Entering Gaussian System, Link 0=/share/apps/g03/g03 Input=Ag10pyrp2.gjf Output=Ag10pyrp2.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/Ag10/Gau-11462.inp -scrdir=/home/vasiliy.znamenskiy/Ag10/ Entering Link 1 = /share/apps//g03/l1.exe PID= 11463. 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 20-Jul-2008 ****************************************** %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. %nosave %chk=Ag10pyrp2.chk ---------------------------------------------------------------------- #P b3lyp/lanl2dz Opt Pop=Regular nosymm Density=Current geom=connectiv ity Freq=Raman ---------------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/22=-1,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=2,22=-1,28=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=2,22=-1,28=1/1; 99/9=1/99; Leave Link 1 at Sun Jul 20 13:31:23 2008, MaxMem= 1009254400 cpu: 6.1 (Enter /share/apps//g03/l101.exe) --------- Ag10pyrp2 --------- Symbolic Z-matrix: Charge = 2 Multiplicity = 1 Ag Ag 1 B1 Ag 2 B2 1 A1 Ag 2 B3 1 A2 3 D1 0 Ag 4 B4 2 A3 1 D2 0 Ag 3 B5 2 A4 1 D3 0 Ag 6 B6 3 A5 2 D4 0 Ag 7 B7 6 A6 3 D5 0 Ag 6 B8 3 A7 2 D6 0 Ag 4 B9 2 A8 1 D7 0 N 1 B10 7 A9 6 D8 0 C 11 B11 1 A10 7 D9 0 C 11 B12 1 A11 7 D10 0 C 12 B13 11 A12 1 D11 0 H 12 B14 11 A13 1 D12 0 C 13 B15 11 A14 1 D13 0 H 13 B16 11 A15 1 D14 0 C 16 B17 13 A16 11 D15 0 H 14 B18 12 A17 11 D16 0 H 16 B19 13 A18 11 D17 0 H 18 B20 16 A19 13 D18 0 Variables: B1 6.81258 B2 2.96702 B3 2.9691 B4 2.83384 B5 2.87763 B6 2.8344 B7 2.83471 B8 2.83427 B9 2.83437 B10 2.04 B11 1.34721 B12 1.3474 B13 1.40688 B14 1.10458 B15 1.40696 B16 1.10466 B17 1.39598 B18 1.09743 B19 1.09744 B20 1.09926 A1 42.47152 A2 42.46872 A3 61.48463 A4 119.13513 A5 101.76651 A6 90.01821 A7 60.49171 A8 61.45604 A9 137.50793 A10 121.39473 A11 121.39473 A12 123.48284 A13 115.72 A14 123.49687 A15 115.70966 A16 118.50535 A17 120.36346 A18 120.36184 A19 120.62194 D1 -179.97641 D2 53.60498 D3 -34.30194 D4 25.14002 D5 59.78922 D6 108.35166 D7 -53.60929 D8 126.41438 D9 44.77311 D10 -135.22689 D11 180. D12 0. D13 179.99328 D14 0.0045 D15 0.0051 D16 179.99407 D17 -179.99624 D18 179.93544 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= 107 107 107 107 107 107 107 107 107 107 AtmWgt= 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 14 12 12 12 1 12 1 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 1 0 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Atom 21 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Leave Link 101 at Sun Jul 20 13:31:37 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.9676 estimate D2E/DX2 ! ! R2 R(1,7) 2.9659 estimate D2E/DX2 ! ! R3 R(1,8) 2.968 estimate D2E/DX2 ! ! R4 R(1,9) 2.9688 estimate D2E/DX2 ! ! R5 R(1,11) 2.04 estimate D2E/DX2 ! ! R6 R(2,3) 2.967 estimate D2E/DX2 ! ! R7 R(2,4) 2.9691 estimate D2E/DX2 ! ! R8 R(2,5) 2.9686 estimate D2E/DX2 ! ! R9 R(2,10) 2.9676 estimate D2E/DX2 ! ! R10 R(3,5) 2.8343 estimate D2E/DX2 ! ! R11 R(3,6) 2.8776 estimate D2E/DX2 ! ! R12 R(3,9) 2.8774 estimate D2E/DX2 ! ! R13 R(3,10) 2.8349 estimate D2E/DX2 ! ! R14 R(4,5) 2.8338 estimate D2E/DX2 ! ! R15 R(4,7) 2.8776 estimate D2E/DX2 ! ! R16 R(4,8) 2.8781 estimate D2E/DX2 ! ! R17 R(4,10) 2.8344 estimate D2E/DX2 ! ! R18 R(5,6) 2.878 estimate D2E/DX2 ! ! R19 R(5,7) 2.878 estimate D2E/DX2 ! ! R20 R(6,7) 2.8344 estimate D2E/DX2 ! ! R21 R(6,9) 2.8343 estimate D2E/DX2 ! ! R22 R(7,8) 2.8347 estimate D2E/DX2 ! ! R23 R(8,9) 2.8345 estimate D2E/DX2 ! ! R24 R(8,10) 2.8777 estimate D2E/DX2 ! ! R25 R(9,10) 2.8779 estimate D2E/DX2 ! ! R26 R(11,12) 1.3472 estimate D2E/DX2 ! ! R27 R(11,13) 1.3474 estimate D2E/DX2 ! ! R28 R(12,14) 1.4069 estimate D2E/DX2 ! ! R29 R(12,15) 1.1046 estimate D2E/DX2 ! ! R30 R(13,16) 1.407 estimate D2E/DX2 ! ! R31 R(13,17) 1.1047 estimate D2E/DX2 ! ! R32 R(14,18) 1.3961 estimate D2E/DX2 ! ! R33 R(14,19) 1.0974 estimate D2E/DX2 ! ! R34 R(16,18) 1.396 estimate D2E/DX2 ! ! R35 R(16,20) 1.0974 estimate D2E/DX2 ! ! R36 R(18,21) 1.0993 estimate D2E/DX2 ! ! A1 A(6,1,8) 84.9797 estimate D2E/DX2 ! ! A2 A(6,1,11) 137.5111 estimate D2E/DX2 ! ! A3 A(7,1,9) 84.9589 estimate D2E/DX2 ! ! A4 A(7,1,11) 137.5079 estimate D2E/DX2 ! ! A5 A(8,1,11) 137.5092 estimate D2E/DX2 ! ! A6 A(9,1,11) 137.5332 estimate D2E/DX2 ! ! A7 A(3,2,4) 84.9402 estimate D2E/DX2 ! ! A8 A(5,2,10) 84.9533 estimate D2E/DX2 ! ! A9 A(2,3,6) 119.1351 estimate D2E/DX2 ! ! A10 A(2,3,9) 119.1074 estimate D2E/DX2 ! ! A11 A(5,3,9) 101.7713 estimate D2E/DX2 ! ! A12 A(5,3,10) 89.998 estimate D2E/DX2 ! ! A13 A(6,3,10) 101.7785 estimate D2E/DX2 ! ! A14 A(2,4,7) 119.1045 estimate D2E/DX2 ! ! A15 A(2,4,8) 119.0737 estimate D2E/DX2 ! ! A16 A(5,4,8) 101.7937 estimate D2E/DX2 ! ! A17 A(5,4,10) 90.0184 estimate D2E/DX2 ! ! A18 A(7,4,10) 101.7741 estimate D2E/DX2 ! ! A19 A(2,5,6) 119.0706 estimate D2E/DX2 ! ! A20 A(2,5,7) 119.1069 estimate D2E/DX2 ! ! A21 A(3,5,4) 90.0028 estimate D2E/DX2 ! ! A22 A(3,5,7) 101.758 estimate D2E/DX2 ! ! A23 A(4,5,6) 101.773 estimate D2E/DX2 ! ! A24 A(1,6,3) 119.1061 estimate D2E/DX2 ! ! A25 A(1,6,5) 119.0646 estimate D2E/DX2 ! ! A26 A(3,6,7) 101.7665 estimate D2E/DX2 ! ! A27 A(5,6,9) 101.7587 estimate D2E/DX2 ! ! A28 A(7,6,9) 89.9848 estimate D2E/DX2 ! ! A29 A(1,7,4) 119.1276 estimate D2E/DX2 ! ! A30 A(1,7,5) 119.1212 estimate D2E/DX2 ! ! A31 A(4,7,6) 101.7679 estimate D2E/DX2 ! ! A32 A(5,7,8) 101.7749 estimate D2E/DX2 ! ! A33 A(6,7,8) 90.0182 estimate D2E/DX2 ! ! A34 A(1,8,4) 119.0385 estimate D2E/DX2 ! ! A35 A(1,8,10) 119.1041 estimate D2E/DX2 ! ! A36 A(4,8,9) 101.7432 estimate D2E/DX2 ! ! A37 A(7,8,9) 89.9729 estimate D2E/DX2 ! ! A38 A(7,8,10) 101.7627 estimate D2E/DX2 ! ! A39 A(1,9,3) 119.0763 estimate D2E/DX2 ! ! A40 A(1,9,10) 119.0747 estimate D2E/DX2 ! ! A41 A(3,9,8) 101.787 estimate D2E/DX2 ! ! A42 A(6,9,8) 90.0241 estimate D2E/DX2 ! ! A43 A(6,9,10) 101.7876 estimate D2E/DX2 ! ! A44 A(2,10,8) 119.1364 estimate D2E/DX2 ! ! A45 A(2,10,9) 119.0712 estimate D2E/DX2 ! ! A46 A(3,10,4) 89.9808 estimate D2E/DX2 ! ! A47 A(3,10,8) 101.7699 estimate D2E/DX2 ! ! A48 A(4,10,9) 101.7541 estimate D2E/DX2 ! ! A49 A(1,11,12) 121.3947 estimate D2E/DX2 ! ! A50 A(1,11,13) 121.3947 estimate D2E/DX2 ! ! A51 A(12,11,13) 117.2105 estimate D2E/DX2 ! ! A52 A(11,12,14) 123.4828 estimate D2E/DX2 ! ! A53 A(11,12,15) 115.72 estimate D2E/DX2 ! ! A54 A(14,12,15) 120.7972 estimate D2E/DX2 ! ! A55 A(11,13,16) 123.4969 estimate D2E/DX2 ! ! A56 A(11,13,17) 115.7097 estimate D2E/DX2 ! ! A57 A(16,13,17) 120.7935 estimate D2E/DX2 ! ! A58 A(12,14,18) 118.5252 estimate D2E/DX2 ! ! A59 A(12,14,19) 120.3635 estimate D2E/DX2 ! ! A60 A(18,14,19) 121.1114 estimate D2E/DX2 ! ! A61 A(13,16,18) 118.5054 estimate D2E/DX2 ! ! A62 A(13,16,20) 120.3618 estimate D2E/DX2 ! ! A63 A(18,16,20) 121.1328 estimate D2E/DX2 ! ! A64 A(14,18,16) 118.7792 estimate D2E/DX2 ! ! A65 A(14,18,21) 120.5988 estimate D2E/DX2 ! ! A66 A(16,18,21) 120.6219 estimate D2E/DX2 ! ! D1 D(8,1,6,3) -34.2453 estimate D2E/DX2 ! ! D2 D(8,1,6,5) 34.3523 estimate D2E/DX2 ! ! D3 D(11,1,6,3) 145.7317 estimate D2E/DX2 ! ! D4 D(11,1,6,5) -145.6708 estimate D2E/DX2 ! ! D5 D(9,1,7,4) 34.3005 estimate D2E/DX2 ! ! D6 D(9,1,7,5) -34.3123 estimate D2E/DX2 ! ! D7 D(11,1,7,4) -145.7012 estimate D2E/DX2 ! ! D8 D(11,1,7,5) 145.686 estimate D2E/DX2 ! ! D9 D(6,1,8,4) -34.3447 estimate D2E/DX2 ! ! D10 D(6,1,8,10) 34.2393 estimate D2E/DX2 ! ! D11 D(11,1,8,4) 145.6784 estimate D2E/DX2 ! ! D12 D(11,1,8,10) -145.7376 estimate D2E/DX2 ! ! D13 D(7,1,9,3) 34.3035 estimate D2E/DX2 ! ! D14 D(7,1,9,10) -34.3063 estimate D2E/DX2 ! ! D15 D(11,1,9,3) -145.6947 estimate D2E/DX2 ! ! D16 D(11,1,9,10) 145.6954 estimate D2E/DX2 ! ! D17 D(6,1,11,12) 134.7886 estimate D2E/DX2 ! ! D18 D(6,1,11,13) -45.2114 estimate D2E/DX2 ! ! D19 D(7,1,11,12) 44.7731 estimate D2E/DX2 ! ! D20 D(7,1,11,13) -135.2269 estimate D2E/DX2 ! ! D21 D(8,1,11,12) -45.2455 estimate D2E/DX2 ! ! D22 D(8,1,11,13) 134.7545 estimate D2E/DX2 ! ! D23 D(9,1,11,12) -135.2294 estimate D2E/DX2 ! ! D24 D(9,1,11,13) 44.7706 estimate D2E/DX2 ! ! D25 D(4,2,3,6) -34.286 estimate D2E/DX2 ! ! D26 D(4,2,3,9) 34.3449 estimate D2E/DX2 ! ! D27 D(3,2,4,7) 34.2567 estimate D2E/DX2 ! ! D28 D(3,2,4,8) -34.3518 estimate D2E/DX2 ! ! D29 D(10,2,5,6) 34.3601 estimate D2E/DX2 ! ! D30 D(10,2,5,7) -34.2363 estimate D2E/DX2 ! ! D31 D(5,2,10,8) 34.2583 estimate D2E/DX2 ! ! D32 D(5,2,10,9) -34.3589 estimate D2E/DX2 ! ! D33 D(9,3,5,4) -59.7919 estimate D2E/DX2 ! ! D34 D(9,3,5,7) 0.0085 estimate D2E/DX2 ! ! D35 D(10,3,5,4) 0.0075 estimate D2E/DX2 ! ! D36 D(10,3,5,7) 59.8079 estimate D2E/DX2 ! ! D37 D(2,3,6,1) 88.8406 estimate D2E/DX2 ! ! D38 D(2,3,6,7) 25.14 estimate D2E/DX2 ! ! D39 D(10,3,6,1) 25.0864 estimate D2E/DX2 ! ! D40 D(10,3,6,7) -38.6142 estimate D2E/DX2 ! ! D41 D(2,3,9,1) -88.9007 estimate D2E/DX2 ! ! D42 D(2,3,9,8) -25.1498 estimate D2E/DX2 ! ! D43 D(5,3,9,1) -25.1159 estimate D2E/DX2 ! ! D44 D(5,3,9,8) 38.6349 estimate D2E/DX2 ! ! D45 D(5,3,10,4) -0.0075 estimate D2E/DX2 ! ! D46 D(5,3,10,8) -59.811 estimate D2E/DX2 ! ! D47 D(6,3,10,4) 59.7968 estimate D2E/DX2 ! ! D48 D(6,3,10,8) -0.0067 estimate D2E/DX2 ! ! D49 D(8,4,5,3) 59.7878 estimate D2E/DX2 ! ! D50 D(8,4,5,6) -0.0061 estimate D2E/DX2 ! ! D51 D(10,4,5,3) -0.0075 estimate D2E/DX2 ! ! D52 D(10,4,5,6) -59.8014 estimate D2E/DX2 ! ! D53 D(2,4,7,1) -88.8429 estimate D2E/DX2 ! ! D54 D(2,4,7,6) -25.0708 estimate D2E/DX2 ! ! D55 D(10,4,7,1) -25.113 estimate D2E/DX2 ! ! D56 D(10,4,7,6) 38.6591 estimate D2E/DX2 ! ! D57 D(2,4,8,1) 88.9267 estimate D2E/DX2 ! ! D58 D(2,4,8,9) 25.1665 estimate D2E/DX2 ! ! D59 D(5,4,8,1) 25.1526 estimate D2E/DX2 ! ! D60 D(5,4,8,9) -38.6076 estimate D2E/DX2 ! ! D61 D(5,4,10,3) 0.0075 estimate D2E/DX2 ! ! D62 D(5,4,10,9) 59.7873 estimate D2E/DX2 ! ! D63 D(7,4,10,3) -59.8099 estimate D2E/DX2 ! ! D64 D(7,4,10,9) -0.0301 estimate D2E/DX2 ! ! D65 D(2,5,6,1) -88.9339 estimate D2E/DX2 ! ! D66 D(2,5,6,9) -25.1579 estimate D2E/DX2 ! ! D67 D(4,5,6,1) -25.1505 estimate D2E/DX2 ! ! D68 D(4,5,6,9) 38.6255 estimate D2E/DX2 ! ! D69 D(2,5,7,1) 88.8498 estimate D2E/DX2 ! ! D70 D(2,5,7,8) 25.0678 estimate D2E/DX2 ! ! D71 D(3,5,7,1) 25.1367 estimate D2E/DX2 ! ! D72 D(3,5,7,8) -38.6453 estimate D2E/DX2 ! ! D73 D(3,6,7,4) -0.0211 estimate D2E/DX2 ! ! D74 D(3,6,7,8) 59.7892 estimate D2E/DX2 ! ! D75 D(9,6,7,4) -59.8107 estimate D2E/DX2 ! ! D76 D(9,6,7,8) -0.0004 estimate D2E/DX2 ! ! D77 D(5,6,9,8) -59.7999 estimate D2E/DX2 ! ! D78 D(5,6,9,10) -0.0013 estimate D2E/DX2 ! ! D79 D(7,6,9,8) 0.0004 estimate D2E/DX2 ! ! D80 D(7,6,9,10) 59.799 estimate D2E/DX2 ! ! D81 D(5,7,8,9) 59.8041 estimate D2E/DX2 ! ! D82 D(5,7,8,10) 0.0101 estimate D2E/DX2 ! ! D83 D(6,7,8,9) 0.0004 estimate D2E/DX2 ! ! D84 D(6,7,8,10) -59.7936 estimate D2E/DX2 ! ! D85 D(4,8,9,3) -0.0221 estimate D2E/DX2 ! ! D86 D(4,8,9,6) 59.7831 estimate D2E/DX2 ! ! D87 D(7,8,9,3) -59.8056 estimate D2E/DX2 ! ! D88 D(7,8,9,6) -0.0004 estimate D2E/DX2 ! ! D89 D(1,8,10,2) -88.7942 estimate D2E/DX2 ! ! D90 D(1,8,10,3) -25.069 estimate D2E/DX2 ! ! D91 D(7,8,10,2) -25.1048 estimate D2E/DX2 ! ! D92 D(7,8,10,3) 38.6204 estimate D2E/DX2 ! ! D93 D(1,9,10,2) 88.9145 estimate D2E/DX2 ! ! D94 D(1,9,10,4) 25.1334 estimate D2E/DX2 ! ! D95 D(6,9,10,2) 25.1697 estimate D2E/DX2 ! ! D96 D(6,9,10,4) -38.6114 estimate D2E/DX2 ! ! D97 D(1,11,12,14) 180.0 estimate D2E/DX2 ! ! D98 D(1,11,12,15) 0.0 estimate D2E/DX2 ! ! D99 D(13,11,12,14) 0.0 estimate D2E/DX2 ! ! D100 D(13,11,12,15) 180.0 estimate D2E/DX2 ! ! D101 D(1,11,13,16) 179.9933 estimate D2E/DX2 ! ! D102 D(1,11,13,17) 0.0045 estimate D2E/DX2 ! ! D103 D(12,11,13,16) -0.0067 estimate D2E/DX2 ! ! D104 D(12,11,13,17) -179.9955 estimate D2E/DX2 ! ! D105 D(11,12,14,18) 0.0081 estimate D2E/DX2 ! ! D106 D(11,12,14,19) 179.9941 estimate D2E/DX2 ! ! D107 D(15,12,14,18) -179.9919 estimate D2E/DX2 ! ! D108 D(15,12,14,19) -0.0059 estimate D2E/DX2 ! ! D109 D(11,13,16,18) 0.0051 estimate D2E/DX2 ! ! D110 D(11,13,16,20) -179.9962 estimate D2E/DX2 ! ! D111 D(17,13,16,18) 179.9933 estimate D2E/DX2 ! ! D112 D(17,13,16,20) -0.008 estimate D2E/DX2 ! ! D113 D(12,14,18,16) -0.0094 estimate D2E/DX2 ! ! D114 D(12,14,18,21) -179.9416 estimate D2E/DX2 ! ! D115 D(19,14,18,16) -179.9953 estimate D2E/DX2 ! ! D116 D(19,14,18,21) 0.0726 estimate D2E/DX2 ! ! D117 D(13,16,18,14) 0.0033 estimate D2E/DX2 ! ! D118 D(13,16,18,21) 179.9354 estimate D2E/DX2 ! ! D119 D(20,16,18,14) -179.9953 estimate D2E/DX2 ! ! D120 D(20,16,18,21) -0.0632 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 13:31:50 2008, MaxMem= 1009254400 cpu: 5.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000000 0.000000 0.000000 2 47 0 0.000000 0.000000 6.812584 3 47 0 2.003402 0.000000 4.624072 4 47 0 -2.004699 -0.000826 4.622440 5 47 0 -0.000585 -2.004366 4.622797 6 47 0 1.417849 -1.416513 2.188630 7 47 0 -1.416551 -1.416453 2.187122 8 47 0 -1.417392 1.418257 2.188311 9 47 0 1.417157 1.417755 2.189800 10 47 0 -0.001426 2.004310 4.624086 11 7 0 0.000071 -0.000312 -2.040000 12 6 0 -1.149867 -0.005100 -2.741841 13 6 0 1.150226 0.004263 -2.741863 14 6 0 -1.201079 -0.005523 -4.147786 15 1 0 -2.077465 -0.008784 -2.142129 16 6 0 1.201885 0.004120 -4.147878 17 1 0 2.077737 0.008052 -2.141880 18 6 0 0.000437 -0.000914 -4.858686 19 1 0 -2.167537 -0.009635 -4.667681 20 1 0 2.168529 0.007920 -4.667446 21 1 0 0.000194 -0.000124 -5.957950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.812584 0.000000 3 Ag 5.039411 2.967019 0.000000 4 Ag 5.038429 2.969100 4.008101 0.000000 5 Ag 5.038625 2.968611 2.834334 2.833840 0.000000 6 Ag 2.967643 5.039619 2.877631 4.431866 2.877967 7 Ag 2.965882 5.040621 4.431832 2.877619 2.878040 8 Ag 2.968023 5.040274 4.432405 2.878143 4.432653 9 Ag 2.968769 5.038700 2.877393 4.431614 4.431747 10 Ag 5.039785 2.967623 2.834889 2.834373 4.008677 11 N 2.040000 8.852584 6.958677 6.957529 6.957665 12 C 2.973199 9.623370 8.012478 7.413729 7.717241 13 C 2.973357 9.623436 7.415183 8.011651 7.719921 14 C 4.318188 11.025985 9.338856 8.806968 9.075224 15 H 2.984067 9.192543 7.901584 6.764965 7.352552 16 C 4.318499 11.026163 8.808493 9.338130 9.077703 17 H 2.984076 9.192361 6.766366 7.900784 7.357317 18 C 4.858686 11.671271 9.691985 9.690837 9.690839 19 H 5.146412 11.683099 10.184965 9.291552 9.746160 20 H 5.146614 11.683051 9.292989 10.184198 9.750024 21 H 5.957950 12.770535 10.769960 10.768670 10.768900 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.834400 0.000000 8 Ag 4.009303 2.834710 0.000000 9 Ag 2.834269 4.007823 2.834549 0.000000 10 Ag 4.432587 4.432041 2.877745 2.877876 0.000000 11 N 4.679426 4.677696 4.679760 4.680839 6.959063 12 C 5.735398 5.133976 5.138474 5.738921 7.720980 13 C 5.138092 5.735998 5.735736 5.137171 7.719049 14 C 6.999989 6.493706 6.497697 7.003277 9.078785 15 H 5.740592 4.600083 4.607044 5.745695 7.358272 16 C 6.497397 7.000461 7.000549 6.496989 9.077228 17 H 4.606317 5.742780 5.740659 4.602944 7.354337 18 C 7.326503 7.324959 7.326968 7.328089 9.692466 19 H 7.864051 7.037858 7.043169 7.868452 9.751152 20 H 7.042607 7.865541 7.864432 7.040882 9.748172 21 H 8.389438 8.387810 8.389453 8.390710 10.770202 11 12 13 14 15 11 N 0.000000 12 C 1.347205 0.000000 13 C 1.347401 2.300113 0.000000 14 C 2.426016 1.406878 2.739590 0.000000 15 H 2.080062 1.104584 3.282962 2.188772 0.000000 16 C 2.426422 2.740030 1.406963 2.402983 3.844129 17 H 2.080179 3.282919 1.104658 3.843758 4.155236 18 C 2.818686 2.409202 2.408938 1.396081 3.420149 19 H 3.406365 2.178195 3.836212 1.097428 2.527158 20 H 3.406721 3.836649 2.178261 3.409470 4.940239 21 H 3.917950 3.415557 3.415524 2.172506 4.344794 16 17 18 19 20 16 C 0.000000 17 H 2.188871 0.000000 18 C 1.395977 3.419984 0.000000 19 H 3.409309 4.939872 2.176390 0.000000 20 H 1.097436 2.527197 2.176527 4.336101 0.000000 21 H 2.172657 4.344956 1.099264 2.522686 2.523319 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1435719 0.0561252 0.0556045 Leave Link 202 at Sun Jul 20 13:32:02 2008, MaxMem= 1009254400 cpu: 4.5 (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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3314.8572042036 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 13:32:13 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= 7260 NPrTT= 42538 LenC2= 6780 LenP2D= 28172. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 13:32:42 2008, MaxMem= 1009254400 cpu: 68.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 13:32:54 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 13303.9726617895 Leave Link 401 at Sun Jul 20 13:33:22 2008, MaxMem= 1009254400 cpu: 68.1 (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. 281521 words used for storage of precomputed grid. IEnd= 625319 IEndB= 625319 NGot=1009254400 MDV=1008738442 LenX=1008738442 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1704.05978409598 DIIS: error= 2.04D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1704.05978409598 IErMin= 1 ErrMin= 2.04D-01 ErrMax= 2.04D-01 EMaxC= 1.00D-01 BMatC= 3.88D+00 BMatP= 3.88D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 GapD= 0.064 DampG=0.500 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.00D-02 MaxDP=1.22D+00 OVMax= 2.06D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.13D-03 CP: 9.66D-01 E= -1704.36067761172 Delta-E= -0.300893515745 Rises=F Damp=T DIIS: error= 1.79D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.36067761172 IErMin= 2 ErrMin= 1.79D-01 ErrMax= 1.79D-01 EMaxC= 1.00D-01 BMatC= 2.74D+00 BMatP= 3.88D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.435D+01 0.535D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.71D-02 MaxDP=1.11D+00 DE=-3.01D-01 OVMax= 7.61D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.04D-02 CP: 7.33D-01 3.00D+00 E= -1705.13771747861 Delta-E= -0.777039866885 Rises=F Damp=F DIIS: error= 5.08D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.13771747861 IErMin= 3 ErrMin= 5.08D-02 ErrMax= 5.08D-02 EMaxC= 1.00D-01 BMatC= 7.24D-01 BMatP= 2.74D+00 IDIUse=3 WtCom= 4.92D-01 WtEn= 5.08D-01 Large coefficients: NSaved= 3 BigCof= 14.39 CofMax= 10.00 Det=-1.15D-03 Inversion failed. Reducing to 2 matrices. Coeff-Com: 0.295D+00 0.705D+00 Coeff-En: 0.153D+00 0.847D+00 Coeff: 0.223D+00 0.777D+00 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=5.71D-03 MaxDP=1.32D-01 DE=-7.77D-01 OVMax= 1.65D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 5.55D-03 CP: 7.63D-01 3.00D+00 9.26D-01 E= -1705.43473360682 Delta-E= -0.297016128212 Rises=F Damp=F DIIS: error= 3.61D-02 at cycle 4 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.43473360682 IErMin= 3 ErrMin= 3.61D-02 ErrMax= 3.61D-02 EMaxC= 1.00D-01 BMatC= 3.59D-01 BMatP= 7.24D-01 IDIUse=3 WtCom= 6.39D-01 WtEn= 3.61D-01 Coeff-Com: -0.530D-03 0.412D+00 0.588D+00 Coeff-En: 0.000D+00 0.368D+00 0.632D+00 Coeff: -0.339D-03 0.396D+00 0.604D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.96D-03 MaxDP=5.57D-02 DE=-2.97D-01 OVMax= 1.27D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.23D-03 CP: 7.49D-01 3.00D+00 9.59D-01 5.27D-01 E= -1705.78490245967 Delta-E= -0.350168852854 Rises=F Damp=F DIIS: error= 1.47D-02 at cycle 5 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.78490245967 IErMin= 4 ErrMin= 1.47D-02 ErrMax= 1.47D-02 EMaxC= 1.00D-01 BMatC= 1.06D-02 BMatP= 3.59D-01 IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 Coeff-Com: -0.414D-02 0.228D+00 0.364D+00 0.412D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.353D-02 0.195D+00 0.310D+00 0.499D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.41D-04 MaxDP=2.64D-02 DE=-3.50D-01 OVMax= 5.68D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.68D-04 CP: 7.49D-01 3.00D+00 9.62D-01 5.84D-01 4.44D-01 E= -1705.79674609919 Delta-E= -0.011843639518 Rises=F Damp=F DIIS: error= 6.62D-03 at cycle 6 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.79674609919 IErMin= 5 ErrMin= 6.62D-03 ErrMax= 6.62D-03 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 1.06D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.62D-02 Coeff-Com: -0.130D-02 0.640D-01 0.109D+00 0.315D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.144D+00 0.856D+00 Coeff: -0.122D-02 0.598D-01 0.102D+00 0.304D+00 0.536D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.24D-04 MaxDP=1.47D-02 DE=-1.18D-02 OVMax= 2.19D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.59D-04 CP: 7.49D-01 3.00D+00 9.63D-01 5.75D-01 5.00D-01 CP: 6.43D-01 E= -1705.79863280440 Delta-E= -0.001886705209 Rises=F Damp=F DIIS: error= 2.13D-03 at cycle 7 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.79863280440 IErMin= 6 ErrMin= 2.13D-03 ErrMax= 2.13D-03 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 1.86D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02 Coeff-Com: 0.868D-04-0.819D-03 0.259D-02 0.125D+00 0.381D+00 0.492D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.112D+00 0.888D+00 Coeff: 0.850D-04-0.802D-03 0.253D-02 0.123D+00 0.375D+00 0.501D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=8.36D-05 MaxDP=5.97D-03 DE=-1.89D-03 OVMax= 7.00D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.51D-05 CP: 7.49D-01 3.00D+00 9.62D-01 5.74D-01 5.27D-01 CP: 6.96D-01 6.36D-01 E= -1705.79891923040 Delta-E= -0.000286425998 Rises=F Damp=F DIIS: error= 3.15D-04 at cycle 8 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.79891923040 IErMin= 7 ErrMin= 3.15D-04 ErrMax= 3.15D-04 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 2.90D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 Coeff-Com: 0.111D-03-0.229D-02-0.160D-02 0.675D-01 0.225D+00 0.328D+00 Coeff-Com: 0.383D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.111D-03-0.228D-02-0.159D-02 0.673D-01 0.224D+00 0.327D+00 Coeff: 0.385D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=1.33D-03 DE=-2.86D-04 OVMax= 4.11D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.69D-05 CP: 7.49D-01 3.00D+00 9.62D-01 5.74D-01 5.31D-01 CP: 7.07D-01 6.18D-01 3.07D-01 E= -1705.79894423681 Delta-E= -0.000025006414 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 9 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1705.79894423681 IErMin= 8 ErrMin= 1.00D-04 ErrMax= 1.00D-04 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 1.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: 0.672D-04-0.152D-02-0.146D-02 0.334D-01 0.118D+00 0.176D+00 Coeff-Com: 0.273D+00 0.403D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.138D+00 0.862D+00 Coeff: 0.671D-04-0.152D-02-0.146D-02 0.334D-01 0.118D+00 0.176D+00 Coeff: 0.273D+00 0.403D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=2.81D-04 DE=-2.50D-05 OVMax= 1.14D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 5.79D-06 CP: 7.49D-01 3.00D+00 9.62D-01 5.74D-01 5.31D-01 CP: 7.08D-01 6.12D-01 4.68D-01 5.16D-01 E= -1705.79894782600 Delta-E= -0.000003589192 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 10 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1705.79894782600 IErMin= 9 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 2.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.864D-05-0.300D-03-0.516D-03 0.251D-03 0.740D-02 0.135D-01 Coeff-Com: 0.608D-01 0.239D+00 0.680D+00 Coeff: 0.864D-05-0.300D-03-0.516D-03 0.251D-03 0.740D-02 0.135D-01 Coeff: 0.608D-01 0.239D+00 0.680D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=6.87D-05 DE=-3.59D-06 OVMax= 2.19D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 7.49D-01 3.00D+00 9.62D-01 5.74D-01 5.30D-01 CP: 7.10D-01 6.16D-01 4.51D-01 6.08D-01 7.59D-01 E= -1705.79894804953 Delta-E= -0.000000223527 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 11 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1705.79894804953 IErMin=10 ErrMin= 2.83D-06 ErrMax= 2.83D-06 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-06-0.377D-04-0.111D-03-0.839D-03-0.125D-02-0.386D-03 Coeff-Com: 0.115D-01 0.564D-01 0.202D+00 0.733D+00 Coeff: -0.470D-06-0.377D-04-0.111D-03-0.839D-03-0.125D-02-0.386D-03 Coeff: 0.115D-01 0.564D-01 0.202D+00 0.733D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=1.59D-05 DE=-2.24D-07 OVMax= 2.16D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.78D-07 CP: 7.49D-01 3.00D+00 9.62D-01 5.74D-01 5.30D-01 CP: 7.10D-01 6.17D-01 4.55D-01 6.09D-01 7.50D-01 CP: 8.77D-01 E= -1705.79894804540 Delta-E= 0.000000004130 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 12 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1705.79894804953 IErMin=11 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 4.36D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.779D-06-0.180D-05-0.310D-04-0.494D-03-0.130D-02-0.128D-02 Coeff-Com: 0.120D-02 0.114D-01 0.579D-01 0.402D+00 0.531D+00 Coeff: -0.779D-06-0.180D-05-0.310D-04-0.494D-03-0.130D-02-0.128D-02 Coeff: 0.120D-02 0.114D-01 0.579D-01 0.402D+00 0.531D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=5.88D-06 DE= 4.13D-09 OVMax= 8.69D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.29D-08 CP: 7.49D-01 3.00D+00 9.62D-01 5.74D-01 5.30D-01 CP: 7.10D-01 6.17D-01 4.55D-01 6.09D-01 7.61D-01 CP: 9.00D-01 7.93D-01 E= -1705.79894804671 Delta-E= -0.000000001312 Rises=F Damp=F DIIS: error= 5.67D-07 at cycle 13 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1705.79894804953 IErMin=12 ErrMin= 5.67D-07 ErrMax= 5.67D-07 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 4.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-06 0.516D-05-0.841D-06-0.136D-03-0.458D-03-0.585D-03 Coeff-Com: -0.914D-03-0.175D-02 0.355D-02 0.989D-01 0.234D+00 0.668D+00 Coeff: -0.299D-06 0.516D-05-0.841D-06-0.136D-03-0.458D-03-0.585D-03 Coeff: -0.914D-03-0.175D-02 0.355D-02 0.989D-01 0.234D+00 0.668D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.02D-08 MaxDP=1.32D-06 DE=-1.31D-09 OVMax= 1.91D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.57D-08 CP: 7.49D-01 3.00D+00 9.62D-01 5.74D-01 5.30D-01 CP: 7.10D-01 6.17D-01 4.55D-01 6.09D-01 7.63D-01 CP: 9.14D-01 7.76D-01 8.97D-01 E= -1705.79894805197 Delta-E= -0.000000005259 Rises=F Damp=F DIIS: error= 8.31D-08 at cycle 14 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1705.79894805197 IErMin=13 ErrMin= 8.31D-08 ErrMax= 8.31D-08 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 2.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-07 0.122D-05 0.120D-05-0.680D-05-0.393D-04-0.935D-04 Coeff-Com: -0.415D-03-0.155D-02-0.341D-02-0.499D-02 0.245D-01 0.219D+00 Coeff-Com: 0.767D+00 Coeff: -0.365D-07 0.122D-05 0.120D-05-0.680D-05-0.393D-04-0.935D-04 Coeff: -0.415D-03-0.155D-02-0.341D-02-0.499D-02 0.245D-01 0.219D+00 Coeff: 0.767D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=4.18D-07 DE=-5.26D-09 OVMax= 1.05D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.74D-09 CP: 7.49D-01 3.00D+00 9.62D-01 5.74D-01 5.30D-01 CP: 7.10D-01 6.17D-01 4.55D-01 6.09D-01 7.63D-01 CP: 9.16D-01 7.92D-01 9.35D-01 9.27D-01 E= -1705.79894805113 Delta-E= 0.000000000845 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 15 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1705.79894805197 IErMin=14 ErrMin= 4.28D-08 ErrMax= 4.28D-08 EMaxC= 1.00D-01 BMatC= 3.01D-13 BMatP= 1.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-08 0.559D-06 0.115D-05 0.660D-05 0.973D-05-0.103D-04 Coeff-Com: -0.178D-03-0.813D-03-0.232D-02-0.950D-02-0.306D-02 0.712D-01 Coeff-Com: 0.412D+00 0.532D+00 Coeff: 0.254D-08 0.559D-06 0.115D-05 0.660D-05 0.973D-05-0.103D-04 Coeff: -0.178D-03-0.813D-03-0.232D-02-0.950D-02-0.306D-02 0.712D-01 Coeff: 0.412D+00 0.532D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.09D-09 MaxDP=1.17D-07 DE= 8.45D-10 OVMax= 3.68D-07 SCF Done: E(RB+HF-LYP) = -1705.79894805 A.U. after 15 cycles Convg = 0.5091D-08 -V/T = 3.1679 S**2 = 0.0000 KE= 7.868394572525D+02 PE=-1.028160206866D+04 EE= 4.474106459158D+03 Leave Link 502 at Sun Jul 20 13:44:47 2008, MaxMem= 1009254400 cpu: 2668.4 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. 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-0.00441 0.04986 274 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 275 4PZ 0.00428 0.00000 0.00038 -0.00158 0.01724 276 5PX -0.00486 0.00040 0.00249 0.00382 -0.02426 277 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 278 5PZ -0.00562 0.00032 0.00055 0.00001 0.00418 279 19 H 1S 0.00455 -0.00001 -0.00028 0.00000 0.00000 280 2S -0.00044 -0.00013 -0.00009 0.00000 0.00012 281 20 H 1S 0.00010 0.00000 0.00000 -0.00219 0.03876 282 2S 0.00056 0.00000 0.00000 -0.00030 0.00550 283 21 H 1S -0.00159 0.00000 0.00000 0.00000 -0.00021 284 2S 0.00182 0.00000 -0.00005 0.00015 -0.00207 261 262 263 264 265 261 3S 0.25024 262 4PX 0.00000 0.60507 263 4PY 0.00000 0.00000 0.48284 264 4PZ 0.00000 0.00000 0.00000 0.55877 265 5PX 0.00000 0.02616 0.00000 0.00000 0.04062 266 5PY 0.00000 0.00000 0.08357 0.00000 0.00000 267 5PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 268 17 H 1S -0.00307 -0.00034 0.00000 -0.00133 -0.00216 269 2S -0.00830 -0.00262 0.00000 -0.01414 -0.00134 270 18 C 1S -0.00110 -0.00441 0.00000 -0.00153 0.00075 271 2S 0.01491 0.04910 0.00000 0.01769 0.00249 272 3S 0.01355 0.03490 0.00000 0.01099 0.00111 273 4PX 0.03465 0.06761 0.00000 0.04702 0.00099 274 4PY 0.00000 0.00000 0.05566 0.00000 0.00000 275 4PZ 0.01632 0.04432 0.00000 -0.00382 -0.00207 276 5PX -0.02990 0.00041 0.00000 0.01096 0.00224 277 5PY 0.00000 0.00000 0.02732 0.00000 0.00000 278 5PZ 0.00456 -0.00316 0.00000 0.00375 -0.00170 279 19 H 1S 0.00012 0.00001 0.00000 0.00000 0.00034 280 2S 0.00131 0.00090 0.00000 0.00007 0.00020 281 20 H 1S 0.03956 0.10168 0.00000 0.02907 0.02396 282 2S 0.00164 0.06153 0.00000 0.01283 0.01120 283 21 H 1S -0.00306 -0.00038 0.00000 -0.00120 0.00148 284 2S -0.00764 -0.00412 0.00000 -0.01033 0.00127 266 267 268 269 270 266 5PY 0.05069 267 5PZ 0.00000 0.03071 268 17 H 1S 0.00000 -0.00001 0.20978 269 2S 0.00000 0.00402 0.08739 0.10333 270 18 C 1S 0.00000 0.00149 0.00000 0.00000 2.07931 271 2S 0.00000 -0.01153 0.00000 0.00009 -0.03812 272 3S 0.00000 -0.01115 0.00006 0.00070 -0.03129 273 4PX 0.00000 0.00811 0.00000 0.00048 0.00000 274 4PY 0.02862 0.00000 0.00000 0.00000 0.00000 275 4PZ 0.00000 0.00427 0.00000 0.00038 0.00000 276 5PX 0.00000 -0.00486 0.00040 0.00249 0.00000 277 5PY 0.01999 0.00000 0.00000 0.00000 0.00000 278 5PZ 0.00000 -0.00561 0.00032 0.00055 0.00000 279 19 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000 280 2S 0.00000 0.00056 0.00000 0.00000 0.00012 281 20 H 1S 0.00000 0.00455 -0.00001 -0.00028 0.00000 282 2S 0.00000 -0.00044 -0.00013 -0.00009 0.00012 283 21 H 1S 0.00000 -0.00159 0.00000 0.00000 -0.00216 284 2S 0.00000 0.00181 0.00000 -0.00005 0.00008 271 272 273 274 275 271 2S 0.38387 272 3S 0.22303 0.21600 273 4PX 0.00000 0.00000 0.56983 274 4PY 0.00000 0.00000 0.00000 0.44109 275 4PZ 0.00000 0.00000 0.00000 0.00000 0.62006 276 5PX 0.00000 0.00000 -0.00283 0.00000 0.00000 277 5PY 0.00000 0.00000 0.00000 0.07155 0.00000 278 5PZ 0.00000 0.00000 0.00000 0.00000 0.04389 279 19 H 1S -0.00020 -0.00226 -0.00153 0.00000 0.00001 280 2S -0.00162 -0.00470 -0.01721 0.00000 0.00000 281 20 H 1S -0.00020 -0.00226 -0.00153 0.00000 0.00002 282 2S -0.00162 -0.00470 -0.01720 0.00000 0.00000 283 21 H 1S 0.03832 0.04024 0.00000 0.00000 0.13206 284 2S 0.00152 0.00529 0.00000 0.00000 0.07459 276 277 278 279 280 276 5PX 0.03886 277 5PY 0.00000 0.04032 278 5PZ 0.00000 0.00000 0.03785 279 19 H 1S 0.00114 0.00000 0.00029 0.20435 280 2S 0.00738 0.00000 0.00018 0.07481 0.08165 281 20 H 1S 0.00114 0.00000 0.00029 0.00000 0.00000 282 2S 0.00737 0.00000 0.00018 0.00000 -0.00008 283 21 H 1S 0.00000 0.00000 0.02999 -0.00001 -0.00040 284 2S 0.00000 0.00000 0.01286 -0.00041 -0.00152 281 282 283 284 281 20 H 1S 0.20434 282 2S 0.07480 0.08163 283 21 H 1S -0.00001 -0.00039 0.20521 284 2S -0.00041 -0.00152 0.07409 0.08082 Gross orbital populations: 1 1 1 Ag 1S 1.98769 2 2S 0.58499 3 3S 0.08349 4 4PX 1.99812 5 4PY 1.99820 6 4PZ 2.00106 7 5PX 0.06268 8 5PY 0.05666 9 5PZ 0.26096 10 6PX 0.00057 11 6PY -0.00686 12 6PZ -0.00146 13 7D 0 1.62899 14 7D+1 1.68077 15 7D-1 1.67680 16 7D+2 1.69751 17 7D-2 1.68917 18 8D 0 0.29086 19 8D+1 0.29577 20 8D-1 0.28619 21 8D+2 0.29556 22 8D-2 0.29031 23 2 Ag 1S 1.98996 24 2S 0.55431 25 3S 0.27723 26 4PX 1.99791 27 4PY 1.99792 28 4PZ 1.99823 29 5PX 0.04533 30 5PY 0.04608 31 5PZ 0.09435 32 6PX -0.01666 33 6PY -0.01643 34 6PZ 0.00666 35 7D 0 1.69387 36 7D+1 1.68314 37 7D-1 1.68339 38 7D+2 1.68961 39 7D-2 1.69726 40 8D 0 0.29700 41 8D+1 0.28998 42 8D-1 0.28992 43 8D+2 0.29244 44 8D-2 0.29670 45 3 Ag 1S 1.98791 46 2S 0.66129 47 3S 0.09783 48 4PX 1.99812 49 4PY 1.99807 50 4PZ 1.99815 51 5PX 0.05989 52 5PY 0.10347 53 5PZ 0.09663 54 6PX -0.01807 55 6PY -0.02333 56 6PZ -0.03014 57 7D 0 1.67494 58 7D+1 1.68590 59 7D-1 1.67562 60 7D+2 1.69068 61 7D-2 1.68227 62 8D 0 0.29342 63 8D+1 0.29347 64 8D-1 0.29447 65 8D+2 0.29599 66 8D-2 0.28852 67 4 Ag 1S 1.98792 68 2S 0.66116 69 3S 0.09810 70 4PX 1.99812 71 4PY 1.99807 72 4PZ 1.99815 73 5PX 0.05984 74 5PY 0.10348 75 5PZ 0.09658 76 6PX -0.01801 77 6PY -0.02336 78 6PZ -0.03006 79 7D 0 1.67495 80 7D+1 1.68594 81 7D-1 1.67562 82 7D+2 1.69068 83 7D-2 1.68227 84 8D 0 0.29342 85 8D+1 0.29347 86 8D-1 0.29447 87 8D+2 0.29599 88 8D-2 0.28851 89 5 Ag 1S 1.98791 90 2S 0.66433 91 3S 0.10102 92 4PX 1.99806 93 4PY 1.99812 94 4PZ 1.99815 95 5PX 0.10193 96 5PY 0.05962 97 5PZ 0.09677 98 6PX -0.01754 99 6PY -0.01874 100 6PZ -0.02560 101 7D 0 1.67481 102 7D+1 1.67557 103 7D-1 1.68591 104 7D+2 1.69066 105 7D-2 1.68196 106 8D 0 0.29348 107 8D+1 0.29442 108 8D-1 0.29348 109 8D+2 0.29600 110 8D-2 0.28856 111 6 Ag 1S 1.98768 112 2S 0.68784 113 3S 0.10641 114 4PX 1.99811 115 4PY 1.99811 116 4PZ 1.99805 117 5PX 0.08169 118 5PY 0.08157 119 5PZ 0.07749 120 6PX -0.02057 121 6PY -0.01932 122 6PZ -0.01738 123 7D 0 1.67841 124 7D+1 1.67776 125 7D-1 1.67762 126 7D+2 1.68217 127 7D-2 1.68888 128 8D 0 0.29254 129 8D+1 0.29435 130 8D-1 0.29423 131 8D+2 0.28852 132 8D-2 0.29627 133 7 Ag 1S 1.98768 134 2S 0.68792 135 3S 0.10569 136 4PX 1.99811 137 4PY 1.99811 138 4PZ 1.99805 139 5PX 0.08172 140 5PY 0.08154 141 5PZ 0.07752 142 6PX -0.02064 143 6PY -0.01935 144 6PZ -0.01734 145 7D 0 1.67840 146 7D+1 1.67775 147 7D-1 1.67761 148 7D+2 1.68217 149 7D-2 1.68887 150 8D 0 0.29253 151 8D+1 0.29436 152 8D-1 0.29423 153 8D+2 0.28853 154 8D-2 0.29626 155 8 Ag 1S 1.98769 156 2S 0.68772 157 3S 0.10658 158 4PX 1.99811 159 4PY 1.99811 160 4PZ 1.99805 161 5PX 0.08171 162 5PY 0.08150 163 5PZ 0.07746 164 6PX -0.02058 165 6PY -0.01929 166 6PZ -0.01739 167 7D 0 1.67842 168 7D+1 1.67778 169 7D-1 1.67762 170 7D+2 1.68217 171 7D-2 1.68889 172 8D 0 0.29254 173 8D+1 0.29436 174 8D-1 0.29422 175 8D+2 0.28853 176 8D-2 0.29626 177 9 Ag 1S 1.98768 178 2S 0.68781 179 3S 0.10607 180 4PX 1.99811 181 4PY 1.99811 182 4PZ 1.99805 183 5PX 0.08169 184 5PY 0.08153 185 5PZ 0.07748 186 6PX -0.02059 187 6PY -0.01931 188 6PZ -0.01740 189 7D 0 1.67841 190 7D+1 1.67776 191 7D-1 1.67762 192 7D+2 1.68218 193 7D-2 1.68888 194 8D 0 0.29254 195 8D+1 0.29435 196 8D-1 0.29423 197 8D+2 0.28852 198 8D-2 0.29627 199 10 Ag 1S 1.98792 200 2S 0.66436 201 3S 0.10091 202 4PX 1.99806 203 4PY 1.99812 204 4PZ 1.99815 205 5PX 0.10191 206 5PY 0.05965 207 5PZ 0.09677 208 6PX -0.01752 209 6PY -0.01878 210 6PZ -0.02567 211 7D 0 1.67482 212 7D+1 1.67557 213 7D-1 1.68588 214 7D+2 1.69067 215 7D-2 1.68197 216 8D 0 0.29349 217 8D+1 0.29442 218 8D-1 0.29348 219 8D+2 0.29600 220 8D-2 0.28856 221 11 N 1S 1.99871 222 2S 0.84626 223 3S 0.74552 224 4PX 0.99152 225 4PY 0.93616 226 4PZ 1.10746 227 5PX -0.05012 228 5PY 0.37986 229 5PZ 0.35326 230 12 C 1S 1.99814 231 2S 0.75953 232 3S 0.47533 233 4PX 0.89293 234 4PY 0.74298 235 4PZ 0.94589 236 5PX 0.07773 237 5PY 0.20136 238 5PZ 0.01093 239 13 C 1S 1.99814 240 2S 0.75952 241 3S 0.47544 242 4PX 0.89281 243 4PY 0.74295 244 4PZ 0.94586 245 5PX 0.07770 246 5PY 0.20141 247 5PZ 0.01098 248 14 C 1S 1.99819 249 2S 0.74960 250 3S 0.53493 251 4PX 0.96843 252 4PY 0.73300 253 4PZ 0.91658 254 5PX 0.07702 255 5PY 0.21726 256 5PZ -0.03442 257 15 H 1S 0.51549 258 2S 0.25296 259 16 C 1S 1.99819 260 2S 0.74960 261 3S 0.53497 262 4PX 0.96847 263 4PY 0.73299 264 4PZ 0.91653 265 5PX 0.07703 266 5PY 0.21724 267 5PZ -0.03447 268 17 H 1S 0.51546 269 2S 0.25305 270 18 C 1S 1.99819 271 2S 0.76031 272 3S 0.51816 273 4PX 0.92909 274 4PY 0.68031 275 4PZ 0.98327 276 5PX -0.07802 277 5PY 0.20002 278 5PZ 0.13879 279 19 H 1S 0.50738 280 2S 0.22243 281 20 H 1S 0.50737 282 2S 0.22241 283 21 H 1S 0.50837 284 2S 0.21081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.486831 -0.008566 0.002640 0.002649 0.003911 0.062611 2 Ag -0.008566 18.585376 0.077269 0.077328 0.078086 0.000169 3 Ag 0.002640 0.077269 18.526556 -0.025372 0.052330 0.066152 4 Ag 0.002649 0.077328 -0.025372 18.526447 0.052536 -0.006378 5 Ag 0.003911 0.078086 0.052330 0.052536 18.532290 0.070290 6 Ag 0.062611 0.000169 0.066152 -0.006378 0.070290 18.559039 7 Ag 0.062340 0.000172 -0.006353 0.066137 0.070206 0.050313 8 Ag 0.062620 0.000136 -0.006344 0.066202 -0.006985 -0.025186 9 Ag 0.062553 0.000163 0.066124 -0.006369 -0.006997 0.057833 10 Ag 0.003877 0.078046 0.052341 0.052382 -0.026847 -0.006972 11 N 0.124963 0.000012 0.000472 0.000477 -0.000305 0.005035 12 C -0.012877 -0.000006 -0.000115 -0.000308 0.000135 -0.002928 13 C -0.012816 -0.000006 -0.000306 -0.000116 0.000132 0.001597 14 C -0.002297 0.000000 0.000006 0.000074 -0.000008 -0.000091 15 H 0.011715 0.000000 -0.000049 -0.000320 0.000063 0.001260 16 C -0.002282 0.000000 0.000074 0.000006 -0.000008 0.001298 17 H 0.011695 0.000000 -0.000318 -0.000050 0.000057 -0.003472 18 C -0.006060 0.000000 -0.000006 -0.000006 0.000006 0.000167 19 H 0.001964 0.000000 0.000001 -0.000016 -0.000002 0.000162 20 H 0.001960 0.000000 -0.000016 0.000001 -0.000002 -0.000441 21 H 0.000612 0.000000 0.000001 0.000001 -0.000001 -0.000030 7 8 9 10 11 12 1 Ag 0.062340 0.062620 0.062553 0.003877 0.124963 -0.012877 2 Ag 0.000172 0.000136 0.000163 0.078046 0.000012 -0.000006 3 Ag -0.006353 -0.006344 0.066124 0.052341 0.000472 -0.000115 4 Ag 0.066137 0.066202 -0.006369 0.052382 0.000477 -0.000308 5 Ag 0.070206 -0.006985 -0.006997 -0.026847 -0.000305 0.000135 6 Ag 0.050313 -0.025186 0.057833 -0.006972 0.005035 -0.002928 7 Ag 18.558897 0.057672 -0.025350 -0.006969 0.005039 0.001661 8 Ag 0.057672 18.558953 0.050538 0.070298 0.005063 0.001585 9 Ag -0.025350 0.050538 18.558733 0.070206 0.004970 -0.002927 10 Ag -0.006969 0.070298 0.070206 18.532277 -0.000303 0.000132 11 N 0.005039 0.005063 0.004970 -0.000303 6.574975 0.385678 12 C 0.001661 0.001585 -0.002927 0.000132 0.385678 5.185287 13 C -0.002945 -0.002933 0.001644 0.000133 0.385759 -0.158988 14 C 0.001295 0.001299 -0.000095 -0.000007 -0.047471 0.477780 15 H -0.003430 -0.003489 0.001263 0.000056 -0.032899 0.330360 16 C -0.000092 -0.000088 0.001283 -0.000008 -0.047458 -0.025036 17 H 0.001268 0.001257 -0.003434 0.000062 -0.032911 0.003228 18 C 0.000172 0.000166 0.000168 0.000006 -0.027999 -0.062279 19 H -0.000446 -0.000441 0.000163 -0.000002 0.002837 -0.020388 20 H 0.000163 0.000161 -0.000444 -0.000002 0.002835 0.000631 21 H -0.000031 -0.000030 -0.000030 -0.000001 -0.000131 0.004192 13 14 15 16 17 18 1 Ag -0.012816 -0.002297 0.011715 -0.002282 0.011695 -0.006060 2 Ag -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 3 Ag -0.000306 0.000006 -0.000049 0.000074 -0.000318 -0.000006 4 Ag -0.000116 0.000074 -0.000320 0.000006 -0.000050 -0.000006 5 Ag 0.000132 -0.000008 0.000063 -0.000008 0.000057 0.000006 6 Ag 0.001597 -0.000091 0.001260 0.001298 -0.003472 0.000167 7 Ag -0.002945 0.001295 -0.003430 -0.000092 0.001268 0.000172 8 Ag -0.002933 0.001299 -0.003489 -0.000088 0.001257 0.000166 9 Ag 0.001644 -0.000095 0.001263 0.001283 -0.003434 0.000168 10 Ag 0.000133 -0.000007 0.000056 -0.000008 0.000062 0.000006 11 N 0.385759 -0.047471 -0.032899 -0.047458 -0.032911 -0.027999 12 C -0.158988 0.477780 0.330360 -0.025036 0.003228 -0.062279 13 C 5.185182 -0.025023 0.003224 0.477772 0.330346 -0.062302 14 C -0.025023 5.015946 -0.031455 -0.044909 -0.000381 0.510732 15 H 0.003224 -0.031455 0.487803 -0.000381 -0.000164 0.005459 16 C 0.477772 -0.044909 -0.000381 5.015913 -0.031454 0.510732 17 H 0.330346 -0.000381 -0.000164 -0.031454 0.487888 0.005461 18 C -0.062302 0.510732 0.005459 0.510732 0.005461 4.959681 19 H 0.000631 0.327360 -0.000512 0.003716 0.000002 -0.018395 20 H -0.020377 0.003713 0.000002 0.327349 -0.000511 -0.018393 21 H 0.004191 -0.025886 -0.000053 -0.025891 -0.000053 0.332789 19 20 21 1 Ag 0.001964 0.001960 0.000612 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000001 -0.000016 0.000001 4 Ag -0.000016 0.000001 0.000001 5 Ag -0.000002 -0.000002 -0.000001 6 Ag 0.000162 -0.000441 -0.000030 7 Ag -0.000446 0.000163 -0.000031 8 Ag -0.000441 0.000161 -0.000030 9 Ag 0.000163 -0.000444 -0.000030 10 Ag -0.000002 -0.000002 -0.000001 11 N 0.002837 0.002835 -0.000131 12 C -0.020388 0.000631 0.004192 13 C 0.000631 -0.020377 0.004191 14 C 0.327360 0.003713 -0.025886 15 H -0.000512 0.000002 -0.000053 16 C 0.003716 0.327349 -0.025891 17 H 0.000002 -0.000511 -0.000053 18 C -0.018395 -0.018393 0.332789 19 H 0.435607 -0.000082 -0.002344 20 H -0.000082 0.435569 -0.002341 21 H -0.002344 -0.002341 0.434219 Mulliken atomic charges: 1 1 Ag 0.141960 2 Ag 0.111823 3 Ag 0.194916 4 Ag 0.194696 5 Ag 0.181114 6 Ag 0.169572 7 Ag 0.170280 8 Ag 0.169546 9 Ag 0.170005 10 Ag 0.181296 11 N -0.308638 12 C -0.104815 13 C -0.104797 14 C -0.160580 15 H 0.231547 16 C -0.160536 17 H 0.231485 18 C -0.130099 19 H 0.270185 20 H 0.270224 21 H 0.280818 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.141960 2 Ag 0.111823 3 Ag 0.194916 4 Ag 0.194696 5 Ag 0.181114 6 Ag 0.169572 7 Ag 0.170280 8 Ag 0.169546 9 Ag 0.170005 10 Ag 0.181296 11 N -0.308638 12 C 0.126732 13 C 0.126687 14 C 0.109605 15 H 0.000000 16 C 0.109688 17 H 0.000000 18 C 0.150719 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 2.00000 Electronic spatial extent (au): = 14901.3271 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0016 Y= 0.0010 Z= 19.9157 Tot= 19.9157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -191.5467 YY= -203.6632 ZZ= -12.9106 XY= 0.0402 XZ= -0.0118 YZ= 0.0096 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5066 YY= -67.6230 ZZ= 123.1296 XY= 0.0402 XZ= -0.0118 YZ= 0.0096 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0897 YYY= -0.0337 ZZZ= -774.8532 XYY= 0.0202 XXY= -0.0210 XXZ= -481.6503 XZZ= 0.0194 YZZ= -0.0144 YYZ= -437.3363 XYZ= -0.1995 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2120.0984 YYYY= -1936.4149 ZZZZ=-11717.1139 XXXY= -0.0871 XXXZ= 0.2830 YYYX= -0.4367 YYYZ= -0.6638 ZZZX= 0.1740 ZZZY= -0.5133 XXYY= -689.4772 XXZZ= -3238.0060 YYZZ= -3379.5530 XXYZ= -0.1995 YYXZ= 0.1013 ZZXY= 0.5755 N-N= 3.314857204204D+03 E-N=-1.028160205778D+04 KE= 7.868394572525D+02 Orbital energies and kinetic energies (alpha): 1 2 111 O -0.50954 2.07017 112 O -0.48284 1.17333 113 O -0.46870 1.23739 114 O -0.44272 0.96073 115 O -0.44217 0.96709 116 V -0.35588 0.83881 117 V -0.33363 0.64147 118 V -0.33256 0.64603 119 V -0.31331 0.56655 120 V -0.31296 0.56494 Total kinetic energy from orbitals= 7.868394572525D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 13:45:00 2008, MaxMem= 1009254400 cpu: 6.2 (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= 7260 NPrTT= 42538 LenC2= 6780 LenP2D= 28172. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 13:45:36 2008, MaxMem= 1009254400 cpu: 98.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 13:45:47 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 Sun Jul 20 13:48:30 2008, MaxMem= 1009254400 cpu: 608.3 (Enter /share/apps//g03/l716.exe) Dipole =-6.31333813D-04 4.02469287D-04 7.83544564D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000028081 0.000034995 0.035979294 2 47 -0.000030319 -0.000016456 -0.005969541 3 47 0.005053877 0.000014256 0.001628477 4 47 -0.005048698 0.000020710 0.001634712 5 47 0.000008740 -0.005238157 0.001743287 6 47 0.003769252 -0.003861205 -0.000177547 7 47 -0.003776503 -0.003860765 -0.000139747 8 47 -0.003758339 0.003836155 -0.000168284 9 47 0.003741076 0.003851802 -0.000197157 10 47 0.000014305 0.005222219 0.001733575 11 7 0.000156930 0.000010301 -0.026591220 12 6 -0.038089302 -0.000164933 -0.001207002 13 6 0.038045375 0.000117222 -0.001097981 14 6 -0.014418110 -0.000092600 0.006132491 15 1 0.008308904 0.000035650 -0.009898683 16 6 0.014424832 0.000050759 0.006288994 17 1 -0.008344198 -0.000027973 -0.009925065 18 6 -0.000089384 0.000108949 -0.020523988 19 1 0.007002896 0.000043584 0.005871077 20 1 -0.007019300 -0.000020351 0.005860845 21 1 0.000019888 -0.000064162 0.009023464 ------------------------------------------------------------------- Cartesian Forces: Max 0.038089302 RMS 0.010289074 Leave Link 716 at Sun Jul 20 13:48:43 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036067069 RMS 0.004165885 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.01314 0.02057 0.02063 0.02098 Eigenvalues --- 0.02114 0.02141 0.02177 0.02208 0.02348 Eigenvalues --- 0.02876 0.02876 0.03252 0.03254 0.03473 Eigenvalues --- 0.03669 0.03741 0.04417 0.04419 0.05273 Eigenvalues --- 0.05493 0.05493 0.05674 0.05676 0.05901 Eigenvalues --- 0.05936 0.06094 0.06323 0.07531 0.07532 Eigenvalues --- 0.09485 0.10119 0.11162 0.11162 0.12798 Eigenvalues --- 0.12864 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16282 0.22000 0.22000 0.23491 Eigenvalues --- 0.25000 0.33172 0.33180 0.33764 0.33967 Eigenvalues --- 0.33968 0.40936 0.43654 0.44501 0.46000 Eigenvalues --- 0.53435 0.547741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.43819009D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03004557 RMS(Int)= 0.00025073 Iteration 2 RMS(Cart)= 0.00043175 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.60803 0.00052 0.00000 0.01350 0.01350 5.62154 R2 5.60471 0.00054 0.00000 0.01382 0.01382 5.61853 R3 5.60875 0.00052 0.00000 0.01346 0.01346 5.62221 R4 5.61016 0.00050 0.00000 0.01317 0.01318 5.62334 R5 3.85504 0.03607 0.00000 0.20354 0.20354 4.05858 R6 5.60685 -0.00134 0.00000 -0.01098 -0.01096 5.59590 R7 5.61078 -0.00136 0.00000 -0.01142 -0.01140 5.59938 R8 5.60986 -0.00130 0.00000 -0.01106 -0.01103 5.59883 R9 5.60799 -0.00129 0.00000 -0.01081 -0.01078 5.59722 R10 5.35611 0.00349 0.00000 0.03405 0.03402 5.39014 R11 5.43793 0.00027 0.00000 0.00585 0.00585 5.44378 R12 5.43749 0.00028 0.00000 0.00594 0.00594 5.44342 R13 5.35716 0.00348 0.00000 0.03392 0.03389 5.39106 R14 5.35518 0.00350 0.00000 0.03413 0.03410 5.38929 R15 5.43791 0.00027 0.00000 0.00580 0.00580 5.44371 R16 5.43890 0.00028 0.00000 0.00583 0.00582 5.44473 R17 5.35619 0.00349 0.00000 0.03399 0.03396 5.39015 R18 5.43857 0.00032 0.00000 0.00609 0.00608 5.44465 R19 5.43871 0.00030 0.00000 0.00591 0.00591 5.44462 R20 5.35624 0.00319 0.00000 0.03340 0.03340 5.38964 R21 5.35599 0.00328 0.00000 0.03451 0.03451 5.39051 R22 5.35683 0.00328 0.00000 0.03447 0.03447 5.39130 R23 5.35652 0.00318 0.00000 0.03327 0.03327 5.38980 R24 5.43815 0.00030 0.00000 0.00597 0.00596 5.44412 R25 5.43840 0.00031 0.00000 0.00602 0.00602 5.44442 R26 2.54585 0.02399 0.00000 0.04344 0.04342 2.58927 R27 2.54622 0.02378 0.00000 0.04311 0.04309 2.58930 R28 2.65861 -0.00646 0.00000 -0.01399 -0.01399 2.64463 R29 2.08736 -0.01235 0.00000 -0.03568 -0.03568 2.05168 R30 2.65877 -0.00652 0.00000 -0.01413 -0.01414 2.64464 R31 2.08750 -0.01240 0.00000 -0.03582 -0.03582 2.05168 R32 2.63821 0.01325 0.00000 0.02610 0.02612 2.66433 R33 2.07384 -0.00895 0.00000 -0.02527 -0.02527 2.04856 R34 2.63801 0.01336 0.00000 0.02630 0.02633 2.66434 R35 2.07385 -0.00896 0.00000 -0.02530 -0.02530 2.04855 R36 2.07731 -0.00902 0.00000 -0.02563 -0.02563 2.05167 A1 1.48318 0.00094 0.00000 0.00719 0.00719 1.49036 A2 2.40002 -0.00047 0.00000 -0.00359 -0.00359 2.39643 A3 1.48281 0.00094 0.00000 0.00719 0.00719 1.49000 A4 2.39997 -0.00047 0.00000 -0.00358 -0.00358 2.39639 A5 2.39999 -0.00047 0.00000 -0.00360 -0.00360 2.39639 A6 2.40041 -0.00047 0.00000 -0.00361 -0.00361 2.39680 A7 1.48249 0.00160 0.00000 0.01508 0.01514 1.49763 A8 1.48271 0.00165 0.00000 0.01541 0.01548 1.49819 A9 2.07930 -0.00094 0.00000 -0.00860 -0.00862 2.07068 A10 2.07882 -0.00093 0.00000 -0.00857 -0.00858 2.07023 A11 1.77624 0.00012 0.00000 0.00128 0.00128 1.77753 A12 1.57076 0.00003 0.00000 0.00024 0.00024 1.57100 A13 1.77637 0.00012 0.00000 0.00128 0.00128 1.77765 A14 2.07877 -0.00094 0.00000 -0.00857 -0.00859 2.07018 A15 2.07823 -0.00093 0.00000 -0.00850 -0.00852 2.06971 A16 1.77663 0.00011 0.00000 0.00125 0.00126 1.77789 A17 1.57112 0.00003 0.00000 0.00021 0.00021 1.57133 A18 1.77629 0.00011 0.00000 0.00126 0.00126 1.77755 A19 2.07817 -0.00096 0.00000 -0.00864 -0.00866 2.06951 A20 2.07881 -0.00096 0.00000 -0.00872 -0.00874 2.07007 A21 1.57084 -0.00004 0.00000 -0.00025 -0.00025 1.57059 A22 1.77601 0.00006 0.00000 0.00088 0.00088 1.77689 A23 1.77627 0.00006 0.00000 0.00088 0.00089 1.77716 A24 2.07879 -0.00063 0.00000 -0.00544 -0.00543 2.07336 A25 2.07807 -0.00060 0.00000 -0.00515 -0.00514 2.07293 A26 1.77616 0.00014 0.00000 0.00104 0.00104 1.77720 A27 1.77602 0.00016 0.00000 0.00114 0.00114 1.77716 A28 1.57053 0.00000 0.00000 -0.00001 -0.00001 1.57052 A29 2.07917 -0.00063 0.00000 -0.00544 -0.00543 2.07373 A30 2.07906 -0.00061 0.00000 -0.00520 -0.00519 2.07386 A31 1.77618 0.00015 0.00000 0.00111 0.00111 1.77729 A32 1.77631 0.00016 0.00000 0.00116 0.00115 1.77746 A33 1.57111 0.00000 0.00000 -0.00001 -0.00001 1.57110 A34 2.07761 -0.00062 0.00000 -0.00532 -0.00532 2.07230 A35 2.07876 -0.00061 0.00000 -0.00520 -0.00519 2.07356 A36 1.77575 0.00015 0.00000 0.00112 0.00112 1.77687 A37 1.57032 0.00000 0.00000 0.00002 0.00002 1.57034 A38 1.77609 0.00015 0.00000 0.00111 0.00111 1.77720 A39 2.07827 -0.00063 0.00000 -0.00536 -0.00535 2.07292 A40 2.07825 -0.00060 0.00000 -0.00512 -0.00512 2.07313 A41 1.77652 0.00014 0.00000 0.00105 0.00105 1.77757 A42 1.57122 0.00000 0.00000 0.00000 0.00000 1.57122 A43 1.77653 0.00015 0.00000 0.00111 0.00110 1.77763 A44 2.07932 -0.00096 0.00000 -0.00874 -0.00876 2.07056 A45 2.07818 -0.00096 0.00000 -0.00864 -0.00866 2.06953 A46 1.57046 -0.00003 0.00000 -0.00020 -0.00020 1.57026 A47 1.77622 0.00007 0.00000 0.00090 0.00090 1.77712 A48 1.77594 0.00007 0.00000 0.00092 0.00092 1.77686 A49 2.11874 -0.00291 0.00000 -0.01440 -0.01438 2.10436 A50 2.11874 -0.00292 0.00000 -0.01445 -0.01443 2.10431 A51 2.04571 0.00583 0.00000 0.02885 0.02880 2.07451 A52 2.15518 -0.00682 0.00000 -0.02493 -0.02496 2.13023 A53 2.01970 0.00738 0.00000 0.03522 0.03523 2.05492 A54 2.10831 -0.00056 0.00000 -0.01029 -0.01027 2.09803 A55 2.15543 -0.00687 0.00000 -0.02519 -0.02522 2.13021 A56 2.01951 0.00740 0.00000 0.03535 0.03536 2.05488 A57 2.10824 -0.00053 0.00000 -0.01016 -0.01015 2.09810 A58 2.06865 0.00230 0.00000 0.00694 0.00696 2.07562 A59 2.10074 -0.00307 0.00000 -0.01449 -0.01450 2.08624 A60 2.11379 0.00077 0.00000 0.00755 0.00754 2.12133 A61 2.06831 0.00239 0.00000 0.00729 0.00731 2.07562 A62 2.10071 -0.00310 0.00000 -0.01458 -0.01459 2.08612 A63 2.11417 0.00071 0.00000 0.00729 0.00728 2.12145 A64 2.07309 0.00317 0.00000 0.00705 0.00709 2.08018 A65 2.10485 -0.00156 0.00000 -0.00342 -0.00344 2.10141 A66 2.10525 -0.00160 0.00000 -0.00363 -0.00365 2.10160 D1 -0.59769 -0.00017 0.00000 -0.00161 -0.00162 -0.59931 D2 0.59956 0.00018 0.00000 0.00155 0.00155 0.60111 D3 2.54350 -0.00017 0.00000 -0.00157 -0.00157 2.54192 D4 -2.54244 0.00018 0.00000 0.00159 0.00159 -2.54085 D5 0.59866 0.00017 0.00000 0.00155 0.00155 0.60021 D6 -0.59886 -0.00018 0.00000 -0.00163 -0.00163 -0.60049 D7 -2.54297 0.00017 0.00000 0.00158 0.00158 -2.54139 D8 2.54270 -0.00018 0.00000 -0.00161 -0.00161 2.54109 D9 -0.59943 -0.00016 0.00000 -0.00148 -0.00148 -0.60091 D10 0.59759 0.00019 0.00000 0.00171 0.00171 0.59930 D11 2.54257 -0.00016 0.00000 -0.00152 -0.00152 2.54105 D12 -2.54360 0.00018 0.00000 0.00167 0.00167 -2.54193 D13 0.59871 0.00017 0.00000 0.00155 0.00155 0.60026 D14 -0.59876 -0.00018 0.00000 -0.00161 -0.00161 -0.60037 D15 -2.54285 0.00016 0.00000 0.00153 0.00153 -2.54132 D16 2.54286 -0.00018 0.00000 -0.00163 -0.00163 2.54123 D17 2.35250 -0.00001 0.00000 -0.00012 -0.00012 2.35239 D18 -0.78909 -0.00001 0.00000 -0.00007 -0.00007 -0.78915 D19 0.78144 0.00001 0.00000 0.00011 0.00011 0.78155 D20 -2.36015 0.00001 0.00000 0.00016 0.00016 -2.35999 D21 -0.78968 -0.00001 0.00000 -0.00005 -0.00005 -0.78974 D22 2.35191 -0.00001 0.00000 0.00000 0.00000 2.35191 D23 -2.36020 0.00001 0.00000 0.00015 0.00015 -2.36005 D24 0.78139 0.00001 0.00000 0.00020 0.00020 0.78159 D25 -0.59840 -0.00003 0.00000 -0.00047 -0.00048 -0.59888 D26 0.59943 0.00002 0.00000 0.00032 0.00033 0.59977 D27 0.59789 0.00003 0.00000 0.00051 0.00052 0.59841 D28 -0.59955 -0.00002 0.00000 -0.00034 -0.00035 -0.59990 D29 0.59970 0.00000 0.00000 0.00011 0.00012 0.59982 D30 -0.59754 -0.00001 0.00000 -0.00030 -0.00032 -0.59785 D31 0.59792 0.00001 0.00000 0.00028 0.00030 0.59822 D32 -0.59968 0.00000 0.00000 -0.00009 -0.00010 -0.59978 D33 -1.04356 0.00037 0.00000 0.00329 0.00329 -1.04027 D34 0.00015 -0.00001 0.00000 0.00003 0.00003 0.00017 D35 0.00013 0.00002 0.00000 0.00016 0.00016 0.00029 D36 1.04384 -0.00035 0.00000 -0.00311 -0.00310 1.04074 D37 1.55056 -0.00052 0.00000 -0.00438 -0.00441 1.54615 D38 0.43878 -0.00031 0.00000 -0.00285 -0.00287 0.43590 D39 0.43784 -0.00008 0.00000 -0.00029 -0.00029 0.43755 D40 -0.67395 0.00013 0.00000 0.00124 0.00124 -0.67270 D41 -1.55161 0.00053 0.00000 0.00449 0.00452 -1.54709 D42 -0.43895 0.00031 0.00000 0.00292 0.00294 -0.43600 D43 -0.43836 0.00008 0.00000 0.00031 0.00032 -0.43804 D44 0.67431 -0.00013 0.00000 -0.00125 -0.00126 0.67305 D45 -0.00013 -0.00002 0.00000 -0.00016 -0.00016 -0.00029 D46 -1.04390 0.00035 0.00000 0.00308 0.00308 -1.04082 D47 1.04365 -0.00036 0.00000 -0.00328 -0.00328 1.04037 D48 -0.00012 0.00000 0.00000 -0.00004 -0.00004 -0.00015 D49 1.04349 -0.00037 0.00000 -0.00330 -0.00330 1.04019 D50 -0.00011 0.00000 0.00000 -0.00003 -0.00003 -0.00014 D51 -0.00013 -0.00002 0.00000 -0.00016 -0.00016 -0.00029 D52 -1.04373 0.00035 0.00000 0.00311 0.00310 -1.04063 D53 -1.55060 0.00052 0.00000 0.00436 0.00439 -1.54622 D54 -0.43757 0.00030 0.00000 0.00273 0.00275 -0.43482 D55 -0.43830 0.00008 0.00000 0.00031 0.00031 -0.43799 D56 0.67473 -0.00014 0.00000 -0.00131 -0.00132 0.67341 D57 1.55206 -0.00053 0.00000 -0.00453 -0.00456 1.54750 D58 0.43924 -0.00031 0.00000 -0.00289 -0.00291 0.43633 D59 0.43900 -0.00008 0.00000 -0.00039 -0.00040 0.43860 D60 -0.67383 0.00013 0.00000 0.00125 0.00125 -0.67258 D61 0.00013 0.00002 0.00000 0.00016 0.00016 0.00029 D62 1.04349 -0.00035 0.00000 -0.00306 -0.00305 1.04043 D63 -1.04388 0.00037 0.00000 0.00333 0.00332 -1.04055 D64 -0.00053 0.00000 0.00000 0.00011 0.00011 -0.00042 D65 -1.55219 0.00056 0.00000 0.00488 0.00490 -1.54729 D66 -0.43909 0.00034 0.00000 0.00309 0.00311 -0.43598 D67 -0.43896 0.00007 0.00000 0.00041 0.00042 -0.43854 D68 0.67414 -0.00015 0.00000 -0.00137 -0.00137 0.67277 D69 1.55072 -0.00055 0.00000 -0.00471 -0.00474 1.54599 D70 0.43752 -0.00033 0.00000 -0.00296 -0.00298 0.43454 D71 0.43872 -0.00007 0.00000 -0.00038 -0.00038 0.43833 D72 -0.67449 0.00015 0.00000 0.00137 0.00137 -0.67312 D73 -0.00037 0.00000 0.00000 0.00003 0.00003 -0.00034 D74 1.04352 -0.00034 0.00000 -0.00323 -0.00323 1.04029 D75 -1.04389 0.00034 0.00000 0.00327 0.00327 -1.04063 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -1.04371 0.00033 0.00000 0.00315 0.00315 -1.04056 D78 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D79 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D80 1.04369 -0.00033 0.00000 -0.00312 -0.00312 1.04056 D81 1.04378 -0.00033 0.00000 -0.00311 -0.00311 1.04067 D82 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00016 D83 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D84 -1.04360 0.00033 0.00000 0.00309 0.00309 -1.04051 D85 -0.00039 0.00000 0.00000 0.00001 0.00001 -0.00037 D86 1.04341 -0.00034 0.00000 -0.00325 -0.00325 1.04016 D87 -1.04380 0.00035 0.00000 0.00327 0.00327 -1.04053 D88 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D89 -1.54975 0.00055 0.00000 0.00464 0.00467 -1.54508 D90 -0.43754 0.00006 0.00000 0.00030 0.00030 -0.43723 D91 -0.43816 0.00033 0.00000 0.00302 0.00304 -0.43512 D92 0.67405 -0.00015 0.00000 -0.00132 -0.00133 0.67273 D93 1.55185 -0.00056 0.00000 -0.00486 -0.00488 1.54697 D94 0.43866 -0.00007 0.00000 -0.00039 -0.00040 0.43826 D95 0.43929 -0.00034 0.00000 -0.00318 -0.00320 0.43610 D96 -0.67390 0.00015 0.00000 0.00129 0.00129 -0.67261 D97 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D98 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D99 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D100 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14154 D101 3.14148 0.00001 0.00000 0.00014 0.00014 -3.14157 D102 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D103 -0.00012 0.00001 0.00000 0.00019 0.00019 0.00008 D104 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14152 D105 0.00014 -0.00001 0.00000 -0.00016 -0.00016 -0.00002 D106 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D107 -3.14145 -0.00001 0.00000 -0.00018 -0.00018 3.14155 D108 -0.00010 0.00000 0.00000 -0.00003 -0.00003 -0.00013 D109 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00001 D110 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14155 D111 3.14148 0.00000 0.00000 0.00013 0.00013 -3.14158 D112 -0.00014 0.00001 0.00000 0.00018 0.00018 0.00004 D113 -0.00016 0.00001 0.00000 0.00027 0.00027 0.00011 D114 -3.14057 -0.00002 0.00000 -0.00065 -0.00064 -3.14122 D115 -3.14151 0.00000 0.00000 0.00012 0.00012 -3.14139 D116 0.00127 -0.00003 0.00000 -0.00080 -0.00080 0.00047 D117 0.00006 -0.00001 0.00000 -0.00016 -0.00016 -0.00010 D118 3.14047 0.00003 0.00000 0.00075 0.00075 3.14122 D119 -3.14151 -0.00001 0.00000 -0.00021 -0.00021 3.14146 D120 -0.00110 0.00003 0.00000 0.00070 0.00070 -0.00040 Item Value Threshold Converged? Maximum Force 0.036067 0.000450 NO RMS Force 0.004166 0.000300 NO Maximum Displacement 0.144230 0.001800 NO RMS Displacement 0.030426 0.001200 NO Predicted change in Energy=-7.694202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 13:49:02 2008, MaxMem= 1009254400 cpu: 26.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000081 -0.000007 0.055877 2 47 0 -0.000125 0.000003 6.844369 3 47 0 2.015903 0.000055 4.675392 4 47 0 -2.017181 -0.000770 4.673828 5 47 0 -0.000544 -2.017311 4.674468 6 47 0 1.426699 -1.425686 2.242557 7 47 0 -1.425374 -1.425657 2.241171 8 47 0 -1.426216 1.427294 2.242193 9 47 0 1.425941 1.426847 2.243582 10 47 0 -0.001390 2.017264 4.675586 11 7 0 0.000178 -0.000315 -2.091832 12 6 0 -1.179509 -0.005207 -2.788765 13 6 0 1.179977 0.004315 -2.788613 14 6 0 -1.215643 -0.005530 -4.187775 15 1 0 -2.103348 -0.008876 -2.218452 16 6 0 1.216283 0.004288 -4.187625 17 1 0 2.103711 0.008076 -2.218127 18 6 0 0.000362 -0.000645 -4.901312 19 1 0 -2.172325 -0.009593 -4.697595 20 1 0 2.173084 0.008013 -4.697211 21 1 0 0.000322 -0.000430 -5.987012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.788492 0.000000 3 Ag 5.040184 2.961222 0.000000 4 Ag 5.039327 2.963066 4.033085 0.000000 5 Ag 5.039931 2.962773 2.852338 2.851887 0.000000 6 Ag 2.974789 5.024450 2.880727 4.449919 2.881187 7 Ag 2.973198 5.025264 4.449773 2.880688 2.881169 8 Ag 2.975145 5.025029 4.450354 2.881225 4.451270 9 Ag 2.975742 5.023624 2.880536 4.449638 4.450426 10 Ag 5.040942 2.961920 2.852824 2.852346 4.034576 11 N 2.147709 8.936201 7.061053 7.060021 7.060531 12 C 3.079521 9.705063 8.119380 7.509462 7.819103 13 C 3.079496 9.704999 7.510669 8.118490 7.821649 14 C 4.414363 11.098906 9.433909 8.897781 9.168592 15 H 3.097914 9.303675 8.030778 6.892824 7.481173 16 C 4.414349 11.098854 8.899015 9.432957 9.170836 17 H 3.097809 9.303496 6.894082 8.029999 7.485851 18 C 4.957190 11.745682 9.786504 9.785387 9.785833 19 H 5.226370 11.744594 10.266169 9.372712 9.827672 20 H 5.226266 11.744402 9.373924 10.265222 9.831326 21 H 6.042889 12.831381 10.851240 10.850062 10.850575 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.852074 0.000000 8 Ag 4.034677 2.852951 0.000000 9 Ag 2.852533 4.033210 2.852157 0.000000 10 Ag 4.451177 4.450597 2.880902 2.881061 0.000000 11 N 4.780541 4.778986 4.780841 4.781779 7.061769 12 C 5.841599 5.232435 5.236742 5.844969 7.822717 13 C 5.236262 5.842208 5.841757 5.235177 7.820605 14 C 7.095631 6.587267 6.591041 7.098734 9.171983 15 H 5.862524 4.728124 4.734813 5.867447 7.486738 16 C 6.590625 7.095950 7.095795 6.589996 9.170131 17 H 4.734102 5.864756 5.862510 4.730658 7.482751 18 C 7.422941 7.421485 7.423194 7.424253 9.787183 19 H 7.945061 7.121070 7.126148 7.949265 9.832479 20 H 7.125515 7.946411 7.945102 7.123617 9.829280 21 H 8.472999 8.471533 8.473088 8.474207 10.851824 11 12 13 14 15 11 N 0.000000 12 C 1.370183 0.000000 13 C 1.370201 2.359505 0.000000 14 C 2.423061 1.399476 2.774301 0.000000 15 H 2.107351 1.085702 3.332489 2.160154 0.000000 16 C 2.423072 2.774296 1.399483 2.431946 3.859762 17 H 2.107338 3.332467 1.085704 3.859768 4.207094 18 C 2.809480 2.419705 2.419714 1.409903 3.409311 19 H 3.392618 2.151589 3.857763 1.084054 2.480102 20 H 3.392578 3.857748 2.151516 3.426832 4.942914 21 H 3.895180 3.408930 3.409012 2.171601 4.315963 16 17 18 19 20 16 C 0.000000 17 H 2.160200 0.000000 18 C 1.409907 3.409346 0.000000 19 H 3.426795 4.942930 2.182234 0.000000 20 H 1.084048 2.480054 2.182305 4.345445 0.000000 21 H 2.171722 4.316111 1.085700 2.526475 2.526767 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1417018 0.0555167 0.0549953 Leave Link 202 at Sun Jul 20 13:49:15 2008, MaxMem= 1009254400 cpu: 6.1 (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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3295.7290144422 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 13:49:26 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= 7260 NPrTT= 42538 LenC2= 6764 LenP2D= 28010. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 13:49:54 2008, MaxMem= 1009254400 cpu: 63.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 13:50:05 2008, MaxMem= 1009254400 cpu: 0.4 (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= 13321.8842294454 Leave Link 401 at Sun Jul 20 13:50:34 2008, MaxMem= 1009254400 cpu: 70.4 (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. 281521 words used for storage of precomputed grid. IEnd= 625319 IEndB= 625319 NGot=1009254400 MDV=1008738442 LenX=1008738442 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.80516025441 DIIS: error= 3.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.80516025441 IErMin= 1 ErrMin= 3.13D-03 ErrMax= 3.13D-03 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-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=5.24D-04 MaxDP=3.93D-02 OVMax= 1.80D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.61D-04 CP: 1.00D+00 E= -1705.80593007328 Delta-E= -0.000769818875 Rises=F Damp=T DIIS: error= 1.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.80593007328 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 3.68D-04 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: -0.668D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.658D-01 0.107D+01 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.63D-04 MaxDP=1.39D-02 DE=-7.70D-04 OVMax= 1.78D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.66D-04 CP: 9.99D-01 1.78D+00 E= -1705.80648560413 Delta-E= -0.000555530845 Rises=F Damp=F DIIS: error= 3.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.80648560413 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 3.25D-03 EMaxC= 1.00D-01 BMatC= 5.54D-04 BMatP= 3.68D-04 IDIUse=3 WtCom= 1.49D-01 WtEn= 8.51D-01 Coeff-Com: -0.394D+00 0.801D+00 0.593D+00 Coeff-En: 0.000D+00 0.981D-01 0.902D+00 Coeff: -0.588D-01 0.203D+00 0.856D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=2.14D-02 DE=-5.56D-04 OVMax= 2.37D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 9.03D-05 CP: 9.99D-01 2.04D+00 -5.95D-02 E= -1705.80531533960 Delta-E= 0.001170264527 Rises=F Damp=F DIIS: error= 5.68D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1705.80648560413 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 5.68D-03 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 3.68D-04 IDIUse=3 WtCom= 1.17D-01 WtEn= 8.83D-01 Coeff-Com: -0.138D+00 0.257D+00 0.627D+00 0.254D+00 Coeff-En: 0.000D+00 0.000D+00 0.700D+00 0.300D+00 Coeff: -0.162D-01 0.301D-01 0.691D+00 0.295D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=1.05D-02 DE= 1.17D-03 OVMax= 1.26D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 9.99D-01 1.93D+00 4.90D-01 2.53D-01 E= -1705.80696083701 Delta-E= -0.001645497405 Rises=F Damp=F DIIS: error= 1.06D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.80696083701 IErMin= 5 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 3.68D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: -0.245D-01 0.360D-01 0.466D+00 0.185D+00 0.338D+00 Coeff-En: 0.000D+00 0.000D+00 0.147D+00 0.000D+00 0.853D+00 Coeff: -0.243D-01 0.357D-01 0.462D+00 0.183D+00 0.343D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=2.84D-03 DE=-1.65D-03 OVMax= 2.66D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 9.01D-06 CP: 9.99D-01 1.89D+00 6.26D-01 3.28D-01 3.92D-01 E= -1705.80703190028 Delta-E= -0.000071063269 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.80703190028 IErMin= 6 ErrMin= 3.60D-05 ErrMax= 3.60D-05 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 7.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-01-0.594D-01 0.123D+00 0.478D-01 0.241D+00 0.619D+00 Coeff: 0.283D-01-0.594D-01 0.123D+00 0.478D-01 0.241D+00 0.619D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=1.12D-04 DE=-7.11D-05 OVMax= 3.96D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 9.99D-01 1.89D+00 6.27D-01 3.21D-01 5.12D-01 CP: 7.70D-01 E= -1705.80703242680 Delta-E= -0.000000526527 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.80703242680 IErMin= 7 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 3.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-01-0.397D-01 0.150D-01 0.494D-02 0.102D+00 0.333D+00 Coeff-Com: 0.566D+00 Coeff: 0.198D-01-0.397D-01 0.150D-01 0.494D-02 0.102D+00 0.333D+00 Coeff: 0.566D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=3.28D-05 DE=-5.27D-07 OVMax= 6.52D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.10D-07 CP: 9.99D-01 1.89D+00 6.28D-01 3.21D-01 5.27D-01 CP: 7.92D-01 6.81D-01 E= -1705.80703245696 Delta-E= -0.000000030162 Rises=F Damp=F DIIS: error= 3.65D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1705.80703245696 IErMin= 8 ErrMin= 3.65D-06 ErrMax= 3.65D-06 EMaxC= 1.00D-01 BMatC= 5.49D-10 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-02-0.910D-02-0.846D-03-0.264D-03 0.188D-01 0.764D-01 Coeff-Com: 0.175D+00 0.736D+00 Coeff: 0.461D-02-0.910D-02-0.846D-03-0.264D-03 0.188D-01 0.764D-01 Coeff: 0.175D+00 0.736D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=8.07D-06 DE=-3.02D-08 OVMax= 1.37D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 9.99D-01 1.89D+00 6.28D-01 3.22D-01 5.29D-01 CP: 7.96D-01 6.63D-01 1.06D+00 E= -1705.80703246052 Delta-E= -0.000000003554 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1705.80703246052 IErMin= 9 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 5.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03-0.212D-03-0.228D-02-0.640D-03-0.223D-02 0.253D-02 Coeff-Com: 0.268D-01 0.411D+00 0.565D+00 Coeff: 0.144D-03-0.212D-03-0.228D-02-0.640D-03-0.223D-02 0.253D-02 Coeff: 0.268D-01 0.411D+00 0.565D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.95D-08 MaxDP=3.28D-06 DE=-3.55D-09 OVMax= 5.76D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.29D-08 CP: 9.99D-01 1.89D+00 6.28D-01 3.22D-01 5.28D-01 CP: 8.00D-01 6.84D-01 1.06D+00 7.30D-01 E= -1705.80703245419 Delta-E= 0.000000006332 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1705.80703246052 IErMin=10 ErrMin= 2.72D-07 ErrMax= 2.72D-07 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-03 0.425D-03-0.589D-03-0.151D-03-0.163D-02-0.405D-02 Coeff-Com: -0.244D-02 0.704D-01 0.161D+00 0.777D+00 Coeff: -0.205D-03 0.425D-03-0.589D-03-0.151D-03-0.163D-02-0.405D-02 Coeff: -0.244D-02 0.704D-01 0.161D+00 0.777D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=8.79D-07 DE= 6.33D-09 OVMax= 2.96D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 9.99D-01 1.89D+00 6.28D-01 3.22D-01 5.28D-01 CP: 8.00D-01 6.89D-01 1.08D+00 7.24D-01 9.73D-01 E= -1705.80703245056 Delta-E= 0.000000003629 Rises=F Damp=F DIIS: error= 6.62D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1705.80703246052 IErMin=11 ErrMin= 6.62D-08 ErrMax= 6.62D-08 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 3.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03 0.299D-03-0.710D-04-0.104D-04-0.744D-03-0.268D-02 Coeff-Com: -0.508D-02-0.118D-01 0.206D-01 0.423D+00 0.577D+00 Coeff: -0.150D-03 0.299D-03-0.710D-04-0.104D-04-0.744D-03-0.268D-02 Coeff: -0.508D-02-0.118D-01 0.206D-01 0.423D+00 0.577D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=9.98D-09 MaxDP=2.67D-07 DE= 3.63D-09 OVMax= 6.14D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 5.15D-09 CP: 9.99D-01 1.89D+00 6.28D-01 3.22D-01 5.28D-01 CP: 8.00D-01 6.88D-01 1.09D+00 7.50D-01 1.02D+00 CP: 7.85D-01 E= -1705.80703245239 Delta-E= -0.000000001835 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 9 EnMin= -1705.80703246052 IErMin=12 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 5.80D-14 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-04 0.764D-04 0.152D-04 0.567D-05-0.148D-03-0.616D-03 Coeff-Com: -0.173D-02-0.102D-01-0.381D-02 0.118D+00 0.246D+00 0.653D+00 Coeff: -0.387D-04 0.764D-04 0.152D-04 0.567D-05-0.148D-03-0.616D-03 Coeff: -0.173D-02-0.102D-01-0.381D-02 0.118D+00 0.246D+00 0.653D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.71D-09 MaxDP=7.38D-08 DE=-1.84D-09 OVMax= 2.45D-07 SCF Done: E(RB+HF-LYP) = -1705.80703245 A.U. after 12 cycles Convg = 0.2712D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867305318158D+02 PE=-1.024361193993D+04 EE= 4.455345361220D+03 Leave Link 502 at Sun Jul 20 13:59:18 2008, MaxMem= 1009254400 cpu: 2029.2 (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= 7260 NPrTT= 42538 LenC2= 6764 LenP2D= 28010. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 13:59:55 2008, MaxMem= 1009254400 cpu: 105.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 14:00:07 2008, MaxMem= 1009254400 cpu: 0.6 (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 Sun Jul 20 14:02:48 2008, MaxMem= 1009254400 cpu: 601.1 (Enter /share/apps//g03/l716.exe) Dipole =-6.94330753D-04 2.60068454D-04 8.04972965D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000020908 0.000026955 0.010381320 2 47 -0.000027430 -0.000014801 -0.005610460 3 47 0.003896075 0.000011604 0.001220483 4 47 -0.003888787 0.000017811 0.001227492 5 47 0.000007888 -0.004060281 0.001325833 6 47 0.002743762 -0.002804306 -0.000134369 7 47 -0.002751362 -0.002803952 -0.000103734 8 47 -0.002738712 0.002781252 -0.000127124 9 47 0.002722983 0.002795759 -0.000150974 10 47 0.000013088 0.004050272 0.001317776 11 7 0.000008814 -0.000001547 -0.009934164 12 6 0.000906168 0.000003520 0.001168558 13 6 -0.000928777 -0.000009957 0.001172335 14 6 0.002904191 0.000004473 -0.000738002 15 1 0.001199717 0.000004981 0.000913836 16 6 -0.002896333 -0.000014946 -0.000728003 17 1 -0.001197534 -0.000004085 0.000906111 18 6 -0.000004462 0.000021263 -0.000532177 19 1 -0.000137105 0.000007626 -0.000707863 20 1 0.000134793 0.000006394 -0.000722449 21 1 0.000012115 -0.000018035 -0.000144424 ------------------------------------------------------------------- Cartesian Forces: Max 0.010381320 RMS 0.002510923 Leave Link 716 at Sun Jul 20 14:02:59 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009346243 RMS 0.000971100 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.05D+00 RLast= 2.65D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01338 0.02058 0.02064 0.02098 Eigenvalues --- 0.02114 0.02141 0.02181 0.02213 0.02350 Eigenvalues --- 0.02886 0.02886 0.03277 0.03280 0.03498 Eigenvalues --- 0.03662 0.03738 0.04422 0.04424 0.05260 Eigenvalues --- 0.05499 0.05499 0.05664 0.05665 0.05736 Eigenvalues --- 0.05941 0.06101 0.06326 0.07518 0.07520 Eigenvalues --- 0.08363 0.10082 0.11181 0.11181 0.12800 Eigenvalues --- 0.12867 0.14367 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16697 0.21961 0.22000 0.24057 Eigenvalues --- 0.25000 0.33176 0.33279 0.33807 0.33968 Eigenvalues --- 0.34453 0.41065 0.43830 0.44918 0.46006 Eigenvalues --- 0.54826 0.585711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.82462987D-03. Quartic linear search produced a step of 0.23054. Iteration 1 RMS(Cart)= 0.01418164 RMS(Int)= 0.00004520 Iteration 2 RMS(Cart)= 0.00003058 RMS(Int)= 0.00002464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.62154 0.00008 0.00311 0.00983 0.01295 5.63449 R2 5.61853 0.00010 0.00319 0.01023 0.01343 5.63196 R3 5.62221 0.00008 0.00310 0.00978 0.01289 5.63510 R4 5.62334 0.00006 0.00304 0.00943 0.01248 5.63581 R5 4.05858 0.00935 0.04692 0.04873 0.09565 4.15424 R6 5.59590 -0.00131 -0.00253 -0.01513 -0.01761 5.57829 R7 5.59938 -0.00133 -0.00263 -0.01576 -0.01834 5.58105 R8 5.59883 -0.00128 -0.00254 -0.01536 -0.01785 5.58098 R9 5.59722 -0.00127 -0.00248 -0.01500 -0.01743 5.57979 R10 5.39014 0.00281 0.00784 0.03446 0.04224 5.43238 R11 5.44378 0.00006 0.00135 0.00394 0.00528 5.44907 R12 5.44342 0.00006 0.00137 0.00404 0.00541 5.44883 R13 5.39106 0.00281 0.00781 0.03432 0.04208 5.43313 R14 5.38929 0.00282 0.00786 0.03456 0.04237 5.43165 R15 5.44371 0.00005 0.00134 0.00389 0.00522 5.44893 R16 5.44473 0.00006 0.00134 0.00389 0.00523 5.44995 R17 5.39015 0.00281 0.00783 0.03441 0.04218 5.43233 R18 5.44465 0.00010 0.00140 0.00426 0.00566 5.45032 R19 5.44462 0.00008 0.00136 0.00406 0.00542 5.45004 R20 5.38964 0.00247 0.00770 0.03299 0.04068 5.43032 R21 5.39051 0.00254 0.00796 0.03407 0.04202 5.43253 R22 5.39130 0.00254 0.00795 0.03402 0.04197 5.43326 R23 5.38980 0.00246 0.00767 0.03287 0.04054 5.43033 R24 5.44412 0.00008 0.00138 0.00416 0.00553 5.44965 R25 5.44442 0.00009 0.00139 0.00419 0.00557 5.44999 R26 2.58927 -0.00242 0.01001 -0.01054 -0.00054 2.58873 R27 2.58930 -0.00242 0.00993 -0.01052 -0.00060 2.58871 R28 2.64463 0.00177 -0.00322 0.00650 0.00327 2.64790 R29 2.05168 -0.00054 -0.00823 0.00205 -0.00617 2.04551 R30 2.64464 0.00177 -0.00326 0.00650 0.00324 2.64788 R31 2.05168 -0.00054 -0.00826 0.00206 -0.00620 2.04549 R32 2.66433 -0.00176 0.00602 -0.00752 -0.00149 2.66284 R33 2.04856 0.00045 -0.00583 0.00450 -0.00133 2.04724 R34 2.66434 -0.00177 0.00607 -0.00757 -0.00150 2.66284 R35 2.04855 0.00046 -0.00583 0.00452 -0.00131 2.04724 R36 2.05167 0.00014 -0.00591 0.00343 -0.00248 2.04920 A1 1.49036 0.00083 0.00166 0.00824 0.00989 1.50025 A2 2.39643 -0.00042 -0.00083 -0.00411 -0.00494 2.39150 A3 1.49000 0.00083 0.00166 0.00824 0.00989 1.49989 A4 2.39639 -0.00041 -0.00082 -0.00410 -0.00492 2.39147 A5 2.39639 -0.00041 -0.00083 -0.00413 -0.00495 2.39144 A6 2.39680 -0.00042 -0.00083 -0.00414 -0.00497 2.39183 A7 1.49763 0.00138 0.00349 0.01678 0.02042 1.51805 A8 1.49819 0.00142 0.00357 0.01715 0.02086 1.51905 A9 2.07068 -0.00081 -0.00199 -0.00954 -0.01157 2.05911 A10 2.07023 -0.00081 -0.00198 -0.00949 -0.01151 2.05872 A11 1.77753 0.00009 0.00030 0.00127 0.00157 1.77910 A12 1.57100 0.00003 0.00006 0.00026 0.00031 1.57131 A13 1.77765 0.00009 0.00030 0.00128 0.00158 1.77923 A14 2.07018 -0.00081 -0.00198 -0.00948 -0.01151 2.05867 A15 2.06971 -0.00080 -0.00196 -0.00939 -0.01139 2.05832 A16 1.77789 0.00009 0.00029 0.00125 0.00154 1.77943 A17 1.57133 0.00003 0.00005 0.00022 0.00027 1.57159 A18 1.77755 0.00009 0.00029 0.00125 0.00155 1.77910 A19 2.06951 -0.00083 -0.00200 -0.00955 -0.01160 2.05792 A20 2.07007 -0.00083 -0.00201 -0.00966 -0.01172 2.05835 A21 1.57059 -0.00003 -0.00006 -0.00027 -0.00032 1.57027 A22 1.77689 0.00004 0.00020 0.00084 0.00104 1.77794 A23 1.77716 0.00004 0.00020 0.00084 0.00104 1.77820 A24 2.07336 -0.00054 -0.00125 -0.00595 -0.00720 2.06616 A25 2.07293 -0.00052 -0.00119 -0.00564 -0.00682 2.06611 A26 1.77720 0.00013 0.00024 0.00120 0.00143 1.77863 A27 1.77716 0.00014 0.00026 0.00132 0.00157 1.77873 A28 1.57052 0.00000 0.00000 -0.00001 -0.00001 1.57051 A29 2.07373 -0.00054 -0.00125 -0.00596 -0.00721 2.06652 A30 2.07386 -0.00052 -0.00120 -0.00571 -0.00690 2.06696 A31 1.77729 0.00013 0.00026 0.00128 0.00152 1.77882 A32 1.77746 0.00014 0.00027 0.00133 0.00159 1.77905 A33 1.57110 0.00000 0.00000 -0.00001 -0.00002 1.57109 A34 2.07230 -0.00053 -0.00123 -0.00582 -0.00704 2.06526 A35 2.07356 -0.00052 -0.00120 -0.00572 -0.00691 2.06666 A36 1.77687 0.00013 0.00026 0.00129 0.00153 1.77841 A37 1.57034 0.00000 0.00001 0.00002 0.00003 1.57037 A38 1.77720 0.00014 0.00026 0.00128 0.00153 1.77873 A39 2.07292 -0.00054 -0.00123 -0.00586 -0.00709 2.06583 A40 2.07313 -0.00052 -0.00118 -0.00562 -0.00679 2.06634 A41 1.77757 0.00013 0.00024 0.00121 0.00144 1.77901 A42 1.57122 0.00000 0.00000 0.00000 0.00000 1.57122 A43 1.77763 0.00014 0.00025 0.00128 0.00152 1.77916 A44 2.07056 -0.00083 -0.00202 -0.00971 -0.01177 2.05879 A45 2.06953 -0.00083 -0.00200 -0.00956 -0.01160 2.05792 A46 1.57026 -0.00003 -0.00005 -0.00021 -0.00025 1.57001 A47 1.77712 0.00004 0.00021 0.00086 0.00107 1.77819 A48 1.77686 0.00005 0.00021 0.00087 0.00108 1.77795 A49 2.10436 0.00031 -0.00331 0.00341 0.00010 2.10446 A50 2.10431 0.00031 -0.00333 0.00342 0.00010 2.10441 A51 2.07451 -0.00062 0.00664 -0.00683 -0.00020 2.07432 A52 2.13023 0.00029 -0.00575 0.00393 -0.00183 2.12840 A53 2.05492 -0.00159 0.00812 -0.01526 -0.00713 2.04779 A54 2.09803 0.00130 -0.00237 0.01133 0.00896 2.10699 A55 2.13021 0.00030 -0.00581 0.00399 -0.00183 2.12839 A56 2.05488 -0.00159 0.00815 -0.01523 -0.00707 2.04780 A57 2.09810 0.00129 -0.00234 0.01124 0.00890 2.10700 A58 2.07562 0.00072 0.00161 0.00351 0.00512 2.08074 A59 2.08624 0.00021 -0.00334 0.00373 0.00038 2.08662 A60 2.12133 -0.00094 0.00174 -0.00724 -0.00550 2.11582 A61 2.07562 0.00072 0.00169 0.00346 0.00515 2.08076 A62 2.08612 0.00023 -0.00336 0.00386 0.00049 2.08661 A63 2.12145 -0.00095 0.00168 -0.00731 -0.00564 2.11581 A64 2.08018 -0.00142 0.00164 -0.00806 -0.00642 2.07376 A65 2.10141 0.00072 -0.00079 0.00411 0.00332 2.10472 A66 2.10160 0.00070 -0.00084 0.00395 0.00310 2.10470 D1 -0.59931 -0.00015 -0.00037 -0.00174 -0.00211 -0.60142 D2 0.60111 0.00015 0.00036 0.00163 0.00198 0.60309 D3 2.54192 -0.00014 -0.00036 -0.00168 -0.00204 2.53988 D4 -2.54085 0.00015 0.00037 0.00169 0.00205 -2.53879 D5 0.60021 0.00014 0.00036 0.00166 0.00202 0.60223 D6 -0.60049 -0.00016 -0.00038 -0.00173 -0.00211 -0.60260 D7 -2.54139 0.00014 0.00036 0.00168 0.00205 -2.53934 D8 2.54109 -0.00016 -0.00037 -0.00170 -0.00208 2.53902 D9 -0.60091 -0.00014 -0.00034 -0.00155 -0.00190 -0.60280 D10 0.59930 0.00016 0.00039 0.00184 0.00223 0.60153 D11 2.54105 -0.00014 -0.00035 -0.00161 -0.00197 2.53908 D12 -2.54193 0.00016 0.00038 0.00178 0.00216 -2.53977 D13 0.60026 0.00014 0.00036 0.00165 0.00201 0.60227 D14 -0.60037 -0.00015 -0.00037 -0.00172 -0.00209 -0.60246 D15 -2.54132 0.00014 0.00035 0.00163 0.00198 -2.53934 D16 2.54123 -0.00016 -0.00038 -0.00174 -0.00212 2.53911 D17 2.35239 -0.00001 -0.00003 0.00013 0.00010 2.35249 D18 -0.78915 -0.00001 -0.00002 0.00007 0.00006 -0.78910 D19 0.78155 0.00001 0.00003 0.00036 0.00039 0.78194 D20 -2.35999 0.00001 0.00004 0.00030 0.00034 -2.35965 D21 -0.78974 0.00000 -0.00001 0.00022 0.00021 -0.78953 D22 2.35191 0.00000 0.00000 0.00016 0.00016 2.35207 D23 -2.36005 0.00001 0.00003 0.00040 0.00043 -2.35962 D24 0.78159 0.00001 0.00005 0.00034 0.00039 0.78198 D25 -0.59888 -0.00002 -0.00011 -0.00036 -0.00050 -0.59938 D26 0.59977 0.00001 0.00008 0.00017 0.00028 0.60004 D27 0.59841 0.00002 0.00012 0.00042 0.00057 0.59898 D28 -0.59990 -0.00001 -0.00008 -0.00020 -0.00030 -0.60021 D29 0.59982 -0.00001 0.00003 -0.00005 0.00000 0.59982 D30 -0.59785 0.00000 -0.00007 -0.00022 -0.00032 -0.59817 D31 0.59822 0.00000 0.00007 0.00019 0.00029 0.59850 D32 -0.59978 0.00001 -0.00002 0.00008 0.00003 -0.59975 D33 -1.04027 0.00031 0.00076 0.00355 0.00431 -1.03597 D34 0.00017 -0.00001 0.00001 0.00002 0.00003 0.00020 D35 0.00029 0.00002 0.00004 0.00019 0.00023 0.00052 D36 1.04074 -0.00030 -0.00072 -0.00334 -0.00405 1.03669 D37 1.54615 -0.00046 -0.00102 -0.00511 -0.00618 1.53997 D38 0.43590 -0.00028 -0.00066 -0.00332 -0.00403 0.43188 D39 0.43755 -0.00007 -0.00007 -0.00046 -0.00053 0.43701 D40 -0.67270 0.00011 0.00029 0.00133 0.00162 -0.67108 D41 -1.54709 0.00047 0.00104 0.00524 0.00634 -1.54075 D42 -0.43600 0.00028 0.00068 0.00341 0.00413 -0.43188 D43 -0.43804 0.00008 0.00007 0.00048 0.00057 -0.43747 D44 0.67305 -0.00011 -0.00029 -0.00135 -0.00165 0.67140 D45 -0.00029 -0.00002 -0.00004 -0.00019 -0.00023 -0.00052 D46 -1.04082 0.00030 0.00071 0.00332 0.00403 -1.03679 D47 1.04037 -0.00031 -0.00076 -0.00354 -0.00429 1.03608 D48 -0.00015 0.00000 -0.00001 -0.00003 -0.00004 -0.00019 D49 1.04019 -0.00031 -0.00076 -0.00355 -0.00431 1.03588 D50 -0.00014 0.00000 -0.00001 -0.00003 -0.00003 -0.00017 D51 -0.00029 -0.00002 -0.00004 -0.00019 -0.00023 -0.00052 D52 -1.04063 0.00030 0.00072 0.00334 0.00405 -1.03658 D53 -1.54622 0.00046 0.00101 0.00506 0.00613 -1.54008 D54 -0.43482 0.00027 0.00063 0.00316 0.00384 -0.43098 D55 -0.43799 0.00008 0.00007 0.00048 0.00056 -0.43743 D56 0.67341 -0.00012 -0.00030 -0.00143 -0.00174 0.67167 D57 1.54750 -0.00047 -0.00105 -0.00529 -0.00640 1.54110 D58 0.43633 -0.00028 -0.00067 -0.00337 -0.00408 0.43225 D59 0.43860 -0.00008 -0.00009 -0.00059 -0.00069 0.43791 D60 -0.67258 0.00011 0.00029 0.00134 0.00164 -0.67094 D61 0.00029 0.00002 0.00004 0.00019 0.00023 0.00052 D62 1.04043 -0.00030 -0.00070 -0.00328 -0.00398 1.03645 D63 -1.04055 0.00031 0.00077 0.00359 0.00436 -1.03620 D64 -0.00042 0.00000 0.00003 0.00012 0.00015 -0.00027 D65 -1.54729 0.00050 0.00113 0.00564 0.00683 -1.54046 D66 -0.43598 0.00030 0.00072 0.00358 0.00433 -0.43164 D67 -0.43854 0.00007 0.00010 0.00060 0.00071 -0.43783 D68 0.67277 -0.00013 -0.00032 -0.00147 -0.00179 0.67098 D69 1.54599 -0.00049 -0.00109 -0.00542 -0.00657 1.53941 D70 0.43454 -0.00029 -0.00069 -0.00340 -0.00413 0.43041 D71 0.43833 -0.00006 -0.00009 -0.00056 -0.00066 0.43767 D72 -0.67312 0.00013 0.00032 0.00146 0.00178 -0.67133 D73 -0.00034 0.00000 0.00001 0.00004 0.00005 -0.00028 D74 1.04029 -0.00028 -0.00074 -0.00340 -0.00414 1.03615 D75 -1.04063 0.00029 0.00075 0.00345 0.00421 -1.03642 D76 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D77 -1.04056 0.00028 0.00073 0.00333 0.00405 -1.03650 D78 0.00001 0.00000 0.00001 0.00004 0.00005 0.00006 D79 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D80 1.04056 -0.00028 -0.00072 -0.00330 -0.00402 1.03655 D81 1.04067 -0.00028 -0.00072 -0.00328 -0.00400 1.03667 D82 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D83 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D84 -1.04051 0.00027 0.00071 0.00326 0.00398 -1.03653 D85 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00035 D86 1.04016 -0.00029 -0.00075 -0.00342 -0.00418 1.03598 D87 -1.04053 0.00029 0.00075 0.00345 0.00421 -1.03633 D88 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D89 -1.54508 0.00048 0.00108 0.00533 0.00647 -1.53862 D90 -0.43723 0.00006 0.00007 0.00044 0.00053 -0.43671 D91 -0.43512 0.00030 0.00070 0.00347 0.00421 -0.43091 D92 0.67273 -0.00013 -0.00031 -0.00142 -0.00173 0.67100 D93 1.54697 -0.00049 -0.00113 -0.00562 -0.00680 1.54016 D94 0.43826 -0.00007 -0.00009 -0.00057 -0.00067 0.43759 D95 0.43610 -0.00030 -0.00074 -0.00369 -0.00446 0.43163 D96 -0.67261 0.00013 0.00030 0.00137 0.00167 -0.67094 D97 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D98 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D99 -0.00007 0.00000 -0.00002 0.00004 0.00002 -0.00005 D100 3.14154 0.00000 -0.00001 0.00005 0.00004 3.14158 D101 -3.14157 0.00000 0.00003 0.00004 0.00007 -3.14150 D102 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D103 0.00008 0.00000 0.00004 -0.00002 0.00003 0.00010 D104 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D105 -0.00002 0.00000 -0.00004 0.00000 -0.00004 -0.00006 D106 3.14148 0.00000 0.00000 0.00008 0.00008 3.14156 D107 3.14155 0.00000 -0.00004 -0.00001 -0.00005 3.14150 D108 -0.00013 0.00000 -0.00001 0.00007 0.00006 -0.00007 D109 0.00001 0.00000 -0.00002 -0.00004 -0.00006 -0.00005 D110 -3.14155 0.00000 -0.00001 -0.00006 -0.00006 3.14157 D111 -3.14158 0.00000 0.00003 0.00001 0.00004 -3.14154 D112 0.00004 0.00000 0.00004 0.00000 0.00004 0.00007 D113 0.00011 0.00000 0.00006 -0.00006 0.00000 0.00011 D114 -3.14122 -0.00001 -0.00015 -0.00040 -0.00055 3.14142 D115 -3.14139 0.00000 0.00003 -0.00014 -0.00011 -3.14151 D116 0.00047 -0.00001 -0.00018 -0.00048 -0.00067 -0.00020 D117 -0.00010 0.00000 -0.00004 0.00008 0.00004 -0.00006 D118 3.14122 0.00001 0.00017 0.00042 0.00059 -3.14137 D119 3.14146 0.00000 -0.00005 0.00009 0.00005 3.14151 D120 -0.00040 0.00001 0.00016 0.00043 0.00060 0.00020 Item Value Threshold Converged? Maximum Force 0.009346 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.059491 0.001800 NO RMS Displacement 0.014170 0.001200 NO Predicted change in Energy=-1.024304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 14:03:11 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000116 -0.000036 0.087358 2 47 0 -0.000288 -0.000010 6.838868 3 47 0 2.031427 0.000313 4.697403 4 47 0 -2.032660 -0.000881 4.696017 5 47 0 -0.000292 -2.033397 4.697025 6 47 0 1.437570 -1.436746 2.269049 7 47 0 -1.436031 -1.437034 2.267893 8 47 0 -1.437151 1.438124 2.268664 9 47 0 1.436458 1.438023 2.269855 10 47 0 -0.001514 2.033363 4.697883 11 7 0 0.000204 -0.000334 -2.110969 12 6 0 -1.179176 -0.005018 -2.807867 13 6 0 1.179658 0.004153 -2.807715 14 6 0 -1.212668 -0.005287 -4.208675 15 1 0 -2.096209 -0.008515 -2.232799 16 6 0 1.213304 0.004207 -4.208509 17 1 0 2.096617 0.007791 -2.232549 18 6 0 0.000367 -0.000541 -4.925699 19 1 0 -2.167555 -0.009104 -4.720365 20 1 0 2.168256 0.007865 -4.720082 21 1 0 0.000454 -0.000807 -6.010086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.751510 0.000000 3 Ag 5.037731 2.951904 0.000000 4 Ag 5.037054 2.953362 4.064087 0.000000 5 Ag 5.038213 2.953329 2.874693 2.874308 0.000000 6 Ag 2.981642 5.001489 2.883523 4.471508 2.884183 7 Ag 2.980305 5.002020 4.471213 2.883451 2.884039 8 Ag 2.981968 5.001956 4.471812 2.883991 4.473584 9 Ag 2.982345 5.000806 2.883399 4.471184 4.472825 10 Ag 5.039013 2.952698 2.875089 2.874667 4.066760 11 N 2.198328 8.949837 7.104914 7.104055 7.105078 12 C 3.126193 9.718502 8.163153 7.552266 7.863046 13 C 3.126145 9.718480 7.553298 8.162414 7.865432 14 C 4.463941 11.113869 9.478523 8.942368 9.213826 15 H 3.126945 9.310644 8.066297 6.929111 7.517678 16 C 4.463890 11.113836 8.943411 9.477704 9.215920 17 H 3.126874 9.310621 6.930262 8.065731 7.522132 18 C 5.013057 11.764567 9.835105 9.834155 9.835107 19 H 5.273811 11.760655 10.311445 9.417352 9.873299 20 H 5.273744 11.760611 9.418482 10.310707 9.876804 21 H 6.097444 12.848954 10.898402 10.897440 10.898333 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.873601 0.000000 8 Ag 4.065574 2.875158 0.000000 9 Ag 2.874769 4.064129 2.873609 0.000000 10 Ag 4.473461 4.472846 2.883829 2.884010 0.000000 11 N 4.828443 4.827143 4.828700 4.829422 7.106082 12 C 5.888317 5.280150 5.283973 5.891278 7.866268 13 C 5.283582 5.889027 5.888428 5.282390 7.864278 14 C 7.143791 6.636695 6.640011 7.146492 9.216820 15 H 5.898651 4.767885 4.773918 5.903058 7.522724 16 C 6.639684 7.144224 7.143864 6.638887 9.215046 17 H 4.773407 5.900940 5.898668 4.770011 7.519041 18 C 7.476138 7.474925 7.476301 7.477153 9.836163 19 H 7.992935 7.170067 7.174573 7.996640 9.877592 20 H 7.174173 7.994399 7.992945 7.172175 9.874645 21 H 8.524747 8.523566 8.524960 8.525829 10.899471 11 12 13 14 15 11 N 0.000000 12 C 1.369899 0.000000 13 C 1.369886 2.358852 0.000000 14 C 2.423108 1.401209 2.772364 0.000000 15 H 2.099966 1.082435 3.325958 2.164426 0.000000 16 C 2.423077 2.772335 1.401198 2.425990 3.854409 17 H 2.099951 3.325954 1.082424 3.854427 4.192858 18 C 2.814729 2.424160 2.424171 1.409113 3.412829 19 H 3.392374 2.152803 3.855158 1.083352 2.488589 20 H 3.392342 3.855131 2.152786 3.419409 4.936852 21 H 3.899117 3.412588 3.412584 2.171812 4.320180 16 17 18 19 20 16 C 0.000000 17 H 2.164411 0.000000 18 C 1.409113 3.412827 0.000000 19 H 3.419412 4.936869 2.177641 0.000000 20 H 1.083354 2.488565 2.177635 4.335845 0.000000 21 H 2.171799 4.320158 1.084388 2.522640 2.522609 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1395952 0.0552714 0.0547622 Leave Link 202 at Sun Jul 20 14:03:23 2008, MaxMem= 1009254400 cpu: 1.6 (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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3283.8281398049 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 14:03:33 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= 7260 NPrTT= 42538 LenC2= 6750 LenP2D= 27927. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 14:04:00 2008, MaxMem= 1009254400 cpu: 62.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 14:04:11 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. 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= 13335.5347815460 Leave Link 401 at Sun Jul 20 14:04:39 2008, MaxMem= 1009254400 cpu: 68.8 (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. 281521 words used for storage of precomputed grid. IEnd= 625319 IEndB= 625319 NGot=1009254400 MDV=1008738442 LenX=1008738442 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.80835488134 DIIS: error= 9.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.80835488134 IErMin= 1 ErrMin= 9.81D-04 ErrMax= 9.81D-04 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 1.82D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.28D-04 MaxDP=1.48D-02 OVMax= 5.85D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.28D-04 CP: 1.00D+00 E= -1705.80855302985 Delta-E= -0.000198148505 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.80855302985 IErMin= 1 ErrMin= 9.81D-04 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 8.03D-05 BMatP= 1.82D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02 Coeff-Com: 0.346D+00 0.654D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.342D+00 0.658D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.79D-05 MaxDP=4.91D-03 DE=-1.98D-04 OVMax= 5.78D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.59D-05 CP: 1.00D+00 9.29D-01 E= -1705.80856276479 Delta-E= -0.000009734946 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.80856276479 IErMin= 1 ErrMin= 9.81D-04 ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 7.11D-05 BMatP= 8.03D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: 0.815D-02 0.482D+00 0.510D+00 Coeff-En: 0.000D+00 0.475D+00 0.525D+00 Coeff: 0.805D-02 0.482D+00 0.510D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=3.31D-03 DE=-9.73D-06 OVMax= 4.01D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 9.70D-01 6.85D-01 E= -1705.80862631380 Delta-E= -0.000063549004 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.80862631380 IErMin= 4 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 7.09D-06 BMatP= 7.11D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: -0.102D-01 0.269D+00 0.334D+00 0.407D+00 Coeff-En: 0.000D+00 0.000D+00 0.605D-01 0.940D+00 Coeff: -0.102D-01 0.268D+00 0.333D+00 0.409D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=5.85D-04 DE=-6.35D-05 OVMax= 1.32D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.72D-06 CP: 1.00D+00 9.76D-01 6.50D-01 4.38D-01 E= -1705.80863380548 Delta-E= -0.000007491689 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.80863380548 IErMin= 5 ErrMin= 4.28D-05 ErrMax= 4.28D-05 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 7.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.735D-02 0.147D+00 0.189D+00 0.272D+00 0.399D+00 Coeff: -0.735D-02 0.147D+00 0.189D+00 0.272D+00 0.399D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.54D-06 MaxDP=1.59D-04 DE=-7.49D-06 OVMax= 5.78D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.27D-06 CP: 1.00D+00 9.77D-01 6.41D-01 4.97D-01 5.89D-01 E= -1705.80863437850 Delta-E= -0.000000573011 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.80863437850 IErMin= 6 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 3.85D-08 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-02 0.441D-01 0.599D-01 0.988D-01 0.260D+00 0.540D+00 Coeff: -0.276D-02 0.441D-01 0.599D-01 0.988D-01 0.260D+00 0.540D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=6.18D-05 DE=-5.73D-07 OVMax= 2.18D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 9.77D-01 6.46D-01 4.88D-01 7.19D-01 CP: 6.95D-01 E= -1705.80863444735 Delta-E= -0.000000068853 Rises=F Damp=F DIIS: error= 5.68D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.80863444735 IErMin= 7 ErrMin= 5.68D-06 ErrMax= 5.68D-06 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 3.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-03-0.122D-01-0.122D-01-0.527D-02 0.720D-01 0.383D+00 Coeff-Com: 0.574D+00 Coeff: 0.152D-03-0.122D-01-0.122D-01-0.527D-02 0.720D-01 0.383D+00 Coeff: 0.574D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.07D-07 MaxDP=2.06D-05 DE=-6.89D-08 OVMax= 5.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.56D-07 CP: 1.00D+00 9.77D-01 6.48D-01 4.96D-01 7.19D-01 CP: 7.90D-01 6.28D-01 E= -1705.80863446291 Delta-E= -0.000000015561 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1705.80863446291 IErMin= 8 ErrMin= 4.27D-07 ErrMax= 4.27D-07 EMaxC= 1.00D-01 BMatC= 5.93D-11 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.385D-02-0.413D-02-0.307D-02 0.818D-02 0.875D-01 Coeff-Com: 0.146D+00 0.770D+00 Coeff: 0.110D-03-0.385D-02-0.413D-02-0.307D-02 0.818D-02 0.875D-01 Coeff: 0.146D+00 0.770D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=3.08D-06 DE=-1.56D-08 OVMax= 8.27D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.55D-08 CP: 1.00D+00 9.77D-01 6.48D-01 4.99D-01 7.17D-01 CP: 7.97D-01 6.13D-01 1.03D+00 E= -1705.80863447052 Delta-E= -0.000000007611 Rises=F Damp=F DIIS: error= 3.84D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1705.80863447052 IErMin= 9 ErrMin= 3.84D-07 ErrMax= 3.84D-07 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 5.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-04-0.942D-03-0.111D-02-0.129D-02-0.338D-02 0.501D-02 Coeff-Com: 0.185D-01 0.412D+00 0.571D+00 Coeff: 0.413D-04-0.942D-03-0.111D-02-0.129D-02-0.338D-02 0.501D-02 Coeff: 0.185D-01 0.412D+00 0.571D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.54D-08 MaxDP=1.17D-06 DE=-7.61D-09 OVMax= 2.62D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.07D-08 CP: 1.00D+00 9.77D-01 6.48D-01 4.98D-01 7.18D-01 CP: 8.00D-01 6.25D-01 1.05D+00 7.27D-01 E= -1705.80863446194 Delta-E= 0.000000008578 Rises=F Damp=F DIIS: error= 4.61D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1705.80863447052 IErMin=10 ErrMin= 4.61D-08 ErrMax= 4.61D-08 EMaxC= 1.00D-01 BMatC= 6.33D-13 BMatP= 1.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D-05 0.549D-04 0.162D-04-0.136D-03-0.216D-02-0.692D-02 Coeff-Com: -0.592D-02 0.924D-01 0.197D+00 0.726D+00 Coeff: 0.555D-05 0.549D-04 0.162D-04-0.136D-03-0.216D-02-0.692D-02 Coeff: -0.592D-02 0.924D-01 0.197D+00 0.726D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=9.31D-09 MaxDP=4.14D-07 DE= 8.58D-09 OVMax= 1.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.36D-09 CP: 1.00D+00 9.77D-01 6.48D-01 4.98D-01 7.18D-01 CP: 7.99D-01 6.27D-01 1.06D+00 7.59D-01 9.91D-01 E= -1705.80863446450 Delta-E= -0.000000002555 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1705.80863447052 IErMin=11 ErrMin= 2.71D-08 ErrMax= 2.71D-08 EMaxC= 1.00D-01 BMatC= 1.84D-13 BMatP= 6.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-05 0.134D-03 0.133D-03 0.890D-04-0.662D-03-0.377D-02 Coeff-Com: -0.533D-02-0.877D-02 0.235D-01 0.392D+00 0.603D+00 Coeff: -0.247D-05 0.134D-03 0.133D-03 0.890D-04-0.662D-03-0.377D-02 Coeff: -0.533D-02-0.877D-02 0.235D-01 0.392D+00 0.603D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.00D-09 MaxDP=1.44D-07 DE=-2.55D-09 OVMax= 3.43D-07 SCF Done: E(RB+HF-LYP) = -1705.80863446 A.U. after 11 cycles Convg = 0.3998D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867271628247D+02 PE=-1.021996485088D+04 EE= 4.443600913788D+03 Leave Link 502 at Sun Jul 20 14:12:25 2008, MaxMem= 1009254400 cpu: 1807.6 (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= 7260 NPrTT= 42538 LenC2= 6750 LenP2D= 27927. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 14:13:02 2008, MaxMem= 1009254400 cpu: 102.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 14:13:13 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 Sun Jul 20 14:15:53 2008, MaxMem= 1009254400 cpu: 595.3 (Enter /share/apps//g03/l716.exe) Dipole =-6.82900728D-04 1.45329697D-04 8.16938723D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000015717 0.000019633 0.003366330 2 47 -0.000022503 -0.000011697 -0.004948025 3 47 0.002626270 0.000009140 0.000766166 4 47 -0.002618318 0.000014318 0.000773126 5 47 0.000007479 -0.002771431 0.000861487 6 47 0.001624975 -0.001656776 -0.000029932 7 47 -0.001632917 -0.001656073 -0.000008933 8 47 -0.001625897 0.001635816 -0.000025634 9 47 0.001612526 0.001649404 -0.000042626 10 47 0.000011391 0.002766611 0.000856442 11 7 -0.000008581 -0.000004923 -0.003602060 12 6 0.003769430 0.000021410 -0.000056033 13 6 -0.003772231 -0.000003948 -0.000060374 14 6 0.001184166 0.000012054 -0.000160648 15 1 -0.001275188 -0.000006642 0.001078009 16 6 -0.001177428 -0.000004899 -0.000172709 17 1 0.001281801 0.000002210 0.001082067 18 6 0.000001316 -0.000025707 0.002390526 19 1 -0.000926386 -0.000003987 -0.000574300 20 1 0.000925407 0.000004235 -0.000574461 21 1 -0.000001029 0.000011252 -0.000918417 ------------------------------------------------------------------- Cartesian Forces: Max 0.004948025 RMS 0.001531695 Leave Link 716 at Sun Jul 20 14:16:04 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002324225 RMS 0.000562985 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.56D+00 RLast= 1.71D-01 DXMaxT set to 5.14D-01 Eigenvalues --- 0.00230 0.01338 0.02057 0.02064 0.02098 Eigenvalues --- 0.02114 0.02141 0.02180 0.02211 0.02350 Eigenvalues --- 0.02897 0.02898 0.03173 0.03311 0.03316 Eigenvalues --- 0.03530 0.03653 0.03734 0.04427 0.04429 Eigenvalues --- 0.05311 0.05505 0.05505 0.05649 0.05651 Eigenvalues --- 0.05965 0.06110 0.06331 0.06484 0.07503 Eigenvalues --- 0.07505 0.10129 0.11209 0.11210 0.12804 Eigenvalues --- 0.12873 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16459 0.16831 0.22000 0.22414 0.24136 Eigenvalues --- 0.25000 0.33176 0.33622 0.33846 0.33968 Eigenvalues --- 0.35846 0.41051 0.43856 0.45153 0.46003 Eigenvalues --- 0.54826 0.604151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.99754884D-04. Quartic linear search produced a step of 1.03757. Iteration 1 RMS(Cart)= 0.01340955 RMS(Int)= 0.00014984 Iteration 2 RMS(Cart)= 0.00008949 RMS(Int)= 0.00009728 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.63449 -0.00027 0.01344 -0.00126 0.01223 5.64672 R2 5.63196 -0.00026 0.01393 -0.00089 0.01310 5.64506 R3 5.63510 -0.00027 0.01338 -0.00131 0.01212 5.64723 R4 5.63581 -0.00028 0.01295 -0.00162 0.01138 5.64719 R5 4.15424 0.00157 0.09925 -0.00708 0.09217 4.24640 R6 5.57829 -0.00120 -0.01827 -0.01851 -0.03657 5.54172 R7 5.58105 -0.00122 -0.01903 -0.01915 -0.03797 5.54307 R8 5.58098 -0.00118 -0.01852 -0.01875 -0.03702 5.54397 R9 5.57979 -0.00117 -0.01808 -0.01841 -0.03623 5.54355 R10 5.43238 0.00204 0.04383 0.02386 0.06746 5.49984 R11 5.44907 -0.00015 0.00548 -0.00193 0.00355 5.45262 R12 5.44883 -0.00015 0.00561 -0.00185 0.00375 5.45259 R13 5.43313 0.00203 0.04366 0.02375 0.06717 5.50030 R14 5.43165 0.00204 0.04396 0.02397 0.06769 5.49935 R15 5.44893 -0.00015 0.00542 -0.00195 0.00346 5.45239 R16 5.44995 -0.00015 0.00542 -0.00200 0.00340 5.45336 R17 5.43233 0.00203 0.04376 0.02384 0.06737 5.49970 R18 5.45032 -0.00011 0.00587 -0.00153 0.00434 5.45465 R19 5.45004 -0.00012 0.00563 -0.00167 0.00395 5.45399 R20 5.43032 0.00164 0.04221 0.02006 0.06223 5.49255 R21 5.43253 0.00169 0.04360 0.02075 0.06431 5.49684 R22 5.43326 0.00169 0.04354 0.02070 0.06420 5.49746 R23 5.43033 0.00164 0.04206 0.02001 0.06203 5.49237 R24 5.44965 -0.00012 0.00574 -0.00155 0.00419 5.45384 R25 5.44999 -0.00012 0.00578 -0.00158 0.00420 5.45419 R26 2.58873 -0.00232 -0.00056 -0.00211 -0.00266 2.58607 R27 2.58871 -0.00231 -0.00062 -0.00207 -0.00269 2.58602 R28 2.64790 0.00001 0.00340 -0.00403 -0.00064 2.64726 R29 2.04551 0.00165 -0.00641 0.00852 0.00211 2.04762 R30 2.64788 0.00002 0.00336 -0.00399 -0.00063 2.64725 R31 2.04549 0.00166 -0.00643 0.00856 0.00213 2.04762 R32 2.66284 -0.00094 -0.00155 0.00102 -0.00053 2.66231 R33 2.04724 0.00109 -0.00138 0.00348 0.00210 2.04934 R34 2.66284 -0.00094 -0.00156 0.00105 -0.00051 2.66233 R35 2.04724 0.00109 -0.00136 0.00346 0.00210 2.04934 R36 2.04920 0.00092 -0.00257 0.00320 0.00063 2.04983 A1 1.50025 0.00066 0.01026 0.00741 0.01767 1.51792 A2 2.39150 -0.00033 -0.00512 -0.00370 -0.00882 2.38267 A3 1.49989 0.00066 0.01026 0.00741 0.01768 1.51757 A4 2.39147 -0.00033 -0.00511 -0.00369 -0.00880 2.38267 A5 2.39144 -0.00033 -0.00514 -0.00371 -0.00885 2.38259 A6 2.39183 -0.00033 -0.00515 -0.00372 -0.00888 2.38295 A7 1.51805 0.00110 0.02119 0.01453 0.03628 1.55433 A8 1.51905 0.00113 0.02165 0.01487 0.03710 1.55615 A9 2.05911 -0.00065 -0.01200 -0.00830 -0.02049 2.03862 A10 2.05872 -0.00064 -0.01194 -0.00825 -0.02037 2.03835 A11 1.77910 0.00006 0.00163 0.00074 0.00239 1.78149 A12 1.57131 0.00003 0.00032 0.00024 0.00055 1.57187 A13 1.77923 0.00006 0.00164 0.00074 0.00239 1.78162 A14 2.05867 -0.00064 -0.01194 -0.00824 -0.02037 2.03830 A15 2.05832 -0.00064 -0.01182 -0.00814 -0.02015 2.03817 A16 1.77943 0.00005 0.00160 0.00072 0.00233 1.78176 A17 1.57159 0.00002 0.00028 0.00020 0.00047 1.57207 A18 1.77910 0.00005 0.00161 0.00073 0.00235 1.78145 A19 2.05792 -0.00066 -0.01203 -0.00834 -0.02056 2.03736 A20 2.05835 -0.00067 -0.01216 -0.00844 -0.02079 2.03756 A21 1.57027 -0.00003 -0.00033 -0.00024 -0.00057 1.56970 A22 1.77794 0.00002 0.00108 0.00033 0.00143 1.77937 A23 1.77820 0.00002 0.00108 0.00033 0.00142 1.77963 A24 2.06616 -0.00041 -0.00747 -0.00486 -0.01233 2.05384 A25 2.06611 -0.00040 -0.00708 -0.00460 -0.01167 2.05444 A26 1.77863 0.00011 0.00148 0.00125 0.00270 1.78133 A27 1.77873 0.00013 0.00163 0.00137 0.00297 1.78170 A28 1.57051 0.00000 -0.00001 0.00000 -0.00001 1.57050 A29 2.06652 -0.00041 -0.00748 -0.00488 -0.01236 2.05417 A30 2.06696 -0.00040 -0.00716 -0.00467 -0.01183 2.05513 A31 1.77882 0.00011 0.00158 0.00130 0.00285 1.78167 A32 1.77905 0.00013 0.00165 0.00138 0.00300 1.78205 A33 1.57109 0.00000 -0.00002 -0.00001 -0.00002 1.57106 A34 2.06526 -0.00041 -0.00730 -0.00473 -0.01203 2.05323 A35 2.06666 -0.00040 -0.00717 -0.00468 -0.01184 2.05481 A36 1.77841 0.00011 0.00159 0.00131 0.00287 1.78128 A37 1.57037 0.00000 0.00003 0.00002 0.00005 1.57042 A38 1.77873 0.00012 0.00158 0.00135 0.00290 1.78163 A39 2.06583 -0.00041 -0.00736 -0.00477 -0.01213 2.05370 A40 2.06634 -0.00040 -0.00705 -0.00458 -0.01162 2.05472 A41 1.77901 0.00011 0.00150 0.00125 0.00272 1.78173 A42 1.57122 0.00000 0.00000 -0.00001 -0.00001 1.57121 A43 1.77916 0.00012 0.00158 0.00135 0.00290 1.78206 A44 2.05879 -0.00067 -0.01221 -0.00851 -0.02091 2.03788 A45 2.05792 -0.00066 -0.01204 -0.00836 -0.02059 2.03734 A46 1.57001 -0.00002 -0.00026 -0.00020 -0.00046 1.56955 A47 1.77819 0.00002 0.00111 0.00034 0.00146 1.77965 A48 1.77795 0.00002 0.00112 0.00035 0.00149 1.77943 A49 2.10446 -0.00009 0.00010 -0.00224 -0.00214 2.10232 A50 2.10441 -0.00009 0.00010 -0.00223 -0.00213 2.10229 A51 2.07432 0.00018 -0.00020 0.00447 0.00426 2.07858 A52 2.12840 0.00034 -0.00190 -0.00037 -0.00226 2.12614 A53 2.04779 -0.00041 -0.00740 0.00570 -0.00170 2.04610 A54 2.10699 0.00007 0.00930 -0.00534 0.00396 2.11095 A55 2.12839 0.00034 -0.00189 -0.00038 -0.00227 2.12612 A56 2.04780 -0.00041 -0.00734 0.00568 -0.00166 2.04614 A57 2.10700 0.00007 0.00923 -0.00530 0.00393 2.11093 A58 2.08074 -0.00048 0.00531 -0.00560 -0.00029 2.08045 A59 2.08662 0.00031 0.00040 0.00013 0.00053 2.08716 A60 2.11582 0.00017 -0.00571 0.00546 -0.00025 2.11558 A61 2.08076 -0.00048 0.00534 -0.00562 -0.00028 2.08049 A62 2.08661 0.00031 0.00051 0.00009 0.00060 2.08721 A63 2.11581 0.00017 -0.00585 0.00553 -0.00032 2.11549 A64 2.07376 0.00010 -0.00666 0.00750 0.00084 2.07460 A65 2.10472 -0.00005 0.00344 -0.00381 -0.00037 2.10435 A66 2.10470 -0.00005 0.00322 -0.00369 -0.00047 2.10423 D1 -0.60142 -0.00012 -0.00219 -0.00154 -0.00374 -0.60515 D2 0.60309 0.00013 0.00206 0.00142 0.00348 0.60657 D3 2.53988 -0.00012 -0.00212 -0.00148 -0.00360 2.53629 D4 -2.53879 0.00013 0.00213 0.00149 0.00362 -2.53517 D5 0.60223 0.00012 0.00209 0.00145 0.00355 0.60578 D6 -0.60260 -0.00013 -0.00218 -0.00152 -0.00371 -0.60631 D7 -2.53934 0.00012 0.00212 0.00147 0.00360 -2.53574 D8 2.53902 -0.00013 -0.00215 -0.00150 -0.00366 2.53536 D9 -0.60280 -0.00012 -0.00197 -0.00134 -0.00332 -0.60612 D10 0.60153 0.00013 0.00232 0.00165 0.00396 0.60549 D11 2.53908 -0.00012 -0.00204 -0.00140 -0.00345 2.53562 D12 -2.53977 0.00013 0.00224 0.00158 0.00383 -2.53595 D13 0.60227 0.00012 0.00209 0.00144 0.00353 0.60581 D14 -0.60246 -0.00013 -0.00217 -0.00153 -0.00369 -0.60615 D15 -2.53934 0.00012 0.00205 0.00143 0.00349 -2.53586 D16 2.53911 -0.00013 -0.00220 -0.00155 -0.00374 2.53537 D17 2.35249 0.00000 0.00011 0.00077 0.00088 2.35337 D18 -0.78910 -0.00001 0.00006 0.00067 0.00073 -0.78836 D19 0.78194 0.00000 0.00040 0.00092 0.00132 0.78326 D20 -2.35965 0.00000 0.00035 0.00083 0.00118 -2.35847 D21 -0.78953 0.00000 0.00022 0.00086 0.00108 -0.78845 D22 2.35207 0.00000 0.00017 0.00076 0.00094 2.35301 D23 -2.35962 0.00001 0.00045 0.00095 0.00139 -2.35823 D24 0.78198 0.00000 0.00040 0.00085 0.00125 0.78323 D25 -0.59938 0.00000 -0.00052 0.00007 -0.00056 -0.59994 D26 0.60004 0.00000 0.00029 -0.00024 0.00015 0.60019 D27 0.59898 0.00000 0.00059 -0.00001 0.00067 0.59965 D28 -0.60021 0.00001 -0.00032 0.00022 -0.00019 -0.60040 D29 0.59982 -0.00002 0.00000 -0.00045 -0.00034 0.59948 D30 -0.59817 0.00002 -0.00033 0.00017 -0.00027 -0.59845 D31 0.59850 -0.00002 0.00030 -0.00020 0.00021 0.59872 D32 -0.59975 0.00002 0.00003 0.00048 0.00040 -0.59935 D33 -1.03597 0.00024 0.00447 0.00294 0.00741 -1.02856 D34 0.00020 -0.00001 0.00003 -0.00001 0.00003 0.00023 D35 0.00052 0.00001 0.00023 0.00018 0.00041 0.00093 D36 1.03669 -0.00024 -0.00420 -0.00277 -0.00697 1.02972 D37 1.53997 -0.00038 -0.00642 -0.00473 -0.01137 1.52859 D38 0.43188 -0.00023 -0.00418 -0.00315 -0.00748 0.42439 D39 0.43701 -0.00006 -0.00056 -0.00052 -0.00112 0.43589 D40 -0.67108 0.00009 0.00168 0.00106 0.00277 -0.66831 D41 -1.54075 0.00038 0.00658 0.00485 0.01166 -1.52909 D42 -0.43188 0.00023 0.00428 0.00322 0.00765 -0.42422 D43 -0.43747 0.00006 0.00059 0.00054 0.00118 -0.43629 D44 0.67140 -0.00009 -0.00171 -0.00108 -0.00283 0.66857 D45 -0.00052 -0.00001 -0.00023 -0.00018 -0.00041 -0.00093 D46 -1.03679 0.00024 0.00418 0.00278 0.00695 -1.02984 D47 1.03608 -0.00024 -0.00445 -0.00294 -0.00739 1.02869 D48 -0.00019 0.00001 -0.00004 0.00002 -0.00002 -0.00021 D49 1.03588 -0.00025 -0.00447 -0.00294 -0.00740 1.02848 D50 -0.00017 0.00001 -0.00004 0.00002 -0.00003 -0.00020 D51 -0.00052 -0.00001 -0.00023 -0.00018 -0.00041 -0.00093 D52 -1.03658 0.00024 0.00420 0.00277 0.00696 -1.02961 D53 -1.54008 0.00038 0.00636 0.00468 0.01128 -1.52880 D54 -0.43098 0.00023 0.00398 0.00300 0.00714 -0.42384 D55 -0.43743 0.00006 0.00058 0.00054 0.00117 -0.43626 D56 0.67167 -0.00009 -0.00180 -0.00114 -0.00298 0.66869 D57 1.54110 -0.00038 -0.00664 -0.00491 -0.01178 1.52932 D58 0.43225 -0.00023 -0.00423 -0.00319 -0.00758 0.42467 D59 0.43791 -0.00007 -0.00071 -0.00065 -0.00141 0.43650 D60 -0.67094 0.00009 0.00170 0.00106 0.00279 -0.66815 D61 0.00052 0.00001 0.00023 0.00018 0.00041 0.00093 D62 1.03645 -0.00024 -0.00413 -0.00273 -0.00685 1.02959 D63 -1.03620 0.00025 0.00452 0.00298 0.00750 -1.02870 D64 -0.00027 0.00000 0.00015 0.00007 0.00023 -0.00003 D65 -1.54046 0.00040 0.00709 0.00517 0.01247 -1.52799 D66 -0.43164 0.00025 0.00450 0.00339 0.00803 -0.42362 D67 -0.43783 0.00005 0.00073 0.00060 0.00139 -0.43645 D68 0.67098 -0.00010 -0.00185 -0.00118 -0.00305 0.66793 D69 1.53941 -0.00040 -0.00682 -0.00495 -0.01199 1.52742 D70 0.43041 -0.00025 -0.00429 -0.00321 -0.00765 0.42276 D71 0.43767 -0.00005 -0.00069 -0.00056 -0.00130 0.43637 D72 -0.67133 0.00010 0.00185 0.00118 0.00304 -0.66829 D73 -0.00028 0.00000 0.00005 0.00004 0.00010 -0.00019 D74 1.03615 -0.00021 -0.00430 -0.00260 -0.00692 1.02923 D75 -1.03642 0.00022 0.00437 0.00265 0.00703 -1.02939 D76 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D77 -1.03650 0.00021 0.00421 0.00255 0.00676 -1.02974 D78 0.00006 0.00000 0.00005 0.00003 0.00008 0.00014 D79 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 D80 1.03655 -0.00021 -0.00417 -0.00252 -0.00670 1.02985 D81 1.03667 -0.00021 -0.00415 -0.00252 -0.00668 1.02999 D82 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D83 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 D84 -1.03653 0.00021 0.00413 0.00251 0.00665 -1.02988 D85 -0.00035 0.00000 0.00002 0.00002 0.00004 -0.00031 D86 1.03598 -0.00021 -0.00433 -0.00261 -0.00696 1.02903 D87 -1.03633 0.00022 0.00437 0.00265 0.00702 -1.02930 D88 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D89 -1.53862 0.00039 0.00671 0.00485 0.01179 -1.52683 D90 -0.43671 0.00005 0.00055 0.00043 0.00104 -0.43567 D91 -0.43091 0.00025 0.00437 0.00326 0.00778 -0.42314 D92 0.67100 -0.00010 -0.00179 -0.00116 -0.00297 0.66803 D93 1.54016 -0.00040 -0.00706 -0.00514 -0.01241 1.52775 D94 0.43759 -0.00005 -0.00070 -0.00055 -0.00131 0.43628 D95 0.43163 -0.00025 -0.00463 -0.00348 -0.00825 0.42338 D96 -0.67094 0.00010 0.00173 0.00111 0.00285 -0.66808 D97 3.14155 0.00000 -0.00002 0.00004 0.00002 3.14157 D98 -0.00001 0.00000 -0.00001 -0.00005 -0.00006 -0.00007 D99 -0.00005 0.00000 0.00002 0.00013 0.00016 0.00011 D100 3.14158 0.00000 0.00004 0.00005 0.00008 -3.14152 D101 -3.14150 0.00000 0.00008 -0.00013 -0.00005 -3.14155 D102 0.00000 0.00000 -0.00002 0.00007 0.00004 0.00004 D103 0.00010 0.00000 0.00003 -0.00022 -0.00019 -0.00009 D104 -3.14159 0.00000 -0.00007 -0.00003 -0.00010 3.14150 D105 -0.00006 0.00000 -0.00004 0.00010 0.00006 0.00000 D106 3.14156 0.00000 0.00008 0.00002 0.00010 -3.14152 D107 3.14150 0.00000 -0.00005 0.00019 0.00013 -3.14155 D108 -0.00007 0.00000 0.00007 0.00011 0.00018 0.00011 D109 -0.00005 0.00000 -0.00006 0.00007 0.00001 -0.00004 D110 3.14157 0.00000 -0.00006 -0.00001 -0.00007 3.14150 D111 -3.14154 0.00000 0.00004 -0.00013 -0.00008 3.14156 D112 0.00007 0.00000 0.00004 -0.00021 -0.00017 -0.00009 D113 0.00011 0.00000 0.00000 -0.00024 -0.00023 -0.00012 D114 3.14142 0.00000 -0.00057 0.00037 -0.00020 3.14122 D115 -3.14151 0.00000 -0.00012 -0.00016 -0.00028 3.14140 D116 -0.00020 0.00001 -0.00069 0.00044 -0.00025 -0.00044 D117 -0.00006 0.00000 0.00004 0.00016 0.00020 0.00014 D118 -3.14137 -0.00001 0.00062 -0.00045 0.00017 -3.14120 D119 3.14151 0.00000 0.00005 0.00024 0.00029 -3.14139 D120 0.00020 0.00000 0.00062 -0.00037 0.00025 0.00045 Item Value Threshold Converged? Maximum Force 0.002324 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.076570 0.001800 NO RMS Displacement 0.013411 0.001200 NO Predicted change in Energy=-6.547138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 14:16:16 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000184 -0.000080 0.121430 2 47 0 -0.000605 -0.000039 6.798349 3 47 0 2.056164 0.001336 4.707999 4 47 0 -2.057308 -0.001635 4.706932 5 47 0 0.000730 -2.059140 4.708628 6 47 0 1.454621 -1.453264 2.289772 7 47 0 -1.451911 -1.454922 2.289021 8 47 0 -1.454343 1.454208 2.289340 9 47 0 1.452092 1.455536 2.290181 10 47 0 -0.002285 2.059147 4.709018 11 7 0 0.000257 -0.000349 -2.125671 12 6 0 -1.179402 -0.004200 -2.819325 13 6 0 1.179960 0.003499 -2.819193 14 6 0 -1.212719 -0.004444 -4.219801 15 1 0 -2.095168 -0.007120 -2.240142 16 6 0 1.213385 0.003496 -4.219660 17 1 0 2.095692 0.006578 -2.239960 18 6 0 0.000368 -0.000620 -4.936189 19 1 0 -2.168255 -0.007493 -4.732639 20 1 0 2.168932 0.006705 -4.732478 21 1 0 0.000496 -0.001071 -6.020910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.676919 0.000000 3 Ag 5.026298 2.932553 0.000000 4 Ag 5.025943 2.933267 4.113474 0.000000 5 Ag 5.028132 2.933740 2.910390 2.910129 0.000000 6 Ag 2.988116 4.955483 2.885400 4.503724 2.886477 7 Ag 2.987238 4.955503 4.503191 2.885280 2.886130 8 Ag 2.988384 4.955739 4.503822 2.885793 4.507084 9 Ag 2.988366 4.955058 2.885385 4.503323 4.506471 10 Ag 5.028557 2.933523 2.910636 2.910318 4.118288 11 N 2.247101 8.924020 7.136231 7.135687 7.137665 12 C 3.168514 9.689645 8.193261 7.577286 7.892120 13 C 3.168462 9.689730 7.578018 8.192832 7.893868 14 C 4.507487 11.084623 9.507430 8.966599 9.241811 15 H 3.157146 9.278015 8.093843 6.947180 7.542479 16 C 4.507431 11.084688 8.967350 9.506918 9.243339 17 H 3.157113 9.278229 6.948073 8.093626 7.545789 18 C 5.057619 11.734538 9.860865 9.860214 9.862048 19 H 5.316406 11.732964 10.342700 9.440225 9.902085 20 H 5.316384 11.733154 9.441152 10.342322 9.904711 21 H 6.142341 12.819259 10.924068 10.923422 10.925138 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.906532 0.000000 8 Ag 4.112841 2.909131 0.000000 9 Ag 2.908801 4.111447 2.906435 0.000000 10 Ag 4.506923 4.506271 2.886047 2.886231 0.000000 11 N 4.870551 4.869710 4.870720 4.871054 7.138242 12 C 5.927962 5.317335 5.319869 5.929809 7.894235 13 C 5.319692 5.928540 5.928003 5.318663 7.892867 14 C 7.182500 6.672770 6.674950 7.184192 9.243774 15 H 5.934008 4.798253 4.802327 5.936855 7.545890 16 C 6.674807 7.182876 7.182507 6.674086 9.242556 17 H 4.802143 5.935751 5.934049 4.799571 7.543397 18 C 7.512625 7.511842 7.512721 7.513209 9.862690 19 H 8.033041 7.204992 7.207942 8.035382 9.904914 20 H 7.207895 8.034196 8.033014 7.206297 9.902956 21 H 8.561003 8.560264 8.561230 8.561721 10.925926 11 12 13 14 15 11 N 0.000000 12 C 1.368491 0.000000 13 C 1.368462 2.359375 0.000000 14 C 2.420064 1.400872 2.772486 0.000000 15 H 2.098560 1.083553 3.325940 2.167434 0.000000 16 C 2.420017 2.772440 1.400865 2.426116 3.855531 17 H 2.098561 3.325962 1.083552 3.855577 4.190882 18 C 2.810518 2.423424 2.423453 1.408832 3.414671 19 H 3.390985 2.153744 3.856416 1.084464 2.493568 20 H 3.390965 3.856373 2.153772 3.420310 4.939076 21 H 3.895240 3.412084 3.412059 2.171612 4.322736 16 17 18 19 20 16 C 0.000000 17 H 2.167415 0.000000 18 C 1.408843 3.414686 0.000000 19 H 3.420345 4.939119 2.178166 0.000000 20 H 1.084465 2.493594 2.178123 4.337210 0.000000 21 H 2.171548 4.322671 1.084722 2.522532 2.522346 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1363749 0.0552439 0.0547450 Leave Link 202 at Sun Jul 20 14:16:27 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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3271.6896577337 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 14:16:38 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= 7260 NPrTT= 42538 LenC2= 6747 LenP2D= 27867. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 14:17:05 2008, MaxMem= 1009254400 cpu: 63.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 14:17:17 2008, MaxMem= 1009254400 cpu: 0.4 (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= 13350.5277860499 Leave Link 401 at Sun Jul 20 14:17:45 2008, MaxMem= 1009254400 cpu: 68.0 (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. 281521 words used for storage of precomputed grid. IEnd= 625319 IEndB= 625319 NGot=1009254400 MDV=1008738442 LenX=1008738442 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.80924716635 DIIS: error= 1.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.80924716635 IErMin= 1 ErrMin= 1.17D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 2.16D-04 BMatP= 2.16D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-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=2.60D-04 MaxDP=1.26D-02 OVMax= 6.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.30D-04 CP: 1.00D+00 E= -1705.80941813118 Delta-E= -0.000170964829 Rises=F Damp=T DIIS: error= 6.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.80941813118 IErMin= 2 ErrMin= 6.37D-04 ErrMax= 6.37D-04 EMaxC= 1.00D-01 BMatC= 5.66D-05 BMatP= 2.16D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.37D-03 Coeff-Com: -0.456D+00 0.146D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.453D+00 0.145D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=5.03D-03 DE=-1.71D-04 OVMax= 5.37D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.21D-05 CP: 1.00D+00 1.86D+00 E= -1705.80953219002 Delta-E= -0.000114058841 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.80953219002 IErMin= 2 ErrMin= 6.37D-04 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 7.17D-05 BMatP= 5.66D-05 IDIUse=3 WtCom= 2.24D-01 WtEn= 7.76D-01 Coeff-Com: -0.497D+00 0.102D+01 0.475D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.111D+00 0.229D+00 0.882D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.74D-05 MaxDP=7.24D-03 DE=-1.14D-04 OVMax= 8.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.48D-05 CP: 1.00D+00 2.07D+00 7.95D-02 E= -1705.80932835962 Delta-E= 0.000203830405 Rises=F Damp=F DIIS: error= 2.24D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1705.80953219002 IErMin= 2 ErrMin= 6.37D-04 ErrMax= 2.24D-03 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 5.66D-05 IDIUse=3 WtCom= 1.74D-01 WtEn= 8.26D-01 Coeff-Com: -0.234D+00 0.447D+00 0.573D+00 0.214D+00 Coeff-En: 0.000D+00 0.000D+00 0.721D+00 0.279D+00 Coeff: -0.408D-01 0.779D-01 0.695D+00 0.268D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=5.48D-05 MaxDP=3.82D-03 DE= 2.04D-04 OVMax= 5.82D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 2.00D+00 4.72D-01 2.33D-01 E= -1705.80960209176 Delta-E= -0.000273732140 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.80960209176 IErMin= 5 ErrMin= 4.04D-04 ErrMax= 4.04D-04 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 5.66D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 Coeff-Com: -0.918D-01 0.168D+00 0.455D+00 0.150D+00 0.319D+00 Coeff-En: 0.000D+00 0.000D+00 0.138D+00 0.000D+00 0.862D+00 Coeff: -0.915D-01 0.167D+00 0.454D+00 0.150D+00 0.321D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=8.96D-04 DE=-2.74D-04 OVMax= 1.02D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.24D-06 CP: 1.00D+00 1.97D+00 6.19D-01 2.61D-01 5.72D-01 E= -1705.80961265858 Delta-E= -0.000010566829 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.80961265858 IErMin= 6 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.169D-01 0.162D+00 0.489D-01 0.192D+00 0.591D+00 Coeff: -0.110D-01 0.169D-01 0.162D+00 0.489D-01 0.192D+00 0.591D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=5.80D-05 DE=-1.06D-05 OVMax= 2.10D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 1.97D+00 6.29D-01 2.49D-01 6.44D-01 CP: 7.21D-01 E= -1705.80961271965 Delta-E= -0.000000061069 Rises=F Damp=F DIIS: error= 6.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.80961271965 IErMin= 7 ErrMin= 6.71D-06 ErrMax= 6.71D-06 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 3.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-01-0.331D-01 0.327D-02-0.122D-02 0.582D-01 0.426D+00 Coeff-Com: 0.530D+00 Coeff: 0.167D-01-0.331D-01 0.327D-02-0.122D-02 0.582D-01 0.426D+00 Coeff: 0.530D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.91D-07 MaxDP=2.65D-05 DE=-6.11D-08 OVMax= 5.95D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.30D-07 CP: 1.00D+00 1.97D+00 6.28D-01 2.56D-01 6.48D-01 CP: 8.05D-01 5.71D-01 E= -1705.80961274002 Delta-E= -0.000000020372 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1705.80961274002 IErMin= 8 ErrMin= 4.10D-07 ErrMax= 4.10D-07 EMaxC= 1.00D-01 BMatC= 8.06D-11 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-02-0.763D-02-0.505D-02-0.180D-02 0.457D-02 0.889D-01 Coeff-Com: 0.138D+00 0.779D+00 Coeff: 0.393D-02-0.763D-02-0.505D-02-0.180D-02 0.457D-02 0.889D-01 Coeff: 0.138D+00 0.779D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=2.84D-06 DE=-2.04D-08 OVMax= 9.17D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.07D-08 CP: 1.00D+00 1.97D+00 6.28D-01 2.57D-01 6.46D-01 CP: 8.16D-01 5.83D-01 9.40D-01 E= -1705.80961274432 Delta-E= -0.000000004295 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1705.80961274432 IErMin= 9 ErrMin= 3.07D-07 ErrMax= 3.07D-07 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 8.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.692D-03-0.130D-02-0.273D-02-0.846D-03-0.195D-02 0.935D-02 Coeff-Com: 0.267D-01 0.371D+00 0.599D+00 Coeff: 0.692D-03-0.130D-02-0.273D-02-0.846D-03-0.195D-02 0.935D-02 Coeff: 0.267D-01 0.371D+00 0.599D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=1.05D-06 DE=-4.29D-09 OVMax= 3.61D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 1.97D+00 6.28D-01 2.57D-01 6.48D-01 CP: 8.17D-01 5.87D-01 9.60D-01 7.95D-01 E= -1705.80961273764 Delta-E= 0.000000006682 Rises=F Damp=F DIIS: error= 9.00D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1705.80961274432 IErMin=10 ErrMin= 9.00D-08 ErrMax= 9.00D-08 EMaxC= 1.00D-01 BMatC= 9.37D-13 BMatP= 1.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-03 0.448D-03-0.560D-03-0.122D-03-0.156D-02-0.622D-02 Coeff-Com: -0.386D-02 0.857D-01 0.242D+00 0.685D+00 Coeff: -0.219D-03 0.448D-03-0.560D-03-0.122D-03-0.156D-02-0.622D-02 Coeff: -0.386D-02 0.857D-01 0.242D+00 0.685D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.50D-07 DE= 6.68D-09 OVMax= 8.29D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 6.94D-09 CP: 1.00D+00 1.97D+00 6.28D-01 2.57D-01 6.48D-01 CP: 8.17D-01 5.88D-01 9.71D-01 8.32D-01 9.62D-01 E= -1705.80961274240 Delta-E= -0.000000004768 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1705.80961274432 IErMin=11 ErrMin= 3.09D-08 ErrMax= 3.09D-08 EMaxC= 1.00D-01 BMatC= 1.81D-13 BMatP= 9.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-03 0.361D-03 0.231D-04 0.382D-04-0.567D-03-0.409D-02 Coeff-Com: -0.517D-02-0.330D-02 0.502D-01 0.360D+00 0.603D+00 Coeff: -0.183D-03 0.361D-03 0.231D-04 0.382D-04-0.567D-03-0.409D-02 Coeff: -0.517D-02-0.330D-02 0.502D-01 0.360D+00 0.603D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.19D-09 MaxDP=1.21D-07 DE=-4.77D-09 OVMax= 3.65D-07 SCF Done: E(RB+HF-LYP) = -1705.80961274 A.U. after 11 cycles Convg = 0.4187D-08 -V/T = 3.1683 S**2 = 0.0000 KE= 7.867217110528D+02 PE=-1.019585053196D+04 EE= 4.431629550436D+03 Leave Link 502 at Sun Jul 20 14:25:32 2008, MaxMem= 1009254400 cpu: 1805.8 (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= 7260 NPrTT= 42538 LenC2= 6747 LenP2D= 27867. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 14:26:09 2008, MaxMem= 1009254400 cpu: 102.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 14:26:20 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 Sun Jul 20 14:28:59 2008, MaxMem= 1009254400 cpu: 589.6 (Enter /share/apps//g03/l716.exe) Dipole =-6.78758389D-04 4.25798482D-05 8.23992139D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000007210 0.000009328 -0.001504835 2 47 -0.000011389 -0.000004860 -0.003412669 3 47 0.001046036 0.000006212 0.000133521 4 47 -0.001041809 0.000009602 0.000137028 5 47 0.000007269 -0.001168807 0.000210979 6 47 0.000168338 -0.000174759 0.000065448 7 47 -0.000177975 -0.000171973 0.000070160 8 47 -0.000176251 0.000157242 0.000064883 9 47 0.000168527 0.000168345 0.000059220 10 47 0.000009136 0.001167656 0.000212539 11 7 -0.000017128 0.000005890 0.003196505 12 6 0.003244005 0.000011627 0.000740552 13 6 -0.003228388 -0.000008061 0.000726881 14 6 -0.000047410 0.000006173 -0.001019887 15 1 -0.000753705 -0.000001982 0.000327606 16 6 0.000042022 0.000002876 -0.001037885 17 1 0.000752914 0.000001973 0.000330683 18 6 0.000011789 -0.000018357 0.001831486 19 1 -0.000241534 -0.000009099 -0.000230891 20 1 0.000245003 -0.000006746 -0.000224183 21 1 -0.000006659 0.000017720 -0.000677139 ------------------------------------------------------------------- Cartesian Forces: Max 0.003412669 RMS 0.000967292 Leave Link 716 at Sun Jul 20 14:29:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003963727 RMS 0.000437782 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 1.49D+00 RLast= 2.45D-01 DXMaxT set to 7.26D-01 Eigenvalues --- 0.00230 0.01341 0.02010 0.02057 0.02064 Eigenvalues --- 0.02098 0.02114 0.02141 0.02179 0.02210 Eigenvalues --- 0.02350 0.02913 0.02915 0.03371 0.03379 Eigenvalues --- 0.03582 0.03635 0.03724 0.04431 0.04434 Eigenvalues --- 0.05325 0.05516 0.05516 0.05625 0.05627 Eigenvalues --- 0.06005 0.06125 0.06339 0.06366 0.07480 Eigenvalues --- 0.07482 0.10243 0.11263 0.11264 0.12811 Eigenvalues --- 0.12887 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16696 0.19102 0.22000 0.22810 0.24157 Eigenvalues --- 0.25000 0.33176 0.33634 0.33877 0.33968 Eigenvalues --- 0.35871 0.41054 0.43855 0.45149 0.46004 Eigenvalues --- 0.54831 0.598761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.64964319D-04. Quartic linear search produced a step of 0.29794. Iteration 1 RMS(Cart)= 0.00674303 RMS(Int)= 0.00005432 Iteration 2 RMS(Cart)= 0.00002292 RMS(Int)= 0.00004504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.64672 -0.00064 0.00365 -0.00808 -0.00440 5.64232 R2 5.64506 -0.00064 0.00390 -0.00791 -0.00397 5.64109 R3 5.64723 -0.00065 0.00361 -0.00812 -0.00448 5.64275 R4 5.64719 -0.00065 0.00339 -0.00826 -0.00483 5.64236 R5 4.24640 -0.00396 0.02746 -0.01684 0.01062 4.25702 R6 5.54172 -0.00088 -0.01090 -0.01187 -0.02266 5.51906 R7 5.54307 -0.00089 -0.01131 -0.01214 -0.02336 5.51972 R8 5.54397 -0.00085 -0.01103 -0.01183 -0.02274 5.52123 R9 5.54355 -0.00085 -0.01080 -0.01172 -0.02239 5.52116 R10 5.49984 0.00099 0.02010 0.01039 0.03038 5.53022 R11 5.45262 -0.00035 0.00106 -0.00449 -0.00344 5.44918 R12 5.45259 -0.00036 0.00112 -0.00449 -0.00337 5.44921 R13 5.50030 0.00099 0.02001 0.01033 0.03023 5.53054 R14 5.49935 0.00099 0.02017 0.01045 0.03051 5.52986 R15 5.45239 -0.00035 0.00103 -0.00449 -0.00346 5.44892 R16 5.45336 -0.00036 0.00101 -0.00457 -0.00356 5.44980 R17 5.49970 0.00099 0.02007 0.01039 0.03035 5.53005 R18 5.45465 -0.00032 0.00129 -0.00423 -0.00293 5.45172 R19 5.45399 -0.00032 0.00118 -0.00423 -0.00305 5.45094 R20 5.49255 0.00053 0.01854 0.00532 0.02383 5.51638 R21 5.49684 0.00055 0.01916 0.00566 0.02480 5.52163 R22 5.49746 0.00055 0.01913 0.00560 0.02470 5.52216 R23 5.49237 0.00053 0.01848 0.00533 0.02379 5.51615 R24 5.45384 -0.00032 0.00125 -0.00416 -0.00291 5.45093 R25 5.45419 -0.00032 0.00125 -0.00423 -0.00298 5.45121 R26 2.58607 -0.00172 -0.00079 -0.00161 -0.00240 2.58367 R27 2.58602 -0.00169 -0.00080 -0.00158 -0.00238 2.58364 R28 2.64726 0.00069 -0.00019 0.00193 0.00174 2.64901 R29 2.04762 0.00081 0.00063 -0.00012 0.00051 2.04813 R30 2.64725 0.00070 -0.00019 0.00193 0.00175 2.64900 R31 2.04762 0.00081 0.00064 -0.00013 0.00050 2.04812 R32 2.66231 -0.00067 -0.00016 -0.00055 -0.00070 2.66160 R33 2.04934 0.00032 0.00063 -0.00062 0.00000 2.04935 R34 2.66233 -0.00068 -0.00015 -0.00056 -0.00071 2.66162 R35 2.04934 0.00032 0.00063 -0.00062 0.00001 2.04935 R36 2.04983 0.00068 0.00019 0.00071 0.00089 2.05072 A1 1.51792 0.00040 0.00527 0.00461 0.00989 1.52782 A2 2.38267 -0.00020 -0.00263 -0.00230 -0.00494 2.37773 A3 1.51757 0.00040 0.00527 0.00461 0.00990 1.52746 A4 2.38267 -0.00020 -0.00262 -0.00229 -0.00493 2.37774 A5 2.38259 -0.00020 -0.00264 -0.00231 -0.00495 2.37763 A6 2.38295 -0.00020 -0.00264 -0.00232 -0.00497 2.37798 A7 1.55433 0.00065 0.01081 0.00782 0.01889 1.57322 A8 1.55615 0.00068 0.01105 0.00807 0.01938 1.57553 A9 2.03862 -0.00039 -0.00610 -0.00467 -0.01086 2.02776 A10 2.03835 -0.00039 -0.00607 -0.00464 -0.01080 2.02755 A11 1.78149 0.00001 0.00071 0.00006 0.00078 1.78227 A12 1.57187 0.00002 0.00016 0.00017 0.00033 1.57220 A13 1.78162 0.00001 0.00071 0.00007 0.00079 1.78241 A14 2.03830 -0.00039 -0.00607 -0.00463 -0.01079 2.02750 A15 2.03817 -0.00039 -0.00600 -0.00459 -0.01068 2.02748 A16 1.78176 0.00001 0.00069 0.00005 0.00076 1.78252 A17 1.57207 0.00002 0.00014 0.00015 0.00029 1.57235 A18 1.78145 0.00001 0.00070 0.00007 0.00077 1.78223 A19 2.03736 -0.00041 -0.00613 -0.00475 -0.01097 2.02638 A20 2.03756 -0.00041 -0.00619 -0.00480 -0.01109 2.02647 A21 1.56970 -0.00002 -0.00017 -0.00017 -0.00034 1.56936 A22 1.77937 -0.00002 0.00043 -0.00021 0.00022 1.77959 A23 1.77963 -0.00002 0.00042 -0.00022 0.00021 1.77984 A24 2.05384 -0.00022 -0.00367 -0.00257 -0.00625 2.04758 A25 2.05444 -0.00021 -0.00348 -0.00241 -0.00589 2.04855 A26 1.78133 0.00009 0.00081 0.00099 0.00179 1.78312 A27 1.78170 0.00010 0.00088 0.00108 0.00195 1.78365 A28 1.57050 0.00000 0.00000 0.00000 0.00000 1.57050 A29 2.05417 -0.00022 -0.00368 -0.00258 -0.00627 2.04790 A30 2.05513 -0.00021 -0.00352 -0.00246 -0.00599 2.04914 A31 1.78167 0.00009 0.00085 0.00100 0.00184 1.78351 A32 1.78205 0.00010 0.00089 0.00108 0.00196 1.78401 A33 1.57106 0.00000 -0.00001 0.00000 -0.00001 1.57106 A34 2.05323 -0.00022 -0.00358 -0.00250 -0.00609 2.04715 A35 2.05481 -0.00021 -0.00353 -0.00246 -0.00600 2.04881 A36 1.78128 0.00009 0.00086 0.00101 0.00185 1.78313 A37 1.57042 0.00000 0.00001 0.00001 0.00002 1.57044 A38 1.78163 0.00010 0.00087 0.00107 0.00193 1.78356 A39 2.05370 -0.00022 -0.00361 -0.00252 -0.00614 2.04756 A40 2.05472 -0.00021 -0.00346 -0.00240 -0.00587 2.04884 A41 1.78173 0.00009 0.00081 0.00099 0.00179 1.78351 A42 1.57121 0.00000 0.00000 -0.00001 -0.00002 1.57119 A43 1.78206 0.00010 0.00086 0.00107 0.00192 1.78398 A44 2.03788 -0.00041 -0.00623 -0.00483 -0.01115 2.02673 A45 2.03734 -0.00041 -0.00613 -0.00476 -0.01099 2.02635 A46 1.56955 -0.00002 -0.00014 -0.00015 -0.00028 1.56927 A47 1.77965 -0.00002 0.00043 -0.00022 0.00022 1.77987 A48 1.77943 -0.00002 0.00044 -0.00022 0.00023 1.77967 A49 2.10232 0.00020 -0.00064 0.00103 0.00039 2.10271 A50 2.10229 0.00020 -0.00063 0.00103 0.00040 2.10268 A51 2.07858 -0.00040 0.00127 -0.00206 -0.00079 2.07779 A52 2.12614 0.00064 -0.00067 0.00191 0.00124 2.12737 A53 2.04610 -0.00019 -0.00051 0.00024 -0.00027 2.04583 A54 2.11095 -0.00045 0.00118 -0.00215 -0.00097 2.10998 A55 2.12612 0.00065 -0.00068 0.00193 0.00125 2.12736 A56 2.04614 -0.00020 -0.00050 0.00021 -0.00028 2.04585 A57 2.11093 -0.00045 0.00117 -0.00214 -0.00097 2.10997 A58 2.08045 -0.00047 -0.00009 -0.00098 -0.00107 2.07938 A59 2.08716 0.00033 0.00016 0.00109 0.00125 2.08840 A60 2.11558 0.00014 -0.00007 -0.00010 -0.00018 2.11540 A61 2.08049 -0.00048 -0.00008 -0.00101 -0.00109 2.07940 A62 2.08721 0.00032 0.00018 0.00105 0.00123 2.08844 A63 2.11549 0.00016 -0.00010 -0.00005 -0.00014 2.11535 A64 2.07460 0.00006 0.00025 0.00022 0.00047 2.07507 A65 2.10435 -0.00004 -0.00011 -0.00014 -0.00025 2.10410 A66 2.10423 -0.00002 -0.00014 -0.00007 -0.00021 2.10402 D1 -0.60515 -0.00009 -0.00111 -0.00098 -0.00210 -0.60725 D2 0.60657 0.00009 0.00104 0.00093 0.00197 0.60854 D3 2.53629 -0.00008 -0.00107 -0.00095 -0.00203 2.53426 D4 -2.53517 0.00009 0.00108 0.00096 0.00204 -2.53313 D5 0.60578 0.00008 0.00106 0.00092 0.00198 0.60776 D6 -0.60631 -0.00009 -0.00110 -0.00098 -0.00209 -0.60840 D7 -2.53574 0.00008 0.00107 0.00093 0.00200 -2.53374 D8 2.53536 -0.00009 -0.00109 -0.00098 -0.00207 2.53328 D9 -0.60612 -0.00008 -0.00099 -0.00086 -0.00185 -0.60797 D10 0.60549 0.00010 0.00118 0.00107 0.00225 0.60774 D11 2.53562 -0.00008 -0.00103 -0.00089 -0.00192 2.53370 D12 -2.53595 0.00010 0.00114 0.00103 0.00217 -2.53377 D13 0.60581 0.00008 0.00105 0.00092 0.00198 0.60778 D14 -0.60615 -0.00009 -0.00110 -0.00100 -0.00210 -0.60825 D15 -2.53586 0.00008 0.00104 0.00092 0.00196 -2.53390 D16 2.53537 -0.00009 -0.00111 -0.00100 -0.00211 2.53326 D17 2.35337 0.00000 0.00026 0.00003 0.00029 2.35366 D18 -0.78836 0.00000 0.00022 0.00016 0.00038 -0.78799 D19 0.78326 0.00000 0.00039 0.00011 0.00050 0.78376 D20 -2.35847 0.00000 0.00035 0.00023 0.00058 -2.35788 D21 -0.78845 0.00000 0.00032 0.00008 0.00040 -0.78805 D22 2.35301 0.00000 0.00028 0.00021 0.00049 2.35349 D23 -2.35823 0.00000 0.00042 0.00011 0.00053 -2.35770 D24 0.78323 0.00000 0.00037 0.00024 0.00061 0.78384 D25 -0.59994 0.00002 -0.00017 0.00030 0.00009 -0.59985 D26 0.60019 -0.00002 0.00004 -0.00038 -0.00028 0.59991 D27 0.59965 -0.00002 0.00020 -0.00028 -0.00003 0.59962 D28 -0.60040 0.00002 -0.00006 0.00037 0.00027 -0.60013 D29 0.59948 -0.00004 -0.00010 -0.00052 -0.00057 0.59891 D30 -0.59845 0.00003 -0.00008 0.00038 0.00025 -0.59820 D31 0.59872 -0.00003 0.00006 -0.00040 -0.00028 0.59844 D32 -0.59935 0.00004 0.00012 0.00053 0.00060 -0.59875 D33 -1.02856 0.00015 0.00221 0.00165 0.00386 -1.02470 D34 0.00023 -0.00001 0.00001 -0.00003 -0.00002 0.00021 D35 0.00093 0.00001 0.00012 0.00012 0.00024 0.00117 D36 1.02972 -0.00014 -0.00208 -0.00156 -0.00364 1.02608 D37 1.52859 -0.00023 -0.00339 -0.00279 -0.00628 1.52231 D38 0.42439 -0.00015 -0.00223 -0.00186 -0.00416 0.42024 D39 0.43589 -0.00004 -0.00033 -0.00038 -0.00074 0.43515 D40 -0.66831 0.00005 0.00083 0.00055 0.00139 -0.66692 D41 -1.52909 0.00024 0.00347 0.00285 0.00643 -1.52266 D42 -0.42422 0.00015 0.00228 0.00189 0.00423 -0.41999 D43 -0.43629 0.00004 0.00035 0.00041 0.00078 -0.43551 D44 0.66857 -0.00005 -0.00084 -0.00056 -0.00142 0.66715 D45 -0.00093 -0.00001 -0.00012 -0.00012 -0.00024 -0.00117 D46 -1.02984 0.00014 0.00207 0.00157 0.00364 -1.02619 D47 1.02869 -0.00015 -0.00220 -0.00166 -0.00386 1.02483 D48 -0.00021 0.00001 -0.00001 0.00003 0.00002 -0.00019 D49 1.02848 -0.00015 -0.00221 -0.00164 -0.00385 1.02463 D50 -0.00020 0.00001 -0.00001 0.00003 0.00002 -0.00018 D51 -0.00093 -0.00001 -0.00012 -0.00012 -0.00024 -0.00118 D52 -1.02961 0.00014 0.00207 0.00156 0.00363 -1.02599 D53 -1.52880 0.00023 0.00336 0.00279 0.00626 -1.52254 D54 -0.42384 0.00015 0.00213 0.00180 0.00400 -0.41985 D55 -0.43626 0.00004 0.00035 0.00041 0.00078 -0.43548 D56 0.66869 -0.00005 -0.00089 -0.00058 -0.00148 0.66721 D57 1.52932 -0.00024 -0.00351 -0.00290 -0.00651 1.52281 D58 0.42467 -0.00015 -0.00226 -0.00189 -0.00421 0.42046 D59 0.43650 -0.00004 -0.00042 -0.00047 -0.00091 0.43559 D60 -0.66815 0.00005 0.00083 0.00054 0.00138 -0.66677 D61 0.00093 0.00001 0.00012 0.00012 0.00024 0.00117 D62 1.02959 -0.00014 -0.00204 -0.00154 -0.00358 1.02601 D63 -1.02870 0.00015 0.00224 0.00167 0.00391 -1.02479 D64 -0.00003 0.00000 0.00007 0.00001 0.00008 0.00005 D65 -1.52799 0.00025 0.00371 0.00303 0.00684 -1.52115 D66 -0.42362 0.00017 0.00239 0.00202 0.00447 -0.41915 D67 -0.43645 0.00003 0.00041 0.00039 0.00083 -0.43562 D68 0.66793 -0.00006 -0.00091 -0.00063 -0.00154 0.66639 D69 1.52742 -0.00025 -0.00357 -0.00293 -0.00661 1.52081 D70 0.42276 -0.00016 -0.00228 -0.00194 -0.00428 0.41848 D71 0.43637 -0.00002 -0.00039 -0.00037 -0.00078 0.43559 D72 -0.66829 0.00006 0.00091 0.00063 0.00154 -0.66675 D73 -0.00019 0.00000 0.00003 0.00001 0.00004 -0.00015 D74 1.02923 -0.00011 -0.00206 -0.00124 -0.00331 1.02592 D75 -1.02939 0.00011 0.00210 0.00126 0.00336 -1.02603 D76 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D77 -1.02974 0.00011 0.00201 0.00119 0.00321 -1.02653 D78 0.00014 0.00000 0.00002 0.00001 0.00003 0.00017 D79 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D80 1.02985 -0.00011 -0.00200 -0.00118 -0.00318 1.02667 D81 1.02999 -0.00011 -0.00199 -0.00119 -0.00319 1.02680 D82 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D83 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D84 -1.02988 0.00011 0.00198 0.00119 0.00318 -1.02670 D85 -0.00031 0.00000 0.00001 0.00002 0.00003 -0.00028 D86 1.02903 -0.00011 -0.00207 -0.00123 -0.00331 1.02572 D87 -1.02930 0.00011 0.00209 0.00125 0.00335 -1.02596 D88 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D89 -1.52683 0.00024 0.00351 0.00287 0.00648 -1.52036 D90 -0.43567 0.00002 0.00031 0.00029 0.00063 -0.43504 D91 -0.42314 0.00016 0.00232 0.00195 0.00432 -0.41881 D92 0.66803 -0.00006 -0.00089 -0.00063 -0.00152 0.66651 D93 1.52775 -0.00025 -0.00370 -0.00300 -0.00680 1.52095 D94 0.43628 -0.00002 -0.00039 -0.00036 -0.00078 0.43551 D95 0.42338 -0.00017 -0.00246 -0.00205 -0.00457 0.41882 D96 -0.66808 0.00006 0.00085 0.00060 0.00146 -0.66663 D97 3.14157 0.00000 0.00001 0.00002 0.00003 -3.14159 D98 -0.00007 0.00000 -0.00002 0.00002 0.00001 -0.00006 D99 0.00011 0.00000 0.00005 -0.00010 -0.00005 0.00006 D100 -3.14152 0.00000 0.00003 -0.00010 -0.00008 3.14159 D101 -3.14155 0.00000 -0.00002 0.00000 -0.00001 -3.14156 D102 0.00004 0.00000 0.00001 -0.00004 -0.00003 0.00001 D103 -0.00009 0.00000 -0.00006 0.00013 0.00007 -0.00002 D104 3.14150 0.00000 -0.00003 0.00008 0.00005 3.14155 D105 0.00000 0.00000 0.00002 -0.00006 -0.00004 -0.00004 D106 -3.14152 0.00000 0.00003 -0.00009 -0.00006 -3.14158 D107 -3.14155 0.00000 0.00004 -0.00006 -0.00002 -3.14157 D108 0.00011 0.00000 0.00005 -0.00009 -0.00004 0.00007 D109 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D110 3.14150 0.00000 -0.00002 0.00005 0.00003 3.14152 D111 3.14156 0.00000 -0.00003 0.00005 0.00003 3.14159 D112 -0.00009 0.00000 -0.00005 0.00010 0.00005 -0.00005 D113 -0.00012 0.00000 -0.00007 0.00019 0.00012 0.00000 D114 3.14122 0.00001 -0.00006 0.00024 0.00018 3.14140 D115 3.14140 0.00000 -0.00008 0.00023 0.00014 3.14154 D116 -0.00044 0.00001 -0.00007 0.00027 0.00020 -0.00024 D117 0.00014 0.00000 0.00006 -0.00017 -0.00011 0.00004 D118 -3.14120 -0.00001 0.00005 -0.00021 -0.00016 -3.14137 D119 -3.14139 0.00000 0.00009 -0.00021 -0.00012 -3.14151 D120 0.00045 -0.00001 0.00007 -0.00025 -0.00018 0.00027 Item Value Threshold Converged? Maximum Force 0.003964 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.068153 0.001800 NO RMS Displacement 0.006758 0.001200 NO Predicted change in Energy=-1.705768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 14:29:22 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000200 -0.000074 0.132701 2 47 0 -0.000737 -0.000037 6.762284 3 47 0 2.067231 0.001785 4.699961 4 47 0 -2.068311 -0.001927 4.699075 5 47 0 0.001183 -2.070808 4.701150 6 47 0 1.461149 -1.459621 2.289151 7 47 0 -1.457994 -1.461854 2.288600 8 47 0 -1.460987 1.460347 2.288711 9 47 0 1.458034 1.462300 2.289374 10 47 0 -0.002579 2.070859 4.701325 11 7 0 0.000270 -0.000305 -2.120018 12 6 0 -1.178024 -0.003868 -2.813490 13 6 0 1.178612 0.003177 -2.813375 14 6 0 -1.212546 -0.004118 -4.214858 15 1 0 -2.094089 -0.006580 -2.234277 16 6 0 1.213248 0.003176 -4.214737 17 1 0 2.094637 0.005987 -2.234107 18 6 0 0.000383 -0.000547 -4.930783 19 1 0 -2.167879 -0.006993 -4.728082 20 1 0 2.168602 0.006067 -4.727922 21 1 0 0.000480 -0.000839 -6.015978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.629583 0.000000 3 Ag 5.013231 2.920560 0.000000 4 Ag 5.013035 2.920907 4.135544 0.000000 5 Ag 5.015842 2.921707 2.926464 2.926274 0.000000 6 Ag 2.985788 4.927110 2.883582 4.515496 2.884924 7 Ag 2.985136 4.926901 4.514876 2.883447 2.884513 8 Ag 2.986013 4.927262 4.515512 2.883911 4.519608 9 Ag 2.985809 4.926800 2.883600 4.515055 4.519062 10 Ag 5.016083 2.921672 2.926634 2.926379 4.141669 11 N 2.252719 8.882303 7.126321 7.125943 7.128486 12 C 3.173053 9.647874 8.184354 7.565134 7.882422 13 C 3.173016 9.648012 7.565703 8.184097 7.883897 14 C 4.513540 11.043829 9.498998 8.954917 9.232526 15 H 3.160487 9.236898 8.087046 6.933402 7.533349 16 C 4.513503 11.043947 8.955508 9.498668 9.233826 17 H 3.160456 9.237190 6.934123 8.086978 7.536140 18 C 5.063484 11.693067 9.850030 9.849552 9.851909 19 H 5.322389 11.692950 10.335580 9.427684 9.893158 20 H 5.322374 11.693199 9.428429 10.335366 9.895378 21 H 6.148679 12.778262 10.913423 10.912940 10.915200 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.919144 0.000000 8 Ag 4.130992 2.922203 0.000000 9 Ag 2.921922 4.129636 2.919022 0.000000 10 Ag 4.519444 4.518798 2.884508 2.884656 0.000000 11 N 4.868731 4.868119 4.868847 4.868987 7.128846 12 C 5.926331 5.313702 5.315679 5.927704 7.884072 13 C 5.315579 5.926902 5.926391 5.314618 7.882971 14 C 7.181175 6.669349 6.671041 7.182438 9.234060 15 H 5.934008 4.793627 4.796886 5.936211 7.536096 16 C 6.670966 7.181590 7.181206 6.670264 9.233076 17 H 4.796788 5.935539 5.934097 4.794580 7.534071 18 C 7.509340 7.508780 7.509388 7.509683 9.852321 19 H 8.032530 7.200999 7.203344 8.034349 9.895438 20 H 7.203336 8.033591 8.032558 7.201942 9.893841 21 H 8.557848 8.557320 8.557968 8.558278 10.915700 11 12 13 14 15 11 N 0.000000 12 C 1.367221 0.000000 13 C 1.367203 2.356647 0.000000 14 C 2.420598 1.401794 2.771614 0.000000 15 H 2.097483 1.083821 3.323555 2.167908 0.000000 16 C 2.420573 2.771593 1.401789 2.425805 3.854970 17 H 2.097481 3.323567 1.083818 3.854989 4.188745 18 C 2.810765 2.423136 2.423149 1.408460 3.414380 19 H 3.391594 2.155339 3.855542 1.084467 2.494896 20 H 3.391588 3.855523 2.155360 3.419869 4.938518 21 H 3.895960 3.412449 3.412429 2.171515 4.323021 16 17 18 19 20 16 C 0.000000 17 H 2.167890 0.000000 18 C 1.408467 3.414382 0.000000 19 H 3.419890 4.938535 2.177726 0.000000 20 H 1.084467 2.494912 2.177699 4.336501 0.000000 21 H 2.171472 4.322972 1.085195 2.522002 2.521882 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1350641 0.0554500 0.0549533 Leave Link 202 at Sun Jul 20 14:29:33 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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3270.6951427246 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 14:29:44 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= 7260 NPrTT= 42538 LenC2= 6751 LenP2D= 27884. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 14:30:09 2008, MaxMem= 1009254400 cpu: 58.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 14:30:20 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. 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= 13352.2801608936 Leave Link 401 at Sun Jul 20 14:30:48 2008, MaxMem= 1009254400 cpu: 68.8 (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. 281521 words used for storage of precomputed grid. IEnd= 625319 IEndB= 625319 NGot=1009254400 MDV=1008738442 LenX=1008738442 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.80984313845 DIIS: error= 3.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.80984313845 IErMin= 1 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 2.59D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=9.92D-05 MaxDP=2.68D-03 OVMax= 2.72D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.92D-05 CP: 1.00D+00 E= -1705.80988841809 Delta-E= -0.000045279645 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.80988841809 IErMin= 2 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 2.54D-06 BMatP= 2.59D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.116D+00 0.884D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.116D+00 0.884D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=9.09D-04 DE=-4.53D-05 OVMax= 2.41D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.42D-05 CP: 1.00D+00 9.59D-01 E= -1705.80988665468 Delta-E= 0.000001763416 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1705.80988841809 IErMin= 2 ErrMin= 1.23D-04 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 3.16D-06 BMatP= 2.54D-06 IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01 Coeff-Com: -0.931D-03 0.531D+00 0.470D+00 Coeff-En: 0.000D+00 0.567D+00 0.433D+00 Coeff: -0.438D-03 0.550D+00 0.451D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=6.99D-04 DE= 1.76D-06 OVMax= 1.83D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 1.01D+00 5.25D-01 E= -1705.80989230218 Delta-E= -0.000005647504 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.80989230218 IErMin= 4 ErrMin= 5.36D-05 ErrMax= 5.36D-05 EMaxC= 1.00D-01 BMatC= 7.62D-07 BMatP= 2.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.320D+00 0.320D+00 0.371D+00 Coeff: -0.119D-01 0.320D+00 0.320D+00 0.371D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=7.02D-06 MaxDP=1.75D-04 DE=-5.65D-06 OVMax= 6.79D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.10D-06 CP: 1.00D+00 1.02D+00 5.39D-01 4.01D-01 E= -1705.80989352497 Delta-E= -0.000001222792 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.80989352497 IErMin= 5 ErrMin= 1.55D-05 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 7.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.726D-02 0.164D+00 0.169D+00 0.240D+00 0.435D+00 Coeff: -0.726D-02 0.164D+00 0.169D+00 0.240D+00 0.435D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=5.95D-05 DE=-1.22D-06 OVMax= 1.42D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.13D-07 CP: 1.00D+00 1.02D+00 5.33D-01 4.90D-01 8.29D-01 E= -1705.80989358212 Delta-E= -0.000000057150 Rises=F Damp=F DIIS: error= 9.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.80989358212 IErMin= 6 ErrMin= 9.19D-06 ErrMax= 9.19D-06 EMaxC= 1.00D-01 BMatC= 5.01D-09 BMatP= 4.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.297D-01 0.325D-01 0.691D-01 0.277D+00 0.593D+00 Coeff: -0.184D-02 0.297D-01 0.325D-01 0.691D-01 0.277D+00 0.593D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=2.79D-05 DE=-5.71D-08 OVMax= 3.58D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.85D-07 CP: 1.00D+00 1.02D+00 5.39D-01 4.92D-01 8.70D-01 CP: 7.28D-01 E= -1705.80989358845 Delta-E= -0.000000006334 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.80989358845 IErMin= 7 ErrMin= 4.27D-06 ErrMax= 4.27D-06 EMaxC= 1.00D-01 BMatC= 9.88D-10 BMatP= 5.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-04-0.796D-02-0.586D-02 0.791D-02 0.117D+00 0.396D+00 Coeff-Com: 0.493D+00 Coeff: -0.701D-04-0.796D-02-0.586D-02 0.791D-02 0.117D+00 0.396D+00 Coeff: 0.493D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=8.27D-06 DE=-6.33D-09 OVMax= 1.44D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.02D+00 5.38D-01 4.92D-01 8.79D-01 CP: 7.46D-01 7.90D-01 E= -1705.80989358964 Delta-E= -0.000000001190 Rises=F Damp=F DIIS: error= 5.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1705.80989358964 IErMin= 8 ErrMin= 5.70D-07 ErrMax= 5.70D-07 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 9.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.720D-04-0.465D-02-0.391D-02-0.182D-02 0.209D-01 0.109D+00 Coeff-Com: 0.218D+00 0.663D+00 Coeff: 0.720D-04-0.465D-02-0.391D-02-0.182D-02 0.209D-01 0.109D+00 Coeff: 0.218D+00 0.663D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=1.98D-06 DE=-1.19D-09 OVMax= 2.68D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.74D-08 CP: 1.00D+00 1.02D+00 5.39D-01 4.94D-01 8.81D-01 CP: 7.62D-01 7.43D-01 7.32D-01 E= -1705.80989359082 Delta-E= -0.000000001174 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1705.80989359082 IErMin= 9 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-04-0.163D-02-0.145D-02-0.171D-02 0.455D-03 0.180D-01 Coeff-Com: 0.617D-01 0.296D+00 0.629D+00 Coeff: 0.489D-04-0.163D-02-0.145D-02-0.171D-02 0.455D-03 0.180D-01 Coeff: 0.617D-01 0.296D+00 0.629D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=3.12D-07 DE=-1.17D-09 OVMax= 1.23D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.83D-09 CP: 1.00D+00 1.02D+00 5.39D-01 4.94D-01 8.82D-01 CP: 7.61D-01 7.62D-01 7.65D-01 8.33D-01 E= -1705.80989359350 Delta-E= -0.000000002682 Rises=F Damp=F DIIS: error= 3.77D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1705.80989359350 IErMin=10 ErrMin= 3.77D-08 ErrMax= 3.77D-08 EMaxC= 1.00D-01 BMatC= 2.25D-13 BMatP= 2.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-04-0.307D-03-0.300D-03-0.503D-03-0.155D-02-0.847D-03 Coeff-Com: 0.104D-01 0.869D-01 0.291D+00 0.615D+00 Coeff: 0.133D-04-0.307D-03-0.300D-03-0.503D-03-0.155D-02-0.847D-03 Coeff: 0.104D-01 0.869D-01 0.291D+00 0.615D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.60D-09 MaxDP=8.85D-08 DE=-2.68D-09 OVMax= 2.61D-07 SCF Done: E(RB+HF-LYP) = -1705.80989359 A.U. after 10 cycles Convg = 0.3604D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867244118954D+02 PE=-1.019387249759D+04 EE= 4.430643049375D+03 Leave Link 502 at Sun Jul 20 14:37:46 2008, MaxMem= 1009254400 cpu: 1618.3 (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= 7260 NPrTT= 42538 LenC2= 6751 LenP2D= 27884. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 14:38:23 2008, MaxMem= 1009254400 cpu: 103.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 14:38:34 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 Sun Jul 20 14:41:13 2008, MaxMem= 1009254400 cpu: 589.2 (Enter /share/apps//g03/l716.exe) Dipole =-6.73701504D-04-2.95017413D-05 8.21833059D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000003443 0.000005754 -0.002091608 2 47 -0.000005165 -0.000001275 -0.002360290 3 47 0.000592442 0.000004758 -0.000037953 4 47 -0.000591767 0.000007615 -0.000037388 5 47 0.000006887 -0.000706592 0.000029178 6 47 -0.000253820 0.000252659 0.000020985 7 47 0.000243422 0.000256698 0.000019002 8 47 0.000244532 -0.000267704 0.000018504 9 47 -0.000248532 -0.000258687 0.000017731 10 47 0.000007840 0.000705463 0.000033752 11 7 -0.000010514 0.000002472 0.004013647 12 6 0.001693696 0.000002272 -0.000095779 13 6 -0.001683316 -0.000001885 -0.000104932 14 6 0.000007906 0.000007221 -0.000144687 15 1 -0.000651047 -0.000000427 0.000202223 16 6 -0.000013149 0.000003335 -0.000155565 17 1 0.000651866 0.000001352 0.000205472 18 6 0.000007723 -0.000015834 0.001029336 19 1 -0.000277200 -0.000004662 -0.000101925 20 1 0.000279255 -0.000003215 -0.000097106 21 1 -0.000004500 0.000010680 -0.000362597 ------------------------------------------------------------------- Cartesian Forces: Max 0.004013647 RMS 0.000759483 Leave Link 716 at Sun Jul 20 14:41:24 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004388087 RMS 0.000365870 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.65D+00 RLast= 1.07D-01 DXMaxT set to 7.26D-01 Eigenvalues --- 0.00230 0.01296 0.01341 0.02057 0.02064 Eigenvalues --- 0.02098 0.02114 0.02141 0.02179 0.02211 Eigenvalues --- 0.02350 0.02918 0.02921 0.03404 0.03414 Eigenvalues --- 0.03606 0.03625 0.03717 0.04431 0.04434 Eigenvalues --- 0.05318 0.05520 0.05521 0.05613 0.05615 Eigenvalues --- 0.05957 0.06124 0.06132 0.06343 0.07470 Eigenvalues --- 0.07473 0.10317 0.11295 0.11297 0.12816 Eigenvalues --- 0.12899 0.15961 0.16000 0.16000 0.16000 Eigenvalues --- 0.16600 0.16876 0.22000 0.22278 0.24199 Eigenvalues --- 0.25000 0.33176 0.33613 0.33839 0.33968 Eigenvalues --- 0.35402 0.41050 0.43864 0.45574 0.46004 Eigenvalues --- 0.54829 0.592331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.06805103D-04. Quartic linear search produced a step of 1.34908. Iteration 1 RMS(Cart)= 0.01458342 RMS(Int)= 0.00011550 Iteration 2 RMS(Cart)= 0.00005437 RMS(Int)= 0.00008921 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.64232 -0.00066 -0.00594 -0.01151 -0.01735 5.62497 R2 5.64109 -0.00066 -0.00536 -0.01146 -0.01672 5.62437 R3 5.64275 -0.00066 -0.00604 -0.01156 -0.01751 5.62524 R4 5.64236 -0.00066 -0.00652 -0.01158 -0.01801 5.62435 R5 4.25702 -0.00439 0.01432 -0.02743 -0.01311 4.24392 R6 5.51906 -0.00062 -0.03057 -0.00653 -0.03692 5.48214 R7 5.51972 -0.00062 -0.03151 -0.00656 -0.03788 5.48183 R8 5.52123 -0.00059 -0.03068 -0.00630 -0.03674 5.48449 R9 5.52116 -0.00059 -0.03021 -0.00634 -0.03631 5.48485 R10 5.53022 0.00062 0.04098 0.00363 0.04440 5.57461 R11 5.44918 -0.00033 -0.00464 -0.00464 -0.00927 5.43991 R12 5.44921 -0.00033 -0.00455 -0.00469 -0.00923 5.43998 R13 5.53054 0.00061 0.04078 0.00360 0.04417 5.57470 R14 5.52986 0.00062 0.04116 0.00369 0.04463 5.57449 R15 5.44892 -0.00033 -0.00467 -0.00463 -0.00930 5.43962 R16 5.44980 -0.00033 -0.00480 -0.00473 -0.00953 5.44028 R17 5.53005 0.00062 0.04095 0.00365 0.04438 5.57443 R18 5.45172 -0.00030 -0.00396 -0.00443 -0.00838 5.44334 R19 5.45094 -0.00029 -0.00412 -0.00435 -0.00846 5.44248 R20 5.51638 0.00015 0.03215 -0.00304 0.02902 5.54541 R21 5.52163 0.00016 0.03345 -0.00286 0.03050 5.55213 R22 5.52216 0.00016 0.03332 -0.00293 0.03030 5.55247 R23 5.51615 0.00015 0.03209 -0.00299 0.02901 5.54516 R24 5.45093 -0.00029 -0.00392 -0.00430 -0.00821 5.44272 R25 5.45121 -0.00030 -0.00402 -0.00440 -0.00841 5.44280 R26 2.58367 -0.00068 -0.00324 0.00071 -0.00253 2.58114 R27 2.58364 -0.00067 -0.00321 0.00072 -0.00249 2.58115 R28 2.64901 -0.00008 0.00235 -0.00157 0.00078 2.64979 R29 2.04813 0.00066 0.00068 0.00091 0.00159 2.04972 R30 2.64900 -0.00007 0.00236 -0.00157 0.00079 2.64979 R31 2.04812 0.00066 0.00068 0.00092 0.00160 2.04971 R32 2.66160 -0.00025 -0.00095 0.00029 -0.00066 2.66094 R33 2.04935 0.00029 0.00001 0.00050 0.00051 2.04985 R34 2.66162 -0.00025 -0.00096 0.00028 -0.00068 2.66094 R35 2.04935 0.00029 0.00001 0.00050 0.00051 2.04985 R36 2.05072 0.00036 0.00121 -0.00008 0.00113 2.05185 A1 1.52782 0.00028 0.01335 0.00288 0.01633 1.54414 A2 2.37773 -0.00014 -0.00666 -0.00144 -0.00815 2.36958 A3 1.52746 0.00028 0.01335 0.00289 0.01634 1.54380 A4 2.37774 -0.00014 -0.00665 -0.00144 -0.00813 2.36961 A5 2.37763 -0.00014 -0.00668 -0.00144 -0.00817 2.36946 A6 2.37798 -0.00014 -0.00671 -0.00145 -0.00821 2.36977 A7 1.57322 0.00043 0.02548 0.00355 0.02953 1.60275 A8 1.57553 0.00046 0.02615 0.00377 0.03042 1.60596 A9 2.02776 -0.00027 -0.01465 -0.00243 -0.01726 2.01050 A10 2.02755 -0.00027 -0.01457 -0.00242 -0.01718 2.01037 A11 1.78227 -0.00001 0.00105 -0.00044 0.00063 1.78289 A12 1.57220 0.00002 0.00045 0.00016 0.00060 1.57280 A13 1.78241 -0.00001 0.00107 -0.00043 0.00064 1.78306 A14 2.02750 -0.00027 -0.01456 -0.00241 -0.01716 2.01034 A15 2.02748 -0.00027 -0.01441 -0.00240 -0.01700 2.01048 A16 1.78252 -0.00001 0.00102 -0.00044 0.00059 1.78311 A17 1.57235 0.00002 0.00039 0.00014 0.00052 1.57287 A18 1.78223 -0.00001 0.00104 -0.00043 0.00063 1.78285 A19 2.02638 -0.00029 -0.01480 -0.00255 -0.01755 2.00883 A20 2.02647 -0.00029 -0.01496 -0.00257 -0.01772 2.00875 A21 1.56936 -0.00002 -0.00046 -0.00015 -0.00060 1.56876 A22 1.77959 -0.00004 0.00030 -0.00067 -0.00036 1.77923 A23 1.77984 -0.00004 0.00028 -0.00068 -0.00039 1.77945 A24 2.04758 -0.00014 -0.00844 -0.00108 -0.00955 2.03803 A25 2.04855 -0.00013 -0.00795 -0.00096 -0.00894 2.03961 A26 1.78312 0.00007 0.00241 0.00091 0.00331 1.78642 A27 1.78365 0.00008 0.00263 0.00098 0.00360 1.78725 A28 1.57050 0.00000 0.00000 0.00000 0.00000 1.57050 A29 2.04790 -0.00014 -0.00846 -0.00109 -0.00958 2.03832 A30 2.04914 -0.00013 -0.00808 -0.00100 -0.00911 2.04003 A31 1.78351 0.00007 0.00248 0.00089 0.00336 1.78687 A32 1.78401 0.00008 0.00264 0.00098 0.00361 1.78761 A33 1.57106 0.00000 -0.00001 0.00000 0.00000 1.57105 A34 2.04715 -0.00014 -0.00821 -0.00103 -0.00928 2.03787 A35 2.04881 -0.00013 -0.00809 -0.00100 -0.00912 2.03969 A36 1.78313 0.00007 0.00250 0.00089 0.00338 1.78651 A37 1.57044 0.00000 0.00003 0.00001 0.00004 1.57048 A38 1.78356 0.00009 0.00260 0.00099 0.00358 1.78715 A39 2.04756 -0.00014 -0.00829 -0.00105 -0.00937 2.03819 A40 2.04884 -0.00013 -0.00792 -0.00096 -0.00892 2.03993 A41 1.78351 0.00007 0.00241 0.00090 0.00330 1.78681 A42 1.57119 0.00000 -0.00002 -0.00002 -0.00004 1.57116 A43 1.78398 0.00008 0.00259 0.00098 0.00356 1.78754 A44 2.02673 -0.00029 -0.01505 -0.00259 -0.01783 2.00891 A45 2.02635 -0.00029 -0.01482 -0.00256 -0.01757 2.00878 A46 1.56927 -0.00002 -0.00038 -0.00014 -0.00051 1.56875 A47 1.77987 -0.00004 0.00030 -0.00068 -0.00038 1.77949 A48 1.77967 -0.00004 0.00032 -0.00068 -0.00036 1.77931 A49 2.10271 0.00007 0.00053 -0.00013 0.00040 2.10311 A50 2.10268 0.00008 0.00054 -0.00013 0.00041 2.10310 A51 2.07779 -0.00015 -0.00107 0.00026 -0.00081 2.07698 A52 2.12737 0.00028 0.00167 -0.00025 0.00142 2.12879 A53 2.04583 0.00004 -0.00036 0.00127 0.00091 2.04673 A54 2.10998 -0.00032 -0.00131 -0.00102 -0.00232 2.10766 A55 2.12736 0.00028 0.00169 -0.00026 0.00143 2.12879 A56 2.04585 0.00004 -0.00038 0.00126 0.00088 2.04673 A57 2.10997 -0.00032 -0.00130 -0.00101 -0.00231 2.10766 A58 2.07938 -0.00027 -0.00144 0.00000 -0.00145 2.07793 A59 2.08840 0.00009 0.00168 -0.00089 0.00079 2.08919 A60 2.11540 0.00018 -0.00024 0.00090 0.00066 2.11606 A61 2.07940 -0.00027 -0.00147 0.00000 -0.00147 2.07793 A62 2.08844 0.00009 0.00166 -0.00091 0.00075 2.08919 A63 2.11535 0.00018 -0.00019 0.00091 0.00072 2.11607 A64 2.07507 0.00012 0.00063 0.00025 0.00088 2.07595 A65 2.10410 -0.00007 -0.00034 -0.00014 -0.00048 2.10362 A66 2.10402 -0.00006 -0.00029 -0.00011 -0.00040 2.10362 D1 -0.60725 -0.00007 -0.00283 -0.00068 -0.00352 -0.61077 D2 0.60854 0.00007 0.00265 0.00066 0.00331 0.61185 D3 2.53426 -0.00007 -0.00273 -0.00066 -0.00340 2.53086 D4 -2.53313 0.00007 0.00275 0.00068 0.00343 -2.52971 D5 0.60776 0.00006 0.00268 0.00063 0.00331 0.61107 D6 -0.60840 -0.00007 -0.00282 -0.00069 -0.00352 -0.61191 D7 -2.53374 0.00006 0.00270 0.00062 0.00333 -2.53041 D8 2.53328 -0.00007 -0.00280 -0.00070 -0.00350 2.52979 D9 -0.60797 -0.00006 -0.00249 -0.00058 -0.00308 -0.61104 D10 0.60774 0.00008 0.00303 0.00076 0.00379 0.61153 D11 2.53370 -0.00006 -0.00259 -0.00060 -0.00320 2.53051 D12 -2.53377 0.00008 0.00293 0.00074 0.00367 -2.53010 D13 0.60778 0.00006 0.00267 0.00063 0.00330 0.61108 D14 -0.60825 -0.00007 -0.00283 -0.00071 -0.00354 -0.61179 D15 -2.53390 0.00006 0.00264 0.00063 0.00328 -2.53062 D16 2.53326 -0.00007 -0.00285 -0.00071 -0.00356 2.52970 D17 2.35366 0.00000 0.00039 -0.00016 0.00024 2.35390 D18 -0.78799 0.00000 0.00051 -0.00020 0.00031 -0.78767 D19 0.78376 0.00000 0.00068 -0.00012 0.00056 0.78432 D20 -2.35788 0.00000 0.00079 -0.00016 0.00063 -2.35725 D21 -0.78805 0.00000 0.00054 -0.00013 0.00041 -0.78764 D22 2.35349 0.00000 0.00065 -0.00017 0.00048 2.35398 D23 -2.35770 0.00000 0.00071 -0.00013 0.00058 -2.35712 D24 0.78384 0.00000 0.00082 -0.00017 0.00066 0.78449 D25 -0.59985 0.00003 0.00012 0.00058 0.00059 -0.59926 D26 0.59991 -0.00003 -0.00038 -0.00059 -0.00088 0.59903 D27 0.59962 -0.00003 -0.00004 -0.00057 -0.00051 0.59910 D28 -0.60013 0.00003 0.00037 0.00060 0.00087 -0.59926 D29 0.59891 -0.00004 -0.00077 -0.00071 -0.00137 0.59754 D30 -0.59820 0.00004 0.00034 0.00066 0.00089 -0.59731 D31 0.59844 -0.00004 -0.00037 -0.00066 -0.00093 0.59752 D32 -0.59875 0.00004 0.00081 0.00071 0.00141 -0.59734 D33 -1.02470 0.00010 0.00521 0.00086 0.00607 -1.01862 D34 0.00021 -0.00001 -0.00002 -0.00004 -0.00006 0.00015 D35 0.00117 0.00001 0.00033 0.00010 0.00042 0.00160 D36 1.02608 -0.00010 -0.00491 -0.00080 -0.00572 1.02037 D37 1.52231 -0.00016 -0.00848 -0.00156 -0.01023 1.51207 D38 0.42024 -0.00011 -0.00561 -0.00108 -0.00679 0.41344 D39 0.43515 -0.00002 -0.00100 -0.00027 -0.00134 0.43382 D40 -0.66692 0.00003 0.00187 0.00021 0.00210 -0.66482 D41 -1.52266 0.00016 0.00867 0.00159 0.01045 -1.51221 D42 -0.41999 0.00011 0.00571 0.00108 0.00689 -0.41311 D43 -0.43551 0.00002 0.00106 0.00030 0.00142 -0.43409 D44 0.66715 -0.00003 -0.00191 -0.00021 -0.00214 0.66501 D45 -0.00117 -0.00001 -0.00033 -0.00010 -0.00042 -0.00160 D46 -1.02619 0.00010 0.00492 0.00082 0.00574 -1.02045 D47 1.02483 -0.00010 -0.00521 -0.00087 -0.00609 1.01873 D48 -0.00019 0.00001 0.00003 0.00004 0.00007 -0.00012 D49 1.02463 -0.00010 -0.00519 -0.00084 -0.00604 1.01859 D50 -0.00018 0.00001 0.00003 0.00005 0.00007 -0.00011 D51 -0.00118 -0.00001 -0.00033 -0.00010 -0.00042 -0.00160 D52 -1.02599 0.00010 0.00489 0.00079 0.00569 -1.02030 D53 -1.52254 0.00016 0.00844 0.00159 0.01023 -1.51231 D54 -0.41985 0.00011 0.00539 0.00108 0.00658 -0.41327 D55 -0.43548 0.00002 0.00105 0.00030 0.00141 -0.43407 D56 0.66721 -0.00003 -0.00200 -0.00021 -0.00224 0.66497 D57 1.52281 -0.00016 -0.00878 -0.00163 -0.01060 1.51222 D58 0.42046 -0.00011 -0.00568 -0.00111 -0.00690 0.41356 D59 0.43559 -0.00003 -0.00123 -0.00033 -0.00163 0.43396 D60 -0.66677 0.00003 0.00186 0.00018 0.00207 -0.66470 D61 0.00117 0.00001 0.00033 0.00010 0.00042 0.00160 D62 1.02601 -0.00010 -0.00483 -0.00080 -0.00563 1.02038 D63 -1.02479 0.00010 0.00527 0.00087 0.00615 -1.01864 D64 0.00005 0.00000 0.00011 -0.00003 0.00009 0.00014 D65 -1.52115 0.00017 0.00923 0.00171 0.01112 -1.51002 D66 -0.41915 0.00012 0.00603 0.00121 0.00734 -0.41181 D67 -0.43562 0.00001 0.00112 0.00023 0.00143 -0.43419 D68 0.66639 -0.00004 -0.00208 -0.00027 -0.00236 0.66403 D69 1.52081 -0.00017 -0.00891 -0.00167 -0.01077 1.51004 D70 0.41848 -0.00012 -0.00577 -0.00118 -0.00705 0.41142 D71 0.43559 -0.00001 -0.00106 -0.00021 -0.00135 0.43424 D72 -0.66675 0.00004 0.00208 0.00028 0.00237 -0.66438 D73 -0.00015 0.00000 0.00006 0.00000 0.00006 -0.00009 D74 1.02592 -0.00006 -0.00446 -0.00033 -0.00481 1.02111 D75 -1.02603 0.00006 0.00453 0.00033 0.00488 -1.02115 D76 0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 D77 -1.02653 0.00006 0.00433 0.00027 0.00461 -1.02192 D78 0.00017 0.00000 0.00005 0.00000 0.00005 0.00022 D79 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D80 1.02667 -0.00006 -0.00429 -0.00027 -0.00458 1.02209 D81 1.02680 -0.00006 -0.00430 -0.00029 -0.00461 1.02219 D82 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D83 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D84 -1.02670 0.00006 0.00429 0.00030 0.00461 -1.02209 D85 -0.00028 0.00000 0.00004 0.00002 0.00006 -0.00021 D86 1.02572 -0.00006 -0.00446 -0.00030 -0.00478 1.02094 D87 -1.02596 0.00006 0.00452 0.00032 0.00485 -1.02110 D88 0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 D89 -1.52036 0.00017 0.00874 0.00162 0.01055 -1.50981 D90 -0.43504 0.00001 0.00085 0.00016 0.00110 -0.43394 D91 -0.41881 0.00012 0.00583 0.00117 0.00710 -0.41171 D92 0.66651 -0.00004 -0.00205 -0.00028 -0.00235 0.66416 D93 1.52095 -0.00017 -0.00917 -0.00168 -0.01103 1.50992 D94 0.43551 -0.00001 -0.00105 -0.00021 -0.00133 0.43417 D95 0.41882 -0.00012 -0.00616 -0.00121 -0.00746 0.41136 D96 -0.66663 0.00004 0.00196 0.00027 0.00224 -0.66438 D97 -3.14159 0.00000 0.00004 -0.00004 0.00000 3.14159 D98 -0.00006 0.00000 0.00001 0.00004 0.00005 -0.00001 D99 0.00006 0.00000 -0.00007 0.00000 -0.00008 -0.00002 D100 3.14159 0.00000 -0.00010 0.00008 -0.00002 3.14156 D101 -3.14156 0.00000 -0.00002 0.00001 -0.00001 -3.14157 D102 0.00001 0.00000 -0.00004 0.00001 -0.00003 -0.00002 D103 -0.00002 0.00000 0.00010 -0.00003 0.00007 0.00004 D104 3.14155 0.00000 0.00007 -0.00003 0.00004 3.14159 D105 -0.00004 0.00000 -0.00006 0.00008 0.00003 -0.00002 D106 -3.14158 0.00000 -0.00008 0.00003 -0.00005 3.14155 D107 -3.14157 0.00000 -0.00002 0.00000 -0.00003 3.14159 D108 0.00007 0.00000 -0.00005 -0.00005 -0.00011 -0.00003 D109 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00003 D110 3.14152 0.00000 0.00004 0.00001 0.00004 3.14157 D111 3.14159 0.00000 0.00004 -0.00002 0.00002 -3.14157 D112 -0.00005 0.00000 0.00006 0.00001 0.00007 0.00002 D113 0.00000 0.00000 0.00016 -0.00013 0.00003 0.00003 D114 3.14140 0.00000 0.00024 0.00002 0.00026 -3.14153 D115 3.14154 0.00000 0.00019 -0.00008 0.00011 -3.14153 D116 -0.00024 0.00001 0.00027 0.00007 0.00034 0.00009 D117 0.00004 0.00000 -0.00014 0.00010 -0.00005 -0.00001 D118 -3.14137 0.00000 -0.00022 -0.00005 -0.00027 3.14155 D119 -3.14151 0.00000 -0.00016 0.00007 -0.00009 3.14158 D120 0.00027 0.00000 -0.00024 -0.00008 -0.00032 -0.00005 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.131100 0.001800 NO RMS Displacement 0.014624 0.001200 NO Predicted change in Energy=-2.278997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 14:41:36 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000207 -0.000100 0.144330 2 47 0 -0.000891 0.000021 6.692909 3 47 0 2.083300 0.002293 4.674969 4 47 0 -2.084273 -0.002175 4.674370 5 47 0 0.001703 -2.087972 4.677115 6 47 0 1.469012 -1.467545 2.277263 7 47 0 -1.465490 -1.470382 2.277002 8 47 0 -1.469080 1.467855 2.276779 9 47 0 1.465292 1.470515 2.277181 10 47 0 -0.002826 2.088104 4.676933 11 7 0 0.000285 -0.000281 -2.101454 12 6 0 -1.176578 -0.003544 -2.794721 13 6 0 1.177208 0.002847 -2.794621 14 6 0 -1.212528 -0.003754 -4.196468 15 1 0 -2.094114 -0.006009 -2.216261 16 6 0 1.213288 0.002860 -4.196363 17 1 0 2.094693 0.005396 -2.216081 18 6 0 0.000411 -0.000484 -4.911686 19 1 0 -2.168213 -0.006440 -4.709603 20 1 0 2.169020 0.005427 -4.709413 21 1 0 0.000459 -0.000506 -5.997478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.548579 0.000000 3 Ag 4.986579 2.901024 0.000000 4 Ag 4.986615 2.900860 4.167576 0.000000 5 Ag 4.990526 2.902265 2.949959 2.949891 0.000000 6 Ag 2.976605 4.879784 2.878675 4.529820 2.880489 7 Ag 2.976287 4.879279 4.529120 2.878523 2.880038 8 Ag 2.976749 4.879787 4.529745 2.878870 4.535275 9 Ag 2.976279 4.879621 2.878714 4.529321 4.534821 10 Ag 4.990500 2.902456 2.950006 2.949863 4.176078 11 N 2.245784 8.794363 7.089349 7.089230 7.092775 12 C 3.165890 9.560198 8.150037 7.524044 7.846116 13 C 3.165876 9.560394 7.524345 8.150037 7.847303 14 C 4.507025 10.956579 9.463874 8.913569 9.195586 15 H 3.155726 9.151772 8.058530 6.890639 7.499710 16 C 4.507016 10.956755 8.913891 9.463818 9.196637 17 H 3.155700 9.152137 6.891060 8.058668 7.501930 18 C 5.056017 11.604596 9.810321 9.810117 9.813395 19 H 5.316273 11.606663 10.302701 9.384350 9.856561 20 H 5.316259 11.606959 9.384774 10.302716 9.858321 21 H 6.141809 12.690388 10.873793 10.873567 10.876786 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.934503 0.000000 8 Ag 4.153186 2.938238 0.000000 9 Ag 2.938062 4.151911 2.934374 0.000000 10 Ag 4.535125 4.534520 2.880165 2.880208 0.000000 11 N 4.845945 4.845675 4.845965 4.845816 7.092806 12 C 5.904868 5.287482 5.288733 5.905635 7.847185 13 C 5.288780 5.905558 5.904929 5.287742 7.846330 14 C 7.158389 6.642350 6.643372 7.159073 9.196548 15 H 5.918083 4.767491 4.769733 5.919503 7.501661 16 C 6.643442 7.158963 7.158413 6.642612 9.195790 17 H 4.769818 5.919512 5.918197 4.767822 7.500060 18 C 7.482649 7.482427 7.482611 7.482615 9.813452 19 H 8.011275 7.172838 7.174390 8.012423 9.858148 20 H 7.174489 8.012345 8.011327 7.173160 9.856874 21 H 8.531130 8.530919 8.531059 8.531098 10.876827 11 12 13 14 15 11 N 0.000000 12 C 1.365883 0.000000 13 C 1.365884 2.353794 0.000000 14 C 2.420746 1.402208 2.770570 0.000000 15 H 2.097550 1.084664 3.322066 2.167584 0.000000 16 C 2.420750 2.770577 1.402207 2.425825 3.854840 17 H 2.097550 3.322065 1.084662 3.854832 4.188822 18 C 2.810233 2.422159 2.422154 1.408109 3.413559 19 H 3.391882 2.156414 3.854749 1.084735 2.494443 20 H 3.391887 3.854756 2.156415 3.420243 4.938648 21 H 3.896025 3.412195 3.412191 2.171402 4.322600 16 17 18 19 20 16 C 0.000000 17 H 2.167579 0.000000 18 C 1.408108 3.413552 0.000000 19 H 3.420241 4.938640 2.178028 0.000000 20 H 1.084735 2.494440 2.178029 4.337249 0.000000 21 H 2.171401 4.322594 1.085792 2.522260 2.522261 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1333138 0.0559691 0.0554730 Leave Link 202 at Sun Jul 20 14:41:47 2008, MaxMem= 1009254400 cpu: 1.5 (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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3273.6382658562 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 14:41:58 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= 7260 NPrTT= 42538 LenC2= 6755 LenP2D= 27924. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 14:42:25 2008, MaxMem= 1009254400 cpu: 64.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 14:42:36 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. 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= 13349.9630172655 Leave Link 401 at Sun Jul 20 14:43:04 2008, MaxMem= 1009254400 cpu: 68.3 (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. 281521 words used for storage of precomputed grid. IEnd= 625319 IEndB= 625319 NGot=1009254400 MDV=1008738442 LenX=1008738442 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.81008831055 DIIS: error= 4.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81008831055 IErMin= 1 ErrMin= 4.92D-04 ErrMax= 4.92D-04 EMaxC= 1.00D-01 BMatC= 5.64D-05 BMatP= 5.64D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=4.27D-03 OVMax= 3.97D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.53D-04 CP: 1.00D+00 E= -1705.81018716876 Delta-E= -0.000098858209 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.81018716876 IErMin= 2 ErrMin= 2.50D-04 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 7.96D-06 BMatP= 5.64D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: 0.154D+00 0.846D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.153D+00 0.847D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.62D-05 MaxDP=1.66D-03 DE=-9.89D-05 OVMax= 3.01D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.61D-05 CP: 1.00D+00 9.79D-01 E= -1705.81017872626 Delta-E= 0.000008442500 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1705.81018716876 IErMin= 2 ErrMin= 2.50D-04 ErrMax= 4.22D-04 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 7.96D-06 IDIUse=3 WtCom= 3.27D-01 WtEn= 6.73D-01 Coeff-Com: -0.149D-02 0.586D+00 0.415D+00 Coeff-En: 0.000D+00 0.607D+00 0.393D+00 Coeff: -0.488D-03 0.600D+00 0.400D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=1.13D-03 DE= 8.44D-06 OVMax= 1.79D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 1.00D+00 1.02D+00 5.93D-01 E= -1705.81019869032 Delta-E= -0.000019964054 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.81019869032 IErMin= 4 ErrMin= 5.13D-05 ErrMax= 5.13D-05 EMaxC= 1.00D-01 BMatC= 7.32D-07 BMatP= 7.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.308D+00 0.235D+00 0.469D+00 Coeff: -0.118D-01 0.308D+00 0.235D+00 0.469D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=8.23D-06 MaxDP=1.78D-04 DE=-2.00D-05 OVMax= 5.48D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.51D-06 CP: 1.00D+00 1.03D+00 5.47D-01 5.07D-01 E= -1705.81019966605 Delta-E= -0.000000975738 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.81019966605 IErMin= 5 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 7.38D-08 BMatP= 7.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-02 0.145D+00 0.114D+00 0.293D+00 0.455D+00 Coeff: -0.657D-02 0.145D+00 0.114D+00 0.293D+00 0.455D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=8.63D-05 DE=-9.76D-07 OVMax= 2.81D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 1.03D+00 5.29D-01 6.33D-01 7.77D-01 E= -1705.81019976243 Delta-E= -0.000000096379 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.81019976243 IErMin= 6 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 7.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-02 0.396D-01 0.331D-01 0.114D+00 0.345D+00 0.470D+00 Coeff: -0.234D-02 0.396D-01 0.331D-01 0.114D+00 0.345D+00 0.470D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=3.29D-05 DE=-9.64D-08 OVMax= 1.17D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.84D-07 CP: 1.00D+00 1.03D+00 5.42D-01 6.09D-01 8.29D-01 CP: 6.45D-01 E= -1705.81019979359 Delta-E= -0.000000031157 Rises=F Damp=F DIIS: error= 4.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.81019979359 IErMin= 7 ErrMin= 4.39D-06 ErrMax= 4.39D-06 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-03-0.629D-02-0.237D-02 0.135D-01 0.136D+00 0.296D+00 Coeff-Com: 0.563D+00 Coeff: -0.121D-03-0.629D-02-0.237D-02 0.135D-01 0.136D+00 0.296D+00 Coeff: 0.563D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=9.15D-06 DE=-3.12D-08 OVMax= 1.54D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.03D+00 5.43D-01 6.14D-01 8.31D-01 CP: 6.79D-01 7.69D-01 E= -1705.81019978984 Delta-E= 0.000000003752 Rises=F Damp=F DIIS: error= 7.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1705.81019979359 IErMin= 8 ErrMin= 7.61D-07 ErrMax= 7.61D-07 EMaxC= 1.00D-01 BMatC= 7.08D-11 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-04-0.488D-02-0.271D-02-0.451D-03 0.408D-01 0.107D+00 Coeff-Com: 0.269D+00 0.591D+00 Coeff: 0.516D-04-0.488D-02-0.271D-02-0.451D-03 0.408D-01 0.107D+00 Coeff: 0.269D+00 0.591D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=8.63D-08 MaxDP=3.08D-06 DE= 3.75D-09 OVMax= 4.02D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 1.00D+00 1.03D+00 5.43D-01 6.15D-01 8.38D-01 CP: 6.79D-01 7.20D-01 7.40D-01 E= -1705.81019978820 Delta-E= 0.000000001636 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1705.81019979359 IErMin= 9 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D-01 BMatC= 6.01D-12 BMatP= 7.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-04-0.203D-02-0.128D-02-0.197D-02 0.568D-02 0.218D-01 Coeff-Com: 0.768D-01 0.266D+00 0.635D+00 Coeff: 0.506D-04-0.203D-02-0.128D-02-0.197D-02 0.568D-02 0.218D-01 Coeff: 0.768D-01 0.266D+00 0.635D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=4.88D-07 DE= 1.64D-09 OVMax= 7.71D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.03D+00 5.43D-01 6.15D-01 8.39D-01 CP: 6.82D-01 7.30D-01 7.60D-01 8.95D-01 E= -1705.81019979518 Delta-E= -0.000000006976 Rises=F Damp=F DIIS: error= 8.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1705.81019979518 IErMin=10 ErrMin= 8.43D-08 ErrMax= 8.43D-08 EMaxC= 1.00D-01 BMatC= 5.92D-13 BMatP= 6.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-04-0.427D-03-0.298D-03-0.701D-03-0.754D-03 0.705D-03 Coeff-Com: 0.124D-01 0.725D-01 0.294D+00 0.623D+00 Coeff: 0.165D-04-0.427D-03-0.298D-03-0.701D-03-0.754D-03 0.705D-03 Coeff: 0.124D-01 0.725D-01 0.294D+00 0.623D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=6.03D-09 MaxDP=1.69D-07 DE=-6.98D-09 OVMax= 3.45D-07 SCF Done: E(RB+HF-LYP) = -1705.81019980 A.U. after 10 cycles Convg = 0.6034D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867300402504D+02 PE=-1.019972007037D+04 EE= 4.433541564465D+03 Leave Link 502 at Sun Jul 20 14:50:09 2008, MaxMem= 1009254400 cpu: 1648.1 (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= 7260 NPrTT= 42538 LenC2= 6755 LenP2D= 27924. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 14:50:46 2008, MaxMem= 1009254400 cpu: 102.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 14:50:57 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 Sun Jul 20 14:53:38 2008, MaxMem= 1009254400 cpu: 594.9 (Enter /share/apps//g03/l716.exe) Dipole =-6.73264791D-04-1.07102483D-04 8.13166221D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000002276 0.000000109 -0.001868604 2 47 0.000005019 0.000004197 -0.000525749 3 47 0.000180783 0.000002651 -0.000182225 4 47 -0.000187269 0.000004276 -0.000187145 5 47 0.000006047 -0.000281334 -0.000132057 6 47 -0.000631848 0.000634146 -0.000096215 7 47 0.000621497 0.000639785 -0.000106478 8 47 0.000622786 -0.000644260 -0.000100609 9 47 -0.000620355 -0.000638691 -0.000094857 10 47 0.000005120 0.000278812 -0.000123778 11 7 0.000001224 -0.000001763 0.003891213 12 6 -0.000368473 -0.000001193 -0.000631705 13 6 0.000368863 0.000004138 -0.000630914 14 6 0.000008377 -0.000001349 0.000388415 15 1 -0.000128978 0.000000018 0.000022753 16 6 -0.000009266 -0.000001856 0.000388636 17 1 0.000129532 -0.000000613 0.000023547 18 6 -0.000000399 0.000002880 -0.000124531 19 1 -0.000089719 0.000001776 0.000031750 20 1 0.000089479 0.000000927 0.000032028 21 1 -0.000000144 -0.000002656 0.000026525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003891213 RMS 0.000616024 Leave Link 716 at Sun Jul 20 14:53:49 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003417717 RMS 0.000256179 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Trust test= 1.34D+00 RLast= 1.64D-01 DXMaxT set to 7.26D-01 Eigenvalues --- 0.00230 0.01199 0.01340 0.02057 0.02064 Eigenvalues --- 0.02098 0.02114 0.02141 0.02179 0.02211 Eigenvalues --- 0.02350 0.02924 0.02928 0.03458 0.03471 Eigenvalues --- 0.03608 0.03640 0.03705 0.04427 0.04431 Eigenvalues --- 0.05182 0.05527 0.05528 0.05595 0.05597 Eigenvalues --- 0.05604 0.06126 0.06141 0.06349 0.07458 Eigenvalues --- 0.07461 0.10433 0.11350 0.11353 0.12772 Eigenvalues --- 0.12833 0.12921 0.16000 0.16000 0.16000 Eigenvalues --- 0.16040 0.16703 0.22000 0.22343 0.24233 Eigenvalues --- 0.25000 0.33176 0.33600 0.33856 0.33968 Eigenvalues --- 0.35334 0.41047 0.43871 0.45629 0.46004 Eigenvalues --- 0.54828 0.604011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.17042889D-04. Quartic linear search produced a step of 0.41850. Iteration 1 RMS(Cart)= 0.01001352 RMS(Int)= 0.00003486 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00003348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.62497 -0.00052 -0.00726 -0.00913 -0.01635 5.60861 R2 5.62437 -0.00052 -0.00700 -0.00922 -0.01617 5.60819 R3 5.62524 -0.00052 -0.00733 -0.00916 -0.01645 5.60879 R4 5.62435 -0.00051 -0.00754 -0.00906 -0.01656 5.60780 R5 4.24392 -0.00342 -0.00548 -0.02535 -0.03083 4.21308 R6 5.48214 -0.00013 -0.01545 0.00162 -0.01376 5.46838 R7 5.48183 -0.00012 -0.01585 0.00186 -0.01393 5.46790 R8 5.48449 -0.00010 -0.01538 0.00196 -0.01333 5.47115 R9 5.48485 -0.00010 -0.01520 0.00179 -0.01332 5.47153 R10 5.57461 0.00016 0.01858 -0.00352 0.01498 5.58959 R11 5.43991 -0.00018 -0.00388 -0.00250 -0.00638 5.43353 R12 5.43998 -0.00018 -0.00386 -0.00257 -0.00643 5.43355 R13 5.57470 0.00016 0.01848 -0.00352 0.01489 5.58959 R14 5.57449 0.00017 0.01868 -0.00350 0.01509 5.58958 R15 5.43962 -0.00018 -0.00389 -0.00249 -0.00638 5.43324 R16 5.44028 -0.00018 -0.00399 -0.00255 -0.00654 5.43374 R17 5.57443 0.00016 0.01857 -0.00350 0.01499 5.58943 R18 5.44334 -0.00016 -0.00351 -0.00242 -0.00592 5.43741 R19 5.44248 -0.00015 -0.00354 -0.00228 -0.00582 5.43667 R20 5.54541 -0.00028 0.01215 -0.00909 0.00301 5.54842 R21 5.55213 -0.00027 0.01276 -0.00913 0.00359 5.55572 R22 5.55247 -0.00027 0.01268 -0.00918 0.00346 5.55593 R23 5.54516 -0.00028 0.01214 -0.00903 0.00307 5.54823 R24 5.44272 -0.00015 -0.00343 -0.00228 -0.00571 5.43701 R25 5.44280 -0.00015 -0.00352 -0.00236 -0.00588 5.43693 R26 2.58114 0.00049 -0.00106 0.00110 0.00004 2.58118 R27 2.58115 0.00049 -0.00104 0.00110 0.00005 2.58120 R28 2.64979 -0.00037 0.00033 -0.00042 -0.00010 2.64969 R29 2.04972 0.00012 0.00067 -0.00017 0.00050 2.05021 R30 2.64979 -0.00037 0.00033 -0.00042 -0.00009 2.64969 R31 2.04971 0.00012 0.00067 -0.00017 0.00050 2.05021 R32 2.66094 0.00015 -0.00028 0.00022 -0.00006 2.66088 R33 2.04985 0.00006 0.00021 -0.00011 0.00010 2.04996 R34 2.66094 0.00016 -0.00028 0.00022 -0.00006 2.66088 R35 2.04985 0.00006 0.00021 -0.00011 0.00010 2.04996 R36 2.05185 -0.00003 0.00047 -0.00019 0.00028 2.05213 A1 1.54414 0.00008 0.00683 -0.00003 0.00685 1.55099 A2 2.36958 -0.00004 -0.00341 0.00001 -0.00342 2.36616 A3 1.54380 0.00008 0.00684 -0.00003 0.00686 1.55066 A4 2.36961 -0.00004 -0.00340 0.00002 -0.00341 2.36620 A5 2.36946 -0.00004 -0.00342 0.00002 -0.00342 2.36604 A6 2.36977 -0.00004 -0.00344 0.00001 -0.00345 2.36632 A7 1.60275 0.00009 0.01236 -0.00204 0.01050 1.61326 A8 1.60596 0.00011 0.01273 -0.00193 0.01098 1.61694 A9 2.01050 -0.00008 -0.00722 0.00069 -0.00660 2.00389 A10 2.01037 -0.00008 -0.00719 0.00068 -0.00658 2.00379 A11 1.78289 -0.00003 0.00026 -0.00073 -0.00047 1.78243 A12 1.57280 0.00001 0.00025 0.00008 0.00033 1.57313 A13 1.78306 -0.00003 0.00027 -0.00073 -0.00046 1.78260 A14 2.01034 -0.00008 -0.00718 0.00068 -0.00657 2.00377 A15 2.01048 -0.00008 -0.00712 0.00066 -0.00653 2.00395 A16 1.78311 -0.00003 0.00025 -0.00073 -0.00048 1.78262 A17 1.57287 0.00001 0.00022 0.00007 0.00029 1.57316 A18 1.78285 -0.00003 0.00026 -0.00072 -0.00045 1.78240 A19 2.00883 -0.00010 -0.00735 0.00057 -0.00685 2.00199 A20 2.00875 -0.00010 -0.00742 0.00060 -0.00690 2.00186 A21 1.56876 -0.00001 -0.00025 -0.00008 -0.00032 1.56844 A22 1.77923 -0.00006 -0.00015 -0.00083 -0.00099 1.77824 A23 1.77945 -0.00006 -0.00016 -0.00084 -0.00101 1.77844 A24 2.03803 -0.00001 -0.00400 0.00080 -0.00321 2.03482 A25 2.03961 0.00000 -0.00374 0.00083 -0.00293 2.03668 A26 1.78642 0.00005 0.00138 0.00048 0.00186 1.78829 A27 1.78725 0.00006 0.00151 0.00051 0.00202 1.78927 A28 1.57050 0.00000 0.00000 0.00001 0.00001 1.57050 A29 2.03832 -0.00001 -0.00401 0.00080 -0.00323 2.03509 A30 2.04003 0.00000 -0.00381 0.00082 -0.00301 2.03702 A31 1.78687 0.00005 0.00141 0.00044 0.00185 1.78872 A32 1.78761 0.00006 0.00151 0.00050 0.00201 1.78963 A33 1.57105 0.00000 0.00000 0.00001 0.00000 1.57106 A34 2.03787 -0.00001 -0.00388 0.00080 -0.00310 2.03477 A35 2.03969 0.00000 -0.00382 0.00083 -0.00301 2.03668 A36 1.78651 0.00005 0.00141 0.00045 0.00186 1.78837 A37 1.57048 0.00000 0.00002 0.00000 0.00002 1.57050 A38 1.78715 0.00006 0.00150 0.00053 0.00203 1.78917 A39 2.03819 -0.00001 -0.00392 0.00080 -0.00314 2.03506 A40 2.03993 0.00000 -0.00373 0.00082 -0.00293 2.03700 A41 1.78681 0.00005 0.00138 0.00047 0.00185 1.78865 A42 1.57116 0.00000 -0.00002 -0.00001 -0.00003 1.57113 A43 1.78754 0.00006 0.00149 0.00052 0.00201 1.78955 A44 2.00891 -0.00010 -0.00746 0.00060 -0.00693 2.00197 A45 2.00878 -0.00010 -0.00735 0.00057 -0.00685 2.00192 A46 1.56875 -0.00001 -0.00022 -0.00008 -0.00029 1.56846 A47 1.77949 -0.00006 -0.00016 -0.00085 -0.00100 1.77849 A48 1.77931 -0.00006 -0.00015 -0.00085 -0.00100 1.77830 A49 2.10311 0.00003 0.00017 0.00033 0.00050 2.10361 A50 2.10310 0.00003 0.00017 0.00033 0.00051 2.10360 A51 2.07698 -0.00006 -0.00034 -0.00067 -0.00101 2.07597 A52 2.12879 -0.00005 0.00059 0.00013 0.00073 2.12952 A53 2.04673 0.00007 0.00038 -0.00002 0.00036 2.04709 A54 2.10766 -0.00003 -0.00097 -0.00011 -0.00108 2.10658 A55 2.12879 -0.00005 0.00060 0.00013 0.00073 2.12952 A56 2.04673 0.00007 0.00037 -0.00002 0.00035 2.04708 A57 2.10766 -0.00003 -0.00097 -0.00011 -0.00107 2.10658 A58 2.07793 0.00005 -0.00061 0.00037 -0.00024 2.07769 A59 2.08919 -0.00009 0.00033 -0.00042 -0.00009 2.08910 A60 2.11606 0.00005 0.00028 0.00005 0.00033 2.11639 A61 2.07793 0.00005 -0.00061 0.00037 -0.00024 2.07768 A62 2.08919 -0.00010 0.00031 -0.00042 -0.00011 2.08909 A63 2.11607 0.00005 0.00030 0.00005 0.00035 2.11642 A64 2.07595 0.00006 0.00037 -0.00034 0.00003 2.07598 A65 2.10362 -0.00003 -0.00020 0.00017 -0.00003 2.10359 A66 2.10362 -0.00003 -0.00017 0.00017 0.00000 2.10362 D1 -0.61077 -0.00004 -0.00147 -0.00014 -0.00162 -0.61239 D2 0.61185 0.00004 0.00139 0.00018 0.00157 0.61341 D3 2.53086 -0.00004 -0.00142 -0.00015 -0.00158 2.52929 D4 -2.52971 0.00004 0.00143 0.00017 0.00161 -2.52810 D5 0.61107 0.00004 0.00139 0.00013 0.00152 0.61259 D6 -0.61191 -0.00004 -0.00147 -0.00018 -0.00165 -0.61356 D7 -2.53041 0.00004 0.00139 0.00012 0.00151 -2.52890 D8 2.52979 -0.00004 -0.00146 -0.00019 -0.00165 2.52814 D9 -0.61104 -0.00004 -0.00129 -0.00013 -0.00142 -0.61246 D10 0.61153 0.00005 0.00159 0.00019 0.00177 0.61331 D11 2.53051 -0.00004 -0.00134 -0.00012 -0.00146 2.52905 D12 -2.53010 0.00004 0.00154 0.00020 0.00173 -2.52837 D13 0.61108 0.00004 0.00138 0.00014 0.00152 0.61260 D14 -0.61179 -0.00004 -0.00148 -0.00019 -0.00167 -0.61346 D15 -2.53062 0.00004 0.00137 0.00015 0.00152 -2.52909 D16 2.52970 -0.00004 -0.00149 -0.00018 -0.00167 2.52803 D17 2.35390 0.00000 0.00010 -0.00040 -0.00030 2.35360 D18 -0.78767 0.00000 0.00013 -0.00041 -0.00028 -0.78795 D19 0.78432 0.00000 0.00023 -0.00041 -0.00018 0.78414 D20 -2.35725 0.00000 0.00026 -0.00042 -0.00016 -2.35741 D21 -0.78764 0.00000 0.00017 -0.00041 -0.00024 -0.78788 D22 2.35398 0.00000 0.00020 -0.00042 -0.00022 2.35376 D23 -2.35712 0.00000 0.00024 -0.00043 -0.00019 -2.35731 D24 0.78449 0.00000 0.00027 -0.00044 -0.00016 0.78433 D25 -0.59926 0.00004 0.00025 0.00061 0.00082 -0.59844 D26 0.59903 -0.00004 -0.00037 -0.00056 -0.00089 0.59815 D27 0.59910 -0.00004 -0.00022 -0.00062 -0.00080 0.59831 D28 -0.59926 0.00004 0.00036 0.00057 0.00090 -0.59836 D29 0.59754 -0.00005 -0.00057 -0.00061 -0.00114 0.59640 D30 -0.59731 0.00005 0.00037 0.00067 0.00099 -0.59632 D31 0.59752 -0.00005 -0.00039 -0.00066 -0.00101 0.59651 D32 -0.59734 0.00005 0.00059 0.00060 0.00114 -0.59620 D33 -1.01862 0.00003 0.00254 -0.00022 0.00233 -1.01629 D34 0.00015 0.00000 -0.00003 -0.00004 -0.00007 0.00008 D35 0.00160 0.00001 0.00018 0.00004 0.00021 0.00181 D36 1.02037 -0.00003 -0.00239 0.00021 -0.00218 1.01819 D37 1.51207 -0.00004 -0.00428 0.00033 -0.00402 1.50805 D38 0.41344 -0.00004 -0.00284 0.00014 -0.00274 0.41070 D39 0.43382 0.00000 -0.00056 0.00000 -0.00059 0.43323 D40 -0.66482 0.00000 0.00088 -0.00020 0.00069 -0.66412 D41 -1.51221 0.00004 0.00437 -0.00035 0.00409 -1.50812 D42 -0.41311 0.00004 0.00288 -0.00016 0.00275 -0.41035 D43 -0.43409 0.00000 0.00059 0.00002 0.00064 -0.43345 D44 0.66501 0.00000 -0.00090 0.00021 -0.00070 0.66432 D45 -0.00160 -0.00001 -0.00018 -0.00004 -0.00021 -0.00181 D46 -1.02045 0.00003 0.00240 -0.00020 0.00220 -1.01825 D47 1.01873 -0.00003 -0.00255 0.00020 -0.00235 1.01638 D48 -0.00012 0.00000 0.00003 0.00004 0.00006 -0.00006 D49 1.01859 -0.00003 -0.00253 0.00023 -0.00230 1.01629 D50 -0.00011 0.00000 0.00003 0.00004 0.00007 -0.00004 D51 -0.00160 -0.00001 -0.00018 -0.00004 -0.00021 -0.00181 D52 -1.02030 0.00003 0.00238 -0.00023 0.00215 -1.01815 D53 -1.51231 0.00004 0.00428 -0.00030 0.00405 -1.50825 D54 -0.41327 0.00004 0.00275 -0.00008 0.00270 -0.41056 D55 -0.43407 0.00000 0.00059 0.00001 0.00063 -0.43344 D56 0.66497 0.00000 -0.00094 0.00023 -0.00072 0.66425 D57 1.51222 -0.00004 -0.00443 0.00034 -0.00417 1.50805 D58 0.41356 -0.00004 -0.00289 0.00012 -0.00280 0.41076 D59 0.43396 0.00000 -0.00068 -0.00001 -0.00072 0.43325 D60 -0.66470 0.00000 0.00087 -0.00022 0.00065 -0.66405 D61 0.00160 0.00001 0.00018 0.00004 0.00021 0.00181 D62 1.02038 -0.00003 -0.00236 0.00021 -0.00215 1.01822 D63 -1.01864 0.00003 0.00257 -0.00022 0.00235 -1.01628 D64 0.00014 0.00000 0.00004 -0.00005 -0.00001 0.00013 D65 -1.51002 0.00005 0.00466 -0.00033 0.00439 -1.50564 D66 -0.41181 0.00005 0.00307 -0.00008 0.00302 -0.40879 D67 -0.43419 -0.00001 0.00060 -0.00007 0.00056 -0.43363 D68 0.66403 -0.00001 -0.00099 0.00018 -0.00081 0.66322 D69 1.51004 -0.00005 -0.00451 0.00029 -0.00428 1.50576 D70 0.41142 -0.00005 -0.00295 0.00005 -0.00293 0.40849 D71 0.43424 0.00001 -0.00056 0.00008 -0.00052 0.43372 D72 -0.66438 0.00001 0.00099 -0.00016 0.00083 -0.66354 D73 -0.00009 0.00000 0.00002 -0.00002 0.00001 -0.00008 D74 1.02111 0.00000 -0.00202 0.00064 -0.00138 1.01973 D75 -1.02115 0.00000 0.00204 -0.00066 0.00139 -1.01976 D76 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D77 -1.02192 -0.00001 0.00193 -0.00069 0.00125 -1.02067 D78 0.00022 0.00000 0.00002 -0.00002 0.00000 0.00022 D79 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D80 1.02209 0.00001 -0.00192 0.00068 -0.00124 1.02085 D81 1.02219 0.00001 -0.00193 0.00065 -0.00128 1.02091 D82 0.00015 0.00000 0.00000 0.00000 0.00001 0.00015 D83 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D84 -1.02209 -0.00001 0.00193 -0.00065 0.00129 -1.02081 D85 -0.00021 0.00000 0.00003 0.00001 0.00004 -0.00018 D86 1.02094 0.00000 -0.00200 0.00068 -0.00133 1.01961 D87 -1.02110 0.00000 0.00203 -0.00067 0.00137 -1.01973 D88 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D89 -1.50981 0.00005 0.00442 -0.00030 0.00418 -1.50563 D90 -0.43394 -0.00001 0.00046 -0.00008 0.00041 -0.43353 D91 -0.41171 0.00005 0.00297 -0.00007 0.00293 -0.40877 D92 0.66416 -0.00001 -0.00098 0.00015 -0.00083 0.66332 D93 1.50992 -0.00005 -0.00462 0.00036 -0.00433 1.50559 D94 0.43417 0.00001 -0.00056 0.00008 -0.00051 0.43366 D95 0.41136 -0.00005 -0.00312 0.00012 -0.00302 0.40834 D96 -0.66438 0.00001 0.00094 -0.00015 0.00079 -0.66359 D97 3.14159 0.00000 0.00000 0.00002 0.00001 -3.14158 D98 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 D99 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00003 D100 3.14156 0.00000 -0.00001 0.00000 -0.00001 3.14155 D101 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14157 D102 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 D103 0.00004 0.00000 0.00003 -0.00001 0.00001 0.00006 D104 3.14159 0.00000 0.00002 0.00000 0.00001 -3.14158 D105 -0.00002 0.00000 0.00001 -0.00004 -0.00002 -0.00004 D106 3.14155 0.00000 -0.00002 -0.00001 -0.00003 3.14152 D107 3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14157 D108 -0.00003 0.00000 -0.00004 0.00002 -0.00002 -0.00006 D109 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D110 3.14157 0.00000 0.00002 0.00000 0.00002 3.14159 D111 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14156 D112 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00004 D113 0.00003 0.00000 0.00001 0.00003 0.00005 0.00008 D114 -3.14153 0.00000 0.00011 -0.00006 0.00005 -3.14147 D115 -3.14153 0.00000 0.00005 0.00001 0.00005 -3.14148 D116 0.00009 0.00000 0.00014 -0.00008 0.00006 0.00015 D117 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00005 D118 3.14155 0.00000 -0.00011 0.00007 -0.00004 3.14150 D119 3.14158 0.00000 -0.00004 -0.00001 -0.00005 3.14153 D120 -0.00005 0.00000 -0.00013 0.00008 -0.00005 -0.00010 Item Value Threshold Converged? Maximum Force 0.003418 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.067252 0.001800 NO RMS Displacement 0.010019 0.001200 NO Predicted change in Energy=-8.648171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 14:54:01 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000185 -0.000116 0.143919 2 47 0 -0.000880 0.000080 6.657321 3 47 0 2.088602 0.002146 4.655370 4 47 0 -2.089532 -0.001930 4.654871 5 47 0 0.001573 -2.093893 4.657943 6 47 0 1.469612 -1.468692 2.263541 7 47 0 -1.466483 -1.471263 2.263357 8 47 0 -1.469819 1.468804 2.263037 9 47 0 1.466178 1.471268 2.263367 10 47 0 -0.002568 2.094052 4.657655 11 7 0 0.000281 -0.000268 -2.085548 12 6 0 -1.176246 -0.003687 -2.779425 13 6 0 1.176883 0.003007 -2.779314 14 6 0 -1.212500 -0.003903 -4.181113 15 1 0 -2.094504 -0.006284 -2.201619 16 6 0 1.213286 0.003036 -4.180998 17 1 0 2.095077 0.005667 -2.201407 18 6 0 0.000429 -0.000441 -4.896291 19 1 0 -2.168390 -0.006746 -4.693983 20 1 0 2.169239 0.005705 -4.693751 21 1 0 0.000464 -0.000415 -5.982230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.513402 0.000000 3 Ag 4.971386 2.893743 0.000000 4 Ag 4.971480 2.893488 4.178137 0.000000 5 Ag 4.975974 2.895210 2.957884 2.957878 0.000000 6 Ag 2.967951 4.860549 2.875301 4.531817 2.877356 7 Ag 2.967728 4.860016 4.531147 2.875147 2.876960 8 Ag 2.968046 4.860521 4.531744 2.875409 4.537993 9 Ag 2.967518 4.860399 2.875310 4.531300 4.537558 10 Ag 4.975878 2.895407 2.957883 2.957798 4.187947 11 N 2.229467 8.742869 7.056987 7.056952 7.061015 12 C 3.151181 9.509662 8.120064 7.490184 7.814772 13 C 3.151177 9.509848 7.490377 8.120136 7.816081 14 C 4.491829 10.905947 9.432960 8.879404 9.163566 15 H 3.144727 9.102972 8.032231 6.856493 7.470290 16 C 4.491829 10.906116 8.879616 9.432986 9.164728 17 H 3.144703 9.103303 6.856780 8.032407 7.472723 18 C 5.040210 11.553611 9.777254 9.777149 9.780896 19 H 5.301703 11.556394 10.272899 9.349188 9.824634 20 H 5.301687 11.556655 9.349469 10.272971 9.826559 21 H 6.126149 12.639550 10.840611 10.840480 10.844165 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.936097 0.000000 8 Ag 4.155616 2.940069 0.000000 9 Ag 2.939962 4.154394 2.935998 0.000000 10 Ag 4.537868 4.537310 2.877144 2.877098 0.000000 11 N 4.819729 4.819564 4.819705 4.819474 7.060947 12 C 5.880333 5.260007 5.261258 5.881126 7.815893 13 C 5.261366 5.881274 5.880382 5.260048 7.814862 14 C 7.132525 6.614291 6.615296 7.133216 9.164561 15 H 5.897391 4.740948 4.743339 5.898958 7.472432 16 C 6.615419 7.133332 7.132539 6.614340 9.163648 17 H 4.743490 5.899165 5.897500 4.741066 7.470488 18 C 7.455029 7.454912 7.454950 7.454867 9.780838 19 H 7.986206 7.144373 7.146004 7.987448 9.826356 20 H 7.146135 7.987569 7.986257 7.144485 9.824802 21 H 8.503351 8.503236 8.503220 8.503177 10.844074 11 12 13 14 15 11 N 0.000000 12 C 1.365903 0.000000 13 C 1.365912 2.353139 0.000000 14 C 2.421207 1.402157 2.770242 0.000000 15 H 2.098007 1.084927 3.322017 2.167103 0.000000 16 C 2.421219 2.770255 1.402157 2.425796 3.854803 17 H 2.098006 3.322009 1.084926 3.854789 4.189598 18 C 2.810743 2.421920 2.421910 1.408079 3.413215 19 H 3.392212 2.156360 3.854466 1.084790 2.493459 20 H 3.392217 3.854478 2.156351 3.420387 4.938661 21 H 3.896682 3.412127 3.412132 2.171477 4.322262 16 17 18 19 20 16 C 0.000000 17 H 2.167105 0.000000 18 C 1.408076 3.413208 0.000000 19 H 3.420377 4.938648 2.178243 0.000000 20 H 1.084790 2.493448 2.178255 4.337647 0.000000 21 H 2.171493 4.322275 1.085939 2.522607 2.522657 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1328866 0.0563235 0.0558259 Leave Link 202 at Sun Jul 20 14:54:12 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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3278.3596737460 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 14:54:23 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= 7260 NPrTT= 42538 LenC2= 6768 LenP2D= 27954. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 14:54:51 2008, MaxMem= 1009254400 cpu: 65.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 14:55:02 2008, MaxMem= 1009254400 cpu: 0.4 (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= 13345.0773430906 Leave Link 401 at Sun Jul 20 14:55:31 2008, MaxMem= 1009254400 cpu: 68.7 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.81028762098 DIIS: error= 2.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81028762098 IErMin= 1 ErrMin= 2.52D-04 ErrMax= 2.52D-04 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 1.87D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=8.14D-05 MaxDP=4.54D-03 OVMax= 1.83D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.14D-05 CP: 1.00D+00 E= -1705.81031234148 Delta-E= -0.000024720503 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.81031234148 IErMin= 1 ErrMin= 2.52D-04 ErrMax= 2.90D-04 EMaxC= 1.00D-01 BMatC= 7.19D-06 BMatP= 1.87D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: 0.316D+00 0.684D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.315D+00 0.685D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=1.43D-03 DE=-2.47D-05 OVMax= 1.62D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 9.78D-01 E= -1705.81031239451 Delta-E= -0.000000053032 Rises=F Damp=F DIIS: error= 3.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.81031239451 IErMin= 1 ErrMin= 2.52D-04 ErrMax= 3.62D-04 EMaxC= 1.00D-01 BMatC= 7.09D-06 BMatP= 7.19D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03 Coeff-Com: 0.143D-02 0.498D+00 0.501D+00 Coeff-En: 0.000D+00 0.499D+00 0.501D+00 Coeff: 0.143D-02 0.498D+00 0.501D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=9.89D-04 DE=-5.30D-08 OVMax= 1.15D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.02D-06 CP: 1.00D+00 1.02D+00 6.10D-01 E= -1705.81031893251 Delta-E= -0.000006538002 Rises=F Damp=F DIIS: error= 7.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.81031893251 IErMin= 4 ErrMin= 7.77D-05 ErrMax= 7.77D-05 EMaxC= 1.00D-01 BMatC= 5.37D-07 BMatP= 7.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.275D+00 0.318D+00 0.417D+00 Coeff: -0.106D-01 0.275D+00 0.318D+00 0.417D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=1.94D-04 DE=-6.54D-06 OVMax= 2.69D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.35D-06 CP: 1.00D+00 1.02D+00 6.11D-01 6.05D-01 E= -1705.81031945882 Delta-E= -0.000000526310 Rises=F Damp=F DIIS: error= 9.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.81031945882 IErMin= 5 ErrMin= 9.80D-06 ErrMax= 9.80D-06 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 5.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-02 0.112D+00 0.137D+00 0.238D+00 0.520D+00 Coeff: -0.581D-02 0.112D+00 0.137D+00 0.238D+00 0.520D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=3.89D-05 DE=-5.26D-07 OVMax= 1.51D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.02D+00 6.14D-01 6.04D-01 6.56D-01 E= -1705.81031947606 Delta-E= -0.000000017238 Rises=F Damp=F DIIS: error= 6.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.81031947606 IErMin= 6 ErrMin= 6.33D-06 ErrMax= 6.33D-06 EMaxC= 1.00D-01 BMatC= 6.19D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-02 0.288D-01 0.399D-01 0.966D-01 0.399D+00 0.438D+00 Coeff: -0.199D-02 0.288D-01 0.399D-01 0.966D-01 0.399D+00 0.438D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.42D-07 MaxDP=2.67D-05 DE=-1.72D-08 OVMax= 8.22D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.59D-07 CP: 1.00D+00 1.02D+00 6.15D-01 6.22D-01 7.59D-01 CP: 5.84D-01 E= -1705.81031948579 Delta-E= -0.000000009724 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.81031948579 IErMin= 7 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 6.42D-10 BMatP= 6.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03-0.537D-02-0.274D-02 0.152D-01 0.157D+00 0.287D+00 Coeff-Com: 0.548D+00 Coeff: -0.141D-03-0.537D-02-0.274D-02 0.152D-01 0.157D+00 0.287D+00 Coeff: 0.548D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=4.55D-06 DE=-9.72D-09 OVMax= 1.15D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.77D-08 CP: 1.00D+00 1.02D+00 6.17D-01 6.26D-01 7.74D-01 CP: 6.30D-01 6.90D-01 E= -1705.81031949761 Delta-E= -0.000000011819 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1705.81031949761 IErMin= 8 ErrMin= 3.35D-07 ErrMax= 3.35D-07 EMaxC= 1.00D-01 BMatC= 4.09D-11 BMatP= 6.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03-0.586D-02-0.530D-02-0.544D-03 0.473D-01 0.131D+00 Coeff-Com: 0.274D+00 0.559D+00 Coeff: 0.114D-03-0.586D-02-0.530D-02-0.544D-03 0.473D-01 0.131D+00 Coeff: 0.274D+00 0.559D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.59D-08 MaxDP=1.41D-06 DE=-1.18D-08 OVMax= 2.34D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.21D-08 CP: 1.00D+00 1.02D+00 6.17D-01 6.28D-01 7.76D-01 CP: 6.40D-01 6.65D-01 7.60D-01 E= -1705.81031949504 Delta-E= 0.000000002562 Rises=F Damp=F DIIS: error= 8.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1705.81031949761 IErMin= 9 ErrMin= 8.13D-08 ErrMax= 8.13D-08 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 4.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-04-0.154D-02-0.150D-02-0.121D-02 0.292D-02 0.258D-01 Coeff-Com: 0.483D-01 0.171D+00 0.757D+00 Coeff: 0.479D-04-0.154D-02-0.150D-02-0.121D-02 0.292D-02 0.258D-01 Coeff: 0.483D-01 0.171D+00 0.757D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=3.92D-07 DE= 2.56D-09 OVMax= 1.25D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.44D-09 CP: 1.00D+00 1.02D+00 6.18D-01 6.28D-01 7.76D-01 CP: 6.48D-01 6.64D-01 7.72D-01 9.30D-01 E= -1705.81031949792 Delta-E= -0.000000002880 Rises=F Damp=F DIIS: error= 3.63D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1705.81031949792 IErMin=10 ErrMin= 3.63D-08 ErrMax= 3.63D-08 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 1.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04-0.392D-03-0.420D-03-0.543D-03-0.107D-02 0.306D-02 Coeff-Com: 0.735D-02 0.385D-01 0.354D+00 0.599D+00 Coeff: 0.169D-04-0.392D-03-0.420D-03-0.543D-03-0.107D-02 0.306D-02 Coeff: 0.735D-02 0.385D-01 0.354D+00 0.599D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.45D-09 MaxDP=1.90D-07 DE=-2.88D-09 OVMax= 5.27D-07 SCF Done: E(RB+HF-LYP) = -1705.81031950 A.U. after 10 cycles Convg = 0.4445D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867325490815D+02 PE=-1.020910387481D+04 EE= 4.438201332486D+03 Leave Link 502 at Sun Jul 20 15:02:33 2008, MaxMem= 1009254400 cpu: 1632.8 (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= 7260 NPrTT= 42538 LenC2= 6768 LenP2D= 27954. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 15:03:08 2008, MaxMem= 1009254400 cpu: 98.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 15:03:23 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 Sun Jul 20 15:06:04 2008, MaxMem= 1009254400 cpu: 591.8 (Enter /share/apps//g03/l716.exe) Dipole =-6.85321779D-04-1.58094171D-04 8.05698389D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000003827 -0.000001543 -0.000728414 2 47 0.000006996 0.000004746 0.000195046 3 47 0.000145590 0.000001399 -0.000116784 4 47 -0.000153146 0.000002442 -0.000121951 5 47 0.000004774 -0.000238853 -0.000073317 6 47 -0.000552435 0.000555865 -0.000148569 7 47 0.000544141 0.000560274 -0.000159109 8 47 0.000545795 -0.000562348 -0.000152337 9 47 -0.000541084 -0.000558284 -0.000145924 10 47 0.000002736 0.000236567 -0.000066213 11 7 0.000005497 -0.000001847 0.002061320 12 6 -0.000836928 -0.000004233 -0.000683343 13 6 0.000832034 0.000004683 -0.000679141 14 6 0.000065999 -0.000000132 0.000480862 15 1 0.000045360 0.000000519 0.000005719 16 6 -0.000063886 -0.000001532 0.000484975 17 1 -0.000044439 -0.000001247 0.000005465 18 6 -0.000003661 0.000002132 -0.000360235 19 1 -0.000036903 0.000003620 0.000040492 20 1 0.000035672 0.000002331 0.000038685 21 1 0.000001715 -0.000004560 0.000122775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002061320 RMS 0.000408229 Leave Link 716 at Sun Jul 20 15:06:14 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001517573 RMS 0.000144450 Search for a local minimum. Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 Trust test= 1.38D+00 RLast= 7.19D-02 DXMaxT set to 7.26D-01 Eigenvalues --- 0.00230 0.01335 0.01339 0.02057 0.02064 Eigenvalues --- 0.02098 0.02114 0.02141 0.02180 0.02211 Eigenvalues --- 0.02350 0.02924 0.02928 0.03481 0.03495 Eigenvalues --- 0.03601 0.03650 0.03670 0.03698 0.04424 Eigenvalues --- 0.04428 0.05423 0.05529 0.05530 0.05588 Eigenvalues --- 0.05591 0.06118 0.06144 0.06351 0.07455 Eigenvalues --- 0.07458 0.09899 0.11065 0.11373 0.11377 Eigenvalues --- 0.12831 0.12932 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.16720 0.22000 0.22389 0.24240 Eigenvalues --- 0.25000 0.33176 0.33602 0.33868 0.33968 Eigenvalues --- 0.35333 0.41046 0.43875 0.45609 0.46004 Eigenvalues --- 0.54826 0.605991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.54699840D-05. Quartic linear search produced a step of 0.53983. Iteration 1 RMS(Cart)= 0.00546783 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.60861 -0.00030 -0.00883 -0.00268 -0.01150 5.59711 R2 5.60819 -0.00030 -0.00873 -0.00284 -0.01156 5.59663 R3 5.60879 -0.00030 -0.00888 -0.00268 -0.01155 5.59725 R4 5.60780 -0.00030 -0.00894 -0.00251 -0.01144 5.59635 R5 4.21308 -0.00152 -0.01665 -0.00911 -0.02576 4.18733 R6 5.46838 0.00007 -0.00743 0.00746 0.00004 5.46842 R7 5.46790 0.00007 -0.00752 0.00778 0.00027 5.46817 R8 5.47115 0.00010 -0.00720 0.00774 0.00055 5.47171 R9 5.47153 0.00009 -0.00719 0.00755 0.00037 5.47190 R10 5.58959 0.00005 0.00808 -0.00804 0.00004 5.58963 R11 5.43353 -0.00004 -0.00344 0.00077 -0.00267 5.43086 R12 5.43355 -0.00005 -0.00347 0.00071 -0.00276 5.43079 R13 5.58959 0.00005 0.00804 -0.00799 0.00003 5.58962 R14 5.58958 0.00005 0.00815 -0.00805 0.00008 5.58966 R15 5.43324 -0.00004 -0.00344 0.00079 -0.00266 5.43058 R16 5.43374 -0.00005 -0.00353 0.00077 -0.00276 5.43098 R17 5.58943 0.00005 0.00809 -0.00801 0.00007 5.58950 R18 5.43741 -0.00002 -0.00320 0.00074 -0.00246 5.43496 R19 5.43667 -0.00002 -0.00314 0.00085 -0.00228 5.43438 R20 5.54842 -0.00033 0.00163 -0.01028 -0.00867 5.53975 R21 5.55572 -0.00032 0.00194 -0.01049 -0.00856 5.54717 R22 5.55593 -0.00032 0.00187 -0.01049 -0.00863 5.54729 R23 5.54823 -0.00033 0.00166 -0.01023 -0.00859 5.53965 R24 5.43701 -0.00002 -0.00308 0.00081 -0.00227 5.43474 R25 5.43693 -0.00002 -0.00317 0.00078 -0.00239 5.43454 R26 2.58118 0.00066 0.00002 0.00115 0.00117 2.58235 R27 2.58120 0.00065 0.00003 0.00114 0.00117 2.58236 R28 2.64969 -0.00041 -0.00005 -0.00071 -0.00077 2.64893 R29 2.05021 -0.00004 0.00027 -0.00018 0.00008 2.05030 R30 2.64969 -0.00041 -0.00005 -0.00072 -0.00077 2.64893 R31 2.05021 -0.00003 0.00027 -0.00018 0.00009 2.05030 R32 2.66088 0.00019 -0.00003 0.00021 0.00018 2.66107 R33 2.04996 0.00001 0.00006 0.00001 0.00007 2.05003 R34 2.66088 0.00020 -0.00003 0.00021 0.00018 2.66106 R35 2.04996 0.00001 0.00006 0.00001 0.00007 2.05003 R36 2.05213 -0.00012 0.00015 -0.00030 -0.00015 2.05197 A1 1.55099 -0.00001 0.00370 -0.00273 0.00098 1.55197 A2 2.36616 0.00001 -0.00185 0.00136 -0.00050 2.36566 A3 1.55066 -0.00001 0.00370 -0.00273 0.00099 1.55166 A4 2.36620 0.00000 -0.00184 0.00136 -0.00049 2.36571 A5 2.36604 0.00001 -0.00185 0.00137 -0.00049 2.36555 A6 2.36632 0.00000 -0.00186 0.00137 -0.00050 2.36582 A7 1.61326 -0.00002 0.00567 -0.00591 -0.00022 1.61304 A8 1.61694 0.00000 0.00593 -0.00593 0.00002 1.61696 A9 2.00389 -0.00001 -0.00357 0.00308 -0.00049 2.00340 A10 2.00379 -0.00001 -0.00355 0.00306 -0.00050 2.00329 A11 1.78243 -0.00004 -0.00025 -0.00067 -0.00092 1.78151 A12 1.57313 0.00001 0.00018 0.00000 0.00018 1.57330 A13 1.78260 -0.00004 -0.00025 -0.00067 -0.00092 1.78168 A14 2.00377 -0.00001 -0.00355 0.00306 -0.00050 2.00327 A15 2.00395 -0.00001 -0.00352 0.00302 -0.00051 2.00344 A16 1.78262 -0.00004 -0.00026 -0.00066 -0.00092 1.78170 A17 1.57316 0.00001 0.00015 0.00001 0.00016 1.57332 A18 1.78240 -0.00004 -0.00025 -0.00066 -0.00090 1.78149 A19 2.00199 -0.00003 -0.00370 0.00301 -0.00070 2.00129 A20 2.00186 -0.00003 -0.00372 0.00305 -0.00068 2.00117 A21 1.56844 -0.00001 -0.00018 0.00000 -0.00017 1.56826 A22 1.77824 -0.00006 -0.00053 -0.00064 -0.00117 1.77707 A23 1.77844 -0.00006 -0.00054 -0.00064 -0.00119 1.77725 A24 2.03482 0.00004 -0.00173 0.00218 0.00044 2.03526 A25 2.03668 0.00005 -0.00158 0.00212 0.00054 2.03722 A26 1.78829 0.00004 0.00100 -0.00012 0.00089 1.78918 A27 1.78927 0.00004 0.00109 -0.00012 0.00097 1.79024 A28 1.57050 0.00000 0.00000 0.00001 0.00001 1.57051 A29 2.03509 0.00004 -0.00174 0.00218 0.00044 2.03553 A30 2.03702 0.00005 -0.00162 0.00214 0.00051 2.03753 A31 1.78872 0.00003 0.00100 -0.00015 0.00085 1.78957 A32 1.78963 0.00004 0.00109 -0.00013 0.00096 1.79059 A33 1.57106 0.00000 0.00000 0.00000 0.00001 1.57106 A34 2.03477 0.00004 -0.00167 0.00214 0.00046 2.03523 A35 2.03668 0.00005 -0.00162 0.00215 0.00052 2.03720 A36 1.78837 0.00003 0.00100 -0.00015 0.00086 1.78922 A37 1.57050 0.00000 0.00001 0.00000 0.00001 1.57051 A38 1.78917 0.00004 0.00109 -0.00010 0.00099 1.79017 A39 2.03506 0.00004 -0.00169 0.00215 0.00045 2.03551 A40 2.03700 0.00005 -0.00158 0.00211 0.00053 2.03753 A41 1.78865 0.00003 0.00100 -0.00012 0.00088 1.78953 A42 1.57113 0.00000 -0.00002 -0.00001 -0.00002 1.57110 A43 1.78955 0.00004 0.00109 -0.00011 0.00098 1.79053 A44 2.00197 -0.00003 -0.00374 0.00307 -0.00068 2.00129 A45 2.00192 -0.00003 -0.00370 0.00301 -0.00070 2.00122 A46 1.56846 -0.00001 -0.00016 -0.00001 -0.00017 1.56829 A47 1.77849 -0.00006 -0.00054 -0.00065 -0.00119 1.77729 A48 1.77830 -0.00006 -0.00054 -0.00065 -0.00120 1.77711 A49 2.10361 0.00000 0.00027 0.00003 0.00030 2.10392 A50 2.10360 0.00000 0.00027 0.00003 0.00030 2.10390 A51 2.07597 0.00000 -0.00054 -0.00006 -0.00061 2.07536 A52 2.12952 -0.00014 0.00039 -0.00030 0.00009 2.12961 A53 2.04709 0.00004 0.00019 -0.00027 -0.00008 2.04701 A54 2.10658 0.00010 -0.00058 0.00057 -0.00001 2.10657 A55 2.12952 -0.00014 0.00039 -0.00030 0.00009 2.12961 A56 2.04708 0.00004 0.00019 -0.00027 -0.00008 2.04700 A57 2.10658 0.00010 -0.00058 0.00057 -0.00001 2.10657 A58 2.07769 0.00012 -0.00013 0.00043 0.00030 2.07800 A59 2.08910 -0.00011 -0.00005 -0.00040 -0.00045 2.08865 A60 2.11639 0.00000 0.00018 -0.00003 0.00014 2.11653 A61 2.07768 0.00012 -0.00013 0.00044 0.00031 2.07799 A62 2.08909 -0.00011 -0.00006 -0.00039 -0.00045 2.08864 A63 2.11642 -0.00001 0.00019 -0.00005 0.00014 2.11655 A64 2.07598 0.00004 0.00002 -0.00021 -0.00019 2.07579 A65 2.10359 -0.00002 -0.00002 0.00012 0.00010 2.10368 A66 2.10362 -0.00002 0.00000 0.00009 0.00009 2.10371 D1 -0.61239 -0.00002 -0.00087 0.00039 -0.00048 -0.61287 D2 0.61341 0.00003 0.00085 -0.00031 0.00054 0.61395 D3 2.52929 -0.00002 -0.00085 0.00036 -0.00049 2.52880 D4 -2.52810 0.00003 0.00087 -0.00034 0.00053 -2.52757 D5 0.61259 0.00002 0.00082 -0.00037 0.00045 0.61304 D6 -0.61356 -0.00003 -0.00089 0.00034 -0.00054 -0.61410 D7 -2.52890 0.00002 0.00082 -0.00038 0.00044 -2.52846 D8 2.52814 -0.00003 -0.00089 0.00033 -0.00056 2.52758 D9 -0.61246 -0.00002 -0.00077 0.00033 -0.00044 -0.61290 D10 0.61331 0.00003 0.00096 -0.00038 0.00058 0.61388 D11 2.52905 -0.00002 -0.00079 0.00036 -0.00043 2.52861 D12 -2.52837 0.00003 0.00094 -0.00035 0.00058 -2.52779 D13 0.61260 0.00002 0.00082 -0.00036 0.00046 0.61306 D14 -0.61346 -0.00003 -0.00090 0.00034 -0.00056 -0.61402 D15 -2.52909 0.00002 0.00082 -0.00035 0.00047 -2.52862 D16 2.52803 -0.00003 -0.00090 0.00035 -0.00055 2.52748 D17 2.35360 0.00000 -0.00016 -0.00026 -0.00043 2.35317 D18 -0.78795 0.00000 -0.00015 -0.00030 -0.00045 -0.78840 D19 0.78414 0.00000 -0.00010 -0.00031 -0.00041 0.78373 D20 -2.35741 0.00000 -0.00009 -0.00035 -0.00044 -2.35785 D21 -0.78788 0.00000 -0.00013 -0.00030 -0.00043 -0.78831 D22 2.35376 0.00000 -0.00012 -0.00034 -0.00046 2.35330 D23 -2.35731 0.00000 -0.00010 -0.00033 -0.00043 -2.35774 D24 0.78433 0.00000 -0.00009 -0.00037 -0.00046 0.78387 D25 -0.59844 0.00004 0.00044 0.00045 0.00089 -0.59756 D26 0.59815 -0.00004 -0.00048 -0.00037 -0.00084 0.59730 D27 0.59831 -0.00004 -0.00043 -0.00047 -0.00090 0.59741 D28 -0.59836 0.00004 0.00048 0.00038 0.00086 -0.59750 D29 0.59640 -0.00005 -0.00061 -0.00035 -0.00096 0.59544 D30 -0.59632 0.00005 0.00054 0.00047 0.00100 -0.59532 D31 0.59651 -0.00005 -0.00054 -0.00047 -0.00100 0.59551 D32 -0.59620 0.00005 0.00062 0.00034 0.00095 -0.59525 D33 -1.01629 0.00000 0.00126 -0.00109 0.00017 -1.01613 D34 0.00008 0.00000 -0.00004 -0.00003 -0.00007 0.00001 D35 0.00181 0.00001 0.00012 -0.00002 0.00009 0.00190 D36 1.01819 0.00000 -0.00118 0.00104 -0.00014 1.01804 D37 1.50805 0.00000 -0.00217 0.00184 -0.00034 1.50771 D38 0.41070 -0.00002 -0.00148 0.00107 -0.00041 0.41029 D39 0.43323 0.00001 -0.00032 0.00028 -0.00005 0.43318 D40 -0.66412 -0.00001 0.00037 -0.00049 -0.00012 -0.66424 D41 -1.50812 0.00000 0.00221 -0.00188 0.00033 -1.50779 D42 -0.41035 0.00001 0.00149 -0.00110 0.00038 -0.40997 D43 -0.43345 -0.00001 0.00035 -0.00028 0.00008 -0.43338 D44 0.66432 0.00001 -0.00038 0.00050 0.00013 0.66445 D45 -0.00181 -0.00001 -0.00012 0.00002 -0.00009 -0.00190 D46 -1.01825 0.00000 0.00119 -0.00103 0.00016 -1.01809 D47 1.01638 -0.00001 -0.00127 0.00108 -0.00019 1.01619 D48 -0.00006 0.00000 0.00003 0.00003 0.00006 0.00000 D49 1.01629 0.00000 -0.00124 0.00109 -0.00015 1.01614 D50 -0.00004 0.00000 0.00004 0.00003 0.00006 0.00002 D51 -0.00181 -0.00001 -0.00012 0.00002 -0.00009 -0.00190 D52 -1.01815 0.00000 0.00116 -0.00104 0.00012 -1.01803 D53 -1.50825 0.00000 0.00219 -0.00181 0.00039 -1.50787 D54 -0.41056 0.00002 0.00146 -0.00100 0.00046 -0.41010 D55 -0.43344 -0.00001 0.00034 -0.00028 0.00007 -0.43337 D56 0.66425 0.00001 -0.00039 0.00053 0.00014 0.66440 D57 1.50805 0.00000 -0.00225 0.00190 -0.00036 1.50769 D58 0.41076 -0.00002 -0.00151 0.00107 -0.00044 0.41032 D59 0.43325 0.00001 -0.00039 0.00032 -0.00007 0.43317 D60 -0.66405 -0.00001 0.00035 -0.00051 -0.00015 -0.66420 D61 0.00181 0.00001 0.00012 -0.00002 0.00009 0.00190 D62 1.01822 0.00000 -0.00116 0.00102 -0.00015 1.01808 D63 -1.01628 0.00000 0.00127 -0.00111 0.00017 -1.01612 D64 0.00013 0.00000 -0.00001 -0.00007 -0.00007 0.00006 D65 -1.50564 0.00000 0.00237 -0.00195 0.00042 -1.50521 D66 -0.40879 0.00002 0.00163 -0.00109 0.00054 -0.40825 D67 -0.43363 -0.00002 0.00030 -0.00037 -0.00006 -0.43369 D68 0.66322 0.00000 -0.00044 0.00050 0.00006 0.66328 D69 1.50576 0.00000 -0.00231 0.00187 -0.00045 1.50531 D70 0.40849 -0.00002 -0.00158 0.00103 -0.00056 0.40793 D71 0.43372 0.00002 -0.00028 0.00037 0.00008 0.43380 D72 -0.66354 0.00000 0.00045 -0.00048 -0.00003 -0.66357 D73 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00010 D74 1.01973 0.00002 -0.00074 0.00125 0.00050 1.02023 D75 -1.01976 -0.00003 0.00075 -0.00127 -0.00052 -1.02028 D76 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D77 -1.02067 -0.00003 0.00067 -0.00126 -0.00059 -1.02126 D78 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00020 D79 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D80 1.02085 0.00003 -0.00067 0.00124 0.00057 1.02141 D81 1.02091 0.00003 -0.00069 0.00123 0.00054 1.02144 D82 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D83 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D84 -1.02081 -0.00003 0.00069 -0.00123 -0.00053 -1.02134 D85 -0.00018 0.00000 0.00002 0.00000 0.00002 -0.00016 D86 1.01961 0.00003 -0.00072 0.00127 0.00055 1.02015 D87 -1.01973 -0.00003 0.00074 -0.00127 -0.00053 -1.02027 D88 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D89 -1.50563 0.00000 0.00226 -0.00184 0.00042 -1.50520 D90 -0.43353 -0.00002 0.00022 -0.00032 -0.00009 -0.43362 D91 -0.40877 0.00002 0.00158 -0.00104 0.00054 -0.40823 D92 0.66332 0.00000 -0.00045 0.00047 0.00002 0.66335 D93 1.50559 0.00000 -0.00234 0.00196 -0.00039 1.50520 D94 0.43366 0.00002 -0.00028 0.00036 0.00008 0.43374 D95 0.40834 -0.00002 -0.00163 0.00114 -0.00049 0.40784 D96 -0.66359 0.00000 0.00043 -0.00045 -0.00003 -0.66362 D97 -3.14158 0.00000 0.00001 -0.00002 -0.00001 -3.14159 D98 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D99 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 D100 3.14155 0.00000 -0.00001 0.00004 0.00003 3.14158 D101 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D102 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 D103 0.00006 0.00000 0.00001 -0.00003 -0.00003 0.00003 D104 -3.14158 0.00000 0.00001 -0.00002 -0.00001 -3.14159 D105 -0.00004 0.00000 -0.00001 0.00004 0.00003 -0.00001 D106 3.14152 0.00000 -0.00002 0.00005 0.00003 3.14155 D107 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14158 D108 -0.00006 0.00000 -0.00001 0.00003 0.00001 -0.00004 D109 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 D110 3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14157 D111 -3.14156 0.00000 0.00001 -0.00002 -0.00002 -3.14158 D112 0.00004 0.00000 0.00001 -0.00004 -0.00003 0.00001 D113 0.00008 0.00000 0.00003 -0.00008 -0.00006 0.00002 D114 -3.14147 0.00000 0.00003 -0.00007 -0.00004 -3.14152 D115 -3.14148 0.00000 0.00003 -0.00009 -0.00006 -3.14154 D116 0.00015 0.00000 0.00003 -0.00008 -0.00005 0.00010 D117 -0.00005 0.00000 -0.00002 0.00007 0.00004 -0.00001 D118 3.14150 0.00000 -0.00002 0.00006 0.00003 3.14153 D119 3.14153 0.00000 -0.00003 0.00008 0.00005 3.14158 D120 -0.00010 0.00000 -0.00003 0.00007 0.00004 -0.00006 Item Value Threshold Converged? Maximum Force 0.001518 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.020210 0.001800 NO RMS Displacement 0.005468 0.001200 NO Predicted change in Energy=-3.500341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 15:06:26 2008, MaxMem= 1009254400 cpu: 2.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000152 -0.000136 0.139481 2 47 0 -0.000795 0.000138 6.646913 3 47 0 2.088447 0.001786 4.644680 4 47 0 -2.089372 -0.001561 4.644177 5 47 0 0.001227 -2.094092 4.647379 6 47 0 1.467027 -1.466709 2.253737 7 47 0 -1.464483 -1.468748 2.253516 8 47 0 -1.467302 1.466751 2.253218 9 47 0 1.464152 1.468723 2.253580 10 47 0 -0.002187 2.094253 4.647111 11 7 0 0.000268 -0.000283 -2.076357 12 6 0 -1.176573 -0.003994 -2.770916 13 6 0 1.177197 0.003317 -2.770783 14 6 0 -1.212511 -0.004201 -4.172207 15 1 0 -2.095002 -0.006815 -2.193298 16 6 0 1.213303 0.003354 -4.172069 17 1 0 2.095552 0.006214 -2.193050 18 6 0 0.000438 -0.000457 -4.887536 19 1 0 -2.168552 -0.007252 -4.684874 20 1 0 2.169412 0.006299 -4.684607 21 1 0 0.000487 -0.000461 -5.973393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.507432 0.000000 3 Ag 4.965661 2.893765 0.000000 4 Ag 4.965723 2.893632 4.177820 0.000000 5 Ag 4.970493 2.895503 2.957904 2.957922 0.000000 6 Ag 2.961864 4.858614 2.873890 4.528668 2.876056 7 Ag 2.961608 4.858184 4.528073 2.873741 2.875751 8 Ag 2.961936 4.858616 4.528637 2.873951 4.535215 9 Ag 2.961462 4.858414 2.873849 4.528158 4.534763 10 Ag 4.970432 2.895605 2.957900 2.957834 4.188346 11 N 2.215838 8.723270 7.037956 7.037910 7.042206 12 C 3.139285 9.490942 8.102558 7.471065 7.796590 13 C 3.139280 9.491084 7.471242 8.102600 7.798150 14 C 4.478975 10.886764 9.414555 8.859882 9.144719 15 H 3.135534 9.084882 8.016187 6.837479 7.452903 16 C 4.478974 10.886892 8.860075 9.414556 9.146095 17 H 3.135513 9.085133 6.837734 8.016316 7.455799 18 C 5.027017 11.534449 9.758223 9.758118 9.762065 19 H 5.289397 11.537271 10.254886 9.329389 9.805803 20 H 5.289382 11.537469 9.329639 10.254927 9.808090 21 H 6.112874 12.620306 10.821416 10.821290 10.825160 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.931511 0.000000 8 Ag 4.149153 2.935500 0.000000 9 Ag 2.935433 4.147968 2.931454 0.000000 10 Ag 4.535115 4.534598 2.875942 2.875834 0.000000 11 N 4.801198 4.801009 4.801164 4.800968 7.042166 12 C 5.863045 5.241499 5.243047 5.864119 7.798009 13 C 5.243165 5.864215 5.863071 5.241563 7.796672 14 C 7.114184 6.595324 6.596568 7.115108 9.145969 15 H 5.881791 4.723235 4.726194 5.883835 7.455572 16 C 6.596700 7.115178 7.114175 6.595392 9.144791 17 H 4.726358 5.883988 5.881870 4.723359 7.453067 18 C 7.436300 7.436161 7.436218 7.436161 9.762034 19 H 7.968172 7.125513 7.127521 7.969767 9.807925 20 H 7.127673 7.969850 7.968189 7.125625 9.805935 21 H 8.484474 8.484341 8.484353 8.484333 10.825107 11 12 13 14 15 11 N 0.000000 12 C 1.366522 0.000000 13 C 1.366528 2.353781 0.000000 14 C 2.421453 1.401751 2.770334 0.000000 15 H 2.098541 1.084971 3.322781 2.166766 0.000000 16 C 2.421461 2.770341 1.401751 2.425826 3.854934 17 H 2.098541 3.322776 1.084971 3.854926 4.190575 18 C 2.811179 2.421869 2.421863 1.408175 3.413185 19 H 3.392372 2.155752 3.854593 1.084827 2.492661 20 H 3.392374 3.854600 2.155743 3.420537 4.938828 21 H 3.897036 3.411941 3.411946 2.171555 4.322063 16 17 18 19 20 16 C 0.000000 17 H 2.166770 0.000000 18 C 1.408172 3.413181 0.000000 19 H 3.420529 4.938821 2.178448 0.000000 20 H 1.084827 2.492652 2.178457 4.337985 0.000000 21 H 2.171568 4.322076 1.085857 2.522906 2.522945 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1330847 0.0564905 0.0559918 Leave Link 202 at Sun Jul 20 15:06:38 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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.0106389218 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 15:06:48 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= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27985. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 15:07:15 2008, MaxMem= 1009254400 cpu: 63.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 15:07:26 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. 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= 13341.0640704557 Leave Link 401 at Sun Jul 20 15:07:54 2008, MaxMem= 1009254400 cpu: 69.2 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.81034445288 DIIS: error= 2.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81034445288 IErMin= 1 ErrMin= 2.14D-04 ErrMax= 2.14D-04 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.02D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=5.47D-05 MaxDP=3.66D-03 OVMax= 1.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.46D-05 CP: 1.00D+00 E= -1705.81035604179 Delta-E= -0.000011588910 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.81035604179 IErMin= 2 ErrMin= 1.94D-04 ErrMax= 1.94D-04 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 1.02D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: 0.311D+00 0.689D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.310D+00 0.690D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=9.00D-04 DE=-1.16D-05 OVMax= 1.12D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.52D-05 CP: 1.00D+00 9.55D-01 E= -1705.81035612805 Delta-E= -0.000000086265 Rises=F Damp=F DIIS: error= 2.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.81035612805 IErMin= 2 ErrMin= 1.94D-04 ErrMax= 2.53D-04 EMaxC= 1.00D-01 BMatC= 3.43D-06 BMatP= 3.79D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.160D-01 0.483D+00 0.501D+00 Coeff-En: 0.000D+00 0.495D+00 0.505D+00 Coeff: 0.160D-01 0.483D+00 0.501D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.49D-06 MaxDP=7.07D-04 DE=-8.63D-08 OVMax= 8.81D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.68D-06 CP: 1.00D+00 9.95D-01 5.21D-01 E= -1705.81035921617 Delta-E= -0.000003088112 Rises=F Damp=F DIIS: error= 7.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.81035921617 IErMin= 4 ErrMin= 7.74D-05 ErrMax= 7.74D-05 EMaxC= 1.00D-01 BMatC= 6.46D-07 BMatP= 3.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.977D-02 0.278D+00 0.350D+00 0.382D+00 Coeff: -0.977D-02 0.278D+00 0.350D+00 0.382D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=1.75D-04 DE=-3.09D-06 OVMax= 4.55D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 9.92D-01 6.11D-01 3.61D-01 E= -1705.81035992625 Delta-E= -0.000000710084 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.81035992625 IErMin= 5 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 6.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-02 0.148D+00 0.195D+00 0.253D+00 0.411D+00 Coeff: -0.703D-02 0.148D+00 0.195D+00 0.253D+00 0.411D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=3.79D-05 DE=-7.10D-07 OVMax= 1.42D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.20D-07 CP: 1.00D+00 9.95D-01 5.77D-01 4.66D-01 6.07D-01 E= -1705.81035996549 Delta-E= -0.000000039240 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.81035996549 IErMin= 6 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-02 0.321D-01 0.463D-01 0.778D-01 0.253D+00 0.592D+00 Coeff: -0.210D-02 0.321D-01 0.463D-01 0.778D-01 0.253D+00 0.592D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=1.40D-05 DE=-3.92D-08 OVMax= 4.06D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.14D-07 CP: 1.00D+00 9.95D-01 5.90D-01 4.48D-01 6.65D-01 CP: 7.91D-01 E= -1705.81035996711 Delta-E= -0.000000001617 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.81035996711 IErMin= 7 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-04-0.102D-01-0.965D-02 0.128D-02 0.899D-01 0.414D+00 Coeff-Com: 0.514D+00 Coeff: 0.577D-04-0.102D-01-0.965D-02 0.128D-02 0.899D-01 0.414D+00 Coeff: 0.514D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=5.07D-06 DE=-1.62D-09 OVMax= 7.54D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.89D-08 CP: 1.00D+00 9.95D-01 5.88D-01 4.57D-01 6.85D-01 CP: 8.49D-01 6.73D-01 E= -1705.81035997414 Delta-E= -0.000000007029 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1705.81035997414 IErMin= 8 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 9.07D-12 BMatP= 5.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03-0.574D-02-0.622D-02-0.334D-02 0.197D-01 0.152D+00 Coeff-Com: 0.184D+00 0.660D+00 Coeff: 0.138D-03-0.574D-02-0.622D-02-0.334D-02 0.197D-01 0.152D+00 Coeff: 0.184D+00 0.660D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=1.26D-06 DE=-7.03D-09 OVMax= 2.21D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 9.95D-01 5.89D-01 4.60D-01 6.89D-01 CP: 8.55D-01 6.28D-01 8.83D-01 E= -1705.81035996721 Delta-E= 0.000000006929 Rises=F Damp=F DIIS: error= 6.62D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1705.81035997414 IErMin= 9 ErrMin= 6.62D-08 ErrMax= 6.62D-08 EMaxC= 1.00D-01 BMatC= 7.92D-13 BMatP= 9.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D-04-0.164D-02-0.186D-02-0.154D-02-0.175D-03 0.317D-01 Coeff-Com: 0.337D-01 0.273D+00 0.667D+00 Coeff: 0.515D-04-0.164D-02-0.186D-02-0.154D-02-0.175D-03 0.317D-01 Coeff: 0.337D-01 0.273D+00 0.667D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=2.71D-07 DE= 6.93D-09 OVMax= 8.31D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 7.00D-09 CP: 1.00D+00 9.95D-01 5.88D-01 4.60D-01 6.89D-01 CP: 8.63D-01 6.29D-01 9.00D-01 8.16D-01 E= -1705.81035997234 Delta-E= -0.000000005126 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1705.81035997414 IErMin=10 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 9.04D-14 BMatP= 7.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-05-0.584D-04-0.960D-04-0.291D-03-0.209D-02-0.380D-02 Coeff-Com: -0.310D-02 0.362D-01 0.288D+00 0.685D+00 Coeff: 0.740D-05-0.584D-04-0.960D-04-0.291D-03-0.209D-02-0.380D-02 Coeff: -0.310D-02 0.362D-01 0.288D+00 0.685D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.56D-09 MaxDP=1.37D-07 DE=-5.13D-09 OVMax= 3.51D-07 SCF Done: E(RB+HF-LYP) = -1705.81035997 A.U. after 10 cycles Convg = 0.3562D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867329196698D+02 PE=-1.021636168033D+04 EE= 4.441807761765D+03 Leave Link 502 at Sun Jul 20 15:15:02 2008, MaxMem= 1009254400 cpu: 1646.6 (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= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27985. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 15:15:40 2008, MaxMem= 1009254400 cpu: 106.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 15:15:51 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 Sun Jul 20 15:18:30 2008, MaxMem= 1009254400 cpu: 592.4 (Enter /share/apps//g03/l716.exe) Dipole =-7.03596202D-04-1.55524782D-04 8.01470892D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000002804 -0.000000835 0.000346338 2 47 0.000003922 0.000002523 0.000188151 3 47 0.000184610 0.000000408 0.000002550 4 47 -0.000188771 0.000001460 0.000000074 5 47 0.000003074 -0.000273543 0.000044295 6 47 -0.000319656 0.000324744 -0.000127736 7 47 0.000313535 0.000326761 -0.000134249 8 47 0.000315988 -0.000328734 -0.000129811 9 47 -0.000311399 -0.000325461 -0.000125971 10 47 0.000000982 0.000272990 0.000048033 11 7 0.000004366 -0.000001498 0.000178609 12 6 -0.000471365 -0.000000979 -0.000307623 13 6 0.000467098 0.000002556 -0.000304335 14 6 0.000047141 -0.000001733 0.000205683 15 1 0.000079272 0.000000311 0.000012208 16 6 -0.000044706 -0.000001870 0.000208727 17 1 -0.000078778 -0.000000930 0.000011650 18 6 -0.000002961 0.000004223 -0.000207141 19 1 0.000004736 0.000002071 0.000011361 20 1 -0.000005693 0.000000800 0.000009765 21 1 0.000001411 -0.000003263 0.000069423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471365 RMS 0.000181694 Leave Link 716 at Sun Jul 20 15:18:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000320880 RMS 0.000055439 Search for a local minimum. Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 Trust test= 1.16D+00 RLast= 3.99D-02 DXMaxT set to 7.26D-01 Eigenvalues --- 0.00230 0.01210 0.01339 0.02057 0.02064 Eigenvalues --- 0.02098 0.02114 0.02141 0.02180 0.02211 Eigenvalues --- 0.02350 0.02904 0.02924 0.02928 0.03484 Eigenvalues --- 0.03498 0.03602 0.03648 0.03697 0.04422 Eigenvalues --- 0.04426 0.05425 0.05529 0.05530 0.05588 Eigenvalues --- 0.05590 0.06076 0.06143 0.06351 0.07456 Eigenvalues --- 0.07460 0.09774 0.11376 0.11381 0.12545 Eigenvalues --- 0.12936 0.13012 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.16733 0.22000 0.22355 0.24242 Eigenvalues --- 0.25000 0.33176 0.33606 0.33859 0.33968 Eigenvalues --- 0.35359 0.41047 0.43860 0.45579 0.46004 Eigenvalues --- 0.54826 0.595021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.86639151D-06. Quartic linear search produced a step of 0.19023. Iteration 1 RMS(Cart)= 0.00079455 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.59711 -0.00011 -0.00219 -0.00113 -0.00331 5.59380 R2 5.59663 -0.00012 -0.00220 -0.00117 -0.00337 5.59326 R3 5.59725 -0.00011 -0.00220 -0.00113 -0.00333 5.59392 R4 5.59635 -0.00011 -0.00218 -0.00106 -0.00324 5.59311 R5 4.18733 0.00011 -0.00490 0.00156 -0.00334 4.18399 R6 5.46842 0.00006 0.00001 0.00265 0.00266 5.47108 R7 5.46817 0.00007 0.00005 0.00276 0.00282 5.47099 R8 5.47171 0.00009 0.00011 0.00289 0.00299 5.47470 R9 5.47190 0.00009 0.00007 0.00282 0.00289 5.47479 R10 5.58963 0.00007 0.00001 -0.00139 -0.00138 5.58825 R11 5.43086 0.00003 -0.00051 0.00092 0.00041 5.43128 R12 5.43079 0.00002 -0.00053 0.00089 0.00036 5.43115 R13 5.58962 0.00007 0.00001 -0.00137 -0.00136 5.58826 R14 5.58966 0.00007 0.00002 -0.00138 -0.00137 5.58830 R15 5.43058 0.00003 -0.00051 0.00092 0.00042 5.43100 R16 5.43098 0.00002 -0.00052 0.00091 0.00039 5.43136 R17 5.58950 0.00007 0.00001 -0.00137 -0.00136 5.58814 R18 5.43496 0.00005 -0.00047 0.00100 0.00053 5.43549 R19 5.43438 0.00005 -0.00043 0.00106 0.00062 5.43501 R20 5.53975 -0.00022 -0.00165 -0.00371 -0.00536 5.53439 R21 5.54717 -0.00021 -0.00163 -0.00372 -0.00534 5.54182 R22 5.54729 -0.00021 -0.00164 -0.00373 -0.00537 5.54192 R23 5.53965 -0.00022 -0.00163 -0.00369 -0.00532 5.53432 R24 5.43474 0.00005 -0.00043 0.00104 0.00061 5.43535 R25 5.43454 0.00005 -0.00045 0.00102 0.00057 5.43511 R26 2.58235 0.00032 0.00022 0.00043 0.00066 2.58301 R27 2.58236 0.00032 0.00022 0.00043 0.00065 2.58301 R28 2.64893 -0.00015 -0.00015 -0.00023 -0.00037 2.64855 R29 2.05030 -0.00006 0.00002 -0.00011 -0.00010 2.05020 R30 2.64893 -0.00015 -0.00015 -0.00023 -0.00037 2.64855 R31 2.05030 -0.00006 0.00002 -0.00011 -0.00010 2.05020 R32 2.66107 0.00008 0.00003 0.00007 0.00010 2.66117 R33 2.05003 -0.00001 0.00001 0.00001 0.00002 2.05005 R34 2.66106 0.00008 0.00003 0.00007 0.00011 2.66117 R35 2.05003 -0.00001 0.00001 0.00001 0.00002 2.05005 R36 2.05197 -0.00007 -0.00003 -0.00012 -0.00015 2.05182 A1 1.55197 -0.00004 0.00019 -0.00092 -0.00074 1.55124 A2 2.36566 0.00002 -0.00009 0.00046 0.00036 2.36602 A3 1.55166 -0.00003 0.00019 -0.00092 -0.00073 1.55093 A4 2.36571 0.00002 -0.00009 0.00046 0.00037 2.36608 A5 2.36555 0.00002 -0.00009 0.00047 0.00037 2.36593 A6 2.36582 0.00002 -0.00010 0.00046 0.00036 2.36618 A7 1.61304 -0.00001 -0.00004 -0.00162 -0.00166 1.61138 A8 1.61696 0.00000 0.00000 -0.00153 -0.00153 1.61543 A9 2.00340 -0.00001 -0.00009 0.00078 0.00068 2.00408 A10 2.00329 -0.00001 -0.00009 0.00077 0.00068 2.00397 A11 1.78151 -0.00003 -0.00017 -0.00035 -0.00053 1.78098 A12 1.57330 0.00001 0.00003 0.00007 0.00010 1.57341 A13 1.78168 -0.00003 -0.00017 -0.00036 -0.00053 1.78115 A14 2.00327 -0.00001 -0.00009 0.00077 0.00068 2.00395 A15 2.00344 -0.00001 -0.00010 0.00076 0.00066 2.00410 A16 1.78170 -0.00003 -0.00018 -0.00036 -0.00053 1.78117 A17 1.57332 0.00001 0.00003 0.00007 0.00010 1.57342 A18 1.78149 -0.00003 -0.00017 -0.00035 -0.00052 1.78097 A19 2.00129 -0.00002 -0.00013 0.00069 0.00055 2.00184 A20 2.00117 -0.00002 -0.00013 0.00070 0.00057 2.00174 A21 1.56826 -0.00001 -0.00003 -0.00007 -0.00010 1.56816 A22 1.77707 -0.00005 -0.00022 -0.00045 -0.00067 1.77640 A23 1.77725 -0.00005 -0.00023 -0.00045 -0.00068 1.77658 A24 2.03526 0.00004 0.00008 0.00086 0.00095 2.03621 A25 2.03722 0.00005 0.00010 0.00088 0.00099 2.03821 A26 1.78918 0.00002 0.00017 0.00011 0.00028 1.78946 A27 1.79024 0.00003 0.00018 0.00015 0.00033 1.79057 A28 1.57051 0.00000 0.00000 0.00000 0.00001 1.57052 A29 2.03553 0.00004 0.00008 0.00086 0.00095 2.03647 A30 2.03753 0.00005 0.00010 0.00088 0.00098 2.03851 A31 1.78957 0.00002 0.00016 0.00009 0.00026 1.78982 A32 1.79059 0.00003 0.00018 0.00014 0.00033 1.79092 A33 1.57106 0.00000 0.00000 0.00000 0.00000 1.57106 A34 2.03523 0.00004 0.00009 0.00085 0.00094 2.03617 A35 2.03720 0.00005 0.00010 0.00089 0.00099 2.03819 A36 1.78922 0.00002 0.00016 0.00010 0.00026 1.78948 A37 1.57051 0.00000 0.00000 0.00000 0.00000 1.57051 A38 1.79017 0.00003 0.00019 0.00016 0.00035 1.79051 A39 2.03551 0.00004 0.00009 0.00085 0.00094 2.03645 A40 2.03753 0.00005 0.00010 0.00087 0.00098 2.03850 A41 1.78953 0.00002 0.00017 0.00011 0.00027 1.78980 A42 1.57110 0.00000 0.00000 -0.00001 -0.00001 1.57109 A43 1.79053 0.00003 0.00019 0.00015 0.00034 1.79087 A44 2.00129 -0.00002 -0.00013 0.00070 0.00057 2.00187 A45 2.00122 -0.00002 -0.00013 0.00068 0.00055 2.00177 A46 1.56829 -0.00001 -0.00003 -0.00007 -0.00010 1.56819 A47 1.77729 -0.00005 -0.00023 -0.00045 -0.00068 1.77661 A48 1.77711 -0.00005 -0.00023 -0.00045 -0.00068 1.77643 A49 2.10392 0.00000 0.00006 -0.00002 0.00004 2.10396 A50 2.10390 0.00000 0.00006 -0.00002 0.00004 2.10395 A51 2.07536 0.00000 -0.00012 0.00003 -0.00009 2.07528 A52 2.12961 -0.00007 0.00002 -0.00016 -0.00014 2.12947 A53 2.04701 -0.00002 -0.00002 -0.00030 -0.00031 2.04669 A54 2.10657 0.00009 0.00000 0.00046 0.00046 2.10702 A55 2.12961 -0.00007 0.00002 -0.00016 -0.00015 2.12947 A56 2.04700 -0.00002 -0.00002 -0.00029 -0.00031 2.04669 A57 2.10657 0.00009 0.00000 0.00046 0.00045 2.10703 A58 2.07800 0.00007 0.00006 0.00019 0.00025 2.07825 A59 2.08865 -0.00004 -0.00009 -0.00009 -0.00017 2.08848 A60 2.11653 -0.00003 0.00003 -0.00010 -0.00008 2.11646 A61 2.07799 0.00007 0.00006 0.00019 0.00025 2.07825 A62 2.08864 -0.00004 -0.00009 -0.00008 -0.00016 2.08848 A63 2.11655 -0.00003 0.00003 -0.00012 -0.00009 2.11646 A64 2.07579 0.00001 -0.00004 -0.00009 -0.00013 2.07566 A65 2.10368 0.00000 0.00002 0.00005 0.00007 2.10376 A66 2.10371 -0.00001 0.00002 0.00004 0.00006 2.10376 D1 -0.61287 -0.00002 -0.00009 0.00002 -0.00007 -0.61295 D2 0.61395 0.00002 0.00010 0.00004 0.00014 0.61409 D3 2.52880 -0.00002 -0.00009 0.00001 -0.00008 2.52871 D4 -2.52757 0.00002 0.00010 0.00003 0.00013 -2.52743 D5 0.61304 0.00002 0.00009 -0.00002 0.00007 0.61311 D6 -0.61410 -0.00002 -0.00010 -0.00003 -0.00013 -0.61424 D7 -2.52846 0.00002 0.00008 -0.00002 0.00006 -2.52840 D8 2.52758 -0.00002 -0.00011 -0.00004 -0.00014 2.52744 D9 -0.61290 -0.00002 -0.00008 0.00001 -0.00008 -0.61298 D10 0.61388 0.00002 0.00011 0.00002 0.00013 0.61402 D11 2.52861 -0.00002 -0.00008 0.00001 -0.00007 2.52854 D12 -2.52779 0.00002 0.00011 0.00003 0.00014 -2.52764 D13 0.61306 0.00002 0.00009 -0.00001 0.00007 0.61313 D14 -0.61402 -0.00002 -0.00011 -0.00003 -0.00014 -0.61416 D15 -2.52862 0.00002 0.00009 -0.00001 0.00008 -2.52854 D16 2.52748 -0.00002 -0.00010 -0.00003 -0.00013 2.52735 D17 2.35317 0.00000 -0.00008 -0.00016 -0.00024 2.35293 D18 -0.78840 0.00000 -0.00009 -0.00017 -0.00026 -0.78866 D19 0.78373 0.00000 -0.00008 -0.00016 -0.00024 0.78348 D20 -2.35785 0.00000 -0.00008 -0.00018 -0.00026 -2.35811 D21 -0.78831 0.00000 -0.00008 -0.00017 -0.00025 -0.78856 D22 2.35330 0.00000 -0.00009 -0.00018 -0.00027 2.35303 D23 -2.35774 0.00000 -0.00008 -0.00017 -0.00026 -2.35799 D24 0.78387 0.00000 -0.00009 -0.00019 -0.00027 0.78360 D25 -0.59756 0.00003 0.00017 0.00034 0.00051 -0.59705 D26 0.59730 -0.00003 -0.00016 -0.00031 -0.00047 0.59683 D27 0.59741 -0.00003 -0.00017 -0.00035 -0.00052 0.59689 D28 -0.59750 0.00003 0.00016 0.00032 0.00048 -0.59702 D29 0.59544 -0.00004 -0.00018 -0.00035 -0.00053 0.59491 D30 -0.59532 0.00004 0.00019 0.00039 0.00058 -0.59474 D31 0.59551 -0.00004 -0.00019 -0.00039 -0.00058 0.59493 D32 -0.59525 0.00004 0.00018 0.00034 0.00052 -0.59473 D33 -1.01613 0.00000 0.00003 -0.00032 -0.00029 -1.01642 D34 0.00001 0.00000 -0.00001 -0.00004 -0.00005 -0.00004 D35 0.00190 0.00001 0.00002 0.00002 0.00004 0.00194 D36 1.01804 0.00000 -0.00003 0.00031 0.00028 1.01833 D37 1.50771 0.00001 -0.00006 0.00050 0.00044 1.50815 D38 0.41029 -0.00001 -0.00008 0.00017 0.00009 0.41038 D39 0.43318 0.00001 -0.00001 0.00014 0.00013 0.43331 D40 -0.66424 -0.00001 -0.00002 -0.00019 -0.00022 -0.66446 D41 -1.50779 -0.00001 0.00006 -0.00052 -0.00045 -1.50824 D42 -0.40997 0.00001 0.00007 -0.00019 -0.00011 -0.41008 D43 -0.43338 -0.00001 0.00001 -0.00013 -0.00012 -0.43349 D44 0.66445 0.00001 0.00002 0.00020 0.00022 0.66467 D45 -0.00190 -0.00001 -0.00002 -0.00002 -0.00004 -0.00194 D46 -1.01809 0.00000 0.00003 -0.00031 -0.00028 -1.01837 D47 1.01619 0.00000 -0.00004 0.00032 0.00028 1.01647 D48 0.00000 0.00000 0.00001 0.00003 0.00004 0.00004 D49 1.01614 0.00000 -0.00003 0.00032 0.00030 1.01644 D50 0.00002 0.00000 0.00001 0.00003 0.00004 0.00007 D51 -0.00190 -0.00001 -0.00002 -0.00002 -0.00004 -0.00194 D52 -1.01803 0.00000 0.00002 -0.00032 -0.00029 -1.01832 D53 -1.50787 -0.00001 0.00007 -0.00049 -0.00041 -1.50828 D54 -0.41010 0.00001 0.00009 -0.00015 -0.00006 -0.41016 D55 -0.43337 -0.00001 0.00001 -0.00013 -0.00012 -0.43349 D56 0.66440 0.00001 0.00003 0.00021 0.00024 0.66463 D57 1.50769 0.00001 -0.00007 0.00052 0.00045 1.50814 D58 0.41032 -0.00001 -0.00008 0.00017 0.00008 0.41040 D59 0.43317 0.00001 -0.00001 0.00015 0.00013 0.43330 D60 -0.66420 -0.00001 -0.00003 -0.00020 -0.00023 -0.66443 D61 0.00190 0.00001 0.00002 0.00002 0.00004 0.00194 D62 1.01808 0.00000 -0.00003 0.00030 0.00027 1.01835 D63 -1.01612 0.00000 0.00003 -0.00033 -0.00030 -1.01641 D64 0.00006 0.00000 -0.00001 -0.00005 -0.00006 0.00000 D65 -1.50521 0.00000 0.00008 -0.00050 -0.00042 -1.50563 D66 -0.40825 0.00002 0.00010 -0.00013 -0.00002 -0.40827 D67 -0.43369 -0.00002 -0.00001 -0.00022 -0.00023 -0.43392 D68 0.66328 0.00000 0.00001 0.00016 0.00017 0.66345 D69 1.50531 0.00000 -0.00009 0.00048 0.00039 1.50570 D70 0.40793 -0.00002 -0.00011 0.00012 0.00001 0.40794 D71 0.43380 0.00002 0.00002 0.00022 0.00023 0.43403 D72 -0.66357 0.00000 -0.00001 -0.00015 -0.00015 -0.66373 D73 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D74 1.02023 0.00002 0.00010 0.00049 0.00059 1.02082 D75 -1.02028 -0.00002 -0.00010 -0.00050 -0.00060 -1.02088 D76 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D77 -1.02126 -0.00003 -0.00011 -0.00052 -0.00063 -1.02189 D78 0.00020 0.00000 0.00000 -0.00001 -0.00002 0.00018 D79 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D80 1.02141 0.00003 0.00011 0.00050 0.00061 1.02203 D81 1.02144 0.00002 0.00010 0.00050 0.00060 1.02204 D82 0.00016 0.00000 0.00000 0.00000 0.00000 0.00015 D83 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D84 -1.02134 -0.00002 -0.00010 -0.00050 -0.00060 -1.02194 D85 -0.00016 0.00000 0.00000 0.00000 0.00001 -0.00015 D86 1.02015 0.00002 0.00010 0.00051 0.00061 1.02076 D87 -1.02027 -0.00002 -0.00010 -0.00050 -0.00060 -1.02087 D88 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D89 -1.50520 0.00000 0.00008 -0.00047 -0.00039 -1.50559 D90 -0.43362 -0.00002 -0.00002 -0.00021 -0.00022 -0.43385 D91 -0.40823 0.00002 0.00010 -0.00012 -0.00001 -0.40825 D92 0.66335 0.00000 0.00000 0.00015 0.00015 0.66350 D93 1.50520 0.00000 -0.00007 0.00051 0.00044 1.50564 D94 0.43374 0.00002 0.00002 0.00022 0.00023 0.43397 D95 0.40784 -0.00002 -0.00009 0.00016 0.00006 0.40790 D96 -0.66362 0.00000 0.00000 -0.00014 -0.00014 -0.66376 D97 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D98 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D99 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D100 3.14158 0.00000 0.00001 0.00000 0.00000 3.14158 D101 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D102 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D103 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D104 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D105 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 D106 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 D107 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D108 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00002 D109 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D110 3.14157 0.00000 0.00000 0.00000 -0.00001 3.14157 D111 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D112 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D113 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 D114 -3.14152 0.00000 -0.00001 -0.00004 -0.00005 -3.14157 D115 -3.14154 0.00000 -0.00001 -0.00001 -0.00002 -3.14156 D116 0.00010 0.00000 -0.00001 -0.00006 -0.00007 0.00003 D117 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D118 3.14153 0.00000 0.00001 0.00005 0.00006 3.14159 D119 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14159 D120 -0.00006 0.00000 0.00001 0.00006 0.00007 0.00001 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.004024 0.001800 NO RMS Displacement 0.000795 0.001200 YES Predicted change in Energy=-4.088593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 15:18:53 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000133 -0.000138 0.138454 2 47 0 -0.000745 0.000156 6.649042 3 47 0 2.087828 0.001565 4.644080 4 47 0 -2.088755 -0.001353 4.643563 5 47 0 0.001015 -2.093689 4.646814 6 47 0 1.465441 -1.465447 2.252217 7 47 0 -1.463232 -1.467173 2.251964 8 47 0 -1.465737 1.465483 2.251701 9 47 0 1.462899 1.467158 2.252093 10 47 0 -0.001973 2.093844 4.646581 11 7 0 0.000261 -0.000285 -2.075617 12 6 0 -1.176846 -0.004164 -2.770409 13 6 0 1.177459 0.003502 -2.770261 14 6 0 -1.212512 -0.004383 -4.171510 15 1 0 -2.095077 -0.007127 -2.192573 16 6 0 1.213304 0.003541 -4.171357 17 1 0 2.095615 0.006536 -2.192306 18 6 0 0.000441 -0.000460 -4.886939 19 1 0 -2.168553 -0.007563 -4.684200 20 1 0 2.169413 0.006643 -4.683921 21 1 0 0.000506 -0.000519 -5.972715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.510588 0.000000 3 Ag 4.965797 2.895170 0.000000 4 Ag 4.965830 2.895123 4.176584 0.000000 5 Ag 4.970741 2.897086 2.957174 2.957198 0.000000 6 Ag 2.960111 4.861046 2.874108 4.527076 2.876338 7 Ag 2.959824 4.860681 4.526525 2.873961 2.876081 8 Ag 2.960175 4.861070 4.527070 2.874155 4.533832 9 Ag 2.959749 4.860814 2.874039 4.526578 4.533367 10 Ag 4.970712 2.897134 2.957179 2.957114 4.187535 11 N 2.214071 8.724660 7.036496 7.036432 7.040839 12 C 3.137958 9.492592 8.101406 7.469844 7.795426 13 C 3.137950 9.492706 7.470023 8.101418 7.797130 14 C 4.477311 10.888193 9.413124 8.858516 9.143341 15 H 3.134269 9.086277 8.014773 6.836141 7.451480 16 C 4.477306 10.888295 8.858709 9.413099 9.144843 17 H 3.134251 9.086485 6.836393 8.014869 7.454653 18 C 5.025392 11.535981 9.756921 9.756803 9.760842 19 H 5.287840 11.538710 10.253471 9.328106 9.804426 20 H 5.287827 11.538877 9.328359 10.253488 9.806934 21 H 6.111168 12.621757 10.820039 10.819906 10.823851 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.928673 0.000000 8 Ag 4.145137 2.932658 0.000000 9 Ag 2.932606 4.143976 2.928637 0.000000 10 Ag 4.533745 4.533246 2.876264 2.876136 0.000000 11 N 4.798292 4.798076 4.798261 4.798101 7.040833 12 C 5.860359 5.238955 5.240698 5.861618 7.797032 13 C 5.240805 5.861645 5.860374 5.239065 7.795521 14 C 7.111288 6.592696 6.594108 7.112379 9.144763 15 H 5.878788 4.720686 4.724004 5.881136 7.454475 16 C 6.594226 7.112377 7.111273 6.592813 9.143429 17 H 4.724155 5.881220 5.878856 4.720850 7.451651 18 C 7.433704 7.433540 7.433629 7.433603 9.760846 19 H 7.965251 7.123083 7.125345 7.967083 9.806807 20 H 7.125492 7.967104 7.965261 7.123240 9.804570 21 H 8.481837 8.481683 8.481747 8.481753 10.823853 11 12 13 14 15 11 N 0.000000 12 C 1.366869 0.000000 13 C 1.366872 2.354317 0.000000 14 C 2.421488 1.401554 2.770473 0.000000 15 H 2.098611 1.084920 3.323150 2.166822 0.000000 16 C 2.421490 2.770475 1.401554 2.425829 3.855007 17 H 2.098611 3.323148 1.084920 3.855006 4.190714 18 C 2.811321 2.421924 2.421922 1.408230 3.413334 19 H 3.392420 2.155479 3.854748 1.084839 2.492710 20 H 3.392420 3.854749 2.155476 3.420542 4.938914 21 H 3.897097 3.411881 3.411882 2.171582 4.322150 16 17 18 19 20 16 C 0.000000 17 H 2.166824 0.000000 18 C 1.408229 3.413333 0.000000 19 H 3.420539 4.938913 2.178461 0.000000 20 H 1.084839 2.492707 2.178464 4.337989 0.000000 21 H 2.171586 4.322155 1.085776 2.522922 2.522935 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1332408 0.0564930 0.0559953 Leave Link 202 at Sun Jul 20 15:19:04 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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.6181228787 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 15:19:15 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= 7260 NPrTT= 42538 LenC2= 6776 LenP2D= 27994. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 15:19:43 2008, MaxMem= 1009254400 cpu: 68.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 15:19:54 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 Sun Jul 20 15:20:06 2008, MaxMem= 1009254400 cpu: 2.3 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.81036440804 DIIS: error= 8.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81036440804 IErMin= 1 ErrMin= 8.89D-05 ErrMax= 8.89D-05 EMaxC= 1.00D-01 BMatC= 8.99D-07 BMatP= 8.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=4.09D-04 OVMax= 5.82D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 E= -1705.81036543475 Delta-E= -0.000001026709 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.81036543475 IErMin= 2 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 8.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D+00 0.800D+00 Coeff: 0.200D+00 0.800D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=8.04D-06 MaxDP=2.55D-04 DE=-1.03D-06 OVMax= 8.53D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.86D-06 CP: 1.00D+00 8.97D-01 E= -1705.81036503471 Delta-E= 0.000000400042 Rises=F Damp=F DIIS: error= 4.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1705.81036543475 IErMin= 2 ErrMin= 2.91D-05 ErrMax= 4.87D-05 EMaxC= 1.00D-01 BMatC= 2.95D-07 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-01 0.566D+00 0.394D+00 Coeff: 0.405D-01 0.566D+00 0.394D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.79D-06 MaxDP=2.03D-04 DE= 4.00D-07 OVMax= 6.56D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.30D-06 CP: 1.00D+00 9.78D-01 3.46D-01 E= -1705.81036569002 Delta-E= -0.000000655319 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.81036569002 IErMin= 4 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 7.41D-08 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.305D+00 0.295D+00 0.410D+00 Coeff: -0.104D-01 0.305D+00 0.295D+00 0.410D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=3.81D-05 DE=-6.55D-07 OVMax= 1.38D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.08D-07 CP: 1.00D+00 9.79D-01 4.48D-01 4.87D-01 E= -1705.81036579030 Delta-E= -0.000000100278 Rises=F Damp=F DIIS: error= 3.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.81036579030 IErMin= 5 ErrMin= 3.61D-06 ErrMax= 3.61D-06 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 7.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-02 0.174D+00 0.173D+00 0.251D+00 0.407D+00 Coeff: -0.668D-02 0.174D+00 0.173D+00 0.251D+00 0.407D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=1.25D-05 DE=-1.00D-07 OVMax= 1.33D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 9.80D-01 4.51D-01 4.88D-01 8.37D-01 E= -1705.81036579127 Delta-E= -0.000000000962 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.81036579127 IErMin= 6 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 8.61D-11 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.126D-01 0.175D-01 0.327D-01 0.215D+00 0.723D+00 Coeff: -0.121D-02 0.126D-01 0.175D-01 0.327D-01 0.215D+00 0.723D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.76D-08 MaxDP=3.19D-06 DE=-9.62D-10 OVMax= 4.31D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.87D-08 CP: 1.00D+00 9.81D-01 4.51D-01 4.96D-01 8.74D-01 CP: 9.46D-01 E= -1705.81036579342 Delta-E= -0.000000002159 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.81036579342 IErMin= 7 ErrMin= 5.01D-07 ErrMax= 5.01D-07 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 8.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-05-0.907D-02-0.616D-02-0.365D-02 0.950D-01 0.451D+00 Coeff-Com: 0.473D+00 Coeff: -0.674D-05-0.907D-02-0.616D-02-0.365D-02 0.950D-01 0.451D+00 Coeff: 0.473D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=1.14D-06 DE=-2.16D-09 OVMax= 1.80D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 9.81D-01 4.52D-01 4.97D-01 8.90D-01 CP: 9.25D-01 6.27D-01 E= -1705.81036579736 Delta-E= -0.000000003936 Rises=F Damp=F DIIS: error= 6.11D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1705.81036579736 IErMin= 8 ErrMin= 6.11D-08 ErrMax= 6.11D-08 EMaxC= 1.00D-01 BMatC= 7.23D-13 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.784D-04-0.401D-02-0.370D-02-0.296D-02 0.179D-01 0.952D-01 Coeff-Com: 0.192D+00 0.705D+00 Coeff: 0.784D-04-0.401D-02-0.370D-02-0.296D-02 0.179D-01 0.952D-01 Coeff: 0.192D+00 0.705D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=8.16D-09 MaxDP=2.77D-07 DE=-3.94D-09 OVMax= 7.01D-07 SCF Done: E(RB+HF-LYP) = -1705.81036580 A.U. after 8 cycles Convg = 0.8161D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867321921815D+02 PE=-1.021756904886D+04 EE= 4.442408368003D+03 Leave Link 502 at Sun Jul 20 15:25:42 2008, MaxMem= 1009254400 cpu: 1292.5 (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= 7260 NPrTT= 42538 LenC2= 6776 LenP2D= 27994. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 15:26:18 2008, MaxMem= 1009254400 cpu: 98.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 15:26:29 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 Sun Jul 20 15:29:08 2008, MaxMem= 1009254400 cpu: 592.2 (Enter /share/apps//g03/l716.exe) Dipole =-7.13188990D-04-1.60034647D-04 8.01444868D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000001877 -0.000000101 0.000402217 2 47 0.000001842 0.000001191 0.000033824 3 47 0.000177085 -0.000000031 0.000032263 4 47 -0.000179093 0.000001214 0.000031346 5 47 0.000002170 -0.000262635 0.000072637 6 47 -0.000212252 0.000218884 -0.000081912 7 47 0.000207107 0.000219649 -0.000085949 8 47 0.000209992 -0.000221906 -0.000083070 9 47 -0.000205915 -0.000218989 -0.000080985 10 47 0.000000397 0.000262978 0.000074670 11 7 0.000001920 -0.000000097 -0.000238647 12 6 -0.000119091 -0.000001220 -0.000053511 13 6 0.000117471 0.000000773 -0.000052445 14 6 0.000004240 0.000000438 0.000027422 15 1 0.000036523 0.000000570 0.000002603 16 6 -0.000003247 -0.000000293 0.000028372 17 1 -0.000036428 -0.000000661 0.000002320 18 6 -0.000000983 -0.000000081 -0.000050677 19 1 0.000012650 0.000000919 0.000001225 20 1 -0.000012965 -0.000000140 0.000000670 21 1 0.000000457 -0.000000463 0.000017625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402217 RMS 0.000117565 Leave Link 716 at Sun Jul 20 15:29:19 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000315041 RMS 0.000036991 Search for a local minimum. Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 Trust test= 1.42D+00 RLast= 1.56D-02 DXMaxT set to 7.26D-01 Eigenvalues --- 0.00230 0.01293 0.01338 0.01894 0.02057 Eigenvalues --- 0.02064 0.02098 0.02114 0.02141 0.02179 Eigenvalues --- 0.02211 0.02350 0.02922 0.02926 0.03481 Eigenvalues --- 0.03495 0.03603 0.03645 0.03697 0.04421 Eigenvalues --- 0.04425 0.05412 0.05529 0.05530 0.05589 Eigenvalues --- 0.05591 0.05727 0.06142 0.06351 0.07458 Eigenvalues --- 0.07461 0.09459 0.11373 0.11378 0.12737 Eigenvalues --- 0.12936 0.13173 0.16000 0.16000 0.16000 Eigenvalues --- 0.16069 0.16749 0.22000 0.22391 0.24301 Eigenvalues --- 0.25000 0.33176 0.33600 0.33870 0.33968 Eigenvalues --- 0.35362 0.41047 0.43877 0.45847 0.46004 Eigenvalues --- 0.54826 0.599371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.39005133D-06. Quartic linear search produced a step of 0.78373. Iteration 1 RMS(Cart)= 0.00062610 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.59380 -0.00006 -0.00260 -0.00160 -0.00420 5.58960 R2 5.59326 -0.00006 -0.00264 -0.00159 -0.00423 5.58903 R3 5.59392 -0.00006 -0.00261 -0.00161 -0.00422 5.58970 R4 5.59311 -0.00006 -0.00254 -0.00158 -0.00412 5.58899 R5 4.18399 0.00032 -0.00262 0.00250 -0.00011 4.18387 R6 5.47108 0.00002 0.00208 -0.00024 0.00185 5.47292 R7 5.47099 0.00002 0.00221 -0.00022 0.00199 5.47298 R8 5.47470 0.00004 0.00234 0.00007 0.00241 5.47711 R9 5.47479 0.00004 0.00226 0.00005 0.00231 5.47710 R10 5.58825 0.00008 -0.00108 0.00213 0.00105 5.58930 R11 5.43128 0.00002 0.00032 0.00041 0.00073 5.43201 R12 5.43115 0.00002 0.00028 0.00038 0.00067 5.43181 R13 5.58826 0.00008 -0.00107 0.00214 0.00107 5.58933 R14 5.58830 0.00008 -0.00107 0.00215 0.00108 5.58937 R15 5.43100 0.00002 0.00033 0.00041 0.00074 5.43174 R16 5.43136 0.00002 0.00030 0.00039 0.00069 5.43206 R17 5.58814 0.00008 -0.00107 0.00214 0.00107 5.58921 R18 5.43549 0.00004 0.00042 0.00060 0.00102 5.43651 R19 5.43501 0.00005 0.00049 0.00065 0.00114 5.43615 R20 5.53439 -0.00015 -0.00420 -0.00128 -0.00548 5.52891 R21 5.54182 -0.00014 -0.00419 -0.00117 -0.00535 5.53647 R22 5.54192 -0.00014 -0.00421 -0.00119 -0.00540 5.53652 R23 5.53432 -0.00015 -0.00417 -0.00126 -0.00543 5.52889 R24 5.43535 0.00005 0.00048 0.00065 0.00112 5.43648 R25 5.43511 0.00005 0.00045 0.00062 0.00107 5.43618 R26 2.58301 0.00007 0.00051 -0.00003 0.00049 2.58349 R27 2.58301 0.00007 0.00051 -0.00003 0.00048 2.58349 R28 2.64855 -0.00001 -0.00029 0.00005 -0.00024 2.64832 R29 2.05020 -0.00003 -0.00008 -0.00002 -0.00010 2.05010 R30 2.64855 -0.00001 -0.00029 0.00005 -0.00024 2.64832 R31 2.05020 -0.00003 -0.00007 -0.00002 -0.00010 2.05010 R32 2.66117 0.00001 0.00008 -0.00002 0.00006 2.66123 R33 2.05005 -0.00001 0.00002 -0.00002 0.00000 2.05005 R34 2.66117 0.00001 0.00008 -0.00002 0.00007 2.66123 R35 2.05005 -0.00001 0.00002 -0.00002 0.00000 2.05005 R36 2.05182 -0.00002 -0.00012 0.00001 -0.00011 2.05171 A1 1.55124 -0.00003 -0.00058 0.00012 -0.00045 1.55079 A2 2.36602 0.00002 0.00028 -0.00007 0.00022 2.36624 A3 1.55093 -0.00003 -0.00057 0.00013 -0.00044 1.55048 A4 2.36608 0.00001 0.00029 -0.00006 0.00023 2.36631 A5 2.36593 0.00002 0.00029 -0.00006 0.00024 2.36616 A6 2.36618 0.00002 0.00029 -0.00007 0.00022 2.36640 A7 1.61138 0.00001 -0.00130 0.00074 -0.00056 1.61082 A8 1.61543 0.00003 -0.00120 0.00092 -0.00028 1.61515 A9 2.00408 -0.00002 0.00054 -0.00057 -0.00003 2.00405 A10 2.00397 -0.00002 0.00053 -0.00056 -0.00003 2.00394 A11 1.78098 -0.00002 -0.00041 -0.00028 -0.00069 1.78028 A12 1.57341 0.00001 0.00008 0.00014 0.00022 1.57363 A13 1.78115 -0.00002 -0.00042 -0.00028 -0.00070 1.78045 A14 2.00395 -0.00002 0.00053 -0.00056 -0.00003 2.00392 A15 2.00410 -0.00002 0.00052 -0.00056 -0.00005 2.00405 A16 1.78117 -0.00002 -0.00042 -0.00029 -0.00070 1.78047 A17 1.57342 0.00001 0.00008 0.00014 0.00021 1.57364 A18 1.78097 -0.00002 -0.00041 -0.00028 -0.00069 1.78028 A19 2.00184 -0.00003 0.00043 -0.00071 -0.00028 2.00156 A20 2.00174 -0.00003 0.00045 -0.00071 -0.00026 2.00148 A21 1.56816 -0.00001 -0.00008 -0.00014 -0.00022 1.56795 A22 1.77640 -0.00004 -0.00052 -0.00048 -0.00101 1.77539 A23 1.77658 -0.00004 -0.00053 -0.00049 -0.00102 1.77556 A24 2.03621 0.00003 0.00074 0.00021 0.00095 2.03716 A25 2.03821 0.00004 0.00077 0.00029 0.00106 2.03927 A26 1.78946 0.00002 0.00022 0.00034 0.00056 1.79002 A27 1.79057 0.00003 0.00026 0.00042 0.00068 1.79126 A28 1.57052 0.00000 0.00001 0.00001 0.00001 1.57053 A29 2.03647 0.00003 0.00074 0.00020 0.00094 2.03742 A30 2.03851 0.00004 0.00077 0.00027 0.00104 2.03955 A31 1.78982 0.00002 0.00020 0.00033 0.00053 1.79035 A32 1.79092 0.00003 0.00026 0.00042 0.00067 1.79159 A33 1.57106 0.00000 0.00000 0.00000 0.00000 1.57106 A34 2.03617 0.00003 0.00074 0.00022 0.00096 2.03713 A35 2.03819 0.00004 0.00078 0.00028 0.00105 2.03925 A36 1.78948 0.00002 0.00020 0.00034 0.00054 1.79002 A37 1.57051 0.00000 0.00000 0.00001 0.00001 1.57052 A38 1.79051 0.00003 0.00027 0.00043 0.00070 1.79121 A39 2.03645 0.00003 0.00074 0.00021 0.00095 2.03740 A40 2.03850 0.00004 0.00076 0.00028 0.00104 2.03954 A41 1.78980 0.00002 0.00021 0.00034 0.00055 1.79035 A42 1.57109 0.00000 -0.00001 -0.00001 -0.00002 1.57107 A43 1.79087 0.00003 0.00027 0.00042 0.00069 1.79155 A44 2.00187 -0.00003 0.00045 -0.00071 -0.00026 2.00160 A45 2.00177 -0.00003 0.00043 -0.00071 -0.00028 2.00149 A46 1.56819 -0.00001 -0.00008 -0.00014 -0.00022 1.56797 A47 1.77661 -0.00004 -0.00053 -0.00049 -0.00102 1.77559 A48 1.77643 -0.00004 -0.00053 -0.00049 -0.00102 1.77541 A49 2.10396 0.00000 0.00003 0.00000 0.00004 2.10400 A50 2.10395 0.00000 0.00003 0.00001 0.00004 2.10399 A51 2.07528 0.00000 -0.00007 -0.00001 -0.00008 2.07520 A52 2.12947 -0.00001 -0.00011 0.00002 -0.00010 2.12937 A53 2.04669 -0.00002 -0.00025 -0.00009 -0.00034 2.04636 A54 2.10702 0.00003 0.00036 0.00007 0.00043 2.10745 A55 2.12947 -0.00001 -0.00011 0.00002 -0.00010 2.12937 A56 2.04669 -0.00001 -0.00024 -0.00009 -0.00033 2.04636 A57 2.10703 0.00003 0.00036 0.00007 0.00043 2.10745 A58 2.07825 0.00002 0.00020 -0.00002 0.00018 2.07842 A59 2.08848 0.00000 -0.00013 0.00006 -0.00007 2.08841 A60 2.11646 -0.00001 -0.00006 -0.00005 -0.00011 2.11635 A61 2.07825 0.00002 0.00020 -0.00002 0.00018 2.07843 A62 2.08848 0.00000 -0.00013 0.00007 -0.00006 2.08841 A63 2.11646 -0.00001 -0.00007 -0.00005 -0.00012 2.11635 A64 2.07566 0.00000 -0.00010 0.00002 -0.00009 2.07558 A65 2.10376 0.00000 0.00006 -0.00001 0.00005 2.10381 A66 2.10376 0.00000 0.00004 -0.00001 0.00003 2.10380 D1 -0.61295 -0.00002 -0.00006 -0.00026 -0.00032 -0.61327 D2 0.61409 0.00002 0.00011 0.00032 0.00043 0.61452 D3 2.52871 -0.00002 -0.00007 -0.00026 -0.00033 2.52839 D4 -2.52743 0.00002 0.00010 0.00032 0.00042 -2.52701 D5 0.61311 0.00002 0.00005 0.00025 0.00030 0.61341 D6 -0.61424 -0.00002 -0.00010 -0.00032 -0.00043 -0.61467 D7 -2.52840 0.00002 0.00005 0.00024 0.00029 -2.52812 D8 2.52744 -0.00002 -0.00011 -0.00033 -0.00045 2.52699 D9 -0.61298 -0.00002 -0.00006 -0.00024 -0.00030 -0.61328 D10 0.61402 0.00002 0.00011 0.00034 0.00045 0.61446 D11 2.52854 -0.00002 -0.00005 -0.00024 -0.00029 2.52825 D12 -2.52764 0.00002 0.00011 0.00034 0.00045 -2.52719 D13 0.61313 0.00002 0.00006 0.00025 0.00031 0.61344 D14 -0.61416 -0.00002 -0.00011 -0.00033 -0.00044 -0.61461 D15 -2.52854 0.00002 0.00007 0.00026 0.00032 -2.52822 D16 2.52735 -0.00002 -0.00010 -0.00032 -0.00043 2.52692 D17 2.35293 0.00000 -0.00019 -0.00013 -0.00032 2.35261 D18 -0.78866 0.00000 -0.00020 -0.00013 -0.00034 -0.78900 D19 0.78348 0.00000 -0.00019 -0.00011 -0.00030 0.78318 D20 -2.35811 0.00000 -0.00020 -0.00011 -0.00031 -2.35842 D21 -0.78856 0.00000 -0.00020 -0.00013 -0.00033 -0.78890 D22 2.35303 0.00000 -0.00021 -0.00013 -0.00035 2.35268 D23 -2.35799 0.00000 -0.00020 -0.00012 -0.00033 -2.35832 D24 0.78360 0.00000 -0.00021 -0.00012 -0.00034 0.78326 D25 -0.59705 0.00002 0.00040 0.00037 0.00077 -0.59628 D26 0.59683 -0.00002 -0.00037 -0.00037 -0.00074 0.59610 D27 0.59689 -0.00002 -0.00040 -0.00037 -0.00078 0.59612 D28 -0.59702 0.00002 0.00038 0.00037 0.00075 -0.59626 D29 0.59491 -0.00003 -0.00042 -0.00046 -0.00087 0.59404 D30 -0.59474 0.00003 0.00045 0.00045 0.00090 -0.59384 D31 0.59493 -0.00003 -0.00045 -0.00046 -0.00091 0.59402 D32 -0.59473 0.00003 0.00041 0.00045 0.00086 -0.59387 D33 -1.01642 0.00000 -0.00023 0.00013 -0.00010 -1.01651 D34 -0.00004 0.00000 -0.00004 -0.00005 -0.00009 -0.00013 D35 0.00194 0.00001 0.00003 0.00006 0.00009 0.00204 D36 1.01833 0.00000 0.00022 -0.00012 0.00010 1.01842 D37 1.50815 0.00000 0.00034 -0.00025 0.00009 1.50824 D38 0.41038 -0.00002 0.00007 -0.00037 -0.00030 0.41008 D39 0.43331 0.00001 0.00010 0.00007 0.00018 0.43348 D40 -0.66446 -0.00001 -0.00017 -0.00005 -0.00022 -0.66467 D41 -1.50824 0.00000 -0.00035 0.00026 -0.00010 -1.50834 D42 -0.41008 0.00002 -0.00009 0.00036 0.00028 -0.40981 D43 -0.43349 -0.00001 -0.00009 -0.00006 -0.00015 -0.43365 D44 0.66467 0.00001 0.00017 0.00004 0.00022 0.66489 D45 -0.00194 -0.00001 -0.00003 -0.00006 -0.00009 -0.00204 D46 -1.01837 0.00000 -0.00022 0.00013 -0.00009 -1.01845 D47 1.01647 0.00000 0.00022 -0.00014 0.00008 1.01655 D48 0.00004 0.00000 0.00003 0.00005 0.00008 0.00013 D49 1.01644 0.00000 0.00023 -0.00013 0.00010 1.01654 D50 0.00007 0.00000 0.00003 0.00005 0.00009 0.00015 D51 -0.00194 -0.00001 -0.00003 -0.00006 -0.00009 -0.00204 D52 -1.01832 0.00000 -0.00023 0.00012 -0.00011 -1.01843 D53 -1.50828 0.00000 -0.00032 0.00026 -0.00006 -1.50834 D54 -0.41016 0.00002 -0.00005 0.00037 0.00033 -0.40983 D55 -0.43349 -0.00001 -0.00009 -0.00006 -0.00016 -0.43364 D56 0.66463 0.00001 0.00019 0.00005 0.00023 0.66487 D57 1.50814 0.00000 0.00035 -0.00026 0.00009 1.50823 D58 0.41040 -0.00002 0.00006 -0.00038 -0.00032 0.41009 D59 0.43330 0.00001 0.00010 0.00006 0.00017 0.43347 D60 -0.66443 -0.00001 -0.00018 -0.00006 -0.00024 -0.66467 D61 0.00194 0.00001 0.00003 0.00006 0.00009 0.00204 D62 1.01835 0.00000 0.00022 -0.00013 0.00009 1.01844 D63 -1.01641 0.00000 -0.00023 0.00013 -0.00010 -1.01651 D64 0.00000 0.00000 -0.00005 -0.00006 -0.00010 -0.00010 D65 -1.50563 0.00000 -0.00033 0.00032 -0.00001 -1.50564 D66 -0.40827 0.00003 -0.00002 0.00047 0.00045 -0.40782 D67 -0.43392 -0.00002 -0.00018 -0.00017 -0.00035 -0.43427 D68 0.66345 0.00000 0.00013 -0.00003 0.00010 0.66355 D69 1.50570 0.00000 0.00031 -0.00032 -0.00001 1.50569 D70 0.40794 -0.00002 0.00001 -0.00045 -0.00045 0.40749 D71 0.43403 0.00002 0.00018 0.00018 0.00036 0.43440 D72 -0.66373 0.00000 -0.00012 0.00004 -0.00007 -0.66380 D73 -0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00012 D74 1.02082 0.00001 0.00046 0.00013 0.00059 1.02141 D75 -1.02088 -0.00001 -0.00047 -0.00013 -0.00060 -1.02148 D76 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D77 -1.02189 -0.00002 -0.00049 -0.00016 -0.00066 -1.02254 D78 0.00018 0.00000 -0.00001 -0.00001 -0.00002 0.00016 D79 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D80 1.02203 0.00002 0.00048 0.00015 0.00063 1.02266 D81 1.02204 0.00002 0.00047 0.00015 0.00061 1.02266 D82 0.00015 0.00000 0.00000 0.00000 -0.00001 0.00015 D83 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D84 -1.02194 -0.00002 -0.00047 -0.00015 -0.00062 -1.02256 D85 -0.00015 0.00000 0.00001 0.00001 0.00001 -0.00014 D86 1.02076 0.00002 0.00048 0.00014 0.00062 1.02138 D87 -1.02087 -0.00002 -0.00047 -0.00013 -0.00060 -1.02147 D88 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D89 -1.50559 0.00000 -0.00031 0.00031 0.00001 -1.50559 D90 -0.43385 -0.00002 -0.00018 -0.00019 -0.00037 -0.43421 D91 -0.40825 0.00002 -0.00001 0.00046 0.00045 -0.40779 D92 0.66350 0.00000 0.00012 -0.00004 0.00008 0.66358 D93 1.50564 0.00000 0.00034 -0.00031 0.00003 1.50567 D94 0.43397 0.00002 0.00018 0.00019 0.00037 0.43434 D95 0.40790 -0.00002 0.00005 -0.00045 -0.00040 0.40750 D96 -0.66376 0.00000 -0.00011 0.00005 -0.00006 -0.66383 D97 -3.14158 0.00000 0.00001 -0.00001 0.00000 -3.14159 D98 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D99 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 D100 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D101 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D102 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D103 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 D104 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D105 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 D106 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D107 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D108 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D110 3.14157 0.00000 0.00000 0.00000 -0.00001 3.14156 D111 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D112 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 D113 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 D114 -3.14157 0.00000 -0.00004 0.00001 -0.00003 3.14158 D115 -3.14156 0.00000 -0.00002 -0.00002 -0.00003 3.14159 D116 0.00003 0.00000 -0.00006 0.00001 -0.00004 -0.00001 D117 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D118 3.14159 0.00000 0.00004 -0.00002 0.00003 -3.14157 D119 -3.14159 0.00000 0.00001 0.00002 0.00003 -3.14156 D120 0.00001 0.00000 0.00005 -0.00001 0.00004 0.00004 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003154 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-3.124725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 15:29:31 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000106 -0.000143 0.138650 2 47 0 -0.000688 0.000183 6.650307 3 47 0 2.088001 0.001291 4.644055 4 47 0 -2.088924 -0.001083 4.643540 5 47 0 0.000756 -2.094316 4.646914 6 47 0 1.463772 -1.464228 2.251291 7 47 0 -1.462002 -1.465563 2.251017 8 47 0 -1.464109 1.464237 2.250778 9 47 0 1.461655 1.465544 2.251194 10 47 0 -0.001696 2.094473 4.646706 11 7 0 0.000252 -0.000290 -2.075361 12 6 0 -1.177044 -0.004390 -2.770338 13 6 0 1.177644 0.003733 -2.770171 14 6 0 -1.212509 -0.004610 -4.171318 15 1 0 -2.095063 -0.007525 -2.192264 16 6 0 1.213305 0.003776 -4.171146 17 1 0 2.095583 0.006943 -2.191969 18 6 0 0.000449 -0.000471 -4.886807 19 1 0 -2.168513 -0.007952 -4.684077 20 1 0 2.169379 0.007076 -4.683775 21 1 0 0.000530 -0.000558 -5.972525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.511657 0.000000 3 Ag 4.965680 2.896147 0.000000 4 Ag 4.965690 2.896177 4.176925 0.000000 5 Ag 4.970916 2.898363 2.957730 2.957769 0.000000 6 Ag 2.957890 4.862148 2.874496 4.526069 2.876880 7 Ag 2.957585 4.861852 4.525573 2.874353 2.876684 8 Ag 2.957941 4.862192 4.526087 2.874520 4.533276 9 Ag 2.957568 4.861885 2.874392 4.525586 4.532803 10 Ag 4.970914 2.898356 2.957744 2.957682 4.188789 11 N 2.214011 8.725668 7.036281 7.036212 7.040875 12 C 3.138138 9.493808 8.101468 7.469747 7.795552 13 C 3.138129 9.493887 7.469907 8.101457 7.797437 14 C 4.477307 10.889265 9.412981 8.858320 9.143309 15 H 3.134158 9.087217 8.014571 6.835809 7.451275 16 C 4.477300 10.889336 8.858492 9.412940 9.144968 17 H 3.134144 9.087368 6.836031 8.014633 7.454791 18 C 5.025457 11.537114 9.756803 9.756689 9.760944 19 H 5.287879 11.539835 10.253392 9.327959 9.804388 20 H 5.287871 11.539959 9.328187 10.253391 9.807167 21 H 6.111175 12.622832 10.819858 10.819735 10.823877 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.925774 0.000000 8 Ag 4.141062 2.929801 0.000000 9 Ag 2.929773 4.139947 2.925764 0.000000 10 Ag 4.533207 4.532734 2.876859 2.876704 0.000000 11 N 4.796345 4.796119 4.796318 4.796191 7.040896 12 C 5.858481 5.237388 5.239358 5.859968 7.797384 13 C 5.239452 5.859939 5.858486 5.237525 7.795646 14 C 7.109351 6.591132 6.592733 7.110638 9.144931 15 H 5.876433 4.719045 4.722796 5.879157 7.454668 16 C 6.592834 7.110584 7.109332 6.591274 9.143399 17 H 4.722932 5.879184 5.876488 4.719225 7.451432 18 C 7.432116 7.431943 7.432053 7.432051 9.760976 19 H 7.963263 7.121749 7.124306 7.965381 9.807079 20 H 7.124448 7.965358 7.963264 7.121924 9.804523 21 H 8.480245 8.480087 8.480183 8.480206 10.823919 11 12 13 14 15 11 N 0.000000 12 C 1.367126 0.000000 13 C 1.367125 2.354702 0.000000 14 C 2.421537 1.401429 2.770580 0.000000 15 H 2.098585 1.084868 3.323359 2.166926 0.000000 16 C 2.421535 2.770578 1.401429 2.425829 3.855049 17 H 2.098586 3.323360 1.084868 3.855052 4.190670 18 C 2.811446 2.421971 2.421973 1.408264 3.413470 19 H 3.392491 2.155324 3.854859 1.084839 2.492896 20 H 3.392491 3.854857 2.155326 3.420514 4.938958 21 H 3.897164 3.411847 3.411845 2.171595 4.322260 16 17 18 19 20 16 C 0.000000 17 H 2.166925 0.000000 18 C 1.408265 3.413472 0.000000 19 H 3.420516 4.938961 2.178428 0.000000 20 H 1.084839 2.492898 2.178426 4.337918 0.000000 21 H 2.171591 4.322257 1.085718 2.522876 2.522864 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1333415 0.0564923 0.0559972 Leave Link 202 at Sun Jul 20 15:29:42 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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.9829132814 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 15:29:53 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= 7260 NPrTT= 42538 LenC2= 6776 LenP2D= 27996. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 15:30:20 2008, MaxMem= 1009254400 cpu: 63.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 15:30:31 2008, MaxMem= 1009254400 cpu: 0.4 (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 Sun Jul 20 15:30:43 2008, MaxMem= 1009254400 cpu: 4.0 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.81036890151 DIIS: error= 9.95D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81036890151 IErMin= 1 ErrMin= 9.95D-05 ErrMax= 9.95D-05 EMaxC= 1.00D-01 BMatC= 8.69D-07 BMatP= 8.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=3.24D-04 OVMax= 7.87D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 1.00D+00 E= -1705.81036965937 Delta-E= -0.000000757859 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.81036965937 IErMin= 2 ErrMin= 3.73D-05 ErrMax= 3.73D-05 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 8.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D+00 0.763D+00 Coeff: 0.237D+00 0.763D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.64D-06 MaxDP=2.82D-04 DE=-7.58D-07 OVMax= 1.00D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.28D-06 CP: 1.00D+00 8.41D-01 E= -1705.81036902869 Delta-E= 0.000000630671 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1705.81036965937 IErMin= 2 ErrMin= 3.73D-05 ErrMax= 5.92D-05 EMaxC= 1.00D-01 BMatC= 4.53D-07 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-01 0.589D+00 0.360D+00 Coeff: 0.518D-01 0.589D+00 0.360D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=2.08D-04 DE= 6.31D-07 OVMax= 7.00D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 9.43D-01 4.03D-01 E= -1705.81037010180 Delta-E= -0.000001073101 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.81037010180 IErMin= 4 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 5.14D-08 BMatP= 2.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-02 0.311D+00 0.238D+00 0.460D+00 Coeff: -0.939D-02 0.311D+00 0.238D+00 0.460D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=4.90D-05 DE=-1.07D-06 OVMax= 6.74D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.85D-07 CP: 1.00D+00 9.51D-01 4.55D-01 5.80D-01 E= -1705.81037015241 Delta-E= -0.000000050612 Rises=F Damp=F DIIS: error= 7.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.81037015241 IErMin= 5 ErrMin= 7.68D-06 ErrMax= 7.68D-06 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 5.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-02 0.187D+00 0.147D+00 0.309D+00 0.364D+00 Coeff: -0.666D-02 0.187D+00 0.147D+00 0.309D+00 0.364D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=1.98D-05 DE=-5.06D-08 OVMax= 2.35D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 9.54D-01 4.46D-01 5.87D-01 7.51D-01 E= -1705.81037015421 Delta-E= -0.000000001804 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.81037015421 IErMin= 6 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 7.76D-11 BMatP= 3.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.171D-01 0.184D-01 0.413D-01 0.145D+00 0.779D+00 Coeff: -0.128D-02 0.171D-01 0.184D-01 0.413D-01 0.145D+00 0.779D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.35D-08 MaxDP=2.10D-06 DE=-1.80D-09 OVMax= 6.69D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.36D-08 CP: 1.00D+00 9.55D-01 4.49D-01 5.87D-01 7.89D-01 CP: 9.23D-01 E= -1705.81037015755 Delta-E= -0.000000003343 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.81037015755 IErMin= 7 ErrMin= 3.73D-07 ErrMax= 3.73D-07 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 7.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-04-0.866D-02-0.434D-02-0.603D-02 0.451D-01 0.435D+00 Coeff-Com: 0.539D+00 Coeff: -0.168D-04-0.866D-02-0.434D-02-0.603D-02 0.451D-01 0.435D+00 Coeff: 0.539D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=8.56D-07 DE=-3.34D-09 OVMax= 1.73D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 9.55D-01 4.50D-01 5.90D-01 7.98D-01 CP: 9.71D-01 7.62D-01 E= -1705.81037015627 Delta-E= 0.000000001284 Rises=F Damp=F DIIS: error= 7.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1705.81037015755 IErMin= 8 ErrMin= 7.22D-08 ErrMax= 7.22D-08 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 1.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.598D-02-0.446D-02-0.669D-02 0.659D-02 0.124D+00 Coeff-Com: 0.261D+00 0.625D+00 Coeff: 0.121D-03-0.598D-02-0.446D-02-0.669D-02 0.659D-02 0.124D+00 Coeff: 0.261D+00 0.625D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=3.71D-07 DE= 1.28D-09 OVMax= 1.21D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.79D-09 CP: 1.00D+00 9.55D-01 4.50D-01 5.93D-01 8.07D-01 CP: 9.73D-01 7.50D-01 8.19D-01 E= -1705.81037015656 Delta-E= -0.000000000288 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1705.81037015755 IErMin= 9 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 3.35D-14 BMatP= 1.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-04-0.146D-02-0.123D-02-0.202D-02-0.341D-03 0.121D-01 Coeff-Com: 0.444D-01 0.187D+00 0.762D+00 Coeff: 0.414D-04-0.146D-02-0.123D-02-0.202D-02-0.341D-03 0.121D-01 Coeff: 0.444D-01 0.187D+00 0.762D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.67D-09 MaxDP=8.52D-08 DE=-2.88D-10 OVMax= 2.17D-07 SCF Done: E(RB+HF-LYP) = -1705.81037016 A.U. after 9 cycles Convg = 0.2668D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867315378532D+02 PE=-1.021829325479D+04 EE= 4.442768433498D+03 Leave Link 502 at Sun Jul 20 15:36:55 2008, MaxMem= 1009254400 cpu: 1436.9 (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= 7260 NPrTT= 42538 LenC2= 6776 LenP2D= 27996. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 15:37:34 2008, MaxMem= 1009254400 cpu: 108.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 15:37:45 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 Sun Jul 20 15:40:25 2008, MaxMem= 1009254400 cpu: 595.7 (Enter /share/apps//g03/l716.exe) Dipole =-7.24988048D-04-1.57393733D-04 8.01917969D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000982 0.000000454 0.000224334 2 47 -0.000000110 -0.000000101 -0.000090640 3 47 0.000133283 -0.000000633 0.000041352 4 47 -0.000133173 0.000000800 0.000041901 5 47 0.000001001 -0.000211443 0.000077681 6 47 -0.000102655 0.000111580 -0.000013975 7 47 0.000098800 0.000110914 -0.000015361 8 47 0.000102161 -0.000113141 -0.000014065 9 47 -0.000098512 -0.000110866 -0.000013928 10 47 -0.000000348 0.000212624 0.000077893 11 7 -0.000000350 0.000000087 -0.000436469 12 6 0.000155137 0.000000587 0.000143595 13 6 -0.000154128 -0.000000699 0.000142619 14 6 -0.000026048 0.000000245 -0.000091549 15 1 -0.000010820 0.000000452 -0.000010177 16 6 0.000025417 0.000000094 -0.000092434 17 1 0.000010616 -0.000000217 -0.000010096 18 6 0.000000857 -0.000000301 0.000064124 19 1 0.000009964 -0.000000238 -0.000002960 20 1 -0.000009688 -0.000001083 -0.000002507 21 1 -0.000000424 0.000000886 -0.000019339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436469 RMS 0.000097044 Leave Link 716 at Sun Jul 20 15:40:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000315191 RMS 0.000032747 Search for a local minimum. Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 Trust test= 1.40D+00 RLast= 1.59D-02 DXMaxT set to 7.26D-01 Eigenvalues --- 0.00230 0.01265 0.01338 0.01478 0.02057 Eigenvalues --- 0.02064 0.02098 0.02114 0.02141 0.02179 Eigenvalues --- 0.02211 0.02350 0.02921 0.02925 0.03479 Eigenvalues --- 0.03494 0.03605 0.03642 0.03697 0.04420 Eigenvalues --- 0.04424 0.04967 0.05444 0.05529 0.05530 Eigenvalues --- 0.05589 0.05591 0.06141 0.06350 0.07458 Eigenvalues --- 0.07462 0.09105 0.10224 0.11372 0.11377 Eigenvalues --- 0.12776 0.12937 0.16000 0.16000 0.16000 Eigenvalues --- 0.16079 0.16984 0.22000 0.22559 0.24313 Eigenvalues --- 0.25000 0.33176 0.33603 0.33909 0.33968 Eigenvalues --- 0.35353 0.41048 0.43989 0.46004 0.46081 Eigenvalues --- 0.54826 0.634831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.69070973D-06. Quartic linear search produced a step of 0.69431. Iteration 1 RMS(Cart)= 0.00058880 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.58960 0.00001 -0.00291 -0.00057 -0.00349 5.58612 R2 5.58903 0.00001 -0.00294 -0.00054 -0.00348 5.58555 R3 5.58970 0.00001 -0.00293 -0.00059 -0.00352 5.58618 R4 5.58899 0.00001 -0.00286 -0.00057 -0.00343 5.58556 R5 4.18387 0.00032 -0.00008 0.00309 0.00301 4.18688 R6 5.47292 -0.00002 0.00128 -0.00096 0.00032 5.47324 R7 5.47298 -0.00002 0.00138 -0.00098 0.00040 5.47338 R8 5.47711 0.00000 0.00168 -0.00066 0.00102 5.47813 R9 5.47710 0.00000 0.00160 -0.00065 0.00095 5.47805 R10 5.58930 0.00008 0.00073 0.00274 0.00347 5.59277 R11 5.43201 0.00001 0.00051 0.00028 0.00079 5.43280 R12 5.43181 0.00001 0.00046 0.00027 0.00073 5.43254 R13 5.58933 0.00008 0.00074 0.00274 0.00348 5.59281 R14 5.58937 0.00008 0.00075 0.00275 0.00350 5.59288 R15 5.43174 0.00001 0.00051 0.00028 0.00080 5.43253 R16 5.43206 0.00001 0.00048 0.00027 0.00075 5.43280 R17 5.58921 0.00008 0.00074 0.00274 0.00349 5.59270 R18 5.43651 0.00003 0.00071 0.00050 0.00121 5.43772 R19 5.43615 0.00003 0.00079 0.00052 0.00131 5.43746 R20 5.52891 -0.00008 -0.00380 -0.00010 -0.00391 5.52500 R21 5.53647 -0.00007 -0.00372 0.00000 -0.00371 5.53276 R22 5.53652 -0.00007 -0.00375 -0.00001 -0.00376 5.53276 R23 5.52889 -0.00008 -0.00377 -0.00010 -0.00387 5.52503 R24 5.43648 0.00003 0.00078 0.00052 0.00130 5.43778 R25 5.43618 0.00003 0.00074 0.00051 0.00126 5.43744 R26 2.58349 -0.00012 0.00034 -0.00022 0.00012 2.58361 R27 2.58349 -0.00012 0.00033 -0.00022 0.00012 2.58361 R28 2.64832 0.00007 -0.00016 0.00011 -0.00005 2.64826 R29 2.05010 0.00000 -0.00007 0.00003 -0.00004 2.05007 R30 2.64832 0.00007 -0.00016 0.00011 -0.00005 2.64826 R31 2.05010 0.00000 -0.00007 0.00003 -0.00004 2.05007 R32 2.66123 -0.00003 0.00004 -0.00003 0.00001 2.66125 R33 2.05005 -0.00001 0.00000 0.00000 0.00000 2.05005 R34 2.66123 -0.00003 0.00005 -0.00003 0.00002 2.66125 R35 2.05005 -0.00001 0.00000 0.00000 0.00000 2.05005 R36 2.05171 0.00002 -0.00008 0.00004 -0.00003 2.05168 A1 1.55079 -0.00003 -0.00031 0.00018 -0.00014 1.55065 A2 2.36624 0.00001 0.00015 -0.00009 0.00006 2.36630 A3 1.55048 -0.00003 -0.00031 0.00018 -0.00012 1.55036 A4 2.36631 0.00001 0.00016 -0.00009 0.00007 2.36637 A5 2.36616 0.00002 0.00016 -0.00008 0.00008 2.36624 A6 2.36640 0.00001 0.00015 -0.00010 0.00006 2.36645 A7 1.61082 0.00003 -0.00039 0.00124 0.00085 1.61167 A8 1.61515 0.00004 -0.00019 0.00143 0.00124 1.61639 A9 2.00405 -0.00002 -0.00002 -0.00080 -0.00083 2.00322 A10 2.00394 -0.00002 -0.00002 -0.00080 -0.00082 2.00312 A11 1.78028 -0.00001 -0.00048 -0.00017 -0.00065 1.77963 A12 1.57363 0.00001 0.00015 0.00015 0.00030 1.57393 A13 1.78045 -0.00001 -0.00048 -0.00017 -0.00066 1.77980 A14 2.00392 -0.00002 -0.00002 -0.00080 -0.00082 2.00310 A15 2.00405 -0.00002 -0.00003 -0.00080 -0.00083 2.00322 A16 1.78047 -0.00001 -0.00049 -0.00018 -0.00066 1.77981 A17 1.57364 0.00001 0.00015 0.00015 0.00030 1.57393 A18 1.78028 -0.00001 -0.00048 -0.00017 -0.00065 1.77964 A19 2.00156 -0.00003 -0.00019 -0.00095 -0.00114 2.00042 A20 2.00148 -0.00003 -0.00018 -0.00096 -0.00114 2.00034 A21 1.56795 -0.00001 -0.00015 -0.00015 -0.00030 1.56765 A22 1.77539 -0.00003 -0.00070 -0.00038 -0.00108 1.77431 A23 1.77556 -0.00003 -0.00071 -0.00039 -0.00110 1.77447 A24 2.03716 0.00002 0.00066 0.00005 0.00071 2.03787 A25 2.03927 0.00003 0.00073 0.00013 0.00087 2.04013 A26 1.79002 0.00001 0.00039 0.00031 0.00070 1.79072 A27 1.79126 0.00002 0.00047 0.00040 0.00088 1.79213 A28 1.57053 0.00000 0.00001 0.00001 0.00001 1.57054 A29 2.03742 0.00002 0.00066 0.00005 0.00070 2.03812 A30 2.03955 0.00003 0.00072 0.00012 0.00083 2.04038 A31 1.79035 0.00001 0.00037 0.00031 0.00067 1.79103 A32 1.79159 0.00002 0.00047 0.00040 0.00086 1.79245 A33 1.57106 0.00000 0.00000 0.00000 -0.00001 1.57105 A34 2.03713 0.00002 0.00066 0.00006 0.00073 2.03785 A35 2.03925 0.00003 0.00073 0.00013 0.00086 2.04011 A36 1.79002 0.00001 0.00037 0.00031 0.00069 1.79071 A37 1.57052 0.00000 0.00001 0.00001 0.00002 1.57054 A38 1.79121 0.00002 0.00049 0.00041 0.00089 1.79211 A39 2.03740 0.00002 0.00066 0.00005 0.00071 2.03811 A40 2.03954 0.00003 0.00072 0.00012 0.00084 2.04039 A41 1.79035 0.00001 0.00038 0.00031 0.00069 1.79104 A42 1.57107 0.00000 -0.00001 -0.00001 -0.00002 1.57105 A43 1.79155 0.00002 0.00048 0.00040 0.00088 1.79243 A44 2.00160 -0.00003 -0.00018 -0.00096 -0.00114 2.00046 A45 2.00149 -0.00003 -0.00019 -0.00095 -0.00115 2.00034 A46 1.56797 -0.00001 -0.00015 -0.00015 -0.00030 1.56767 A47 1.77559 -0.00003 -0.00071 -0.00039 -0.00110 1.77449 A48 1.77541 -0.00003 -0.00071 -0.00039 -0.00109 1.77432 A49 2.10400 0.00000 0.00003 -0.00005 -0.00002 2.10398 A50 2.10399 0.00000 0.00003 -0.00004 -0.00002 2.10397 A51 2.07520 0.00001 -0.00005 0.00009 0.00003 2.07524 A52 2.12937 0.00002 -0.00007 0.00001 -0.00006 2.12931 A53 2.04636 0.00000 -0.00023 0.00007 -0.00016 2.04620 A54 2.10745 -0.00003 0.00030 -0.00008 0.00022 2.10768 A55 2.12937 0.00002 -0.00007 0.00001 -0.00006 2.12931 A56 2.04636 0.00000 -0.00023 0.00007 -0.00016 2.04620 A57 2.10745 -0.00003 0.00030 -0.00008 0.00022 2.10767 A58 2.07842 -0.00002 0.00012 -0.00008 0.00005 2.07847 A59 2.08841 0.00002 -0.00005 0.00007 0.00002 2.08843 A60 2.11635 0.00000 -0.00007 0.00001 -0.00006 2.11629 A61 2.07843 -0.00002 0.00012 -0.00008 0.00005 2.07847 A62 2.08841 0.00002 -0.00004 0.00007 0.00002 2.08844 A63 2.11635 0.00001 -0.00008 0.00001 -0.00007 2.11628 A64 2.07558 0.00000 -0.00006 0.00005 -0.00001 2.07557 A65 2.10381 0.00000 0.00004 -0.00003 0.00001 2.10381 A66 2.10380 0.00000 0.00002 -0.00002 0.00000 2.10380 D1 -0.61327 -0.00001 -0.00022 -0.00029 -0.00052 -0.61378 D2 0.61452 0.00002 0.00030 0.00036 0.00066 0.61518 D3 2.52839 -0.00001 -0.00023 -0.00029 -0.00052 2.52787 D4 -2.52701 0.00002 0.00029 0.00036 0.00066 -2.52635 D5 0.61341 0.00001 0.00021 0.00028 0.00049 0.61390 D6 -0.61467 -0.00002 -0.00030 -0.00037 -0.00067 -0.61533 D7 -2.52812 0.00001 0.00020 0.00027 0.00047 -2.52764 D8 2.52699 -0.00002 -0.00031 -0.00037 -0.00068 2.52631 D9 -0.61328 -0.00001 -0.00021 -0.00027 -0.00048 -0.61377 D10 0.61446 0.00002 0.00031 0.00038 0.00069 0.61516 D11 2.52825 -0.00001 -0.00020 -0.00028 -0.00048 2.52777 D12 -2.52719 0.00002 0.00032 0.00038 0.00070 -2.52649 D13 0.61344 0.00001 0.00021 0.00028 0.00049 0.61394 D14 -0.61461 -0.00002 -0.00031 -0.00037 -0.00068 -0.61529 D15 -2.52822 0.00001 0.00022 0.00029 0.00051 -2.52770 D16 2.52692 -0.00002 -0.00030 -0.00036 -0.00066 2.52626 D17 2.35261 0.00000 -0.00023 -0.00009 -0.00032 2.35229 D18 -0.78900 0.00000 -0.00023 -0.00009 -0.00032 -0.78932 D19 0.78318 0.00000 -0.00021 -0.00007 -0.00028 0.78290 D20 -2.35842 0.00000 -0.00022 -0.00006 -0.00028 -2.35870 D21 -0.78890 0.00000 -0.00023 -0.00009 -0.00032 -0.78922 D22 2.35268 0.00000 -0.00024 -0.00008 -0.00033 2.35236 D23 -2.35832 0.00000 -0.00023 -0.00008 -0.00030 -2.35862 D24 0.78326 0.00000 -0.00023 -0.00007 -0.00031 0.78295 D25 -0.59628 0.00002 0.00054 0.00028 0.00082 -0.59546 D26 0.59610 -0.00002 -0.00051 -0.00029 -0.00080 0.59530 D27 0.59612 -0.00002 -0.00054 -0.00028 -0.00082 0.59530 D28 -0.59626 0.00002 0.00052 0.00029 0.00081 -0.59545 D29 0.59404 -0.00002 -0.00061 -0.00038 -0.00099 0.59305 D30 -0.59384 0.00002 0.00063 0.00036 0.00099 -0.59285 D31 0.59402 -0.00002 -0.00063 -0.00037 -0.00100 0.59302 D32 -0.59387 0.00002 0.00060 0.00038 0.00097 -0.59290 D33 -1.01651 0.00000 -0.00007 0.00022 0.00016 -1.01636 D34 -0.00013 0.00000 -0.00006 -0.00006 -0.00012 -0.00025 D35 0.00204 0.00001 0.00006 0.00006 0.00012 0.00216 D36 1.01842 0.00000 0.00007 -0.00022 -0.00016 1.01827 D37 1.50824 0.00000 0.00006 -0.00034 -0.00028 1.50796 D38 0.41008 -0.00002 -0.00021 -0.00043 -0.00064 0.40944 D39 0.43348 0.00001 0.00012 0.00009 0.00021 0.43369 D40 -0.66467 0.00000 -0.00015 0.00000 -0.00015 -0.66483 D41 -1.50834 0.00000 -0.00007 0.00035 0.00028 -1.50806 D42 -0.40981 0.00001 0.00019 0.00043 0.00062 -0.40919 D43 -0.43365 -0.00001 -0.00011 -0.00008 -0.00019 -0.43384 D44 0.66489 0.00000 0.00015 0.00000 0.00015 0.66504 D45 -0.00204 -0.00001 -0.00006 -0.00006 -0.00012 -0.00216 D46 -1.01845 0.00000 -0.00006 0.00022 0.00016 -1.01829 D47 1.01655 0.00000 0.00006 -0.00023 -0.00017 1.01638 D48 0.00013 0.00000 0.00006 0.00006 0.00012 0.00025 D49 1.01654 0.00000 0.00007 -0.00022 -0.00015 1.01640 D50 0.00015 0.00000 0.00006 0.00006 0.00012 0.00027 D51 -0.00204 -0.00001 -0.00006 -0.00006 -0.00012 -0.00216 D52 -1.01843 0.00000 -0.00008 0.00022 0.00014 -1.01829 D53 -1.50834 0.00000 -0.00004 0.00035 0.00030 -1.50804 D54 -0.40983 0.00001 0.00023 0.00043 0.00066 -0.40917 D55 -0.43364 -0.00001 -0.00011 -0.00008 -0.00019 -0.43383 D56 0.66487 0.00000 0.00016 0.00000 0.00016 0.66503 D57 1.50823 0.00000 0.00006 -0.00035 -0.00029 1.50793 D58 0.41009 -0.00002 -0.00022 -0.00044 -0.00066 0.40942 D59 0.43347 0.00001 0.00012 0.00008 0.00019 0.43366 D60 -0.66467 0.00000 -0.00017 -0.00001 -0.00018 -0.66485 D61 0.00204 0.00001 0.00006 0.00006 0.00012 0.00216 D62 1.01844 0.00000 0.00006 -0.00022 -0.00016 1.01828 D63 -1.01651 0.00000 -0.00007 0.00022 0.00015 -1.01636 D64 -0.00010 0.00000 -0.00007 -0.00006 -0.00013 -0.00023 D65 -1.50564 0.00000 0.00000 0.00042 0.00041 -1.50523 D66 -0.40782 0.00002 0.00031 0.00053 0.00085 -0.40697 D67 -0.43427 -0.00002 -0.00025 -0.00020 -0.00045 -0.43472 D68 0.66355 0.00000 0.00007 -0.00009 -0.00001 0.66354 D69 1.50569 0.00000 -0.00001 -0.00040 -0.00041 1.50528 D70 0.40749 -0.00002 -0.00031 -0.00051 -0.00082 0.40667 D71 0.43440 0.00002 0.00025 0.00021 0.00046 0.43486 D72 -0.66380 0.00000 -0.00005 0.00010 0.00005 -0.66375 D73 -0.00012 0.00000 -0.00001 0.00000 0.00000 -0.00012 D74 1.02141 0.00001 0.00041 -0.00001 0.00040 1.02181 D75 -1.02148 -0.00001 -0.00041 0.00001 -0.00040 -1.02188 D76 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D77 -1.02254 -0.00001 -0.00046 -0.00002 -0.00048 -1.02302 D78 0.00016 0.00000 -0.00002 -0.00001 -0.00002 0.00014 D79 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D80 1.02266 0.00001 0.00044 0.00001 0.00045 1.02311 D81 1.02266 0.00001 0.00043 0.00001 0.00043 1.02309 D82 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00013 D83 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D84 -1.02256 -0.00001 -0.00043 -0.00002 -0.00045 -1.02301 D85 -0.00014 0.00000 0.00001 0.00001 0.00002 -0.00012 D86 1.02138 0.00001 0.00043 0.00000 0.00042 1.02180 D87 -1.02147 -0.00001 -0.00042 0.00001 -0.00040 -1.02187 D88 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D89 -1.50559 0.00000 0.00000 0.00040 0.00040 -1.50519 D90 -0.43421 -0.00002 -0.00025 -0.00022 -0.00047 -0.43469 D91 -0.40779 0.00002 0.00031 0.00052 0.00084 -0.40695 D92 0.66358 0.00000 0.00006 -0.00009 -0.00003 0.66355 D93 1.50567 0.00000 0.00002 -0.00040 -0.00038 1.50529 D94 0.43434 0.00002 0.00026 0.00021 0.00047 0.43481 D95 0.40750 -0.00002 -0.00028 -0.00052 -0.00080 0.40671 D96 -0.66383 0.00000 -0.00004 0.00010 0.00005 -0.66377 D97 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D98 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D99 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 D100 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D101 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D102 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D103 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D104 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D105 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 D106 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14158 D107 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D108 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D109 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D110 3.14156 0.00000 -0.00001 0.00001 0.00000 3.14156 D111 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D112 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 D113 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 D114 3.14158 0.00000 -0.00002 0.00001 -0.00002 3.14156 D115 3.14159 0.00000 -0.00002 0.00002 0.00000 3.14159 D116 -0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00003 D117 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 D118 -3.14157 0.00000 0.00002 0.00000 0.00002 -3.14155 D119 -3.14156 0.00000 0.00002 -0.00002 0.00000 -3.14156 D120 0.00004 0.00000 0.00003 -0.00001 0.00002 0.00006 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003064 0.001800 NO RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-2.212659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 15:40:47 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000076 -0.000143 0.139862 2 47 0 -0.000641 0.000204 6.650147 3 47 0 2.088996 0.001035 4.644640 4 47 0 -2.089906 -0.000822 4.644147 5 47 0 0.000517 -2.095931 4.647689 6 47 0 1.462523 -1.463433 2.251316 7 47 0 -1.461182 -1.464405 2.251041 8 47 0 -1.462907 1.463404 2.250813 9 47 0 1.460811 1.464375 2.251238 10 47 0 -0.001431 2.096094 4.647491 11 7 0 0.000242 -0.000288 -2.075740 12 6 0 -1.177114 -0.004598 -2.770738 13 6 0 1.177704 0.003950 -2.770552 14 6 0 -1.212508 -0.004827 -4.171691 15 1 0 -2.095016 -0.007900 -2.192515 16 6 0 1.213314 0.003997 -4.171499 17 1 0 2.095518 0.007324 -2.192191 18 6 0 0.000458 -0.000468 -4.887178 19 1 0 -2.168479 -0.008339 -4.684515 20 1 0 2.169359 0.007470 -4.684185 21 1 0 0.000552 -0.000573 -5.972878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.510285 0.000000 3 Ag 4.965542 2.896315 0.000000 4 Ag 4.965542 2.896388 4.178902 0.000000 5 Ag 4.971200 2.898901 2.959564 2.959622 0.000000 6 Ag 2.956045 4.861358 2.874915 4.525994 2.877519 7 Ag 2.955744 4.861110 4.525549 2.874773 2.877379 8 Ag 2.956079 4.861411 4.526030 2.874915 4.533817 9 Ag 2.955751 4.861074 2.874779 4.525529 4.533345 10 Ag 4.971210 2.898860 2.959588 2.959527 4.192026 11 N 2.215602 8.725888 7.037500 7.037443 7.042458 12 C 3.139648 9.494060 8.102798 7.470858 7.797021 13 C 3.139639 9.494108 7.470979 8.102781 7.799075 14 C 4.478825 10.889482 9.414226 8.859393 9.144703 15 H 3.135196 9.087307 8.015779 6.836668 7.452484 16 C 4.478817 10.889524 8.859523 9.414187 9.146510 17 H 3.135187 9.087402 6.836837 8.015819 7.456317 18 C 5.027040 11.537325 9.757947 9.757857 9.762410 19 H 5.289359 11.540111 10.254721 9.328996 9.805744 20 H 5.289355 11.540192 9.329173 10.254715 9.808774 21 H 6.112740 12.623025 10.820965 10.820870 10.825293 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.923705 0.000000 8 Ag 4.138178 2.927810 0.000000 9 Ag 2.927809 4.137125 2.923719 0.000000 10 Ag 4.533767 4.533321 2.877547 2.877369 0.000000 11 N 4.796089 4.795877 4.796068 4.795961 7.042490 12 C 5.858063 5.237365 5.239531 5.859759 7.799055 13 C 5.239608 5.859709 5.858066 5.237496 7.797102 14 C 7.109032 6.591183 6.592948 7.110500 9.146505 15 H 5.875567 4.718935 4.723078 5.878643 7.456244 16 C 6.593027 7.110427 7.109017 6.591321 9.144784 17 H 4.723194 5.878640 5.875614 4.719100 7.452610 18 C 7.432092 7.431936 7.432044 7.432050 9.762453 19 H 7.962865 7.121962 7.124790 7.965256 9.808725 20 H 7.124910 7.965213 7.962870 7.122128 9.805858 21 H 8.480252 8.480114 8.480214 8.480242 10.825352 11 12 13 14 15 11 N 0.000000 12 C 1.367189 0.000000 13 C 1.367186 2.354833 0.000000 14 C 2.421527 1.401400 2.770628 0.000000 15 H 2.098523 1.084848 3.323396 2.167017 0.000000 16 C 2.421522 2.770624 1.401400 2.425839 3.855070 17 H 2.098523 3.323399 1.084848 3.855075 4.190561 18 C 2.811437 2.421985 2.421989 1.408272 3.413542 19 H 3.392509 2.155310 3.854911 1.084841 2.493083 20 H 3.392509 3.854907 2.155315 3.420501 4.938982 21 H 3.897138 3.411835 3.411832 2.171592 4.322338 16 17 18 19 20 16 C 0.000000 17 H 2.167016 0.000000 18 C 1.408273 3.413545 0.000000 19 H 3.420506 4.938987 2.178399 0.000000 20 H 1.084841 2.493088 2.178394 4.337866 0.000000 21 H 2.171584 4.322330 1.085700 2.522823 2.522799 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1333481 0.0564878 0.0559967 Leave Link 202 at Sun Jul 20 15:40:59 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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.9603346106 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 15:41:10 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= 7260 NPrTT= 42538 LenC2= 6774 LenP2D= 27992. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 15:41:36 2008, MaxMem= 1009254400 cpu: 63.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 15:41:47 2008, MaxMem= 1009254400 cpu: 0.4 (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 Sun Jul 20 15:41:59 2008, MaxMem= 1009254400 cpu: 2.2 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.81037200408 DIIS: error= 7.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81037200408 IErMin= 1 ErrMin= 7.72D-05 ErrMax= 7.72D-05 EMaxC= 1.00D-01 BMatC= 7.25D-07 BMatP= 7.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=4.76D-04 OVMax= 8.04D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 E= -1705.81037273036 Delta-E= -0.000000726281 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.81037273036 IErMin= 2 ErrMin= 3.30D-05 ErrMax= 3.30D-05 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 7.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D+00 0.750D+00 Coeff: 0.250D+00 0.750D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=8.95D-06 MaxDP=2.21D-04 DE=-7.26D-07 OVMax= 8.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.63D-06 CP: 1.00D+00 8.52D-01 E= -1705.81037220918 Delta-E= 0.000000521185 Rises=F Damp=F DIIS: error= 5.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1705.81037273036 IErMin= 2 ErrMin= 3.30D-05 ErrMax= 5.25D-05 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 1.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-01 0.592D+00 0.374D+00 Coeff: 0.340D-01 0.592D+00 0.374D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=1.82D-04 DE= 5.21D-07 OVMax= 6.29D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 9.42D-01 4.28D-01 E= -1705.81037311712 Delta-E= -0.000000907944 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.81037311712 IErMin= 4 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 3.93D-08 BMatP= 1.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.336D+00 0.243D+00 0.431D+00 Coeff: -0.103D-01 0.336D+00 0.243D+00 0.431D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=4.85D-05 DE=-9.08D-07 OVMax= 7.39D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.72D-07 CP: 1.00D+00 9.51D-01 4.86D-01 5.62D-01 E= -1705.81037315662 Delta-E= -0.000000039497 Rises=F Damp=F DIIS: error= 7.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.81037315662 IErMin= 5 ErrMin= 7.22D-06 ErrMax= 7.22D-06 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 3.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-02 0.180D+00 0.133D+00 0.284D+00 0.409D+00 Coeff: -0.724D-02 0.180D+00 0.133D+00 0.284D+00 0.409D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=1.85D-05 DE=-3.95D-08 OVMax= 3.70D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.94D-07 CP: 1.00D+00 9.56D-01 4.63D-01 5.84D-01 7.44D-01 E= -1705.81037315811 Delta-E= -0.000000001498 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.81037315811 IErMin= 6 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 2.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-02 0.395D-01 0.329D-01 0.741D-01 0.222D+00 0.634D+00 Coeff: -0.242D-02 0.395D-01 0.329D-01 0.741D-01 0.222D+00 0.634D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.45D-08 MaxDP=3.74D-06 DE=-1.50D-09 OVMax= 6.67D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.25D-08 CP: 1.00D+00 9.56D-01 4.66D-01 5.88D-01 7.63D-01 CP: 8.42D-01 E= -1705.81037315548 Delta-E= 0.000000002629 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1705.81037315811 IErMin= 7 ErrMin= 4.21D-07 ErrMax= 4.21D-07 EMaxC= 1.00D-01 BMatC= 2.90D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-04-0.900D-02-0.373D-02-0.658D-02 0.628D-01 0.374D+00 Coeff-Com: 0.583D+00 Coeff: -0.605D-04-0.900D-02-0.373D-02-0.658D-02 0.628D-01 0.374D+00 Coeff: 0.583D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=1.44D-06 DE= 2.63D-09 OVMax= 4.54D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 1.00D+00 9.56D-01 4.70D-01 5.87D-01 7.92D-01 CP: 9.15D-01 8.37D-01 E= -1705.81037315651 Delta-E= -0.000000001029 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1705.81037315811 IErMin= 8 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 2.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03-0.757D-02-0.536D-02-0.891D-02 0.109D-02 0.903D-01 Coeff-Com: 0.239D+00 0.691D+00 Coeff: 0.197D-03-0.757D-02-0.536D-02-0.891D-02 0.109D-02 0.903D-01 Coeff: 0.239D+00 0.691D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=7.30D-07 DE=-1.03D-09 OVMax= 2.22D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.16D-09 CP: 1.00D+00 9.56D-01 4.69D-01 5.92D-01 7.99D-01 CP: 9.21D-01 8.51D-01 8.32D-01 E= -1705.81037315585 Delta-E= 0.000000000661 Rises=F Damp=F DIIS: error= 1.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -1705.81037315811 IErMin= 9 ErrMin= 1.36D-08 ErrMax= 1.36D-08 EMaxC= 1.00D-01 BMatC= 5.02D-14 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-04-0.149D-02-0.119D-02-0.222D-02-0.260D-02 0.506D-02 Coeff-Com: 0.247D-01 0.183D+00 0.795D+00 Coeff: 0.532D-04-0.149D-02-0.119D-02-0.222D-02-0.260D-02 0.506D-02 Coeff: 0.247D-01 0.183D+00 0.795D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=8.87D-08 DE= 6.61D-10 OVMax= 2.79D-07 SCF Done: E(RB+HF-LYP) = -1705.81037316 A.U. after 9 cycles Convg = 0.3533D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867312194225D+02 PE=-1.021824728865D+04 EE= 4.442745361462D+03 Leave Link 502 at Sun Jul 20 15:48:18 2008, MaxMem= 1009254400 cpu: 1460.9 (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= 7260 NPrTT= 42538 LenC2= 6774 LenP2D= 27992. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 15:48:53 2008, MaxMem= 1009254400 cpu: 98.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 15:49:04 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 Sun Jul 20 15:51:44 2008, MaxMem= 1009254400 cpu: 593.3 (Enter /share/apps//g03/l716.exe) Dipole =-7.35357150D-04-1.63769501D-04 8.02712092D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000423 0.000000658 -0.000111276 2 47 -0.000001273 -0.000000905 -0.000142406 3 47 0.000063114 -0.000001180 0.000026352 4 47 -0.000061648 0.000000355 0.000027758 5 47 -0.000000034 -0.000131021 0.000056718 6 47 -0.000028061 0.000039105 0.000051970 7 47 0.000025454 0.000037308 0.000052483 8 47 0.000029075 -0.000039192 0.000052725 9 47 -0.000025710 -0.000037624 0.000051370 10 47 -0.000000975 0.000132669 0.000055630 11 7 -0.000001536 0.000000676 -0.000312897 12 6 0.000252301 0.000000439 0.000215434 13 6 -0.000249832 -0.000001603 0.000213441 14 6 -0.000041199 0.000001232 -0.000130455 15 1 -0.000032000 0.000000498 -0.000021012 16 6 0.000039611 0.000000792 -0.000132167 17 1 0.000031627 -0.000000085 -0.000020729 18 6 0.000001784 -0.000002166 0.000098627 19 1 0.000008126 -0.000000554 -0.000000929 20 1 -0.000007550 -0.000001202 0.000000028 21 1 -0.000000848 0.000001799 -0.000030667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312897 RMS 0.000086381 Leave Link 716 at Sun Jul 20 15:51:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000188062 RMS 0.000028631 Search for a local minimum. Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 Trust test= 1.36D+00 RLast= 1.50D-02 DXMaxT set to 7.26D-01 Eigenvalues --- 0.00230 0.00981 0.01338 0.01519 0.02057 Eigenvalues --- 0.02064 0.02098 0.02114 0.02141 0.02179 Eigenvalues --- 0.02211 0.02350 0.02920 0.02925 0.03479 Eigenvalues --- 0.03493 0.03606 0.03641 0.03697 0.04157 Eigenvalues --- 0.04419 0.04423 0.05434 0.05529 0.05530 Eigenvalues --- 0.05588 0.05591 0.06141 0.06350 0.07458 Eigenvalues --- 0.07462 0.07823 0.10597 0.11371 0.11377 Eigenvalues --- 0.12780 0.12937 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.17100 0.22000 0.22586 0.24319 Eigenvalues --- 0.25000 0.33176 0.33606 0.33915 0.33968 Eigenvalues --- 0.35370 0.41048 0.44038 0.46004 0.46116 Eigenvalues --- 0.54826 0.639151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22011959D-06. Quartic linear search produced a step of 0.53787. Iteration 1 RMS(Cart)= 0.00052073 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.58612 0.00006 -0.00188 0.00080 -0.00107 5.58504 R2 5.58555 0.00006 -0.00187 0.00084 -0.00104 5.58451 R3 5.58618 0.00006 -0.00189 0.00080 -0.00109 5.58509 R4 5.58556 0.00006 -0.00185 0.00080 -0.00105 5.58451 R5 4.18688 0.00012 0.00162 0.00120 0.00282 4.18970 R6 5.47324 -0.00004 0.00017 -0.00113 -0.00096 5.47228 R7 5.47338 -0.00005 0.00021 -0.00118 -0.00097 5.47241 R8 5.47813 -0.00002 0.00055 -0.00096 -0.00041 5.47772 R9 5.47805 -0.00002 0.00051 -0.00093 -0.00042 5.47763 R10 5.59277 0.00005 0.00186 0.00158 0.00345 5.59621 R11 5.43280 0.00000 0.00043 -0.00010 0.00032 5.43312 R12 5.43254 0.00000 0.00039 -0.00010 0.00030 5.43284 R13 5.59281 0.00005 0.00187 0.00159 0.00346 5.59627 R14 5.59288 0.00005 0.00188 0.00159 0.00347 5.59635 R15 5.43253 0.00000 0.00043 -0.00010 0.00032 5.43286 R16 5.43280 0.00000 0.00040 -0.00010 0.00030 5.43310 R17 5.59270 0.00005 0.00188 0.00158 0.00346 5.59615 R18 5.43772 0.00001 0.00065 0.00004 0.00069 5.43842 R19 5.43746 0.00001 0.00071 0.00003 0.00074 5.43820 R20 5.52500 -0.00004 -0.00210 0.00073 -0.00137 5.52363 R21 5.53276 -0.00003 -0.00200 0.00077 -0.00123 5.53153 R22 5.53276 -0.00003 -0.00202 0.00077 -0.00126 5.53150 R23 5.52503 -0.00004 -0.00208 0.00073 -0.00135 5.52367 R24 5.43778 0.00001 0.00070 0.00003 0.00073 5.43850 R25 5.43744 0.00001 0.00068 0.00004 0.00072 5.43816 R26 2.58361 -0.00019 0.00006 -0.00029 -0.00023 2.58339 R27 2.58361 -0.00019 0.00006 -0.00029 -0.00023 2.58338 R28 2.64826 0.00010 -0.00003 0.00017 0.00014 2.64840 R29 2.05007 0.00002 -0.00002 0.00003 0.00001 2.05007 R30 2.64826 0.00010 -0.00003 0.00017 0.00014 2.64840 R31 2.05007 0.00002 -0.00002 0.00003 0.00001 2.05008 R32 2.66125 -0.00004 0.00001 -0.00004 -0.00003 2.66122 R33 2.05005 -0.00001 0.00000 -0.00002 -0.00002 2.05004 R34 2.66125 -0.00004 0.00001 -0.00004 -0.00003 2.66122 R35 2.05005 -0.00001 0.00000 -0.00002 -0.00002 2.05004 R36 2.05168 0.00003 -0.00002 0.00006 0.00004 2.05172 A1 1.55065 -0.00003 -0.00007 -0.00002 -0.00009 1.55055 A2 2.36630 0.00002 0.00003 0.00001 0.00004 2.36633 A3 1.55036 -0.00003 -0.00007 -0.00002 -0.00008 1.55027 A4 2.36637 0.00002 0.00004 0.00001 0.00005 2.36642 A5 2.36624 0.00002 0.00004 0.00001 0.00006 2.36630 A6 2.36645 0.00002 0.00003 0.00001 0.00004 2.36649 A7 1.61167 0.00003 0.00046 0.00093 0.00139 1.61306 A8 1.61639 0.00004 0.00067 0.00105 0.00172 1.61811 A9 2.00322 -0.00002 -0.00044 -0.00054 -0.00098 2.00224 A10 2.00312 -0.00002 -0.00044 -0.00053 -0.00098 2.00214 A11 1.77963 0.00000 -0.00035 0.00002 -0.00033 1.77930 A12 1.57393 0.00001 0.00016 0.00009 0.00026 1.57419 A13 1.77980 0.00000 -0.00035 0.00001 -0.00034 1.77946 A14 2.00310 -0.00002 -0.00044 -0.00053 -0.00097 2.00213 A15 2.00322 -0.00002 -0.00045 -0.00053 -0.00098 2.00224 A16 1.77981 0.00000 -0.00036 0.00001 -0.00034 1.77947 A17 1.57393 0.00001 0.00016 0.00009 0.00025 1.57418 A18 1.77964 0.00000 -0.00035 0.00002 -0.00033 1.77931 A19 2.00042 -0.00003 -0.00061 -0.00063 -0.00124 1.99918 A20 2.00034 -0.00003 -0.00061 -0.00063 -0.00125 1.99909 A21 1.56765 -0.00001 -0.00016 -0.00009 -0.00025 1.56739 A22 1.77431 -0.00002 -0.00058 -0.00011 -0.00069 1.77362 A23 1.77447 -0.00002 -0.00059 -0.00011 -0.00070 1.77376 A24 2.03787 0.00002 0.00038 -0.00004 0.00034 2.03821 A25 2.04013 0.00002 0.00047 0.00000 0.00047 2.04060 A26 1.79072 0.00001 0.00038 0.00011 0.00049 1.79121 A27 1.79213 0.00001 0.00047 0.00017 0.00064 1.79278 A28 1.57054 0.00000 0.00001 0.00000 0.00001 1.57056 A29 2.03812 0.00002 0.00038 -0.00004 0.00033 2.03845 A30 2.04038 0.00002 0.00045 0.00000 0.00044 2.04082 A31 1.79103 0.00001 0.00036 0.00011 0.00047 1.79150 A32 1.79245 0.00001 0.00046 0.00017 0.00064 1.79309 A33 1.57105 0.00000 0.00000 0.00000 -0.00001 1.57104 A34 2.03785 0.00002 0.00039 -0.00003 0.00036 2.03821 A35 2.04011 0.00002 0.00046 0.00000 0.00046 2.04057 A36 1.79071 0.00001 0.00037 0.00012 0.00048 1.79119 A37 1.57054 0.00000 0.00001 0.00001 0.00001 1.57055 A38 1.79211 0.00001 0.00048 0.00017 0.00065 1.79276 A39 2.03811 0.00002 0.00038 -0.00004 0.00034 2.03846 A40 2.04039 0.00002 0.00045 0.00000 0.00045 2.04084 A41 1.79104 0.00001 0.00037 0.00011 0.00048 1.79152 A42 1.57105 0.00000 -0.00001 0.00000 -0.00002 1.57103 A43 1.79243 0.00001 0.00047 0.00017 0.00064 1.79307 A44 2.00046 -0.00003 -0.00062 -0.00064 -0.00125 1.99921 A45 2.00034 -0.00003 -0.00062 -0.00063 -0.00125 1.99909 A46 1.56767 -0.00001 -0.00016 -0.00009 -0.00025 1.56742 A47 1.77449 -0.00002 -0.00059 -0.00011 -0.00071 1.77378 A48 1.77432 -0.00002 -0.00059 -0.00011 -0.00070 1.77362 A49 2.10398 -0.00001 -0.00001 -0.00003 -0.00004 2.10394 A50 2.10397 -0.00001 -0.00001 -0.00003 -0.00003 2.10394 A51 2.07524 0.00001 0.00002 0.00005 0.00007 2.07531 A52 2.12931 0.00003 -0.00003 0.00005 0.00002 2.12933 A53 2.04620 0.00002 -0.00009 0.00018 0.00009 2.04629 A54 2.10768 -0.00005 0.00012 -0.00023 -0.00011 2.10756 A55 2.12931 0.00004 -0.00003 0.00005 0.00002 2.12933 A56 2.04620 0.00002 -0.00009 0.00018 0.00009 2.04629 A57 2.10767 -0.00005 0.00012 -0.00023 -0.00011 2.10756 A58 2.07847 -0.00004 0.00002 -0.00010 -0.00008 2.07839 A59 2.08843 0.00002 0.00001 0.00006 0.00007 2.08850 A60 2.11629 0.00001 -0.00003 0.00004 0.00001 2.11630 A61 2.07847 -0.00004 0.00002 -0.00011 -0.00008 2.07839 A62 2.08844 0.00002 0.00001 0.00006 0.00007 2.08851 A63 2.11628 0.00002 -0.00004 0.00005 0.00001 2.11629 A64 2.07557 -0.00001 0.00000 0.00005 0.00005 2.07562 A65 2.10381 0.00000 0.00000 -0.00003 -0.00003 2.10379 A66 2.10380 0.00000 0.00000 -0.00002 -0.00002 2.10378 D1 -0.61378 -0.00001 -0.00028 -0.00017 -0.00045 -0.61424 D2 0.61518 0.00002 0.00035 0.00022 0.00058 0.61576 D3 2.52787 -0.00001 -0.00028 -0.00017 -0.00045 2.52742 D4 -2.52635 0.00002 0.00035 0.00022 0.00058 -2.52578 D5 0.61390 0.00001 0.00026 0.00017 0.00043 0.61434 D6 -0.61533 -0.00002 -0.00036 -0.00022 -0.00058 -0.61592 D7 -2.52764 0.00001 0.00025 0.00016 0.00042 -2.52722 D8 2.52631 -0.00002 -0.00037 -0.00023 -0.00060 2.52571 D9 -0.61377 -0.00001 -0.00026 -0.00016 -0.00043 -0.61419 D10 0.61516 0.00002 0.00037 0.00023 0.00061 0.61576 D11 2.52777 -0.00001 -0.00026 -0.00017 -0.00043 2.52734 D12 -2.52649 0.00002 0.00037 0.00023 0.00061 -2.52589 D13 0.61394 0.00001 0.00027 0.00017 0.00043 0.61437 D14 -0.61529 -0.00002 -0.00037 -0.00023 -0.00059 -0.61588 D15 -2.52770 0.00001 0.00028 0.00017 0.00045 -2.52725 D16 2.52626 -0.00002 -0.00036 -0.00022 -0.00058 2.52568 D17 2.35229 0.00000 -0.00017 0.00005 -0.00012 2.35217 D18 -0.78932 0.00000 -0.00017 0.00005 -0.00012 -0.78944 D19 0.78290 0.00000 -0.00015 0.00006 -0.00009 0.78281 D20 -2.35870 0.00000 -0.00015 0.00007 -0.00009 -2.35879 D21 -0.78922 0.00000 -0.00017 0.00005 -0.00012 -0.78934 D22 2.35236 0.00000 -0.00018 0.00006 -0.00012 2.35224 D23 -2.35862 0.00000 -0.00016 0.00005 -0.00011 -2.35874 D24 0.78295 0.00000 -0.00017 0.00006 -0.00011 0.78285 D25 -0.59546 0.00001 0.00044 0.00006 0.00050 -0.59496 D26 0.59530 -0.00001 -0.00043 -0.00006 -0.00049 0.59481 D27 0.59530 -0.00001 -0.00044 -0.00005 -0.00049 0.59481 D28 -0.59545 0.00001 0.00044 0.00007 0.00050 -0.59495 D29 0.59305 -0.00001 -0.00053 -0.00012 -0.00065 0.59240 D30 -0.59285 0.00001 0.00053 0.00010 0.00063 -0.59222 D31 0.59302 -0.00001 -0.00054 -0.00011 -0.00064 0.59238 D32 -0.59290 0.00001 0.00052 0.00012 0.00064 -0.59226 D33 -1.01636 0.00000 0.00008 0.00017 0.00025 -1.01611 D34 -0.00025 0.00000 -0.00007 -0.00004 -0.00011 -0.00036 D35 0.00216 0.00000 0.00007 0.00003 0.00010 0.00226 D36 1.01827 0.00000 -0.00008 -0.00018 -0.00026 1.01800 D37 1.50796 0.00000 -0.00015 -0.00018 -0.00032 1.50764 D38 0.40944 -0.00001 -0.00035 -0.00024 -0.00059 0.40885 D39 0.43369 0.00001 0.00011 0.00009 0.00020 0.43390 D40 -0.66483 0.00000 -0.00008 0.00002 -0.00006 -0.66489 D41 -1.50806 0.00000 0.00015 0.00018 0.00033 -1.50773 D42 -0.40919 0.00001 0.00033 0.00024 0.00057 -0.40861 D43 -0.43384 -0.00001 -0.00010 -0.00008 -0.00019 -0.43402 D44 0.66504 0.00000 0.00008 -0.00003 0.00005 0.66510 D45 -0.00216 0.00000 -0.00007 -0.00003 -0.00010 -0.00226 D46 -1.01829 0.00000 0.00009 0.00018 0.00026 -1.01803 D47 1.01638 0.00000 -0.00009 -0.00016 -0.00025 1.01612 D48 0.00025 0.00000 0.00006 0.00004 0.00010 0.00035 D49 1.01640 0.00000 -0.00008 -0.00017 -0.00025 1.01615 D50 0.00027 0.00000 0.00006 0.00004 0.00010 0.00037 D51 -0.00216 0.00000 -0.00007 -0.00003 -0.00010 -0.00226 D52 -1.01829 0.00000 0.00008 0.00018 0.00025 -1.01803 D53 -1.50804 0.00000 0.00016 0.00017 0.00034 -1.50770 D54 -0.40917 0.00001 0.00035 0.00023 0.00058 -0.40859 D55 -0.43383 -0.00001 -0.00010 -0.00008 -0.00018 -0.43401 D56 0.66503 0.00000 0.00009 -0.00003 0.00006 0.66509 D57 1.50793 0.00000 -0.00016 -0.00018 -0.00034 1.50759 D58 0.40942 -0.00001 -0.00036 -0.00024 -0.00060 0.40883 D59 0.43366 0.00001 0.00010 0.00008 0.00019 0.43385 D60 -0.66485 0.00000 -0.00009 0.00002 -0.00007 -0.66492 D61 0.00216 0.00000 0.00007 0.00003 0.00010 0.00226 D62 1.01828 0.00000 -0.00009 -0.00018 -0.00027 1.01802 D63 -1.01636 0.00000 0.00008 0.00017 0.00025 -1.01611 D64 -0.00023 0.00000 -0.00007 -0.00004 -0.00011 -0.00035 D65 -1.50523 0.00000 0.00022 0.00022 0.00044 -1.50479 D66 -0.40697 0.00002 0.00045 0.00030 0.00075 -0.40622 D67 -0.43472 -0.00002 -0.00024 -0.00017 -0.00041 -0.43513 D68 0.66354 0.00000 -0.00001 -0.00009 -0.00010 0.66344 D69 1.50528 0.00000 -0.00022 -0.00020 -0.00042 1.50486 D70 0.40667 -0.00002 -0.00044 -0.00028 -0.00072 0.40595 D71 0.43486 0.00002 0.00025 0.00017 0.00042 0.43528 D72 -0.66375 0.00000 0.00003 0.00010 0.00012 -0.66363 D73 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D74 1.02181 0.00000 0.00021 -0.00011 0.00011 1.02191 D75 -1.02188 0.00000 -0.00021 0.00011 -0.00010 -1.02198 D76 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D77 -1.02302 0.00000 -0.00026 0.00010 -0.00016 -1.02318 D78 0.00014 0.00000 -0.00001 0.00000 -0.00002 0.00012 D79 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D80 1.02311 0.00000 0.00024 -0.00010 0.00014 1.02324 D81 1.02309 0.00000 0.00023 -0.00010 0.00013 1.02322 D82 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00012 D83 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D84 -1.02301 0.00000 -0.00024 0.00010 -0.00015 -1.02315 D85 -0.00012 0.00000 0.00001 0.00000 0.00001 -0.00011 D86 1.02180 0.00000 0.00023 -0.00011 0.00012 1.02192 D87 -1.02187 0.00000 -0.00022 0.00011 -0.00010 -1.02198 D88 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D89 -1.50519 0.00000 0.00021 0.00020 0.00041 -1.50477 D90 -0.43469 -0.00002 -0.00026 -0.00018 -0.00043 -0.43512 D91 -0.40695 0.00002 0.00045 0.00029 0.00074 -0.40621 D92 0.66355 0.00000 -0.00002 -0.00009 -0.00011 0.66344 D93 1.50529 0.00000 -0.00020 -0.00021 -0.00042 1.50488 D94 0.43481 0.00002 0.00025 0.00018 0.00043 0.43524 D95 0.40671 -0.00002 -0.00043 -0.00029 -0.00072 0.40599 D96 -0.66377 0.00000 0.00003 0.00009 0.00012 -0.66365 D97 -3.14159 0.00000 0.00000 -0.00001 0.00000 -3.14159 D98 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D99 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D100 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D101 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D102 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D103 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D104 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D105 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D106 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D107 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D108 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D109 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D110 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D111 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D112 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 D113 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 D114 3.14156 0.00000 -0.00001 0.00002 0.00002 3.14158 D115 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D116 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14155 0.00000 0.00001 -0.00003 -0.00002 -3.14157 D119 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D120 0.00006 0.00000 0.00001 -0.00003 -0.00002 0.00004 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002959 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-1.028876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 15:52:07 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000057 -0.000140 0.140814 2 47 0 -0.000622 0.000213 6.649014 3 47 0 2.090029 0.000948 4.645301 4 47 0 -2.090926 -0.000727 4.644838 5 47 0 0.000442 -2.097488 4.648512 6 47 0 1.462071 -1.463173 2.251950 7 47 0 -1.460908 -1.464024 2.251692 8 47 0 -1.462487 1.463120 2.251459 9 47 0 1.460515 1.463984 2.251875 10 47 0 -0.001333 2.097660 4.648308 11 7 0 0.000235 -0.000287 -2.076279 12 6 0 -1.177038 -0.004677 -2.771179 13 6 0 1.177622 0.004023 -2.770983 14 6 0 -1.212508 -0.004904 -4.172202 15 1 0 -2.094979 -0.008035 -2.193010 16 6 0 1.213322 0.004073 -4.172000 17 1 0 2.095469 0.007457 -2.192665 18 6 0 0.000466 -0.000468 -4.887648 19 1 0 -2.168461 -0.008479 -4.685040 20 1 0 2.169356 0.007604 -4.684686 21 1 0 0.000563 -0.000554 -5.973369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.508200 0.000000 3 Ag 4.965722 2.895806 0.000000 4 Ag 4.965727 2.895875 4.180955 0.000000 5 Ag 4.971741 2.898682 2.961388 2.961459 0.000000 6 Ag 2.955477 4.859542 2.875085 4.526417 2.877886 7 Ag 2.955195 4.859307 4.525998 2.874945 2.877770 8 Ag 2.955501 4.859592 4.526455 2.875073 4.534749 9 Ag 2.955195 4.859257 2.874935 4.525967 4.534288 10 Ag 4.971747 2.898640 2.961420 2.961357 4.195148 11 N 2.217093 8.725294 7.038955 7.038918 7.044222 12 C 3.140904 9.493367 8.104193 7.472116 7.798598 13 C 3.140898 9.493399 7.472199 8.104186 7.800705 14 C 4.480228 10.888867 9.415687 8.860691 9.146319 15 H 3.136236 9.086683 8.017286 6.837854 7.454061 16 C 4.480223 10.888895 8.860780 9.415663 9.148173 17 H 3.136230 9.086746 6.837972 8.017320 7.457991 18 C 5.028462 11.536662 9.759272 9.759211 9.764007 19 H 5.290690 11.539514 10.256222 9.330203 9.807307 20 H 5.290688 11.539568 9.330327 10.256222 9.810412 21 H 6.114183 12.622383 10.822293 10.822229 10.826887 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.922979 0.000000 8 Ag 4.137177 2.927145 0.000000 9 Ag 2.927158 4.136175 2.923002 0.000000 10 Ag 4.534712 4.534283 2.877933 2.877748 0.000000 11 N 4.796933 4.796749 4.796919 4.796815 7.044250 12 C 5.858663 5.238274 5.240496 5.860438 7.800698 13 C 5.240556 5.860398 5.858674 5.238379 7.798662 14 C 7.109828 6.592204 6.594013 7.111361 9.148176 15 H 5.876028 4.719887 4.724156 5.879234 7.457945 16 C 6.594074 7.111303 7.109824 6.592315 9.146383 17 H 4.724251 5.879233 5.876074 4.720019 7.454156 18 C 7.433011 7.432885 7.432978 7.432977 9.764046 19 H 7.963587 7.123026 7.125940 7.966078 9.810384 20 H 7.126034 7.966044 7.963600 7.123159 9.807396 21 H 8.481222 8.481112 8.481194 8.481213 10.826935 11 12 13 14 15 11 N 0.000000 12 C 1.367069 0.000000 13 C 1.367067 2.354676 0.000000 14 C 2.421500 1.401472 2.770598 0.000000 15 H 2.098478 1.084853 3.323269 2.167018 0.000000 16 C 2.421497 2.770596 1.401472 2.425847 3.855049 17 H 2.098478 3.323271 1.084853 3.855053 4.190477 18 C 2.811369 2.421978 2.421980 1.408257 3.413506 19 H 3.392483 2.155411 3.854872 1.084832 2.493112 20 H 3.392482 3.854869 2.155414 3.420497 4.938952 21 H 3.897090 3.411859 3.411857 2.171580 4.322321 16 17 18 19 20 16 C 0.000000 17 H 2.167017 0.000000 18 C 1.408258 3.413507 0.000000 19 H 3.420500 4.938955 2.178384 0.000000 20 H 1.084832 2.493116 2.178380 4.337847 0.000000 21 H 2.171575 4.322316 1.085721 2.522799 2.522783 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1332971 0.0564834 0.0559956 Leave Link 202 at Sun Jul 20 15:52:18 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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.7407953509 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 15:52:29 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= 7260 NPrTT= 42538 LenC2= 6774 LenP2D= 27993. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 15:52:56 2008, MaxMem= 1009254400 cpu: 64.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 15:53:07 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 Sun Jul 20 15:53:20 2008, MaxMem= 1009254400 cpu: 7.2 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.81037397899 DIIS: error= 3.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81037397899 IErMin= 1 ErrMin= 3.84D-05 ErrMax= 3.84D-05 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=4.11D-04 OVMax= 4.52D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 E= -1705.81037444842 Delta-E= -0.000000469433 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.81037444842 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 5.22D-08 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D+00 0.825D+00 Coeff: 0.175D+00 0.825D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=1.14D-04 DE=-4.69D-07 OVMax= 4.08D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.81D-06 CP: 1.00D+00 9.29D-01 E= -1705.81037428102 Delta-E= 0.000000167403 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1705.81037444842 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 5.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.635D-02 0.619D+00 0.375D+00 Coeff: 0.635D-02 0.619D+00 0.375D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=9.37D-05 DE= 1.67D-07 OVMax= 3.54D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 9.83D-01 4.28D-01 E= -1705.81037453343 Delta-E= -0.000000252408 Rises=F Damp=F DIIS: error= 7.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.81037453343 IErMin= 4 ErrMin= 7.35D-06 ErrMax= 7.35D-06 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 5.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.361D+00 0.257D+00 0.395D+00 Coeff: -0.122D-01 0.361D+00 0.257D+00 0.395D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.59D-07 MaxDP=2.35D-05 DE=-2.52D-07 OVMax= 6.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 1.00D+00 9.92D-01 4.84D-01 5.02D-01 E= -1705.81037455120 Delta-E= -0.000000017775 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.81037455120 IErMin= 5 ErrMin= 3.22D-06 ErrMax= 3.22D-06 EMaxC= 1.00D-01 BMatC= 6.76D-10 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-02 0.164D+00 0.124D+00 0.237D+00 0.482D+00 Coeff: -0.764D-02 0.164D+00 0.124D+00 0.237D+00 0.482D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=9.27D-06 DE=-1.78D-08 OVMax= 1.64D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 9.95D-01 4.66D-01 5.20D-01 8.94D-01 E= -1705.81037455029 Delta-E= 0.000000000915 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1705.81037455120 IErMin= 6 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 9.23D-11 BMatP= 6.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.386D-01 0.340D-01 0.719D-01 0.298D+00 0.560D+00 Coeff: -0.274D-02 0.386D-01 0.340D-01 0.719D-01 0.298D+00 0.560D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.51D-08 MaxDP=3.49D-06 DE= 9.15D-10 OVMax= 4.62D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.53D-08 CP: 1.00D+00 9.95D-01 4.71D-01 5.30D-01 8.66D-01 CP: 8.33D-01 E= -1705.81037455050 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1705.81037455120 IErMin= 7 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 9.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-03-0.838D-02-0.249D-02-0.180D-02 0.963D-01 0.352D+00 Coeff-Com: 0.565D+00 Coeff: -0.151D-03-0.838D-02-0.249D-02-0.180D-02 0.963D-01 0.352D+00 Coeff: 0.565D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=8.34D-07 DE=-2.16D-10 OVMax= 2.92D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 9.95D-01 4.75D-01 5.28D-01 9.02D-01 CP: 8.62D-01 8.69D-01 E= -1705.81037454960 Delta-E= 0.000000000907 Rises=F Damp=F DIIS: error= 7.56D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -1705.81037455120 IErMin= 8 ErrMin= 7.56D-08 ErrMax= 7.56D-08 EMaxC= 1.00D-01 BMatC= 6.81D-13 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.728D-02-0.521D-02-0.732D-02-0.263D-02 0.699D-01 Coeff-Com: 0.198D+00 0.754D+00 Coeff: 0.224D-03-0.728D-02-0.521D-02-0.732D-02-0.263D-02 0.699D-01 Coeff: 0.198D+00 0.754D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=5.16D-07 DE= 9.07D-10 OVMax= 1.66D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.16D-09 CP: 1.00D+00 9.95D-01 4.74D-01 5.32D-01 9.10D-01 CP: 8.82D-01 8.79D-01 8.71D-01 E= -1705.81037455029 Delta-E= -0.000000000690 Rises=F Damp=F DIIS: error= 1.70D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 5 EnMin= -1705.81037455120 IErMin= 9 ErrMin= 1.70D-08 ErrMax= 1.70D-08 EMaxC= 1.00D-01 BMatC= 3.33D-14 BMatP= 6.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.608D-04-0.138D-02-0.107D-02-0.214D-02-0.420D-02 0.295D-02 Coeff-Com: 0.180D-01 0.207D+00 0.781D+00 Coeff: 0.608D-04-0.138D-02-0.107D-02-0.214D-02-0.420D-02 0.295D-02 Coeff: 0.180D-01 0.207D+00 0.781D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.73D-09 MaxDP=8.03D-08 DE=-6.90D-10 OVMax= 2.90D-07 SCF Done: E(RB+HF-LYP) = -1705.81037455 A.U. after 9 cycles Convg = 0.2733D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867313986834D+02 PE=-1.021781026394D+04 EE= 4.442527695352D+03 Leave Link 502 at Sun Jul 20 15:59:36 2008, MaxMem= 1009254400 cpu: 1445.5 (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= 7260 NPrTT= 42538 LenC2= 6774 LenP2D= 27993. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 16:00:11 2008, MaxMem= 1009254400 cpu: 97.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 16:00:22 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 Sun Jul 20 16:03:03 2008, MaxMem= 1009254400 cpu: 598.0 (Enter /share/apps//g03/l716.exe) Dipole =-7.39064068D-04-1.62325895D-04 8.03241327D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000360 0.000000515 -0.000326425 2 47 -0.000001308 -0.000000959 -0.000118113 3 47 0.000012342 -0.000001388 0.000005906 4 47 -0.000010746 0.000000138 0.000007267 5 47 -0.000000500 -0.000071608 0.000031265 6 47 -0.000008971 0.000020542 0.000078701 7 47 0.000007014 0.000018398 0.000079613 8 47 0.000010545 -0.000019921 0.000079706 9 47 -0.000007319 -0.000018708 0.000077868 10 47 -0.000001121 0.000073175 0.000029927 11 7 -0.000001044 0.000000026 -0.000070160 12 6 0.000155170 0.000001076 0.000129855 13 6 -0.000153288 -0.000001181 0.000128398 14 6 -0.000024325 0.000000293 -0.000072143 15 1 -0.000025795 0.000000317 -0.000015910 16 6 0.000023074 0.000000186 -0.000073303 17 1 0.000025548 -0.000000091 -0.000015663 18 6 0.000001271 -0.000000483 0.000057196 19 1 0.000001366 -0.000000297 0.000001492 20 1 -0.000000956 -0.000000902 0.000002180 21 1 -0.000000594 0.000000872 -0.000017654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326425 RMS 0.000064603 Leave Link 716 at Sun Jul 20 16:03:14 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112968 RMS 0.000019995 Search for a local minimum. Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 Trust test= 1.36D+00 RLast= 1.03D-02 DXMaxT set to 7.26D-01 Eigenvalues --- 0.00230 0.00850 0.01338 0.01465 0.02057 Eigenvalues --- 0.02064 0.02098 0.02114 0.02141 0.02179 Eigenvalues --- 0.02211 0.02350 0.02920 0.02925 0.03444 Eigenvalues --- 0.03479 0.03493 0.03625 0.03642 0.03697 Eigenvalues --- 0.04418 0.04422 0.05468 0.05529 0.05531 Eigenvalues --- 0.05588 0.05590 0.06142 0.06350 0.06910 Eigenvalues --- 0.07457 0.07462 0.11371 0.11377 0.12602 Eigenvalues --- 0.12937 0.13622 0.16000 0.16000 0.16000 Eigenvalues --- 0.16061 0.17065 0.22000 0.22482 0.24351 Eigenvalues --- 0.25000 0.33176 0.33607 0.33894 0.33968 Eigenvalues --- 0.35395 0.41048 0.43970 0.46001 0.46006 Eigenvalues --- 0.54826 0.608371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.41099209D-07. Quartic linear search produced a step of 0.56150. Iteration 1 RMS(Cart)= 0.00041606 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.58504 0.00007 -0.00060 0.00092 0.00032 5.58536 R2 5.58451 0.00008 -0.00058 0.00094 0.00036 5.58487 R3 5.58509 0.00007 -0.00061 0.00092 0.00031 5.58539 R4 5.58451 0.00007 -0.00059 0.00093 0.00034 5.58485 R5 4.18970 -0.00005 0.00158 -0.00036 0.00123 4.19092 R6 5.47228 -0.00004 -0.00054 -0.00047 -0.00101 5.47127 R7 5.47241 -0.00004 -0.00054 -0.00050 -0.00104 5.47137 R8 5.47772 -0.00002 -0.00023 -0.00028 -0.00051 5.47720 R9 5.47763 -0.00002 -0.00023 -0.00026 -0.00050 5.47714 R10 5.59621 0.00003 0.00193 0.00043 0.00237 5.59858 R11 5.43312 -0.00001 0.00018 -0.00017 0.00001 5.43313 R12 5.43284 -0.00001 0.00017 -0.00016 0.00000 5.43284 R13 5.59627 0.00003 0.00194 0.00044 0.00238 5.59866 R14 5.59635 0.00003 0.00195 0.00043 0.00238 5.59873 R15 5.43286 -0.00001 0.00018 -0.00017 0.00001 5.43287 R16 5.43310 -0.00001 0.00017 -0.00016 0.00000 5.43311 R17 5.59615 0.00003 0.00194 0.00043 0.00237 5.59853 R18 5.43842 0.00000 0.00039 -0.00004 0.00035 5.43877 R19 5.43820 0.00000 0.00042 -0.00004 0.00037 5.43857 R20 5.52363 -0.00003 -0.00077 -0.00015 -0.00092 5.52271 R21 5.53153 -0.00002 -0.00069 -0.00015 -0.00084 5.53068 R22 5.53150 -0.00002 -0.00071 -0.00015 -0.00086 5.53065 R23 5.52367 -0.00003 -0.00076 -0.00015 -0.00091 5.52276 R24 5.43850 0.00000 0.00041 -0.00005 0.00036 5.43886 R25 5.43816 0.00000 0.00040 -0.00004 0.00037 5.43852 R26 2.58339 -0.00011 -0.00013 -0.00011 -0.00024 2.58315 R27 2.58338 -0.00011 -0.00013 -0.00011 -0.00023 2.58315 R28 2.64840 0.00005 0.00008 0.00005 0.00013 2.64852 R29 2.05007 0.00001 0.00001 0.00002 0.00002 2.05010 R30 2.64840 0.00005 0.00008 0.00005 0.00013 2.64852 R31 2.05008 0.00001 0.00001 0.00002 0.00002 2.05010 R32 2.66122 -0.00002 -0.00002 -0.00001 -0.00002 2.66120 R33 2.05004 0.00000 -0.00001 0.00000 -0.00001 2.05002 R34 2.66122 -0.00002 -0.00002 -0.00001 -0.00003 2.66120 R35 2.05004 0.00000 -0.00001 0.00000 -0.00001 2.05002 R36 2.05172 0.00002 0.00002 0.00002 0.00004 2.05176 A1 1.55055 -0.00003 -0.00005 -0.00038 -0.00043 1.55012 A2 2.36633 0.00002 0.00002 0.00019 0.00021 2.36654 A3 1.55027 -0.00003 -0.00005 -0.00038 -0.00042 1.54985 A4 2.36642 0.00002 0.00003 0.00019 0.00022 2.36664 A5 2.36630 0.00002 0.00003 0.00019 0.00023 2.36652 A6 2.36649 0.00002 0.00002 0.00019 0.00021 2.36670 A7 1.61306 0.00002 0.00078 0.00026 0.00104 1.61410 A8 1.61811 0.00003 0.00096 0.00036 0.00132 1.61943 A9 2.00224 -0.00001 -0.00055 -0.00015 -0.00071 2.00154 A10 2.00214 -0.00001 -0.00055 -0.00015 -0.00070 2.00144 A11 1.77930 0.00000 -0.00019 0.00000 -0.00018 1.77912 A12 1.57419 0.00001 0.00014 0.00009 0.00023 1.57441 A13 1.77946 0.00000 -0.00019 0.00000 -0.00019 1.77927 A14 2.00213 -0.00001 -0.00055 -0.00015 -0.00070 2.00143 A15 2.00224 -0.00001 -0.00055 -0.00015 -0.00070 2.00154 A16 1.77947 0.00000 -0.00019 0.00000 -0.00019 1.77927 A17 1.57418 0.00001 0.00014 0.00009 0.00023 1.57441 A18 1.77931 0.00000 -0.00019 0.00000 -0.00018 1.77912 A19 1.99918 -0.00002 -0.00070 -0.00024 -0.00094 1.99823 A20 1.99909 -0.00002 -0.00070 -0.00025 -0.00095 1.99814 A21 1.56739 -0.00001 -0.00014 -0.00009 -0.00023 1.56717 A22 1.77362 -0.00001 -0.00039 -0.00011 -0.00050 1.77311 A23 1.77376 -0.00001 -0.00039 -0.00011 -0.00051 1.77326 A24 2.03821 0.00002 0.00019 0.00017 0.00036 2.03858 A25 2.04060 0.00002 0.00026 0.00020 0.00046 2.04107 A26 1.79121 0.00000 0.00027 0.00005 0.00032 1.79153 A27 1.79278 0.00001 0.00036 0.00011 0.00047 1.79325 A28 1.57056 0.00000 0.00001 0.00000 0.00001 1.57057 A29 2.03845 0.00002 0.00019 0.00017 0.00035 2.03881 A30 2.04082 0.00002 0.00025 0.00020 0.00045 2.04127 A31 1.79150 0.00000 0.00027 0.00005 0.00031 1.79181 A32 1.79309 0.00001 0.00036 0.00010 0.00046 1.79355 A33 1.57104 0.00000 0.00000 -0.00001 -0.00001 1.57103 A34 2.03821 0.00002 0.00020 0.00017 0.00037 2.03858 A35 2.04057 0.00002 0.00026 0.00020 0.00046 2.04103 A36 1.79119 0.00000 0.00027 0.00005 0.00032 1.79151 A37 1.57055 0.00000 0.00001 0.00000 0.00001 1.57056 A38 1.79276 0.00001 0.00037 0.00011 0.00047 1.79323 A39 2.03846 0.00002 0.00019 0.00017 0.00036 2.03881 A40 2.04084 0.00002 0.00025 0.00020 0.00045 2.04129 A41 1.79152 0.00000 0.00027 0.00004 0.00031 1.79183 A42 1.57103 0.00000 -0.00001 0.00000 -0.00001 1.57102 A43 1.79307 0.00001 0.00036 0.00010 0.00046 1.79353 A44 1.99921 -0.00002 -0.00070 -0.00025 -0.00095 1.99825 A45 1.99909 -0.00002 -0.00070 -0.00025 -0.00095 1.99814 A46 1.56742 -0.00001 -0.00014 -0.00009 -0.00023 1.56719 A47 1.77378 -0.00001 -0.00040 -0.00012 -0.00051 1.77327 A48 1.77362 -0.00001 -0.00039 -0.00011 -0.00050 1.77312 A49 2.10394 -0.00001 -0.00002 -0.00001 -0.00003 2.10391 A50 2.10394 -0.00001 -0.00002 -0.00001 -0.00003 2.10390 A51 2.07531 0.00001 0.00004 0.00003 0.00007 2.07537 A52 2.12933 0.00002 0.00001 0.00002 0.00003 2.12936 A53 2.04629 0.00002 0.00005 0.00011 0.00016 2.04645 A54 2.10756 -0.00004 -0.00006 -0.00012 -0.00019 2.10737 A55 2.12933 0.00002 0.00001 0.00002 0.00003 2.12936 A56 2.04629 0.00002 0.00005 0.00011 0.00016 2.04645 A57 2.10756 -0.00004 -0.00006 -0.00012 -0.00019 2.10737 A58 2.07839 -0.00002 -0.00005 -0.00003 -0.00008 2.07831 A59 2.08850 0.00001 0.00004 0.00000 0.00004 2.08854 A60 2.11630 0.00001 0.00001 0.00003 0.00004 2.11634 A61 2.07839 -0.00002 -0.00005 -0.00004 -0.00008 2.07831 A62 2.08851 0.00001 0.00004 0.00000 0.00004 2.08854 A63 2.11629 0.00001 0.00001 0.00004 0.00005 2.11634 A64 2.07562 0.00000 0.00003 0.00001 0.00004 2.07566 A65 2.10379 0.00000 -0.00001 -0.00001 -0.00002 2.10376 A66 2.10378 0.00000 -0.00001 0.00000 -0.00002 2.10376 D1 -0.61424 -0.00001 -0.00025 -0.00011 -0.00036 -0.61459 D2 0.61576 0.00001 0.00032 0.00016 0.00049 0.61624 D3 2.52742 -0.00001 -0.00025 -0.00011 -0.00036 2.52705 D4 -2.52578 0.00001 0.00032 0.00016 0.00048 -2.52529 D5 0.61434 0.00001 0.00024 0.00011 0.00035 0.61469 D6 -0.61592 -0.00001 -0.00033 -0.00016 -0.00049 -0.61640 D7 -2.52722 0.00001 0.00023 0.00010 0.00034 -2.52689 D8 2.52571 -0.00001 -0.00034 -0.00017 -0.00050 2.52521 D9 -0.61419 -0.00001 -0.00024 -0.00011 -0.00035 -0.61454 D10 0.61576 0.00001 0.00034 0.00016 0.00050 0.61627 D11 2.52734 -0.00001 -0.00024 -0.00011 -0.00034 2.52700 D12 -2.52589 0.00001 0.00034 0.00017 0.00051 -2.52538 D13 0.61437 0.00001 0.00024 0.00010 0.00035 0.61472 D14 -0.61588 -0.00001 -0.00033 -0.00016 -0.00050 -0.61638 D15 -2.52725 0.00001 0.00025 0.00011 0.00036 -2.52689 D16 2.52568 -0.00001 -0.00032 -0.00016 -0.00048 2.52520 D17 2.35217 0.00000 -0.00007 0.00005 -0.00002 2.35215 D18 -0.78944 0.00000 -0.00007 0.00005 -0.00002 -0.78945 D19 0.78281 0.00000 -0.00005 0.00005 0.00000 0.78281 D20 -2.35879 0.00000 -0.00005 0.00005 0.00000 -2.35879 D21 -0.78934 0.00000 -0.00007 0.00004 -0.00003 -0.78937 D22 2.35224 0.00000 -0.00007 0.00005 -0.00002 2.35222 D23 -2.35874 0.00000 -0.00006 0.00004 -0.00002 -2.35876 D24 0.78285 0.00000 -0.00006 0.00004 -0.00002 0.78283 D25 -0.59496 0.00000 0.00028 0.00005 0.00032 -0.59463 D26 0.59481 0.00000 -0.00028 -0.00004 -0.00032 0.59449 D27 0.59481 0.00000 -0.00028 -0.00004 -0.00032 0.59449 D28 -0.59495 0.00000 0.00028 0.00005 0.00033 -0.59462 D29 0.59240 -0.00001 -0.00036 -0.00009 -0.00046 0.59195 D30 -0.59222 0.00001 0.00035 0.00008 0.00044 -0.59178 D31 0.59238 -0.00001 -0.00036 -0.00009 -0.00045 0.59193 D32 -0.59226 0.00001 0.00036 0.00009 0.00045 -0.59182 D33 -1.01611 0.00000 0.00014 0.00004 0.00018 -1.01593 D34 -0.00036 0.00000 -0.00006 -0.00005 -0.00011 -0.00047 D35 0.00226 0.00000 0.00005 0.00002 0.00007 0.00233 D36 1.01800 0.00000 -0.00015 -0.00006 -0.00021 1.01779 D37 1.50764 0.00001 -0.00018 0.00006 -0.00012 1.50752 D38 0.40885 -0.00001 -0.00033 -0.00009 -0.00042 0.40844 D39 0.43390 0.00001 0.00011 0.00012 0.00023 0.43413 D40 -0.66489 0.00000 -0.00003 -0.00003 -0.00006 -0.66495 D41 -1.50773 -0.00001 0.00019 -0.00006 0.00013 -1.50760 D42 -0.40861 0.00001 0.00032 0.00008 0.00040 -0.40821 D43 -0.43402 -0.00001 -0.00010 -0.00012 -0.00022 -0.43425 D44 0.66510 0.00000 0.00003 0.00002 0.00005 0.66515 D45 -0.00226 0.00000 -0.00005 -0.00002 -0.00007 -0.00233 D46 -1.01803 0.00000 0.00015 0.00006 0.00021 -1.01782 D47 1.01612 0.00000 -0.00014 -0.00004 -0.00018 1.01594 D48 0.00035 0.00000 0.00006 0.00005 0.00010 0.00045 D49 1.01615 0.00000 -0.00014 -0.00004 -0.00018 1.01597 D50 0.00037 0.00000 0.00006 0.00005 0.00010 0.00048 D51 -0.00226 0.00000 -0.00005 -0.00002 -0.00007 -0.00233 D52 -1.01803 0.00000 0.00014 0.00007 0.00021 -1.01783 D53 -1.50770 -0.00001 0.00019 -0.00006 0.00013 -1.50757 D54 -0.40859 0.00001 0.00033 0.00008 0.00040 -0.40819 D55 -0.43401 -0.00001 -0.00010 -0.00012 -0.00022 -0.43424 D56 0.66509 0.00000 0.00003 0.00002 0.00005 0.66515 D57 1.50759 0.00001 -0.00019 0.00006 -0.00013 1.50746 D58 0.40883 -0.00001 -0.00034 -0.00008 -0.00042 0.40841 D59 0.43385 0.00001 0.00010 0.00012 0.00023 0.43408 D60 -0.66492 0.00000 -0.00004 -0.00002 -0.00006 -0.66498 D61 0.00226 0.00000 0.00005 0.00002 0.00007 0.00233 D62 1.01802 0.00000 -0.00015 -0.00007 -0.00022 1.01780 D63 -1.01611 0.00000 0.00014 0.00004 0.00018 -1.01593 D64 -0.00035 0.00000 -0.00006 -0.00005 -0.00011 -0.00046 D65 -1.50479 0.00000 0.00025 -0.00004 0.00020 -1.50459 D66 -0.40622 0.00001 0.00042 0.00013 0.00055 -0.40567 D67 -0.43513 -0.00002 -0.00023 -0.00022 -0.00045 -0.43558 D68 0.66344 0.00000 -0.00006 -0.00004 -0.00010 0.66334 D69 1.50486 0.00000 -0.00024 0.00005 -0.00019 1.50467 D70 0.40595 -0.00001 -0.00040 -0.00012 -0.00052 0.40543 D71 0.43528 0.00002 0.00024 0.00022 0.00045 0.43573 D72 -0.66363 0.00000 0.00007 0.00005 0.00012 -0.66352 D73 -0.00012 0.00000 0.00000 0.00000 0.00001 -0.00012 D74 1.02191 0.00000 0.00006 -0.00001 0.00005 1.02196 D75 -1.02198 0.00000 -0.00006 0.00001 -0.00005 -1.02202 D76 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D77 -1.02318 0.00000 -0.00009 0.00000 -0.00009 -1.02326 D78 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00011 D79 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D80 1.02324 0.00000 0.00008 -0.00001 0.00007 1.02331 D81 1.02322 0.00000 0.00007 0.00000 0.00007 1.02329 D82 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00011 D83 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D84 -1.02315 0.00000 -0.00008 0.00000 -0.00008 -1.02324 D85 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00010 D86 1.02192 0.00000 0.00007 -0.00001 0.00006 1.02198 D87 -1.02198 0.00000 -0.00006 0.00001 -0.00005 -1.02202 D88 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -1.50477 0.00000 0.00023 -0.00004 0.00019 -1.50459 D90 -0.43512 -0.00002 -0.00024 -0.00022 -0.00046 -0.43558 D91 -0.40621 0.00001 0.00042 0.00013 0.00055 -0.40567 D92 0.66344 0.00000 -0.00006 -0.00004 -0.00010 0.66334 D93 1.50488 0.00000 -0.00023 0.00004 -0.00019 1.50469 D94 0.43524 0.00002 0.00024 0.00022 0.00046 0.43570 D95 0.40599 -0.00001 -0.00041 -0.00013 -0.00053 0.40546 D96 -0.66365 0.00000 0.00007 0.00005 0.00012 -0.66353 D97 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D98 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D99 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 D100 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D101 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D102 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D103 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D104 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D106 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D107 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D108 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D109 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D110 3.14156 0.00000 0.00000 0.00000 0.00001 3.14157 D111 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D112 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D113 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D114 3.14158 0.00000 0.00001 0.00001 0.00001 -3.14159 D115 -3.14159 0.00000 0.00000 0.00001 0.00002 -3.14158 D116 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 D117 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D118 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D119 -3.14156 0.00000 0.00000 -0.00001 -0.00002 -3.14157 D120 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002140 0.001800 NO RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-5.241465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 16:03:26 2008, MaxMem= 1009254400 cpu: 2.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000041 -0.000134 0.140967 2 47 0 -0.000613 0.000211 6.648182 3 47 0 2.090683 0.000936 4.645916 4 47 0 -2.091567 -0.000713 4.645481 5 47 0 0.000441 -2.098614 4.649253 6 47 0 1.461802 -1.462954 2.252660 7 47 0 -1.460692 -1.463799 2.252422 8 47 0 -1.462235 1.462893 2.252186 9 47 0 1.460284 1.463757 2.252591 10 47 0 -0.001319 2.098792 4.649046 11 7 0 0.000230 -0.000283 -2.076774 12 6 0 -1.176956 -0.004686 -2.771576 13 6 0 1.177535 0.004033 -2.771372 14 6 0 -1.212507 -0.004916 -4.172664 15 1 0 -2.094984 -0.008053 -2.193522 16 6 0 1.213329 0.004082 -4.172453 17 1 0 2.095463 0.007474 -2.193160 18 6 0 0.000473 -0.000463 -4.888075 19 1 0 -2.168462 -0.008510 -4.685481 20 1 0 2.169372 0.007613 -4.685108 21 1 0 0.000569 -0.000538 -5.973817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.507215 0.000000 3 Ag 4.966422 2.895271 0.000000 4 Ag 4.966434 2.895324 4.182251 0.000000 5 Ag 4.972751 2.898411 2.962640 2.962718 0.000000 6 Ag 2.955645 4.857996 2.875089 4.526607 2.878072 7 Ag 2.955384 4.857763 4.526204 2.874953 2.877967 8 Ag 2.955663 4.858040 4.526643 2.875075 4.535381 9 Ag 2.955375 4.857717 2.874936 4.526173 4.534933 10 Ag 4.972753 2.898377 2.962682 2.962613 4.197406 11 N 2.217742 8.724957 7.040211 7.040194 7.045739 12 C 3.141377 9.492926 8.105349 7.473236 7.799968 13 C 3.141374 9.492947 7.473286 8.105353 7.802073 14 C 4.480816 10.888500 9.416924 8.861853 9.147733 15 H 3.136723 9.086374 8.018592 6.839008 7.455523 16 C 4.480813 10.888518 8.861907 9.416917 9.149586 17 H 3.136719 9.086415 6.839081 8.018622 7.459447 18 C 5.029042 11.536257 9.760428 9.760395 9.765391 19 H 5.291227 11.539132 10.257455 9.331282 9.808666 20 H 5.291225 11.539166 9.331358 10.257463 9.811765 21 H 6.114784 12.621999 10.823461 10.823424 10.828275 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.922494 0.000000 8 Ag 4.136493 2.926692 0.000000 9 Ag 2.926711 4.135539 2.922520 0.000000 10 Ag 4.535353 4.534935 2.878122 2.877942 0.000000 11 N 4.797875 4.797720 4.797873 4.797768 7.045763 12 C 5.859398 5.239282 5.241503 5.861196 7.802075 13 C 5.241541 5.861167 5.859420 5.239364 7.800020 14 C 7.110738 6.593305 6.595114 7.112293 9.149598 15 H 5.876734 4.721011 4.725291 5.879973 7.459422 16 C 6.595151 7.112249 7.110750 6.593393 9.147788 17 H 4.725358 5.879974 5.876783 4.721114 7.455595 18 C 7.434007 7.433912 7.433993 7.433982 9.765426 19 H 7.964423 7.124136 7.127062 7.966945 9.811760 20 H 7.127120 7.966915 7.964450 7.124242 9.808739 21 H 8.482263 8.482183 8.482249 8.482258 10.828315 11 12 13 14 15 11 N 0.000000 12 C 1.366944 0.000000 13 C 1.366943 2.354508 0.000000 14 C 2.421468 1.401539 2.770560 0.000000 15 H 2.098478 1.084865 3.323167 2.166974 0.000000 16 C 2.421466 2.770559 1.401539 2.425852 3.855029 17 H 2.098478 3.323168 1.084865 3.855030 4.190476 18 C 2.811300 2.421967 2.421968 1.408244 3.413445 19 H 3.392439 2.155489 3.854825 1.084825 2.493042 20 H 3.392439 3.854824 2.155490 3.420506 4.938924 21 H 3.897043 3.411881 3.411880 2.171572 4.322271 16 17 18 19 20 16 C 0.000000 17 H 2.166973 0.000000 18 C 1.408245 3.413446 0.000000 19 H 3.420507 4.938925 2.178391 0.000000 20 H 1.084825 2.493043 2.178390 4.337864 0.000000 21 H 2.171570 4.322269 1.085742 2.522810 2.522804 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1332618 0.0564772 0.0559924 Leave Link 202 at Sun Jul 20 16:03:37 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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.5551802147 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 16:03:48 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= 7260 NPrTT= 42538 LenC2= 6774 LenP2D= 27991. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 16:04:15 2008, MaxMem= 1009254400 cpu: 63.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 16:04:26 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 Sun Jul 20 16:04:38 2008, MaxMem= 1009254400 cpu: 2.1 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.81037509959 DIIS: error= 2.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81037509959 IErMin= 1 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.87D-06 MaxDP=1.82D-04 OVMax= 2.26D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.87D-06 CP: 1.00D+00 E= -1705.81037532981 Delta-E= -0.000000230216 Rises=F Damp=F DIIS: error= 6.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.81037532981 IErMin= 2 ErrMin= 6.65D-06 ErrMax= 6.65D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.878D-01 0.912D+00 Coeff: 0.878D-01 0.912D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=5.83D-05 DE=-2.30D-07 OVMax= 1.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 1.01D+00 E= -1705.81037529780 Delta-E= 0.000000032011 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1705.81037532981 IErMin= 2 ErrMin= 6.65D-06 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-02 0.634D+00 0.373D+00 Coeff: -0.724D-02 0.634D+00 0.373D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=3.74D-05 DE= 3.20D-08 OVMax= 1.63D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.55D-07 CP: 1.00D+00 1.03D+00 4.37D-01 E= -1705.81037534256 Delta-E= -0.000000044769 Rises=F Damp=F DIIS: error= 4.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.81037534256 IErMin= 4 ErrMin= 4.24D-06 ErrMax= 4.24D-06 EMaxC= 1.00D-01 BMatC= 3.11D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.347D+00 0.270D+00 0.395D+00 Coeff: -0.123D-01 0.347D+00 0.270D+00 0.395D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=1.35D-05 DE=-4.48D-08 OVMax= 3.66D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.33D-07 CP: 1.00D+00 1.04D+00 4.85D-01 5.22D-01 E= -1705.81037535107 Delta-E= -0.000000008501 Rises=F Damp=F DIIS: error= 6.81D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.81037535107 IErMin= 5 ErrMin= 6.81D-07 ErrMax= 6.81D-07 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 3.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.651D-02 0.121D+00 0.114D+00 0.205D+00 0.567D+00 Coeff: -0.651D-02 0.121D+00 0.114D+00 0.205D+00 0.567D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.49D-08 MaxDP=1.96D-06 DE=-8.50D-09 OVMax= 4.53D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.17D-08 CP: 1.00D+00 1.04D+00 4.84D-01 5.43D-01 8.33D-01 E= -1705.81037535063 Delta-E= 0.000000000434 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1705.81037535107 IErMin= 6 ErrMin= 3.04D-07 ErrMax= 3.04D-07 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.121D-02 0.139D-01 0.330D-01 0.265D+00 0.688D+00 Coeff: -0.106D-02 0.121D-02 0.139D-01 0.330D-01 0.265D+00 0.688D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=8.69D-07 DE= 4.34D-10 OVMax= 2.22D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.49D-08 CP: 1.00D+00 1.04D+00 4.91D-01 5.48D-01 8.25D-01 CP: 9.32D-01 E= -1705.81037534789 Delta-E= 0.000000002738 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -1705.81037535107 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 1.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03-0.607D-02-0.837D-03 0.282D-02 0.784D-01 0.325D+00 Coeff-Com: 0.600D+00 Coeff: -0.124D-03-0.607D-02-0.837D-03 0.282D-02 0.784D-01 0.325D+00 Coeff: 0.600D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=5.02D-07 DE= 2.74D-09 OVMax= 8.79D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 8.05D-09 CP: 1.00D+00 1.04D+00 4.93D-01 5.48D-01 8.54D-01 CP: 9.43D-01 8.85D-01 E= -1705.81037534753 Delta-E= 0.000000000360 Rises=F Damp=F DIIS: error= 8.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -1705.81037535107 IErMin= 8 ErrMin= 8.71D-08 ErrMax= 8.71D-08 EMaxC= 1.00D-01 BMatC= 7.47D-13 BMatP= 1.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.665D-02-0.547D-02-0.740D-02-0.538D-02 0.868D-01 Coeff-Com: 0.449D+00 0.489D+00 Coeff: 0.230D-03-0.665D-02-0.547D-02-0.740D-02-0.538D-02 0.868D-01 Coeff: 0.449D+00 0.489D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.19D-09 MaxDP=2.48D-07 DE= 3.60D-10 OVMax= 7.43D-07 SCF Done: E(RB+HF-LYP) = -1705.81037535 A.U. after 8 cycles Convg = 0.5191D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867316792645D+02 PE=-1.021744105926D+04 EE= 4.442343824435D+03 Leave Link 502 at Sun Jul 20 16:10:09 2008, MaxMem= 1009254400 cpu: 1272.6 (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= 7260 NPrTT= 42538 LenC2= 6774 LenP2D= 27991. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 16:10:46 2008, MaxMem= 1009254400 cpu: 104.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 16:10:57 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 Sun Jul 20 16:13:37 2008, MaxMem= 1009254400 cpu: 595.4 (Enter /share/apps//g03/l716.exe) Dipole =-7.39010556D-04-1.64027677D-04 8.03496225D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000409 0.000000376 -0.000386648 2 47 -0.000001023 -0.000000768 -0.000085453 3 47 -0.000015292 -0.000001389 -0.000006280 4 47 0.000016609 0.000000096 -0.000005266 5 47 -0.000000681 -0.000036427 0.000014944 6 47 -0.000003576 0.000014540 0.000080866 7 47 0.000001955 0.000012399 0.000081634 8 47 0.000005237 -0.000013698 0.000081847 9 47 -0.000002225 -0.000012622 0.000079906 10 47 -0.000000978 0.000037698 0.000013778 11 7 -0.000000170 -0.000000004 0.000097050 12 6 0.000041128 0.000000360 0.000030572 13 6 -0.000040368 -0.000000686 0.000029997 14 6 -0.000005013 0.000000504 -0.000014068 15 1 -0.000011012 0.000000323 -0.000005586 16 6 0.000004501 0.000000044 -0.000014438 17 1 0.000010927 -0.000000265 -0.000005473 18 6 0.000000449 -0.000000605 0.000013605 19 1 -0.000002271 0.000000204 0.000001615 20 1 0.000002415 -0.000000389 0.000001859 21 1 -0.000000205 0.000000310 -0.000004459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386648 RMS 0.000056784 Leave Link 716 at Sun Jul 20 16:13:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130672 RMS 0.000015812 Search for a local minimum. Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 Trust test= 1.52D+00 RLast= 7.19D-03 DXMaxT set to 7.26D-01 Eigenvalues --- 0.00230 0.00737 0.01339 0.01506 0.02057 Eigenvalues --- 0.02064 0.02098 0.02114 0.02141 0.02179 Eigenvalues --- 0.02211 0.02350 0.02422 0.02920 0.02926 Eigenvalues --- 0.03477 0.03492 0.03615 0.03643 0.03697 Eigenvalues --- 0.04418 0.04422 0.05499 0.05530 0.05531 Eigenvalues --- 0.05587 0.05590 0.06116 0.06155 0.06350 Eigenvalues --- 0.07457 0.07461 0.11371 0.11377 0.12667 Eigenvalues --- 0.12937 0.13817 0.16000 0.16000 0.16000 Eigenvalues --- 0.16111 0.17040 0.22000 0.22542 0.24384 Eigenvalues --- 0.25000 0.33176 0.33603 0.33905 0.33968 Eigenvalues --- 0.35428 0.41047 0.43963 0.46004 0.46239 Eigenvalues --- 0.54826 0.614651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.79753344D-07. Quartic linear search produced a step of 1.04697. Iteration 1 RMS(Cart)= 0.00058635 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.58536 0.00007 0.00033 0.00119 0.00153 5.58688 R2 5.58487 0.00007 0.00037 0.00121 0.00158 5.58645 R3 5.58539 0.00007 0.00032 0.00120 0.00152 5.58691 R4 5.58485 0.00007 0.00036 0.00121 0.00157 5.58642 R5 4.19092 -0.00013 0.00128 -0.00078 0.00051 4.19143 R6 5.47127 -0.00003 -0.00106 -0.00030 -0.00136 5.46991 R7 5.47137 -0.00003 -0.00109 -0.00032 -0.00141 5.46996 R8 5.47720 -0.00002 -0.00054 -0.00008 -0.00061 5.47659 R9 5.47714 -0.00002 -0.00052 -0.00006 -0.00058 5.47656 R10 5.59858 0.00001 0.00248 0.00000 0.00248 5.60106 R11 5.43313 -0.00002 0.00001 -0.00021 -0.00020 5.43293 R12 5.43284 -0.00001 0.00000 -0.00020 -0.00020 5.43264 R13 5.59866 0.00001 0.00250 0.00002 0.00251 5.60117 R14 5.59873 0.00001 0.00249 0.00000 0.00249 5.60122 R15 5.43287 -0.00001 0.00001 -0.00021 -0.00019 5.43268 R16 5.43311 -0.00002 0.00000 -0.00020 -0.00020 5.43291 R17 5.59853 0.00001 0.00248 0.00000 0.00249 5.60101 R18 5.43877 0.00000 0.00037 -0.00006 0.00031 5.43908 R19 5.43857 0.00000 0.00039 -0.00007 0.00032 5.43889 R20 5.52271 -0.00002 -0.00096 -0.00043 -0.00139 5.52132 R21 5.53068 -0.00002 -0.00088 -0.00046 -0.00134 5.52934 R22 5.53065 -0.00002 -0.00090 -0.00045 -0.00135 5.52930 R23 5.52276 -0.00002 -0.00095 -0.00044 -0.00139 5.52137 R24 5.43886 0.00000 0.00037 -0.00008 0.00029 5.43916 R25 5.43852 0.00000 0.00038 -0.00006 0.00032 5.43885 R26 2.58315 -0.00003 -0.00025 -0.00002 -0.00026 2.58289 R27 2.58315 -0.00003 -0.00024 -0.00001 -0.00026 2.58289 R28 2.64852 0.00001 0.00013 0.00001 0.00014 2.64866 R29 2.05010 0.00001 0.00002 0.00000 0.00003 2.05012 R30 2.64852 0.00001 0.00013 0.00001 0.00014 2.64866 R31 2.05010 0.00001 0.00002 0.00000 0.00003 2.05012 R32 2.66120 0.00000 -0.00002 0.00000 -0.00002 2.66117 R33 2.05002 0.00000 -0.00001 0.00000 -0.00002 2.05001 R34 2.66120 0.00000 -0.00003 0.00000 -0.00003 2.66117 R35 2.05002 0.00000 -0.00001 0.00000 -0.00002 2.05001 R36 2.05176 0.00000 0.00004 0.00000 0.00004 2.05180 A1 1.55012 -0.00003 -0.00045 -0.00058 -0.00103 1.54909 A2 2.36654 0.00002 0.00022 0.00029 0.00050 2.36705 A3 1.54985 -0.00003 -0.00044 -0.00058 -0.00102 1.54883 A4 2.36664 0.00002 0.00023 0.00029 0.00052 2.36715 A5 2.36652 0.00002 0.00024 0.00030 0.00053 2.36705 A6 2.36670 0.00002 0.00022 0.00029 0.00050 2.36720 A7 1.61410 0.00001 0.00109 0.00002 0.00111 1.61520 A8 1.61943 0.00002 0.00138 0.00013 0.00152 1.62095 A9 2.00154 0.00000 -0.00074 -0.00001 -0.00075 2.00079 A10 2.00144 0.00000 -0.00073 -0.00001 -0.00074 2.00070 A11 1.77912 0.00000 -0.00019 0.00001 -0.00018 1.77894 A12 1.57441 0.00001 0.00024 0.00010 0.00034 1.57475 A13 1.77927 0.00000 -0.00020 0.00001 -0.00020 1.77907 A14 2.00143 0.00000 -0.00073 -0.00001 -0.00074 2.00069 A15 2.00154 0.00000 -0.00073 -0.00001 -0.00074 2.00080 A16 1.77927 0.00000 -0.00020 0.00001 -0.00020 1.77907 A17 1.57441 0.00001 0.00024 0.00010 0.00034 1.57475 A18 1.77912 0.00000 -0.00019 0.00001 -0.00018 1.77894 A19 1.99823 -0.00001 -0.00099 -0.00012 -0.00111 1.99713 A20 1.99814 -0.00001 -0.00099 -0.00012 -0.00111 1.99703 A21 1.56717 -0.00001 -0.00024 -0.00010 -0.00033 1.56683 A22 1.77311 -0.00001 -0.00052 -0.00011 -0.00064 1.77248 A23 1.77326 -0.00001 -0.00053 -0.00012 -0.00065 1.77261 A24 2.03858 0.00001 0.00038 0.00027 0.00065 2.03923 A25 2.04107 0.00002 0.00049 0.00030 0.00079 2.04185 A26 1.79153 0.00000 0.00034 0.00001 0.00035 1.79189 A27 1.79325 0.00001 0.00049 0.00009 0.00058 1.79382 A28 1.57057 0.00000 0.00001 0.00001 0.00002 1.57058 A29 2.03881 0.00001 0.00037 0.00026 0.00063 2.03944 A30 2.04127 0.00002 0.00047 0.00030 0.00076 2.04204 A31 1.79181 0.00000 0.00033 0.00001 0.00034 1.79215 A32 1.79355 0.00001 0.00048 0.00008 0.00056 1.79411 A33 1.57103 0.00000 -0.00001 -0.00001 -0.00002 1.57102 A34 2.03858 0.00001 0.00039 0.00027 0.00065 2.03924 A35 2.04103 0.00002 0.00048 0.00030 0.00079 2.04182 A36 1.79151 0.00000 0.00034 0.00002 0.00035 1.79187 A37 1.57056 0.00000 0.00001 0.00001 0.00002 1.57058 A38 1.79323 0.00001 0.00050 0.00009 0.00058 1.79382 A39 2.03881 0.00001 0.00037 0.00026 0.00064 2.03945 A40 2.04129 0.00002 0.00047 0.00029 0.00076 2.04206 A41 1.79183 0.00000 0.00033 0.00001 0.00034 1.79217 A42 1.57102 0.00000 -0.00001 0.00000 -0.00002 1.57100 A43 1.79353 0.00001 0.00049 0.00008 0.00057 1.79410 A44 1.99825 -0.00001 -0.00100 -0.00012 -0.00112 1.99713 A45 1.99814 -0.00001 -0.00099 -0.00012 -0.00111 1.99703 A46 1.56719 -0.00001 -0.00024 -0.00010 -0.00034 1.56685 A47 1.77327 -0.00001 -0.00054 -0.00012 -0.00066 1.77261 A48 1.77312 -0.00001 -0.00053 -0.00011 -0.00064 1.77248 A49 2.10391 0.00000 -0.00004 0.00000 -0.00003 2.10387 A50 2.10390 0.00000 -0.00003 0.00000 -0.00003 2.10387 A51 2.07537 0.00000 0.00007 0.00000 0.00007 2.07544 A52 2.12936 0.00000 0.00003 0.00001 0.00003 2.12940 A53 2.04645 0.00001 0.00017 0.00004 0.00021 2.04666 A54 2.10737 -0.00001 -0.00020 -0.00004 -0.00024 2.10713 A55 2.12936 0.00000 0.00003 0.00001 0.00004 2.12940 A56 2.04645 0.00001 0.00017 0.00004 0.00020 2.04665 A57 2.10737 -0.00001 -0.00020 -0.00004 -0.00024 2.10713 A58 2.07831 -0.00001 -0.00008 0.00000 -0.00009 2.07822 A59 2.08854 0.00000 0.00004 -0.00001 0.00003 2.08857 A60 2.11634 0.00001 0.00004 0.00001 0.00006 2.11640 A61 2.07831 -0.00001 -0.00008 0.00000 -0.00009 2.07822 A62 2.08854 0.00000 0.00004 -0.00001 0.00002 2.08856 A63 2.11634 0.00001 0.00005 0.00002 0.00006 2.11640 A64 2.07566 0.00000 0.00004 0.00000 0.00004 2.07570 A65 2.10376 0.00000 -0.00002 0.00000 -0.00002 2.10374 A66 2.10376 0.00000 -0.00002 0.00000 -0.00001 2.10375 D1 -0.61459 -0.00001 -0.00038 -0.00008 -0.00046 -0.61505 D2 0.61624 0.00001 0.00051 0.00016 0.00067 0.61691 D3 2.52705 -0.00001 -0.00038 -0.00009 -0.00047 2.52659 D4 -2.52529 0.00001 0.00051 0.00015 0.00066 -2.52463 D5 0.61469 0.00001 0.00036 0.00009 0.00045 0.61514 D6 -0.61640 -0.00001 -0.00051 -0.00015 -0.00066 -0.61707 D7 -2.52689 0.00001 0.00035 0.00008 0.00043 -2.52646 D8 2.52521 -0.00001 -0.00053 -0.00016 -0.00068 2.52452 D9 -0.61454 -0.00001 -0.00036 -0.00009 -0.00045 -0.61499 D10 0.61627 0.00001 0.00053 0.00015 0.00068 0.61695 D11 2.52700 -0.00001 -0.00036 -0.00009 -0.00045 2.52655 D12 -2.52538 0.00001 0.00053 0.00015 0.00069 -2.52470 D13 0.61472 0.00001 0.00036 0.00008 0.00045 0.61517 D14 -0.61638 -0.00001 -0.00052 -0.00015 -0.00067 -0.61705 D15 -2.52689 0.00001 0.00038 0.00009 0.00047 -2.52642 D16 2.52520 -0.00001 -0.00051 -0.00015 -0.00065 2.52455 D17 2.35215 0.00000 -0.00002 0.00006 0.00004 2.35219 D18 -0.78945 0.00000 -0.00002 0.00006 0.00005 -0.78941 D19 0.78281 0.00000 0.00000 0.00006 0.00006 0.78287 D20 -2.35879 0.00000 0.00000 0.00006 0.00007 -2.35872 D21 -0.78937 0.00000 -0.00003 0.00006 0.00003 -0.78934 D22 2.35222 0.00000 -0.00002 0.00006 0.00004 2.35226 D23 -2.35876 0.00000 -0.00002 0.00005 0.00003 -2.35873 D24 0.78283 0.00000 -0.00002 0.00005 0.00004 0.78287 D25 -0.59463 0.00000 0.00034 0.00004 0.00037 -0.59426 D26 0.59449 0.00000 -0.00034 -0.00003 -0.00037 0.59412 D27 0.59449 0.00000 -0.00033 -0.00003 -0.00036 0.59413 D28 -0.59462 0.00000 0.00034 0.00003 0.00038 -0.59424 D29 0.59195 -0.00001 -0.00048 -0.00008 -0.00056 0.59139 D30 -0.59178 0.00001 0.00046 0.00008 0.00053 -0.59125 D31 0.59193 -0.00001 -0.00047 -0.00008 -0.00055 0.59138 D32 -0.59182 0.00001 0.00047 0.00008 0.00055 -0.59127 D33 -1.01593 0.00000 0.00019 -0.00001 0.00018 -1.01575 D34 -0.00047 0.00000 -0.00011 -0.00005 -0.00017 -0.00063 D35 0.00233 0.00000 0.00008 0.00002 0.00010 0.00243 D36 1.01779 0.00000 -0.00022 -0.00003 -0.00025 1.01754 D37 1.50752 0.00001 -0.00013 0.00017 0.00004 1.50756 D38 0.40844 0.00000 -0.00044 -0.00003 -0.00046 0.40797 D39 0.43413 0.00001 0.00024 0.00015 0.00039 0.43452 D40 -0.66495 0.00000 -0.00006 -0.00005 -0.00011 -0.66507 D41 -1.50760 -0.00001 0.00013 -0.00017 -0.00003 -1.50763 D42 -0.40821 0.00000 0.00042 0.00002 0.00044 -0.40776 D43 -0.43425 -0.00001 -0.00024 -0.00015 -0.00038 -0.43463 D44 0.66515 0.00000 0.00005 0.00004 0.00009 0.66524 D45 -0.00233 0.00000 -0.00008 -0.00002 -0.00010 -0.00243 D46 -1.01782 0.00000 0.00022 0.00002 0.00025 -1.01757 D47 1.01594 0.00000 -0.00019 0.00001 -0.00018 1.01577 D48 0.00045 0.00000 0.00011 0.00006 0.00017 0.00062 D49 1.01597 0.00000 -0.00019 0.00001 -0.00018 1.01579 D50 0.00048 0.00000 0.00011 0.00005 0.00016 0.00064 D51 -0.00233 0.00000 -0.00008 -0.00002 -0.00010 -0.00243 D52 -1.01783 0.00000 0.00022 0.00003 0.00025 -1.01758 D53 -1.50757 -0.00001 0.00013 -0.00017 -0.00004 -1.50761 D54 -0.40819 0.00000 0.00042 0.00002 0.00044 -0.40775 D55 -0.43424 -0.00001 -0.00023 -0.00014 -0.00038 -0.43461 D56 0.66515 0.00000 0.00006 0.00004 0.00010 0.66525 D57 1.50746 0.00001 -0.00013 0.00017 0.00004 1.50750 D58 0.40841 0.00000 -0.00044 -0.00003 -0.00046 0.40794 D59 0.43408 0.00001 0.00024 0.00015 0.00039 0.43447 D60 -0.66498 0.00000 -0.00007 -0.00005 -0.00011 -0.66509 D61 0.00233 0.00000 0.00008 0.00002 0.00010 0.00243 D62 1.01780 0.00000 -0.00023 -0.00003 -0.00025 1.01755 D63 -1.01593 0.00000 0.00019 -0.00001 0.00018 -1.01575 D64 -0.00046 0.00000 -0.00012 -0.00006 -0.00017 -0.00063 D65 -1.50459 -0.00001 0.00021 -0.00015 0.00006 -1.50453 D66 -0.40567 0.00001 0.00058 0.00008 0.00065 -0.40501 D67 -0.43558 -0.00002 -0.00047 -0.00027 -0.00074 -0.43632 D68 0.66334 0.00000 -0.00010 -0.00003 -0.00014 0.66320 D69 1.50467 0.00001 -0.00020 0.00016 -0.00004 1.50463 D70 0.40543 -0.00001 -0.00055 -0.00007 -0.00061 0.40481 D71 0.43573 0.00002 0.00047 0.00026 0.00073 0.43646 D72 -0.66352 0.00000 0.00012 0.00004 0.00016 -0.66336 D73 -0.00012 0.00000 0.00001 0.00000 0.00001 -0.00011 D74 1.02196 0.00000 0.00006 0.00003 0.00009 1.02205 D75 -1.02202 0.00000 -0.00005 -0.00002 -0.00007 -1.02210 D76 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D77 -1.02326 0.00000 -0.00009 -0.00003 -0.00012 -1.02338 D78 0.00011 0.00000 -0.00001 0.00000 -0.00002 0.00009 D79 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D80 1.02331 0.00000 0.00007 0.00002 0.00010 1.02341 D81 1.02329 0.00000 0.00007 0.00003 0.00010 1.02340 D82 0.00011 0.00000 -0.00001 -0.00001 -0.00002 0.00010 D83 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D84 -1.02324 0.00000 -0.00009 -0.00003 -0.00012 -1.02336 D85 -0.00010 0.00000 0.00001 0.00000 0.00001 -0.00009 D86 1.02198 0.00000 0.00006 0.00003 0.00009 1.02207 D87 -1.02202 0.00000 -0.00005 -0.00002 -0.00007 -1.02209 D88 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -1.50459 -0.00001 0.00020 -0.00015 0.00004 -1.50454 D90 -0.43558 -0.00002 -0.00048 -0.00026 -0.00075 -0.43633 D91 -0.40567 0.00001 0.00057 0.00008 0.00065 -0.40502 D92 0.66334 0.00000 -0.00011 -0.00003 -0.00014 0.66320 D93 1.50469 0.00001 -0.00020 0.00015 -0.00005 1.50464 D94 0.43570 0.00002 0.00048 0.00026 0.00075 0.43645 D95 0.40546 -0.00001 -0.00056 -0.00007 -0.00062 0.40483 D96 -0.66353 0.00000 0.00013 0.00004 0.00017 -0.66336 D97 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D98 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D99 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D100 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D101 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D102 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D103 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 D106 3.14157 0.00000 -0.00001 0.00001 0.00000 3.14157 D107 3.14159 0.00000 -0.00001 0.00000 0.00000 3.14159 D108 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D109 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D110 3.14157 0.00000 0.00001 0.00000 0.00000 3.14157 D111 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D112 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 D113 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D114 -3.14159 0.00000 0.00002 0.00000 0.00002 -3.14157 D115 -3.14158 0.00000 0.00002 -0.00001 0.00001 -3.14157 D116 0.00001 0.00000 0.00002 0.00001 0.00003 0.00004 D117 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 D118 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D119 -3.14157 0.00000 -0.00002 0.00001 -0.00001 -3.14158 D120 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002439 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-6.260037D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 16:13:59 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000018 -0.000125 0.140482 2 47 0 -0.000605 0.000204 6.647523 3 47 0 2.091270 0.000972 4.646900 4 47 0 -2.092135 -0.000752 4.646504 5 47 0 0.000492 -2.099895 4.650402 6 47 0 1.461439 -1.462561 2.253806 7 47 0 -1.460320 -1.463480 2.253597 8 47 0 -1.461888 1.462500 2.253359 9 47 0 1.459895 1.463441 2.253744 10 47 0 -0.001356 2.100083 4.650194 11 7 0 0.000222 -0.000280 -2.077528 12 6 0 -1.176864 -0.004657 -2.772226 13 6 0 1.177436 0.003999 -2.772010 14 6 0 -1.212504 -0.004887 -4.173386 15 1 0 -2.095006 -0.007998 -2.194330 16 6 0 1.213335 0.004047 -4.173163 17 1 0 2.095471 0.007418 -2.193944 18 6 0 0.000481 -0.000463 -4.888761 19 1 0 -2.168469 -0.008462 -4.686167 20 1 0 2.169396 0.007545 -4.685766 21 1 0 0.000579 -0.000520 -5.974527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.507041 0.000000 3 Ag 4.968012 2.894552 0.000000 4 Ag 4.968032 2.894577 4.183406 0.000000 5 Ag 4.974778 2.898087 2.963951 2.964036 0.000000 6 Ag 2.956452 4.856130 2.874982 4.526564 2.878235 7 Ag 2.956222 4.855895 4.526181 2.874851 2.878137 8 Ag 2.956466 4.856164 4.526593 2.874971 4.535971 9 Ag 2.956204 4.855864 2.874830 4.526155 4.535548 10 Ag 4.974774 2.898071 2.964012 2.963929 4.199979 11 N 2.218010 8.725051 7.042047 7.042057 7.047939 12 C 3.141487 9.492907 8.107045 7.474978 7.802026 13 C 3.141488 9.492913 7.474981 8.107063 7.804088 14 C 4.481036 10.888562 9.418727 8.863646 9.149845 15 H 3.136962 9.086525 8.020438 6.840838 7.457715 16 C 4.481037 10.888568 8.863651 9.418741 9.151660 17 H 3.136961 9.086535 6.840848 8.020463 7.461553 18 C 5.029243 11.536284 9.762184 9.762189 9.767459 19 H 5.291403 11.539161 10.259221 9.332987 9.810709 20 H 5.291401 11.539167 9.332995 10.259238 9.813740 21 H 6.115009 12.622049 10.825235 10.825236 10.830351 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.921759 0.000000 8 Ag 4.135435 2.925980 0.000000 9 Ag 2.926002 4.134552 2.921784 0.000000 10 Ag 4.535954 4.535552 2.878278 2.878114 0.000000 11 N 4.799362 4.799248 4.799383 4.799276 7.047962 12 C 5.860642 5.240936 5.243119 5.862439 7.804106 13 C 5.243118 5.862421 5.860682 5.240988 7.802066 14 C 7.112213 6.595075 6.596853 7.113768 9.151685 15 H 5.877922 4.722850 4.727065 5.881141 7.461560 16 C 6.596850 7.113741 7.112250 6.595131 9.149889 17 H 4.727082 5.881140 5.877973 4.722911 7.457758 18 C 7.435616 7.435566 7.435635 7.435609 9.767495 19 H 7.965793 7.125930 7.128816 7.968306 9.813765 20 H 7.128820 7.968282 7.965838 7.125996 9.810760 21 H 8.483934 8.483896 8.483946 8.483939 10.830384 11 12 13 14 15 11 N 0.000000 12 C 1.366805 0.000000 13 C 1.366806 2.354316 0.000000 14 C 2.421434 1.401613 2.770514 0.000000 15 H 2.098495 1.084878 3.323062 2.166906 0.000000 16 C 2.421435 2.770515 1.401613 2.425855 3.855003 17 H 2.098495 3.323061 1.084878 3.855002 4.190505 18 C 2.811233 2.421958 2.421957 1.408231 3.413369 19 H 3.392386 2.155566 3.854768 1.084816 2.492920 20 H 3.392386 3.854768 2.155564 3.420517 4.938889 21 H 3.896998 3.411908 3.411909 2.171566 4.322201 16 17 18 19 20 16 C 0.000000 17 H 2.166907 0.000000 18 C 1.408231 3.413368 0.000000 19 H 3.420515 4.938888 2.178406 0.000000 20 H 1.084816 2.492918 2.178408 4.337895 0.000000 21 H 2.171568 4.322204 1.085766 2.522836 2.522843 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1332351 0.0564644 0.0559838 Leave Link 202 at Sun Jul 20 16:14:15 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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.3169427019 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 16:14:26 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= 7260 NPrTT= 42538 LenC2= 6772 LenP2D= 27987. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 16:14:52 2008, MaxMem= 1009254400 cpu: 62.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 16:15:03 2008, MaxMem= 1009254400 cpu: 0.4 (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 Sun Jul 20 16:15:15 2008, MaxMem= 1009254400 cpu: 2.2 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.81037587948 DIIS: error= 3.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81037587948 IErMin= 1 ErrMin= 3.25D-05 ErrMax= 3.25D-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= 0.093 Goal= None Shift= 0.000 RMSDP=8.55D-06 MaxDP=1.67D-04 OVMax= 1.85D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.55D-06 CP: 1.00D+00 E= -1705.81037622421 Delta-E= -0.000000344730 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.81037622421 IErMin= 2 ErrMin= 6.15D-06 ErrMax= 6.15D-06 EMaxC= 1.00D-01 BMatC= 9.66D-09 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-01 0.949D+00 Coeff: 0.508D-01 0.949D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=6.37D-05 DE=-3.45D-07 OVMax= 5.60D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.40D-06 CP: 1.00D+00 1.04D+00 E= -1705.81037621623 Delta-E= 0.000000007977 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1705.81037622421 IErMin= 2 ErrMin= 6.15D-06 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 9.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.616D+00 0.399D+00 Coeff: -0.151D-01 0.616D+00 0.399D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.49D-07 MaxDP=5.36D-05 DE= 7.98D-09 OVMax= 6.50D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.23D-07 CP: 1.00D+00 1.05D+00 6.20D-01 E= -1705.81037623425 Delta-E= -0.000000018023 Rises=F Damp=F DIIS: error= 5.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.81037623425 IErMin= 4 ErrMin= 5.43D-06 ErrMax= 5.43D-06 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 9.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.299D+00 0.270D+00 0.442D+00 Coeff: -0.114D-01 0.299D+00 0.270D+00 0.442D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=1.05D-05 DE=-1.80D-08 OVMax= 2.76D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 1.00D+00 1.06D+00 6.26D-01 7.09D-01 E= -1705.81037623331 Delta-E= 0.000000000945 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1705.81037623425 IErMin= 5 ErrMin= 8.04D-07 ErrMax= 8.04D-07 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-02 0.111D+00 0.124D+00 0.270D+00 0.499D+00 Coeff: -0.574D-02 0.111D+00 0.124D+00 0.270D+00 0.499D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=4.26D-06 DE= 9.45D-10 OVMax= 1.45D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.65D-08 CP: 1.00D+00 1.06D+00 6.10D-01 7.27D-01 5.90D-01 E= -1705.81037623555 Delta-E= -0.000000002242 Rises=F Damp=F DIIS: error= 4.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.81037623555 IErMin= 6 ErrMin= 4.53D-07 ErrMax= 4.53D-07 EMaxC= 1.00D-01 BMatC= 4.60D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-02 0.148D-01 0.357D-01 0.103D+00 0.361D+00 0.487D+00 Coeff: -0.184D-02 0.148D-01 0.357D-01 0.103D+00 0.361D+00 0.487D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.79D-08 MaxDP=1.44D-06 DE=-2.24D-09 OVMax= 6.18D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.11D-08 CP: 1.00D+00 1.06D+00 6.29D-01 7.09D-01 7.16D-01 CP: 7.01D-01 E= -1705.81037623424 Delta-E= 0.000000001309 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1705.81037623555 IErMin= 7 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 3.36D-12 BMatP= 4.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03-0.739D-02 0.104D-02 0.161D-01 0.118D+00 0.267D+00 Coeff-Com: 0.605D+00 Coeff: -0.141D-03-0.739D-02 0.104D-02 0.161D-01 0.118D+00 0.267D+00 Coeff: 0.605D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=4.99D-07 DE= 1.31D-09 OVMax= 2.29D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 1.00D+00 1.06D+00 6.30D-01 7.21D-01 6.99D-01 CP: 7.60D-01 8.86D-01 E= -1705.81037623103 Delta-E= 0.000000003210 Rises=F Damp=F DIIS: error= 7.52D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1705.81037623555 IErMin= 8 ErrMin= 7.52D-08 ErrMax= 7.52D-08 EMaxC= 1.00D-01 BMatC= 6.05D-13 BMatP= 3.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-03-0.602D-02-0.539D-02-0.889D-02 0.171D-02 0.556D-01 Coeff-Com: 0.355D+00 0.608D+00 Coeff: 0.205D-03-0.602D-02-0.539D-02-0.889D-02 0.171D-02 0.556D-01 Coeff: 0.355D+00 0.608D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.81D-09 MaxDP=1.67D-07 DE= 3.21D-09 OVMax= 6.02D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 4.51D-09 CP: 1.00D+00 1.06D+00 6.30D-01 7.23D-01 7.16D-01 CP: 7.59D-01 9.51D-01 8.42D-01 E= -1705.81037623232 Delta-E= -0.000000001287 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -1705.81037623555 IErMin= 9 ErrMin= 1.51D-08 ErrMax= 1.51D-08 EMaxC= 1.00D-01 BMatC= 9.60D-15 BMatP= 6.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D-04-0.551D-03-0.991D-03-0.326D-02-0.700D-02-0.637D-02 Coeff-Com: 0.397D-01 0.137D+00 0.841D+00 Coeff: 0.400D-04-0.551D-03-0.991D-03-0.326D-02-0.700D-02-0.637D-02 Coeff: 0.397D-01 0.137D+00 0.841D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.47D-09 MaxDP=4.77D-08 DE=-1.29D-09 OVMax= 1.56D-07 SCF Done: E(RB+HF-LYP) = -1705.81037623 A.U. after 9 cycles Convg = 0.1472D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867320349635D+02 PE=-1.021696733994D+04 EE= 4.442107986047D+03 Leave Link 502 at Sun Jul 20 16:21:22 2008, MaxMem= 1009254400 cpu: 1414.8 (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= 7260 NPrTT= 42538 LenC2= 6772 LenP2D= 27987. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 16:21:58 2008, MaxMem= 1009254400 cpu: 97.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 16:22:09 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 Sun Jul 20 16:24:49 2008, MaxMem= 1009254400 cpu: 596.8 (Enter /share/apps//g03/l716.exe) Dipole =-7.35606482D-04-1.60160685D-04 8.03694413D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000495 0.000000206 -0.000355556 2 47 -0.000000475 -0.000000367 -0.000041291 3 47 -0.000036987 -0.000001232 -0.000016196 4 47 0.000037690 0.000000169 -0.000015832 5 47 -0.000000763 -0.000003802 -0.000000598 6 47 0.000000314 0.000008806 0.000066273 7 47 -0.000001660 0.000006893 0.000066543 8 47 0.000001163 -0.000007994 0.000067041 9 47 0.000001436 -0.000006981 0.000065170 10 47 -0.000000552 0.000004509 -0.000001257 11 7 0.000000976 -0.000000524 0.000240957 12 6 -0.000092037 0.000000414 -0.000088049 13 6 0.000091277 0.000000087 -0.000087477 14 6 0.000018187 -0.000000194 0.000052859 15 1 0.000007573 0.000000225 0.000008713 16 6 -0.000017685 -0.000000569 0.000053462 17 1 -0.000007444 -0.000000404 0.000008645 18 6 -0.000000610 0.000000762 -0.000034246 19 1 -0.000006004 0.000000655 0.000000526 20 1 0.000005808 0.000000013 0.000000204 21 1 0.000000286 -0.000000672 0.000010109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355556 RMS 0.000062672 Leave Link 716 at Sun Jul 20 16:25:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000165702 RMS 0.000016824 Search for a local minimum. Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 Trust test= 1.41D+00 RLast= 9.09D-03 DXMaxT set to 7.26D-01 Eigenvalues --- 0.00230 0.00678 0.01339 0.01475 0.01746 Eigenvalues --- 0.02057 0.02064 0.02098 0.02114 0.02142 Eigenvalues --- 0.02179 0.02211 0.02350 0.02920 0.02926 Eigenvalues --- 0.03473 0.03488 0.03615 0.03643 0.03697 Eigenvalues --- 0.04418 0.04421 0.05292 0.05511 0.05530 Eigenvalues --- 0.05532 0.05586 0.05589 0.06144 0.06350 Eigenvalues --- 0.07456 0.07461 0.10458 0.11370 0.11376 Eigenvalues --- 0.12696 0.12937 0.16000 0.16000 0.16000 Eigenvalues --- 0.16102 0.17517 0.22000 0.22752 0.24391 Eigenvalues --- 0.25000 0.33176 0.33605 0.33941 0.33968 Eigenvalues --- 0.35449 0.41047 0.44151 0.46004 0.46582 Eigenvalues --- 0.54826 0.675971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.27335423D-07. Quartic linear search produced a step of 1.00454. Iteration 1 RMS(Cart)= 0.00068735 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.58688 0.00005 0.00153 0.00120 0.00273 5.58962 R2 5.58645 0.00005 0.00159 0.00121 0.00280 5.58925 R3 5.58691 0.00005 0.00152 0.00120 0.00273 5.58964 R4 5.58642 0.00005 0.00157 0.00122 0.00280 5.58921 R5 4.19143 -0.00017 0.00051 -0.00151 -0.00100 4.19043 R6 5.46991 -0.00002 -0.00136 -0.00008 -0.00144 5.46847 R7 5.46996 -0.00002 -0.00142 -0.00009 -0.00151 5.46845 R8 5.47659 -0.00001 -0.00062 0.00013 -0.00048 5.47611 R9 5.47656 -0.00001 -0.00058 0.00015 -0.00043 5.47613 R10 5.60106 -0.00001 0.00249 -0.00060 0.00189 5.60295 R11 5.43293 -0.00002 -0.00020 -0.00028 -0.00048 5.43245 R12 5.43264 -0.00001 -0.00020 -0.00026 -0.00047 5.43218 R13 5.60117 -0.00001 0.00252 -0.00058 0.00194 5.60311 R14 5.60122 -0.00001 0.00250 -0.00060 0.00190 5.60312 R15 5.43268 -0.00002 -0.00019 -0.00027 -0.00047 5.43221 R16 5.43291 -0.00002 -0.00020 -0.00027 -0.00046 5.43244 R17 5.60101 -0.00001 0.00250 -0.00059 0.00190 5.60292 R18 5.43908 0.00000 0.00031 -0.00015 0.00016 5.43923 R19 5.43889 -0.00001 0.00032 -0.00016 0.00016 5.43905 R20 5.52132 -0.00002 -0.00140 -0.00059 -0.00198 5.51934 R21 5.52934 -0.00001 -0.00135 -0.00065 -0.00199 5.52735 R22 5.52930 -0.00001 -0.00135 -0.00064 -0.00199 5.52731 R23 5.52137 -0.00002 -0.00140 -0.00060 -0.00199 5.51938 R24 5.43916 -0.00001 0.00030 -0.00018 0.00012 5.43928 R25 5.43885 0.00000 0.00033 -0.00015 0.00017 5.43902 R26 2.58289 0.00007 -0.00026 0.00011 -0.00015 2.58273 R27 2.58289 0.00007 -0.00026 0.00011 -0.00015 2.58274 R28 2.64866 -0.00004 0.00014 -0.00006 0.00008 2.64875 R29 2.05012 0.00000 0.00003 -0.00001 0.00001 2.05014 R30 2.64866 -0.00004 0.00014 -0.00006 0.00008 2.64874 R31 2.05012 0.00000 0.00003 -0.00001 0.00001 2.05013 R32 2.66117 0.00001 -0.00003 0.00001 -0.00001 2.66116 R33 2.05001 0.00001 -0.00002 0.00000 -0.00002 2.04999 R34 2.66117 0.00002 -0.00003 0.00001 -0.00001 2.66116 R35 2.05001 0.00001 -0.00002 0.00000 -0.00002 2.04999 R36 2.05180 -0.00001 0.00004 -0.00002 0.00002 2.05182 A1 1.54909 -0.00002 -0.00104 -0.00064 -0.00168 1.54741 A2 2.36705 0.00001 0.00051 0.00032 0.00082 2.36787 A3 1.54883 -0.00002 -0.00102 -0.00064 -0.00166 1.54717 A4 2.36715 0.00001 0.00052 0.00032 0.00084 2.36799 A5 2.36705 0.00001 0.00053 0.00033 0.00086 2.36791 A6 2.36720 0.00001 0.00051 0.00032 0.00082 2.36802 A7 1.61520 0.00000 0.00111 -0.00028 0.00083 1.61604 A8 1.62095 0.00001 0.00152 -0.00019 0.00133 1.62228 A9 2.00079 0.00000 -0.00075 0.00017 -0.00058 2.00020 A10 2.00070 0.00000 -0.00075 0.00017 -0.00057 2.00012 A11 1.77894 0.00000 -0.00018 0.00003 -0.00015 1.77879 A12 1.57475 0.00001 0.00034 0.00008 0.00042 1.57517 A13 1.77907 0.00000 -0.00020 0.00003 -0.00017 1.77890 A14 2.00069 0.00000 -0.00074 0.00017 -0.00057 2.00012 A15 2.00080 0.00000 -0.00075 0.00017 -0.00058 2.00022 A16 1.77907 0.00000 -0.00020 0.00003 -0.00017 1.77890 A17 1.57475 0.00001 0.00034 0.00009 0.00042 1.57517 A18 1.77894 0.00000 -0.00018 0.00003 -0.00015 1.77879 A19 1.99713 -0.00001 -0.00111 0.00008 -0.00104 1.99609 A20 1.99703 -0.00001 -0.00112 0.00008 -0.00104 1.99599 A21 1.56683 -0.00001 -0.00034 -0.00008 -0.00042 1.56642 A22 1.77248 -0.00001 -0.00064 -0.00007 -0.00071 1.77177 A23 1.77261 -0.00001 -0.00065 -0.00007 -0.00072 1.77189 A24 2.03923 0.00001 0.00065 0.00029 0.00094 2.04017 A25 2.04185 0.00001 0.00079 0.00031 0.00109 2.04295 A26 1.79189 0.00000 0.00035 -0.00004 0.00031 1.79220 A27 1.79382 0.00000 0.00058 0.00002 0.00060 1.79442 A28 1.57058 0.00000 0.00002 0.00001 0.00002 1.57060 A29 2.03944 0.00001 0.00064 0.00028 0.00092 2.04036 A30 2.04204 0.00001 0.00077 0.00031 0.00107 2.04311 A31 1.79215 0.00000 0.00034 -0.00005 0.00030 1.79245 A32 1.79411 0.00000 0.00056 0.00002 0.00058 1.79469 A33 1.57102 0.00000 -0.00002 -0.00001 -0.00002 1.57099 A34 2.03924 0.00001 0.00066 0.00028 0.00094 2.04018 A35 2.04182 0.00001 0.00079 0.00031 0.00110 2.04292 A36 1.79187 0.00000 0.00036 -0.00004 0.00032 1.79218 A37 1.57058 0.00000 0.00002 0.00000 0.00002 1.57061 A38 1.79382 0.00000 0.00059 0.00002 0.00061 1.79442 A39 2.03945 0.00001 0.00064 0.00028 0.00092 2.04037 A40 2.04206 0.00001 0.00077 0.00030 0.00107 2.04312 A41 1.79217 0.00000 0.00034 -0.00005 0.00029 1.79246 A42 1.57100 0.00000 -0.00002 0.00000 -0.00002 1.57098 A43 1.79410 0.00000 0.00057 0.00002 0.00058 1.79468 A44 1.99713 -0.00001 -0.00112 0.00008 -0.00105 1.99609 A45 1.99703 -0.00001 -0.00112 0.00008 -0.00104 1.99599 A46 1.56685 -0.00001 -0.00034 -0.00009 -0.00043 1.56642 A47 1.77261 -0.00001 -0.00066 -0.00007 -0.00073 1.77189 A48 1.77248 -0.00001 -0.00064 -0.00006 -0.00071 1.77177 A49 2.10387 0.00000 -0.00003 0.00002 -0.00002 2.10386 A50 2.10387 0.00000 -0.00003 0.00002 -0.00001 2.10386 A51 2.07544 -0.00001 0.00007 -0.00004 0.00003 2.07547 A52 2.12940 -0.00001 0.00003 -0.00001 0.00003 2.12942 A53 2.04666 -0.00001 0.00021 -0.00004 0.00017 2.04683 A54 2.10713 0.00002 -0.00024 0.00005 -0.00020 2.10694 A55 2.12940 -0.00001 0.00004 -0.00001 0.00003 2.12942 A56 2.04665 -0.00001 0.00020 -0.00004 0.00017 2.04682 A57 2.10713 0.00002 -0.00024 0.00005 -0.00019 2.10694 A58 2.07822 0.00001 -0.00009 0.00004 -0.00005 2.07817 A59 2.08857 -0.00001 0.00003 -0.00003 0.00000 2.08856 A60 2.11640 0.00000 0.00006 0.00000 0.00005 2.11645 A61 2.07822 0.00001 -0.00009 0.00004 -0.00005 2.07817 A62 2.08856 -0.00001 0.00002 -0.00003 -0.00001 2.08856 A63 2.11640 0.00000 0.00006 -0.00001 0.00006 2.11646 A64 2.07570 0.00000 0.00004 -0.00002 0.00002 2.07571 A65 2.10374 0.00000 -0.00002 0.00001 -0.00001 2.10373 A66 2.10375 0.00000 -0.00001 0.00001 0.00000 2.10374 D1 -0.61505 0.00000 -0.00046 -0.00002 -0.00049 -0.61554 D2 0.61691 0.00001 0.00067 0.00010 0.00077 0.61768 D3 2.52659 0.00000 -0.00047 -0.00003 -0.00050 2.52609 D4 -2.52463 0.00001 0.00066 0.00009 0.00075 -2.52388 D5 0.61514 0.00000 0.00045 0.00003 0.00048 0.61562 D6 -0.61707 -0.00001 -0.00067 -0.00009 -0.00076 -0.61782 D7 -2.52646 0.00000 0.00043 0.00002 0.00045 -2.52600 D8 2.52452 -0.00001 -0.00069 -0.00010 -0.00078 2.52374 D9 -0.61499 0.00000 -0.00046 -0.00004 -0.00049 -0.61549 D10 0.61695 0.00001 0.00068 0.00009 0.00077 0.61771 D11 2.52655 0.00000 -0.00045 -0.00003 -0.00048 2.52607 D12 -2.52470 0.00001 0.00069 0.00009 0.00078 -2.52392 D13 0.61517 0.00000 0.00045 0.00003 0.00048 0.61565 D14 -0.61705 -0.00001 -0.00067 -0.00009 -0.00076 -0.61781 D15 -2.52642 0.00000 0.00047 0.00003 0.00051 -2.52592 D16 2.52455 -0.00001 -0.00065 -0.00008 -0.00074 2.52381 D17 2.35219 0.00000 0.00004 0.00010 0.00014 2.35233 D18 -0.78941 0.00000 0.00005 0.00010 0.00015 -0.78926 D19 0.78287 0.00000 0.00006 0.00009 0.00015 0.78302 D20 -2.35872 0.00000 0.00007 0.00009 0.00016 -2.35857 D21 -0.78934 0.00000 0.00003 0.00009 0.00012 -0.78921 D22 2.35226 0.00000 0.00004 0.00009 0.00013 2.35238 D23 -2.35873 0.00000 0.00003 0.00008 0.00011 -2.35861 D24 0.78287 0.00000 0.00004 0.00008 0.00012 0.78298 D25 -0.59426 0.00000 0.00038 -0.00001 0.00037 -0.59389 D26 0.59412 0.00000 -0.00037 0.00001 -0.00036 0.59376 D27 0.59413 0.00000 -0.00036 0.00001 -0.00035 0.59378 D28 -0.59424 0.00000 0.00038 -0.00001 0.00037 -0.59387 D29 0.59139 0.00000 -0.00056 -0.00003 -0.00059 0.59080 D30 -0.59125 0.00000 0.00054 0.00003 0.00056 -0.59069 D31 0.59138 0.00000 -0.00055 -0.00003 -0.00058 0.59080 D32 -0.59127 0.00000 0.00055 0.00003 0.00057 -0.59069 D33 -1.01575 0.00000 0.00018 -0.00007 0.00011 -1.01564 D34 -0.00063 0.00000 -0.00017 -0.00005 -0.00022 -0.00085 D35 0.00243 0.00000 0.00010 0.00001 0.00010 0.00253 D36 1.01754 0.00000 -0.00025 0.00002 -0.00023 1.01731 D37 1.50756 0.00001 0.00004 0.00024 0.00028 1.50784 D38 0.40797 0.00000 -0.00047 0.00006 -0.00041 0.40756 D39 0.43452 0.00001 0.00039 0.00012 0.00052 0.43504 D40 -0.66507 0.00000 -0.00011 -0.00006 -0.00018 -0.66524 D41 -1.50763 -0.00001 -0.00003 -0.00025 -0.00028 -1.50792 D42 -0.40776 0.00000 0.00045 -0.00007 0.00038 -0.40738 D43 -0.43463 -0.00001 -0.00038 -0.00013 -0.00051 -0.43514 D44 0.66524 0.00000 0.00010 0.00005 0.00015 0.66539 D45 -0.00243 0.00000 -0.00010 -0.00001 -0.00010 -0.00253 D46 -1.01757 0.00000 0.00025 -0.00002 0.00022 -1.01735 D47 1.01577 0.00000 -0.00018 0.00007 -0.00011 1.01566 D48 0.00062 0.00000 0.00017 0.00006 0.00022 0.00084 D49 1.01579 0.00000 -0.00018 0.00006 -0.00012 1.01567 D50 0.00064 0.00000 0.00016 0.00005 0.00022 0.00085 D51 -0.00243 0.00000 -0.00010 -0.00001 -0.00010 -0.00253 D52 -1.01758 0.00000 0.00025 -0.00002 0.00023 -1.01735 D53 -1.50761 -0.00001 -0.00004 -0.00025 -0.00029 -1.50790 D54 -0.40775 0.00000 0.00044 -0.00007 0.00037 -0.40738 D55 -0.43461 -0.00001 -0.00038 -0.00013 -0.00050 -0.43512 D56 0.66525 0.00000 0.00010 0.00006 0.00016 0.66540 D57 1.50750 0.00001 0.00004 0.00025 0.00029 1.50779 D58 0.40794 0.00000 -0.00047 0.00006 -0.00040 0.40754 D59 0.43447 0.00001 0.00039 0.00013 0.00052 0.43499 D60 -0.66509 0.00000 -0.00011 -0.00006 -0.00017 -0.66526 D61 0.00243 0.00000 0.00010 0.00001 0.00010 0.00253 D62 1.01755 0.00000 -0.00026 0.00002 -0.00024 1.01731 D63 -1.01575 0.00000 0.00018 -0.00007 0.00011 -1.01564 D64 -0.00063 0.00000 -0.00017 -0.00006 -0.00023 -0.00086 D65 -1.50453 -0.00001 0.00006 -0.00025 -0.00019 -1.50473 D66 -0.40501 0.00000 0.00066 -0.00002 0.00063 -0.40438 D67 -0.43632 -0.00001 -0.00074 -0.00024 -0.00098 -0.43730 D68 0.66320 0.00000 -0.00014 -0.00002 -0.00016 0.66305 D69 1.50463 0.00001 -0.00004 0.00025 0.00021 1.50484 D70 0.40481 0.00000 -0.00062 0.00003 -0.00059 0.40423 D71 0.43646 0.00001 0.00074 0.00024 0.00097 0.43744 D72 -0.66336 0.00000 0.00016 0.00002 0.00018 -0.66318 D73 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00009 D74 1.02205 0.00000 0.00009 0.00005 0.00014 1.02219 D75 -1.02210 0.00000 -0.00007 -0.00005 -0.00012 -1.02221 D76 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D77 -1.02338 0.00000 -0.00012 -0.00004 -0.00016 -1.02354 D78 0.00009 0.00000 -0.00002 0.00000 -0.00002 0.00007 D79 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D80 1.02341 0.00000 0.00010 0.00004 0.00014 1.02355 D81 1.02340 0.00000 0.00010 0.00004 0.00015 1.02354 D82 0.00010 0.00000 -0.00002 0.00000 -0.00002 0.00008 D83 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D84 -1.02336 0.00000 -0.00012 -0.00005 -0.00017 -1.02353 D85 -0.00009 0.00000 0.00001 0.00000 0.00001 -0.00007 D86 1.02207 0.00000 0.00009 0.00005 0.00013 1.02220 D87 -1.02209 0.00000 -0.00007 -0.00004 -0.00012 -1.02221 D88 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -1.50454 -0.00001 0.00004 -0.00024 -0.00020 -1.50474 D90 -0.43633 -0.00001 -0.00075 -0.00024 -0.00099 -0.43731 D91 -0.40502 0.00000 0.00065 -0.00002 0.00063 -0.40439 D92 0.66320 0.00000 -0.00014 -0.00002 -0.00016 0.66304 D93 1.50464 0.00001 -0.00005 0.00025 0.00020 1.50484 D94 0.43645 0.00001 0.00075 0.00024 0.00099 0.43744 D95 0.40483 0.00000 -0.00063 0.00003 -0.00060 0.40423 D96 -0.66336 0.00000 0.00017 0.00002 0.00019 -0.66317 D97 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D98 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D99 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D100 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D101 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D102 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D103 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 D106 3.14157 0.00000 0.00000 0.00000 -0.00001 3.14156 D107 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D108 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D109 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D111 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D112 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D113 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D114 -3.14157 0.00000 0.00002 -0.00001 0.00001 -3.14156 D115 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14155 D116 0.00004 0.00000 0.00003 -0.00001 0.00002 0.00005 D117 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D118 3.14158 0.00000 -0.00002 0.00001 -0.00001 3.14157 D119 -3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14159 D120 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002672 0.001800 NO RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-5.497756D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 16:25:12 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000012 -0.000111 0.139105 2 47 0 -0.000594 0.000188 6.647320 3 47 0 2.091553 0.001081 4.648087 4 47 0 -2.092394 -0.000872 4.647736 5 47 0 0.000622 -2.101048 4.651766 6 47 0 1.460969 -1.461933 2.255179 7 47 0 -1.459739 -1.463043 2.255007 8 47 0 -1.461431 1.461885 2.254773 9 47 0 1.459297 1.463015 2.255132 10 47 0 -0.001474 2.101243 4.651562 11 7 0 0.000211 -0.000275 -2.078376 12 6 0 -1.176810 -0.004561 -2.773024 13 6 0 1.177372 0.003903 -2.772792 14 6 0 -1.212499 -0.004794 -4.174225 15 1 0 -2.095052 -0.007827 -2.195273 16 6 0 1.213340 0.003946 -4.173986 17 1 0 2.095497 0.007250 -2.194856 18 6 0 0.000492 -0.000464 -4.889579 19 1 0 -2.168477 -0.008302 -4.686966 20 1 0 2.169424 0.007359 -4.686530 21 1 0 0.000593 -0.000513 -5.975358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.508215 0.000000 3 Ag 4.970469 2.893789 0.000000 4 Ag 4.970495 2.893781 4.183947 0.000000 5 Ag 4.977755 2.897833 2.964954 2.965042 0.000000 6 Ag 2.957898 4.854366 2.874726 4.526082 2.878317 7 Ag 2.957704 4.854129 4.525722 2.874604 2.878221 8 Ag 2.957909 4.854387 4.526101 2.874725 4.536261 9 Ag 2.957684 4.854118 2.874584 4.525708 4.535872 10 Ag 4.977747 2.897841 2.965038 2.964937 4.202292 11 N 2.217481 8.725696 7.044076 7.044116 7.050394 12 C 3.140918 9.493492 8.108952 7.477030 7.804428 13 C 3.140923 9.493478 7.476976 8.108985 7.806383 14 C 4.480509 10.889195 9.420720 8.865733 9.152270 15 H 3.136649 9.087258 8.022425 6.843012 7.460252 16 C 4.480513 10.889183 8.865677 9.420758 9.153992 17 H 3.136652 9.087228 6.842946 8.022441 7.463889 18 C 5.028684 11.536899 9.764200 9.764249 9.769837 19 H 5.290866 11.539750 10.261148 9.335015 9.813077 20 H 5.290866 11.539722 9.334944 10.261174 9.815949 21 H 6.114463 12.622678 10.827266 10.827313 10.832728 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.920709 0.000000 8 Ag 4.133900 2.924928 0.000000 9 Ag 2.924948 4.133109 2.920728 0.000000 10 Ag 4.536255 4.535874 2.878342 2.878205 0.000000 11 N 4.801037 4.800974 4.801092 4.800983 7.050422 12 C 5.862136 5.242929 5.245018 5.863889 7.806427 13 C 5.244959 5.863877 5.862201 5.242948 7.804457 14 C 7.113924 6.597169 6.598873 7.115447 9.154042 15 H 5.879305 4.725067 4.729105 5.882421 7.463940 16 C 6.598809 7.115431 7.113995 6.597191 9.152307 17 H 4.729052 5.882409 5.879361 4.725081 7.460263 18 C 7.437503 7.437508 7.437570 7.437525 9.769880 19 H 7.967390 7.128083 7.130856 7.969833 9.816017 20 H 7.130782 7.969808 7.967461 7.128105 9.813109 21 H 8.485881 8.485898 8.485940 8.485911 10.832766 11 12 13 14 15 11 N 0.000000 12 C 1.366723 0.000000 13 C 1.366726 2.354198 0.000000 14 C 2.421419 1.401656 2.770483 0.000000 15 H 2.098535 1.084885 3.323015 2.166832 0.000000 16 C 2.421421 2.770485 1.401655 2.425855 3.854984 17 H 2.098535 3.323012 1.084885 3.854982 4.190576 18 C 2.811203 2.421955 2.421953 1.408225 3.413304 19 H 3.392346 2.155596 3.854727 1.084808 2.492775 20 H 3.392346 3.854728 2.155591 3.420527 4.938861 21 H 3.896982 3.411926 3.411929 2.171564 4.322132 16 17 18 19 20 16 C 0.000000 17 H 2.166834 0.000000 18 C 1.408224 3.413304 0.000000 19 H 3.420524 4.938859 2.178426 0.000000 20 H 1.084808 2.492771 2.178430 4.337929 0.000000 21 H 2.171570 4.322138 1.085779 2.522871 2.522888 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1332364 0.0564461 0.0559708 Leave Link 202 at Sun Jul 20 16:25:23 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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.1143645093 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 16:25:34 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= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27983. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 16:26:01 2008, MaxMem= 1009254400 cpu: 64.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 16:26:12 2008, MaxMem= 1009254400 cpu: 0.4 (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 Sun Jul 20 16:26:24 2008, MaxMem= 1009254400 cpu: 2.6 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.81037651381 DIIS: error= 3.83D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81037651381 IErMin= 1 ErrMin= 3.83D-05 ErrMax= 3.83D-05 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 2.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.68D-04 OVMax= 2.11D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 E= -1705.81037698040 Delta-E= -0.000000466586 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.81037698040 IErMin= 2 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 1.57D-08 BMatP= 2.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-01 0.940D+00 Coeff: 0.602D-01 0.940D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=9.40D-05 DE=-4.67D-07 OVMax= 1.93D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.01D+00 E= -1705.81037694410 Delta-E= 0.000000036298 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1705.81037698040 IErMin= 2 ErrMin= 1.11D-05 ErrMax= 2.31D-05 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 1.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-01 0.647D+00 0.368D+00 Coeff: -0.146D-01 0.647D+00 0.368D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=6.45D-05 DE= 3.63D-08 OVMax= 1.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.09D-07 CP: 1.00D+00 1.04D+00 4.87D-01 E= -1705.81037700464 Delta-E= -0.000000060540 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.81037700464 IErMin= 4 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 1.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.338D+00 0.221D+00 0.454D+00 Coeff: -0.126D-01 0.338D+00 0.221D+00 0.454D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=9.54D-06 DE=-6.05D-08 OVMax= 2.89D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.00D-07 CP: 1.00D+00 1.04D+00 5.29D-01 6.60D-01 E= -1705.81037700324 Delta-E= 0.000000001398 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1705.81037700464 IErMin= 5 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 1.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-02 0.101D+00 0.829D-01 0.285D+00 0.536D+00 Coeff: -0.506D-02 0.101D+00 0.829D-01 0.285D+00 0.536D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=4.70D-06 DE= 1.40D-09 OVMax= 1.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.04D+00 4.88D-01 7.46D-01 7.57D-01 E= -1705.81037700214 Delta-E= 0.000000001102 Rises=F Damp=F DIIS: error= 8.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -1705.81037700464 IErMin= 6 ErrMin= 8.20D-07 ErrMax= 8.20D-07 EMaxC= 1.00D-01 BMatC= 8.34D-11 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.258D-01 0.281D-01 0.115D+00 0.402D+00 0.431D+00 Coeff: -0.201D-02 0.258D-01 0.281D-01 0.115D+00 0.402D+00 0.431D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.91D-08 MaxDP=2.14D-06 DE= 1.10D-09 OVMax= 9.48D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 1.04D+00 5.10D-01 7.17D-01 8.39D-01 CP: 6.50D-01 E= -1705.81037700190 Delta-E= 0.000000000238 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 4 EnMin= -1705.81037700464 IErMin= 7 ErrMin= 2.13D-07 ErrMax= 2.13D-07 EMaxC= 1.00D-01 BMatC= 5.07D-12 BMatP= 8.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03-0.872D-02-0.702D-03 0.135D-01 0.143D+00 0.242D+00 Coeff-Com: 0.611D+00 Coeff: -0.113D-03-0.872D-02-0.702D-03 0.135D-01 0.143D+00 0.242D+00 Coeff: 0.611D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=5.13D-07 DE= 2.38D-10 OVMax= 1.10D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 1.00D+00 1.04D+00 5.11D-01 7.18D-01 8.65D-01 CP: 6.91D-01 8.17D-01 E= -1705.81037700100 Delta-E= 0.000000000904 Rises=F Damp=F DIIS: error= 5.13D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 4 EnMin= -1705.81037700464 IErMin= 8 ErrMin= 5.13D-08 ErrMax= 5.13D-08 EMaxC= 1.00D-01 BMatC= 4.65D-13 BMatP= 5.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.506D-02-0.280D-02-0.487D-02 0.937D-02 0.586D-01 Coeff-Com: 0.282D+00 0.663D+00 Coeff: 0.139D-03-0.506D-02-0.280D-02-0.487D-02 0.937D-02 0.586D-01 Coeff: 0.282D+00 0.663D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.56D-09 MaxDP=1.91D-07 DE= 9.04D-10 OVMax= 7.69D-07 SCF Done: E(RB+HF-LYP) = -1705.81037700 A.U. after 8 cycles Convg = 0.7562D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867323302555D+02 PE=-1.021656461214D+04 EE= 4.441907540374D+03 Leave Link 502 at Sun Jul 20 16:31:59 2008, MaxMem= 1009254400 cpu: 1289.0 (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= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27983. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 16:32:35 2008, MaxMem= 1009254400 cpu: 97.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 16:32:46 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 Sun Jul 20 16:35:27 2008, MaxMem= 1009254400 cpu: 598.5 (Enter /share/apps//g03/l716.exe) Dipole =-7.28796808D-04-1.57074982D-04 8.03721639D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000566 0.000000089 -0.000188129 2 47 0.000000208 0.000000164 0.000003413 3 47 -0.000043066 -0.000000897 -0.000018035 4 47 0.000042929 0.000000377 -0.000018494 5 47 -0.000000729 0.000015788 -0.000008663 6 47 0.000007088 -0.000001261 0.000032032 7 47 -0.000008309 -0.000002704 0.000031512 8 47 -0.000006087 0.000001732 0.000032408 9 47 0.000008097 0.000002758 0.000030756 10 47 0.000000154 -0.000015841 -0.000008561 11 7 0.000001896 -0.000000599 0.000262500 12 6 -0.000179103 -0.000000139 -0.000171224 13 6 0.000177037 0.000000633 -0.000169714 14 6 0.000037274 -0.000000128 0.000096568 15 1 0.000021323 0.000000228 0.000022979 16 6 -0.000035898 -0.000000776 0.000097899 17 1 -0.000021012 -0.000000569 0.000022750 18 6 -0.000001443 0.000000826 -0.000062057 19 1 -0.000008890 0.000001100 -0.000002620 20 1 0.000008419 0.000000405 -0.000003401 21 1 0.000000676 -0.000001186 0.000018083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262500 RMS 0.000064612 Leave Link 716 at Sun Jul 20 16:35:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137432 RMS 0.000018364 Search for a local minimum. Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 Trust test= 1.40D+00 RLast= 1.07D-02 DXMaxT set to 7.26D-01 Eigenvalues --- 0.00230 0.00678 0.01214 0.01339 0.01619 Eigenvalues --- 0.02057 0.02064 0.02098 0.02114 0.02142 Eigenvalues --- 0.02179 0.02211 0.02350 0.02920 0.02926 Eigenvalues --- 0.03468 0.03483 0.03617 0.03643 0.03697 Eigenvalues --- 0.04418 0.04421 0.04579 0.05515 0.05530 Eigenvalues --- 0.05533 0.05586 0.05589 0.06144 0.06350 Eigenvalues --- 0.07456 0.07461 0.09043 0.11367 0.11374 Eigenvalues --- 0.12691 0.12936 0.16000 0.16000 0.16000 Eigenvalues --- 0.16097 0.17668 0.22000 0.22799 0.24406 Eigenvalues --- 0.25000 0.33176 0.33607 0.33949 0.33968 Eigenvalues --- 0.35475 0.41047 0.44241 0.46004 0.46688 Eigenvalues --- 0.54826 0.701481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.16123305D-07. Quartic linear search produced a step of 0.29520. Iteration 1 RMS(Cart)= 0.00024159 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.58962 0.00002 0.00081 0.00078 0.00158 5.59120 R2 5.58925 0.00002 0.00083 0.00076 0.00159 5.59084 R3 5.58964 0.00002 0.00081 0.00078 0.00159 5.59123 R4 5.58921 0.00002 0.00083 0.00078 0.00160 5.59081 R5 4.19043 -0.00011 -0.00030 -0.00119 -0.00148 4.18895 R6 5.46847 -0.00001 -0.00043 0.00038 -0.00005 5.46842 R7 5.46845 -0.00001 -0.00044 0.00038 -0.00006 5.46839 R8 5.47611 0.00000 -0.00014 0.00029 0.00015 5.47626 R9 5.47613 0.00000 -0.00013 0.00029 0.00017 5.47629 R10 5.60295 -0.00001 0.00056 -0.00147 -0.00091 5.60204 R11 5.43245 -0.00001 -0.00014 -0.00016 -0.00031 5.43214 R12 5.43218 -0.00001 -0.00014 -0.00015 -0.00028 5.43189 R13 5.60311 -0.00002 0.00057 -0.00147 -0.00090 5.60221 R14 5.60312 -0.00002 0.00056 -0.00148 -0.00092 5.60220 R15 5.43221 -0.00001 -0.00014 -0.00016 -0.00030 5.43192 R16 5.43244 -0.00001 -0.00014 -0.00015 -0.00029 5.43215 R17 5.60292 -0.00001 0.00056 -0.00147 -0.00091 5.60201 R18 5.43923 0.00000 0.00005 -0.00023 -0.00018 5.43905 R19 5.43905 0.00000 0.00005 -0.00025 -0.00020 5.43885 R20 5.51934 0.00000 -0.00059 0.00019 -0.00039 5.51895 R21 5.52735 0.00000 -0.00059 0.00013 -0.00046 5.52689 R22 5.52731 0.00000 -0.00059 0.00014 -0.00045 5.52687 R23 5.51938 0.00000 -0.00059 0.00018 -0.00040 5.51897 R24 5.43928 0.00000 0.00004 -0.00025 -0.00021 5.43907 R25 5.43902 0.00000 0.00005 -0.00024 -0.00019 5.43883 R26 2.58273 0.00014 -0.00005 0.00017 0.00013 2.58286 R27 2.58274 0.00014 -0.00004 0.00017 0.00013 2.58286 R28 2.64875 -0.00007 0.00002 -0.00010 -0.00007 2.64867 R29 2.05014 -0.00001 0.00000 -0.00001 -0.00001 2.05013 R30 2.64874 -0.00007 0.00002 -0.00010 -0.00007 2.64867 R31 2.05013 -0.00001 0.00000 -0.00001 -0.00001 2.05013 R32 2.66116 0.00002 0.00000 0.00002 0.00001 2.66117 R33 2.04999 0.00001 0.00000 0.00001 0.00001 2.05000 R34 2.66116 0.00002 0.00000 0.00002 0.00001 2.66117 R35 2.04999 0.00001 0.00000 0.00001 0.00001 2.05000 R36 2.05182 -0.00002 0.00001 -0.00003 -0.00002 2.05180 A1 1.54741 -0.00001 -0.00050 -0.00021 -0.00071 1.54670 A2 2.36787 0.00000 0.00024 0.00011 0.00035 2.36822 A3 1.54717 -0.00001 -0.00049 -0.00021 -0.00070 1.54647 A4 2.36799 0.00000 0.00025 0.00011 0.00035 2.36835 A5 2.36791 0.00000 0.00025 0.00011 0.00036 2.36827 A6 2.36802 0.00000 0.00024 0.00011 0.00035 2.36837 A7 1.61604 -0.00001 0.00025 -0.00065 -0.00040 1.61564 A8 1.62228 0.00000 0.00039 -0.00071 -0.00032 1.62196 A9 2.00020 0.00001 -0.00017 0.00044 0.00027 2.00048 A10 2.00012 0.00001 -0.00017 0.00044 0.00027 2.00039 A11 1.77879 0.00000 -0.00004 0.00013 0.00009 1.77888 A12 1.57517 0.00000 0.00012 -0.00005 0.00008 1.57525 A13 1.77890 0.00000 -0.00005 0.00013 0.00008 1.77898 A14 2.00012 0.00001 -0.00017 0.00044 0.00027 2.00039 A15 2.00022 0.00001 -0.00017 0.00044 0.00027 2.00049 A16 1.77890 0.00000 -0.00005 0.00013 0.00008 1.77899 A17 1.57517 0.00000 0.00013 -0.00004 0.00008 1.57525 A18 1.77879 0.00000 -0.00004 0.00013 0.00009 1.77887 A19 1.99609 0.00000 -0.00031 0.00048 0.00018 1.99627 A20 1.99599 0.00000 -0.00031 0.00049 0.00018 1.99617 A21 1.56642 0.00000 -0.00012 0.00005 -0.00008 1.56634 A22 1.77177 0.00000 -0.00021 0.00020 -0.00001 1.77176 A23 1.77189 0.00000 -0.00021 0.00020 -0.00001 1.77188 A24 2.04017 0.00000 0.00028 0.00000 0.00028 2.04044 A25 2.04295 0.00000 0.00032 -0.00003 0.00029 2.04324 A26 1.79220 0.00000 0.00009 -0.00019 -0.00010 1.79210 A27 1.79442 0.00000 0.00018 -0.00021 -0.00004 1.79439 A28 1.57060 0.00000 0.00001 0.00000 0.00001 1.57061 A29 2.04036 0.00000 0.00027 0.00000 0.00027 2.04063 A30 2.04311 0.00000 0.00032 -0.00002 0.00029 2.04340 A31 1.79245 0.00000 0.00009 -0.00019 -0.00010 1.79235 A32 1.79469 0.00000 0.00017 -0.00021 -0.00004 1.79465 A33 1.57099 0.00000 -0.00001 0.00000 -0.00001 1.57099 A34 2.04018 0.00000 0.00028 -0.00001 0.00027 2.04045 A35 2.04292 0.00000 0.00033 -0.00003 0.00030 2.04322 A36 1.79218 0.00000 0.00009 -0.00019 -0.00010 1.79209 A37 1.57061 0.00000 0.00001 0.00000 0.00000 1.57061 A38 1.79442 0.00000 0.00018 -0.00022 -0.00004 1.79438 A39 2.04037 0.00000 0.00027 0.00000 0.00027 2.04063 A40 2.04312 0.00000 0.00032 -0.00003 0.00029 2.04341 A41 1.79246 0.00000 0.00009 -0.00019 -0.00011 1.79235 A42 1.57098 0.00000 -0.00001 0.00000 0.00000 1.57098 A43 1.79468 0.00000 0.00017 -0.00022 -0.00004 1.79464 A44 1.99609 0.00000 -0.00031 0.00049 0.00018 1.99627 A45 1.99599 0.00000 -0.00031 0.00049 0.00018 1.99617 A46 1.56642 0.00000 -0.00013 0.00004 -0.00008 1.56634 A47 1.77189 0.00000 -0.00021 0.00020 -0.00001 1.77188 A48 1.77177 0.00000 -0.00021 0.00020 -0.00001 1.77177 A49 2.10386 0.00001 0.00000 0.00002 0.00002 2.10388 A50 2.10386 0.00001 0.00000 0.00002 0.00002 2.10388 A51 2.07547 -0.00001 0.00001 -0.00005 -0.00004 2.07543 A52 2.12942 -0.00002 0.00001 -0.00002 -0.00001 2.12941 A53 2.04683 -0.00002 0.00005 -0.00011 -0.00006 2.04676 A54 2.10694 0.00004 -0.00006 0.00014 0.00008 2.10701 A55 2.12942 -0.00002 0.00001 -0.00002 -0.00001 2.12941 A56 2.04682 -0.00002 0.00005 -0.00011 -0.00006 2.04676 A57 2.10694 0.00004 -0.00006 0.00013 0.00008 2.10702 A58 2.07817 0.00003 -0.00001 0.00006 0.00004 2.07822 A59 2.08856 -0.00002 0.00000 -0.00003 -0.00003 2.08853 A60 2.11645 -0.00001 0.00002 -0.00003 -0.00001 2.11644 A61 2.07817 0.00003 -0.00001 0.00006 0.00005 2.07822 A62 2.08856 -0.00001 0.00000 -0.00003 -0.00003 2.08852 A63 2.11646 -0.00001 0.00002 -0.00003 -0.00001 2.11644 A64 2.07571 0.00001 0.00000 -0.00003 -0.00002 2.07569 A65 2.10373 0.00000 0.00000 0.00002 0.00001 2.10374 A66 2.10374 0.00000 0.00000 0.00001 0.00001 2.10375 D1 -0.61554 0.00000 -0.00014 0.00016 0.00002 -0.61552 D2 0.61768 0.00000 0.00023 -0.00017 0.00006 0.61773 D3 2.52609 0.00000 -0.00015 0.00016 0.00001 2.52610 D4 -2.52388 0.00000 0.00022 -0.00017 0.00005 -2.52383 D5 0.61562 0.00000 0.00014 -0.00015 -0.00001 0.61561 D6 -0.61782 0.00000 -0.00022 0.00018 -0.00005 -0.61787 D7 -2.52600 0.00000 0.00013 -0.00015 -0.00002 -2.52602 D8 2.52374 0.00000 -0.00023 0.00018 -0.00005 2.52369 D9 -0.61549 0.00000 -0.00015 0.00015 0.00000 -0.61549 D10 0.61771 0.00000 0.00023 -0.00019 0.00004 0.61775 D11 2.52607 0.00000 -0.00014 0.00015 0.00001 2.52608 D12 -2.52392 0.00000 0.00023 -0.00018 0.00005 -2.52387 D13 0.61565 0.00000 0.00014 -0.00015 -0.00001 0.61563 D14 -0.61781 0.00000 -0.00023 0.00018 -0.00005 -0.61786 D15 -2.52592 0.00000 0.00015 -0.00016 -0.00001 -2.52592 D16 2.52381 0.00000 -0.00022 0.00018 -0.00004 2.52377 D17 2.35233 0.00000 0.00004 0.00005 0.00009 2.35242 D18 -0.78926 0.00000 0.00004 0.00004 0.00009 -0.78917 D19 0.78302 0.00000 0.00005 0.00004 0.00008 0.78311 D20 -2.35857 0.00000 0.00005 0.00003 0.00008 -2.35849 D21 -0.78921 0.00000 0.00004 0.00005 0.00008 -0.78913 D22 2.35238 0.00000 0.00004 0.00004 0.00008 2.35246 D23 -2.35861 0.00000 0.00003 0.00004 0.00007 -2.35854 D24 0.78298 0.00000 0.00003 0.00003 0.00007 0.78305 D25 -0.59389 0.00000 0.00011 -0.00017 -0.00006 -0.59395 D26 0.59376 0.00000 -0.00011 0.00017 0.00007 0.59383 D27 0.59378 0.00000 -0.00010 0.00017 0.00007 0.59384 D28 -0.59387 0.00000 0.00011 -0.00018 -0.00007 -0.59394 D29 0.59080 0.00000 -0.00017 0.00020 0.00003 0.59083 D30 -0.59069 0.00000 0.00017 -0.00020 -0.00003 -0.59072 D31 0.59080 0.00000 -0.00017 0.00020 0.00003 0.59082 D32 -0.59069 0.00000 0.00017 -0.00020 -0.00003 -0.59073 D33 -1.01564 0.00000 0.00003 -0.00013 -0.00009 -1.01573 D34 -0.00085 0.00000 -0.00006 0.00001 -0.00005 -0.00090 D35 0.00253 0.00000 0.00003 -0.00003 0.00001 0.00254 D36 1.01731 0.00000 -0.00007 0.00011 0.00004 1.01736 D37 1.50784 0.00000 0.00008 0.00021 0.00030 1.50814 D38 0.40756 0.00000 -0.00012 0.00024 0.00012 0.40768 D39 0.43504 0.00000 0.00015 -0.00004 0.00012 0.43515 D40 -0.66524 0.00000 -0.00005 -0.00001 -0.00006 -0.66530 D41 -1.50792 0.00000 -0.00008 -0.00022 -0.00030 -1.50822 D42 -0.40738 0.00000 0.00011 -0.00024 -0.00012 -0.40751 D43 -0.43514 0.00000 -0.00015 0.00003 -0.00012 -0.43526 D44 0.66539 0.00000 0.00004 0.00001 0.00006 0.66545 D45 -0.00253 0.00000 -0.00003 0.00003 -0.00001 -0.00254 D46 -1.01735 0.00000 0.00007 -0.00011 -0.00005 -1.01739 D47 1.01566 0.00000 -0.00003 0.00013 0.00010 1.01575 D48 0.00084 0.00000 0.00007 -0.00001 0.00006 0.00090 D49 1.01567 0.00000 -0.00003 0.00012 0.00009 1.01576 D50 0.00085 0.00000 0.00006 -0.00001 0.00005 0.00091 D51 -0.00253 0.00000 -0.00003 0.00003 -0.00001 -0.00254 D52 -1.01735 0.00000 0.00007 -0.00011 -0.00004 -1.01739 D53 -1.50790 0.00000 -0.00009 -0.00022 -0.00030 -1.50820 D54 -0.40738 0.00000 0.00011 -0.00024 -0.00013 -0.40751 D55 -0.43512 0.00000 -0.00015 0.00003 -0.00012 -0.43524 D56 0.66540 0.00000 0.00005 0.00001 0.00006 0.66546 D57 1.50779 0.00001 0.00009 0.00022 0.00031 1.50810 D58 0.40754 0.00000 -0.00012 0.00024 0.00012 0.40766 D59 0.43499 0.00000 0.00015 -0.00003 0.00013 0.43512 D60 -0.66526 0.00000 -0.00005 -0.00001 -0.00006 -0.66532 D61 0.00253 0.00000 0.00003 -0.00003 0.00001 0.00254 D62 1.01731 0.00000 -0.00007 0.00011 0.00004 1.01735 D63 -1.01564 0.00000 0.00003 -0.00013 -0.00009 -1.01573 D64 -0.00086 0.00000 -0.00007 0.00001 -0.00006 -0.00091 D65 -1.50473 0.00000 -0.00006 -0.00025 -0.00031 -1.50504 D66 -0.40438 0.00000 0.00019 -0.00027 -0.00009 -0.40447 D67 -0.43730 0.00000 -0.00029 0.00005 -0.00024 -0.43754 D68 0.66305 0.00000 -0.00005 0.00003 -0.00002 0.66303 D69 1.50484 0.00000 0.00006 0.00024 0.00030 1.50514 D70 0.40423 0.00000 -0.00017 0.00026 0.00009 0.40432 D71 0.43744 0.00000 0.00029 -0.00006 0.00023 0.43766 D72 -0.66318 0.00000 0.00005 -0.00003 0.00002 -0.66316 D73 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00009 D74 1.02219 0.00000 0.00004 0.00000 0.00004 1.02222 D75 -1.02221 0.00000 -0.00003 0.00000 -0.00003 -1.02224 D76 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D77 -1.02354 0.00000 -0.00005 0.00002 -0.00002 -1.02357 D78 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00007 D79 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D80 1.02355 0.00000 0.00004 -0.00002 0.00002 1.02357 D81 1.02354 0.00000 0.00004 -0.00001 0.00003 1.02357 D82 0.00008 0.00000 -0.00001 0.00000 0.00000 0.00007 D83 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D84 -1.02353 0.00000 -0.00005 0.00002 -0.00003 -1.02356 D85 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D86 1.02220 0.00000 0.00004 -0.00001 0.00003 1.02223 D87 -1.02221 0.00000 -0.00003 0.00001 -0.00003 -1.02224 D88 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -1.50474 0.00000 -0.00006 -0.00024 -0.00030 -1.50504 D90 -0.43731 0.00000 -0.00029 0.00006 -0.00023 -0.43754 D91 -0.40439 0.00000 0.00019 -0.00027 -0.00008 -0.40447 D92 0.66304 0.00000 -0.00005 0.00003 -0.00001 0.66303 D93 1.50484 0.00000 0.00006 0.00024 0.00030 1.50514 D94 0.43744 0.00000 0.00029 -0.00006 0.00023 0.43767 D95 0.40423 0.00000 -0.00018 0.00026 0.00009 0.40432 D96 -0.66317 0.00000 0.00006 -0.00004 0.00002 -0.66315 D97 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D98 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D101 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D102 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D106 3.14156 0.00000 0.00000 0.00001 0.00000 3.14156 D107 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D108 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 D109 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D110 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D111 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D112 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D113 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D114 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D115 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D116 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D117 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D118 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D119 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D120 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001852 0.001800 NO RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-2.492248D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 16:35:50 2008, MaxMem= 1009254400 cpu: 2.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000018 -0.000107 0.138125 2 47 0 -0.000595 0.000180 6.648041 3 47 0 2.091132 0.001143 4.648405 4 47 0 -2.091970 -0.000944 4.648059 5 47 0 0.000687 -2.100792 4.652090 6 47 0 1.460912 -1.461753 2.255525 7 47 0 -1.459589 -1.462969 2.255358 8 47 0 -1.461365 1.461722 2.255131 9 47 0 1.459149 1.462951 2.255482 10 47 0 -0.001543 2.100985 4.651894 11 7 0 0.000209 -0.000275 -2.078571 12 6 0 -1.176857 -0.004505 -2.773278 13 6 0 1.177415 0.003849 -2.773042 14 6 0 -1.212497 -0.004738 -4.174442 15 1 0 -2.095070 -0.007727 -2.195489 16 6 0 1.213338 0.003888 -4.174199 17 1 0 2.095511 0.007154 -2.195067 18 6 0 0.000493 -0.000470 -4.889812 19 1 0 -2.168479 -0.008198 -4.687185 20 1 0 2.169426 0.007260 -4.686744 21 1 0 0.000597 -0.000528 -5.975580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.509916 0.000000 3 Ag 4.971473 2.893763 0.000000 4 Ag 4.971496 2.893748 4.183102 0.000000 5 Ag 4.978831 2.897914 2.964474 2.964556 0.000000 6 Ag 2.958735 4.854631 2.874564 4.525611 2.878220 7 Ag 2.958546 4.854393 4.525253 2.874446 2.878115 8 Ag 2.958749 4.854648 4.525625 2.874571 4.535914 9 Ag 2.958532 4.854392 2.874433 4.525247 4.535538 10 Ag 4.978825 2.897929 2.964564 2.964457 4.201778 11 N 2.216696 8.726612 7.044443 7.044485 7.050814 12 C 3.140260 9.494464 8.109325 7.477545 7.804941 13 C 3.140264 9.494447 7.477484 8.109356 7.806843 14 C 4.479772 10.890127 9.421073 8.866229 9.152755 15 H 3.136089 9.088174 8.022672 6.843552 7.460728 16 C 4.479775 10.890111 8.866165 9.421111 9.154429 17 H 3.136092 9.088138 6.843476 8.022683 7.464267 18 C 5.027937 11.537853 9.764649 9.764701 9.770325 19 H 5.290170 11.540673 10.261462 9.335560 9.813576 20 H 5.290170 11.540641 9.335480 10.261487 9.816371 21 H 6.113705 12.623621 10.827715 10.827768 10.833212 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.920501 0.000000 8 Ag 4.133571 2.924692 0.000000 9 Ag 2.924705 4.132801 2.920514 0.000000 10 Ag 4.535908 4.535532 2.878230 2.878107 0.000000 11 N 4.801455 4.801399 4.801522 4.801412 7.050848 12 C 5.862615 5.243495 5.245538 5.864331 7.806896 13 C 5.245460 5.864313 5.862686 5.243511 7.804973 14 C 7.114386 6.597713 6.599383 7.115878 9.154489 15 H 5.879688 4.725633 4.729576 5.882730 7.464327 16 C 6.599299 7.115857 7.114465 6.597733 9.152796 17 H 4.729500 5.882711 5.879745 4.725641 7.460739 18 C 7.438012 7.438024 7.438095 7.438045 9.770377 19 H 7.967843 7.128660 7.131369 7.970231 9.816448 20 H 7.131276 7.970202 7.967920 7.128677 9.813611 21 H 8.486389 8.486414 8.486467 8.486432 10.833262 11 12 13 14 15 11 N 0.000000 12 C 1.366791 0.000000 13 C 1.366793 2.354287 0.000000 14 C 2.421435 1.401617 2.770501 0.000000 15 H 2.098552 1.084881 3.323081 2.166841 0.000000 16 C 2.421437 2.770502 1.401617 2.425850 3.854996 17 H 2.098551 3.323079 1.084881 3.854994 4.190608 18 C 2.811241 2.421959 2.421958 1.408232 3.413329 19 H 3.392364 2.155544 3.854749 1.084813 2.492777 20 H 3.392363 3.854750 2.155540 3.420526 4.938877 21 H 3.897009 3.411914 3.411916 2.171570 4.322148 16 17 18 19 20 16 C 0.000000 17 H 2.166842 0.000000 18 C 1.408231 3.413329 0.000000 19 H 3.420524 4.938876 2.178429 0.000000 20 H 1.084813 2.492774 2.178432 4.337932 0.000000 21 H 2.171574 4.322153 1.085768 2.522877 2.522891 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1332676 0.0564382 0.0559638 Leave Link 202 at Sun Jul 20 16:36:02 2008, MaxMem= 1009254400 cpu: 1.5 (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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.1160683689 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 16:36:13 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= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 16:36:40 2008, MaxMem= 1009254400 cpu: 64.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 16:36:51 2008, MaxMem= 1009254400 cpu: 0.4 (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 Sun Jul 20 16:37:04 2008, MaxMem= 1009254400 cpu: 5.4 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.81037720188 DIIS: error= 1.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81037720188 IErMin= 1 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 7.62D-08 BMatP= 7.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.60D-06 MaxDP=1.95D-04 OVMax= 1.78D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.60D-06 CP: 1.00D+00 E= -1705.81037730300 Delta-E= -0.000000101119 Rises=F Damp=F DIIS: error= 7.18D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.81037730300 IErMin= 2 ErrMin= 7.18D-06 ErrMax= 7.18D-06 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 7.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D+00 0.837D+00 Coeff: 0.163D+00 0.837D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=6.04D-05 DE=-1.01D-07 OVMax= 2.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.40D-06 CP: 1.00D+00 8.81D-01 E= -1705.81037725681 Delta-E= 0.000000046186 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1705.81037730300 IErMin= 2 ErrMin= 7.18D-06 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-01 0.631D+00 0.359D+00 Coeff: 0.107D-01 0.631D+00 0.359D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=4.62D-05 DE= 4.62D-08 OVMax= 1.77D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.79D-07 CP: 1.00D+00 9.56D-01 4.28D-01 E= -1705.81037732371 Delta-E= -0.000000066895 Rises=F Damp=F DIIS: error= 3.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.81037732371 IErMin= 4 ErrMin= 3.86D-06 ErrMax= 3.86D-06 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.364D+00 0.242D+00 0.405D+00 Coeff: -0.118D-01 0.364D+00 0.242D+00 0.405D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=1.11D-05 DE=-6.69D-08 OVMax= 2.79D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 9.68D-01 4.60D-01 5.08D-01 E= -1705.81037732719 Delta-E= -0.000000003482 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.81037732719 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 2.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.726D-02 0.172D+00 0.118D+00 0.237D+00 0.481D+00 Coeff: -0.726D-02 0.172D+00 0.118D+00 0.237D+00 0.481D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.25D-08 MaxDP=4.18D-06 DE=-3.48D-09 OVMax= 6.23D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.63D-08 CP: 1.00D+00 9.71D-01 4.43D-01 5.21D-01 9.07D-01 E= -1705.81037732807 Delta-E= -0.000000000880 Rises=F Damp=F DIIS: error= 5.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.81037732807 IErMin= 6 ErrMin= 5.96D-07 ErrMax= 5.96D-07 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-02 0.501D-01 0.368D-01 0.757D-01 0.289D+00 0.551D+00 Coeff: -0.265D-02 0.501D-01 0.368D-01 0.757D-01 0.289D+00 0.551D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=1.66D-06 DE=-8.80D-10 OVMax= 2.14D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 1.00D+00 9.71D-01 4.46D-01 5.29D-01 9.06D-01 CP: 8.39D-01 E= -1705.81037732945 Delta-E= -0.000000001383 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.81037732945 IErMin= 7 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-04-0.676D-02-0.203D-02-0.404D-02 0.900D-01 0.358D+00 Coeff-Com: 0.565D+00 Coeff: -0.850D-04-0.676D-02-0.203D-02-0.404D-02 0.900D-01 0.358D+00 Coeff: 0.565D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=3.55D-07 DE=-1.38D-09 OVMax= 1.12D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.47D-09 CP: 1.00D+00 9.71D-01 4.49D-01 5.24D-01 9.43D-01 CP: 8.65D-01 7.58D-01 E= -1705.81037733251 Delta-E= -0.000000003060 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1705.81037733251 IErMin= 8 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 3.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.605D-02-0.336D-02-0.522D-02 0.174D-01 0.122D+00 Coeff-Com: 0.253D+00 0.622D+00 Coeff: 0.115D-03-0.605D-02-0.336D-02-0.522D-02 0.174D-01 0.122D+00 Coeff: 0.253D+00 0.622D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.01D-09 MaxDP=1.52D-07 DE=-3.06D-09 OVMax= 4.00D-07 SCF Done: E(RB+HF-LYP) = -1705.81037733 A.U. after 8 cycles Convg = 0.4013D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867322229147D+02 PE=-1.021656814556D+04 EE= 4.441909476946D+03 Leave Link 502 at Sun Jul 20 16:42:35 2008, MaxMem= 1009254400 cpu: 1271.5 (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= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 16:43:12 2008, MaxMem= 1009254400 cpu: 105.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 16:43:23 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 Sun Jul 20 16:46:06 2008, MaxMem= 1009254400 cpu: 604.2 (Enter /share/apps//g03/l716.exe) Dipole =-7.24297536D-04-1.53909480D-04 8.03552322D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000560 0.000000131 -0.000038386 2 47 0.000000369 0.000000321 0.000003527 3 47 -0.000022721 -0.000000655 -0.000009371 4 47 0.000022306 0.000000540 -0.000009993 5 47 -0.000000504 -0.000002442 -0.000000465 6 47 0.000004560 -0.000000385 0.000007742 7 47 -0.000006005 -0.000001493 0.000006866 8 47 -0.000003984 0.000000426 0.000007870 9 47 0.000005792 0.000001557 0.000006545 10 47 0.000000463 0.000002176 -0.000000041 11 7 0.000001551 -0.000000487 0.000135275 12 6 -0.000124896 0.000000002 -0.000122748 13 6 0.000123221 0.000000501 -0.000121562 14 6 0.000027427 -0.000000141 0.000066154 15 1 0.000016603 0.000000268 0.000018947 16 6 -0.000026302 -0.000000694 0.000067138 17 1 -0.000016359 -0.000000525 0.000018757 18 6 -0.000001115 0.000000777 -0.000040243 19 1 -0.000005777 0.000000860 -0.000003439 20 1 0.000005416 0.000000115 -0.000004043 21 1 0.000000516 -0.000000852 0.000011469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135275 RMS 0.000038910 Leave Link 716 at Sun Jul 20 16:46:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095511 RMS 0.000011507 Search for a local minimum. Step number 16 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Trust test= 1.33D+00 RLast= 4.60D-03 DXMaxT set to 7.26D-01 Eigenvalues --- 0.00230 0.00667 0.01134 0.01339 0.01617 Eigenvalues --- 0.02057 0.02064 0.02098 0.02114 0.02142 Eigenvalues --- 0.02179 0.02211 0.02350 0.02920 0.02926 Eigenvalues --- 0.03466 0.03480 0.03616 0.03643 0.03698 Eigenvalues --- 0.04310 0.04418 0.04421 0.05514 0.05530 Eigenvalues --- 0.05532 0.05586 0.05589 0.06144 0.06350 Eigenvalues --- 0.07456 0.07461 0.08833 0.11366 0.11373 Eigenvalues --- 0.12720 0.12936 0.16000 0.16000 0.16000 Eigenvalues --- 0.16094 0.17530 0.22000 0.22707 0.24433 Eigenvalues --- 0.25000 0.33176 0.33607 0.33937 0.33968 Eigenvalues --- 0.35494 0.41047 0.44203 0.46004 0.46615 Eigenvalues --- 0.54826 0.662081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.93081797D-08. Quartic linear search produced a step of 0.33819. Iteration 1 RMS(Cart)= 0.00006363 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.59120 0.00000 0.00054 -0.00024 0.00030 5.59150 R2 5.59084 0.00000 0.00054 -0.00024 0.00030 5.59114 R3 5.59123 0.00000 0.00054 -0.00024 0.00030 5.59152 R4 5.59081 0.00000 0.00054 -0.00024 0.00030 5.59112 R5 4.18895 -0.00003 -0.00050 -0.00001 -0.00051 4.18843 R6 5.46842 0.00000 -0.00002 0.00003 0.00002 5.46844 R7 5.46839 0.00000 -0.00002 0.00004 0.00002 5.46841 R8 5.47626 0.00000 0.00005 0.00003 0.00008 5.47635 R9 5.47629 0.00000 0.00006 0.00002 0.00008 5.47637 R10 5.60204 0.00000 -0.00031 -0.00014 -0.00045 5.60159 R11 5.43214 -0.00001 -0.00010 -0.00001 -0.00011 5.43202 R12 5.43189 0.00000 -0.00010 -0.00001 -0.00010 5.43179 R13 5.60221 -0.00001 -0.00030 -0.00015 -0.00045 5.60176 R14 5.60220 -0.00001 -0.00031 -0.00014 -0.00045 5.60174 R15 5.43192 -0.00001 -0.00010 -0.00001 -0.00011 5.43181 R16 5.43215 -0.00001 -0.00010 -0.00001 -0.00011 5.43204 R17 5.60201 0.00000 -0.00031 -0.00014 -0.00045 5.60156 R18 5.43905 0.00000 -0.00006 -0.00002 -0.00008 5.43896 R19 5.43885 0.00000 -0.00007 -0.00002 -0.00009 5.43876 R20 5.51895 0.00000 -0.00013 0.00017 0.00004 5.51899 R21 5.52689 0.00000 -0.00016 0.00017 0.00002 5.52691 R22 5.52687 0.00000 -0.00015 0.00017 0.00002 5.52689 R23 5.51897 0.00000 -0.00014 0.00017 0.00003 5.51900 R24 5.43907 0.00000 -0.00007 -0.00002 -0.00009 5.43898 R25 5.43883 0.00000 -0.00006 -0.00002 -0.00008 5.43875 R26 2.58286 0.00010 0.00004 0.00012 0.00016 2.58302 R27 2.58286 0.00009 0.00004 0.00012 0.00016 2.58303 R28 2.64867 -0.00005 -0.00002 -0.00007 -0.00009 2.64858 R29 2.05013 0.00000 0.00000 -0.00001 -0.00001 2.05012 R30 2.64867 -0.00005 -0.00002 -0.00007 -0.00009 2.64858 R31 2.05013 0.00000 0.00000 -0.00001 -0.00001 2.05012 R32 2.66117 0.00001 0.00000 0.00001 0.00001 2.66119 R33 2.05000 0.00001 0.00000 0.00001 0.00002 2.05002 R34 2.66117 0.00002 0.00000 0.00001 0.00001 2.66118 R35 2.05000 0.00001 0.00000 0.00001 0.00002 2.05002 R36 2.05180 -0.00001 -0.00001 -0.00002 -0.00002 2.05178 A1 1.54670 0.00000 -0.00024 0.00014 -0.00010 1.54660 A2 2.36822 0.00000 0.00012 -0.00007 0.00005 2.36826 A3 1.54647 0.00000 -0.00024 0.00015 -0.00009 1.54637 A4 2.36835 0.00000 0.00012 -0.00007 0.00005 2.36839 A5 2.36827 0.00000 0.00012 -0.00007 0.00005 2.36832 A6 2.36837 0.00000 0.00012 -0.00007 0.00005 2.36842 A7 1.61564 0.00000 -0.00014 -0.00006 -0.00020 1.61544 A8 1.62196 0.00000 -0.00011 -0.00007 -0.00018 1.62179 A9 2.00048 0.00000 0.00009 0.00005 0.00014 2.00062 A10 2.00039 0.00000 0.00009 0.00005 0.00014 2.00054 A11 1.77888 0.00000 0.00003 0.00003 0.00006 1.77894 A12 1.57525 0.00000 0.00003 0.00000 0.00002 1.57527 A13 1.77898 0.00000 0.00003 0.00003 0.00006 1.77905 A14 2.00039 0.00000 0.00009 0.00005 0.00014 2.00054 A15 2.00049 0.00000 0.00009 0.00005 0.00014 2.00063 A16 1.77899 0.00000 0.00003 0.00003 0.00006 1.77905 A17 1.57525 0.00000 0.00003 -0.00001 0.00002 1.57528 A18 1.77887 0.00000 0.00003 0.00003 0.00006 1.77894 A19 1.99627 0.00000 0.00006 0.00005 0.00012 1.99638 A20 1.99617 0.00000 0.00006 0.00006 0.00012 1.99629 A21 1.56634 0.00000 -0.00003 0.00000 -0.00002 1.56632 A22 1.77176 0.00000 0.00000 0.00004 0.00004 1.77180 A23 1.77188 0.00000 0.00000 0.00004 0.00004 1.77191 A24 2.04044 0.00000 0.00009 -0.00009 0.00001 2.04045 A25 2.04324 0.00000 0.00010 -0.00009 0.00001 2.04325 A26 1.79210 0.00000 -0.00003 -0.00003 -0.00007 1.79203 A27 1.79439 0.00000 -0.00001 -0.00004 -0.00005 1.79434 A28 1.57061 0.00000 0.00000 0.00000 0.00000 1.57061 A29 2.04063 0.00000 0.00009 -0.00009 0.00000 2.04063 A30 2.04340 0.00000 0.00010 -0.00009 0.00001 2.04341 A31 1.79235 0.00000 -0.00003 -0.00003 -0.00007 1.79228 A32 1.79465 0.00000 -0.00001 -0.00004 -0.00005 1.79459 A33 1.57099 0.00000 0.00000 0.00000 0.00000 1.57098 A34 2.04045 0.00000 0.00009 -0.00009 0.00000 2.04045 A35 2.04322 0.00000 0.00010 -0.00009 0.00001 2.04323 A36 1.79209 0.00000 -0.00003 -0.00003 -0.00006 1.79202 A37 1.57061 0.00000 0.00000 0.00000 0.00000 1.57061 A38 1.79438 0.00000 -0.00001 -0.00004 -0.00005 1.79434 A39 2.04063 0.00000 0.00009 -0.00009 0.00000 2.04063 A40 2.04341 0.00000 0.00010 -0.00009 0.00001 2.04342 A41 1.79235 0.00000 -0.00004 -0.00003 -0.00007 1.79228 A42 1.57098 0.00000 0.00000 0.00000 0.00000 1.57098 A43 1.79464 0.00000 -0.00001 -0.00004 -0.00005 1.79459 A44 1.99627 0.00000 0.00006 0.00006 0.00012 1.99639 A45 1.99617 0.00000 0.00006 0.00006 0.00012 1.99629 A46 1.56634 0.00000 -0.00003 0.00001 -0.00002 1.56632 A47 1.77188 0.00000 0.00000 0.00004 0.00004 1.77191 A48 1.77177 0.00000 0.00000 0.00004 0.00004 1.77181 A49 2.10388 0.00001 0.00001 0.00001 0.00002 2.10389 A50 2.10388 0.00001 0.00001 0.00001 0.00002 2.10390 A51 2.07543 -0.00001 -0.00001 -0.00002 -0.00004 2.07540 A52 2.12941 -0.00002 0.00000 -0.00002 -0.00003 2.12938 A53 2.04676 -0.00002 -0.00002 -0.00011 -0.00013 2.04663 A54 2.10701 0.00003 0.00003 0.00013 0.00016 2.10718 A55 2.12941 -0.00002 0.00000 -0.00002 -0.00003 2.12938 A56 2.04676 -0.00002 -0.00002 -0.00011 -0.00013 2.04663 A57 2.10702 0.00003 0.00003 0.00013 0.00016 2.10718 A58 2.07822 0.00002 0.00002 0.00004 0.00005 2.07827 A59 2.08853 -0.00001 -0.00001 -0.00001 -0.00002 2.08851 A60 2.11644 -0.00001 0.00000 -0.00003 -0.00003 2.11640 A61 2.07822 0.00002 0.00002 0.00004 0.00006 2.07827 A62 2.08852 -0.00001 -0.00001 -0.00001 -0.00002 2.08851 A63 2.11644 -0.00001 0.00000 -0.00003 -0.00004 2.11641 A64 2.07569 0.00001 -0.00001 -0.00001 -0.00002 2.07567 A65 2.10374 0.00000 0.00000 0.00001 0.00001 2.10376 A66 2.10375 0.00000 0.00000 0.00000 0.00001 2.10376 D1 -0.61552 0.00000 0.00001 0.00005 0.00005 -0.61547 D2 0.61773 0.00000 0.00002 -0.00005 -0.00003 0.61770 D3 2.52610 0.00000 0.00000 0.00005 0.00005 2.52615 D4 -2.52383 0.00000 0.00002 -0.00005 -0.00003 -2.52386 D5 0.61561 0.00000 0.00000 -0.00005 -0.00005 0.61556 D6 -0.61787 0.00000 -0.00002 0.00005 0.00003 -0.61784 D7 -2.52602 0.00000 -0.00001 -0.00005 -0.00005 -2.52607 D8 2.52369 0.00000 -0.00002 0.00005 0.00003 2.52372 D9 -0.61549 0.00000 0.00000 0.00005 0.00005 -0.61544 D10 0.61775 0.00000 0.00001 -0.00005 -0.00004 0.61772 D11 2.52608 0.00000 0.00000 0.00005 0.00005 2.52613 D12 -2.52387 0.00000 0.00002 -0.00005 -0.00003 -2.52390 D13 0.61563 0.00000 0.00000 -0.00005 -0.00005 0.61558 D14 -0.61786 0.00000 -0.00002 0.00005 0.00004 -0.61782 D15 -2.52592 0.00000 0.00000 -0.00005 -0.00005 -2.52597 D16 2.52377 0.00000 -0.00001 0.00005 0.00004 2.52381 D17 2.35242 0.00000 0.00003 -0.00006 -0.00003 2.35239 D18 -0.78917 0.00000 0.00003 -0.00006 -0.00003 -0.78921 D19 0.78311 0.00000 0.00003 -0.00006 -0.00003 0.78307 D20 -2.35849 0.00000 0.00003 -0.00006 -0.00004 -2.35852 D21 -0.78913 0.00000 0.00003 -0.00006 -0.00003 -0.78916 D22 2.35246 0.00000 0.00003 -0.00006 -0.00004 2.35242 D23 -2.35854 0.00000 0.00002 -0.00006 -0.00003 -2.35858 D24 0.78305 0.00000 0.00002 -0.00006 -0.00004 0.78301 D25 -0.59395 0.00000 -0.00002 -0.00004 -0.00006 -0.59401 D26 0.59383 0.00000 0.00002 0.00004 0.00006 0.59389 D27 0.59384 0.00000 0.00002 0.00004 0.00006 0.59390 D28 -0.59394 0.00000 -0.00002 -0.00004 -0.00006 -0.59400 D29 0.59083 0.00000 0.00001 0.00004 0.00005 0.59088 D30 -0.59072 0.00000 -0.00001 -0.00004 -0.00005 -0.59077 D31 0.59082 0.00000 0.00001 0.00004 0.00005 0.59087 D32 -0.59073 0.00000 -0.00001 -0.00004 -0.00005 -0.59078 D33 -1.01573 0.00000 -0.00003 -0.00001 -0.00004 -1.01577 D34 -0.00090 0.00000 -0.00002 0.00000 -0.00001 -0.00092 D35 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D36 1.01736 0.00000 0.00002 0.00001 0.00003 1.01738 D37 1.50814 0.00000 0.00010 -0.00003 0.00007 1.50821 D38 0.40768 0.00000 0.00004 0.00004 0.00007 0.40775 D39 0.43515 0.00000 0.00004 -0.00006 -0.00002 0.43514 D40 -0.66530 0.00000 -0.00002 0.00000 -0.00002 -0.66532 D41 -1.50822 0.00000 -0.00010 0.00003 -0.00008 -1.50829 D42 -0.40751 0.00000 -0.00004 -0.00004 -0.00008 -0.40759 D43 -0.43526 0.00000 -0.00004 0.00006 0.00002 -0.43524 D44 0.66545 0.00000 0.00002 0.00000 0.00002 0.66546 D45 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D46 -1.01739 0.00000 -0.00002 -0.00001 -0.00002 -1.01742 D47 1.01575 0.00000 0.00003 0.00001 0.00004 1.01579 D48 0.00090 0.00000 0.00002 0.00000 0.00002 0.00091 D49 1.01576 0.00000 0.00003 0.00001 0.00004 1.01580 D50 0.00091 0.00000 0.00002 0.00000 0.00002 0.00092 D51 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D52 -1.01739 0.00000 -0.00001 -0.00001 -0.00002 -1.01741 D53 -1.50820 0.00000 -0.00010 0.00003 -0.00008 -1.50828 D54 -0.40751 0.00000 -0.00004 -0.00004 -0.00008 -0.40759 D55 -0.43524 0.00000 -0.00004 0.00006 0.00002 -0.43522 D56 0.66546 0.00000 0.00002 0.00000 0.00001 0.66547 D57 1.50810 0.00000 0.00010 -0.00003 0.00008 1.50818 D58 0.40766 0.00000 0.00004 0.00004 0.00008 0.40774 D59 0.43512 0.00000 0.00004 -0.00006 -0.00001 0.43510 D60 -0.66532 0.00000 -0.00002 0.00000 -0.00002 -0.66534 D61 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D62 1.01735 0.00000 0.00001 0.00001 0.00003 1.01738 D63 -1.01573 0.00000 -0.00003 -0.00001 -0.00004 -1.01577 D64 -0.00091 0.00000 -0.00002 0.00000 -0.00001 -0.00093 D65 -1.50504 0.00000 -0.00010 0.00002 -0.00008 -1.50512 D66 -0.40447 0.00000 -0.00003 -0.00004 -0.00007 -0.40454 D67 -0.43754 0.00000 -0.00008 0.00006 -0.00002 -0.43756 D68 0.66303 0.00000 -0.00001 0.00000 -0.00001 0.66302 D69 1.50514 0.00000 0.00010 -0.00003 0.00007 1.50522 D70 0.40432 0.00000 0.00003 0.00004 0.00007 0.40438 D71 0.43766 0.00000 0.00008 -0.00006 0.00001 0.43768 D72 -0.66316 0.00000 0.00001 0.00000 0.00001 -0.66315 D73 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D74 1.02222 0.00000 0.00001 -0.00002 0.00000 1.02222 D75 -1.02224 0.00000 -0.00001 0.00002 0.00001 -1.02224 D76 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D77 -1.02357 0.00000 -0.00001 0.00002 0.00001 -1.02356 D78 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D79 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D80 1.02357 0.00000 0.00001 -0.00001 -0.00001 1.02357 D81 1.02357 0.00000 0.00001 -0.00001 0.00000 1.02357 D82 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D83 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D84 -1.02356 0.00000 -0.00001 0.00002 0.00001 -1.02355 D85 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D86 1.02223 0.00000 0.00001 -0.00002 -0.00001 1.02222 D87 -1.02224 0.00000 -0.00001 0.00001 0.00001 -1.02223 D88 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D89 -1.50504 0.00000 -0.00010 0.00003 -0.00008 -1.50512 D90 -0.43754 0.00000 -0.00008 0.00006 -0.00001 -0.43756 D91 -0.40447 0.00000 -0.00003 -0.00004 -0.00007 -0.40454 D92 0.66303 0.00000 0.00000 0.00000 -0.00001 0.66302 D93 1.50514 0.00000 0.00010 -0.00003 0.00007 1.50521 D94 0.43767 0.00000 0.00008 -0.00007 0.00001 0.43768 D95 0.40432 0.00000 0.00003 0.00004 0.00007 0.40439 D96 -0.66315 0.00000 0.00001 0.00000 0.00000 -0.66315 D97 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D98 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D99 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D100 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D101 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D102 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D103 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D106 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D108 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D109 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D111 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D112 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D114 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D115 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D116 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00003 D117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D118 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D119 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D120 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000430 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-5.148667D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.9587 -DE/DX = 0.0 ! ! R2 R(1,7) 2.9585 -DE/DX = 0.0 ! ! R3 R(1,8) 2.9587 -DE/DX = 0.0 ! ! R4 R(1,9) 2.9585 -DE/DX = 0.0 ! ! R5 R(1,11) 2.2167 -DE/DX = 0.0 ! ! R6 R(2,3) 2.8938 -DE/DX = 0.0 ! ! R7 R(2,4) 2.8937 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8979 -DE/DX = 0.0 ! ! R9 R(2,10) 2.8979 -DE/DX = 0.0 ! ! R10 R(3,5) 2.9645 -DE/DX = 0.0 ! ! R11 R(3,6) 2.8746 -DE/DX = 0.0 ! ! R12 R(3,9) 2.8744 -DE/DX = 0.0 ! ! R13 R(3,10) 2.9646 -DE/DX = 0.0 ! ! R14 R(4,5) 2.9646 -DE/DX = 0.0 ! ! R15 R(4,7) 2.8744 -DE/DX = 0.0 ! ! R16 R(4,8) 2.8746 -DE/DX = 0.0 ! ! R17 R(4,10) 2.9645 -DE/DX = 0.0 ! ! R18 R(5,6) 2.8782 -DE/DX = 0.0 ! ! R19 R(5,7) 2.8781 -DE/DX = 0.0 ! ! R20 R(6,7) 2.9205 -DE/DX = 0.0 ! ! R21 R(6,9) 2.9247 -DE/DX = 0.0 ! ! R22 R(7,8) 2.9247 -DE/DX = 0.0 ! ! R23 R(8,9) 2.9205 -DE/DX = 0.0 ! ! R24 R(8,10) 2.8782 -DE/DX = 0.0 ! ! R25 R(9,10) 2.8781 -DE/DX = 0.0 ! ! R26 R(11,12) 1.3668 -DE/DX = 0.0001 ! ! R27 R(11,13) 1.3668 -DE/DX = 0.0001 ! ! R28 R(12,14) 1.4016 -DE/DX = 0.0 ! ! R29 R(12,15) 1.0849 -DE/DX = 0.0 ! ! R30 R(13,16) 1.4016 -DE/DX = 0.0 ! ! R31 R(13,17) 1.0849 -DE/DX = 0.0 ! ! R32 R(14,18) 1.4082 -DE/DX = 0.0 ! ! R33 R(14,19) 1.0848 -DE/DX = 0.0 ! ! R34 R(16,18) 1.4082 -DE/DX = 0.0 ! ! R35 R(16,20) 1.0848 -DE/DX = 0.0 ! ! R36 R(18,21) 1.0858 -DE/DX = 0.0 ! ! A1 A(6,1,8) 88.6192 -DE/DX = 0.0 ! ! A2 A(6,1,11) 135.6888 -DE/DX = 0.0 ! ! A3 A(7,1,9) 88.606 -DE/DX = 0.0 ! ! A4 A(7,1,11) 135.6962 -DE/DX = 0.0 ! ! A5 A(8,1,11) 135.692 -DE/DX = 0.0 ! ! A6 A(9,1,11) 135.6978 -DE/DX = 0.0 ! ! A7 A(3,2,4) 92.5691 -DE/DX = 0.0 ! ! A8 A(5,2,10) 92.9317 -DE/DX = 0.0 ! ! A9 A(2,3,6) 114.6188 -DE/DX = 0.0 ! ! A10 A(2,3,9) 114.6141 -DE/DX = 0.0 ! ! A11 A(5,3,9) 101.9221 -DE/DX = 0.0 ! ! A12 A(5,3,10) 90.2549 -DE/DX = 0.0 ! ! A13 A(6,3,10) 101.9283 -DE/DX = 0.0 ! ! A14 A(2,4,7) 114.6141 -DE/DX = 0.0 ! ! A15 A(2,4,8) 114.6197 -DE/DX = 0.0 ! ! A16 A(5,4,8) 101.9285 -DE/DX = 0.0 ! ! A17 A(5,4,10) 90.2554 -DE/DX = 0.0 ! ! A18 A(7,4,10) 101.922 -DE/DX = 0.0 ! ! A19 A(2,5,6) 114.3778 -DE/DX = 0.0 ! ! A20 A(2,5,7) 114.3723 -DE/DX = 0.0 ! ! A21 A(3,5,4) 89.7446 -DE/DX = 0.0 ! ! A22 A(3,5,7) 101.5144 -DE/DX = 0.0 ! ! A23 A(4,5,6) 101.521 -DE/DX = 0.0 ! ! A24 A(1,6,3) 116.9088 -DE/DX = 0.0 ! ! A25 A(1,6,5) 117.0689 -DE/DX = 0.0 ! ! A26 A(3,6,7) 102.6796 -DE/DX = 0.0 ! ! A27 A(5,6,9) 102.8108 -DE/DX = 0.0 ! ! A28 A(7,6,9) 89.9893 -DE/DX = 0.0 ! ! A29 A(1,7,4) 116.9195 -DE/DX = 0.0 ! ! A30 A(1,7,5) 117.0783 -DE/DX = 0.0 ! ! A31 A(4,7,6) 102.6939 -DE/DX = 0.0 ! ! A32 A(5,7,8) 102.8256 -DE/DX = 0.0 ! ! A33 A(6,7,8) 90.0109 -DE/DX = 0.0 ! ! A34 A(1,8,4) 116.909 -DE/DX = 0.0 ! ! A35 A(1,8,10) 117.0679 -DE/DX = 0.0 ! ! A36 A(4,8,9) 102.679 -DE/DX = 0.0 ! ! A37 A(7,8,9) 89.9893 -DE/DX = 0.0 ! ! A38 A(7,8,10) 102.8107 -DE/DX = 0.0 ! ! A39 A(1,9,3) 116.9195 -DE/DX = 0.0 ! ! A40 A(1,9,10) 117.0788 -DE/DX = 0.0 ! ! A41 A(3,9,8) 102.6943 -DE/DX = 0.0 ! ! A42 A(6,9,8) 90.0104 -DE/DX = 0.0 ! ! A43 A(6,9,10) 102.8253 -DE/DX = 0.0 ! ! A44 A(2,10,8) 114.3777 -DE/DX = 0.0 ! ! A45 A(2,10,9) 114.3721 -DE/DX = 0.0 ! ! A46 A(3,10,4) 89.7448 -DE/DX = 0.0 ! ! A47 A(3,10,8) 101.5211 -DE/DX = 0.0 ! ! A48 A(4,10,9) 101.5148 -DE/DX = 0.0 ! ! A49 A(1,11,12) 120.5432 -DE/DX = 0.0 ! ! A50 A(1,11,13) 120.5434 -DE/DX = 0.0 ! ! A51 A(12,11,13) 118.9134 -DE/DX = 0.0 ! ! A52 A(11,12,14) 122.0061 -DE/DX = 0.0 ! ! A53 A(11,12,15) 117.2709 -DE/DX = 0.0 ! ! A54 A(14,12,15) 120.723 -DE/DX = 0.0 ! ! A55 A(11,13,16) 122.0061 -DE/DX = 0.0 ! ! A56 A(11,13,17) 117.2707 -DE/DX = 0.0 ! ! A57 A(16,13,17) 120.7232 -DE/DX = 0.0 ! ! A58 A(12,14,18) 119.0731 -DE/DX = 0.0 ! ! A59 A(12,14,19) 119.6639 -DE/DX = 0.0 ! ! A60 A(18,14,19) 121.263 -DE/DX = 0.0 ! ! A61 A(13,16,18) 119.0731 -DE/DX = 0.0 ! ! A62 A(13,16,20) 119.6636 -DE/DX = 0.0 ! ! A63 A(18,16,20) 121.2634 -DE/DX = 0.0 ! ! A64 A(14,18,16) 118.9282 -DE/DX = 0.0 ! ! A65 A(14,18,21) 120.5357 -DE/DX = 0.0 ! ! A66 A(16,18,21) 120.5362 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -35.2669 -DE/DX = 0.0 ! ! D2 D(8,1,6,5) 35.3936 -DE/DX = 0.0 ! ! D3 D(11,1,6,3) 144.7348 -DE/DX = 0.0 ! ! D4 D(11,1,6,5) -144.6047 -DE/DX = 0.0 ! ! D5 D(9,1,7,4) 35.2718 -DE/DX = 0.0 ! ! D6 D(9,1,7,5) -35.4014 -DE/DX = 0.0 ! ! D7 D(11,1,7,4) -144.7304 -DE/DX = 0.0 ! ! D8 D(11,1,7,5) 144.5965 -DE/DX = 0.0 ! ! D9 D(6,1,8,4) -35.2647 -DE/DX = 0.0 ! ! D10 D(6,1,8,10) 35.3947 -DE/DX = 0.0 ! ! D11 D(11,1,8,4) 144.7336 -DE/DX = 0.0 ! ! D12 D(11,1,8,10) -144.6069 -DE/DX = 0.0 ! ! D13 D(7,1,9,3) 35.2731 -DE/DX = 0.0 ! ! D14 D(7,1,9,10) -35.4007 -DE/DX = 0.0 ! ! D15 D(11,1,9,3) -144.7247 -DE/DX = 0.0 ! ! D16 D(11,1,9,10) 144.6015 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 134.7837 -DE/DX = 0.0 ! ! D18 D(6,1,11,13) -45.2163 -DE/DX = 0.0 ! ! D19 D(7,1,11,12) 44.8686 -DE/DX = 0.0 ! ! D20 D(7,1,11,13) -135.1314 -DE/DX = 0.0 ! ! D21 D(8,1,11,12) -45.2139 -DE/DX = 0.0 ! ! D22 D(8,1,11,13) 134.7861 -DE/DX = 0.0 ! ! D23 D(9,1,11,12) -135.1344 -DE/DX = 0.0 ! ! D24 D(9,1,11,13) 44.8656 -DE/DX = 0.0 ! ! D25 D(4,2,3,6) -34.0309 -DE/DX = 0.0 ! ! D26 D(4,2,3,9) 34.0241 -DE/DX = 0.0 ! ! D27 D(3,2,4,7) 34.0246 -DE/DX = 0.0 ! ! D28 D(3,2,4,8) -34.03 -DE/DX = 0.0 ! ! D29 D(10,2,5,6) 33.852 -DE/DX = 0.0 ! ! D30 D(10,2,5,7) -33.8457 -DE/DX = 0.0 ! ! D31 D(5,2,10,8) 33.8517 -DE/DX = 0.0 ! ! D32 D(5,2,10,9) -33.8462 -DE/DX = 0.0 ! ! D33 D(9,3,5,4) -58.1969 -DE/DX = 0.0 ! ! D34 D(9,3,5,7) -0.0518 -DE/DX = 0.0 ! ! D35 D(10,3,5,4) 0.1453 -DE/DX = 0.0 ! ! D36 D(10,3,5,7) 58.2904 -DE/DX = 0.0 ! ! D37 D(2,3,6,1) 86.41 -DE/DX = 0.0 ! ! D38 D(2,3,6,7) 23.3583 -DE/DX = 0.0 ! ! D39 D(10,3,6,1) 24.9325 -DE/DX = 0.0 ! ! D40 D(10,3,6,7) -38.1191 -DE/DX = 0.0 ! ! D41 D(2,3,9,1) -86.4144 -DE/DX = 0.0 ! ! D42 D(2,3,9,8) -23.3485 -DE/DX = 0.0 ! ! D43 D(5,3,9,1) -24.9386 -DE/DX = 0.0 ! ! D44 D(5,3,9,8) 38.1272 -DE/DX = 0.0 ! ! D45 D(5,3,10,4) -0.1453 -DE/DX = 0.0 ! ! D46 D(5,3,10,8) -58.2924 -DE/DX = 0.0 ! ! D47 D(6,3,10,4) 58.1984 -DE/DX = 0.0 ! ! D48 D(6,3,10,8) 0.0513 -DE/DX = 0.0 ! ! D49 D(8,4,5,3) 58.1988 -DE/DX = 0.0 ! ! D50 D(8,4,5,6) 0.052 -DE/DX = 0.0 ! ! D51 D(10,4,5,3) -0.1453 -DE/DX = 0.0 ! ! D52 D(10,4,5,6) -58.2921 -DE/DX = 0.0 ! ! D53 D(2,4,7,1) -86.4137 -DE/DX = 0.0 ! ! D54 D(2,4,7,6) -23.3484 -DE/DX = 0.0 ! ! D55 D(10,4,7,1) -24.9372 -DE/DX = 0.0 ! ! D56 D(10,4,7,6) 38.128 -DE/DX = 0.0 ! ! D57 D(2,4,8,1) 86.4079 -DE/DX = 0.0 ! ! D58 D(2,4,8,9) 23.3573 -DE/DX = 0.0 ! ! D59 D(5,4,8,1) 24.9305 -DE/DX = 0.0 ! ! D60 D(5,4,8,9) -38.1201 -DE/DX = 0.0 ! ! D61 D(5,4,10,3) 0.1453 -DE/DX = 0.0 ! ! D62 D(5,4,10,9) 58.2901 -DE/DX = 0.0 ! ! D63 D(7,4,10,3) -58.1971 -DE/DX = 0.0 ! ! D64 D(7,4,10,9) -0.0524 -DE/DX = 0.0 ! ! D65 D(2,5,6,1) -86.2322 -DE/DX = 0.0 ! ! D66 D(2,5,6,9) -23.1744 -DE/DX = 0.0 ! ! D67 D(4,5,6,1) -25.0691 -DE/DX = 0.0 ! ! D68 D(4,5,6,9) 37.9887 -DE/DX = 0.0 ! ! D69 D(2,5,7,1) 86.2383 -DE/DX = 0.0 ! ! D70 D(2,5,7,8) 23.1656 -DE/DX = 0.0 ! ! D71 D(3,5,7,1) 25.0763 -DE/DX = 0.0 ! ! D72 D(3,5,7,8) -37.9963 -DE/DX = 0.0 ! ! D73 D(3,6,7,4) -0.0049 -DE/DX = 0.0 ! ! D74 D(3,6,7,8) 58.5689 -DE/DX = 0.0 ! ! D75 D(9,6,7,4) -58.5702 -DE/DX = 0.0 ! ! D76 D(9,6,7,8) 0.0036 -DE/DX = 0.0 ! ! D77 D(5,6,9,8) -58.6461 -DE/DX = 0.0 ! ! D78 D(5,6,9,10) 0.0039 -DE/DX = 0.0 ! ! D79 D(7,6,9,8) -0.0036 -DE/DX = 0.0 ! ! D80 D(7,6,9,10) 58.6464 -DE/DX = 0.0 ! ! D81 D(5,7,8,9) 58.6463 -DE/DX = 0.0 ! ! D82 D(5,7,8,10) 0.0042 -DE/DX = 0.0 ! ! D83 D(6,7,8,9) -0.0036 -DE/DX = 0.0 ! ! D84 D(6,7,8,10) -58.6457 -DE/DX = 0.0 ! ! D85 D(4,8,9,3) -0.004 -DE/DX = 0.0 ! ! D86 D(4,8,9,6) 58.5694 -DE/DX = 0.0 ! ! D87 D(7,8,9,3) -58.5699 -DE/DX = 0.0 ! ! D88 D(7,8,9,6) 0.0036 -DE/DX = 0.0 ! ! D89 D(1,8,10,2) -86.2325 -DE/DX = 0.0 ! ! D90 D(1,8,10,3) -25.0692 -DE/DX = 0.0 ! ! D91 D(7,8,10,2) -23.1744 -DE/DX = 0.0 ! ! D92 D(7,8,10,3) 37.9888 -DE/DX = 0.0 ! ! D93 D(1,9,10,2) 86.2382 -DE/DX = 0.0 ! ! D94 D(1,9,10,4) 25.0764 -DE/DX = 0.0 ! ! D95 D(6,9,10,2) 23.166 -DE/DX = 0.0 ! ! D96 D(6,9,10,4) -37.9957 -DE/DX = 0.0 ! ! D97 D(1,11,12,14) -180.0 -DE/DX = 0.0 ! ! D98 D(1,11,12,15) -0.0004 -DE/DX = 0.0 ! ! D99 D(13,11,12,14) 0.0 -DE/DX = 0.0 ! ! D100 D(13,11,12,15) 179.9996 -DE/DX = 0.0 ! ! D101 D(1,11,13,16) -179.9991 -DE/DX = 0.0 ! ! D102 D(1,11,13,17) -0.0002 -DE/DX = 0.0 ! ! D103 D(12,11,13,16) 0.0009 -DE/DX = 0.0 ! ! D104 D(12,11,13,17) 179.9998 -DE/DX = 0.0 ! ! D105 D(11,12,14,18) -0.0008 -DE/DX = 0.0 ! ! D106 D(11,12,14,19) 179.9983 -DE/DX = 0.0 ! ! D107 D(15,12,14,18) 179.9996 -DE/DX = 0.0 ! ! D108 D(15,12,14,19) -0.0013 -DE/DX = 0.0 ! ! D109 D(11,13,16,18) -0.0008 -DE/DX = 0.0 ! ! D110 D(11,13,16,20) 179.9988 -DE/DX = 0.0 ! ! D111 D(17,13,16,18) -179.9998 -DE/DX = 0.0 ! ! D112 D(17,13,16,20) -0.0001 -DE/DX = 0.0 ! ! D113 D(12,14,18,16) 0.0008 -DE/DX = 0.0 ! ! D114 D(12,14,18,21) -179.9985 -DE/DX = 0.0 ! ! D115 D(19,14,18,16) -179.9983 -DE/DX = 0.0 ! ! D116 D(19,14,18,21) 0.0024 -DE/DX = 0.0 ! ! D117 D(13,16,18,14) 0.0 -DE/DX = 0.0 ! ! D118 D(13,16,18,21) -180.0007 -DE/DX = 0.0 ! ! D119 D(20,16,18,14) -179.9997 -DE/DX = 0.0 ! ! D120 D(20,16,18,21) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.018 Angstoms. Leave Link 103 at Sun Jul 20 16:46:29 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000018 -0.000107 0.138125 2 47 0 -0.000595 0.000180 6.648041 3 47 0 2.091132 0.001143 4.648405 4 47 0 -2.091970 -0.000944 4.648059 5 47 0 0.000687 -2.100792 4.652090 6 47 0 1.460912 -1.461753 2.255525 7 47 0 -1.459589 -1.462969 2.255358 8 47 0 -1.461365 1.461722 2.255131 9 47 0 1.459149 1.462951 2.255482 10 47 0 -0.001543 2.100985 4.651894 11 7 0 0.000209 -0.000275 -2.078571 12 6 0 -1.176857 -0.004505 -2.773278 13 6 0 1.177415 0.003849 -2.773042 14 6 0 -1.212497 -0.004738 -4.174442 15 1 0 -2.095070 -0.007727 -2.195489 16 6 0 1.213338 0.003888 -4.174199 17 1 0 2.095511 0.007154 -2.195067 18 6 0 0.000493 -0.000470 -4.889812 19 1 0 -2.168479 -0.008198 -4.687185 20 1 0 2.169426 0.007260 -4.686744 21 1 0 0.000597 -0.000528 -5.975580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.509916 0.000000 3 Ag 4.971473 2.893763 0.000000 4 Ag 4.971496 2.893748 4.183102 0.000000 5 Ag 4.978831 2.897914 2.964474 2.964556 0.000000 6 Ag 2.958735 4.854631 2.874564 4.525611 2.878220 7 Ag 2.958546 4.854393 4.525253 2.874446 2.878115 8 Ag 2.958749 4.854648 4.525625 2.874571 4.535914 9 Ag 2.958532 4.854392 2.874433 4.525247 4.535538 10 Ag 4.978825 2.897929 2.964564 2.964457 4.201778 11 N 2.216696 8.726612 7.044443 7.044485 7.050814 12 C 3.140260 9.494464 8.109325 7.477545 7.804941 13 C 3.140264 9.494447 7.477484 8.109356 7.806843 14 C 4.479772 10.890127 9.421073 8.866229 9.152755 15 H 3.136089 9.088174 8.022672 6.843552 7.460728 16 C 4.479775 10.890111 8.866165 9.421111 9.154429 17 H 3.136092 9.088138 6.843476 8.022683 7.464267 18 C 5.027937 11.537853 9.764649 9.764701 9.770325 19 H 5.290170 11.540673 10.261462 9.335560 9.813576 20 H 5.290170 11.540641 9.335480 10.261487 9.816371 21 H 6.113705 12.623621 10.827715 10.827768 10.833212 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.920501 0.000000 8 Ag 4.133571 2.924692 0.000000 9 Ag 2.924705 4.132801 2.920514 0.000000 10 Ag 4.535908 4.535532 2.878230 2.878107 0.000000 11 N 4.801455 4.801399 4.801522 4.801412 7.050848 12 C 5.862615 5.243495 5.245538 5.864331 7.806896 13 C 5.245460 5.864313 5.862686 5.243511 7.804973 14 C 7.114386 6.597713 6.599383 7.115878 9.154489 15 H 5.879688 4.725633 4.729576 5.882730 7.464327 16 C 6.599299 7.115857 7.114465 6.597733 9.152796 17 H 4.729500 5.882711 5.879745 4.725641 7.460739 18 C 7.438012 7.438024 7.438095 7.438045 9.770377 19 H 7.967843 7.128660 7.131369 7.970231 9.816448 20 H 7.131276 7.970202 7.967920 7.128677 9.813611 21 H 8.486389 8.486414 8.486467 8.486432 10.833262 11 12 13 14 15 11 N 0.000000 12 C 1.366791 0.000000 13 C 1.366793 2.354287 0.000000 14 C 2.421435 1.401617 2.770501 0.000000 15 H 2.098552 1.084881 3.323081 2.166841 0.000000 16 C 2.421437 2.770502 1.401617 2.425850 3.854996 17 H 2.098551 3.323079 1.084881 3.854994 4.190608 18 C 2.811241 2.421959 2.421958 1.408232 3.413329 19 H 3.392364 2.155544 3.854749 1.084813 2.492777 20 H 3.392363 3.854750 2.155540 3.420526 4.938877 21 H 3.897009 3.411914 3.411916 2.171570 4.322148 16 17 18 19 20 16 C 0.000000 17 H 2.166842 0.000000 18 C 1.408231 3.413329 0.000000 19 H 3.420524 4.938876 2.178429 0.000000 20 H 1.084813 2.492774 2.178432 4.337932 0.000000 21 H 2.171574 4.322153 1.085768 2.522877 2.522891 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1332676 0.0564382 0.0559638 Leave Link 202 at Sun Jul 20 16:46:40 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 -- -14.58949 -10.45230 -10.45228 -10.42022 -10.41315 Alpha occ. eigenvalues -- -10.41313 -3.86779 -3.85975 -3.85840 -3.85833 Alpha occ. eigenvalues -- -3.85833 -3.85825 -3.85795 -3.85794 -3.85776 Alpha occ. eigenvalues -- -3.85775 -2.50699 -2.50686 -2.50682 -2.49961 Alpha occ. eigenvalues -- -2.49946 -2.49919 -2.49866 -2.49866 -2.49861 Alpha occ. eigenvalues -- -2.49832 -2.49817 -2.49797 -2.49765 -2.49700 Alpha occ. eigenvalues -- -2.49694 -2.49690 -2.49689 -2.49686 -2.49639 Alpha occ. eigenvalues -- -2.49636 -2.49636 -2.49632 -2.49546 -2.49506 Alpha occ. eigenvalues -- -2.49505 -2.49504 -2.49473 -2.49463 -2.49461 Alpha occ. eigenvalues -- -2.49436 -1.17569 -1.01598 -0.98318 -0.84973 Alpha occ. eigenvalues -- -0.84223 -0.74685 -0.69936 -0.67846 -0.64892 Alpha occ. eigenvalues -- -0.64269 -0.62733 -0.62218 -0.62046 -0.62015 Alpha occ. eigenvalues -- -0.61944 -0.61847 -0.61777 -0.61574 -0.61484 Alpha occ. eigenvalues -- -0.61477 -0.61462 -0.61300 -0.61139 -0.61005 Alpha occ. eigenvalues -- -0.60982 -0.60569 -0.60443 -0.60424 -0.59640 Alpha occ. eigenvalues -- -0.59585 -0.59563 -0.59544 -0.59519 -0.59515 Alpha occ. eigenvalues -- -0.58954 -0.58545 -0.58516 -0.58498 -0.58472 Alpha occ. eigenvalues -- -0.58286 -0.58091 -0.57733 -0.57714 -0.57478 Alpha occ. eigenvalues -- -0.57471 -0.56944 -0.56942 -0.56649 -0.56608 Alpha occ. eigenvalues -- -0.56604 -0.56575 -0.56525 -0.56513 -0.56248 Alpha occ. eigenvalues -- -0.56246 -0.55994 -0.55989 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0.01677 0.00306 272 3S 0.01694 0.03450 0.00000 0.01068 0.00145 273 4PX 0.03627 0.06755 0.00000 0.04570 0.00066 274 4PY 0.00000 0.00000 0.05399 0.00000 0.00000 275 4PZ 0.01615 0.04363 0.00000 -0.00356 -0.00223 276 5PX -0.02842 0.00030 0.00000 0.01174 0.00270 277 5PY 0.00000 0.00000 0.02728 0.00000 0.00000 278 5PZ 0.00531 -0.00309 0.00000 0.00348 -0.00167 279 19 H 1S 0.00011 0.00001 0.00000 0.00000 0.00036 280 2S 0.00124 0.00086 0.00000 0.00007 0.00041 281 20 H 1S 0.03861 0.10391 0.00000 0.03017 0.02492 282 2S -0.00221 0.06066 0.00000 0.01337 0.01132 283 21 H 1S -0.00301 -0.00039 0.00000 -0.00120 0.00159 284 2S -0.00735 -0.00427 0.00000 -0.01003 0.00130 266 267 268 269 270 266 5PY 0.05277 267 5PZ 0.00000 0.02993 268 17 H 1S 0.00000 0.00046 0.21267 269 2S 0.00000 0.00452 0.08353 0.09582 270 18 C 1S 0.00000 0.00145 0.00000 0.00000 2.07901 271 2S 0.00000 -0.01129 0.00000 0.00008 -0.03812 272 3S 0.00000 -0.01140 0.00005 0.00061 -0.03123 273 4PX 0.00000 0.00787 0.00000 0.00047 0.00000 274 4PY 0.02938 0.00000 0.00000 0.00000 0.00000 275 4PZ 0.00000 0.00384 0.00000 0.00037 0.00000 276 5PX 0.00000 -0.00505 0.00042 0.00253 0.00000 277 5PY 0.02091 0.00000 0.00000 0.00000 0.00000 278 5PZ 0.00000 -0.00510 0.00025 0.00038 0.00000 279 19 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000 280 2S 0.00000 0.00057 0.00000 0.00000 0.00012 281 20 H 1S 0.00000 0.00445 -0.00001 -0.00025 0.00000 282 2S 0.00000 -0.00047 -0.00006 0.00038 0.00012 283 21 H 1S 0.00000 -0.00167 0.00000 0.00000 -0.00233 284 2S 0.00000 0.00181 0.00000 -0.00005 0.00012 271 272 273 274 275 271 2S 0.38454 272 3S 0.22366 0.21519 273 4PX 0.00000 0.00000 0.56445 274 4PY 0.00000 0.00000 0.00000 0.44185 275 4PZ 0.00000 0.00000 0.00000 0.00000 0.61895 276 5PX 0.00000 0.00000 -0.00037 0.00000 0.00000 277 5PY 0.00000 0.00000 0.00000 0.07265 0.00000 278 5PZ 0.00000 0.00000 0.00000 0.00000 0.04509 279 19 H 1S -0.00020 -0.00212 -0.00152 0.00000 0.00001 280 2S -0.00157 -0.00449 -0.01685 0.00000 -0.00004 281 20 H 1S -0.00020 -0.00212 -0.00152 0.00000 0.00001 282 2S -0.00157 -0.00449 -0.01685 0.00000 -0.00004 283 21 H 1S 0.04025 0.03995 0.00000 0.00000 0.13525 284 2S 0.00153 0.00251 0.00000 0.00000 0.07327 276 277 278 279 280 276 5PX 0.03982 277 5PY 0.00000 0.04144 278 5PZ 0.00000 0.00000 0.03562 279 19 H 1S 0.00148 0.00000 0.00033 0.20701 280 2S 0.00745 0.00000 0.00021 0.07396 0.08065 281 20 H 1S 0.00147 0.00000 0.00034 0.00000 0.00000 282 2S 0.00745 0.00000 0.00021 0.00000 -0.00008 283 21 H 1S 0.00000 0.00000 0.03009 -0.00001 -0.00035 284 2S 0.00000 0.00000 0.01305 -0.00036 -0.00129 281 282 283 284 281 20 H 1S 0.20701 282 2S 0.07396 0.08065 283 21 H 1S -0.00001 -0.00035 0.20773 284 2S -0.00036 -0.00129 0.07277 0.07753 Gross orbital populations: 1 1 1 Ag 1S 1.98736 2 2S 0.56193 3 3S 0.14429 4 4PX 1.99807 5 4PY 1.99812 6 4PZ 2.00019 7 5PX 0.06047 8 5PY 0.05747 9 5PZ 0.25975 10 6PX -0.00341 11 6PY -0.01157 12 6PZ -0.00717 13 7D 0 1.65521 14 7D+1 1.67968 15 7D-1 1.67895 16 7D+2 1.69527 17 7D-2 1.68556 18 8D 0 0.29002 19 8D+1 0.29412 20 8D-1 0.28699 21 8D+2 0.29698 22 8D-2 0.29113 23 2 Ag 1S 1.98904 24 2S 0.60293 25 3S 0.28651 26 4PX 1.99789 27 4PY 1.99790 28 4PZ 1.99815 29 5PX 0.05753 30 5PY 0.05857 31 5PZ 0.09627 32 6PX -0.02392 33 6PY -0.02354 34 6PZ 0.00634 35 7D 0 1.69314 36 7D+1 1.68185 37 7D-1 1.68231 38 7D+2 1.68283 39 7D-2 1.69422 40 8D 0 0.29755 41 8D+1 0.29048 42 8D-1 0.29048 43 8D+2 0.29277 44 8D-2 0.29795 45 3 Ag 1S 1.98867 46 2S 0.64735 47 3S 0.09284 48 4PX 1.99820 49 4PY 1.99815 50 4PZ 1.99807 51 5PX 0.05421 52 5PY 0.09593 53 5PZ 0.09401 54 6PX -0.01862 55 6PY -0.01822 56 6PZ -0.02735 57 7D 0 1.67836 58 7D+1 1.68491 59 7D-1 1.67506 60 7D+2 1.69065 61 7D-2 1.68594 62 8D 0 0.29443 63 8D+1 0.29296 64 8D-1 0.29409 65 8D+2 0.29541 66 8D-2 0.28914 67 4 Ag 1S 1.98867 68 2S 0.64735 69 3S 0.09284 70 4PX 1.99820 71 4PY 1.99815 72 4PZ 1.99807 73 5PX 0.05421 74 5PY 0.09593 75 5PZ 0.09401 76 6PX -0.01862 77 6PY -0.01822 78 6PZ -0.02736 79 7D 0 1.67836 80 7D+1 1.68491 81 7D-1 1.67505 82 7D+2 1.69065 83 7D-2 1.68594 84 8D 0 0.29443 85 8D+1 0.29296 86 8D-1 0.29409 87 8D+2 0.29541 88 8D-2 0.28914 89 5 Ag 1S 1.98872 90 2S 0.64887 91 3S 0.10193 92 4PX 1.99814 93 4PY 1.99820 94 4PZ 1.99807 95 5PX 0.09389 96 5PY 0.05476 97 5PZ 0.09350 98 6PX -0.01330 99 6PY -0.01818 100 6PZ -0.02305 101 7D 0 1.67839 102 7D+1 1.67532 103 7D-1 1.68488 104 7D+2 1.69072 105 7D-2 1.68564 106 8D 0 0.29445 107 8D+1 0.29401 108 8D-1 0.29297 109 8D+2 0.29542 110 8D-2 0.28917 111 6 Ag 1S 1.98837 112 2S 0.67261 113 3S 0.11357 114 4PX 1.99816 115 4PY 1.99817 116 4PZ 1.99803 117 5PX 0.07709 118 5PY 0.07712 119 5PZ 0.08047 120 6PX -0.02032 121 6PY -0.01903 122 6PZ -0.02122 123 7D 0 1.68031 124 7D+1 1.67823 125 7D-1 1.67798 126 7D+2 1.68433 127 7D-2 1.68924 128 8D 0 0.29358 129 8D+1 0.29415 130 8D-1 0.29396 131 8D+2 0.28919 132 8D-2 0.29605 133 7 Ag 1S 1.98837 134 2S 0.67268 135 3S 0.11328 136 4PX 1.99816 137 4PY 1.99817 138 4PZ 1.99803 139 5PX 0.07713 140 5PY 0.07708 141 5PZ 0.08049 142 6PX -0.02034 143 6PY -0.01903 144 6PZ -0.02120 145 7D 0 1.68030 146 7D+1 1.67821 147 7D-1 1.67799 148 7D+2 1.68434 149 7D-2 1.68923 150 8D 0 0.29358 151 8D+1 0.29415 152 8D-1 0.29396 153 8D+2 0.28919 154 8D-2 0.29605 155 8 Ag 1S 1.98837 156 2S 0.67261 157 3S 0.11357 158 4PX 1.99816 159 4PY 1.99817 160 4PZ 1.99803 161 5PX 0.07709 162 5PY 0.07712 163 5PZ 0.08047 164 6PX -0.02032 165 6PY -0.01903 166 6PZ -0.02121 167 7D 0 1.68031 168 7D+1 1.67823 169 7D-1 1.67799 170 7D+2 1.68433 171 7D-2 1.68924 172 8D 0 0.29358 173 8D+1 0.29415 174 8D-1 0.29396 175 8D+2 0.28919 176 8D-2 0.29605 177 9 Ag 1S 1.98837 178 2S 0.67268 179 3S 0.11327 180 4PX 1.99816 181 4PY 1.99817 182 4PZ 1.99803 183 5PX 0.07713 184 5PY 0.07708 185 5PZ 0.08049 186 6PX -0.02034 187 6PY -0.01903 188 6PZ -0.02120 189 7D 0 1.68030 190 7D+1 1.67822 191 7D-1 1.67798 192 7D+2 1.68434 193 7D-2 1.68924 194 8D 0 0.29358 195 8D+1 0.29415 196 8D-1 0.29396 197 8D+2 0.28919 198 8D-2 0.29605 199 10 Ag 1S 1.98872 200 2S 0.64887 201 3S 0.10193 202 4PX 1.99814 203 4PY 1.99820 204 4PZ 1.99807 205 5PX 0.09389 206 5PY 0.05475 207 5PZ 0.09350 208 6PX -0.01330 209 6PY -0.01818 210 6PZ -0.02305 211 7D 0 1.67839 212 7D+1 1.67532 213 7D-1 1.68489 214 7D+2 1.69072 215 7D-2 1.68564 216 8D 0 0.29445 217 8D+1 0.29401 218 8D-1 0.29297 219 8D+2 0.29542 220 8D-2 0.28917 221 11 N 1S 1.99872 222 2S 0.84829 223 3S 0.75258 224 4PX 0.97289 225 4PY 0.91923 226 4PZ 1.09833 227 5PX -0.05359 228 5PY 0.37331 229 5PZ 0.36686 230 12 C 1S 1.99814 231 2S 0.76099 232 3S 0.47745 233 4PX 0.89395 234 4PY 0.74187 235 4PZ 0.94394 236 5PX 0.08391 237 5PY 0.20905 238 5PZ 0.02792 239 13 C 1S 1.99814 240 2S 0.76099 241 3S 0.47745 242 4PX 0.89393 243 4PY 0.74187 244 4PZ 0.94396 245 5PX 0.08389 246 5PY 0.20905 247 5PZ 0.02794 248 14 C 1S 1.99819 249 2S 0.75145 250 3S 0.52435 251 4PX 0.96726 252 4PY 0.73182 253 4PZ 0.91983 254 5PX 0.07851 255 5PY 0.22160 256 5PZ -0.03538 257 15 H 1S 0.52268 258 2S 0.23566 259 16 C 1S 1.99819 260 2S 0.75145 261 3S 0.52435 262 4PX 0.96727 263 4PY 0.73182 264 4PZ 0.91982 265 5PX 0.07855 266 5PY 0.22160 267 5PZ -0.03542 268 17 H 1S 0.52268 269 2S 0.23566 270 18 C 1S 1.99819 271 2S 0.76063 272 3S 0.52125 273 4PX 0.92278 274 4PY 0.67929 275 4PZ 0.98375 276 5PX -0.07049 277 5PY 0.20270 278 5PZ 0.14086 279 19 H 1S 0.51369 280 2S 0.21612 281 20 H 1S 0.51369 282 2S 0.21612 283 21 H 1S 0.51443 284 2S 0.20418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.516018 -0.011937 0.006268 0.006266 0.006464 0.057276 2 Ag -0.011937 18.651541 0.069990 0.069987 0.073112 0.005357 3 Ag 0.006268 0.069990 18.501618 -0.016164 0.047042 0.073310 4 Ag 0.006266 0.069987 -0.016164 18.501616 0.047072 -0.008982 5 Ag 0.006464 0.073112 0.047042 0.047072 18.508399 0.077535 6 Ag 0.057276 0.005357 0.073310 -0.008982 0.077535 18.542073 7 Ag 0.057190 0.005367 -0.008984 0.073284 0.077503 0.046853 8 Ag 0.057278 0.005355 -0.008982 0.073310 -0.009186 -0.018379 9 Ag 0.057190 0.005368 0.073285 -0.008984 -0.009182 0.055406 10 Ag 0.006464 0.073114 0.047073 0.047042 -0.016254 -0.009186 11 N 0.142026 -0.000008 0.000371 0.000371 -0.000162 0.000077 12 C -0.009729 -0.000001 -0.000083 -0.000317 0.000083 -0.002435 13 C -0.009730 -0.000001 -0.000317 -0.000083 0.000081 0.002740 14 C -0.001259 0.000000 0.000003 0.000056 -0.000008 -0.000259 15 H 0.010953 0.000002 -0.000044 -0.000263 0.000024 0.001472 16 C -0.001259 0.000000 0.000056 0.000003 -0.000008 0.000818 17 H 0.010953 0.000002 -0.000263 -0.000044 0.000020 -0.003569 18 C -0.004808 0.000000 -0.000004 -0.000004 0.000002 0.000157 19 H 0.001697 0.000000 0.000000 -0.000010 -0.000001 0.000120 20 H 0.001697 0.000000 -0.000010 0.000000 -0.000001 -0.000305 21 H 0.000421 0.000000 0.000001 0.000001 0.000000 -0.000024 7 8 9 10 11 12 1 Ag 0.057190 0.057278 0.057190 0.006464 0.142026 -0.009729 2 Ag 0.005367 0.005355 0.005368 0.073114 -0.000008 -0.000001 3 Ag -0.008984 -0.008982 0.073285 0.047073 0.000371 -0.000083 4 Ag 0.073284 0.073310 -0.008984 0.047042 0.000371 -0.000317 5 Ag 0.077503 -0.009186 -0.009182 -0.016254 -0.000162 0.000083 6 Ag 0.046853 -0.018379 0.055406 -0.009186 0.000077 -0.002435 7 Ag 18.542002 0.055408 -0.018454 -0.009182 0.000050 0.002785 8 Ag 0.055408 18.542072 0.046854 0.077535 0.000078 0.002739 9 Ag -0.018454 0.046854 18.542002 0.077502 0.000050 -0.002443 10 Ag -0.009182 0.077535 0.077502 18.508398 -0.000162 0.000081 11 N 0.000050 0.000078 0.000050 -0.000162 6.507178 0.400532 12 C 0.002785 0.002739 -0.002443 0.000081 0.400532 5.190571 13 C -0.002443 -0.002435 0.002785 0.000083 0.400533 -0.152419 14 C 0.000812 0.000818 -0.000261 -0.000008 -0.046539 0.482822 15 H -0.003542 -0.003570 0.001477 0.000020 -0.028490 0.329139 16 C -0.000261 -0.000259 0.000812 -0.000008 -0.046539 -0.024041 17 H 0.001476 0.001472 -0.003542 0.000024 -0.028490 0.002687 18 C 0.000159 0.000157 0.000159 0.000002 -0.030549 -0.065603 19 H -0.000307 -0.000305 0.000121 -0.000001 0.003216 -0.021953 20 H 0.000121 0.000120 -0.000307 -0.000001 0.003216 0.000536 21 H -0.000025 -0.000024 -0.000025 0.000000 -0.000143 0.004266 13 14 15 16 17 18 1 Ag -0.009730 -0.001259 0.010953 -0.001259 0.010953 -0.004808 2 Ag -0.000001 0.000000 0.000002 0.000000 0.000002 0.000000 3 Ag -0.000317 0.000003 -0.000044 0.000056 -0.000263 -0.000004 4 Ag -0.000083 0.000056 -0.000263 0.000003 -0.000044 -0.000004 5 Ag 0.000081 -0.000008 0.000024 -0.000008 0.000020 0.000002 6 Ag 0.002740 -0.000259 0.001472 0.000818 -0.003569 0.000157 7 Ag -0.002443 0.000812 -0.003542 -0.000261 0.001476 0.000159 8 Ag -0.002435 0.000818 -0.003570 -0.000259 0.001472 0.000157 9 Ag 0.002785 -0.000261 0.001477 0.000812 -0.003542 0.000159 10 Ag 0.000083 -0.000008 0.000020 -0.000008 0.000024 0.000002 11 N 0.400533 -0.046539 -0.028490 -0.046539 -0.028490 -0.030549 12 C -0.152419 0.482822 0.329139 -0.024041 0.002687 -0.065603 13 C 5.190571 -0.024041 0.002687 0.482822 0.329138 -0.065603 14 C -0.024041 5.005776 -0.031731 -0.048811 -0.000378 0.515508 15 H 0.002687 -0.031731 0.475533 -0.000378 -0.000140 0.005183 16 C 0.482822 -0.048811 -0.000378 5.005773 -0.031731 0.515509 17 H 0.329138 -0.000378 -0.000140 -0.031731 0.475533 0.005183 18 C -0.065603 0.515508 0.005183 0.515509 0.005183 4.964213 19 H 0.000536 0.326509 0.000066 0.003831 0.000002 -0.017194 20 H -0.021953 0.003831 0.000002 0.326509 0.000066 -0.017194 21 H 0.004266 -0.025215 -0.000057 -0.025214 -0.000057 0.333690 19 20 21 1 Ag 0.001697 0.001697 0.000421 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000010 0.000001 4 Ag -0.000010 0.000000 0.000001 5 Ag -0.000001 -0.000001 0.000000 6 Ag 0.000120 -0.000305 -0.000024 7 Ag -0.000307 0.000121 -0.000025 8 Ag -0.000305 0.000120 -0.000024 9 Ag 0.000121 -0.000307 -0.000025 10 Ag -0.000001 -0.000001 0.000000 11 N 0.003216 0.003216 -0.000143 12 C -0.021953 0.000536 0.004266 13 C 0.000536 -0.021953 0.004266 14 C 0.326509 0.003831 -0.025215 15 H 0.000066 0.000002 -0.000057 16 C 0.003831 0.326509 -0.025214 17 H 0.000002 0.000066 -0.000057 18 C -0.017194 -0.017194 0.333690 19 H 0.435575 -0.000077 -0.002018 20 H -0.000077 0.435575 -0.002018 21 H -0.002018 -0.002018 0.430788 Mulliken atomic charges: 1 1 Ag 0.100560 2 Ag 0.052751 3 Ag 0.215834 4 Ag 0.215841 5 Ag 0.197466 6 Ag 0.179946 7 Ag 0.180185 8 Ag 0.179945 9 Ag 0.180187 10 Ag 0.197465 11 N -0.276618 12 C -0.137218 13 C -0.137219 14 C -0.157623 15 H 0.241656 16 C -0.157622 17 H 0.241656 18 C -0.138965 19 H 0.270193 20 H 0.270193 21 H 0.281386 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.100560 2 Ag 0.052751 3 Ag 0.215834 4 Ag 0.215841 5 Ag 0.197466 6 Ag 0.179946 7 Ag 0.180185 8 Ag 0.179945 9 Ag 0.180187 10 Ag 0.197465 11 N -0.276618 12 C 0.104438 13 C 0.104437 14 C 0.112570 15 H 0.000000 16 C 0.112571 17 H 0.000000 18 C 0.142421 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 2.00000 Electronic spatial extent (au): = 15107.6935 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= -0.0004 Z= 20.4243 Tot= 20.4243 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.4614 YY= -200.5940 ZZ= -19.8442 XY= 0.0386 XZ= -0.0157 YZ= 0.0071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1615 YY= -64.2942 ZZ= 116.4557 XY= 0.0386 XZ= -0.0157 YZ= 0.0071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1309 YYY= 0.0221 ZZZ= -858.6964 XYY= 0.0388 XXY= 0.0026 XXZ= -476.2790 XZZ= -0.0066 YZZ= -0.0015 YYZ= -429.7679 XYZ= -0.1740 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2228.7594 YYYY= -2048.9115 ZZZZ=-12512.6070 XXXY= -0.1119 XXXZ= 0.6962 YYYX= -0.4134 YYYZ= -0.2583 ZZZX= 0.2798 ZZZY= -0.0195 XXYY= -729.1953 XXZZ= -3224.0005 YYZZ= -3361.7916 XXYZ= -0.0664 YYXZ= 0.2471 ZZXY= 0.5040 N-N= 3.282116068369D+03 E-N=-1.021656814505D+04 KE= 7.867322229147D+02 Orbital energies and kinetic energies (alpha): 1 2 111 O -0.50027 1.34911 112 O -0.47802 1.16489 113 O -0.46584 1.20576 114 O -0.44572 0.93826 115 O -0.44548 0.94491 116 V -0.35227 0.81661 117 V -0.33499 0.62177 118 V -0.33425 0.62696 119 V -0.31975 0.57404 120 V -0.31845 0.57387 Total kinetic energy from orbitals= 7.867322229147D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 16:46:53 2008, MaxMem= 1009254400 cpu: 6.3 (Enter /share/apps//g03/l9999.exe) Final structure in terms of initial Z-matrix: Ag Ag,1,B1 Ag,2,B2,1,A1 Ag,2,B3,1,A2,3,D1,0 Ag,4,B4,2,A3,1,D2,0 Ag,3,B5,2,A4,1,D3,0 Ag,6,B6,3,A5,2,D4,0 Ag,7,B7,6,A6,3,D5,0 Ag,6,B8,3,A7,2,D6,0 Ag,4,B9,2,A8,1,D7,0 N,1,B10,7,A9,6,D8,0 C,11,B11,1,A10,7,D9,0 C,11,B12,1,A11,7,D10,0 C,12,B13,11,A12,1,D11,0 H,12,B14,11,A13,1,D12,0 C,13,B15,11,A14,1,D13,0 H,13,B16,11,A15,1,D14,0 C,16,B17,13,A16,11,D15,0 H,14,B18,12,A17,11,D16,0 H,16,B19,13,A18,11,D17,0 H,18,B20,16,A19,13,D18,0 Variables: B1=6.5099163 B2=2.89376272 B3=2.89374827 B4=2.96455614 B5=2.87456388 B6=2.92050138 B7=2.92469218 B8=2.92470467 B9=2.96445713 B10=2.21669597 B11=1.36679079 B12=1.36679292 B13=1.40161729 B14=1.08488093 B15=1.40161707 B16=1.08488072 B17=1.40823079 B18=1.08481281 B19=1.08481288 B20=1.08576794 A1=46.28436132 A2=46.28475328 A3=59.2809682 A4=114.61878272 A5=102.67964768 A6=90.01092655 A7=59.4183212 A8=59.28244297 A9=135.69618243 A10=120.54318268 A11=120.54337276 A12=122.00612325 A13=117.27086807 A14=122.00612921 A15=117.27067535 A16=119.07305598 A17=119.66392763 A18=119.66357811 A19=120.53617184 D1=179.99955015 D2=55.52123462 D3=-34.03054456 D4=23.35833033 D5=58.56894584 D6=105.70485911 D7=-55.52313312 D8=125.5420898 D9=44.86861715 D10=-135.1313976 D11=180. D12=-0.00044734 D13=-179.99912785 D14=-0.0001547 D15=-0.00083907 D16=179.99826652 D17=179.99880508 D18=179.9993333 1\1\GINC-A090\FOpt\RB3LYP\LANL2DZ\C5H5Ag10N1(2+)\VASILIY.ZNAMENSKIY\20 -Jul-2008\0\\#P b3lyp/lanl2dz Opt Pop=Regular nosymm Density=Current g eom=connectivity Freq=Raman\\Ag10pyrp2\\2,1\Ag,-0.0000181012,-0.000107 0195,0.1381246053\Ag,-0.0005947975,0.0001795727,6.6480408705\Ag,2.0911 316981,0.0011431868,4.6484053976\Ag,-2.0919702184,-0.0009437005,4.6480 592175\Ag,0.0006866648,-2.1007922728,4.6520899524\Ag,1.4609117488,-1.4 617532512,2.2555254729\Ag,-1.4595893723,-1.4629692384,2.2553584808\Ag, -1.4613648428,1.4617223971,2.2551314812\Ag,1.4591491155,1.46295089,2.2 554820268\Ag,-0.0015431563,2.1009854288,4.6518936842\N,0.0002086567,-0 .0002753561,-2.0785713454\C,-1.1768565122,-0.0045049741,-2.7732775843\ C,1.1774154641,0.0038490687,-2.7730423768\C,-1.2124967435,-0.004737957 9,-4.1744416544\H,-2.0950703881,-0.007726537,-2.1954890983\C,1.2133377 862,0.0038877214,-4.1741990425\H,2.0955109231,0.007153711,-2.195066609 7\C,0.0004928785,-0.0004700238,-4.8898122098\H,-2.1684786206,-0.008197 7506,-4.6871847822\H,2.1694261175,0.0072603548,-4.6867443642\H,0.00059 7049,-0.0005277916,-5.9755801467\\Version=AM64L-G03RevD.02\HF=-1705.81 03773\RMSD=4.013e-09\RMSF=3.891e-05\Thermal=0.\Dipole=0.0000254,-0.000 0249,-0.2198987\PG=C01 [X(C5H5Ag10N1)]\\@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Leave Link 9999 at Sun Jul 20 16:47:07 2008, MaxMem= 1009254400 cpu: 3.5 Job cpu time: 0 days 3 hours 11 minutes 7.6 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 03 at Sun Jul 20 16:47:07 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; 6/22=-1,28=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=2,22=-1,28=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 Sun Jul 20 16:47:08 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l101.exe) --------- Ag10pyrp2 --------- Redundant internal coordinates taken from checkpoint file: Ag10pyrp2.chk Charge = 2 Multiplicity = 1 Ag,0,-0.0000181012,-0.0001070195,0.1381246053 Ag,0,-0.0005947975,0.0001795727,6.6480408705 Ag,0,2.0911316981,0.0011431868,4.6484053976 Ag,0,-2.0919702184,-0.0009437005,4.6480592175 Ag,0,0.0006866648,-2.1007922728,4.6520899524 Ag,0,1.4609117488,-1.4617532512,2.2555254729 Ag,0,-1.4595893723,-1.4629692384,2.2553584808 Ag,0,-1.4613648428,1.4617223971,2.2551314812 Ag,0,1.4591491155,1.46295089,2.2554820268 Ag,0,-0.0015431563,2.1009854288,4.6518936842 N,0,0.0002086567,-0.0002753561,-2.0785713454 C,0,-1.1768565122,-0.0045049741,-2.7732775843 C,0,1.1774154641,0.0038490687,-2.7730423768 C,0,-1.2124967435,-0.0047379579,-4.1744416544 H,0,-2.0950703881,-0.007726537,-2.1954890983 C,0,1.2133377862,0.0038877214,-4.1741990425 H,0,2.0955109231,0.007153711,-2.1950666097 C,0,0.0004928785,-0.0004700238,-4.8898122098 H,0,-2.1684786206,-0.0081977506,-4.6871847822 H,0,2.1694261175,0.0072603548,-4.6867443642 H,0,0.000597049,-0.0005277916,-5.9755801467 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= 107 107 107 107 107 107 107 107 107 107 AtmWgt= 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff=-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 14 12 12 12 1 12 1 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 1 0 1 0 1 1 AtZEff= -4.5500000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Atom 21 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= -1.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Leave Link 101 at Sun Jul 20 16:47:18 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(1,6) 2.9587 calculate D2E/DX2 analytically ! ! R2 R(1,7) 2.9585 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.9587 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.9585 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.2167 calculate D2E/DX2 analytically ! ! R6 R(2,3) 2.8938 calculate D2E/DX2 analytically ! ! R7 R(2,4) 2.8937 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.8979 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.8979 calculate D2E/DX2 analytically ! ! R10 R(3,5) 2.9645 calculate D2E/DX2 analytically ! ! R11 R(3,6) 2.8746 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.8744 calculate D2E/DX2 analytically ! ! R13 R(3,10) 2.9646 calculate D2E/DX2 analytically ! ! R14 R(4,5) 2.9646 calculate D2E/DX2 analytically ! ! R15 R(4,7) 2.8744 calculate D2E/DX2 analytically ! ! R16 R(4,8) 2.8746 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.9645 calculate D2E/DX2 analytically ! ! R18 R(5,6) 2.8782 calculate D2E/DX2 analytically ! ! R19 R(5,7) 2.8781 calculate D2E/DX2 analytically ! ! R20 R(6,7) 2.9205 calculate D2E/DX2 analytically ! ! R21 R(6,9) 2.9247 calculate D2E/DX2 analytically ! ! R22 R(7,8) 2.9247 calculate D2E/DX2 analytically ! ! R23 R(8,9) 2.9205 calculate D2E/DX2 analytically ! ! R24 R(8,10) 2.8782 calculate D2E/DX2 analytically ! ! R25 R(9,10) 2.8781 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.3668 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.3668 calculate D2E/DX2 analytically ! ! R28 R(12,14) 1.4016 calculate D2E/DX2 analytically ! ! R29 R(12,15) 1.0849 calculate D2E/DX2 analytically ! ! R30 R(13,16) 1.4016 calculate D2E/DX2 analytically ! ! R31 R(13,17) 1.0849 calculate D2E/DX2 analytically ! ! R32 R(14,18) 1.4082 calculate D2E/DX2 analytically ! ! R33 R(14,19) 1.0848 calculate D2E/DX2 analytically ! ! R34 R(16,18) 1.4082 calculate D2E/DX2 analytically ! ! R35 R(16,20) 1.0848 calculate D2E/DX2 analytically ! ! R36 R(18,21) 1.0858 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 88.6192 calculate D2E/DX2 analytically ! ! A2 A(6,1,11) 135.6888 calculate D2E/DX2 analytically ! ! A3 A(7,1,9) 88.606 calculate D2E/DX2 analytically ! ! A4 A(7,1,11) 135.6962 calculate D2E/DX2 analytically ! ! A5 A(8,1,11) 135.692 calculate D2E/DX2 analytically ! ! A6 A(9,1,11) 135.6978 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 92.5691 calculate D2E/DX2 analytically ! ! A8 A(5,2,10) 92.9317 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 114.6188 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 114.6141 calculate D2E/DX2 analytically ! ! A11 A(5,3,9) 101.9221 calculate D2E/DX2 analytically ! ! A12 A(5,3,10) 90.2549 calculate D2E/DX2 analytically ! ! A13 A(6,3,10) 101.9283 calculate D2E/DX2 analytically ! ! A14 A(2,4,7) 114.6141 calculate D2E/DX2 analytically ! ! A15 A(2,4,8) 114.6197 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 101.9285 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 90.2554 calculate D2E/DX2 analytically ! ! A18 A(7,4,10) 101.922 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 114.3778 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 114.3723 calculate D2E/DX2 analytically ! ! A21 A(3,5,4) 89.7446 calculate D2E/DX2 analytically ! ! A22 A(3,5,7) 101.5144 calculate D2E/DX2 analytically ! ! A23 A(4,5,6) 101.521 calculate D2E/DX2 analytically ! ! A24 A(1,6,3) 116.9088 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 117.0689 calculate D2E/DX2 analytically ! ! A26 A(3,6,7) 102.6796 calculate D2E/DX2 analytically ! ! A27 A(5,6,9) 102.8108 calculate D2E/DX2 analytically ! ! A28 A(7,6,9) 89.9893 calculate D2E/DX2 analytically ! ! A29 A(1,7,4) 116.9195 calculate D2E/DX2 analytically ! ! A30 A(1,7,5) 117.0783 calculate D2E/DX2 analytically ! ! A31 A(4,7,6) 102.6939 calculate D2E/DX2 analytically ! ! A32 A(5,7,8) 102.8256 calculate D2E/DX2 analytically ! ! A33 A(6,7,8) 90.0109 calculate D2E/DX2 analytically ! ! A34 A(1,8,4) 116.909 calculate D2E/DX2 analytically ! ! A35 A(1,8,10) 117.0679 calculate D2E/DX2 analytically ! ! A36 A(4,8,9) 102.679 calculate D2E/DX2 analytically ! ! A37 A(7,8,9) 89.9893 calculate D2E/DX2 analytically ! ! A38 A(7,8,10) 102.8107 calculate D2E/DX2 analytically ! ! A39 A(1,9,3) 116.9195 calculate D2E/DX2 analytically ! ! A40 A(1,9,10) 117.0788 calculate D2E/DX2 analytically ! ! A41 A(3,9,8) 102.6943 calculate D2E/DX2 analytically ! ! A42 A(6,9,8) 90.0104 calculate D2E/DX2 analytically ! ! A43 A(6,9,10) 102.8253 calculate D2E/DX2 analytically ! ! A44 A(2,10,8) 114.3777 calculate D2E/DX2 analytically ! ! A45 A(2,10,9) 114.3721 calculate D2E/DX2 analytically ! ! A46 A(3,10,4) 89.7448 calculate D2E/DX2 analytically ! ! A47 A(3,10,8) 101.5211 calculate D2E/DX2 analytically ! ! A48 A(4,10,9) 101.5148 calculate D2E/DX2 analytically ! ! A49 A(1,11,12) 120.5432 calculate D2E/DX2 analytically ! ! A50 A(1,11,13) 120.5434 calculate D2E/DX2 analytically ! ! A51 A(12,11,13) 118.9134 calculate D2E/DX2 analytically ! ! A52 A(11,12,14) 122.0061 calculate D2E/DX2 analytically ! ! A53 A(11,12,15) 117.2709 calculate D2E/DX2 analytically ! ! A54 A(14,12,15) 120.723 calculate D2E/DX2 analytically ! ! A55 A(11,13,16) 122.0061 calculate D2E/DX2 analytically ! ! A56 A(11,13,17) 117.2707 calculate D2E/DX2 analytically ! ! A57 A(16,13,17) 120.7232 calculate D2E/DX2 analytically ! ! A58 A(12,14,18) 119.0731 calculate D2E/DX2 analytically ! ! A59 A(12,14,19) 119.6639 calculate D2E/DX2 analytically ! ! A60 A(18,14,19) 121.263 calculate D2E/DX2 analytically ! ! A61 A(13,16,18) 119.0731 calculate D2E/DX2 analytically ! ! A62 A(13,16,20) 119.6636 calculate D2E/DX2 analytically ! ! A63 A(18,16,20) 121.2634 calculate D2E/DX2 analytically ! ! A64 A(14,18,16) 118.9282 calculate D2E/DX2 analytically ! ! A65 A(14,18,21) 120.5357 calculate D2E/DX2 analytically ! ! A66 A(16,18,21) 120.5362 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) -35.2669 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,5) 35.3936 calculate D2E/DX2 analytically ! ! D3 D(11,1,6,3) 144.7348 calculate D2E/DX2 analytically ! ! D4 D(11,1,6,5) -144.6047 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,4) 35.2718 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,5) -35.4014 calculate D2E/DX2 analytically ! ! D7 D(11,1,7,4) -144.7304 calculate D2E/DX2 analytically ! ! D8 D(11,1,7,5) 144.5965 calculate D2E/DX2 analytically ! ! D9 D(6,1,8,4) -35.2647 calculate D2E/DX2 analytically ! ! D10 D(6,1,8,10) 35.3947 calculate D2E/DX2 analytically ! ! D11 D(11,1,8,4) 144.7336 calculate D2E/DX2 analytically ! ! D12 D(11,1,8,10) -144.6069 calculate D2E/DX2 analytically ! ! D13 D(7,1,9,3) 35.2731 calculate D2E/DX2 analytically ! ! D14 D(7,1,9,10) -35.4007 calculate D2E/DX2 analytically ! ! D15 D(11,1,9,3) -144.7247 calculate D2E/DX2 analytically ! ! D16 D(11,1,9,10) 144.6015 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,12) 134.7837 calculate D2E/DX2 analytically ! ! D18 D(6,1,11,13) -45.2163 calculate D2E/DX2 analytically ! ! D19 D(7,1,11,12) 44.8686 calculate D2E/DX2 analytically ! ! D20 D(7,1,11,13) -135.1314 calculate D2E/DX2 analytically ! ! D21 D(8,1,11,12) -45.2139 calculate D2E/DX2 analytically ! ! D22 D(8,1,11,13) 134.7861 calculate D2E/DX2 analytically ! ! D23 D(9,1,11,12) -135.1344 calculate D2E/DX2 analytically ! ! D24 D(9,1,11,13) 44.8656 calculate D2E/DX2 analytically ! ! D25 D(4,2,3,6) -34.0309 calculate D2E/DX2 analytically ! ! D26 D(4,2,3,9) 34.0241 calculate D2E/DX2 analytically ! ! D27 D(3,2,4,7) 34.0246 calculate D2E/DX2 analytically ! ! D28 D(3,2,4,8) -34.03 calculate D2E/DX2 analytically ! ! D29 D(10,2,5,6) 33.852 calculate D2E/DX2 analytically ! ! D30 D(10,2,5,7) -33.8457 calculate D2E/DX2 analytically ! ! D31 D(5,2,10,8) 33.8517 calculate D2E/DX2 analytically ! ! D32 D(5,2,10,9) -33.8462 calculate D2E/DX2 analytically ! ! D33 D(9,3,5,4) -58.1969 calculate D2E/DX2 analytically ! ! D34 D(9,3,5,7) -0.0518 calculate D2E/DX2 analytically ! ! D35 D(10,3,5,4) 0.1453 calculate D2E/DX2 analytically ! ! D36 D(10,3,5,7) 58.2904 calculate D2E/DX2 analytically ! ! D37 D(2,3,6,1) 86.41 calculate D2E/DX2 analytically ! ! D38 D(2,3,6,7) 23.3583 calculate D2E/DX2 analytically ! ! D39 D(10,3,6,1) 24.9325 calculate D2E/DX2 analytically ! ! D40 D(10,3,6,7) -38.1191 calculate D2E/DX2 analytically ! ! D41 D(2,3,9,1) -86.4144 calculate D2E/DX2 analytically ! ! D42 D(2,3,9,8) -23.3485 calculate D2E/DX2 analytically ! ! D43 D(5,3,9,1) -24.9386 calculate D2E/DX2 analytically ! ! D44 D(5,3,9,8) 38.1272 calculate D2E/DX2 analytically ! ! D45 D(5,3,10,4) -0.1453 calculate D2E/DX2 analytically ! ! D46 D(5,3,10,8) -58.2924 calculate D2E/DX2 analytically ! ! D47 D(6,3,10,4) 58.1984 calculate D2E/DX2 analytically ! ! D48 D(6,3,10,8) 0.0513 calculate D2E/DX2 analytically ! ! D49 D(8,4,5,3) 58.1988 calculate D2E/DX2 analytically ! ! D50 D(8,4,5,6) 0.052 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,3) -0.1453 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,6) -58.2921 calculate D2E/DX2 analytically ! ! D53 D(2,4,7,1) -86.4137 calculate D2E/DX2 analytically ! ! D54 D(2,4,7,6) -23.3484 calculate D2E/DX2 analytically ! ! D55 D(10,4,7,1) -24.9372 calculate D2E/DX2 analytically ! ! D56 D(10,4,7,6) 38.128 calculate D2E/DX2 analytically ! ! D57 D(2,4,8,1) 86.4079 calculate D2E/DX2 analytically ! ! D58 D(2,4,8,9) 23.3573 calculate D2E/DX2 analytically ! ! D59 D(5,4,8,1) 24.9305 calculate D2E/DX2 analytically ! ! D60 D(5,4,8,9) -38.1201 calculate D2E/DX2 analytically ! ! D61 D(5,4,10,3) 0.1453 calculate D2E/DX2 analytically ! ! D62 D(5,4,10,9) 58.2901 calculate D2E/DX2 analytically ! ! D63 D(7,4,10,3) -58.1971 calculate D2E/DX2 analytically ! ! D64 D(7,4,10,9) -0.0524 calculate D2E/DX2 analytically ! ! D65 D(2,5,6,1) -86.2322 calculate D2E/DX2 analytically ! ! D66 D(2,5,6,9) -23.1744 calculate D2E/DX2 analytically ! ! D67 D(4,5,6,1) -25.0691 calculate D2E/DX2 analytically ! ! D68 D(4,5,6,9) 37.9887 calculate D2E/DX2 analytically ! ! D69 D(2,5,7,1) 86.2383 calculate D2E/DX2 analytically ! ! D70 D(2,5,7,8) 23.1656 calculate D2E/DX2 analytically ! ! D71 D(3,5,7,1) 25.0763 calculate D2E/DX2 analytically ! ! D72 D(3,5,7,8) -37.9963 calculate D2E/DX2 analytically ! ! D73 D(3,6,7,4) -0.0049 calculate D2E/DX2 analytically ! ! D74 D(3,6,7,8) 58.5689 calculate D2E/DX2 analytically ! ! D75 D(9,6,7,4) -58.5702 calculate D2E/DX2 analytically ! ! D76 D(9,6,7,8) 0.0036 calculate D2E/DX2 analytically ! ! D77 D(5,6,9,8) -58.6461 calculate D2E/DX2 analytically ! ! D78 D(5,6,9,10) 0.0039 calculate D2E/DX2 analytically ! ! D79 D(7,6,9,8) -0.0036 calculate D2E/DX2 analytically ! ! D80 D(7,6,9,10) 58.6464 calculate D2E/DX2 analytically ! ! D81 D(5,7,8,9) 58.6463 calculate D2E/DX2 analytically ! ! D82 D(5,7,8,10) 0.0042 calculate D2E/DX2 analytically ! ! D83 D(6,7,8,9) -0.0036 calculate D2E/DX2 analytically ! ! D84 D(6,7,8,10) -58.6457 calculate D2E/DX2 analytically ! ! D85 D(4,8,9,3) -0.004 calculate D2E/DX2 analytically ! ! D86 D(4,8,9,6) 58.5694 calculate D2E/DX2 analytically ! ! D87 D(7,8,9,3) -58.5699 calculate D2E/DX2 analytically ! ! D88 D(7,8,9,6) 0.0036 calculate D2E/DX2 analytically ! ! D89 D(1,8,10,2) -86.2325 calculate D2E/DX2 analytically ! ! D90 D(1,8,10,3) -25.0692 calculate D2E/DX2 analytically ! ! D91 D(7,8,10,2) -23.1744 calculate D2E/DX2 analytically ! ! D92 D(7,8,10,3) 37.9888 calculate D2E/DX2 analytically ! ! D93 D(1,9,10,2) 86.2382 calculate D2E/DX2 analytically ! ! D94 D(1,9,10,4) 25.0764 calculate D2E/DX2 analytically ! ! D95 D(6,9,10,2) 23.166 calculate D2E/DX2 analytically ! ! D96 D(6,9,10,4) -37.9957 calculate D2E/DX2 analytically ! ! D97 D(1,11,12,14) 180.0 calculate D2E/DX2 analytically ! ! D98 D(1,11,12,15) -0.0004 calculate D2E/DX2 analytically ! ! D99 D(13,11,12,14) 0.0 calculate D2E/DX2 analytically ! ! D100 D(13,11,12,15) 179.9996 calculate D2E/DX2 analytically ! ! D101 D(1,11,13,16) -179.9991 calculate D2E/DX2 analytically ! ! D102 D(1,11,13,17) -0.0002 calculate D2E/DX2 analytically ! ! D103 D(12,11,13,16) 0.0009 calculate D2E/DX2 analytically ! ! D104 D(12,11,13,17) 179.9998 calculate D2E/DX2 analytically ! ! D105 D(11,12,14,18) -0.0008 calculate D2E/DX2 analytically ! ! D106 D(11,12,14,19) 179.9983 calculate D2E/DX2 analytically ! ! D107 D(15,12,14,18) 179.9996 calculate D2E/DX2 analytically ! ! D108 D(15,12,14,19) -0.0013 calculate D2E/DX2 analytically ! ! D109 D(11,13,16,18) -0.0008 calculate D2E/DX2 analytically ! ! D110 D(11,13,16,20) 179.9988 calculate D2E/DX2 analytically ! ! D111 D(17,13,16,18) -179.9998 calculate D2E/DX2 analytically ! ! D112 D(17,13,16,20) -0.0001 calculate D2E/DX2 analytically ! ! D113 D(12,14,18,16) 0.0008 calculate D2E/DX2 analytically ! ! D114 D(12,14,18,21) -179.9985 calculate D2E/DX2 analytically ! ! D115 D(19,14,18,16) -179.9983 calculate D2E/DX2 analytically ! ! D116 D(19,14,18,21) 0.0024 calculate D2E/DX2 analytically ! ! D117 D(13,16,18,14) 0.0 calculate D2E/DX2 analytically ! ! D118 D(13,16,18,21) 179.9993 calculate D2E/DX2 analytically ! ! D119 D(20,16,18,14) -179.9997 calculate D2E/DX2 analytically ! ! D120 D(20,16,18,21) -0.0003 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 Sun Jul 20 16:47:29 2008, MaxMem= 1009254400 cpu: 0.3 (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 Sun Jul 20 16:47:40 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 47 0 -0.000018 -0.000107 0.138125 2 47 0 -0.000595 0.000180 6.648041 3 47 0 2.091132 0.001143 4.648405 4 47 0 -2.091970 -0.000944 4.648059 5 47 0 0.000687 -2.100792 4.652090 6 47 0 1.460912 -1.461753 2.255525 7 47 0 -1.459589 -1.462969 2.255358 8 47 0 -1.461365 1.461722 2.255131 9 47 0 1.459149 1.462951 2.255482 10 47 0 -0.001543 2.100985 4.651894 11 7 0 0.000209 -0.000275 -2.078571 12 6 0 -1.176857 -0.004505 -2.773278 13 6 0 1.177415 0.003849 -2.773042 14 6 0 -1.212497 -0.004738 -4.174442 15 1 0 -2.095070 -0.007727 -2.195489 16 6 0 1.213338 0.003888 -4.174199 17 1 0 2.095511 0.007154 -2.195067 18 6 0 0.000493 -0.000470 -4.889812 19 1 0 -2.168479 -0.008198 -4.687185 20 1 0 2.169426 0.007260 -4.686744 21 1 0 0.000597 -0.000528 -5.975580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.509916 0.000000 3 Ag 4.971473 2.893763 0.000000 4 Ag 4.971496 2.893748 4.183102 0.000000 5 Ag 4.978831 2.897914 2.964474 2.964556 0.000000 6 Ag 2.958735 4.854631 2.874564 4.525611 2.878220 7 Ag 2.958546 4.854393 4.525253 2.874446 2.878115 8 Ag 2.958749 4.854648 4.525625 2.874571 4.535914 9 Ag 2.958532 4.854392 2.874433 4.525247 4.535538 10 Ag 4.978825 2.897929 2.964564 2.964457 4.201778 11 N 2.216696 8.726612 7.044443 7.044485 7.050814 12 C 3.140260 9.494464 8.109325 7.477545 7.804941 13 C 3.140264 9.494447 7.477484 8.109356 7.806843 14 C 4.479772 10.890127 9.421073 8.866229 9.152755 15 H 3.136089 9.088174 8.022672 6.843552 7.460728 16 C 4.479775 10.890111 8.866165 9.421111 9.154429 17 H 3.136092 9.088138 6.843476 8.022683 7.464267 18 C 5.027937 11.537853 9.764649 9.764701 9.770325 19 H 5.290170 11.540673 10.261462 9.335560 9.813576 20 H 5.290170 11.540641 9.335480 10.261487 9.816371 21 H 6.113705 12.623621 10.827715 10.827768 10.833212 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.920501 0.000000 8 Ag 4.133571 2.924692 0.000000 9 Ag 2.924705 4.132801 2.920514 0.000000 10 Ag 4.535908 4.535532 2.878230 2.878107 0.000000 11 N 4.801455 4.801399 4.801522 4.801412 7.050848 12 C 5.862615 5.243495 5.245538 5.864331 7.806896 13 C 5.245460 5.864313 5.862686 5.243511 7.804973 14 C 7.114386 6.597713 6.599383 7.115878 9.154489 15 H 5.879688 4.725633 4.729576 5.882730 7.464327 16 C 6.599299 7.115857 7.114465 6.597733 9.152796 17 H 4.729500 5.882711 5.879745 4.725641 7.460739 18 C 7.438012 7.438024 7.438095 7.438045 9.770377 19 H 7.967843 7.128660 7.131369 7.970231 9.816448 20 H 7.131276 7.970202 7.967920 7.128677 9.813611 21 H 8.486389 8.486414 8.486467 8.486432 10.833262 11 12 13 14 15 11 N 0.000000 12 C 1.366791 0.000000 13 C 1.366793 2.354287 0.000000 14 C 2.421435 1.401617 2.770501 0.000000 15 H 2.098552 1.084881 3.323081 2.166841 0.000000 16 C 2.421437 2.770502 1.401617 2.425850 3.854996 17 H 2.098551 3.323079 1.084881 3.854994 4.190608 18 C 2.811241 2.421959 2.421958 1.408232 3.413329 19 H 3.392364 2.155544 3.854749 1.084813 2.492777 20 H 3.392363 3.854750 2.155540 3.420526 4.938877 21 H 3.897009 3.411914 3.411916 2.171570 4.322148 16 17 18 19 20 16 C 0.000000 17 H 2.166842 0.000000 18 C 1.408231 3.413329 0.000000 19 H 3.420524 4.938876 2.178429 0.000000 20 H 1.084813 2.492774 2.178432 4.337932 0.000000 21 H 2.171574 4.322153 1.085768 2.522877 2.522891 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1332676 0.0564382 0.0559638 Leave Link 202 at Sun Jul 20 16:47:51 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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.1160683689 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 16:48:02 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= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 16:48:31 2008, MaxMem= 1009254400 cpu: 64.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 16:48:42 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the checkpoint file: Ag10pyrp2.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jul 20 16:48:53 2008, MaxMem= 1009254400 cpu: 2.6 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.81037733067 DIIS: error= 4.48D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81037733067 IErMin= 1 ErrMin= 4.48D-09 ErrMax= 4.48D-09 EMaxC= 1.00D-01 BMatC= 3.64D-15 BMatP= 3.64D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.49D-09 MaxDP=5.44D-08 OVMax= 1.47D-07 SCF Done: E(RB+HF-LYP) = -1705.81037733 A.U. after 1 cycles Convg = 0.1488D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867322213021D+02 PE=-1.021656814344D+04 EE= 4.441909476434D+03 Leave Link 502 at Sun Jul 20 16:49:55 2008, MaxMem= 1009254400 cpu: 199.2 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 115 NBE= 115 NFC= 0 NFV= 0 NROrb= 284 NOA= 115 NOB= 115 NVA= 169 NVB= 169 **** Warning!!: The largest alpha MO coefficient is 0.11217732D+02 **** Warning!!: The smallest alpha delta epsilon is 0.93209041D-01 Leave Link 801 at Sun Jul 20 16:50:06 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Jul 20 16:50:49 2008, MaxMem= 1009254400 cpu: 112.7 (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 Sun Jul 20 16:51:01 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 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 Sun Jul 20 17:07:50 2008, MaxMem= 1009254400 cpu: 3976.7 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT 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= 1009254209 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T 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 66 degrees of freedom in the 1st order CPHF. 66 vectors were produced by pass 0. AX will form 66 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 60 vectors were produced by pass 5. 34 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.87D-15 Conv= 1.00D-12. Inverted reduced A of dimension 424 with in-core refinement. Isotropic polarizability for W= 0.000000 389.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jul 20 17:47:32 2008, MaxMem= 1009254400 cpu: 9165.5 (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 -- -14.58949 -10.45230 -10.45228 -10.42022 -10.41315 Alpha occ. eigenvalues -- -10.41313 -3.86779 -3.85975 -3.85840 -3.85833 Alpha occ. eigenvalues -- -3.85833 -3.85825 -3.85795 -3.85794 -3.85776 Alpha occ. eigenvalues -- -3.85775 -2.50699 -2.50686 -2.50682 -2.49961 Alpha occ. eigenvalues -- -2.49946 -2.49919 -2.49866 -2.49866 -2.49861 Alpha occ. eigenvalues -- -2.49832 -2.49817 -2.49797 -2.49765 -2.49700 Alpha occ. eigenvalues -- -2.49694 -2.49690 -2.49689 -2.49686 -2.49639 Alpha occ. eigenvalues -- -2.49636 -2.49636 -2.49632 -2.49546 -2.49506 Alpha occ. eigenvalues -- -2.49505 -2.49504 -2.49473 -2.49463 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-0.02392 33 6PY -0.02354 34 6PZ 0.00634 35 7D 0 1.69314 36 7D+1 1.68185 37 7D-1 1.68231 38 7D+2 1.68282 39 7D-2 1.69422 40 8D 0 0.29755 41 8D+1 0.29048 42 8D-1 0.29048 43 8D+2 0.29277 44 8D-2 0.29795 45 3 Ag 1S 1.98867 46 2S 0.64735 47 3S 0.09284 48 4PX 1.99820 49 4PY 1.99815 50 4PZ 1.99807 51 5PX 0.05421 52 5PY 0.09593 53 5PZ 0.09401 54 6PX -0.01862 55 6PY -0.01822 56 6PZ -0.02735 57 7D 0 1.67836 58 7D+1 1.68491 59 7D-1 1.67506 60 7D+2 1.69065 61 7D-2 1.68594 62 8D 0 0.29443 63 8D+1 0.29296 64 8D-1 0.29409 65 8D+2 0.29541 66 8D-2 0.28914 67 4 Ag 1S 1.98867 68 2S 0.64735 69 3S 0.09284 70 4PX 1.99820 71 4PY 1.99815 72 4PZ 1.99807 73 5PX 0.05421 74 5PY 0.09593 75 5PZ 0.09401 76 6PX -0.01862 77 6PY -0.01822 78 6PZ -0.02736 79 7D 0 1.67836 80 7D+1 1.68491 81 7D-1 1.67505 82 7D+2 1.69065 83 7D-2 1.68594 84 8D 0 0.29443 85 8D+1 0.29296 86 8D-1 0.29409 87 8D+2 0.29541 88 8D-2 0.28914 89 5 Ag 1S 1.98872 90 2S 0.64887 91 3S 0.10193 92 4PX 1.99814 93 4PY 1.99820 94 4PZ 1.99807 95 5PX 0.09389 96 5PY 0.05476 97 5PZ 0.09350 98 6PX -0.01330 99 6PY -0.01818 100 6PZ -0.02305 101 7D 0 1.67839 102 7D+1 1.67532 103 7D-1 1.68488 104 7D+2 1.69072 105 7D-2 1.68564 106 8D 0 0.29445 107 8D+1 0.29401 108 8D-1 0.29297 109 8D+2 0.29542 110 8D-2 0.28917 111 6 Ag 1S 1.98837 112 2S 0.67261 113 3S 0.11357 114 4PX 1.99816 115 4PY 1.99817 116 4PZ 1.99803 117 5PX 0.07709 118 5PY 0.07712 119 5PZ 0.08047 120 6PX -0.02032 121 6PY -0.01903 122 6PZ -0.02122 123 7D 0 1.68031 124 7D+1 1.67823 125 7D-1 1.67798 126 7D+2 1.68433 127 7D-2 1.68924 128 8D 0 0.29358 129 8D+1 0.29415 130 8D-1 0.29396 131 8D+2 0.28919 132 8D-2 0.29605 133 7 Ag 1S 1.98837 134 2S 0.67268 135 3S 0.11328 136 4PX 1.99816 137 4PY 1.99817 138 4PZ 1.99803 139 5PX 0.07713 140 5PY 0.07708 141 5PZ 0.08049 142 6PX -0.02034 143 6PY -0.01903 144 6PZ -0.02120 145 7D 0 1.68030 146 7D+1 1.67821 147 7D-1 1.67799 148 7D+2 1.68434 149 7D-2 1.68923 150 8D 0 0.29358 151 8D+1 0.29415 152 8D-1 0.29396 153 8D+2 0.28919 154 8D-2 0.29605 155 8 Ag 1S 1.98837 156 2S 0.67261 157 3S 0.11357 158 4PX 1.99816 159 4PY 1.99817 160 4PZ 1.99803 161 5PX 0.07709 162 5PY 0.07712 163 5PZ 0.08047 164 6PX -0.02032 165 6PY -0.01903 166 6PZ -0.02121 167 7D 0 1.68031 168 7D+1 1.67823 169 7D-1 1.67799 170 7D+2 1.68433 171 7D-2 1.68924 172 8D 0 0.29358 173 8D+1 0.29415 174 8D-1 0.29396 175 8D+2 0.28919 176 8D-2 0.29605 177 9 Ag 1S 1.98837 178 2S 0.67268 179 3S 0.11327 180 4PX 1.99816 181 4PY 1.99817 182 4PZ 1.99803 183 5PX 0.07713 184 5PY 0.07708 185 5PZ 0.08049 186 6PX -0.02034 187 6PY -0.01903 188 6PZ -0.02120 189 7D 0 1.68030 190 7D+1 1.67822 191 7D-1 1.67798 192 7D+2 1.68434 193 7D-2 1.68924 194 8D 0 0.29358 195 8D+1 0.29415 196 8D-1 0.29396 197 8D+2 0.28919 198 8D-2 0.29605 199 10 Ag 1S 1.98872 200 2S 0.64887 201 3S 0.10193 202 4PX 1.99814 203 4PY 1.99820 204 4PZ 1.99807 205 5PX 0.09389 206 5PY 0.05475 207 5PZ 0.09350 208 6PX -0.01330 209 6PY -0.01818 210 6PZ -0.02305 211 7D 0 1.67839 212 7D+1 1.67532 213 7D-1 1.68489 214 7D+2 1.69072 215 7D-2 1.68564 216 8D 0 0.29445 217 8D+1 0.29401 218 8D-1 0.29297 219 8D+2 0.29542 220 8D-2 0.28917 221 11 N 1S 1.99872 222 2S 0.84829 223 3S 0.75258 224 4PX 0.97289 225 4PY 0.91923 226 4PZ 1.09833 227 5PX -0.05359 228 5PY 0.37331 229 5PZ 0.36686 230 12 C 1S 1.99814 231 2S 0.76099 232 3S 0.47745 233 4PX 0.89395 234 4PY 0.74187 235 4PZ 0.94394 236 5PX 0.08391 237 5PY 0.20905 238 5PZ 0.02792 239 13 C 1S 1.99814 240 2S 0.76099 241 3S 0.47745 242 4PX 0.89393 243 4PY 0.74187 244 4PZ 0.94396 245 5PX 0.08389 246 5PY 0.20905 247 5PZ 0.02794 248 14 C 1S 1.99819 249 2S 0.75145 250 3S 0.52435 251 4PX 0.96726 252 4PY 0.73182 253 4PZ 0.91983 254 5PX 0.07851 255 5PY 0.22160 256 5PZ -0.03538 257 15 H 1S 0.52268 258 2S 0.23566 259 16 C 1S 1.99819 260 2S 0.75145 261 3S 0.52435 262 4PX 0.96727 263 4PY 0.73182 264 4PZ 0.91982 265 5PX 0.07855 266 5PY 0.22160 267 5PZ -0.03542 268 17 H 1S 0.52268 269 2S 0.23566 270 18 C 1S 1.99819 271 2S 0.76063 272 3S 0.52125 273 4PX 0.92278 274 4PY 0.67929 275 4PZ 0.98375 276 5PX -0.07049 277 5PY 0.20270 278 5PZ 0.14086 279 19 H 1S 0.51369 280 2S 0.21612 281 20 H 1S 0.51369 282 2S 0.21612 283 21 H 1S 0.51443 284 2S 0.20418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.516018 -0.011937 0.006268 0.006266 0.006464 0.057276 2 Ag -0.011937 18.651541 0.069990 0.069988 0.073112 0.005357 3 Ag 0.006268 0.069990 18.501618 -0.016164 0.047042 0.073310 4 Ag 0.006266 0.069988 -0.016164 18.501616 0.047072 -0.008982 5 Ag 0.006464 0.073112 0.047042 0.047072 18.508399 0.077535 6 Ag 0.057276 0.005357 0.073310 -0.008982 0.077535 18.542073 7 Ag 0.057190 0.005367 -0.008984 0.073284 0.077503 0.046854 8 Ag 0.057278 0.005355 -0.008982 0.073310 -0.009186 -0.018379 9 Ag 0.057190 0.005368 0.073285 -0.008984 -0.009182 0.055406 10 Ag 0.006464 0.073114 0.047073 0.047042 -0.016254 -0.009186 11 N 0.142026 -0.000008 0.000371 0.000371 -0.000162 0.000077 12 C -0.009729 -0.000001 -0.000083 -0.000317 0.000083 -0.002435 13 C -0.009730 -0.000001 -0.000317 -0.000083 0.000081 0.002740 14 C -0.001259 0.000000 0.000003 0.000056 -0.000008 -0.000259 15 H 0.010953 0.000002 -0.000044 -0.000263 0.000024 0.001472 16 C -0.001259 0.000000 0.000056 0.000003 -0.000008 0.000818 17 H 0.010953 0.000002 -0.000263 -0.000044 0.000020 -0.003569 18 C -0.004808 0.000000 -0.000004 -0.000004 0.000002 0.000157 19 H 0.001697 0.000000 0.000000 -0.000010 -0.000001 0.000120 20 H 0.001697 0.000000 -0.000010 0.000000 -0.000001 -0.000305 21 H 0.000421 0.000000 0.000001 0.000001 0.000000 -0.000024 7 8 9 10 11 12 1 Ag 0.057190 0.057278 0.057190 0.006464 0.142026 -0.009729 2 Ag 0.005367 0.005355 0.005368 0.073114 -0.000008 -0.000001 3 Ag -0.008984 -0.008982 0.073285 0.047073 0.000371 -0.000083 4 Ag 0.073284 0.073310 -0.008984 0.047042 0.000371 -0.000317 5 Ag 0.077503 -0.009186 -0.009182 -0.016254 -0.000162 0.000083 6 Ag 0.046854 -0.018379 0.055406 -0.009186 0.000077 -0.002435 7 Ag 18.542003 0.055408 -0.018454 -0.009182 0.000050 0.002785 8 Ag 0.055408 18.542072 0.046854 0.077535 0.000078 0.002739 9 Ag -0.018454 0.046854 18.542002 0.077502 0.000050 -0.002443 10 Ag -0.009182 0.077535 0.077502 18.508398 -0.000162 0.000081 11 N 0.000050 0.000078 0.000050 -0.000162 6.507178 0.400532 12 C 0.002785 0.002739 -0.002443 0.000081 0.400532 5.190571 13 C -0.002443 -0.002435 0.002785 0.000083 0.400533 -0.152419 14 C 0.000812 0.000818 -0.000261 -0.000008 -0.046539 0.482822 15 H -0.003542 -0.003570 0.001477 0.000020 -0.028490 0.329139 16 C -0.000261 -0.000259 0.000812 -0.000008 -0.046539 -0.024041 17 H 0.001476 0.001472 -0.003542 0.000024 -0.028490 0.002687 18 C 0.000159 0.000157 0.000159 0.000002 -0.030549 -0.065603 19 H -0.000307 -0.000305 0.000121 -0.000001 0.003216 -0.021953 20 H 0.000121 0.000120 -0.000307 -0.000001 0.003216 0.000536 21 H -0.000025 -0.000024 -0.000025 0.000000 -0.000143 0.004266 13 14 15 16 17 18 1 Ag -0.009730 -0.001259 0.010953 -0.001259 0.010953 -0.004808 2 Ag -0.000001 0.000000 0.000002 0.000000 0.000002 0.000000 3 Ag -0.000317 0.000003 -0.000044 0.000056 -0.000263 -0.000004 4 Ag -0.000083 0.000056 -0.000263 0.000003 -0.000044 -0.000004 5 Ag 0.000081 -0.000008 0.000024 -0.000008 0.000020 0.000002 6 Ag 0.002740 -0.000259 0.001472 0.000818 -0.003569 0.000157 7 Ag -0.002443 0.000812 -0.003542 -0.000261 0.001476 0.000159 8 Ag -0.002435 0.000818 -0.003570 -0.000259 0.001472 0.000157 9 Ag 0.002785 -0.000261 0.001477 0.000812 -0.003542 0.000159 10 Ag 0.000083 -0.000008 0.000020 -0.000008 0.000024 0.000002 11 N 0.400533 -0.046539 -0.028490 -0.046539 -0.028490 -0.030549 12 C -0.152419 0.482822 0.329139 -0.024041 0.002687 -0.065603 13 C 5.190571 -0.024041 0.002687 0.482822 0.329138 -0.065603 14 C -0.024041 5.005776 -0.031731 -0.048811 -0.000378 0.515508 15 H 0.002687 -0.031731 0.475533 -0.000378 -0.000140 0.005183 16 C 0.482822 -0.048811 -0.000378 5.005773 -0.031731 0.515509 17 H 0.329138 -0.000378 -0.000140 -0.031731 0.475533 0.005183 18 C -0.065603 0.515508 0.005183 0.515509 0.005183 4.964213 19 H 0.000536 0.326509 0.000066 0.003831 0.000002 -0.017194 20 H -0.021953 0.003831 0.000002 0.326509 0.000066 -0.017194 21 H 0.004266 -0.025215 -0.000057 -0.025214 -0.000057 0.333690 19 20 21 1 Ag 0.001697 0.001697 0.000421 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000010 0.000001 4 Ag -0.000010 0.000000 0.000001 5 Ag -0.000001 -0.000001 0.000000 6 Ag 0.000120 -0.000305 -0.000024 7 Ag -0.000307 0.000121 -0.000025 8 Ag -0.000305 0.000120 -0.000024 9 Ag 0.000121 -0.000307 -0.000025 10 Ag -0.000001 -0.000001 0.000000 11 N 0.003216 0.003216 -0.000143 12 C -0.021953 0.000536 0.004266 13 C 0.000536 -0.021953 0.004266 14 C 0.326509 0.003831 -0.025215 15 H 0.000066 0.000002 -0.000057 16 C 0.003831 0.326509 -0.025214 17 H 0.000002 0.000066 -0.000057 18 C -0.017194 -0.017194 0.333690 19 H 0.435575 -0.000077 -0.002018 20 H -0.000077 0.435575 -0.002018 21 H -0.002018 -0.002018 0.430788 Mulliken atomic charges: 1 1 Ag 0.100560 2 Ag 0.052752 3 Ag 0.215834 4 Ag 0.215841 5 Ag 0.197466 6 Ag 0.179946 7 Ag 0.180185 8 Ag 0.179945 9 Ag 0.180187 10 Ag 0.197465 11 N -0.276618 12 C -0.137218 13 C -0.137219 14 C -0.157623 15 H 0.241656 16 C -0.157622 17 H 0.241656 18 C -0.138965 19 H 0.270193 20 H 0.270193 21 H 0.281386 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.100560 2 Ag 0.052752 3 Ag 0.215834 4 Ag 0.215841 5 Ag 0.197466 6 Ag 0.179946 7 Ag 0.180185 8 Ag 0.179945 9 Ag 0.180187 10 Ag 0.197465 11 N -0.276618 12 C 0.104438 13 C 0.104437 14 C 0.112570 15 H 0.000000 16 C 0.112571 17 H 0.000000 18 C 0.142421 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 Ag 0.553399 2 Ag 0.291643 3 Ag 0.160604 4 Ag 0.160663 5 Ag 0.158574 6 Ag 0.121169 7 Ag 0.120675 8 Ag 0.121030 9 Ag 0.120783 10 Ag 0.158735 11 N -0.451015 12 C 0.085299 13 C 0.085328 14 C -0.119483 15 H 0.078868 16 C -0.119385 17 H 0.078838 18 C 0.137048 19 H 0.081223 20 H 0.081166 21 H 0.094837 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.553399 2 Ag 0.291643 3 Ag 0.160604 4 Ag 0.160663 5 Ag 0.158574 6 Ag 0.121169 7 Ag 0.120675 8 Ag 0.121030 9 Ag 0.120783 10 Ag 0.158735 11 N -0.451015 12 C 0.164167 13 C 0.164166 14 C -0.038260 15 H 0.000000 16 C -0.038219 17 H 0.000000 18 C 0.231885 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 15107.6935 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= -0.0004 Z= 20.4243 Tot= 20.4243 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.4614 YY= -200.5940 ZZ= -19.8441 XY= 0.0386 XZ= -0.0157 YZ= 0.0071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1615 YY= -64.2942 ZZ= 116.4557 XY= 0.0386 XZ= -0.0157 YZ= 0.0071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1309 YYY= 0.0221 ZZZ= -858.6959 XYY= 0.0388 XXY= 0.0026 XXZ= -476.2790 XZZ= -0.0066 YZZ= -0.0015 YYZ= -429.7679 XYZ= -0.1740 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2228.7595 YYYY= -2048.9115 ZZZZ=-12512.6039 XXXY= -0.1119 XXXZ= 0.6962 YYYX= -0.4134 YYYZ= -0.2583 ZZZX= 0.2798 ZZZY= -0.0195 XXYY= -729.1953 XXZZ= -3224.0004 YYZZ= -3361.7915 XXYZ= -0.0664 YYXZ= 0.2471 ZZXY= 0.5040 N-N= 3.282116068369D+03 E-N=-1.021656814082D+04 KE= 7.867322213021D+02 Orbital energies and kinetic energies (alpha): 1 2 111 O -0.50027 1.34911 112 O -0.47802 1.16489 113 O -0.46583 1.20576 114 O -0.44572 0.93826 115 O -0.44548 0.94491 116 V -0.35227 0.81661 117 V -0.33499 0.62177 118 V -0.33425 0.62696 119 V -0.31975 0.57404 120 V -0.31845 0.57387 Total kinetic energy from orbitals= 7.867322213021D+02 Exact polarizability: 339.617 0.102 308.256 -0.102 0.024 519.150 Approx polarizability: 865.849 0.243 789.661 -0.025 0.0181153.911 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 17:47:47 2008, MaxMem= 1009254400 cpu: 8.3 (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= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41439. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Jul 20 17:48:57 2008, MaxMem= 1009254400 cpu: 223.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 17:49:08 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 Sun Jul 20 18:12:32 2008, MaxMem= 1009254400 cpu: 5528.9 (Enter /share/apps//g03/l716.exe) Dipole =-7.24384374D-04-1.53871975D-04 8.03552771D+00 Polarizability= 3.39616513D+02 1.01638267D-01 3.08256456D+02 -1.01959139D-01 2.37092929D-02 5.19150166D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000560 0.000000131 -0.000038367 2 47 0.000000369 0.000000322 0.000003576 3 47 -0.000022779 -0.000000655 -0.000009418 4 47 0.000022364 0.000000540 -0.000010041 5 47 -0.000000504 -0.000002391 -0.000000506 6 47 0.000004528 -0.000000355 0.000007770 7 47 -0.000005972 -0.000001463 0.000006895 8 47 -0.000003952 0.000000396 0.000007899 9 47 0.000005760 0.000001526 0.000006574 10 47 0.000000463 0.000002125 -0.000000083 11 7 0.000001550 -0.000000487 0.000135266 12 6 -0.000124881 0.000000002 -0.000122732 13 6 0.000123205 0.000000500 -0.000121546 14 6 0.000027414 -0.000000141 0.000066153 15 1 0.000016597 0.000000268 0.000018949 16 6 -0.000026289 -0.000000695 0.000067136 17 1 -0.000016353 -0.000000525 0.000018759 18 6 -0.000001116 0.000000777 -0.000040247 19 1 -0.000005783 0.000000860 -0.000003444 20 1 0.000005422 0.000000115 -0.000004049 21 1 0.000000517 -0.000000852 0.000011457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135266 RMS 0.000038907 Leave Link 716 at Sun Jul 20 18:12:44 2008, MaxMem= 1009254400 cpu: 1.2 (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 Sun Jul 20 18:12:56 2008, MaxMem= 1009254400 cpu: 2.8 (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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.1160683689 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 18:13:07 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= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 18:13:34 2008, MaxMem= 1009254400 cpu: 64.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3282.1159040247 hartrees. Leave Link 303 at Sun Jul 20 18:13:46 2008, MaxMem= 1009254400 cpu: 0.4 (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 Sun Jul 20 18:14:00 2008, MaxMem= 1009254400 cpu: 2.2 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.81037869951 DIIS: error= 1.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81037869951 IErMin= 1 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 1.65D-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= 0.093 Goal= None Shift= 0.000 GapD= 0.093 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.15D-04 MaxDP=1.01D-02 OVMax= 4.65D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-04 CP: 1.00D+00 E= -1705.81040253870 Delta-E= -0.000023839191 Rises=F Damp=T DIIS: error= 8.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.81040253870 IErMin= 2 ErrMin= 8.39D-04 ErrMax= 8.39D-04 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 1.65D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.39D-03 Coeff-Com: 0.421D+00 0.579D+00 Coeff-En: 0.484D+00 0.516D+00 Coeff: 0.422D+00 0.578D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=2.72D-03 DE=-2.38D-05 OVMax= 2.70D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.11D-04 CP: 1.00D+00 7.22D-01 E= -1705.81095731976 Delta-E= -0.000554781051 Rises=F Damp=F DIIS: error= 2.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.81095731976 IErMin= 3 ErrMin= 2.36D-04 ErrMax= 2.36D-04 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 Coeff-Com: 0.196D+00 0.257D+00 0.547D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.195D+00 0.256D+00 0.548D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=8.56D-04 DE=-5.55D-04 OVMax= 1.60D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.64D-05 CP: 1.00D+00 6.51D-01 8.02D-01 E= -1705.81098372806 Delta-E= -0.000026408304 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.81098372806 IErMin= 4 ErrMin= 5.91D-05 ErrMax= 5.91D-05 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 2.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-01 0.509D-01 0.189D+00 0.706D+00 Coeff: 0.532D-01 0.509D-01 0.189D+00 0.706D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.76D-06 MaxDP=3.15D-04 DE=-2.64D-05 OVMax= 4.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.34D-06 CP: 1.00D+00 6.42D-01 7.91D-01 1.08D+00 E= -1705.81098455117 Delta-E= -0.000000823111 Rises=F Damp=F DIIS: error= 7.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.81098455117 IErMin= 4 ErrMin= 5.91D-05 ErrMax= 7.78D-05 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-01 0.226D-02 0.449D-01 0.368D+00 0.569D+00 Coeff: 0.153D-01 0.226D-02 0.449D-01 0.368D+00 0.569D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=1.70D-04 DE=-8.23D-07 OVMax= 3.76D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 1.00D+00 6.44D-01 7.80D-01 1.12D+00 9.18D-01 E= -1705.81098478730 Delta-E= -0.000000236126 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.81098478730 IErMin= 6 ErrMin= 2.87D-05 ErrMax= 2.87D-05 EMaxC= 1.00D-01 BMatC= 5.62D-08 BMatP= 2.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.923D-02-0.672D-02 0.758D-01 0.352D+00 0.586D+00 Coeff: 0.220D-02-0.923D-02-0.672D-02 0.758D-01 0.352D+00 0.586D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=5.16D-05 DE=-2.36D-07 OVMax= 1.82D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.82D-07 CP: 1.00D+00 6.38D-01 7.90D-01 1.12D+00 9.18D-01 CP: 6.47D-01 E= -1705.81098489995 Delta-E= -0.000000112651 Rises=F Damp=F DIIS: error= 9.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.81098489995 IErMin= 7 ErrMin= 9.09D-07 ErrMax= 9.09D-07 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 5.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03-0.239D-02-0.288D-02 0.123D-01 0.779D-01 0.147D+00 Coeff-Com: 0.767D+00 Coeff: 0.370D-03-0.239D-02-0.288D-02 0.123D-01 0.779D-01 0.147D+00 Coeff: 0.767D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=6.84D-06 DE=-1.13D-07 OVMax= 1.25D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 6.38D-01 7.89D-01 1.12D+00 9.20D-01 CP: 6.47D-01 7.68D-01 E= -1705.81098489805 Delta-E= 0.000000001897 Rises=F Damp=F DIIS: error= 8.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1705.81098489995 IErMin= 8 ErrMin= 8.23D-07 ErrMax= 8.23D-07 EMaxC= 1.00D-01 BMatC= 8.48D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-04-0.638D-03-0.106D-02 0.110D-02 0.151D-01 0.344D-01 Coeff-Com: 0.416D+00 0.535D+00 Coeff: 0.548D-04-0.638D-03-0.106D-02 0.110D-02 0.151D-01 0.344D-01 Coeff: 0.416D+00 0.535D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=6.15D-08 MaxDP=2.57D-06 DE= 1.90D-09 OVMax= 3.49D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.84D-08 CP: 1.00D+00 6.38D-01 7.89D-01 1.12D+00 9.22D-01 CP: 6.48D-01 8.05D-01 8.32D-01 E= -1705.81098489961 Delta-E= -0.000000001559 Rises=F Damp=F DIIS: error= 4.00D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1705.81098489995 IErMin= 9 ErrMin= 4.00D-07 ErrMax= 4.00D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 8.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-04-0.438D-04-0.234D-03-0.144D-02-0.334D-02-0.217D-02 Coeff-Com: 0.144D+00 0.327D+00 0.537D+00 Coeff: -0.201D-04-0.438D-04-0.234D-03-0.144D-02-0.334D-02-0.217D-02 Coeff: 0.144D+00 0.327D+00 0.537D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=1.37D-06 DE=-1.56D-09 OVMax= 3.08D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.25D-08 CP: 1.00D+00 6.38D-01 7.89D-01 1.12D+00 9.22D-01 CP: 6.49D-01 8.27D-01 8.41D-01 6.26D-01 E= -1705.81098489780 Delta-E= 0.000000001810 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1705.81098489995 IErMin=10 ErrMin= 2.36D-07 ErrMax= 2.36D-07 EMaxC= 1.00D-01 BMatC= 5.44D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-04 0.567D-04-0.282D-04-0.130D-02-0.492D-02-0.666D-02 Coeff-Com: 0.500D-01 0.171D+00 0.405D+00 0.386D+00 Coeff: -0.226D-04 0.567D-04-0.282D-04-0.130D-02-0.492D-02-0.666D-02 Coeff: 0.500D-01 0.171D+00 0.405D+00 0.386D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=4.64D-07 DE= 1.81D-09 OVMax= 1.62D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.73D-09 CP: 1.00D+00 6.38D-01 7.89D-01 1.12D+00 9.22D-01 CP: 6.49D-01 8.31D-01 8.41D-01 7.29D-01 4.90D-01 E= -1705.81098489879 Delta-E= -0.000000000995 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 7 EnMin= -1705.81098489995 IErMin=11 ErrMin= 2.41D-08 ErrMax= 2.41D-08 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 5.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-05 0.275D-04 0.127D-04-0.396D-03-0.180D-02-0.240D-02 Coeff-Com: 0.470D-02 0.405D-01 0.120D+00 0.177D+00 0.662D+00 Coeff: -0.618D-05 0.275D-04 0.127D-04-0.396D-03-0.180D-02-0.240D-02 Coeff: 0.470D-02 0.405D-01 0.120D+00 0.177D+00 0.662D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.79D-09 MaxDP=1.38D-07 DE=-9.95D-10 OVMax= 4.43D-07 SCF Done: E(RB+HF-LYP) = -1705.81098490 A.U. after 11 cycles Convg = 0.4786D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867319711325D+02 PE=-1.021655851673D+04 EE= 4.441899656673D+03 Leave Link 502 at Sun Jul 20 18:21:44 2008, MaxMem= 1009254400 cpu: 1799.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 115 NBE= 115 NFC= 0 NFV= 0 NROrb= 284 NOA= 115 NOB= 115 NVA= 169 NVB= 169 **** Warning!!: The largest alpha MO coefficient is 0.11217717D+02 **** Warning!!: The smallest alpha delta epsilon is 0.93213745D-01 Leave Link 801 at Sun Jul 20 18:21:55 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Jul 20 18:22:33 2008, MaxMem= 1009254400 cpu: 110.0 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 21. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jul 20 18:22:46 2008, MaxMem= 1009254400 cpu: 4.6 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 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 Sun Jul 20 18:39:37 2008, MaxMem= 1009254400 cpu: 3973.4 (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= 1009254230 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. 3 vectors were produced by pass 17. 2 vectors were produced by pass 18. 2 vectors were produced by pass 19. Inv2: IOpt= 1 Iter= 1 AM= 6.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 58 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.339661D+03 2 0.101921D+00 0.308281D+03 3 0.351728D+00 0.117938D-01 0.519175D+03 Isotropic polarizability for W= 0.000000 389.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jul 20 19:03:52 2008, MaxMem= 1009254400 cpu: 5751.2 (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 -- -14.58952 -10.45332 -10.45131 -10.42023 -10.41444 Alpha occ. eigenvalues -- -10.41189 -3.86784 -3.85980 -3.85887 -3.85878 Alpha occ. eigenvalues -- -3.85865 -3.85798 -3.85792 -3.85781 -3.85780 Alpha occ. eigenvalues -- -3.85731 -2.50705 -2.50690 -2.50687 -2.49989 Alpha occ. eigenvalues -- -2.49938 -2.49935 -2.49903 -2.49863 -2.49848 Alpha occ. eigenvalues -- -2.49839 -2.49821 -2.49791 -2.49770 -2.49736 Alpha occ. eigenvalues -- -2.49724 -2.49698 -2.49690 -2.49684 -2.49651 Alpha occ. eigenvalues -- -2.49639 -2.49626 -2.49608 -2.49556 -2.49550 Alpha occ. eigenvalues -- -2.49522 -2.49505 -2.49471 -2.49464 -2.49436 Alpha occ. eigenvalues -- -2.49405 -1.17572 -1.01602 -0.98320 -0.84976 Alpha occ. eigenvalues -- -0.84226 -0.74689 -0.69939 -0.67850 -0.64892 Alpha occ. eigenvalues -- -0.64272 -0.62737 -0.62223 -0.62052 -0.62021 Alpha occ. eigenvalues -- -0.61951 -0.61854 -0.61783 -0.61579 -0.61486 Alpha occ. eigenvalues -- -0.61482 -0.61466 -0.61306 -0.61144 -0.61009 Alpha occ. eigenvalues -- -0.60985 -0.60574 -0.60447 -0.60429 -0.59647 Alpha occ. eigenvalues -- -0.59590 -0.59578 -0.59547 -0.59520 -0.59514 Alpha occ. eigenvalues -- -0.58960 -0.58551 -0.58521 -0.58502 -0.58478 Alpha occ. eigenvalues -- -0.58291 -0.58096 -0.57735 -0.57714 -0.57484 Alpha occ. eigenvalues -- -0.57474 -0.56950 -0.56948 -0.56659 -0.56617 Alpha occ. eigenvalues -- -0.56607 -0.56572 -0.56529 -0.56518 -0.56254 Alpha occ. eigenvalues -- -0.56252 -0.55999 -0.55997 -0.55944 -0.55911 Alpha occ. eigenvalues -- -0.55909 -0.55852 -0.55676 -0.55559 -0.50688 Alpha occ. eigenvalues -- -0.50031 -0.47802 -0.46589 -0.44579 -0.44554 Alpha virt. eigenvalues -- -0.35233 -0.33507 -0.33432 -0.31982 -0.31852 Alpha virt. eigenvalues -- -0.27608 -0.25380 -0.24832 -0.24140 -0.23734 Alpha virt. eigenvalues -- -0.22822 -0.22417 -0.22183 -0.21533 -0.21005 Alpha virt. eigenvalues -- -0.20978 -0.19745 -0.19716 -0.16867 -0.15009 Alpha virt. eigenvalues -- -0.14455 -0.13886 -0.13452 -0.13104 -0.13002 Alpha virt. eigenvalues -- -0.12900 -0.12446 -0.12093 -0.11807 -0.11651 Alpha virt. eigenvalues -- -0.11151 -0.10959 -0.10696 -0.10314 -0.09917 Alpha virt. eigenvalues -- -0.09821 -0.08728 -0.08589 -0.08380 -0.08079 Alpha virt. eigenvalues -- -0.07829 -0.07624 -0.07560 -0.07514 -0.06861 Alpha virt. eigenvalues -- -0.06484 -0.06411 -0.06259 -0.05386 -0.05095 Alpha virt. eigenvalues -- -0.04351 -0.03779 -0.03332 -0.03059 -0.02371 Alpha virt. eigenvalues -- -0.01340 -0.01122 -0.00625 0.00364 0.00413 Alpha virt. eigenvalues -- 0.00832 0.01582 0.01721 0.01974 0.03205 Alpha virt. eigenvalues -- 0.03358 0.04280 0.04443 0.05736 0.06472 Alpha virt. eigenvalues -- 0.06919 0.06957 0.07813 0.08673 0.08715 Alpha virt. eigenvalues -- 0.09259 0.11225 0.11846 0.16203 0.17154 Alpha virt. eigenvalues -- 0.17501 0.19453 0.19781 0.20684 0.20894 Alpha virt. eigenvalues -- 0.21103 0.23067 0.23891 0.25845 0.26611 Alpha virt. eigenvalues -- 0.29451 0.29611 0.30209 0.30971 0.33290 Alpha virt. eigenvalues -- 0.33715 0.33759 0.34598 0.36170 0.37941 Alpha virt. eigenvalues -- 0.38234 0.38534 0.38828 0.39646 0.39923 Alpha virt. eigenvalues -- 0.40608 0.40705 0.43110 0.43519 0.44063 Alpha virt. eigenvalues -- 0.44738 0.45443 0.45573 0.45771 0.48745 Alpha virt. eigenvalues -- 0.48893 0.50087 0.50258 0.51674 0.51914 Alpha virt. eigenvalues -- 0.52197 0.52301 0.54104 0.60669 0.61070 Alpha virt. eigenvalues -- 0.61409 0.62976 0.63628 0.63917 0.64322 Alpha virt. eigenvalues -- 0.66394 0.68407 0.69284 0.69561 0.70430 Alpha virt. eigenvalues -- 0.70596 0.74477 0.74550 0.76446 0.76665 Alpha virt. eigenvalues -- 0.81972 0.84355 0.84854 0.86411 0.87206 Alpha virt. eigenvalues -- 0.87585 0.87661 0.88744 0.90105 0.92429 Alpha virt. eigenvalues -- 0.93169 0.96564 0.97073 0.98248 1.03487 Alpha virt. eigenvalues -- 1.03794 1.21319 1.29769 1.30123 1.30187 Alpha virt. eigenvalues -- 1.32598 1.50251 1.63692 1.64481 2.52310 Alpha virt. eigenvalues -- 2.68438 2.72354 3.15666 4.88882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.516043 -0.011930 0.006001 0.006524 0.006459 0.056849 2 Ag -0.011930 18.651395 0.069540 0.070406 0.073091 0.005194 3 Ag 0.006001 0.069540 18.516186 -0.015993 0.047370 0.074816 4 Ag 0.006524 0.070406 -0.015993 18.487073 0.046761 -0.008798 5 Ag 0.006459 0.073091 0.047370 0.046761 18.508326 0.077977 6 Ag 0.056849 0.005194 0.074816 -0.008798 0.077977 18.552400 7 Ag 0.057552 0.005540 -0.008985 0.071666 0.076959 0.046904 8 Ag 0.057641 0.005528 -0.008984 0.071692 -0.008995 -0.018287 9 Ag 0.056763 0.005206 0.074792 -0.008800 -0.009357 0.055744 10 Ag 0.006460 0.073093 0.047402 0.046732 -0.016236 -0.009360 11 N 0.142040 -0.000008 0.000395 0.000344 -0.000162 0.000510 12 C -0.009734 -0.000001 -0.000090 -0.000313 0.000075 -0.002465 13 C -0.009753 0.000000 -0.000319 -0.000076 0.000089 0.002666 14 C -0.001170 0.000000 0.000004 0.000052 -0.000010 -0.000214 15 H 0.010191 0.000002 -0.000042 -0.000234 0.000020 0.001380 16 C -0.001359 0.000000 0.000060 0.000002 -0.000006 0.000897 17 H 0.011746 0.000002 -0.000294 -0.000045 0.000024 -0.003775 18 C -0.004809 0.000000 -0.000005 -0.000004 0.000002 0.000132 19 H 0.001563 0.000000 0.000000 -0.000009 -0.000001 0.000110 20 H 0.001837 0.000000 -0.000010 0.000000 -0.000001 -0.000335 21 H 0.000421 0.000000 0.000001 0.000001 0.000000 -0.000018 7 8 9 10 11 12 1 Ag 0.057552 0.057641 0.056763 0.006460 0.142040 -0.009734 2 Ag 0.005540 0.005528 0.005206 0.073093 -0.000008 -0.000001 3 Ag -0.008985 -0.008984 0.074792 0.047402 0.000395 -0.000090 4 Ag 0.071666 0.071692 -0.008800 0.046732 0.000344 -0.000313 5 Ag 0.076959 -0.008995 -0.009357 -0.016236 -0.000162 0.000075 6 Ag 0.046904 -0.018287 0.055744 -0.009360 0.000510 -0.002465 7 Ag 18.531637 0.054983 -0.018362 -0.008992 -0.000383 0.002871 8 Ag 0.054983 18.531697 0.046899 0.076990 -0.000355 0.002826 9 Ag -0.018362 0.046899 18.552320 0.077943 0.000483 -0.002474 10 Ag -0.008992 0.076990 0.077943 18.508312 -0.000162 0.000074 11 N -0.000383 -0.000355 0.000483 -0.000162 6.507198 0.399601 12 C 0.002871 0.002826 -0.002474 0.000074 0.399601 5.188531 13 C -0.002420 -0.002413 0.002713 0.000090 0.401415 -0.152430 14 C 0.000736 0.000742 -0.000217 -0.000010 -0.045932 0.482612 15 H -0.003346 -0.003373 0.001384 0.000016 -0.028636 0.330149 16 C -0.000306 -0.000305 0.000891 -0.000007 -0.047152 -0.024215 17 H 0.001574 0.001569 -0.003747 0.000028 -0.028324 0.002729 18 C 0.000185 0.000182 0.000134 0.000002 -0.030546 -0.064988 19 H -0.000278 -0.000277 0.000111 -0.000001 0.003156 -0.021590 20 H 0.000131 0.000130 -0.000337 -0.000001 0.003276 0.000504 21 H -0.000032 -0.000031 -0.000018 0.000000 -0.000143 0.004344 13 14 15 16 17 18 1 Ag -0.009753 -0.001170 0.010191 -0.001359 0.011746 -0.004809 2 Ag 0.000000 0.000000 0.000002 0.000000 0.000002 0.000000 3 Ag -0.000319 0.000004 -0.000042 0.000060 -0.000294 -0.000005 4 Ag -0.000076 0.000052 -0.000234 0.000002 -0.000045 -0.000004 5 Ag 0.000089 -0.000010 0.000020 -0.000006 0.000024 0.000002 6 Ag 0.002666 -0.000214 0.001380 0.000897 -0.003775 0.000132 7 Ag -0.002420 0.000736 -0.003346 -0.000306 0.001574 0.000185 8 Ag -0.002413 0.000742 -0.003373 -0.000305 0.001569 0.000182 9 Ag 0.002713 -0.000217 0.001384 0.000891 -0.003747 0.000134 10 Ag 0.000090 -0.000010 0.000016 -0.000007 0.000028 0.000002 11 N 0.401415 -0.045932 -0.028636 -0.047152 -0.028324 -0.030546 12 C -0.152430 0.482612 0.330149 -0.024215 0.002729 -0.064988 13 C 5.192842 -0.023867 0.002644 0.482961 0.328031 -0.066226 14 C -0.023867 4.999129 -0.030793 -0.048814 -0.000412 0.516010 15 H 0.002644 -0.030793 0.468782 -0.000344 -0.000140 0.005228 16 C 0.482961 -0.048814 -0.000344 5.012753 -0.032687 0.514902 17 H 0.328031 -0.000412 -0.000140 -0.032687 0.482363 0.005135 18 C -0.066226 0.516010 0.005228 0.514902 0.005135 4.964293 19 H 0.000567 0.327528 -0.000029 0.003799 0.000002 -0.017535 20 H -0.022315 0.003861 0.000002 0.325354 0.000166 -0.016825 21 H 0.004189 -0.024294 -0.000055 -0.026140 -0.000058 0.333688 19 20 21 1 Ag 0.001563 0.001837 0.000421 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000010 0.000001 4 Ag -0.000009 0.000000 0.000001 5 Ag -0.000001 -0.000001 0.000000 6 Ag 0.000110 -0.000335 -0.000018 7 Ag -0.000278 0.000131 -0.000032 8 Ag -0.000277 0.000130 -0.000031 9 Ag 0.000111 -0.000337 -0.000018 10 Ag -0.000001 -0.000001 0.000000 11 N 0.003156 0.003276 -0.000143 12 C -0.021590 0.000504 0.004344 13 C 0.000567 -0.022315 0.004189 14 C 0.327528 0.003861 -0.024294 15 H -0.000029 0.000002 -0.000055 16 C 0.003799 0.325354 -0.026140 17 H 0.000002 0.000166 -0.000058 18 C -0.017535 -0.016825 0.333688 19 H 0.428091 -0.000077 -0.002044 20 H -0.000077 0.443179 -0.001989 21 H -0.002044 -0.001989 0.430782 Mulliken atomic charges: 1 1 Ag 0.100667 2 Ag 0.052941 3 Ag 0.198157 4 Ag 0.233018 5 Ag 0.197616 6 Ag 0.167675 7 Ag 0.192367 8 Ag 0.192139 9 Ag 0.167928 10 Ag 0.197627 11 N -0.276616 12 C -0.136015 13 C -0.138388 14 C -0.154942 15 H 0.247193 16 C -0.160283 17 H 0.236114 18 C -0.138957 19 H 0.276914 20 H 0.263450 21 H 0.281396 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.100667 2 Ag 0.052941 3 Ag 0.198157 4 Ag 0.233018 5 Ag 0.197616 6 Ag 0.167675 7 Ag 0.192367 8 Ag 0.192139 9 Ag 0.167928 10 Ag 0.197627 11 N -0.276616 12 C 0.111178 13 C 0.097726 14 C 0.121972 15 H 0.000000 16 C 0.103167 17 H 0.000000 18 C 0.142439 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 Ag 0.553415 2 Ag 0.291616 3 Ag 0.142704 4 Ag 0.178076 5 Ag 0.158837 6 Ag 0.109466 7 Ag 0.132386 8 Ag 0.132532 9 Ag 0.109352 10 Ag 0.158858 11 N -0.450785 12 C 0.086483 13 C 0.083768 14 C -0.117039 15 H 0.083484 16 C -0.121846 17 H 0.074311 18 C 0.137028 19 H 0.088150 20 H 0.074336 21 H 0.094868 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.553415 2 Ag 0.291616 3 Ag 0.142704 4 Ag 0.178076 5 Ag 0.158837 6 Ag 0.109466 7 Ag 0.132386 8 Ag 0.132532 9 Ag 0.109352 10 Ag 0.158858 11 N -0.450785 12 C 0.169967 13 C 0.158079 14 C -0.028889 15 H 0.000000 16 C -0.047510 17 H 0.000000 18 C 0.231896 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 15107.7338 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6327 Y= -0.0009 Z= 20.4234 Tot= 20.4886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.5130 YY= -200.5968 ZZ= -19.8439 XY= 0.0386 XZ= -3.7848 YZ= 0.0095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1951 YY= -64.2789 ZZ= 116.4740 XY= 0.0386 XZ= -3.7848 YZ= 0.0095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.5786 YYY= 0.0218 ZZZ= -858.7135 XYY= -3.8640 XXY= 0.0000 XXZ= -476.4639 XZZ= -25.1955 YZZ= -0.0095 YYZ= -429.7644 XYZ= -0.1747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2229.7277 YYYY= -2048.9608 ZZZZ=-12512.6033 XXXY= -0.1120 XXXZ= -34.3641 YYYX= -0.4135 YYYZ= -0.2489 ZZZX= -87.6246 ZZZY= 0.0232 XXYY= -729.3615 XXZZ= -3224.9017 YYZZ= -3361.7657 XXYZ= -0.0563 YYXZ= -10.8450 ZZXY= 0.5042 N-N= 3.282115904025D+03 E-N=-1.021655850783D+04 KE= 7.867319711325D+02 Exact polarizability: 339.661 0.102 308.281 0.352 0.012 519.175 Approx polarizability: 866.135 0.243 789.723 0.243 0.0181154.015 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 19:04:04 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-6.42350994D-01-3.46385643D-04 8.03520027D+00 Polarizability= 3.39660762D+02 1.01920852D-01 3.08280601D+02 3.51727879D-01 1.17937713D-02 5.19175164D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000154095 0.000000315 -0.000045156 2 47 -0.000178283 0.000000286 0.000011959 3 47 -0.000707014 -0.000001030 -0.000354236 4 47 -0.000726881 0.000000180 0.000354214 5 47 -0.000016081 -0.000008861 0.000003310 6 47 -0.000291700 0.000301934 0.000269290 7 47 -0.000334911 -0.000321437 -0.000267308 8 47 -0.000333787 0.000320509 -0.000266806 9 47 -0.000289645 -0.000300589 0.000267665 10 47 -0.000015138 0.000009276 0.000004047 11 7 0.000349338 -0.000000239 0.000135387 12 6 -0.000325643 -0.000000850 0.000288076 13 6 -0.000070199 -0.000000430 -0.000519683 14 6 -0.000021135 -0.000000890 -0.000450795 15 1 -0.000020828 0.000000980 -0.000160921 16 6 -0.000075684 -0.000001453 0.000576567 17 1 -0.000034639 0.000000266 0.000203506 18 6 -0.000223510 -0.000000269 -0.000043069 19 1 -0.000062346 0.000001796 0.000042419 20 1 -0.000025595 0.000001118 -0.000058760 21 1 -0.000221676 -0.000000615 0.000010292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726881 RMS 0.000243340 Leave Link 716 at Sun Jul 20 19:04:16 2008, MaxMem= 1009254400 cpu: 3.7 (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 Sun Jul 20 19:04:28 2008, MaxMem= 1009254400 cpu: 4.9 (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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.1160683689 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 19:04:39 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= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 19:05:06 2008, MaxMem= 1009254400 cpu: 64.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3282.1162327131 hartrees. Leave Link 303 at Sun Jul 20 19:05:17 2008, MaxMem= 1009254400 cpu: 0.4 (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 Sun Jul 20 19:05:28 2008, MaxMem= 1009254400 cpu: 1.8 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.81037596178 DIIS: error= 1.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81037596178 IErMin= 1 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 1.65D-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= 0.093 Goal= None Shift= 0.000 GapD= 0.093 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.15D-04 MaxDP=1.01D-02 OVMax= 4.65D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-04 CP: 1.00D+00 E= -1705.81039980126 Delta-E= -0.000023839489 Rises=F Damp=T DIIS: error= 8.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.81039980126 IErMin= 2 ErrMin= 8.39D-04 ErrMax= 8.39D-04 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 1.65D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.39D-03 Coeff-Com: 0.421D+00 0.579D+00 Coeff-En: 0.484D+00 0.516D+00 Coeff: 0.422D+00 0.578D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=2.72D-03 DE=-2.38D-05 OVMax= 2.70D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.11D-04 CP: 1.00D+00 7.22D-01 E= -1705.81095458225 Delta-E= -0.000554780989 Rises=F Damp=F DIIS: error= 2.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.81095458225 IErMin= 3 ErrMin= 2.36D-04 ErrMax= 2.36D-04 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 Coeff-Com: 0.196D+00 0.257D+00 0.547D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.195D+00 0.256D+00 0.548D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.61D-05 MaxDP=8.56D-04 DE=-5.55D-04 OVMax= 1.59D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.64D-05 CP: 1.00D+00 6.51D-01 8.02D-01 E= -1705.81098099058 Delta-E= -0.000026408327 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.81098099058 IErMin= 4 ErrMin= 5.91D-05 ErrMax= 5.91D-05 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 2.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-01 0.509D-01 0.189D+00 0.706D+00 Coeff: 0.532D-01 0.509D-01 0.189D+00 0.706D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.76D-06 MaxDP=3.15D-04 DE=-2.64D-05 OVMax= 4.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.34D-06 CP: 1.00D+00 6.42D-01 7.91D-01 1.08D+00 E= -1705.81098181369 Delta-E= -0.000000823108 Rises=F Damp=F DIIS: error= 7.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.81098181369 IErMin= 4 ErrMin= 5.91D-05 ErrMax= 7.78D-05 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-01 0.226D-02 0.449D-01 0.368D+00 0.569D+00 Coeff: 0.153D-01 0.226D-02 0.449D-01 0.368D+00 0.569D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=1.71D-04 DE=-8.23D-07 OVMax= 3.76D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 1.00D+00 6.44D-01 7.80D-01 1.12D+00 9.18D-01 E= -1705.81098204982 Delta-E= -0.000000236128 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.81098204982 IErMin= 6 ErrMin= 2.87D-05 ErrMax= 2.87D-05 EMaxC= 1.00D-01 BMatC= 5.62D-08 BMatP= 2.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.923D-02-0.672D-02 0.758D-01 0.352D+00 0.586D+00 Coeff: 0.220D-02-0.923D-02-0.672D-02 0.758D-01 0.352D+00 0.586D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=5.16D-05 DE=-2.36D-07 OVMax= 1.82D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.82D-07 CP: 1.00D+00 6.38D-01 7.90D-01 1.12D+00 9.18D-01 CP: 6.47D-01 E= -1705.81098216246 Delta-E= -0.000000112640 Rises=F Damp=F DIIS: error= 9.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.81098216246 IErMin= 7 ErrMin= 9.09D-07 ErrMax= 9.09D-07 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 5.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-03-0.242D-02-0.290D-02 0.126D-01 0.790D-01 0.149D+00 Coeff-Com: 0.764D+00 Coeff: 0.377D-03-0.242D-02-0.290D-02 0.126D-01 0.790D-01 0.149D+00 Coeff: 0.764D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=6.82D-06 DE=-1.13D-07 OVMax= 1.26D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 6.38D-01 7.89D-01 1.12D+00 9.20D-01 CP: 6.47D-01 7.68D-01 E= -1705.81098216024 Delta-E= 0.000000002216 Rises=F Damp=F DIIS: error= 8.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1705.81098216246 IErMin= 8 ErrMin= 8.18D-07 ErrMax= 8.18D-07 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-04-0.705D-03-0.114D-02 0.148D-02 0.175D-01 0.387D-01 Coeff-Com: 0.435D+00 0.509D+00 Coeff: 0.654D-04-0.705D-03-0.114D-02 0.148D-02 0.175D-01 0.387D-01 Coeff: 0.435D+00 0.509D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.23D-08 MaxDP=2.71D-06 DE= 2.22D-09 OVMax= 6.04D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 1.00D+00 6.38D-01 7.89D-01 1.12D+00 9.22D-01 CP: 6.48D-01 8.03D-01 7.98D-01 E= -1705.81098216027 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 4.88D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1705.81098216246 IErMin= 9 ErrMin= 4.88D-07 ErrMax= 4.88D-07 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-04-0.948D-04-0.312D-03-0.127D-02-0.187D-02 0.864D-03 Coeff-Com: 0.172D+00 0.345D+00 0.486D+00 Coeff: -0.147D-04-0.948D-04-0.312D-03-0.127D-02-0.187D-02 0.864D-03 Coeff: 0.172D+00 0.345D+00 0.486D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.16D-08 MaxDP=1.40D-06 DE=-2.55D-11 OVMax= 4.35D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.56D-08 CP: 1.00D+00 6.38D-01 7.89D-01 1.12D+00 9.22D-01 CP: 6.49D-01 8.24D-01 8.29D-01 5.11D-01 E= -1705.81098216003 Delta-E= 0.000000000233 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1705.81098216246 IErMin=10 ErrMin= 1.91D-07 ErrMax= 1.91D-07 EMaxC= 1.00D-01 BMatC= 6.14D-12 BMatP= 2.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-04 0.568D-04-0.304D-04-0.132D-02-0.498D-02-0.673D-02 Coeff-Com: 0.515D-01 0.167D+00 0.366D+00 0.429D+00 Coeff: -0.230D-04 0.568D-04-0.304D-04-0.132D-02-0.498D-02-0.673D-02 Coeff: 0.515D-01 0.167D+00 0.366D+00 0.429D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=5.14D-07 DE= 2.33D-10 OVMax= 1.74D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.67D-09 CP: 1.00D+00 6.38D-01 7.89D-01 1.12D+00 9.22D-01 CP: 6.49D-01 8.31D-01 8.21D-01 6.52D-01 5.42D-01 E= -1705.81098215982 Delta-E= 0.000000000214 Rises=F Damp=F DIIS: error= 2.14D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 7 EnMin= -1705.81098216246 IErMin=11 ErrMin= 2.14D-08 ErrMax= 2.14D-08 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 6.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-05 0.289D-04 0.119D-04-0.427D-03-0.191D-02-0.256D-02 Coeff-Com: 0.593D-02 0.421D-01 0.113D+00 0.182D+00 0.662D+00 Coeff: -0.675D-05 0.289D-04 0.119D-04-0.427D-03-0.191D-02-0.256D-02 Coeff: 0.593D-02 0.421D-01 0.113D+00 0.182D+00 0.662D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.49D-09 MaxDP=1.22D-07 DE= 2.14D-10 OVMax= 3.79D-07 SCF Done: E(RB+HF-LYP) = -1705.81098216 A.U. after 11 cycles Convg = 0.4493D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867319675723D+02 PE=-1.021655884210D+04 EE= 4.441899659650D+03 Leave Link 502 at Sun Jul 20 19:13:11 2008, MaxMem= 1009254400 cpu: 1797.7 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 115 NBE= 115 NFC= 0 NFV= 0 NROrb= 284 NOA= 115 NOB= 115 NVA= 169 NVB= 169 **** Warning!!: The largest alpha MO coefficient is 0.11217718D+02 **** Warning!!: The smallest alpha delta epsilon is 0.93213686D-01 Leave Link 801 at Sun Jul 20 19:13:22 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Jul 20 19:14:00 2008, MaxMem= 1009254400 cpu: 110.3 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 21. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jul 20 19:14:13 2008, MaxMem= 1009254400 cpu: 4.9 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 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 Sun Jul 20 19:31:00 2008, MaxMem= 1009254400 cpu: 3971.7 (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= 1009254230 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. 3 vectors were produced by pass 17. 2 vectors were produced by pass 18. 2 vectors were produced by pass 19. Inv2: IOpt= 1 Iter= 1 AM= 7.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 58 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.339661D+03 2 0.101864D+00 0.308281D+03 3 -0.385038D+00 0.118215D-01 0.519177D+03 Isotropic polarizability for W= 0.000000 389.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jul 20 19:55:01 2008, MaxMem= 1009254400 cpu: 5699.7 (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 -- -14.58952 -10.45332 -10.45130 -10.42023 -10.41444 Alpha occ. eigenvalues -- -10.41189 -3.86784 -3.85980 -3.85887 -3.85878 Alpha occ. eigenvalues -- -3.85865 -3.85798 -3.85792 -3.85781 -3.85780 Alpha occ. eigenvalues -- -3.85732 -2.50706 -2.50690 -2.50687 -2.49989 Alpha occ. eigenvalues -- -2.49939 -2.49935 -2.49904 -2.49864 -2.49848 Alpha occ. eigenvalues -- -2.49839 -2.49821 -2.49791 -2.49770 -2.49736 Alpha occ. eigenvalues -- -2.49724 -2.49698 -2.49690 -2.49685 -2.49651 Alpha occ. eigenvalues -- -2.49639 -2.49626 -2.49608 -2.49556 -2.49550 Alpha occ. eigenvalues -- -2.49522 -2.49505 -2.49472 -2.49464 -2.49436 Alpha occ. eigenvalues -- -2.49405 -1.17571 -1.01602 -0.98320 -0.84976 Alpha occ. eigenvalues -- -0.84226 -0.74689 -0.69939 -0.67850 -0.64892 Alpha occ. eigenvalues -- -0.64272 -0.62737 -0.62224 -0.62052 -0.62021 Alpha occ. eigenvalues -- -0.61951 -0.61854 -0.61784 -0.61579 -0.61487 Alpha occ. eigenvalues -- -0.61482 -0.61467 -0.61306 -0.61145 -0.61009 Alpha occ. eigenvalues -- -0.60986 -0.60574 -0.60448 -0.60429 -0.59647 Alpha occ. eigenvalues -- -0.59590 -0.59578 -0.59547 -0.59520 -0.59515 Alpha occ. eigenvalues -- -0.58960 -0.58551 -0.58521 -0.58503 -0.58478 Alpha occ. eigenvalues -- -0.58291 -0.58096 -0.57735 -0.57714 -0.57484 Alpha occ. eigenvalues -- -0.57474 -0.56950 -0.56948 -0.56659 -0.56618 Alpha occ. eigenvalues -- -0.56607 -0.56572 -0.56529 -0.56519 -0.56254 Alpha occ. eigenvalues -- -0.56252 -0.55999 -0.55998 -0.55944 -0.55911 Alpha occ. eigenvalues -- -0.55909 -0.55852 -0.55676 -0.55559 -0.50688 Alpha occ. eigenvalues -- -0.50031 -0.47802 -0.46589 -0.44579 -0.44554 Alpha virt. eigenvalues -- -0.35233 -0.33508 -0.33432 -0.31983 -0.31852 Alpha virt. eigenvalues -- -0.27608 -0.25380 -0.24832 -0.24140 -0.23734 Alpha virt. eigenvalues -- -0.22822 -0.22418 -0.22183 -0.21533 -0.21005 Alpha virt. eigenvalues -- -0.20979 -0.19745 -0.19716 -0.16867 -0.15009 Alpha virt. eigenvalues -- -0.14456 -0.13886 -0.13452 -0.13104 -0.13003 Alpha virt. eigenvalues -- -0.12900 -0.12447 -0.12093 -0.11807 -0.11651 Alpha virt. eigenvalues -- -0.11152 -0.10959 -0.10696 -0.10314 -0.09917 Alpha virt. eigenvalues -- -0.09821 -0.08728 -0.08589 -0.08380 -0.08079 Alpha virt. eigenvalues -- -0.07829 -0.07624 -0.07560 -0.07515 -0.06861 Alpha virt. eigenvalues -- -0.06484 -0.06412 -0.06259 -0.05386 -0.05095 Alpha virt. eigenvalues -- -0.04351 -0.03779 -0.03332 -0.03059 -0.02371 Alpha virt. eigenvalues -- -0.01340 -0.01122 -0.00625 0.00364 0.00413 Alpha virt. eigenvalues -- 0.00832 0.01582 0.01721 0.01974 0.03204 Alpha virt. eigenvalues -- 0.03358 0.04280 0.04443 0.05736 0.06472 Alpha virt. eigenvalues -- 0.06919 0.06957 0.07813 0.08672 0.08715 Alpha virt. eigenvalues -- 0.09259 0.11225 0.11846 0.16203 0.17154 Alpha virt. eigenvalues -- 0.17501 0.19453 0.19780 0.20684 0.20895 Alpha virt. eigenvalues -- 0.21103 0.23067 0.23891 0.25845 0.26612 Alpha virt. eigenvalues -- 0.29451 0.29610 0.30209 0.30971 0.33289 Alpha virt. eigenvalues -- 0.33715 0.33758 0.34598 0.36170 0.37941 Alpha virt. eigenvalues -- 0.38234 0.38534 0.38828 0.39646 0.39923 Alpha virt. eigenvalues -- 0.40607 0.40705 0.43110 0.43519 0.44062 Alpha virt. eigenvalues -- 0.44739 0.45443 0.45573 0.45770 0.48745 Alpha virt. eigenvalues -- 0.48893 0.50087 0.50258 0.51674 0.51913 Alpha virt. eigenvalues -- 0.52197 0.52301 0.54104 0.60669 0.61070 Alpha virt. eigenvalues -- 0.61409 0.62976 0.63628 0.63917 0.64322 Alpha virt. eigenvalues -- 0.66394 0.68407 0.69284 0.69560 0.70430 Alpha virt. eigenvalues -- 0.70596 0.74477 0.74550 0.76446 0.76665 Alpha virt. eigenvalues -- 0.81972 0.84355 0.84854 0.86411 0.87206 Alpha virt. eigenvalues -- 0.87585 0.87662 0.88744 0.90105 0.92429 Alpha virt. eigenvalues -- 0.93169 0.96564 0.97073 0.98247 1.03487 Alpha virt. eigenvalues -- 1.03794 1.21320 1.29769 1.30123 1.30187 Alpha virt. eigenvalues -- 1.32598 1.50251 1.63692 1.64481 2.52310 Alpha virt. eigenvalues -- 2.68438 2.72354 3.15666 4.88882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.516041 -0.011930 0.006525 0.005999 0.006459 0.057639 2 Ag -0.011930 18.651399 0.070409 0.069538 0.073092 0.005530 3 Ag 0.006525 0.070409 18.487076 -0.015993 0.046731 0.071692 4 Ag 0.005999 0.069538 -0.015993 18.516185 0.047401 -0.008984 5 Ag 0.006459 0.073092 0.046731 0.047401 18.508314 0.076990 6 Ag 0.057639 0.005530 0.071692 -0.008984 0.076990 18.531697 7 Ag 0.056763 0.005205 -0.008800 0.074791 0.077944 0.046899 8 Ag 0.056850 0.005192 -0.008798 0.074816 -0.009360 -0.018287 9 Ag 0.057551 0.005541 0.071667 -0.008985 -0.008992 0.054981 10 Ag 0.006459 0.073093 0.046762 0.047370 -0.016236 -0.008996 11 N 0.142042 -0.000008 0.000344 0.000395 -0.000162 -0.000355 12 C -0.009753 0.000000 -0.000076 -0.000319 0.000090 -0.002413 13 C -0.009735 -0.000001 -0.000313 -0.000090 0.000074 0.002826 14 C -0.001359 0.000000 0.000002 0.000060 -0.000007 -0.000305 15 H 0.011746 0.000002 -0.000045 -0.000294 0.000028 0.001569 16 C -0.001170 0.000000 0.000052 0.000004 -0.000010 0.000743 17 H 0.010191 0.000002 -0.000234 -0.000042 0.000016 -0.003373 18 C -0.004809 0.000000 -0.000004 -0.000005 0.000002 0.000182 19 H 0.001837 0.000000 0.000000 -0.000010 -0.000001 0.000130 20 H 0.001563 0.000000 -0.000009 0.000000 -0.000001 -0.000277 21 H 0.000421 0.000000 0.000001 0.000001 0.000000 -0.000031 7 8 9 10 11 12 1 Ag 0.056763 0.056850 0.057551 0.006459 0.142042 -0.009753 2 Ag 0.005205 0.005192 0.005541 0.073093 -0.000008 0.000000 3 Ag -0.008800 -0.008798 0.071667 0.046762 0.000344 -0.000076 4 Ag 0.074791 0.074816 -0.008985 0.047370 0.000395 -0.000319 5 Ag 0.077944 -0.009360 -0.008992 -0.016236 -0.000162 0.000090 6 Ag 0.046899 -0.018287 0.054981 -0.008996 -0.000355 -0.002413 7 Ag 18.552319 0.055746 -0.018362 -0.009357 0.000482 0.002713 8 Ag 0.055746 18.552398 0.046904 0.077977 0.000510 0.002666 9 Ag -0.018362 0.046904 18.531636 0.076958 -0.000383 -0.002420 10 Ag -0.009357 0.077977 0.076958 18.508326 -0.000162 0.000089 11 N 0.000482 0.000510 -0.000383 -0.000162 6.507200 0.401413 12 C 0.002713 0.002666 -0.002420 0.000089 0.401413 5.192843 13 C -0.002474 -0.002465 0.002871 0.000075 0.399601 -0.152430 14 C 0.000891 0.000896 -0.000306 -0.000006 -0.047151 0.482960 15 H -0.003747 -0.003775 0.001574 0.000024 -0.028324 0.328031 16 C -0.000217 -0.000214 0.000736 -0.000010 -0.045932 -0.023868 17 H 0.001384 0.001380 -0.003346 0.000020 -0.028636 0.002644 18 C 0.000134 0.000132 0.000185 0.000002 -0.030546 -0.066226 19 H -0.000337 -0.000335 0.000131 -0.000001 0.003276 -0.022315 20 H 0.000111 0.000110 -0.000278 -0.000001 0.003156 0.000567 21 H -0.000018 -0.000018 -0.000032 0.000000 -0.000143 0.004189 13 14 15 16 17 18 1 Ag -0.009735 -0.001359 0.011746 -0.001170 0.010191 -0.004809 2 Ag -0.000001 0.000000 0.000002 0.000000 0.000002 0.000000 3 Ag -0.000313 0.000002 -0.000045 0.000052 -0.000234 -0.000004 4 Ag -0.000090 0.000060 -0.000294 0.000004 -0.000042 -0.000005 5 Ag 0.000074 -0.000007 0.000028 -0.000010 0.000016 0.000002 6 Ag 0.002826 -0.000305 0.001569 0.000743 -0.003373 0.000182 7 Ag -0.002474 0.000891 -0.003747 -0.000217 0.001384 0.000134 8 Ag -0.002465 0.000896 -0.003775 -0.000214 0.001380 0.000132 9 Ag 0.002871 -0.000306 0.001574 0.000736 -0.003346 0.000185 10 Ag 0.000075 -0.000006 0.000024 -0.000010 0.000020 0.000002 11 N 0.399601 -0.047151 -0.028324 -0.045932 -0.028636 -0.030546 12 C -0.152430 0.482960 0.328031 -0.023868 0.002644 -0.066226 13 C 5.188531 -0.024215 0.002729 0.482613 0.330148 -0.064988 14 C -0.024215 5.012754 -0.032687 -0.048814 -0.000344 0.514902 15 H 0.002729 -0.032687 0.482364 -0.000412 -0.000140 0.005135 16 C 0.482613 -0.048814 -0.000412 4.999125 -0.030792 0.516010 17 H 0.330148 -0.000344 -0.000140 -0.030792 0.468783 0.005228 18 C -0.064988 0.514902 0.005135 0.516010 0.005228 4.964291 19 H 0.000504 0.325354 0.000166 0.003861 0.000002 -0.016825 20 H -0.021591 0.003799 0.000002 0.327528 -0.000029 -0.017534 21 H 0.004344 -0.026140 -0.000058 -0.024293 -0.000055 0.333689 19 20 21 1 Ag 0.001837 0.001563 0.000421 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000009 0.000001 4 Ag -0.000010 0.000000 0.000001 5 Ag -0.000001 -0.000001 0.000000 6 Ag 0.000130 -0.000277 -0.000031 7 Ag -0.000337 0.000111 -0.000018 8 Ag -0.000335 0.000110 -0.000018 9 Ag 0.000131 -0.000278 -0.000032 10 Ag -0.000001 -0.000001 0.000000 11 N 0.003276 0.003156 -0.000143 12 C -0.022315 0.000567 0.004189 13 C 0.000504 -0.021591 0.004344 14 C 0.325354 0.003799 -0.026140 15 H 0.000166 0.000002 -0.000058 16 C 0.003861 0.327528 -0.024293 17 H 0.000002 -0.000029 -0.000055 18 C -0.016825 -0.017534 0.333689 19 H 0.443178 -0.000077 -0.001989 20 H -0.000077 0.428090 -0.002044 21 H -0.001989 -0.002044 0.430780 Mulliken atomic charges: 1 1 Ag 0.100668 2 Ag 0.052936 3 Ag 0.233009 4 Ag 0.198163 5 Ag 0.197627 6 Ag 0.192141 7 Ag 0.167927 8 Ag 0.167674 9 Ag 0.192370 10 Ag 0.197614 11 N -0.276618 12 C -0.138387 13 C -0.136015 14 C -0.160284 15 H 0.236113 16 C -0.154940 17 H 0.247192 18 C -0.138956 19 H 0.263452 20 H 0.276915 21 H 0.281398 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.100668 2 Ag 0.052936 3 Ag 0.233009 4 Ag 0.198163 5 Ag 0.197627 6 Ag 0.192141 7 Ag 0.167927 8 Ag 0.167674 9 Ag 0.192370 10 Ag 0.197614 11 N -0.276618 12 C 0.097726 13 C 0.111177 14 C 0.103168 15 H 0.000000 16 C 0.121975 17 H 0.000000 18 C 0.142442 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 Ag 0.553415 2 Ag 0.291610 3 Ag 0.178075 4 Ag 0.142702 5 Ag 0.158855 6 Ag 0.132534 7 Ag 0.109355 8 Ag 0.109468 9 Ag 0.132387 10 Ag 0.158837 11 N -0.450782 12 C 0.083767 13 C 0.086480 14 C -0.121846 15 H 0.074311 16 C -0.117038 17 H 0.083484 18 C 0.137030 19 H 0.074336 20 H 0.088151 21 H 0.094870 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.553415 2 Ag 0.291610 3 Ag 0.178075 4 Ag 0.142702 5 Ag 0.158855 6 Ag 0.132534 7 Ag 0.109355 8 Ag 0.109468 9 Ag 0.132387 10 Ag 0.158837 11 N -0.450782 12 C 0.158077 13 C 0.169964 14 C -0.047510 15 H 0.000000 16 C -0.028887 17 H 0.000000 18 C 0.231900 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 15107.7352 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6290 Y= 0.0001 Z= 20.4233 Tot= 20.4881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.5144 YY= -200.5969 ZZ= -19.8443 XY= 0.0385 XZ= 3.7534 YZ= 0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1959 YY= -64.2784 ZZ= 116.4742 XY= 0.0385 XZ= 3.7534 YZ= 0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.8404 YYY= 0.0225 ZZZ= -858.7199 XYY= 3.9416 XXY= 0.0052 XXZ= -476.4722 XZZ= 25.1824 YZZ= 0.0064 YYZ= -429.7647 XYZ= -0.1734 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2229.7535 YYYY= -2048.9613 ZZZZ=-12512.6322 XXXY= -0.1119 XXXZ= 35.7569 YYYX= -0.4132 YYYZ= -0.2677 ZZZX= 88.1843 ZZZY= -0.0621 XXYY= -729.3656 XXZZ= -3224.9256 YYZZ= -3361.7675 XXYZ= -0.0765 YYXZ= 11.3392 ZZXY= 0.5035 N-N= 3.282116232713D+03 E-N=-1.021655883494D+04 KE= 7.867319675723D+02 Exact polarizability: 339.661 0.102 308.281 -0.385 0.012 519.177 Approx polarizability: 866.135 0.243 789.723 -0.293 0.0171154.019 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 19:55:13 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 6.40902544D-01 3.85046360D-05 8.03513807D+00 Polarizability= 3.39660971D+02 1.01864347D-01 3.08280692D+02 -3.85038142D-01 1.18214796D-02 5.19176962D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000152979 -0.000000053 -0.000045658 2 47 0.000179014 0.000000357 0.000011770 3 47 0.000726336 -0.000000260 0.000354928 4 47 0.000706717 0.000000882 -0.000354769 5 47 0.000015093 -0.000009475 0.000003597 6 47 0.000334447 -0.000320534 -0.000266852 7 47 0.000289346 0.000300631 0.000268006 8 47 0.000292197 -0.000301832 0.000269500 9 47 0.000334790 0.000321522 -0.000267610 10 47 0.000016040 0.000008528 0.000003705 11 7 -0.000346236 -0.000000736 0.000135710 12 6 0.000068410 0.000000874 -0.000520911 13 6 0.000324076 0.000001413 0.000289220 14 6 0.000076668 0.000000702 0.000575705 15 1 0.000034818 -0.000000500 0.000203668 16 6 0.000022403 -0.000000029 -0.000449690 17 1 0.000021135 -0.000001259 -0.000161138 18 6 0.000221280 0.000001822 -0.000043143 19 1 0.000025259 -0.000000157 -0.000058170 20 1 0.000061968 -0.000000809 0.000041801 21 1 0.000222710 -0.000001089 0.000010332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726336 RMS 0.000243239 Leave Link 716 at Sun Jul 20 19:55:24 2008, MaxMem= 1009254400 cpu: 0.5 (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 Sun Jul 20 19:55:35 2008, MaxMem= 1009254400 cpu: 1.2 (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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.1160683689 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 19:55:46 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= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 19:56:13 2008, MaxMem= 1009254400 cpu: 64.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3282.1160400909 hartrees. Leave Link 303 at Sun Jul 20 19:56:24 2008, MaxMem= 1009254400 cpu: 0.4 (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 Sun Jul 20 19:56:36 2008, MaxMem= 1009254400 cpu: 1.8 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.81037762145 DIIS: error= 1.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81037762145 IErMin= 1 ErrMin= 1.59D-03 ErrMax= 1.59D-03 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 GapD= 0.093 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.06D-04 MaxDP=1.02D-02 OVMax= 4.67D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.53D-04 CP: 1.00D+00 E= -1705.81039907652 Delta-E= -0.000021455076 Rises=F Damp=T DIIS: error= 7.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.81039907652 IErMin= 2 ErrMin= 7.60D-04 ErrMax= 7.60D-04 EMaxC= 1.00D-01 BMatC= 8.73D-05 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.60D-03 Coeff-Com: 0.421D+00 0.579D+00 Coeff-En: 0.484D+00 0.516D+00 Coeff: 0.421D+00 0.579D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=2.76D-03 DE=-2.15D-05 OVMax= 2.69D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.13D-04 CP: 1.00D+00 7.48D-01 E= -1705.81090172082 Delta-E= -0.000502644300 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.81090172082 IErMin= 3 ErrMin= 2.33D-04 ErrMax= 2.33D-04 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 8.73D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: 0.199D+00 0.267D+00 0.534D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.199D+00 0.267D+00 0.535D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=8.51D-04 DE=-5.03D-04 OVMax= 1.84D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.47D-05 CP: 1.00D+00 6.71D-01 8.28D-01 E= -1705.81092741796 Delta-E= -0.000025697142 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.81092741796 IErMin= 4 ErrMin= 2.86D-05 ErrMax= 2.86D-05 EMaxC= 1.00D-01 BMatC= 4.03D-07 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-01 0.348D-01 0.128D+00 0.798D+00 Coeff: 0.397D-01 0.348D-01 0.128D+00 0.798D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=3.67D-04 DE=-2.57D-05 OVMax= 3.90D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.06D-06 CP: 1.00D+00 6.73D-01 7.89D-01 1.16D+00 E= -1705.81092788054 Delta-E= -0.000000462580 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.81092788054 IErMin= 5 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D-01 BMatC= 4.88D-08 BMatP= 4.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D-02-0.161D-01-0.911D-02 0.164D+00 0.857D+00 Coeff: 0.402D-02-0.161D-01-0.911D-02 0.164D+00 0.857D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=6.23D-05 DE=-4.63D-07 OVMax= 2.53D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 6.64D-01 8.03D-01 1.17D+00 9.16D-01 E= -1705.81092801139 Delta-E= -0.000000130848 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.81092801139 IErMin= 6 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 4.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.720D-02-0.599D-02 0.579D-01 0.364D+00 0.590D+00 Coeff: 0.130D-02-0.720D-02-0.599D-02 0.579D-01 0.364D+00 0.590D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=1.35D-05 DE=-1.31D-07 OVMax= 3.89D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.53D-07 CP: 1.00D+00 6.64D-01 8.03D-01 1.18D+00 9.18D-01 CP: 7.35D-01 E= -1705.81092801349 Delta-E= -0.000000002095 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.81092801349 IErMin= 6 ErrMin= 3.02D-06 ErrMax= 3.27D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-03-0.286D-02-0.304D-02 0.183D-01 0.139D+00 0.436D+00 Coeff-Com: 0.413D+00 Coeff: 0.410D-03-0.286D-02-0.304D-02 0.183D-01 0.139D+00 0.436D+00 Coeff: 0.413D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=7.91D-06 DE=-2.10D-09 OVMax= 2.81D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 6.64D-01 8.03D-01 1.18D+00 9.19D-01 CP: 7.47D-01 4.48D-01 E= -1705.81092801084 Delta-E= 0.000000002643 Rises=F Damp=F DIIS: error= 6.96D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1705.81092801349 IErMin= 8 ErrMin= 6.96D-07 ErrMax= 6.96D-07 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D-04-0.676D-03-0.101D-02 0.191D-02 0.277D-01 0.189D+00 Coeff-Com: 0.278D+00 0.505D+00 Coeff: 0.619D-04-0.676D-03-0.101D-02 0.191D-02 0.277D-01 0.189D+00 Coeff: 0.278D+00 0.505D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=8.95D-08 MaxDP=2.57D-06 DE= 2.64D-09 OVMax= 8.54D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.80D-08 CP: 1.00D+00 6.64D-01 8.03D-01 1.18D+00 9.20D-01 CP: 7.53D-01 5.73D-01 6.94D-01 E= -1705.81092801433 Delta-E= -0.000000003482 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1705.81092801433 IErMin= 9 ErrMin= 1.63D-07 ErrMax= 1.63D-07 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-04 0.124D-03-0.331D-04-0.261D-02-0.110D-01 0.265D-01 Coeff-Com: 0.844D-01 0.301D+00 0.601D+00 Coeff: -0.391D-04 0.124D-03-0.331D-04-0.261D-02-0.110D-01 0.265D-01 Coeff: 0.844D-01 0.301D+00 0.601D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=9.21D-07 DE=-3.48D-09 OVMax= 2.68D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 6.64D-01 8.03D-01 1.18D+00 9.21D-01 CP: 7.69D-01 5.59D-01 7.56D-01 6.37D-01 E= -1705.81092801272 Delta-E= 0.000000001612 Rises=F Damp=F DIIS: error= 9.87D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1705.81092801433 IErMin=10 ErrMin= 9.87D-08 ErrMax= 9.87D-08 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-04 0.985D-04 0.162D-04-0.164D-02-0.760D-02 0.771D-02 Coeff-Com: 0.383D-01 0.156D+00 0.363D+00 0.444D+00 Coeff: -0.251D-04 0.985D-04 0.162D-04-0.164D-02-0.760D-02 0.771D-02 Coeff: 0.383D-01 0.156D+00 0.363D+00 0.444D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=8.16D-09 MaxDP=3.23D-07 DE= 1.61D-09 OVMax= 6.71D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 5.10D-09 CP: 1.00D+00 6.64D-01 8.03D-01 1.18D+00 9.21D-01 CP: 7.69D-01 5.72D-01 7.45D-01 6.61D-01 7.47D-01 E= -1705.81092801193 Delta-E= 0.000000000781 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1705.81092801433 IErMin=11 ErrMin= 3.35D-08 ErrMax= 3.35D-08 EMaxC= 1.00D-01 BMatC= 1.35D-13 BMatP= 1.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-05 0.261D-04 0.124D-04-0.330D-03-0.167D-02-0.180D-02 Coeff-Com: 0.163D-02 0.193D-01 0.716D-01 0.273D+00 0.638D+00 Coeff: -0.500D-05 0.261D-04 0.124D-04-0.330D-03-0.167D-02-0.180D-02 Coeff: 0.163D-02 0.193D-01 0.716D-01 0.273D+00 0.638D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.30D-09 MaxDP=1.04D-07 DE= 7.81D-10 OVMax= 2.19D-07 SCF Done: E(RB+HF-LYP) = -1705.81092801 A.U. after 11 cycles Convg = 0.3299D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867319199210D+02 PE=-1.021655845403D+04 EE= 4.441899566006D+03 Leave Link 502 at Sun Jul 20 20:04:14 2008, MaxMem= 1009254400 cpu: 1779.7 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 115 NBE= 115 NFC= 0 NFV= 0 NROrb= 284 NOA= 115 NOB= 115 NVA= 169 NVB= 169 **** Warning!!: The largest alpha MO coefficient is 0.11217716D+02 **** Warning!!: The smallest alpha delta epsilon is 0.93223272D-01 Leave Link 801 at Sun Jul 20 20:04:25 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Jul 20 20:05:04 2008, MaxMem= 1009254400 cpu: 110.4 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 21. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jul 20 20:05:16 2008, MaxMem= 1009254400 cpu: 5.2 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 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 Sun Jul 20 20:22:03 2008, MaxMem= 1009254400 cpu: 3974.4 (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= 1009254230 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 1 vectors were produced by pass 19. Inv2: IOpt= 1 Iter= 1 AM= 7.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 58 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.339551D+03 2 0.101851D+00 0.308393D+03 3 -0.166661D-01 0.436402D+00 0.519177D+03 Isotropic polarizability for W= 0.000000 389.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jul 20 20:45:46 2008, MaxMem= 1009254400 cpu: 5625.5 (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 -- -14.58952 -10.45232 -10.45230 -10.42024 -10.41317 Alpha occ. eigenvalues -- -10.41315 -3.86784 -3.85980 -3.85887 -3.85880 Alpha occ. eigenvalues -- -3.85849 -3.85804 -3.85803 -3.85792 -3.85786 Alpha occ. eigenvalues -- -3.85713 -2.50705 -2.50691 -2.50686 -2.49984 Alpha occ. eigenvalues -- -2.49959 -2.49912 -2.49892 -2.49879 -2.49863 Alpha occ. eigenvalues -- -2.49844 -2.49798 -2.49797 -2.49770 -2.49735 Alpha occ. eigenvalues -- -2.49720 -2.49702 -2.49692 -2.49685 -2.49660 Alpha occ. eigenvalues -- -2.49641 -2.49624 -2.49601 -2.49557 -2.49545 Alpha occ. eigenvalues -- -2.49521 -2.49506 -2.49480 -2.49468 -2.49435 Alpha occ. eigenvalues -- -2.49395 -1.17571 -1.01600 -0.98320 -0.84975 Alpha occ. eigenvalues -- -0.84225 -0.74687 -0.69938 -0.67848 -0.64893 Alpha occ. eigenvalues -- -0.64272 -0.62736 -0.62224 -0.62052 -0.62022 Alpha occ. eigenvalues -- -0.61951 -0.61853 -0.61784 -0.61579 -0.61498 Alpha occ. eigenvalues -- -0.61482 -0.61456 -0.61306 -0.61143 -0.61015 Alpha occ. eigenvalues -- -0.60981 -0.60575 -0.60448 -0.60429 -0.59647 Alpha occ. eigenvalues -- -0.59606 -0.59553 -0.59549 -0.59524 -0.59519 Alpha occ. eigenvalues -- -0.58960 -0.58551 -0.58521 -0.58504 -0.58477 Alpha occ. eigenvalues -- -0.58291 -0.58096 -0.57736 -0.57719 -0.57481 Alpha occ. eigenvalues -- -0.57477 -0.56950 -0.56948 -0.56658 -0.56621 Alpha occ. eigenvalues -- -0.56603 -0.56573 -0.56530 -0.56518 -0.56254 Alpha occ. eigenvalues -- -0.56252 -0.56003 -0.55993 -0.55945 -0.55918 Alpha occ. eigenvalues -- -0.55903 -0.55851 -0.55676 -0.55559 -0.50689 Alpha occ. eigenvalues -- -0.50029 -0.47803 -0.46589 -0.44578 -0.44555 Alpha virt. eigenvalues -- -0.35233 -0.33506 -0.33434 -0.31982 -0.31853 Alpha virt. eigenvalues -- -0.27608 -0.25381 -0.24830 -0.24142 -0.23732 Alpha virt. eigenvalues -- -0.22823 -0.22415 -0.22185 -0.21533 -0.21017 Alpha virt. eigenvalues -- -0.20966 -0.19733 -0.19728 -0.16854 -0.15016 Alpha virt. eigenvalues -- -0.14462 -0.13688 -0.13523 -0.13336 -0.12959 Alpha virt. eigenvalues -- -0.12907 -0.12466 -0.12195 -0.11712 -0.11496 Alpha virt. eigenvalues -- -0.11213 -0.10996 -0.10695 -0.10229 -0.09943 Alpha virt. eigenvalues -- -0.09917 -0.08796 -0.08571 -0.08338 -0.08081 Alpha virt. eigenvalues -- -0.07697 -0.07687 -0.07572 -0.07500 -0.06867 Alpha virt. eigenvalues -- -0.06591 -0.06300 -0.06288 -0.05317 -0.05089 Alpha virt. eigenvalues -- -0.04357 -0.03873 -0.03262 -0.02994 -0.02438 Alpha virt. eigenvalues -- -0.01339 -0.01111 -0.00634 0.00410 0.00492 Alpha virt. eigenvalues -- 0.00739 0.01559 0.01713 0.01999 0.03200 Alpha virt. eigenvalues -- 0.03364 0.04346 0.04364 0.05738 0.06459 Alpha virt. eigenvalues -- 0.06881 0.07013 0.07811 0.08679 0.08701 Alpha virt. eigenvalues -- 0.09264 0.11224 0.11831 0.16213 0.17125 Alpha virt. eigenvalues -- 0.17529 0.19458 0.19778 0.20679 0.20893 Alpha virt. eigenvalues -- 0.21107 0.23064 0.23896 0.25847 0.26607 Alpha virt. eigenvalues -- 0.29450 0.29611 0.30209 0.30971 0.33290 Alpha virt. eigenvalues -- 0.33713 0.33759 0.34598 0.36170 0.37941 Alpha virt. eigenvalues -- 0.38234 0.38560 0.38799 0.39649 0.39921 Alpha virt. eigenvalues -- 0.40608 0.40704 0.43110 0.43519 0.44062 Alpha virt. eigenvalues -- 0.44744 0.45437 0.45573 0.45771 0.48745 Alpha virt. eigenvalues -- 0.48892 0.50088 0.50258 0.51674 0.51913 Alpha virt. eigenvalues -- 0.52195 0.52303 0.54104 0.60669 0.61069 Alpha virt. eigenvalues -- 0.61410 0.62977 0.63628 0.63916 0.64321 Alpha virt. eigenvalues -- 0.66396 0.68403 0.69288 0.69559 0.70431 Alpha virt. eigenvalues -- 0.70596 0.74478 0.74549 0.76447 0.76664 Alpha virt. eigenvalues -- 0.81973 0.84360 0.84848 0.86411 0.87206 Alpha virt. eigenvalues -- 0.87587 0.87665 0.88748 0.90113 0.92444 Alpha virt. eigenvalues -- 0.93142 0.96713 0.96929 0.98248 1.03491 Alpha virt. eigenvalues -- 1.03781 1.21321 1.29769 1.30120 1.30185 Alpha virt. eigenvalues -- 1.32598 1.50250 1.63692 1.64481 2.52310 Alpha virt. eigenvalues -- 2.68435 2.72357 3.15665 4.88882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.516249 -0.011931 0.006289 0.006287 0.006612 0.057854 2 Ag -0.011931 18.651403 0.069964 0.069962 0.073471 0.005360 3 Ag 0.006289 0.069964 18.501551 -0.016146 0.046783 0.072699 4 Ag 0.006287 0.069962 -0.016146 18.501534 0.046812 -0.008910 5 Ag 0.006612 0.073471 0.046783 0.046812 18.493882 0.075685 6 Ag 0.057854 0.005360 0.072699 -0.008910 0.075685 18.531813 7 Ag 0.057768 0.005371 -0.008911 0.072670 0.075650 0.045876 8 Ag 0.056515 0.005374 -0.009039 0.073791 -0.009093 -0.018282 9 Ag 0.056425 0.005387 0.073770 -0.009040 -0.009090 0.055504 10 Ag 0.006316 0.072709 0.047351 0.047320 -0.016072 -0.009103 11 N 0.142028 -0.000008 0.000371 0.000372 -0.000130 0.000266 12 C -0.009727 -0.000001 -0.000083 -0.000316 0.000073 -0.002526 13 C -0.009727 -0.000001 -0.000316 -0.000083 0.000072 0.002737 14 C -0.001248 0.000000 0.000003 0.000056 -0.000008 -0.000274 15 H 0.010946 0.000002 -0.000044 -0.000263 0.000013 0.001471 16 C -0.001248 0.000000 0.000056 0.000003 -0.000007 0.000864 17 H 0.010950 0.000002 -0.000263 -0.000044 0.000009 -0.003773 18 C -0.004800 0.000000 -0.000004 -0.000004 0.000002 0.000142 19 H 0.001693 0.000000 0.000000 -0.000010 -0.000001 0.000119 20 H 0.001694 0.000000 -0.000010 0.000000 -0.000001 -0.000303 21 H 0.000419 0.000000 0.000001 0.000001 0.000000 -0.000023 7 8 9 10 11 12 1 Ag 0.057768 0.056515 0.056425 0.006316 0.142028 -0.009727 2 Ag 0.005371 0.005374 0.005387 0.072709 -0.000008 -0.000001 3 Ag -0.008911 -0.009039 0.073770 0.047351 0.000371 -0.000083 4 Ag 0.072670 0.073791 -0.009040 0.047320 0.000372 -0.000316 5 Ag 0.075650 -0.009093 -0.009090 -0.016072 -0.000130 0.000073 6 Ag 0.045876 -0.018282 0.055504 -0.009103 0.000266 -0.002526 7 Ag 18.531736 0.055507 -0.018357 -0.009098 0.000238 0.002782 8 Ag 0.055507 18.552373 0.047702 0.079259 -0.000108 0.002737 9 Ag -0.018357 0.047702 18.552312 0.079229 -0.000134 -0.002347 10 Ag -0.009098 0.079259 0.079229 18.522959 -0.000197 0.000092 11 N 0.000238 -0.000108 -0.000134 -0.000197 6.507221 0.400505 12 C 0.002782 0.002737 -0.002347 0.000092 0.400505 5.190626 13 C -0.002534 -0.002340 0.002783 0.000093 0.400512 -0.152420 14 C 0.000857 0.000765 -0.000245 -0.000009 -0.046540 0.482793 15 H -0.003745 -0.003360 0.001475 0.000030 -0.028489 0.329139 16 C -0.000277 -0.000243 0.000759 -0.000009 -0.046544 -0.024044 17 H 0.001476 0.001470 -0.003333 0.000034 -0.028488 0.002687 18 C 0.000144 0.000171 0.000173 0.000003 -0.030550 -0.065620 19 H -0.000305 -0.000306 0.000121 -0.000001 0.003216 -0.021946 20 H 0.000120 0.000120 -0.000308 -0.000001 0.003216 0.000536 21 H -0.000023 -0.000026 -0.000026 -0.000001 -0.000142 0.004266 13 14 15 16 17 18 1 Ag -0.009727 -0.001248 0.010946 -0.001248 0.010950 -0.004800 2 Ag -0.000001 0.000000 0.000002 0.000000 0.000002 0.000000 3 Ag -0.000316 0.000003 -0.000044 0.000056 -0.000263 -0.000004 4 Ag -0.000083 0.000056 -0.000263 0.000003 -0.000044 -0.000004 5 Ag 0.000072 -0.000008 0.000013 -0.000007 0.000009 0.000002 6 Ag 0.002737 -0.000274 0.001471 0.000864 -0.003773 0.000142 7 Ag -0.002534 0.000857 -0.003745 -0.000277 0.001476 0.000144 8 Ag -0.002340 0.000765 -0.003360 -0.000243 0.001470 0.000171 9 Ag 0.002783 -0.000245 0.001475 0.000759 -0.003333 0.000173 10 Ag 0.000093 -0.000009 0.000030 -0.000009 0.000034 0.000003 11 N 0.400512 -0.046540 -0.028489 -0.046544 -0.028488 -0.030550 12 C -0.152420 0.482793 0.329139 -0.024044 0.002687 -0.065620 13 C 5.190643 -0.024043 0.002687 0.482795 0.329132 -0.065625 14 C -0.024043 5.005854 -0.031725 -0.048838 -0.000378 0.515487 15 H 0.002687 -0.031725 0.475493 -0.000378 -0.000140 0.005183 16 C 0.482795 -0.048838 -0.000378 5.005899 -0.031731 0.515483 17 H 0.329132 -0.000378 -0.000140 -0.031731 0.475541 0.005182 18 C -0.065625 0.515487 0.005183 0.515483 0.005182 4.964328 19 H 0.000536 0.326509 0.000067 0.003829 0.000002 -0.017200 20 H -0.021949 0.003829 0.000002 0.326501 0.000068 -0.017198 21 H 0.004265 -0.025210 -0.000057 -0.025216 -0.000057 0.333685 19 20 21 1 Ag 0.001693 0.001694 0.000419 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000010 0.000001 4 Ag -0.000010 0.000000 0.000001 5 Ag -0.000001 -0.000001 0.000000 6 Ag 0.000119 -0.000303 -0.000023 7 Ag -0.000305 0.000120 -0.000023 8 Ag -0.000306 0.000120 -0.000026 9 Ag 0.000121 -0.000308 -0.000026 10 Ag -0.000001 -0.000001 -0.000001 11 N 0.003216 0.003216 -0.000142 12 C -0.021946 0.000536 0.004266 13 C 0.000536 -0.021949 0.004265 14 C 0.326509 0.003829 -0.025210 15 H 0.000067 0.000002 -0.000057 16 C 0.003829 0.326501 -0.025216 17 H 0.000002 0.000068 -0.000057 18 C -0.017200 -0.017198 0.333685 19 H 0.435525 -0.000077 -0.002016 20 H -0.000077 0.435579 -0.002016 21 H -0.002016 -0.002016 0.430762 Mulliken atomic charges: 1 1 Ag 0.100637 2 Ag 0.052936 3 Ag 0.215977 4 Ag 0.216007 5 Ag 0.215339 6 Ag 0.192802 7 Ag 0.193053 8 Ag 0.167013 9 Ag 0.167242 10 Ag 0.179095 11 N -0.276615 12 C -0.137207 13 C -0.137217 14 C -0.157634 15 H 0.241691 16 C -0.157651 17 H 0.241653 18 C -0.138981 19 H 0.270246 20 H 0.270198 21 H 0.281416 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.100637 2 Ag 0.052936 3 Ag 0.215977 4 Ag 0.216007 5 Ag 0.215339 6 Ag 0.192802 7 Ag 0.193053 8 Ag 0.167013 9 Ag 0.167242 10 Ag 0.179095 11 N -0.276615 12 C 0.104485 13 C 0.104436 14 C 0.112613 15 H 0.000000 16 C 0.112547 17 H 0.000000 18 C 0.142434 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 Ag 0.553414 2 Ag 0.291612 3 Ag 0.160681 4 Ag 0.160698 5 Ag 0.176500 6 Ag 0.132913 7 Ag 0.132790 8 Ag 0.109084 9 Ag 0.108947 10 Ag 0.140595 11 N -0.450780 12 C 0.085141 13 C 0.085130 14 C -0.119518 15 H 0.078923 16 C -0.119534 17 H 0.078892 18 C 0.137105 19 H 0.081287 20 H 0.081238 21 H 0.094882 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.553414 2 Ag 0.291612 3 Ag 0.160681 4 Ag 0.160698 5 Ag 0.176500 6 Ag 0.132913 7 Ag 0.132790 8 Ag 0.109084 9 Ag 0.108947 10 Ag 0.140595 11 N -0.450780 12 C 0.164065 13 C 0.164021 14 C -0.038230 15 H 0.000000 16 C -0.038296 17 H 0.000000 18 C 0.231987 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 15107.7335 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0023 Y= -1.4811 Z= 20.4232 Tot= 20.4768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.4638 YY= -200.6472 ZZ= -19.8424 XY= 0.0390 XZ= -0.0133 YZ= -4.4265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1460 YY= -64.3294 ZZ= 116.4754 XY= 0.0390 XZ= -0.0133 YZ= -4.4265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1286 YYY= -11.5888 ZZZ= -858.7270 XYY= 0.0382 XXY= -3.9531 XXZ= -476.2780 XZZ= -0.0145 YZZ= -22.9003 YYZ= -429.9619 XYZ= -0.1722 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2228.8109 YYYY= -2049.8985 ZZZZ=-12512.5533 XXXY= -0.1088 XXXZ= 0.7067 YYYX= -0.4096 YYYZ= -40.3747 ZZZX= 0.3226 ZZZY= -99.8095 XXYY= -729.3672 XXZZ= -3223.9635 YYZZ= -3362.7182 XXYZ= -11.2030 YYXZ= 0.2561 ZZXY= 0.5114 N-N= 3.282116040091D+03 E-N=-1.021655844967D+04 KE= 7.867319199210D+02 Exact polarizability: 339.551 0.102 308.393 -0.017 0.436 519.177 Approx polarizability: 865.913 0.243 789.945 -0.025 0.3411154.022 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 20:45:58 2008, MaxMem= 1009254400 cpu: 3.7 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-9.16647209D-04-5.82716276D-01 8.03510050D+00 Polarizability= 3.39551166D+02 1.01851368D-01 3.08393219D+02 -1.66660816D-02 4.36401906D-01 5.19177153D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000397 -0.000204748 -0.000047447 2 47 0.000000332 -0.000182779 0.000011857 3 47 -0.000016276 -0.000019358 -0.000005530 4 47 0.000015114 -0.000018183 -0.000005744 5 47 -0.000000178 -0.000752998 0.000367395 6 47 0.000327300 -0.000345027 -0.000278132 7 47 -0.000328524 -0.000346586 -0.000279173 8 47 0.000300774 -0.000309240 0.000279667 9 47 -0.000298841 -0.000308521 0.000278394 10 47 0.000000834 -0.000682577 -0.000348446 11 7 0.000001810 0.000276794 0.000137322 12 6 -0.000129267 0.000052979 -0.000120670 13 6 0.000125822 0.000053549 -0.000122358 14 6 0.000026934 0.000158640 0.000064047 15 1 0.000016573 -0.000231898 0.000018212 16 6 -0.000027320 0.000158175 0.000068685 17 1 -0.000014869 -0.000232674 0.000019327 18 6 -0.000002129 0.000070497 -0.000040183 19 1 -0.000005801 -0.000312377 -0.000003335 20 1 0.000007357 -0.000313102 -0.000004296 21 1 0.000000752 -0.000290017 0.000010408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752998 RMS 0.000222663 Leave Link 716 at Sun Jul 20 20:46:09 2008, MaxMem= 1009254400 cpu: 0.5 (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 Sun Jul 20 20:46:20 2008, MaxMem= 1009254400 cpu: 1.2 (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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.1160683689 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 20:46:31 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= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 20:46:58 2008, MaxMem= 1009254400 cpu: 64.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3282.1160966469 hartrees. Leave Link 303 at Sun Jul 20 20:47:09 2008, MaxMem= 1009254400 cpu: 0.4 (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 Sun Jul 20 20:47:20 2008, MaxMem= 1009254400 cpu: 1.8 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.81037703987 DIIS: error= 1.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81037703987 IErMin= 1 ErrMin= 1.59D-03 ErrMax= 1.59D-03 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 GapD= 0.093 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.06D-04 MaxDP=1.02D-02 OVMax= 4.67D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.53D-04 CP: 1.00D+00 E= -1705.81039849500 Delta-E= -0.000021455135 Rises=F Damp=T DIIS: error= 7.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.81039849500 IErMin= 2 ErrMin= 7.60D-04 ErrMax= 7.60D-04 EMaxC= 1.00D-01 BMatC= 8.73D-05 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.60D-03 Coeff-Com: 0.421D+00 0.579D+00 Coeff-En: 0.484D+00 0.516D+00 Coeff: 0.421D+00 0.579D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=2.76D-03 DE=-2.15D-05 OVMax= 2.69D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.13D-04 CP: 1.00D+00 7.48D-01 E= -1705.81090113912 Delta-E= -0.000502644118 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.81090113912 IErMin= 3 ErrMin= 2.33D-04 ErrMax= 2.33D-04 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 8.73D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: 0.199D+00 0.267D+00 0.534D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.199D+00 0.267D+00 0.535D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=8.51D-04 DE=-5.03D-04 OVMax= 1.84D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.47D-05 CP: 1.00D+00 6.71D-01 8.28D-01 E= -1705.81092683625 Delta-E= -0.000025697129 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.81092683625 IErMin= 4 ErrMin= 2.86D-05 ErrMax= 2.86D-05 EMaxC= 1.00D-01 BMatC= 4.03D-07 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-01 0.348D-01 0.128D+00 0.798D+00 Coeff: 0.397D-01 0.348D-01 0.128D+00 0.798D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=3.67D-04 DE=-2.57D-05 OVMax= 3.90D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.06D-06 CP: 1.00D+00 6.73D-01 7.89D-01 1.16D+00 E= -1705.81092729886 Delta-E= -0.000000462609 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.81092729886 IErMin= 5 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D-01 BMatC= 4.88D-08 BMatP= 4.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D-02-0.161D-01-0.912D-02 0.164D+00 0.857D+00 Coeff: 0.402D-02-0.161D-01-0.912D-02 0.164D+00 0.857D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=6.21D-05 DE=-4.63D-07 OVMax= 2.53D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 6.64D-01 8.03D-01 1.17D+00 9.16D-01 E= -1705.81092742984 Delta-E= -0.000000130976 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.81092742984 IErMin= 6 ErrMin= 2.87D-06 ErrMax= 2.87D-06 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 4.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.710D-02-0.594D-02 0.569D-01 0.358D+00 0.597D+00 Coeff: 0.128D-02-0.710D-02-0.594D-02 0.569D-01 0.358D+00 0.597D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=1.33D-05 DE=-1.31D-07 OVMax= 3.71D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.44D-07 CP: 1.00D+00 6.64D-01 8.03D-01 1.18D+00 9.18D-01 CP: 7.38D-01 E= -1705.81092743141 Delta-E= -0.000000001575 Rises=F Damp=F DIIS: error= 3.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.81092743141 IErMin= 6 ErrMin= 2.87D-06 ErrMax= 3.17D-06 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-03-0.282D-02-0.301D-02 0.180D-01 0.137D+00 0.436D+00 Coeff-Com: 0.415D+00 Coeff: 0.403D-03-0.282D-02-0.301D-02 0.180D-01 0.137D+00 0.436D+00 Coeff: 0.415D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=7.76D-06 DE=-1.58D-09 OVMax= 2.73D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 6.64D-01 8.03D-01 1.18D+00 9.19D-01 CP: 7.48D-01 4.57D-01 E= -1705.81092742897 Delta-E= 0.000000002437 Rises=F Damp=F DIIS: error= 7.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1705.81092743141 IErMin= 8 ErrMin= 7.35D-07 ErrMax= 7.35D-07 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-04-0.671D-03-0.100D-02 0.188D-02 0.275D-01 0.190D+00 Coeff-Com: 0.283D+00 0.499D+00 Coeff: 0.613D-04-0.671D-03-0.100D-02 0.188D-02 0.275D-01 0.190D+00 Coeff: 0.283D+00 0.499D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.00D-08 MaxDP=2.54D-06 DE= 2.44D-09 OVMax= 8.70D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.80D-08 CP: 1.00D+00 6.64D-01 8.03D-01 1.18D+00 9.20D-01 CP: 7.55D-01 5.83D-01 6.85D-01 E= -1705.81092743244 Delta-E= -0.000000003465 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1705.81092743244 IErMin= 9 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-04 0.125D-03-0.317D-04-0.261D-02-0.111D-01 0.265D-01 Coeff-Com: 0.869D-01 0.300D+00 0.600D+00 Coeff: -0.392D-04 0.125D-03-0.317D-04-0.261D-02-0.111D-01 0.265D-01 Coeff: 0.869D-01 0.300D+00 0.600D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=9.26D-07 DE=-3.47D-09 OVMax= 2.69D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.00D+00 6.64D-01 8.03D-01 1.18D+00 9.21D-01 CP: 7.71D-01 5.69D-01 7.48D-01 6.33D-01 E= -1705.81092743081 Delta-E= 0.000000001631 Rises=F Damp=F DIIS: error= 9.56D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1705.81092743244 IErMin=10 ErrMin= 9.56D-08 ErrMax= 9.56D-08 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 1.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-04 0.979D-04 0.162D-04-0.162D-02-0.755D-02 0.769D-02 Coeff-Com: 0.394D-01 0.155D+00 0.359D+00 0.448D+00 Coeff: -0.249D-04 0.979D-04 0.162D-04-0.162D-02-0.755D-02 0.769D-02 Coeff: 0.394D-01 0.155D+00 0.359D+00 0.448D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=8.08D-09 MaxDP=3.17D-07 DE= 1.63D-09 OVMax= 6.64D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 5.07D-09 CP: 1.00D+00 6.64D-01 8.03D-01 1.18D+00 9.21D-01 CP: 7.71D-01 5.82D-01 7.37D-01 6.58D-01 7.48D-01 E= -1705.81092742999 Delta-E= 0.000000000819 Rises=F Damp=F DIIS: error= 3.40D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1705.81092743244 IErMin=11 ErrMin= 3.40D-08 ErrMax= 3.40D-08 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 1.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-05 0.261D-04 0.124D-04-0.329D-03-0.167D-02-0.181D-02 Coeff-Com: 0.177D-02 0.194D-01 0.714D-01 0.279D+00 0.632D+00 Coeff: -0.499D-05 0.261D-04 0.124D-04-0.329D-03-0.167D-02-0.181D-02 Coeff: 0.177D-02 0.194D-01 0.714D-01 0.279D+00 0.632D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.29D-09 MaxDP=1.04D-07 DE= 8.19D-10 OVMax= 2.21D-07 SCF Done: E(RB+HF-LYP) = -1705.81092743 A.U. after 11 cycles Convg = 0.3293D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867319222165D+02 PE=-1.021655850720D+04 EE= 4.441899560908D+03 Leave Link 502 at Sun Jul 20 20:54:56 2008, MaxMem= 1009254400 cpu: 1771.2 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 115 NBE= 115 NFC= 0 NFV= 0 NROrb= 284 NOA= 115 NOB= 115 NVA= 169 NVB= 169 **** Warning!!: The largest alpha MO coefficient is 0.11217716D+02 **** Warning!!: The smallest alpha delta epsilon is 0.93223309D-01 Leave Link 801 at Sun Jul 20 20:55:07 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Jul 20 20:55:46 2008, MaxMem= 1009254400 cpu: 110.8 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 21. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jul 20 20:55:58 2008, MaxMem= 1009254400 cpu: 5.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 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 Sun Jul 20 21:12:46 2008, MaxMem= 1009254400 cpu: 3974.8 (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= 1009254230 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 1 vectors were produced by pass 19. Inv2: IOpt= 1 Iter= 1 AM= 4.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 58 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.339551D+03 2 0.101942D+00 0.308393D+03 3 -0.166398D-01 -0.412783D+00 0.519176D+03 Isotropic polarizability for W= 0.000000 389.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jul 20 21:36:38 2008, MaxMem= 1009254400 cpu: 5662.3 (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 -- -14.58952 -10.45232 -10.45230 -10.42024 -10.41317 Alpha occ. eigenvalues -- -10.41315 -3.86784 -3.85980 -3.85887 -3.85880 Alpha occ. eigenvalues -- -3.85849 -3.85804 -3.85803 -3.85792 -3.85786 Alpha occ. eigenvalues -- -3.85713 -2.50705 -2.50691 -2.50686 -2.49984 Alpha occ. eigenvalues -- -2.49959 -2.49912 -2.49892 -2.49879 -2.49863 Alpha occ. eigenvalues -- -2.49844 -2.49798 -2.49797 -2.49770 -2.49735 Alpha occ. eigenvalues -- -2.49720 -2.49702 -2.49692 -2.49685 -2.49660 Alpha occ. eigenvalues -- -2.49641 -2.49624 -2.49601 -2.49557 -2.49545 Alpha occ. eigenvalues -- -2.49521 -2.49506 -2.49480 -2.49468 -2.49435 Alpha occ. eigenvalues -- -2.49395 -1.17571 -1.01600 -0.98321 -0.84975 Alpha occ. eigenvalues -- -0.84226 -0.74687 -0.69938 -0.67848 -0.64893 Alpha occ. eigenvalues -- -0.64272 -0.62736 -0.62224 -0.62052 -0.62022 Alpha occ. eigenvalues -- -0.61951 -0.61853 -0.61784 -0.61579 -0.61498 Alpha occ. eigenvalues -- -0.61482 -0.61456 -0.61306 -0.61143 -0.61015 Alpha occ. eigenvalues -- -0.60981 -0.60575 -0.60448 -0.60429 -0.59647 Alpha occ. eigenvalues -- -0.59606 -0.59553 -0.59549 -0.59524 -0.59519 Alpha occ. eigenvalues -- -0.58960 -0.58551 -0.58521 -0.58504 -0.58477 Alpha occ. eigenvalues -- -0.58291 -0.58096 -0.57736 -0.57720 -0.57481 Alpha occ. eigenvalues -- -0.57477 -0.56950 -0.56948 -0.56658 -0.56621 Alpha occ. eigenvalues -- -0.56603 -0.56573 -0.56530 -0.56518 -0.56254 Alpha occ. eigenvalues -- -0.56252 -0.56003 -0.55993 -0.55945 -0.55918 Alpha occ. eigenvalues -- -0.55903 -0.55851 -0.55676 -0.55559 -0.50689 Alpha occ. eigenvalues -- -0.50029 -0.47804 -0.46589 -0.44578 -0.44555 Alpha virt. eigenvalues -- -0.35233 -0.33506 -0.33434 -0.31982 -0.31853 Alpha virt. eigenvalues -- -0.27608 -0.25381 -0.24830 -0.24142 -0.23732 Alpha virt. eigenvalues -- -0.22824 -0.22415 -0.22185 -0.21533 -0.21017 Alpha virt. eigenvalues -- -0.20966 -0.19733 -0.19728 -0.16854 -0.15017 Alpha virt. eigenvalues -- -0.14462 -0.13688 -0.13523 -0.13336 -0.12959 Alpha virt. eigenvalues -- -0.12907 -0.12466 -0.12195 -0.11712 -0.11496 Alpha virt. eigenvalues -- -0.11213 -0.10996 -0.10695 -0.10229 -0.09943 Alpha virt. eigenvalues -- -0.09917 -0.08796 -0.08571 -0.08338 -0.08081 Alpha virt. eigenvalues -- -0.07697 -0.07687 -0.07572 -0.07500 -0.06867 Alpha virt. eigenvalues -- -0.06591 -0.06300 -0.06288 -0.05317 -0.05089 Alpha virt. eigenvalues -- -0.04357 -0.03873 -0.03262 -0.02994 -0.02438 Alpha virt. eigenvalues -- -0.01339 -0.01111 -0.00634 0.00410 0.00492 Alpha virt. eigenvalues -- 0.00739 0.01559 0.01713 0.01999 0.03200 Alpha virt. eigenvalues -- 0.03364 0.04346 0.04364 0.05738 0.06459 Alpha virt. eigenvalues -- 0.06881 0.07013 0.07811 0.08679 0.08700 Alpha virt. eigenvalues -- 0.09264 0.11224 0.11830 0.16213 0.17125 Alpha virt. eigenvalues -- 0.17529 0.19458 0.19778 0.20678 0.20893 Alpha virt. eigenvalues -- 0.21107 0.23063 0.23896 0.25847 0.26607 Alpha virt. eigenvalues -- 0.29450 0.29611 0.30209 0.30971 0.33290 Alpha virt. eigenvalues -- 0.33713 0.33759 0.34598 0.36170 0.37941 Alpha virt. eigenvalues -- 0.38234 0.38560 0.38799 0.39649 0.39921 Alpha virt. eigenvalues -- 0.40608 0.40704 0.43110 0.43519 0.44062 Alpha virt. eigenvalues -- 0.44744 0.45437 0.45573 0.45771 0.48745 Alpha virt. eigenvalues -- 0.48892 0.50088 0.50258 0.51673 0.51913 Alpha virt. eigenvalues -- 0.52195 0.52303 0.54104 0.60669 0.61069 Alpha virt. eigenvalues -- 0.61410 0.62977 0.63628 0.63916 0.64321 Alpha virt. eigenvalues -- 0.66396 0.68403 0.69288 0.69559 0.70431 Alpha virt. eigenvalues -- 0.70596 0.74478 0.74549 0.76447 0.76664 Alpha virt. eigenvalues -- 0.81973 0.84360 0.84848 0.86411 0.87206 Alpha virt. eigenvalues -- 0.87587 0.87665 0.88748 0.90112 0.92443 Alpha virt. eigenvalues -- 0.93142 0.96713 0.96928 0.98248 1.03491 Alpha virt. eigenvalues -- 1.03781 1.21321 1.29769 1.30120 1.30185 Alpha virt. eigenvalues -- 1.32598 1.50250 1.63692 1.64481 2.52310 Alpha virt. eigenvalues -- 2.68435 2.72357 3.15666 4.88882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.516249 -0.011931 0.006289 0.006288 0.006315 0.056513 2 Ag -0.011931 18.651401 0.069965 0.069961 0.072707 0.005375 3 Ag 0.006289 0.069965 18.501536 -0.016146 0.047319 0.073792 4 Ag 0.006288 0.069961 -0.016146 18.501548 0.047350 -0.009039 5 Ag 0.006315 0.072707 0.047319 0.047350 18.522960 0.079259 6 Ag 0.056513 0.005375 0.073792 -0.009039 0.079259 18.552374 7 Ag 0.056426 0.005386 -0.009040 0.073768 0.079230 0.047702 8 Ag 0.057856 0.005359 -0.008910 0.072699 -0.009103 -0.018282 9 Ag 0.057768 0.005372 0.072672 -0.008911 -0.009098 0.055505 10 Ag 0.006612 0.073472 0.046813 0.046783 -0.016072 -0.009093 11 N 0.142026 -0.000008 0.000372 0.000371 -0.000197 -0.000108 12 C -0.009726 -0.000001 -0.000083 -0.000316 0.000093 -0.002340 13 C -0.009727 -0.000001 -0.000316 -0.000083 0.000092 0.002737 14 C -0.001248 0.000000 0.000003 0.000056 -0.000009 -0.000243 15 H 0.010950 0.000002 -0.000044 -0.000263 0.000034 0.001470 16 C -0.001249 0.000000 0.000056 0.000003 -0.000009 0.000765 17 H 0.010946 0.000002 -0.000263 -0.000044 0.000030 -0.003360 18 C -0.004800 0.000000 -0.000004 -0.000004 0.000003 0.000171 19 H 0.001694 0.000000 0.000000 -0.000010 -0.000001 0.000120 20 H 0.001693 0.000000 -0.000010 0.000000 -0.000001 -0.000306 21 H 0.000419 0.000000 0.000001 0.000001 -0.000001 -0.000026 7 8 9 10 11 12 1 Ag 0.056426 0.057856 0.057768 0.006612 0.142026 -0.009726 2 Ag 0.005386 0.005359 0.005372 0.073472 -0.000008 -0.000001 3 Ag -0.009040 -0.008910 0.072672 0.046813 0.000372 -0.000083 4 Ag 0.073768 0.072699 -0.008911 0.046783 0.000371 -0.000316 5 Ag 0.079230 -0.009103 -0.009098 -0.016072 -0.000197 0.000093 6 Ag 0.047702 -0.018282 0.055505 -0.009093 -0.000108 -0.002340 7 Ag 18.552312 0.055507 -0.018357 -0.009090 -0.000134 0.002783 8 Ag 0.055507 18.531812 0.045876 0.075685 0.000266 0.002736 9 Ag -0.018357 0.045876 18.531736 0.075649 0.000238 -0.002534 10 Ag -0.009090 0.075685 0.075649 18.493881 -0.000130 0.000072 11 N -0.000134 0.000266 0.000238 -0.000130 6.507220 0.400512 12 C 0.002783 0.002736 -0.002534 0.000072 0.400512 5.190643 13 C -0.002347 -0.002526 0.002782 0.000073 0.400507 -0.152420 14 C 0.000759 0.000864 -0.000277 -0.000007 -0.046544 0.482794 15 H -0.003333 -0.003773 0.001476 0.000009 -0.028488 0.329132 16 C -0.000245 -0.000274 0.000857 -0.000008 -0.046540 -0.024043 17 H 0.001475 0.001471 -0.003745 0.000013 -0.028489 0.002687 18 C 0.000173 0.000142 0.000144 0.000002 -0.030550 -0.065625 19 H -0.000308 -0.000303 0.000120 -0.000001 0.003216 -0.021949 20 H 0.000121 0.000119 -0.000305 -0.000001 0.003216 0.000536 21 H -0.000026 -0.000023 -0.000023 0.000000 -0.000142 0.004265 13 14 15 16 17 18 1 Ag -0.009727 -0.001248 0.010950 -0.001249 0.010946 -0.004800 2 Ag -0.000001 0.000000 0.000002 0.000000 0.000002 0.000000 3 Ag -0.000316 0.000003 -0.000044 0.000056 -0.000263 -0.000004 4 Ag -0.000083 0.000056 -0.000263 0.000003 -0.000044 -0.000004 5 Ag 0.000092 -0.000009 0.000034 -0.000009 0.000030 0.000003 6 Ag 0.002737 -0.000243 0.001470 0.000765 -0.003360 0.000171 7 Ag -0.002347 0.000759 -0.003333 -0.000245 0.001475 0.000173 8 Ag -0.002526 0.000864 -0.003773 -0.000274 0.001471 0.000142 9 Ag 0.002782 -0.000277 0.001476 0.000857 -0.003745 0.000144 10 Ag 0.000073 -0.000007 0.000009 -0.000008 0.000013 0.000002 11 N 0.400507 -0.046544 -0.028488 -0.046540 -0.028489 -0.030550 12 C -0.152420 0.482794 0.329132 -0.024043 0.002687 -0.065625 13 C 5.190626 -0.024045 0.002687 0.482793 0.329139 -0.065620 14 C -0.024045 5.005902 -0.031731 -0.048838 -0.000378 0.515483 15 H 0.002687 -0.031731 0.475540 -0.000378 -0.000140 0.005182 16 C 0.482793 -0.048838 -0.000378 5.005852 -0.031725 0.515487 17 H 0.329139 -0.000378 -0.000140 -0.031725 0.475493 0.005183 18 C -0.065620 0.515483 0.005182 0.515487 0.005183 4.964330 19 H 0.000536 0.326501 0.000068 0.003829 0.000002 -0.017198 20 H -0.021946 0.003829 0.000002 0.326509 0.000067 -0.017200 21 H 0.004266 -0.025217 -0.000057 -0.025210 -0.000057 0.333685 19 20 21 1 Ag 0.001694 0.001693 0.000419 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000010 0.000001 4 Ag -0.000010 0.000000 0.000001 5 Ag -0.000001 -0.000001 -0.000001 6 Ag 0.000120 -0.000306 -0.000026 7 Ag -0.000308 0.000121 -0.000026 8 Ag -0.000303 0.000119 -0.000023 9 Ag 0.000120 -0.000305 -0.000023 10 Ag -0.000001 -0.000001 0.000000 11 N 0.003216 0.003216 -0.000142 12 C -0.021949 0.000536 0.004265 13 C 0.000536 -0.021946 0.004266 14 C 0.326501 0.003829 -0.025217 15 H 0.000068 0.000002 -0.000057 16 C 0.003829 0.326509 -0.025210 17 H 0.000002 0.000067 -0.000057 18 C -0.017198 -0.017200 0.333685 19 H 0.435580 -0.000077 -0.002016 20 H -0.000077 0.435526 -0.002016 21 H -0.002016 -0.002016 0.430763 Mulliken atomic charges: 1 1 Ag 0.100637 2 Ag 0.052938 3 Ag 0.216000 4 Ag 0.215986 5 Ag 0.179097 6 Ag 0.167014 7 Ag 0.167239 8 Ag 0.192800 9 Ag 0.193055 10 Ag 0.215338 11 N -0.276614 12 C -0.137216 13 C -0.137208 14 C -0.157653 15 H 0.241653 16 C -0.157633 17 H 0.241692 18 C -0.138982 19 H 0.270197 20 H 0.270245 21 H 0.281415 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.100637 2 Ag 0.052938 3 Ag 0.216000 4 Ag 0.215986 5 Ag 0.179097 6 Ag 0.167014 7 Ag 0.167239 8 Ag 0.192800 9 Ag 0.193055 10 Ag 0.215338 11 N -0.276614 12 C 0.104437 13 C 0.104484 14 C 0.112544 15 H 0.000000 16 C 0.112613 17 H 0.000000 18 C 0.142432 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 Ag 0.553414 2 Ag 0.291615 3 Ag 0.160699 4 Ag 0.160681 5 Ag 0.140595 6 Ag 0.109083 7 Ag 0.108947 8 Ag 0.132912 9 Ag 0.132788 10 Ag 0.176502 11 N -0.450782 12 C 0.085132 13 C 0.085142 14 C -0.119535 15 H 0.078892 16 C -0.119517 17 H 0.078924 18 C 0.137104 19 H 0.081237 20 H 0.081287 21 H 0.094881 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.553414 2 Ag 0.291615 3 Ag 0.160699 4 Ag 0.160681 5 Ag 0.140595 6 Ag 0.109083 7 Ag 0.108947 8 Ag 0.132912 9 Ag 0.132788 10 Ag 0.176502 11 N -0.450782 12 C 0.164023 13 C 0.164066 14 C -0.038298 15 H 0.000000 16 C -0.038230 17 H 0.000000 18 C 0.231984 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 15107.7334 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0014 Y= 1.4803 Z= 20.4233 Tot= 20.4769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.4638 YY= -200.6471 ZZ= -19.8423 XY= 0.0382 XZ= -0.0181 YZ= 4.4407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1461 YY= -64.3293 ZZ= 116.4754 XY= 0.0382 XZ= -0.0181 YZ= 4.4407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1331 YYY= 11.6331 ZZZ= -858.7226 XYY= 0.0395 XXY= 3.9583 XXZ= -476.2777 XZZ= 0.0014 YZZ= 22.8972 YYZ= -429.9602 XYZ= -0.1757 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2228.8107 YYYY= -2049.8944 ZZZZ=-12512.5450 XXXY= -0.1150 XXXZ= 0.6856 YYYX= -0.4171 YYYZ= 39.8581 ZZZX= 0.2370 ZZZY= 99.7706 XXYY= -729.3670 XXZZ= -3223.9631 YYZZ= -3362.7157 XXYZ= 11.0702 YYXZ= 0.2382 ZZXY= 0.4971 N-N= 3.282116096647D+03 E-N=-1.021655850300D+04 KE= 7.867319222165D+02 Exact polarizability: 339.551 0.102 308.393 -0.017 -0.413 519.176 Approx polarizability: 865.912 0.243 789.945 -0.025 -0.3061154.020 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 21:36:50 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-5.31915592D-04 5.82408323D-01 8.03514510D+00 Polarizability= 3.39551109D+02 1.01941912D-01 3.08393054D+02 -1.66398416D-02-4.12783396D-01 5.19176055D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000722 0.000205007 -0.000047156 2 47 0.000000405 0.000183425 0.000011955 3 47 -0.000015491 0.000018070 -0.000005104 4 47 0.000015821 0.000019244 -0.000006137 5 47 -0.000000811 0.000682248 -0.000348918 6 47 -0.000300263 0.000309325 0.000279460 7 47 0.000298603 0.000308628 0.000278741 8 47 -0.000326655 0.000345020 -0.000278085 9 47 0.000328338 0.000346603 -0.000279466 10 47 0.000000072 0.000752802 0.000367767 11 7 0.000001292 -0.000277767 0.000137110 12 6 -0.000127382 -0.000053044 -0.000123485 13 6 0.000127475 -0.000052476 -0.000119425 14 6 0.000028481 -0.000159012 0.000067655 15 1 0.000015129 0.000232417 0.000019506 16 6 -0.000025845 -0.000159476 0.000064984 17 1 -0.000016345 0.000231641 0.000018011 18 6 -0.000000103 -0.000068946 -0.000040102 19 1 -0.000007728 0.000314077 -0.000003720 20 1 0.000005450 0.000313352 -0.000003967 21 1 0.000000281 0.000288314 0.000010377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752802 RMS 0.000222666 Leave Link 716 at Sun Jul 20 21:37:01 2008, MaxMem= 1009254400 cpu: 0.4 (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 Sun Jul 20 21:37:12 2008, MaxMem= 1009254400 cpu: 1.2 (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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.1160683689 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 21:37:23 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= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 21:37:51 2008, MaxMem= 1009254400 cpu: 64.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3283.9257248102 hartrees. Leave Link 303 at Sun Jul 20 21:38:02 2008, MaxMem= 1009254400 cpu: 0.4 (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 Sun Jul 20 21:38:13 2008, MaxMem= 1009254400 cpu: 1.8 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.79519238388 DIIS: error= 1.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.79519238388 IErMin= 1 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.83D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.092 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=3.76D-04 MaxDP=1.62D-02 OVMax= 5.84D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.88D-04 CP: 1.00D+00 E= -1705.79525347967 Delta-E= -0.000061095790 Rises=F Damp=T DIIS: error= 8.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.79525347967 IErMin= 2 ErrMin= 8.27D-04 ErrMax= 8.27D-04 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 1.83D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.27D-03 Coeff-Com: 0.486D+00 0.514D+00 Coeff-En: 0.469D+00 0.531D+00 Coeff: 0.486D+00 0.514D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=4.82D-03 DE=-6.11D-05 OVMax= 2.92D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.61D-04 CP: 1.00D+00 9.42D-01 E= -1705.79607431596 Delta-E= -0.000820836293 Rises=F Damp=F DIIS: error= 6.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.79607431596 IErMin= 3 ErrMin= 6.73D-04 ErrMax= 6.73D-04 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 1.71D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.73D-03 Coeff-Com: 0.217D+00 0.160D+00 0.623D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.216D+00 0.159D+00 0.625D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.90D-05 MaxDP=1.80D-03 DE=-8.21D-04 OVMax= 3.41D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.11D-05 CP: 1.00D+00 8.36D-01 8.90D-01 E= -1705.79611079377 Delta-E= -0.000036477808 Rises=F Damp=F DIIS: error= 4.74D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.79611079377 IErMin= 4 ErrMin= 4.74D-04 ErrMax= 4.74D-04 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 3.06D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.74D-03 Coeff-Com: 0.902D-01 0.208D-01 0.388D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.159D+00 0.841D+00 Coeff: 0.897D-01 0.207D-01 0.387D+00 0.503D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=1.29D-03 DE=-3.65D-05 OVMax= 1.92D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 1.00D+00 8.11D-01 9.05D-01 8.52D-01 E= -1705.79612316749 Delta-E= -0.000012373717 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.79612316749 IErMin= 5 ErrMin= 2.07D-04 ErrMax= 2.07D-04 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 1.34D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: 0.319D-01-0.603D-02 0.155D+00 0.325D+00 0.493D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.173D+00 0.827D+00 Coeff: 0.318D-01-0.602D-02 0.155D+00 0.325D+00 0.494D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=7.73D-06 MaxDP=5.40D-04 DE=-1.24D-05 OVMax= 7.98D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.08D-06 CP: 1.00D+00 8.20D-01 8.97D-01 9.13D-01 8.03D-01 E= -1705.79612564978 Delta-E= -0.000002482294 Rises=F Damp=F DIIS: error= 4.91D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.79612564978 IErMin= 6 ErrMin= 4.91D-05 ErrMax= 4.91D-05 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 2.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-02-0.106D-01 0.209D-01 0.765D-01 0.260D+00 0.647D+00 Coeff: 0.542D-02-0.106D-01 0.209D-01 0.765D-01 0.260D+00 0.647D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=1.66D-04 DE=-2.48D-06 OVMax= 1.19D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 8.17D-01 9.02D-01 9.13D-01 8.19D-01 CP: 8.15D-01 E= -1705.79612585367 Delta-E= -0.000000203892 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.79612585367 IErMin= 7 ErrMin= 2.15D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.685D-02 0.166D-02 0.164D-01 0.117D+00 0.385D+00 Coeff-Com: 0.485D+00 Coeff: 0.193D-02-0.685D-02 0.166D-02 0.164D-01 0.117D+00 0.385D+00 Coeff: 0.485D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.61D-07 MaxDP=3.79D-05 DE=-2.04D-07 OVMax= 7.80D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.41D-07 CP: 1.00D+00 8.15D-01 9.06D-01 9.10D-01 8.26D-01 CP: 8.03D-01 8.34D-01 E= -1705.79612589377 Delta-E= -0.000000040091 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1705.79612589377 IErMin= 8 ErrMin= 1.84D-06 ErrMax= 1.84D-06 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03-0.108D-02-0.123D-02-0.253D-02 0.526D-02 0.415D-01 Coeff-Com: 0.109D+00 0.849D+00 Coeff: 0.197D-03-0.108D-02-0.123D-02-0.253D-02 0.526D-02 0.415D-01 Coeff: 0.109D+00 0.849D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=8.67D-06 DE=-4.01D-08 OVMax= 1.07D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 8.15D-01 9.06D-01 9.12D-01 8.31D-01 CP: 8.16D-01 8.27D-01 9.29D-01 E= -1705.79612589622 Delta-E= -0.000000002456 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1705.79612589622 IErMin= 9 ErrMin= 5.57D-07 ErrMax= 5.57D-07 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 2.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-04-0.231D-03-0.601D-03-0.178D-02-0.295D-02 0.240D-02 Coeff-Com: 0.278D-01 0.396D+00 0.580D+00 Coeff: 0.301D-04-0.231D-03-0.601D-03-0.178D-02-0.295D-02 0.240D-02 Coeff: 0.278D-01 0.396D+00 0.580D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=1.44D-06 DE=-2.46D-09 OVMax= 1.88D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.08D-08 CP: 1.00D+00 8.15D-01 9.06D-01 9.13D-01 8.31D-01 CP: 8.16D-01 8.36D-01 9.45D-01 8.86D-01 E= -1705.79612589214 Delta-E= 0.000000004082 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1705.79612589622 IErMin=10 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 3.74D-12 BMatP= 5.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-05 0.179D-04-0.135D-03-0.457D-03-0.203D-02-0.393D-02 Coeff-Com: -0.117D-02 0.691D-01 0.236D+00 0.703D+00 Coeff: -0.899D-05 0.179D-04-0.135D-03-0.457D-03-0.203D-02-0.393D-02 Coeff: -0.117D-02 0.691D-01 0.236D+00 0.703D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=6.49D-07 DE= 4.08D-09 OVMax= 1.53D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 8.15D-01 9.06D-01 9.13D-01 8.31D-01 CP: 8.17D-01 8.39D-01 9.59D-01 8.89D-01 9.69D-01 E= -1705.79612589844 Delta-E= -0.000000006299 Rises=F Damp=F DIIS: error= 4.63D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1705.79612589844 IErMin=11 ErrMin= 4.63D-08 ErrMax= 4.63D-08 EMaxC= 1.00D-01 BMatC= 4.10D-13 BMatP= 3.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-05 0.283D-04-0.618D-05-0.422D-04-0.625D-03-0.204D-02 Coeff-Com: -0.337D-02-0.828D-02 0.399D-01 0.305D+00 0.669D+00 Coeff: -0.783D-05 0.283D-04-0.618D-05-0.422D-04-0.625D-03-0.204D-02 Coeff: -0.337D-02-0.828D-02 0.399D-01 0.305D+00 0.669D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.84D-09 MaxDP=1.77D-07 DE=-6.30D-09 OVMax= 3.00D-07 SCF Done: E(RB+HF-LYP) = -1705.79612590 A.U. after 11 cycles Convg = 0.5835D-08 -V/T = 3.1683 S**2 = 0.0000 KE= 7.867122941017D+02 PE=-1.021835020757D+04 EE= 4.441916062762D+03 Leave Link 502 at Sun Jul 20 21:46:09 2008, MaxMem= 1009254400 cpu: 1851.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 115 NBE= 115 NFC= 0 NFV= 0 NROrb= 284 NOA= 115 NOB= 115 NVA= 169 NVB= 169 **** Warning!!: The largest alpha MO coefficient is 0.11228184D+02 **** Warning!!: The smallest alpha delta epsilon is 0.92792306D-01 Leave Link 801 at Sun Jul 20 21:46:20 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Jul 20 21:46:58 2008, MaxMem= 1009254400 cpu: 109.9 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 21. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jul 20 21:47:10 2008, MaxMem= 1009254400 cpu: 4.9 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 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 Sun Jul 20 22:03:59 2008, MaxMem= 1009254400 cpu: 3978.1 (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= 1009254230 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. 2 vectors were produced by pass 17. 1 vectors were produced by pass 18. 1 vectors were produced by pass 19. 1 vectors were produced by pass 20. 1 vectors were produced by pass 21. Inv2: IOpt= 1 Iter= 1 AM= 7.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 57 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.339933D+03 2 0.101889D+00 0.308719D+03 3 -0.177270D-01 0.124620D-01 0.531394D+03 Isotropic polarizability for W= 0.000000 393.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jul 20 22:28:28 2008, MaxMem= 1009254400 cpu: 5809.0 (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 -- -14.58697 -10.44709 -10.44708 -10.41200 -10.40578 Alpha occ. eigenvalues -- -10.40576 -3.87990 -3.86939 -3.86934 -3.86927 Alpha occ. eigenvalues -- -3.86922 -3.86918 -3.86917 -3.86908 -3.86907 Alpha occ. eigenvalues -- -3.86765 -2.51910 -2.51886 -2.51882 -2.51048 Alpha occ. eigenvalues -- -2.51013 -2.51004 -2.50980 -2.50970 -2.50939 Alpha occ. eigenvalues -- -2.50932 -2.50890 -2.50812 -2.50810 -2.50806 Alpha occ. eigenvalues -- -2.50802 -2.50769 -2.50757 -2.50756 -2.50751 Alpha occ. eigenvalues -- -2.50659 -2.50646 -2.50622 -2.50616 -2.50615 Alpha occ. eigenvalues -- -2.50588 -2.50587 -2.50569 -2.50557 -2.50556 Alpha occ. eigenvalues -- -2.50528 -1.17139 -1.00886 -0.97736 -0.84378 Alpha occ. eigenvalues -- -0.83538 -0.74114 -0.69323 -0.67127 -0.64324 Alpha occ. eigenvalues -- -0.64284 -0.63326 -0.63217 -0.63196 -0.63057 Alpha occ. eigenvalues -- -0.62952 -0.62923 -0.62885 -0.62656 -0.62623 Alpha occ. eigenvalues -- -0.62549 -0.62460 -0.62373 -0.62202 -0.61929 Alpha occ. eigenvalues -- -0.61707 -0.61635 -0.61586 -0.61233 -0.60675 Alpha occ. eigenvalues -- -0.60664 -0.60652 -0.60628 -0.60569 -0.60478 Alpha occ. eigenvalues -- -0.60066 -0.59646 -0.59602 -0.59581 -0.59563 Alpha occ. eigenvalues -- -0.59263 -0.58946 -0.58584 -0.58557 -0.58100 Alpha occ. eigenvalues -- -0.58079 -0.57994 -0.57776 -0.57743 -0.57742 Alpha occ. eigenvalues -- -0.57656 -0.57618 -0.57572 -0.57365 -0.57294 Alpha occ. eigenvalues -- -0.57111 -0.57101 -0.57060 -0.57049 -0.56902 Alpha occ. eigenvalues -- -0.56831 -0.56824 -0.56781 -0.56666 -0.50819 Alpha occ. eigenvalues -- -0.49376 -0.47565 -0.47164 -0.45683 -0.45654 Alpha virt. eigenvalues -- -0.36375 -0.34601 -0.34526 -0.33126 -0.32931 Alpha virt. eigenvalues -- -0.28792 -0.26117 -0.25388 -0.25207 -0.24228 Alpha virt. eigenvalues -- -0.23594 -0.23423 -0.22641 -0.22145 -0.22131 Alpha virt. eigenvalues -- -0.21929 -0.20833 -0.20813 -0.17299 -0.15920 Alpha virt. eigenvalues -- -0.15589 -0.14585 -0.14474 -0.14255 -0.13932 Alpha virt. eigenvalues -- -0.13771 -0.13635 -0.13418 -0.13209 -0.12886 Alpha virt. eigenvalues -- -0.12262 -0.11804 -0.11785 -0.11340 -0.10908 Alpha virt. eigenvalues -- -0.10874 -0.09980 -0.09363 -0.09253 -0.09244 Alpha virt. eigenvalues -- -0.08922 -0.08721 -0.08651 -0.08636 -0.07951 Alpha virt. eigenvalues -- -0.07810 -0.07448 -0.07097 -0.06442 -0.06327 Alpha virt. eigenvalues -- -0.04886 -0.04398 -0.04346 -0.02856 -0.02400 Alpha virt. eigenvalues -- -0.02395 -0.02338 -0.00943 -0.00710 0.00071 Alpha virt. eigenvalues -- 0.00239 0.00856 0.01065 0.01634 0.01975 Alpha virt. eigenvalues -- 0.02223 0.03477 0.04586 0.04607 0.05577 Alpha virt. eigenvalues -- 0.05857 0.06345 0.07433 0.08300 0.08736 Alpha virt. eigenvalues -- 0.08873 0.11511 0.12630 0.17020 0.17649 Alpha virt. eigenvalues -- 0.17772 0.18798 0.19983 0.20987 0.21423 Alpha virt. eigenvalues -- 0.22082 0.23685 0.24406 0.26220 0.27316 Alpha virt. eigenvalues -- 0.28400 0.28814 0.30206 0.30337 0.32386 Alpha virt. eigenvalues -- 0.32568 0.32782 0.33874 0.35526 0.36914 Alpha virt. eigenvalues -- 0.37141 0.38512 0.38783 0.39038 0.39094 Alpha virt. eigenvalues -- 0.39524 0.40039 0.42261 0.42283 0.42964 Alpha virt. eigenvalues -- 0.44665 0.44764 0.44859 0.46209 0.47677 Alpha virt. eigenvalues -- 0.47786 0.49524 0.50396 0.50777 0.51894 Alpha virt. eigenvalues -- 0.51992 0.52094 0.53042 0.60326 0.60395 Alpha virt. eigenvalues -- 0.60429 0.61851 0.62436 0.62902 0.63766 Alpha virt. eigenvalues -- 0.65340 0.67302 0.68561 0.68610 0.69534 Alpha virt. eigenvalues -- 0.69958 0.73365 0.73436 0.75327 0.75535 Alpha virt. eigenvalues -- 0.80985 0.83287 0.83767 0.85299 0.86248 Alpha virt. eigenvalues -- 0.86515 0.87635 0.88509 0.90497 0.92870 Alpha virt. eigenvalues -- 0.93636 0.97084 0.97140 0.97875 1.04053 Alpha virt. eigenvalues -- 1.04471 1.22039 1.28695 1.28947 1.30384 Alpha virt. eigenvalues -- 1.31473 1.50525 1.62521 1.63309 2.51239 Alpha virt. eigenvalues -- 2.67325 2.71262 3.14372 4.88672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.510433 -0.011667 0.006412 0.006411 0.006284 0.055236 2 Ag -0.011667 18.676125 0.070390 0.070387 0.073448 0.005371 3 Ag 0.006412 0.070390 18.508610 -0.016044 0.047251 0.073058 4 Ag 0.006411 0.070387 -0.016044 18.508605 0.047280 -0.009007 5 Ag 0.006284 0.073448 0.047251 0.047280 18.515227 0.077221 6 Ag 0.055236 0.005371 0.073058 -0.009007 0.077221 18.537545 7 Ag 0.055145 0.005383 -0.009009 0.073031 0.077188 0.046843 8 Ag 0.055238 0.005370 -0.009007 0.073058 -0.009143 -0.017448 9 Ag 0.055145 0.005383 0.073033 -0.009008 -0.009138 0.055635 10 Ag 0.006284 0.073450 0.047281 0.047251 -0.016280 -0.009143 11 N 0.151807 -0.000012 0.000388 0.000388 -0.000117 -0.000321 12 C -0.010938 0.000000 -0.000093 -0.000329 0.000083 -0.002429 13 C -0.010938 0.000000 -0.000329 -0.000093 0.000082 0.002946 14 C -0.001422 0.000000 0.000003 0.000055 -0.000007 -0.000235 15 H 0.011227 0.000002 -0.000045 -0.000281 0.000022 0.001590 16 C -0.001422 0.000000 0.000055 0.000003 -0.000006 0.000775 17 H 0.011227 0.000002 -0.000281 -0.000045 0.000018 -0.003704 18 C -0.004911 0.000000 -0.000005 -0.000005 0.000002 0.000169 19 H 0.001561 0.000000 0.000000 -0.000009 -0.000001 0.000113 20 H 0.001561 0.000000 -0.000009 0.000000 -0.000001 -0.000271 21 H 0.000385 0.000000 0.000001 0.000001 0.000000 -0.000025 7 8 9 10 11 12 1 Ag 0.055145 0.055238 0.055145 0.006284 0.151807 -0.010938 2 Ag 0.005383 0.005370 0.005383 0.073450 -0.000012 0.000000 3 Ag -0.009009 -0.009007 0.073033 0.047281 0.000388 -0.000093 4 Ag 0.073031 0.073058 -0.009008 0.047251 0.000388 -0.000329 5 Ag 0.077188 -0.009143 -0.009138 -0.016280 -0.000117 0.000083 6 Ag 0.046843 -0.017448 0.055635 -0.009143 -0.000321 -0.002429 7 Ag 18.537469 0.055638 -0.017522 -0.009138 -0.000346 0.002992 8 Ag 0.055638 18.537541 0.046843 0.077221 -0.000321 0.002946 9 Ag -0.017522 0.046843 18.537470 0.077187 -0.000345 -0.002437 10 Ag -0.009138 0.077221 0.077187 18.515225 -0.000117 0.000082 11 N -0.000346 -0.000321 -0.000345 -0.000117 6.514195 0.395452 12 C 0.002992 0.002946 -0.002437 0.000082 0.395452 5.193008 13 C -0.002437 -0.002429 0.002992 0.000083 0.395453 -0.149585 14 C 0.000769 0.000775 -0.000237 -0.000006 -0.045758 0.484600 15 H -0.003675 -0.003704 0.001595 0.000018 -0.029256 0.327899 16 C -0.000237 -0.000235 0.000769 -0.000007 -0.045758 -0.024891 17 H 0.001594 0.001590 -0.003675 0.000022 -0.029256 0.002282 18 C 0.000171 0.000169 0.000171 0.000002 -0.030307 -0.065089 19 H -0.000272 -0.000270 0.000114 -0.000001 0.003182 -0.022702 20 H 0.000114 0.000113 -0.000272 -0.000001 0.003182 0.000553 21 H -0.000025 -0.000025 -0.000025 0.000000 -0.000134 0.004248 13 14 15 16 17 18 1 Ag -0.010938 -0.001422 0.011227 -0.001422 0.011227 -0.004911 2 Ag 0.000000 0.000000 0.000002 0.000000 0.000002 0.000000 3 Ag -0.000329 0.000003 -0.000045 0.000055 -0.000281 -0.000005 4 Ag -0.000093 0.000055 -0.000281 0.000003 -0.000045 -0.000005 5 Ag 0.000082 -0.000007 0.000022 -0.000006 0.000018 0.000002 6 Ag 0.002946 -0.000235 0.001590 0.000775 -0.003704 0.000169 7 Ag -0.002437 0.000769 -0.003675 -0.000237 0.001594 0.000171 8 Ag -0.002429 0.000775 -0.003704 -0.000235 0.001590 0.000169 9 Ag 0.002992 -0.000237 0.001595 0.000769 -0.003675 0.000171 10 Ag 0.000083 -0.000006 0.000018 -0.000007 0.000022 0.000002 11 N 0.395453 -0.045758 -0.029256 -0.045758 -0.029256 -0.030307 12 C -0.149585 0.484600 0.327899 -0.024891 0.002282 -0.065089 13 C 5.193008 -0.024891 0.002282 0.484600 0.327898 -0.065089 14 C -0.024891 4.997495 -0.029987 -0.047233 -0.000306 0.514085 15 H 0.002282 -0.029987 0.479500 -0.000306 -0.000148 0.005220 16 C 0.484600 -0.047233 -0.000306 4.997493 -0.029986 0.514085 17 H 0.327898 -0.000306 -0.000148 -0.029986 0.479502 0.005220 18 C -0.065089 0.514085 0.005220 0.514085 0.005220 4.959035 19 H 0.000553 0.327195 -0.000050 0.003798 0.000002 -0.016594 20 H -0.022703 0.003798 0.000002 0.327195 -0.000050 -0.016594 21 H 0.004248 -0.025140 -0.000055 -0.025140 -0.000055 0.334675 19 20 21 1 Ag 0.001561 0.001561 0.000385 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000009 0.000001 4 Ag -0.000009 0.000000 0.000001 5 Ag -0.000001 -0.000001 0.000000 6 Ag 0.000113 -0.000271 -0.000025 7 Ag -0.000272 0.000114 -0.000025 8 Ag -0.000270 0.000113 -0.000025 9 Ag 0.000114 -0.000272 -0.000025 10 Ag -0.000001 -0.000001 0.000000 11 N 0.003182 0.003182 -0.000134 12 C -0.022702 0.000553 0.004248 13 C 0.000553 -0.022703 0.004248 14 C 0.327195 0.003798 -0.025140 15 H -0.000050 0.000002 -0.000055 16 C 0.003798 0.327195 -0.025140 17 H 0.000002 -0.000050 -0.000055 18 C -0.016594 -0.016594 0.334675 19 H 0.429934 -0.000076 -0.002081 20 H -0.000076 0.429936 -0.002081 21 H -0.002081 -0.002081 0.419913 Mulliken atomic charges: 1 1 Ag 0.106941 2 Ag 0.026370 3 Ag 0.208341 4 Ag 0.208352 5 Ag 0.190589 6 Ag 0.186079 7 Ag 0.186324 8 Ag 0.186081 9 Ag 0.186325 10 Ag 0.190589 11 N -0.281999 12 C -0.135651 13 C -0.135652 14 C -0.153552 15 H 0.238149 16 C -0.153551 17 H 0.238148 18 C -0.134409 19 H 0.275606 20 H 0.275605 21 H 0.291316 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.106941 2 Ag 0.026370 3 Ag 0.208341 4 Ag 0.208352 5 Ag 0.190589 6 Ag 0.186079 7 Ag 0.186324 8 Ag 0.186081 9 Ag 0.186325 10 Ag 0.190589 11 N -0.281999 12 C 0.102498 13 C 0.102496 14 C 0.122055 15 H 0.000000 16 C 0.122054 17 H 0.000000 18 C 0.156907 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 Ag 0.555919 2 Ag 0.254814 3 Ag 0.151773 4 Ag 0.151776 5 Ag 0.149664 6 Ag 0.132037 7 Ag 0.131906 8 Ag 0.132040 9 Ag 0.131905 10 Ag 0.149666 11 N -0.428372 12 C 0.069890 13 C 0.069889 14 C -0.116408 15 H 0.077826 16 C -0.116408 17 H 0.077825 18 C 0.144798 19 H 0.086070 20 H 0.086069 21 H 0.107320 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.555919 2 Ag 0.254814 3 Ag 0.151773 4 Ag 0.151776 5 Ag 0.149664 6 Ag 0.132037 7 Ag 0.131906 8 Ag 0.132040 9 Ag 0.131905 10 Ag 0.149666 11 N -0.428372 12 C 0.147716 13 C 0.147714 14 C -0.030338 15 H 0.000000 16 C -0.030339 17 H 0.000000 18 C 0.252118 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 15115.2816 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= -0.0005 Z= 17.9033 Tot= 17.9033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.4687 YY= -200.7609 ZZ= -29.8763 XY= 0.0391 XZ= -0.0151 YZ= 0.0072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7668 YY= -61.0589 ZZ= 109.8257 XY= 0.0391 XZ= -0.0151 YZ= 0.0072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1315 YYY= 0.0219 ZZZ= -971.3699 XYY= 0.0390 XXY= 0.0025 XXZ= -482.6237 XZZ= 0.0004 YZZ= -0.0044 YYZ= -435.3097 XYZ= -0.1769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2230.2386 YYYY= -2051.6616 ZZZZ=-13043.9514 XXXY= -0.1113 XXXZ= 0.7003 YYYX= -0.4104 YYYZ= -0.2586 ZZZX= 0.3123 ZZZY= -0.0187 XXYY= -728.4257 XXZZ= -3251.4057 YYZZ= -3393.9417 XXYZ= -0.0663 YYXZ= 0.2491 ZZXY= 0.5206 N-N= 3.283925724810D+03 E-N=-1.021835021233D+04 KE= 7.867122941017D+02 Exact polarizability: 339.933 0.102 308.719 -0.018 0.012 531.394 Approx polarizability: 866.941 0.242 790.987 -0.027 0.0191174.743 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 22:28:39 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-6.90904173D-04-1.77239780D-04 7.04368218D+00 Polarizability= 3.39933078D+02 1.01888689D-01 3.08719396D+02 -1.77270093D-02 1.24619946D-02 5.31394360D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000308 -0.000000035 -0.002808982 2 47 0.000000456 0.000000275 -0.001218260 3 47 -0.000379137 -0.000000891 -0.000175249 4 47 0.000378632 0.000000759 -0.000175751 5 47 -0.000000632 0.000356902 -0.000157448 6 47 0.000255549 -0.000265964 -0.000056460 7 47 -0.000256747 -0.000267373 -0.000057113 8 47 -0.000255058 0.000266088 -0.000056466 9 47 0.000256519 0.000267411 -0.000057384 10 47 0.000000622 -0.000357119 -0.000156964 11 7 0.000001408 -0.000000383 0.002006785 12 6 -0.001138042 -0.000003613 -0.000429854 13 6 0.001136391 0.000004063 -0.000428551 14 6 -0.000159595 -0.000000804 0.000633777 15 1 -0.000114816 -0.000000170 -0.000165357 16 6 0.000160594 0.000000013 0.000634903 17 1 0.000115089 -0.000000072 -0.000165486 18 6 -0.000001072 0.000000751 -0.000678976 19 1 0.000027477 0.000001005 -0.000110228 20 1 -0.000027833 -0.000000006 -0.000110848 21 1 0.000000502 -0.000000837 -0.000045540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002808982 RMS 0.000549105 Leave Link 716 at Sun Jul 20 22:28:50 2008, MaxMem= 1009254400 cpu: 0.4 (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 Sun Jul 20 22:29:02 2008, MaxMem= 1009254400 cpu: 1.2 (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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.1160683689 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 22:29:13 2008, MaxMem= 1009254400 cpu: 0.1 (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= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 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= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 22:29:40 2008, MaxMem= 1009254400 cpu: 64.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3280.3064119276 hartrees. Leave Link 303 at Sun Jul 20 22:29:51 2008, MaxMem= 1009254400 cpu: 0.4 (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 Sun Jul 20 22:30:02 2008, MaxMem= 1009254400 cpu: 1.8 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot=1009254400 MDV=1008738734 LenX=1008738734 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1705.82556227739 DIIS: error= 1.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.82556227739 IErMin= 1 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.83D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.094 Goal= None Shift= 0.000 GapD= 0.094 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.71D-04 MaxDP=1.53D-02 OVMax= 5.70D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.85D-04 CP: 1.00D+00 E= -1705.82562567379 Delta-E= -0.000063396405 Rises=F Damp=T DIIS: error= 7.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.82562567379 IErMin= 2 ErrMin= 7.91D-04 ErrMax= 7.91D-04 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 1.83D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.91D-03 Coeff-Com: 0.483D+00 0.517D+00 Coeff-En: 0.467D+00 0.533D+00 Coeff: 0.483D+00 0.517D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=4.39D-03 DE=-6.34D-05 OVMax= 2.96D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.60D-04 CP: 1.00D+00 9.48D-01 E= -1705.82643329687 Delta-E= -0.000807623075 Rises=F Damp=F DIIS: error= 6.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.82643329687 IErMin= 3 ErrMin= 6.73D-04 ErrMax= 6.73D-04 EMaxC= 1.00D-01 BMatC= 3.03D-05 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.73D-03 Coeff-Com: 0.214D+00 0.163D+00 0.624D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.212D+00 0.161D+00 0.626D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.93D-05 MaxDP=1.77D-03 DE=-8.08D-04 OVMax= 3.41D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.17D-05 CP: 1.00D+00 8.46D-01 8.86D-01 E= -1705.82646785068 Delta-E= -0.000034553811 Rises=F Damp=F DIIS: error= 4.78D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.82646785068 IErMin= 4 ErrMin= 4.78D-04 ErrMax= 4.78D-04 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 3.03D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.78D-03 Coeff-Com: 0.887D-01 0.237D-01 0.393D+00 0.495D+00 Coeff-En: 0.000D+00 0.000D+00 0.182D+00 0.818D+00 Coeff: 0.883D-01 0.236D-01 0.392D+00 0.496D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=1.31D-03 DE=-3.46D-05 OVMax= 1.92D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 1.00D+00 8.21D-01 9.05D-01 8.44D-01 E= -1705.82648105295 Delta-E= -0.000013202271 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.82648105295 IErMin= 5 ErrMin= 1.95D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 2.14D-06 BMatP= 1.40D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: 0.293D-01-0.466D-02 0.152D+00 0.312D+00 0.512D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.149D+00 0.851D+00 Coeff: 0.292D-01-0.465D-02 0.152D+00 0.312D+00 0.512D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=7.44D-06 MaxDP=5.19D-04 DE=-1.32D-05 OVMax= 7.28D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.82D-06 CP: 1.00D+00 8.30D-01 8.94D-01 9.03D-01 8.29D-01 E= -1705.82648325720 Delta-E= -0.000002204250 Rises=F Damp=F DIIS: error= 4.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.82648325720 IErMin= 6 ErrMin= 4.87D-05 ErrMax= 4.87D-05 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 2.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D-02-0.979D-02 0.204D-01 0.710D-01 0.267D+00 0.647D+00 Coeff: 0.478D-02-0.979D-02 0.204D-01 0.710D-01 0.267D+00 0.647D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.60D-04 DE=-2.20D-06 OVMax= 1.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 8.27D-01 9.00D-01 9.02D-01 8.41D-01 CP: 8.10D-01 E= -1705.82648346169 Delta-E= -0.000000204494 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.82648346169 IErMin= 7 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-02-0.633D-02 0.190D-02 0.154D-01 0.120D+00 0.379D+00 Coeff-Com: 0.488D+00 Coeff: 0.170D-02-0.633D-02 0.190D-02 0.154D-01 0.120D+00 0.379D+00 Coeff: 0.488D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=8.98D-07 MaxDP=3.45D-05 DE=-2.04D-07 OVMax= 7.19D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.18D-07 CP: 1.00D+00 8.25D-01 9.03D-01 8.99D-01 8.48D-01 CP: 8.00D-01 8.34D-01 E= -1705.82648349435 Delta-E= -0.000000032656 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1705.82648349435 IErMin= 8 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.101D-02-0.116D-02-0.219D-02 0.605D-02 0.416D-01 Coeff-Com: 0.118D+00 0.838D+00 Coeff: 0.172D-03-0.101D-02-0.116D-02-0.219D-02 0.605D-02 0.416D-01 Coeff: 0.118D+00 0.838D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=7.33D-06 DE=-3.27D-08 OVMax= 1.04D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 8.25D-01 9.03D-01 9.01D-01 8.52D-01 CP: 8.12D-01 8.29D-01 9.21D-01 E= -1705.82648349326 Delta-E= 0.000000001091 Rises=F Damp=F DIIS: error= 5.31D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1705.82648349435 IErMin= 9 ErrMin= 5.31D-07 ErrMax= 5.31D-07 EMaxC= 1.00D-01 BMatC= 4.73D-11 BMatP= 2.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-04-0.202D-03-0.547D-03-0.159D-02-0.311D-02 0.142D-02 Coeff-Com: 0.292D-01 0.387D+00 0.588D+00 Coeff: 0.298D-04-0.202D-03-0.547D-03-0.159D-02-0.311D-02 0.142D-02 Coeff: 0.292D-01 0.387D+00 0.588D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=1.51D-06 DE= 1.09D-09 OVMax= 1.92D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.77D-08 CP: 1.00D+00 8.25D-01 9.03D-01 9.01D-01 8.52D-01 CP: 8.12D-01 8.37D-01 9.35D-01 8.66D-01 E= -1705.82648349657 Delta-E= -0.000000003311 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1705.82648349657 IErMin=10 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 4.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-05 0.378D-05-0.145D-03-0.452D-03-0.211D-02-0.356D-02 Coeff-Com: -0.231D-03 0.786D-01 0.254D+00 0.674D+00 Coeff: -0.528D-05 0.378D-05-0.145D-03-0.452D-03-0.211D-02-0.356D-02 Coeff: -0.231D-03 0.786D-01 0.254D+00 0.674D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=8.20D-07 DE=-3.31D-09 OVMax= 1.48D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 8.25D-01 9.03D-01 9.01D-01 8.52D-01 CP: 8.13D-01 8.40D-01 9.50D-01 8.52D-01 9.67D-01 E= -1705.82648349176 Delta-E= 0.000000004802 Rises=F Damp=F DIIS: error= 3.13D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1705.82648349657 IErMin=11 ErrMin= 3.13D-08 ErrMax= 3.13D-08 EMaxC= 1.00D-01 BMatC= 3.90D-13 BMatP= 3.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-05 0.215D-04-0.333D-05-0.301D-04-0.626D-03-0.181D-02 Coeff-Com: -0.339D-02-0.757D-02 0.363D-01 0.290D+00 0.687D+00 Coeff: -0.476D-05 0.215D-04-0.333D-05-0.301D-04-0.626D-03-0.181D-02 Coeff: -0.339D-02-0.757D-02 0.363D-01 0.290D+00 0.687D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=6.78D-09 MaxDP=2.62D-07 DE= 4.80D-09 OVMax= 3.17D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 4.08D-09 CP: 1.00D+00 8.25D-01 9.03D-01 9.01D-01 8.52D-01 CP: 8.13D-01 8.41D-01 9.50D-01 8.79D-01 9.97D-01 CP: 7.88D-01 E= -1705.82648348501 Delta-E= 0.000000006753 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1705.82648349657 IErMin=12 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 5.75D-14 BMatP= 3.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.872D-06 0.926D-05 0.144D-04 0.265D-04-0.111D-03-0.551D-03 Coeff-Com: -0.172D-02-0.102D-01-0.257D-02 0.935D-01 0.352D+00 0.570D+00 Coeff: -0.872D-06 0.926D-05 0.144D-04 0.265D-04-0.111D-03-0.551D-03 Coeff: -0.172D-02-0.102D-01-0.257D-02 0.935D-01 0.352D+00 0.570D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.83D-09 MaxDP=5.18D-08 DE= 6.75D-09 OVMax= 1.40D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 1.47D-09 CP: 1.00D+00 8.25D-01 9.03D-01 9.01D-01 8.52D-01 CP: 8.13D-01 8.40D-01 9.50D-01 8.82D-01 1.01D+00 CP: 8.10D-01 8.47D-01 E= -1705.82648348944 Delta-E= -0.000000004427 Rises=F Damp=F DIIS: error= 4.39D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -1705.82648349657 IErMin=13 ErrMin= 4.39D-09 ErrMax= 4.39D-09 EMaxC= 1.00D-01 BMatC= 5.13D-15 BMatP= 5.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-06 0.207D-05 0.545D-05 0.814D-05 0.842D-05-0.633D-04 Coeff-Com: -0.401D-03-0.301D-02-0.455D-02 0.718D-02 0.777D-01 0.254D+00 Coeff-Com: 0.670D+00 Coeff: -0.156D-06 0.207D-05 0.545D-05 0.814D-05 0.842D-05-0.633D-04 Coeff: -0.401D-03-0.301D-02-0.455D-02 0.718D-02 0.777D-01 0.254D+00 Coeff: 0.670D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=8.80D-10 MaxDP=2.67D-08 DE=-4.43D-09 OVMax= 8.49D-08 SCF Done: E(RB+HF-LYP) = -1705.82648349 A.U. after 13 cycles Convg = 0.8800D-09 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867501626285D+02 PE=-1.021476706134D+04 EE= 4.441884003298D+03 Leave Link 502 at Sun Jul 20 22:39:03 2008, MaxMem= 1009254400 cpu: 2106.6 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 115 NBE= 115 NFC= 0 NFV= 0 NROrb= 284 NOA= 115 NOB= 115 NVA= 169 NVB= 169 **** Warning!!: The largest alpha MO coefficient is 0.11207168D+02 **** Warning!!: The smallest alpha delta epsilon is 0.93553810D-01 Leave Link 801 at Sun Jul 20 22:39:14 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Jul 20 22:39:53 2008, MaxMem= 1009254400 cpu: 109.6 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 21. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jul 20 22:40:05 2008, MaxMem= 1009254400 cpu: 5.2 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 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 Sun Jul 20 22:56:52 2008, MaxMem= 1009254400 cpu: 3974.0 (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= 1009254230 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. 2 vectors were produced by pass 17. 1 vectors were produced by pass 18. 1 vectors were produced by pass 19. 1 vectors were produced by pass 20. Inv2: IOpt= 1 Iter= 1 AM= 5.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 56 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.339194D+03 2 0.101918D+00 0.307867D+03 3 -0.158908D-01 0.113431D-01 0.510513D+03 Isotropic polarizability for W= 0.000000 385.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jul 20 23:21:05 2008, MaxMem= 1009254400 cpu: 5741.3 (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 -- -14.59248 -10.45777 -10.45775 -10.42871 -10.42079 Alpha occ. eigenvalues -- -10.42077 -3.85561 -3.85190 -3.84754 -3.84747 Alpha occ. eigenvalues -- -3.84747 -3.84739 -3.84670 -3.84669 -3.84651 Alpha occ. eigenvalues -- -3.84650 -2.49481 -2.49480 -2.49475 -2.49112 Alpha occ. eigenvalues -- -2.49038 -2.49026 -2.48806 -2.48792 -2.48784 Alpha occ. eigenvalues -- -2.48771 -2.48761 -2.48713 -2.48707 -2.48639 Alpha occ. eigenvalues -- -2.48590 -2.48585 -2.48584 -2.48573 -2.48546 Alpha occ. eigenvalues -- -2.48540 -2.48529 -2.48523 -2.48434 -2.48413 Alpha occ. eigenvalues -- -2.48412 -2.48389 -2.48372 -2.48351 -2.48340 Alpha occ. eigenvalues -- -2.48309 -1.18034 -1.02338 -0.98932 -0.85595 Alpha occ. eigenvalues -- -0.84938 -0.75298 -0.70580 -0.68601 -0.65531 Alpha occ. eigenvalues -- -0.64502 -0.62955 -0.61120 -0.60906 -0.60882 Alpha occ. eigenvalues -- -0.60838 -0.60751 -0.60679 -0.60509 -0.60481 Alpha occ. eigenvalues -- -0.60424 -0.60334 -0.60249 -0.60151 -0.60084 Alpha occ. eigenvalues -- -0.60021 -0.59507 -0.59445 -0.59295 -0.58734 Alpha occ. eigenvalues -- -0.58543 -0.58493 -0.58459 -0.58427 -0.58418 Alpha occ. eigenvalues -- -0.58408 -0.57939 -0.57840 -0.57396 -0.57380 Alpha occ. eigenvalues -- -0.57370 -0.57315 -0.57225 -0.56800 -0.56405 Alpha occ. eigenvalues -- -0.56396 -0.55895 -0.55806 -0.55525 -0.55511 Alpha occ. eigenvalues -- -0.55504 -0.55497 -0.55456 -0.55438 -0.55161 Alpha occ. eigenvalues -- -0.55135 -0.54947 -0.54917 -0.54858 -0.54843 Alpha occ. eigenvalues -- -0.54832 -0.54797 -0.54567 -0.54451 -0.50679 Alpha occ. eigenvalues -- -0.50554 -0.48466 -0.45556 -0.43470 -0.43448 Alpha virt. eigenvalues -- -0.34092 -0.32413 -0.32341 -0.30834 -0.30768 Alpha virt. eigenvalues -- -0.26428 -0.25881 -0.23551 -0.23392 -0.23089 Alpha virt. eigenvalues -- -0.22766 -0.21273 -0.21218 -0.20360 -0.19900 Alpha virt. eigenvalues -- -0.19887 -0.18606 -0.18584 -0.16510 -0.14541 Alpha virt. eigenvalues -- -0.13667 -0.12984 -0.12808 -0.12308 -0.11994 Alpha virt. eigenvalues -- -0.11484 -0.10940 -0.10940 -0.10802 -0.10089 Alpha virt. eigenvalues -- -0.09916 -0.09640 -0.09540 -0.09330 -0.09253 Alpha virt. eigenvalues -- -0.09124 -0.08108 -0.07480 -0.07439 -0.07373 Alpha virt. eigenvalues -- -0.06881 -0.06442 -0.06119 -0.06026 -0.05677 Alpha virt. eigenvalues -- -0.05493 -0.05441 -0.05115 -0.04755 -0.04027 Alpha virt. eigenvalues -- -0.03928 -0.03749 -0.02932 -0.02162 -0.02054 Alpha virt. eigenvalues -- -0.00646 -0.00306 -0.00003 0.00943 0.01197 Alpha virt. eigenvalues -- 0.01636 0.02392 0.02517 0.03060 0.03981 Alpha virt. eigenvalues -- 0.04516 0.04595 0.05322 0.06789 0.06857 Alpha virt. eigenvalues -- 0.07340 0.07635 0.08082 0.08855 0.09810 Alpha virt. eigenvalues -- 0.10198 0.11091 0.11107 0.15412 0.16492 Alpha virt. eigenvalues -- 0.17242 0.19013 0.19865 0.20166 0.20349 Alpha virt. eigenvalues -- 0.21186 0.22469 0.23378 0.25384 0.25817 Alpha virt. eigenvalues -- 0.28975 0.30829 0.31155 0.31776 0.34135 Alpha virt. eigenvalues -- 0.34864 0.34870 0.35269 0.36634 0.38153 Alpha virt. eigenvalues -- 0.38250 0.38988 0.39337 0.40783 0.41058 Alpha virt. eigenvalues -- 0.41695 0.41724 0.43963 0.44587 0.44658 Alpha virt. eigenvalues -- 0.44870 0.45280 0.46036 0.46879 0.49404 Alpha virt. eigenvalues -- 0.50005 0.50034 0.50934 0.51324 0.52568 Alpha virt. eigenvalues -- 0.52861 0.53066 0.55161 0.60925 0.61696 Alpha virt. eigenvalues -- 0.62442 0.64110 0.64823 0.64933 0.64935 Alpha virt. eigenvalues -- 0.67463 0.69513 0.70081 0.70235 0.71337 Alpha virt. eigenvalues -- 0.71562 0.75593 0.75666 0.77566 0.77794 Alpha virt. eigenvalues -- 0.82966 0.85296 0.85912 0.86585 0.87524 Alpha virt. eigenvalues -- 0.88525 0.88664 0.89476 0.89865 0.92163 Alpha virt. eigenvalues -- 0.92631 0.95961 0.96358 0.99358 1.02520 Alpha virt. eigenvalues -- 1.03594 1.20602 1.29302 1.30600 1.31658 Alpha virt. eigenvalues -- 1.34254 1.50007 1.64859 1.65649 2.53379 Alpha virt. eigenvalues -- 2.69555 2.73455 3.16955 4.89088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.524586 -0.012145 0.006150 0.006148 0.006665 0.059092 2 Ag -0.012145 18.627195 0.069562 0.069559 0.072765 0.005431 3 Ag 0.006150 0.069562 18.494684 -0.016216 0.046860 0.073419 4 Ag 0.006148 0.069559 -0.016216 18.494685 0.046891 -0.008891 5 Ag 0.006665 0.072765 0.046860 0.046891 18.501654 0.077716 6 Ag 0.059092 0.005431 0.073419 -0.008891 0.077716 18.546615 7 Ag 0.059012 0.005441 -0.008892 0.073394 0.077686 0.046878 8 Ag 0.059094 0.005430 -0.008891 0.073419 -0.009159 -0.019256 9 Ag 0.059011 0.005442 0.073395 -0.008892 -0.009156 0.055183 10 Ag 0.006665 0.072766 0.046892 0.046860 -0.016162 -0.009159 11 N 0.131957 -0.000004 0.000357 0.000356 -0.000204 0.000468 12 C -0.008630 -0.000001 -0.000072 -0.000305 0.000082 -0.002425 13 C -0.008631 -0.000001 -0.000305 -0.000072 0.000081 0.002526 14 C -0.001147 0.000000 0.000003 0.000057 -0.000010 -0.000281 15 H 0.010722 0.000002 -0.000042 -0.000246 0.000025 0.001354 16 C -0.001147 0.000000 0.000057 0.000003 -0.000010 0.000868 17 H 0.010722 0.000002 -0.000247 -0.000042 0.000021 -0.003429 18 C -0.004708 0.000000 -0.000004 -0.000004 0.000002 0.000147 19 H 0.001830 0.000000 0.000000 -0.000010 -0.000001 0.000127 20 H 0.001830 0.000000 -0.000010 0.000000 -0.000001 -0.000338 21 H 0.000458 0.000000 0.000001 0.000001 0.000000 -0.000024 7 8 9 10 11 12 1 Ag 0.059012 0.059094 0.059011 0.006665 0.131957 -0.008630 2 Ag 0.005441 0.005430 0.005442 0.072766 -0.000004 -0.000001 3 Ag -0.008892 -0.008891 0.073395 0.046892 0.000357 -0.000072 4 Ag 0.073394 0.073419 -0.008892 0.046860 0.000356 -0.000305 5 Ag 0.077686 -0.009159 -0.009156 -0.016162 -0.000204 0.000082 6 Ag 0.046878 -0.019256 0.055183 -0.009159 0.000468 -0.002425 7 Ag 18.546550 0.055186 -0.019332 -0.009156 0.000439 0.002571 8 Ag 0.055186 18.546616 0.046878 0.077716 0.000469 0.002526 9 Ag -0.019332 0.046878 18.546549 0.077685 0.000439 -0.002433 10 Ag -0.009156 0.077716 0.077685 18.501654 -0.000204 0.000081 11 N 0.000439 0.000469 0.000439 -0.000204 6.499947 0.405481 12 C 0.002571 0.002526 -0.002433 0.000081 0.405481 5.188881 13 C -0.002433 -0.002425 0.002571 0.000082 0.405482 -0.155258 14 C 0.000862 0.000868 -0.000284 -0.000010 -0.047237 0.480460 15 H -0.003403 -0.003430 0.001359 0.000021 -0.027737 0.330325 16 C -0.000284 -0.000281 0.000862 -0.000010 -0.047237 -0.023232 17 H 0.001359 0.001354 -0.003403 0.000025 -0.027737 0.003081 18 C 0.000149 0.000147 0.000149 0.000002 -0.030812 -0.066102 19 H -0.000340 -0.000338 0.000128 -0.000001 0.003247 -0.021126 20 H 0.000128 0.000127 -0.000340 -0.000001 0.003247 0.000521 21 H -0.000024 -0.000024 -0.000024 0.000000 -0.000150 0.004276 13 14 15 16 17 18 1 Ag -0.008631 -0.001147 0.010722 -0.001147 0.010722 -0.004708 2 Ag -0.000001 0.000000 0.000002 0.000000 0.000002 0.000000 3 Ag -0.000305 0.000003 -0.000042 0.000057 -0.000247 -0.000004 4 Ag -0.000072 0.000057 -0.000246 0.000003 -0.000042 -0.000004 5 Ag 0.000081 -0.000010 0.000025 -0.000010 0.000021 0.000002 6 Ag 0.002526 -0.000281 0.001354 0.000868 -0.003429 0.000147 7 Ag -0.002433 0.000862 -0.003403 -0.000284 0.001359 0.000149 8 Ag -0.002425 0.000868 -0.003430 -0.000281 0.001354 0.000147 9 Ag 0.002571 -0.000284 0.001359 0.000862 -0.003403 0.000149 10 Ag 0.000082 -0.000010 0.000021 -0.000010 0.000025 0.000002 11 N 0.405482 -0.047237 -0.027737 -0.047237 -0.027737 -0.030812 12 C -0.155258 0.480460 0.330325 -0.023232 0.003081 -0.066102 13 C 5.188881 -0.023232 0.003081 0.480461 0.330325 -0.066101 14 C -0.023232 5.014748 -0.033494 -0.050344 -0.000450 0.516721 15 H 0.003081 -0.033494 0.471404 -0.000450 -0.000132 0.005144 16 C 0.480461 -0.050344 -0.000450 5.014744 -0.033493 0.516721 17 H 0.330325 -0.000450 -0.000132 -0.033493 0.471403 0.005144 18 C -0.066101 0.516721 0.005144 0.516721 0.005144 4.970101 19 H 0.000521 0.325704 0.000183 0.003863 0.000002 -0.017831 20 H -0.021126 0.003863 0.000002 0.325705 0.000183 -0.017831 21 H 0.004276 -0.025254 -0.000058 -0.025254 -0.000058 0.332423 19 20 21 1 Ag 0.001830 0.001830 0.000458 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000010 0.000001 4 Ag -0.000010 0.000000 0.000001 5 Ag -0.000001 -0.000001 0.000000 6 Ag 0.000127 -0.000338 -0.000024 7 Ag -0.000340 0.000128 -0.000024 8 Ag -0.000338 0.000127 -0.000024 9 Ag 0.000128 -0.000340 -0.000024 10 Ag -0.000001 -0.000001 0.000000 11 N 0.003247 0.003247 -0.000150 12 C -0.021126 0.000521 0.004276 13 C 0.000521 -0.021126 0.004276 14 C 0.325704 0.003863 -0.025254 15 H 0.000183 0.000002 -0.000058 16 C 0.003863 0.325705 -0.025254 17 H 0.000002 0.000183 -0.000058 18 C -0.017831 -0.017831 0.332423 19 H 0.441186 -0.000079 -0.001946 20 H -0.000079 0.441184 -0.001946 21 H -0.001946 -0.001946 0.441850 Mulliken atomic charges: 1 1 Ag 0.092467 2 Ag 0.078556 3 Ag 0.223300 4 Ag 0.223305 5 Ag 0.204256 6 Ag 0.173980 7 Ag 0.174211 8 Ag 0.173976 9 Ag 0.174214 10 Ag 0.204253 11 N -0.270566 12 C -0.138700 13 C -0.138700 14 C -0.161542 15 H 0.245371 16 C -0.161540 17 H 0.245372 18 C -0.143458 19 H 0.264883 20 H 0.264884 21 H 0.271481 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.092467 2 Ag 0.078556 3 Ag 0.223300 4 Ag 0.223305 5 Ag 0.204256 6 Ag 0.173980 7 Ag 0.174211 8 Ag 0.173976 9 Ag 0.174214 10 Ag 0.204253 11 N -0.270566 12 C 0.106671 13 C 0.106671 14 C 0.103341 15 H 0.000000 16 C 0.103344 17 H 0.000000 18 C 0.128023 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 Ag 0.545142 2 Ag 0.325978 3 Ag 0.169808 4 Ag 0.169804 5 Ag 0.168131 6 Ag 0.110092 7 Ag 0.109963 8 Ag 0.110089 9 Ag 0.109963 10 Ag 0.168130 11 N -0.461378 12 C 0.095589 13 C 0.095588 14 C -0.121199 15 H 0.080824 16 C -0.121198 17 H 0.080825 18 C 0.128616 19 H 0.076133 20 H 0.076134 21 H 0.082968 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.545142 2 Ag 0.325978 3 Ag 0.169808 4 Ag 0.169804 5 Ag 0.168131 6 Ag 0.110092 7 Ag 0.109963 8 Ag 0.110089 9 Ag 0.109963 10 Ag 0.168130 11 N -0.461378 12 C 0.176412 13 C 0.176413 14 C -0.045066 15 H 0.000000 16 C -0.045063 17 H 0.000000 18 C 0.211583 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 15100.3069 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0019 Y= -0.0003 Z= 22.8955 Tot= 22.8955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.4630 YY= -200.4498 ZZ= -10.0514 XY= 0.0381 XZ= -0.0162 YZ= 0.0069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4750 YY= -67.4617 ZZ= 122.9367 XY= 0.0381 XZ= -0.0162 YZ= 0.0069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1303 YYY= 0.0223 ZZZ= -749.3017 XYY= 0.0387 XXY= 0.0027 XXZ= -470.0473 XZZ= -0.0133 YZZ= 0.0012 YYZ= -424.3026 XYZ= -0.1712 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2227.4456 YYYY= -2046.4044 ZZZZ=-12005.4719 XXXY= -0.1123 XXXZ= 0.6921 YYYX= -0.4163 YYYZ= -0.2580 ZZZX= 0.2489 ZZZY= -0.0205 XXYY= -730.0467 XXZZ= -3197.1237 YYZZ= -3330.3461 XXYZ= -0.0665 YYXZ= 0.2451 ZZXY= 0.4880 N-N= 3.280306411928D+03 E-N=-1.021476705875D+04 KE= 7.867501626285D+02 Exact polarizability: 339.194 0.102 307.867 -0.016 0.011 510.513 Approx polarizability: 865.070 0.243 788.604 -0.024 0.0171139.716 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 23:21:16 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-7.56124422D-04-1.31563673D-04 9.00779944D+00 Polarizability= 3.39193592D+02 1.01917761D-01 3.07867319D+02 -1.58908137D-02 1.13430555D-02 5.10512555D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000817 0.000000300 0.002739036 2 47 0.000000276 0.000000372 0.001360620 3 47 0.000356421 -0.000000413 0.000175267 4 47 -0.000356743 0.000000316 0.000174512 5 47 -0.000000357 -0.000385053 0.000176280 6 47 -0.000235245 0.000251992 0.000035343 7 47 0.000233558 0.000251164 0.000034256 8 47 0.000235906 -0.000252036 0.000035597 9 47 -0.000233752 -0.000251076 0.000033888 10 47 0.000000286 0.000384734 0.000176636 11 7 0.000001702 -0.000000601 -0.001833452 12 6 0.000789217 0.000003270 0.000239075 13 6 -0.000790923 -0.000002710 0.000240160 14 6 0.000225972 0.000000568 -0.000498878 15 1 0.000145336 0.000000695 0.000210591 16 6 -0.000224724 -0.000001442 -0.000498040 17 1 -0.000145121 -0.000000965 0.000210343 18 6 -0.000001155 0.000000802 0.000568371 19 1 -0.000065800 0.000000617 0.000096074 20 1 0.000065427 0.000000332 0.000095497 21 1 0.000000536 -0.000000868 0.000008275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002739036 RMS 0.000508811 Leave Link 716 at Sun Jul 20 23:21:27 2008, MaxMem= 1009254400 cpu: 0.4 (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= 3.26D-03 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 7.99D-04 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 5.33D-01 Max difference between off-diagonal HyperPolarizability IMax= 2 JMax= 2 KMax= 3 EMax= 7.65D-01 Final packed hyperpolarizability: K= 1 block: 1 1 -0.554322D-01 K= 2 block: 1 2 1 0.149741D-01 2 -0.239523D-01 0.435850D-01 K= 3 block: 1 2 3 1 0.195180D+03 2 -0.732211D-02 0.224940D+03 3 -0.482505D+00 0.294240D+00 0.552509D+04 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 31 EMax= 2.35D-02 Leave Link 106 at Sun Jul 20 23:21:39 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /share/apps//g03/l716.exe) Dipole =-7.24384374D-04-1.53871975D-04 8.03552771D+00 Polarizability= 3.39616513D+02 1.01638267D-01 3.08256456D+02 -1.01959139D-01 2.37092929D-02 5.19150166D+02 HyperPolar =-5.54321698D-02 1.49740970D-02-2.39523076D-02 4.35849987D-02 1.95179738D+02-7.32211128D-03 2.24939808D+02-4.82504934D-01 2.94240222D-01 5.52508752D+03 Full mass-weighted force constant matrix: Low frequencies --- -5.9713 -3.9257 -0.0002 -0.0001 0.0002 7.0167 Low frequencies --- 9.4672 11.1817 12.8324 Diagonal vibrational polarizability: 177.9955760 497.7357672 28.9573057 Diagonal vibrational hyperpolarizability: -0.1525600 -2.4664091 378.1096706 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 -- 7.7000 10.5364 12.7838 Red. masses -- 9.9292 9.0298 3.7325 Frc consts -- 0.0003 0.0006 0.0004 IR Inten -- 1.0532 0.7001 0.0000 Raman Activ -- 1.7332 0.2744 4.7227 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 -0.11 0.00 0.10 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.06 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.02 0.00 -0.02 0.00 0.06 0.00 0.01 0.00 4 47 0.00 0.02 0.00 -0.02 0.00 -0.06 0.00 -0.01 0.00 5 47 0.00 0.02 0.06 -0.02 0.00 0.00 0.01 0.00 0.00 6 47 0.00 -0.05 0.04 0.05 0.00 0.04 0.00 0.01 0.00 7 47 0.00 -0.05 0.04 0.05 0.00 -0.03 0.00 -0.01 0.00 8 47 0.00 -0.05 -0.04 0.05 0.00 -0.04 0.00 -0.01 0.00 9 47 0.00 -0.05 -0.04 0.05 0.00 0.03 0.00 0.01 0.00 10 47 0.00 0.02 -0.06 -0.02 0.00 0.00 -0.01 0.00 0.00 11 7 0.00 0.11 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.18 0.00 -0.16 0.00 0.10 0.00 0.24 0.00 13 6 0.00 0.18 0.00 -0.16 0.00 -0.10 0.00 -0.24 0.00 14 6 0.00 0.32 0.00 -0.28 0.00 0.11 0.00 0.25 0.00 15 1 0.00 0.12 0.00 -0.11 0.00 0.19 0.00 0.43 0.00 16 6 0.00 0.32 0.00 -0.28 0.00 -0.11 0.00 -0.25 0.00 17 1 0.00 0.12 0.00 -0.11 0.00 -0.19 0.00 -0.43 0.00 18 6 0.00 0.39 0.00 -0.35 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.36 0.00 -0.33 0.00 0.19 0.00 0.44 0.00 20 1 0.00 0.36 0.00 -0.33 0.01 -0.19 0.00 -0.44 0.00 21 1 0.01 0.49 0.00 -0.44 0.01 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 32.7965 43.7076 43.7481 Red. masses -- 96.4734 76.2920 56.2076 Frc consts -- 0.0611 0.0859 0.0634 IR Inten -- 0.0000 0.0459 0.0037 Raman Activ -- 3.6743 0.5306 0.0807 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 -0.03 0.49 0.00 0.43 0.02 0.00 2 47 0.00 0.00 0.00 -0.02 0.43 0.00 0.36 0.02 0.00 3 47 0.00 -0.01 0.00 0.00 -0.22 0.01 0.04 -0.01 -0.10 4 47 0.00 0.01 0.00 0.00 -0.22 -0.01 0.04 -0.01 0.10 5 47 0.01 0.00 0.00 0.01 0.05 0.11 -0.19 0.00 0.01 6 47 0.34 -0.33 -0.02 -0.06 -0.15 -0.07 -0.14 -0.07 0.05 7 47 0.34 0.33 0.02 0.08 -0.16 -0.06 -0.13 0.06 -0.05 8 47 -0.34 0.33 -0.02 -0.06 -0.15 0.07 -0.14 -0.07 -0.05 9 47 -0.34 -0.33 0.02 0.08 -0.16 0.06 -0.13 0.06 0.05 10 47 -0.01 0.00 0.00 0.01 0.05 -0.11 -0.19 0.00 -0.01 11 7 0.00 0.00 0.00 -0.01 0.23 0.00 0.21 0.01 0.00 12 6 0.00 0.08 0.00 -0.01 0.14 -0.01 0.13 0.01 0.13 13 6 0.00 -0.08 0.00 -0.01 0.14 0.01 0.13 0.01 -0.13 14 6 0.00 0.08 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.13 15 1 0.00 0.13 0.00 -0.01 0.22 -0.01 0.19 0.01 0.22 16 6 0.00 -0.08 0.00 0.00 -0.03 0.01 -0.02 0.00 -0.13 17 1 0.00 -0.13 0.00 -0.01 0.22 0.01 0.19 0.01 -0.22 18 6 0.00 0.00 0.00 0.01 -0.13 0.00 -0.10 -0.01 0.00 19 1 0.00 0.14 0.00 0.01 -0.10 -0.01 -0.07 0.00 0.23 20 1 0.00 -0.14 0.00 0.01 -0.10 0.01 -0.07 0.00 -0.23 21 1 0.00 0.00 0.00 0.01 -0.27 0.00 -0.21 -0.01 0.00 7 8 9 A A A Frequencies -- 43.9426 54.0959 54.2431 Red. masses -- 106.8306 86.9057 22.5494 Frc consts -- 0.1215 0.1498 0.0391 IR Inten -- 0.0001 0.0347 0.0478 Raman Activ -- 3.6310 4.4721 5.2600 Depolar (P) -- 0.7493 0.7500 0.5596 Depolar (U) -- 0.8567 0.8571 0.7176 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 -0.01 -0.20 0.00 0.00 0.00 0.00 0.25 2 47 0.00 0.00 -0.02 0.13 0.00 0.00 0.00 0.00 -0.19 3 47 0.50 0.00 0.08 0.35 0.00 0.26 0.05 0.00 -0.08 4 47 -0.50 0.00 0.09 0.35 0.00 -0.27 -0.06 0.00 -0.08 5 47 0.00 0.48 -0.08 -0.09 0.00 0.00 0.00 -0.05 -0.07 6 47 0.03 0.03 0.01 -0.10 0.18 0.20 0.05 -0.06 0.01 7 47 -0.03 0.04 0.01 -0.11 -0.18 -0.20 -0.05 -0.05 0.01 8 47 -0.03 -0.03 0.00 -0.11 0.18 -0.20 -0.05 0.05 0.01 9 47 0.03 -0.03 0.01 -0.11 -0.18 0.20 0.05 0.06 0.01 10 47 0.00 -0.48 -0.08 -0.09 0.00 0.00 0.00 0.05 -0.07 11 7 0.00 0.00 -0.01 -0.13 0.00 0.00 0.00 0.00 0.27 12 6 0.00 0.00 -0.01 -0.08 0.00 -0.08 0.00 0.00 0.28 13 6 0.00 0.00 -0.01 -0.08 0.00 0.08 0.00 0.00 0.28 14 6 0.00 0.00 -0.01 0.01 0.00 -0.08 0.00 0.00 0.28 15 1 0.00 0.00 -0.01 -0.12 0.00 -0.14 0.00 0.00 0.28 16 6 0.00 0.00 -0.01 0.01 0.00 0.09 0.00 0.00 0.28 17 1 0.00 0.00 -0.01 -0.12 0.00 0.14 0.00 0.00 0.28 18 6 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 0.28 19 1 0.00 0.00 -0.01 0.05 0.00 -0.14 0.00 0.00 0.28 20 1 0.00 0.00 -0.01 0.05 0.00 0.15 0.00 0.00 0.28 21 1 0.00 0.00 -0.01 0.13 0.00 0.00 0.00 0.00 0.28 10 11 12 A A A Frequencies -- 55.2775 61.1525 65.1757 Red. masses -- 88.4874 65.1330 104.6775 Frc consts -- 0.1593 0.1435 0.2620 IR Inten -- 0.0882 0.0861 0.0000 Raman Activ -- 3.4843 2.0174 0.7436 Depolar (P) -- 0.7500 0.7335 0.7500 Depolar (U) -- 0.8571 0.8463 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 -0.23 0.00 0.00 0.00 0.16 0.00 0.00 0.00 2 47 0.00 0.11 0.00 0.00 0.00 0.40 0.00 0.00 0.00 3 47 0.00 -0.08 0.00 -0.24 0.00 -0.06 0.00 0.35 0.00 4 47 0.00 -0.08 0.00 0.24 0.00 -0.06 0.00 -0.35 0.00 5 47 0.00 0.35 -0.27 0.00 0.27 -0.06 -0.35 0.00 0.00 6 47 0.19 -0.10 -0.20 0.09 -0.09 -0.12 0.02 -0.02 0.35 7 47 -0.18 -0.10 -0.20 -0.08 -0.09 -0.12 0.02 0.02 -0.35 8 47 0.19 -0.10 0.20 -0.09 0.09 -0.12 -0.02 0.02 0.35 9 47 -0.18 -0.10 0.20 0.08 0.09 -0.12 -0.02 -0.02 -0.35 10 47 0.00 0.35 0.27 0.00 -0.27 -0.06 0.35 0.00 0.00 11 7 0.00 -0.16 0.00 0.00 0.00 0.19 0.00 0.00 0.00 12 6 0.00 -0.10 0.00 0.00 0.00 0.19 0.00 -0.03 0.00 13 6 0.00 -0.10 0.00 0.00 0.00 0.19 0.00 0.03 0.00 14 6 0.00 0.04 0.00 0.00 0.00 0.20 0.00 -0.04 0.00 15 1 0.00 -0.16 0.00 0.00 0.00 0.20 0.00 -0.06 0.00 16 6 0.00 0.04 0.00 0.00 0.00 0.20 0.00 0.04 0.00 17 1 0.00 -0.16 0.00 0.00 0.00 0.20 0.00 0.06 0.00 18 6 0.00 0.12 0.00 0.00 0.00 0.20 0.00 0.00 0.00 19 1 0.00 0.09 0.00 0.00 0.00 0.19 0.00 -0.07 0.00 20 1 0.00 0.09 0.00 0.00 0.00 0.19 0.00 0.07 0.00 21 1 0.00 0.23 0.00 0.00 0.00 0.20 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 69.1183 69.1653 69.5027 Red. masses -- 71.5747 106.9005 71.1068 Frc consts -- 0.2015 0.3013 0.2024 IR Inten -- 0.0144 0.0000 0.0964 Raman Activ -- 0.0604 0.0004 0.4582 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 2 47 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.31 0.00 3 47 -0.09 0.00 -0.07 0.00 0.34 0.00 0.00 -0.33 0.00 4 47 -0.09 0.00 0.07 0.00 -0.35 0.00 0.00 -0.33 0.00 5 47 -0.34 0.00 0.00 0.36 0.00 0.00 0.00 -0.10 0.06 6 47 0.22 -0.02 0.05 -0.25 -0.25 0.00 -0.02 0.22 -0.05 7 47 0.22 0.02 -0.05 -0.25 0.25 0.00 0.02 0.22 -0.05 8 47 0.22 -0.02 -0.05 0.25 0.25 0.00 -0.02 0.22 0.05 9 47 0.22 0.02 0.05 0.25 -0.25 0.00 0.01 0.22 0.05 10 47 -0.34 0.00 0.00 -0.36 0.00 0.00 0.00 -0.10 -0.06 11 7 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 12 6 -0.11 0.00 -0.10 0.00 0.00 0.00 0.00 -0.14 0.00 13 6 -0.11 0.00 0.10 0.00 0.00 0.00 0.00 -0.14 0.00 14 6 0.01 0.00 -0.11 0.00 0.00 0.00 0.00 0.05 0.00 15 1 -0.17 0.00 -0.19 0.00 0.00 0.00 0.00 -0.23 0.00 16 6 0.01 0.00 0.11 0.00 0.00 0.00 0.00 0.05 0.00 17 1 -0.17 0.00 0.19 0.00 0.00 0.00 0.00 -0.23 0.00 18 6 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 19 1 0.06 0.00 -0.19 0.00 0.00 0.00 0.00 0.12 0.00 20 1 0.06 0.00 0.19 0.00 0.00 0.00 0.00 0.12 0.00 21 1 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 16 17 18 A A A Frequencies -- 72.2032 86.8567 87.2469 Red. masses -- 106.7359 51.5740 105.4467 Frc consts -- 0.3278 0.2292 0.4729 IR Inten -- 0.0034 0.0001 0.1560 Raman Activ -- 0.2368 0.4232 0.0033 Depolar (P) -- 0.7180 0.7500 0.7500 Depolar (U) -- 0.8358 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.01 0.00 0.15 0.00 -0.17 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.24 0.00 -0.34 -0.01 0.00 3 47 -0.09 0.00 0.37 0.00 0.02 0.00 0.26 0.00 -0.24 4 47 0.09 0.00 0.37 0.00 0.02 0.00 0.26 0.00 0.24 5 47 0.00 -0.09 -0.38 0.00 -0.19 -0.19 0.00 0.00 0.00 6 47 0.22 0.22 0.00 0.19 -0.01 0.15 0.00 -0.31 0.22 7 47 -0.22 0.22 0.00 -0.19 -0.01 0.14 0.01 0.31 -0.22 8 47 -0.22 -0.22 0.00 0.19 -0.01 -0.15 0.00 -0.31 -0.22 9 47 0.22 -0.22 0.00 -0.19 -0.01 -0.15 0.01 0.31 0.22 10 47 0.00 0.09 -0.38 0.00 -0.19 0.19 0.00 0.00 0.00 11 7 0.00 0.00 0.01 0.00 -0.24 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.01 0.00 -0.15 0.00 -0.02 0.00 0.01 13 6 0.00 0.00 0.01 0.00 -0.15 0.00 -0.02 0.00 -0.01 14 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.04 0.00 0.01 15 1 0.00 0.00 0.01 0.00 -0.26 0.00 -0.01 0.01 0.02 16 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.04 0.00 -0.01 17 1 0.00 0.00 0.01 0.00 -0.26 0.00 -0.01 0.01 -0.02 18 6 0.00 0.00 0.01 0.00 0.23 0.00 -0.04 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.16 0.00 -0.04 0.00 0.02 20 1 0.00 0.00 0.01 0.00 0.16 0.00 -0.04 0.00 -0.02 21 1 0.00 0.00 0.01 0.00 0.43 0.00 -0.05 -0.01 0.00 19 20 21 A A A Frequencies -- 97.3012 102.7832 104.0146 Red. masses -- 6.1301 77.6460 40.9797 Frc consts -- 0.0342 0.4833 0.2612 IR Inten -- 1.8974 0.1537 0.6777 Raman Activ -- 4.7123 0.9999 3.1181 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 -0.03 0.00 -0.11 0.00 0.00 0.00 -0.15 0.00 2 47 0.00 0.00 0.00 0.35 0.00 0.00 0.00 0.25 0.00 3 47 0.00 -0.03 0.00 -0.26 0.00 0.22 0.00 0.18 0.00 4 47 0.00 -0.03 0.00 -0.26 0.00 -0.22 0.00 0.18 0.00 5 47 0.00 0.00 0.01 0.26 0.00 0.00 0.00 -0.18 -0.15 6 47 0.04 0.01 0.02 -0.05 -0.16 0.16 -0.10 -0.03 -0.11 7 47 -0.04 0.01 0.02 -0.05 0.16 -0.16 0.10 -0.03 -0.11 8 47 0.04 0.01 -0.02 -0.05 -0.16 -0.16 -0.10 -0.03 0.11 9 47 -0.04 0.01 -0.02 -0.05 0.16 0.16 0.10 -0.03 0.11 10 47 0.00 0.00 -0.01 0.26 0.00 0.00 0.00 -0.18 0.15 11 7 0.00 0.36 0.00 -0.16 0.00 0.00 0.00 0.28 0.00 12 6 0.00 0.24 0.00 -0.11 0.00 -0.09 0.00 0.19 0.00 13 6 0.00 0.24 0.00 -0.11 0.00 0.09 0.00 0.19 0.00 14 6 0.00 -0.08 0.00 0.01 0.00 -0.10 0.00 -0.06 0.00 15 1 0.00 0.38 0.00 -0.15 0.00 -0.17 0.00 0.31 0.00 16 6 0.00 -0.08 0.00 0.01 0.00 0.10 0.00 -0.06 0.00 17 1 0.00 0.38 0.00 -0.15 0.00 0.17 0.00 0.31 0.00 18 6 0.00 -0.27 0.00 0.07 0.00 0.00 0.00 -0.22 0.00 19 1 0.00 -0.18 0.00 0.05 0.00 -0.18 0.00 -0.14 0.00 20 1 0.00 -0.18 0.00 0.05 0.00 0.18 0.00 -0.14 0.00 21 1 0.00 -0.55 0.00 0.16 0.00 0.00 0.00 -0.45 0.00 22 23 24 A A A Frequencies -- 105.2294 109.5313 112.8542 Red. masses -- 33.2181 106.9014 106.8021 Frc consts -- 0.2167 0.7556 0.8014 IR Inten -- 1.6122 0.0000 0.0031 Raman Activ -- 3.9943 0.2445 0.1913 Depolar (P) -- 0.0495 0.7497 0.7452 Depolar (U) -- 0.0943 0.8570 0.8540 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.02 3 47 -0.01 0.00 -0.01 0.00 0.36 0.00 0.01 0.00 -0.31 4 47 0.01 0.00 -0.01 0.00 -0.36 0.00 -0.01 0.00 -0.31 5 47 0.00 0.01 -0.02 -0.35 0.00 0.00 0.00 0.02 0.33 6 47 0.16 -0.16 0.10 -0.01 0.00 -0.35 0.28 0.26 0.00 7 47 -0.16 -0.16 0.10 -0.01 -0.01 0.35 -0.28 0.26 0.00 8 47 -0.16 0.16 0.10 0.01 0.00 -0.35 -0.28 -0.26 0.00 9 47 0.16 0.16 0.10 0.01 0.01 0.35 0.28 -0.26 0.00 10 47 0.00 -0.01 -0.02 0.35 0.00 0.00 0.00 -0.02 0.33 11 7 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.01 18 6 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 121.2187 121.6057 126.1788 Red. masses -- 59.0491 92.5133 106.7817 Frc consts -- 0.5112 0.8061 1.0017 IR Inten -- 3.2900 3.0443 3.5369 Raman Activ -- 0.0279 0.1823 30.3471 Depolar (P) -- 0.7500 0.7499 0.0159 Depolar (U) -- 0.8571 0.8571 0.0314 Atom AN X Y Z X Y Z X Y Z 1 47 0.02 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.02 2 47 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.61 3 47 0.15 0.00 0.29 0.00 0.16 0.00 0.36 0.00 -0.03 4 47 0.15 0.00 -0.29 0.00 0.16 0.00 -0.36 0.00 -0.03 5 47 -0.12 0.00 0.00 0.00 -0.18 0.37 0.00 -0.36 -0.01 6 47 0.00 -0.19 -0.19 0.24 0.01 -0.24 0.08 -0.07 -0.13 7 47 -0.01 0.19 0.19 -0.24 0.00 -0.24 -0.08 -0.07 -0.13 8 47 0.00 -0.19 0.19 0.24 0.01 0.24 -0.08 0.07 -0.13 9 47 -0.01 0.19 -0.19 -0.24 0.00 0.24 0.08 0.07 -0.13 10 47 -0.12 0.00 0.00 0.00 -0.18 -0.37 0.00 0.36 -0.02 11 7 -0.20 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 -0.01 12 6 -0.13 0.00 -0.12 0.00 -0.10 0.00 0.00 0.00 -0.01 13 6 -0.13 0.00 0.12 0.00 -0.10 0.00 0.00 0.00 -0.01 14 6 0.02 0.00 -0.13 0.00 0.02 0.00 0.00 0.00 -0.01 15 1 -0.19 0.00 -0.21 0.00 -0.15 0.00 0.00 0.00 -0.01 16 6 0.02 0.00 0.13 0.00 0.02 0.00 0.00 0.00 -0.01 17 1 -0.19 0.00 0.21 0.00 -0.15 0.00 0.00 0.00 -0.01 18 6 0.10 0.00 0.00 0.00 0.09 0.00 0.00 0.00 -0.01 19 1 0.07 0.00 -0.23 0.00 0.05 0.00 0.00 0.00 -0.01 20 1 0.07 0.00 0.23 0.00 0.05 0.00 0.00 0.00 -0.01 21 1 0.21 0.00 0.00 0.00 0.20 0.00 0.00 0.00 -0.01 28 29 30 A A A Frequencies -- 133.2984 134.6312 191.6287 Red. masses -- 105.1902 5.5516 13.7328 Frc consts -- 1.1012 0.0593 0.2971 IR Inten -- 0.4033 0.1180 18.4615 Raman Activ -- 5.3819 0.0735 1.6015 Depolar (P) -- 0.0080 0.7500 0.7411 Depolar (U) -- 0.0158 0.8571 0.8513 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.02 0.08 0.00 0.00 0.00 0.00 0.26 2 47 0.00 0.00 -0.30 -0.02 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.36 0.00 0.00 -0.03 0.00 0.00 0.00 4 47 0.00 0.00 0.36 0.00 0.00 0.03 0.00 0.00 0.00 5 47 0.00 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.09 -0.10 -0.28 0.00 0.01 0.01 -0.01 0.01 -0.01 7 47 -0.09 -0.10 -0.29 0.00 -0.01 -0.01 0.01 0.01 -0.01 8 47 -0.09 0.10 -0.28 0.00 0.01 -0.01 0.01 -0.01 -0.01 9 47 0.09 0.10 -0.28 0.00 -0.01 0.01 -0.01 -0.01 -0.01 10 47 0.00 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.04 -0.30 0.00 0.00 0.00 0.00 -0.22 12 6 0.00 0.00 0.04 -0.20 0.00 -0.17 0.02 0.00 -0.28 13 6 0.00 0.00 0.04 -0.20 0.00 0.17 -0.02 0.00 -0.28 14 6 0.00 0.00 0.04 0.02 0.00 -0.18 0.02 0.00 -0.30 15 1 0.00 0.00 0.04 -0.29 0.00 -0.30 0.00 0.00 -0.31 16 6 0.00 0.00 0.04 0.02 0.00 0.18 -0.02 0.00 -0.30 17 1 0.00 0.00 0.04 -0.29 0.00 0.30 0.00 0.00 -0.31 18 6 0.00 0.00 0.04 0.13 0.00 0.00 0.00 0.00 -0.32 19 1 0.00 0.00 0.04 0.10 0.00 -0.33 0.00 0.00 -0.28 20 1 0.00 0.00 0.04 0.10 0.00 0.33 0.00 0.00 -0.28 21 1 0.00 0.00 0.04 0.29 0.00 0.00 0.00 0.00 -0.32 31 32 33 A A A Frequencies -- 399.9090 433.2428 649.4473 Red. masses -- 2.5954 3.6233 7.0497 Frc consts -- 0.2446 0.4007 1.7519 IR Inten -- 0.0000 2.4548 8.5717 Raman Activ -- 0.2075 0.0172 24.6927 Depolar (P) -- 0.7500 0.7500 0.2084 Depolar (U) -- 0.8571 0.8571 0.3449 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.00 0.37 12 6 0.00 0.19 0.00 0.00 -0.09 0.00 0.22 0.00 0.05 13 6 0.00 -0.19 0.00 0.00 -0.09 0.00 -0.22 0.00 0.05 14 6 0.00 -0.19 0.00 0.00 -0.17 0.00 0.26 0.00 0.00 15 1 0.00 0.51 0.00 0.00 -0.21 0.00 0.04 0.00 -0.23 16 6 0.00 0.19 0.00 0.00 -0.17 0.00 -0.26 0.00 0.00 17 1 0.00 -0.51 0.00 0.00 -0.21 0.00 -0.04 0.00 -0.23 18 6 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.00 -0.39 19 1 0.00 -0.41 0.00 0.00 -0.37 0.00 0.09 0.00 0.31 20 1 0.00 0.41 0.00 0.00 -0.37 0.00 -0.09 0.00 0.31 21 1 0.00 0.00 0.00 0.00 0.64 0.00 0.00 0.00 -0.39 34 35 36 A A A Frequencies -- 663.7523 725.9152 786.1914 Red. masses -- 6.4690 1.7721 1.6248 Frc consts -- 1.6792 0.5502 0.5917 IR Inten -- 0.3274 48.7565 51.9819 Raman Activ -- 6.6634 0.1091 0.6058 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.14 0.00 0.00 0.00 0.13 0.00 0.00 -0.12 0.00 12 6 0.22 0.00 -0.23 0.00 -0.09 0.00 0.00 0.11 0.00 13 6 0.22 0.00 0.23 0.00 -0.09 0.00 0.00 0.11 0.00 14 6 -0.24 0.00 -0.25 0.00 0.13 0.00 0.00 -0.02 0.00 15 1 0.29 0.00 -0.13 0.00 -0.55 0.00 0.00 -0.19 0.00 16 6 -0.24 0.00 0.25 0.00 0.13 0.00 0.00 -0.02 0.00 17 1 0.29 0.00 0.13 0.00 -0.55 0.00 0.00 -0.19 0.00 18 6 -0.16 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 19 1 -0.34 0.00 -0.08 0.00 -0.15 0.00 0.00 -0.61 0.00 20 1 -0.34 0.00 0.08 0.00 -0.15 0.00 0.00 -0.61 0.00 21 1 0.26 0.00 0.00 0.00 -0.52 0.00 0.00 -0.37 0.00 37 38 39 A A A Frequencies -- 910.7570 980.9243 1014.4243 Red. masses -- 1.2616 1.3312 7.0171 Frc consts -- 0.6166 0.7547 4.2545 IR Inten -- 0.0000 0.1344 50.8194 Raman Activ -- 0.0796 1.1237 47.7453 Depolar (P) -- 0.7500 0.7500 0.0869 Depolar (U) -- 0.8571 0.8571 0.1599 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.38 12 6 0.00 -0.09 0.00 0.00 0.10 0.00 -0.20 0.00 0.10 13 6 0.00 0.09 0.00 0.00 0.10 0.00 0.20 0.00 0.10 14 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.29 0.00 -0.17 15 1 0.00 0.51 0.00 0.00 -0.57 0.00 -0.20 0.00 0.16 16 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.29 0.00 -0.17 17 1 0.00 -0.51 0.00 0.00 -0.57 0.00 0.20 0.00 0.16 18 6 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.21 19 1 0.00 0.48 0.00 0.00 0.22 0.00 -0.29 0.00 -0.24 20 1 0.00 -0.48 0.00 0.00 0.22 0.00 0.29 0.00 -0.24 21 1 0.00 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.24 40 41 42 A A A Frequencies -- 1023.5087 1056.7119 1066.1008 Red. masses -- 1.4327 5.1621 1.3725 Frc consts -- 0.8843 3.3962 0.9191 IR Inten -- 0.0000 1.4691 0.3000 Raman Activ -- 0.1555 229.4779 0.0016 Depolar (P) -- 0.7497 0.2726 0.7495 Depolar (U) -- 0.8569 0.4284 0.8568 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.27 0.00 -0.01 0.00 12 6 0.00 -0.09 0.00 0.20 0.00 -0.18 0.00 -0.02 0.00 13 6 0.00 0.09 0.00 -0.20 0.00 -0.18 0.00 -0.02 0.00 14 6 0.00 0.10 0.00 -0.07 0.00 -0.10 0.00 0.09 0.00 15 1 0.00 0.44 0.00 0.06 0.00 -0.42 0.00 0.13 0.00 16 6 0.00 -0.10 0.00 0.07 0.00 -0.10 0.00 0.09 0.00 17 1 0.00 -0.44 0.00 -0.06 0.00 -0.42 0.00 0.13 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.35 0.00 -0.13 0.00 19 1 0.00 -0.53 0.00 0.03 0.00 -0.27 0.00 -0.46 0.00 20 1 0.00 0.53 0.00 -0.03 0.00 -0.27 0.00 -0.46 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.37 0.00 0.71 0.00 43 44 45 A A A Frequencies -- 1087.8559 1095.4822 1212.9783 Red. masses -- 1.9829 1.8890 1.0802 Frc consts -- 1.3826 1.3357 0.9364 IR Inten -- 39.9314 2.1282 2.4068 Raman Activ -- 0.8532 0.0279 2.6535 Depolar (P) -- 0.2912 0.7500 0.7500 Depolar (U) -- 0.4511 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.06 -0.11 0.00 0.00 0.03 0.00 0.00 12 6 -0.14 0.00 0.00 0.08 0.00 -0.10 0.00 0.00 0.00 13 6 0.14 0.00 0.00 0.08 0.00 0.10 0.00 0.00 0.00 14 6 0.14 0.00 -0.02 0.08 0.00 0.06 0.02 0.00 -0.03 15 1 -0.26 0.00 -0.17 -0.10 0.00 -0.41 0.06 0.00 0.09 16 6 -0.14 0.00 -0.02 0.08 0.00 -0.06 0.02 0.00 0.03 17 1 0.26 0.00 -0.17 -0.10 0.00 0.41 0.06 0.00 -0.09 18 6 0.00 0.00 0.06 -0.11 0.00 0.00 -0.06 0.00 0.00 19 1 0.38 0.00 -0.46 -0.05 0.00 0.33 0.24 0.00 -0.45 20 1 -0.38 0.00 -0.46 -0.05 0.00 -0.33 0.24 0.00 0.45 21 1 0.00 0.00 0.07 -0.59 0.00 0.00 -0.67 0.00 0.00 46 47 48 A A A Frequencies -- 1253.4013 1320.9843 1399.3705 Red. masses -- 1.2116 7.8483 1.2052 Frc consts -- 1.1215 8.0691 1.3905 IR Inten -- 32.0685 0.0661 3.4443 Raman Activ -- 9.2793 0.3350 0.6121 Depolar (P) -- 0.0662 0.7500 0.7500 Depolar (U) -- 0.1242 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 -0.01 0.42 0.00 0.00 0.06 0.00 0.00 12 6 0.07 0.00 0.05 -0.22 0.00 -0.29 0.02 0.00 0.05 13 6 -0.07 0.00 0.05 -0.22 0.00 0.29 0.02 0.00 -0.05 14 6 0.00 0.00 -0.04 -0.10 0.00 0.20 -0.02 0.00 0.03 15 1 0.31 0.00 0.44 -0.19 0.00 -0.25 -0.32 0.00 -0.48 16 6 0.00 0.00 -0.04 -0.10 0.00 -0.20 -0.02 0.00 -0.03 17 1 -0.31 0.00 0.44 -0.19 0.00 0.25 -0.32 0.00 0.48 18 6 0.00 0.00 -0.01 0.22 0.00 0.00 -0.08 0.00 0.00 19 1 0.20 0.00 -0.41 -0.01 0.00 0.03 0.14 0.00 -0.27 20 1 -0.20 0.00 -0.41 -0.01 0.00 -0.03 0.14 0.00 0.27 21 1 0.00 0.00 -0.01 -0.45 0.00 0.00 0.35 0.00 0.00 49 50 51 A A A Frequencies -- 1480.6139 1509.1822 1608.6593 Red. masses -- 2.0854 1.7841 5.1688 Frc consts -- 2.6936 2.3941 7.8808 IR Inten -- 42.1943 3.3557 0.0119 Raman Activ -- 2.7293 1.0941 12.6441 Depolar (P) -- 0.7500 0.7272 0.7500 Depolar (U) -- 0.8571 0.8420 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.11 0.00 0.00 0.00 0.00 -0.07 0.18 0.00 0.00 12 6 -0.05 0.00 0.11 0.09 0.00 0.08 -0.16 0.00 -0.08 13 6 -0.05 0.00 -0.11 -0.09 0.00 0.08 -0.16 0.00 0.08 14 6 0.02 0.00 -0.16 -0.09 0.00 0.08 0.22 0.00 -0.08 15 1 -0.29 0.00 -0.23 -0.25 0.00 -0.47 0.07 0.00 0.28 16 6 0.02 0.00 0.16 0.09 0.00 0.08 0.22 0.00 0.08 17 1 -0.29 0.00 0.23 0.25 0.00 -0.47 0.07 0.00 -0.28 18 6 0.06 0.00 0.00 0.00 0.00 -0.08 -0.41 0.00 0.00 19 1 -0.26 0.00 0.33 0.15 0.00 -0.40 0.09 0.00 0.22 20 1 -0.26 0.00 -0.33 -0.15 0.00 -0.40 0.09 0.00 -0.22 21 1 -0.54 0.00 0.00 0.00 0.00 -0.10 0.59 0.00 0.00 52 53 54 A A A Frequencies -- 1635.3201 3231.1439 3231.9542 Red. masses -- 4.9938 1.0900 1.0902 Frc consts -- 7.8684 6.7047 6.7097 IR Inten -- 42.4237 1.2238 4.4547 Raman Activ -- 17.3322 3.1270 45.0617 Depolar (P) -- 0.1130 0.5072 0.7500 Depolar (U) -- 0.2031 0.6730 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.07 0.00 0.27 0.03 0.00 -0.02 -0.05 0.00 0.03 13 6 -0.07 0.00 0.27 -0.03 0.00 -0.02 -0.05 0.00 -0.03 14 6 0.07 0.00 -0.29 -0.03 0.00 -0.02 0.02 0.00 0.01 15 1 -0.30 0.00 -0.26 -0.36 0.00 0.23 0.53 0.00 -0.34 16 6 -0.07 0.00 -0.29 0.03 0.00 -0.02 0.02 0.00 -0.01 17 1 0.30 0.00 -0.26 0.36 0.00 0.23 0.53 0.00 0.34 18 6 0.00 0.00 0.15 0.00 0.00 0.04 0.00 0.00 0.00 19 1 -0.25 0.00 0.28 0.38 0.00 0.20 -0.28 0.00 -0.15 20 1 0.25 0.00 0.28 -0.38 0.00 0.20 -0.28 0.00 0.15 21 1 0.00 0.00 0.19 0.00 0.00 -0.51 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3240.8054 3253.7532 3262.5827 Red. masses -- 1.0952 1.0978 1.1031 Frc consts -- 6.7769 6.8478 6.9184 IR Inten -- 0.0847 1.9385 0.1618 Raman Activ -- 124.5514 72.3110 363.1150 Depolar (P) -- 0.6211 0.7500 0.1140 Depolar (U) -- 0.7663 0.8571 0.2047 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 0.02 13 6 0.04 0.00 0.02 0.02 0.00 0.02 0.02 0.00 0.02 14 6 0.00 0.00 -0.01 0.05 0.00 0.03 -0.05 0.00 -0.02 15 1 0.41 0.00 -0.26 -0.26 0.00 0.17 0.22 0.00 -0.15 16 6 0.00 0.00 -0.01 0.05 0.00 -0.03 0.05 0.00 -0.02 17 1 -0.41 0.00 -0.26 -0.26 0.00 -0.17 -0.22 0.00 -0.15 18 6 0.00 0.00 0.06 -0.01 0.00 0.00 0.00 0.00 -0.05 19 1 0.06 0.00 0.04 -0.55 0.00 -0.30 0.49 0.00 0.26 20 1 -0.06 0.00 0.04 -0.55 0.00 0.30 -0.49 0.00 0.26 21 1 0.00 0.00 -0.71 0.01 0.00 0.00 0.00 0.00 0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 47 and mass 106.90509 Atom 2 has atomic number 47 and mass 106.90509 Atom 3 has atomic number 47 and mass 106.90509 Atom 4 has atomic number 47 and mass 106.90509 Atom 5 has atomic number 47 and mass 106.90509 Atom 6 has atomic number 47 and mass 106.90509 Atom 7 has atomic number 47 and mass 106.90509 Atom 8 has atomic number 47 and mass 106.90509 Atom 9 has atomic number 47 and mass 106.90509 Atom 10 has atomic number 47 and mass 106.90509 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 1148.09310 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- ****************************** X -0.00009 1.00000 -0.00136 Y 0.00005 0.00136 1.00000 Z 1.00000 0.00009 -0.00006 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00640 0.00271 0.00269 Rotational constants (GHZ): 0.13327 0.05644 0.05596 Zero-point vibrational energy 250824.0 (Joules/Mol) 59.94838 (Kcal/Mol) Warning -- explicit consideration of 32 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 11.08 15.16 18.39 47.19 62.89 (Kelvin) 62.94 63.22 77.83 78.04 79.53 87.98 93.77 99.45 99.51 100.00 103.88 124.97 125.53 139.99 147.88 149.65 151.40 157.59 162.37 174.41 174.96 181.54 191.79 193.70 275.71 575.38 623.34 934.41 954.99 1044.43 1131.15 1310.37 1411.33 1459.53 1472.60 1520.37 1533.88 1565.18 1576.15 1745.20 1803.36 1900.60 2013.38 2130.27 2171.37 2314.50 2352.86 4648.89 4650.06 4662.79 4681.42 4694.12 Zero-point correction= 0.095534 (Hartree/Particle) Thermal correction to Energy= 0.123038 Thermal correction to Enthalpy= 0.123982 Thermal correction to Gibbs Free Energy= 0.020597 Sum of electronic and zero-point Energies= -1705.714844 Sum of electronic and thermal Energies= -1705.687340 Sum of electronic and thermal Enthalpies= -1705.686396 Sum of electronic and thermal Free Energies= -1705.789780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.207 74.472 217.591 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 46.993 Rotational 0.889 2.981 37.877 Vibrational 75.430 68.510 132.721 Vibration 1 0.593 1.987 8.530 Vibration 2 0.593 1.987 7.907 Vibration 3 0.593 1.987 7.523 Vibration 4 0.594 1.983 5.653 Vibration 5 0.595 1.980 5.084 Vibration 6 0.595 1.980 5.082 Vibration 7 0.595 1.980 5.073 Vibration 8 0.596 1.976 4.662 Vibration 9 0.596 1.976 4.656 Vibration 10 0.596 1.975 4.619 Vibration 11 0.597 1.973 4.420 Vibration 12 0.597 1.971 4.294 Vibration 13 0.598 1.969 4.178 Vibration 14 0.598 1.969 4.177 Vibration 15 0.598 1.969 4.167 Vibration 16 0.598 1.967 4.092 Vibration 17 0.601 1.958 3.730 Vibration 18 0.601 1.958 3.721 Vibration 19 0.603 1.951 3.508 Vibration 20 0.605 1.947 3.401 Vibration 21 0.605 1.946 3.378 Vibration 22 0.605 1.945 3.355 Vibration 23 0.606 1.942 3.277 Vibration 24 0.607 1.939 3.219 Vibration 25 0.609 1.931 3.081 Vibration 26 0.609 1.931 3.075 Vibration 27 0.611 1.927 3.003 Vibration 28 0.613 1.920 2.898 Vibration 29 0.613 1.919 2.879 Vibration 30 0.634 1.851 2.212 Vibration 31 0.766 1.470 0.963 Vibration 32 0.794 1.398 0.848 Q Log10(Q) Ln(Q) Total Bot 0.335728D-09 -9.474013 -21.814721 Total V=0 0.294038D+35 34.468403 79.366431 Vib (Bot) 0.519039D-26 -26.284800 -60.522990 Vib (Bot) 1 0.269108D+02 1.429927 3.292528 Vib (Bot) 2 0.196655D+02 1.293704 2.978863 Vib (Bot) 3 0.162074D+02 1.209712 2.785466 Vib (Bot) 4 0.631192D+01 0.800161 1.842440 Vib (Bot) 5 0.473238D+01 0.675080 1.554429 Vib (Bot) 6 0.472799D+01 0.674676 1.553499 Vib (Bot) 7 0.470698D+01 0.672742 1.549047 Vib (Bot) 8 0.381984D+01 0.582045 1.340207 Vib (Bot) 9 0.380942D+01 0.580858 1.337476 Vib (Bot) 10 0.373772D+01 0.572606 1.318475 Vib (Bot) 11 0.337639D+01 0.528453 1.216808 Vib (Bot) 12 0.316641D+01 0.500568 1.152600 Vib (Bot) 13 0.298427D+01 0.474838 1.093354 Vib (Bot) 14 0.298222D+01 0.474539 1.092667 Vib (Bot) 15 0.296761D+01 0.472406 1.087756 Vib (Bot) 16 0.285556D+01 0.455691 1.049267 Vib (Bot) 17 0.236845D+01 0.374464 0.862236 Vib (Bot) 18 0.235770D+01 0.372489 0.857687 Vib (Bot) 19 0.211029D+01 0.324341 0.746823 Vib (Bot) 20 0.199562D+01 0.300077 0.690953 Vib (Bot) 21 0.197151D+01 0.294798 0.678797 Vib (Bot) 22 0.194827D+01 0.289648 0.666940 Vib (Bot) 23 0.187008D+01 0.271860 0.625980 Vib (Bot) 24 0.181372D+01 0.258570 0.595380 Vib (Bot) 25 0.168538D+01 0.226698 0.521991 Vib (Bot) 26 0.167986D+01 0.225274 0.518713 Vib (Bot) 27 0.161721D+01 0.208767 0.480704 Vib (Bot) 28 0.152811D+01 0.184155 0.424033 Vib (Bot) 29 0.151246D+01 0.179685 0.413739 Vib (Bot) 30 0.104380D+01 0.018616 0.042864 Vib (Bot) 31 0.445722D+00 -0.350936 -0.808060 Vib (Bot) 32 0.401154D+00 -0.396689 -0.913410 Vib (V=0) 0.454586D+18 17.657616 40.658163 Vib (V=0) 1 0.274155D+02 1.437995 3.311107 Vib (V=0) 2 0.201718D+02 1.304745 3.004286 Vib (V=0) 3 0.167151D+02 1.223108 2.816311 Vib (V=0) 4 0.683169D+01 0.834528 1.921572 Vib (V=0) 5 0.525872D+01 0.720880 1.659888 Vib (V=0) 6 0.525435D+01 0.720519 1.659057 Vib (V=0) 7 0.523346D+01 0.718789 1.655073 Vib (V=0) 8 0.435242D+01 0.638731 1.470732 Vib (V=0) 9 0.434209D+01 0.637699 1.468356 Vib (V=0) 10 0.427101D+01 0.630531 1.451851 Vib (V=0) 11 0.391321D+01 0.592534 1.364359 Vib (V=0) 12 0.370565D+01 0.568864 1.309858 Vib (V=0) 13 0.352586D+01 0.547265 1.260125 Vib (V=0) 14 0.352384D+01 0.547017 1.259552 Vib (V=0) 15 0.350943D+01 0.545237 1.255455 Vib (V=0) 16 0.339900D+01 0.531351 1.223481 Vib (V=0) 17 0.292065D+01 0.465480 1.071807 Vib (V=0) 18 0.291014D+01 0.463913 1.068200 Vib (V=0) 19 0.266871D+01 0.426301 0.981595 Vib (V=0) 20 0.255730D+01 0.407782 0.938952 Vib (V=0) 21 0.253392D+01 0.403793 0.929768 Vib (V=0) 22 0.251140D+01 0.399917 0.920842 Vib (V=0) 23 0.243577D+01 0.386636 0.890261 Vib (V=0) 24 0.238138D+01 0.376828 0.867679 Vib (V=0) 25 0.225798D+01 0.353721 0.814472 Vib (V=0) 26 0.225270D+01 0.352703 0.812128 Vib (V=0) 27 0.219274D+01 0.340988 0.785153 Vib (V=0) 28 0.210783D+01 0.323836 0.745660 Vib (V=0) 29 0.209297D+01 0.320762 0.738583 Vib (V=0) 30 0.165737D+01 0.219420 0.505233 Vib (V=0) 31 0.116983D+01 0.068122 0.156856 Vib (V=0) 32 0.114103D+01 0.057299 0.131935 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.152905D+10 9.184421 21.147910 Rotational 0.423025D+08 7.626367 17.560358 Ag10pyrp2 IR Spectrum 33333 11 11 1 1 11 111111 22222 66 54 3 3 22 0000009 9 77664411111111111 65433 30 08 9 2 51 9865218 1 8264309332221100098877666554311 34121 59 91 9 1 33 5867441 1 66493025362130543777209515443318 XXXXX X XX X X XX XXXX XX XXXXX XXXXXX XXXXX X XXX XX X X X X X X XX X X X X X X X XX X X X X X X X XX X X X X X X XX X X X X X X XX X X X X X X XX X X X X X X XX X X X X X XX X X X X X XX X X X X X XX X X X X X XX X X X X XX X X X X XX X X X X XX X X X XX X XX X XX X XX X X Ag10pyrp2 Raman Spectrum 33333 11 11 1 1 11 111111 22222 66 54 3 3 22 0000009 977664411111111111 65433 30 08 9 2 51 9865218 182643093322211000988776666555444311 34121 59 91 9 1 33 5867441 1664930253621305437772099515444443318 XXXXX XX XX X X XX X XXXX XXXXX XXXXXX XXXXXX XXX XXXXXXXXXXXXX XXXX X X X XXX X X XXX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000560 0.000000131 -0.000038367 2 47 0.000000369 0.000000322 0.000003576 3 47 -0.000022779 -0.000000655 -0.000009418 4 47 0.000022364 0.000000540 -0.000010041 5 47 -0.000000504 -0.000002391 -0.000000506 6 47 0.000004528 -0.000000355 0.000007770 7 47 -0.000005972 -0.000001463 0.000006895 8 47 -0.000003952 0.000000396 0.000007899 9 47 0.000005760 0.000001526 0.000006574 10 47 0.000000463 0.000002125 -0.000000083 11 7 0.000001550 -0.000000487 0.000135266 12 6 -0.000124881 0.000000002 -0.000122732 13 6 0.000123205 0.000000500 -0.000121546 14 6 0.000027414 -0.000000141 0.000066153 15 1 0.000016597 0.000000268 0.000018949 16 6 -0.000026289 -0.000000695 0.000067136 17 1 -0.000016353 -0.000000525 0.000018759 18 6 -0.000001116 0.000000777 -0.000040247 19 1 -0.000005783 0.000000860 -0.000003444 20 1 0.000005422 0.000000115 -0.000004049 21 1 0.000000517 -0.000000852 0.000011457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135266 RMS 0.000038907 Leave Link 716 at Sun Jul 20 23:21:50 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095505 RMS 0.000011506 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 --- 0.00064 0.00077 0.00112 0.00225 0.00367 Eigenvalues --- 0.00367 0.00416 0.00502 0.00511 0.00535 Eigenvalues --- 0.00591 0.00632 0.00660 0.00662 0.00674 Eigenvalues --- 0.00686 0.00904 0.00904 0.01119 0.01363 Eigenvalues --- 0.01443 0.01475 0.01567 0.01572 0.01587 Eigenvalues --- 0.01630 0.01640 0.01717 0.01754 0.02170 Eigenvalues --- 0.02276 0.02590 0.02745 0.02942 0.03142 Eigenvalues --- 0.03148 0.06308 0.06505 0.11224 0.11806 Eigenvalues --- 0.12493 0.13054 0.13447 0.19555 0.20916 Eigenvalues --- 0.21013 0.30110 0.36825 0.36854 0.37042 Eigenvalues --- 0.37139 0.37182 0.41229 0.41496 0.48064 Eigenvalues --- 0.48978 0.514061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 74.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024168 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.59120 0.00000 0.00000 0.00021 0.00021 5.59141 R2 5.59084 0.00000 0.00000 0.00045 0.00045 5.59129 R3 5.59123 0.00000 0.00000 0.00016 0.00016 5.59138 R4 5.59081 0.00000 0.00000 0.00047 0.00047 5.59128 R5 4.18895 -0.00003 0.00000 -0.00048 -0.00048 4.18846 R6 5.46842 0.00000 0.00000 -0.00084 -0.00084 5.46758 R7 5.46839 0.00000 0.00000 -0.00083 -0.00083 5.46757 R8 5.47626 0.00000 0.00000 0.00110 0.00110 5.47736 R9 5.47629 0.00000 0.00000 0.00105 0.00105 5.47735 R10 5.60204 0.00000 0.00000 -0.00062 -0.00062 5.60142 R11 5.43214 -0.00001 0.00000 -0.00078 -0.00078 5.43136 R12 5.43189 -0.00001 0.00000 -0.00062 -0.00062 5.43127 R13 5.60221 -0.00001 0.00000 -0.00065 -0.00065 5.60157 R14 5.60220 -0.00001 0.00000 -0.00064 -0.00064 5.60156 R15 5.43192 -0.00001 0.00000 -0.00064 -0.00064 5.43128 R16 5.43215 -0.00001 0.00000 -0.00077 -0.00077 5.43138 R17 5.60201 0.00000 0.00000 -0.00060 -0.00060 5.60142 R18 5.43905 0.00000 0.00000 0.00041 0.00041 5.43946 R19 5.43885 0.00000 0.00000 0.00051 0.00051 5.43936 R20 5.51895 0.00000 0.00000 0.00010 0.00010 5.51905 R21 5.52689 0.00000 0.00000 0.00025 0.00025 5.52714 R22 5.52687 0.00000 0.00000 0.00026 0.00026 5.52712 R23 5.51897 0.00000 0.00000 0.00007 0.00007 5.51904 R24 5.43907 0.00000 0.00000 0.00041 0.00041 5.43948 R25 5.43883 0.00000 0.00000 0.00053 0.00053 5.43937 R26 2.58286 0.00010 0.00000 0.00026 0.00026 2.58312 R27 2.58286 0.00009 0.00000 0.00025 0.00025 2.58312 R28 2.64867 -0.00005 0.00000 -0.00014 -0.00014 2.64853 R29 2.05013 0.00000 0.00000 -0.00002 -0.00002 2.05011 R30 2.64867 -0.00005 0.00000 -0.00014 -0.00014 2.64853 R31 2.05013 0.00000 0.00000 -0.00001 -0.00001 2.05011 R32 2.66117 0.00001 0.00000 0.00002 0.00002 2.66119 R33 2.05000 0.00001 0.00000 0.00002 0.00002 2.05002 R34 2.66117 0.00002 0.00000 0.00002 0.00002 2.66119 R35 2.05000 0.00001 0.00000 0.00002 0.00002 2.05002 R36 2.05180 -0.00001 0.00000 -0.00004 -0.00004 2.05177 A1 1.54670 0.00000 0.00000 -0.00012 -0.00012 1.54658 A2 2.36822 0.00000 0.00000 -0.00002 -0.00002 2.36820 A3 1.54647 0.00000 0.00000 0.00001 0.00001 1.54648 A4 2.36835 0.00000 0.00000 0.00001 0.00001 2.36835 A5 2.36827 0.00000 0.00000 0.00013 0.00013 2.36841 A6 2.36837 0.00000 0.00000 -0.00002 -0.00002 2.36835 A7 1.61564 0.00000 0.00000 -0.00077 -0.00077 1.61486 A8 1.62196 0.00000 0.00000 0.00021 0.00021 1.62217 A9 2.00048 0.00000 0.00000 0.00062 0.00062 2.00110 A10 2.00039 0.00000 0.00000 0.00066 0.00066 2.00105 A11 1.77888 0.00000 0.00000 0.00067 0.00067 1.77955 A12 1.57525 0.00000 0.00000 0.00082 0.00082 1.57606 A13 1.77898 0.00000 0.00000 0.00060 0.00060 1.77958 A14 2.00039 0.00000 0.00000 0.00066 0.00066 2.00105 A15 2.00049 0.00000 0.00000 0.00061 0.00061 2.00110 A16 1.77899 0.00000 0.00000 0.00059 0.00059 1.77958 A17 1.57525 0.00000 0.00000 0.00081 0.00081 1.57607 A18 1.77887 0.00000 0.00000 0.00067 0.00067 1.77955 A19 1.99627 0.00000 0.00000 -0.00027 -0.00027 1.99600 A20 1.99617 0.00000 0.00000 -0.00022 -0.00022 1.99595 A21 1.56634 0.00000 0.00000 -0.00082 -0.00082 1.56552 A22 1.77176 0.00000 0.00000 -0.00042 -0.00042 1.77134 A23 1.77188 0.00000 0.00000 -0.00050 -0.00050 1.77138 A24 2.04044 0.00000 0.00000 -0.00014 -0.00014 2.04030 A25 2.04324 0.00000 0.00000 0.00017 0.00017 2.04341 A26 1.79210 0.00000 0.00000 -0.00030 -0.00030 1.79180 A27 1.79439 0.00000 0.00000 0.00025 0.00025 1.79464 A28 1.57061 0.00000 0.00000 0.00011 0.00011 1.57072 A29 2.04063 0.00000 0.00000 -0.00026 -0.00026 2.04037 A30 2.04340 0.00000 0.00000 0.00007 0.00007 2.04347 A31 1.79235 0.00000 0.00000 -0.00044 -0.00044 1.79191 A32 1.79465 0.00000 0.00000 0.00010 0.00010 1.79475 A33 1.57099 0.00000 0.00000 -0.00012 -0.00012 1.57087 A34 2.04045 0.00000 0.00000 -0.00014 -0.00014 2.04031 A35 2.04322 0.00000 0.00000 0.00019 0.00019 2.04341 A36 1.79209 0.00000 0.00000 -0.00029 -0.00029 1.79180 A37 1.57061 0.00000 0.00000 0.00012 0.00012 1.57073 A38 1.79438 0.00000 0.00000 0.00025 0.00025 1.79464 A39 2.04063 0.00000 0.00000 -0.00026 -0.00026 2.04037 A40 2.04341 0.00000 0.00000 0.00006 0.00006 2.04347 A41 1.79235 0.00000 0.00000 -0.00044 -0.00044 1.79191 A42 1.57098 0.00000 0.00000 -0.00011 -0.00011 1.57087 A43 1.79464 0.00000 0.00000 0.00011 0.00011 1.79475 A44 1.99627 0.00000 0.00000 -0.00027 -0.00027 1.99600 A45 1.99617 0.00000 0.00000 -0.00021 -0.00021 1.99596 A46 1.56634 0.00000 0.00000 -0.00082 -0.00082 1.56552 A47 1.77188 0.00000 0.00000 -0.00050 -0.00050 1.77137 A48 1.77177 0.00000 0.00000 -0.00042 -0.00042 1.77134 A49 2.10388 0.00001 0.00000 0.00003 0.00003 2.10390 A50 2.10388 0.00001 0.00000 0.00004 0.00004 2.10392 A51 2.07543 -0.00001 0.00000 -0.00006 -0.00006 2.07537 A52 2.12941 -0.00002 0.00000 -0.00004 -0.00004 2.12937 A53 2.04676 -0.00002 0.00000 -0.00023 -0.00023 2.04653 A54 2.10701 0.00003 0.00000 0.00026 0.00026 2.10728 A55 2.12941 -0.00002 0.00000 -0.00004 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2741,0.00000014,-0.00006615,-0.00001660,-0.00000027,-0.00001895,0.0000 2629,0.00000069,-0.00006714,0.00001635,0.00000052,-0.00001876,0.000001 12,-0.00000078,0.00004025,0.00000578,-0.00000086,0.00000344,-0.0000054 2,-0.00000012,0.00000405,-0.00000052,0.00000085,-0.00001146\\\@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 6 hours 26 minutes 29.1 seconds. File lengths (MBytes): RWF= 363 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 03 at Sun Jul 20 23:22:14 2008. Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/Ag10/Gau-11462.inp -scrdir=/home/vasiliy.znamenskiy/Ag10/ Entering Link 1 = /share/apps//g03/l1.exe PID= 16842. 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 20-Jul-2008 ****************************************** %chk=Ag10pyrp2.chk ---------------------------------------------------------------------- #p b3lyp/lanl2dz Opt=CalcAll Geom=AllCheck Pop=Regular nosymm Density= Current Freq=Raman ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=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=1,31=1/2; 6/18=1,22=-1,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/10=4,14=-1,18=20/3(3); 2/9=110,15=1/2; 7/8=1,9=1,25=1,30=1,44=-1/16; 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; 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; 7/10=1,25=1,30=1/1,2,3,16; 1/10=4,14=-1,18=20/3(-8); 2/9=110,15=1/2; 6/18=1,19=2,22=-1,28=1/1; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; Leave Link 1 at Sun Jul 20 23:22:16 2008, MaxMem= 0 cpu: 0.2 (Enter /share/apps//g03/l101.exe) --------- Ag10pyrp2 --------- Redundant internal coordinates taken from checkpoint file: Ag10pyrp2.chk Charge = 2 Multiplicity = 1 Ag,0,-0.0000181012,-0.0001070195,0.1381246053 Ag,0,-0.0005947975,0.0001795727,6.6480408705 Ag,0,2.0911316981,0.0011431868,4.6484053976 Ag,0,-2.0919702184,-0.0009437005,4.6480592175 Ag,0,0.0006866648,-2.1007922728,4.6520899524 Ag,0,1.4609117488,-1.4617532512,2.2555254729 Ag,0,-1.4595893723,-1.4629692384,2.2553584808 Ag,0,-1.4613648428,1.4617223971,2.2551314812 Ag,0,1.4591491155,1.46295089,2.2554820268 Ag,0,-0.0015431563,2.1009854288,4.6518936842 N,0,0.0002086567,-0.0002753561,-2.0785713454 C,0,-1.1768565122,-0.0045049741,-2.7732775843 C,0,1.1774154641,0.0038490687,-2.7730423768 C,0,-1.2124967435,-0.0047379579,-4.1744416544 H,0,-2.0950703881,-0.007726537,-2.1954890983 C,0,1.2133377862,0.0038877214,-4.1741990425 H,0,2.0955109231,0.007153711,-2.1950666097 C,0,0.0004928785,-0.0004700238,-4.8898122098 H,0,-2.1684786206,-0.0081977506,-4.6871847822 H,0,2.1694261175,0.0072603548,-4.6867443642 H,0,0.000597049,-0.0005277916,-5.9755801467 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= 107 107 107 107 107 107 107 107 107 107 AtmWgt= 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff=-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 14 12 12 12 1 12 1 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 1 0 1 0 1 1 AtZEff= -4.5500000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Atom 21 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= -1.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Leave Link 101 at Sun Jul 20 23:22:18 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.9587 calculate D2E/DX2 analytically ! ! R2 R(1,7) 2.9585 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.9587 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.9585 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.2167 calculate D2E/DX2 analytically ! ! R6 R(2,3) 2.8938 calculate D2E/DX2 analytically ! ! R7 R(2,4) 2.8937 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.8979 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.8979 calculate D2E/DX2 analytically ! ! R10 R(3,5) 2.9645 calculate D2E/DX2 analytically ! ! R11 R(3,6) 2.8746 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.8744 calculate D2E/DX2 analytically ! ! R13 R(3,10) 2.9646 calculate D2E/DX2 analytically ! ! R14 R(4,5) 2.9646 calculate D2E/DX2 analytically ! ! R15 R(4,7) 2.8744 calculate D2E/DX2 analytically ! ! R16 R(4,8) 2.8746 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.9645 calculate D2E/DX2 analytically ! ! R18 R(5,6) 2.8782 calculate D2E/DX2 analytically ! ! R19 R(5,7) 2.8781 calculate D2E/DX2 analytically ! ! R20 R(6,7) 2.9205 calculate D2E/DX2 analytically ! ! R21 R(6,9) 2.9247 calculate D2E/DX2 analytically ! ! R22 R(7,8) 2.9247 calculate D2E/DX2 analytically ! ! R23 R(8,9) 2.9205 calculate D2E/DX2 analytically ! ! R24 R(8,10) 2.8782 calculate D2E/DX2 analytically ! ! R25 R(9,10) 2.8781 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.3668 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.3668 calculate D2E/DX2 analytically ! ! R28 R(12,14) 1.4016 calculate D2E/DX2 analytically ! ! R29 R(12,15) 1.0849 calculate D2E/DX2 analytically ! ! R30 R(13,16) 1.4016 calculate D2E/DX2 analytically ! ! R31 R(13,17) 1.0849 calculate D2E/DX2 analytically ! ! R32 R(14,18) 1.4082 calculate D2E/DX2 analytically ! ! R33 R(14,19) 1.0848 calculate D2E/DX2 analytically ! ! R34 R(16,18) 1.4082 calculate D2E/DX2 analytically ! ! R35 R(16,20) 1.0848 calculate D2E/DX2 analytically ! ! R36 R(18,21) 1.0858 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 88.6192 calculate D2E/DX2 analytically ! ! A2 A(6,1,11) 135.6888 calculate D2E/DX2 analytically ! ! A3 A(7,1,9) 88.606 calculate D2E/DX2 analytically ! ! A4 A(7,1,11) 135.6962 calculate D2E/DX2 analytically ! ! A5 A(8,1,11) 135.692 calculate D2E/DX2 analytically ! ! A6 A(9,1,11) 135.6978 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 92.5691 calculate D2E/DX2 analytically ! ! A8 A(5,2,10) 92.9317 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 114.6188 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 114.6141 calculate D2E/DX2 analytically ! ! A11 A(5,3,9) 101.9221 calculate D2E/DX2 analytically ! ! A12 A(5,3,10) 90.2549 calculate D2E/DX2 analytically ! ! A13 A(6,3,10) 101.9283 calculate D2E/DX2 analytically ! ! A14 A(2,4,7) 114.6141 calculate D2E/DX2 analytically ! ! A15 A(2,4,8) 114.6197 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 101.9285 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 90.2554 calculate D2E/DX2 analytically ! ! A18 A(7,4,10) 101.922 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 114.3778 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 114.3723 calculate D2E/DX2 analytically ! ! A21 A(3,5,4) 89.7446 calculate D2E/DX2 analytically ! ! A22 A(3,5,7) 101.5144 calculate D2E/DX2 analytically ! ! A23 A(4,5,6) 101.521 calculate D2E/DX2 analytically ! ! A24 A(1,6,3) 116.9088 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 117.0689 calculate D2E/DX2 analytically ! ! A26 A(3,6,7) 102.6796 calculate D2E/DX2 analytically ! ! A27 A(5,6,9) 102.8108 calculate D2E/DX2 analytically ! ! A28 A(7,6,9) 89.9893 calculate D2E/DX2 analytically ! ! A29 A(1,7,4) 116.9195 calculate D2E/DX2 analytically ! ! A30 A(1,7,5) 117.0783 calculate D2E/DX2 analytically ! ! A31 A(4,7,6) 102.6939 calculate D2E/DX2 analytically ! ! A32 A(5,7,8) 102.8256 calculate D2E/DX2 analytically ! ! A33 A(6,7,8) 90.0109 calculate D2E/DX2 analytically ! ! A34 A(1,8,4) 116.909 calculate D2E/DX2 analytically ! ! A35 A(1,8,10) 117.0679 calculate D2E/DX2 analytically ! ! A36 A(4,8,9) 102.679 calculate D2E/DX2 analytically ! ! A37 A(7,8,9) 89.9893 calculate D2E/DX2 analytically ! ! A38 A(7,8,10) 102.8107 calculate D2E/DX2 analytically ! ! A39 A(1,9,3) 116.9195 calculate D2E/DX2 analytically ! ! A40 A(1,9,10) 117.0788 calculate D2E/DX2 analytically ! ! A41 A(3,9,8) 102.6943 calculate D2E/DX2 analytically ! ! A42 A(6,9,8) 90.0104 calculate D2E/DX2 analytically ! ! A43 A(6,9,10) 102.8253 calculate D2E/DX2 analytically ! ! A44 A(2,10,8) 114.3777 calculate D2E/DX2 analytically ! ! A45 A(2,10,9) 114.3721 calculate D2E/DX2 analytically ! ! A46 A(3,10,4) 89.7448 calculate D2E/DX2 analytically ! ! A47 A(3,10,8) 101.5211 calculate D2E/DX2 analytically ! ! A48 A(4,10,9) 101.5148 calculate D2E/DX2 analytically ! ! A49 A(1,11,12) 120.5432 calculate D2E/DX2 analytically ! ! A50 A(1,11,13) 120.5434 calculate D2E/DX2 analytically ! ! A51 A(12,11,13) 118.9134 calculate D2E/DX2 analytically ! ! A52 A(11,12,14) 122.0061 calculate D2E/DX2 analytically ! ! A53 A(11,12,15) 117.2709 calculate D2E/DX2 analytically ! ! A54 A(14,12,15) 120.723 calculate D2E/DX2 analytically ! ! A55 A(11,13,16) 122.0061 calculate D2E/DX2 analytically ! ! A56 A(11,13,17) 117.2707 calculate D2E/DX2 analytically ! ! A57 A(16,13,17) 120.7232 calculate D2E/DX2 analytically ! ! A58 A(12,14,18) 119.0731 calculate D2E/DX2 analytically ! ! A59 A(12,14,19) 119.6639 calculate D2E/DX2 analytically ! ! A60 A(18,14,19) 121.263 calculate D2E/DX2 analytically ! ! A61 A(13,16,18) 119.0731 calculate D2E/DX2 analytically ! ! A62 A(13,16,20) 119.6636 calculate D2E/DX2 analytically ! ! A63 A(18,16,20) 121.2634 calculate D2E/DX2 analytically ! ! A64 A(14,18,16) 118.9282 calculate D2E/DX2 analytically ! ! A65 A(14,18,21) 120.5357 calculate D2E/DX2 analytically ! ! A66 A(16,18,21) 120.5362 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) -35.2669 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,5) 35.3936 calculate D2E/DX2 analytically ! ! D3 D(11,1,6,3) 144.7348 calculate D2E/DX2 analytically ! ! D4 D(11,1,6,5) -144.6047 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,4) 35.2718 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,5) -35.4014 calculate D2E/DX2 analytically ! ! D7 D(11,1,7,4) -144.7304 calculate D2E/DX2 analytically ! ! D8 D(11,1,7,5) 144.5965 calculate D2E/DX2 analytically ! ! D9 D(6,1,8,4) -35.2647 calculate D2E/DX2 analytically ! ! D10 D(6,1,8,10) 35.3947 calculate D2E/DX2 analytically ! ! D11 D(11,1,8,4) 144.7336 calculate D2E/DX2 analytically ! ! D12 D(11,1,8,10) -144.6069 calculate D2E/DX2 analytically ! ! D13 D(7,1,9,3) 35.2731 calculate D2E/DX2 analytically ! ! D14 D(7,1,9,10) -35.4007 calculate D2E/DX2 analytically ! ! D15 D(11,1,9,3) -144.7247 calculate D2E/DX2 analytically ! ! D16 D(11,1,9,10) 144.6015 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,12) 134.7837 calculate D2E/DX2 analytically ! ! D18 D(6,1,11,13) -45.2163 calculate D2E/DX2 analytically ! ! D19 D(7,1,11,12) 44.8686 calculate D2E/DX2 analytically ! ! D20 D(7,1,11,13) -135.1314 calculate D2E/DX2 analytically ! ! D21 D(8,1,11,12) -45.2139 calculate D2E/DX2 analytically ! ! D22 D(8,1,11,13) 134.7861 calculate D2E/DX2 analytically ! ! D23 D(9,1,11,12) -135.1344 calculate D2E/DX2 analytically ! ! D24 D(9,1,11,13) 44.8656 calculate D2E/DX2 analytically ! ! D25 D(4,2,3,6) -34.0309 calculate D2E/DX2 analytically ! ! D26 D(4,2,3,9) 34.0241 calculate D2E/DX2 analytically ! ! D27 D(3,2,4,7) 34.0246 calculate D2E/DX2 analytically ! ! D28 D(3,2,4,8) -34.03 calculate D2E/DX2 analytically ! ! D29 D(10,2,5,6) 33.852 calculate D2E/DX2 analytically ! ! D30 D(10,2,5,7) -33.8457 calculate D2E/DX2 analytically ! ! D31 D(5,2,10,8) 33.8517 calculate D2E/DX2 analytically ! ! D32 D(5,2,10,9) -33.8462 calculate D2E/DX2 analytically ! ! D33 D(9,3,5,4) -58.1969 calculate D2E/DX2 analytically ! ! D34 D(9,3,5,7) -0.0518 calculate D2E/DX2 analytically ! ! D35 D(10,3,5,4) 0.1453 calculate D2E/DX2 analytically ! ! D36 D(10,3,5,7) 58.2904 calculate D2E/DX2 analytically ! ! D37 D(2,3,6,1) 86.41 calculate D2E/DX2 analytically ! ! D38 D(2,3,6,7) 23.3583 calculate D2E/DX2 analytically ! ! D39 D(10,3,6,1) 24.9325 calculate D2E/DX2 analytically ! ! D40 D(10,3,6,7) -38.1191 calculate D2E/DX2 analytically ! ! D41 D(2,3,9,1) -86.4144 calculate D2E/DX2 analytically ! ! D42 D(2,3,9,8) -23.3485 calculate D2E/DX2 analytically ! ! D43 D(5,3,9,1) -24.9386 calculate D2E/DX2 analytically ! ! D44 D(5,3,9,8) 38.1272 calculate D2E/DX2 analytically ! ! D45 D(5,3,10,4) -0.1453 calculate D2E/DX2 analytically ! ! D46 D(5,3,10,8) -58.2924 calculate D2E/DX2 analytically ! ! D47 D(6,3,10,4) 58.1984 calculate D2E/DX2 analytically ! ! D48 D(6,3,10,8) 0.0513 calculate D2E/DX2 analytically ! ! D49 D(8,4,5,3) 58.1988 calculate D2E/DX2 analytically ! ! D50 D(8,4,5,6) 0.052 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,3) -0.1453 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,6) -58.2921 calculate D2E/DX2 analytically ! ! D53 D(2,4,7,1) -86.4137 calculate D2E/DX2 analytically ! ! D54 D(2,4,7,6) -23.3484 calculate D2E/DX2 analytically ! ! D55 D(10,4,7,1) -24.9372 calculate D2E/DX2 analytically ! ! D56 D(10,4,7,6) 38.128 calculate D2E/DX2 analytically ! ! D57 D(2,4,8,1) 86.4079 calculate D2E/DX2 analytically ! ! D58 D(2,4,8,9) 23.3573 calculate D2E/DX2 analytically ! ! D59 D(5,4,8,1) 24.9305 calculate D2E/DX2 analytically ! ! D60 D(5,4,8,9) -38.1201 calculate D2E/DX2 analytically ! ! D61 D(5,4,10,3) 0.1453 calculate D2E/DX2 analytically ! ! D62 D(5,4,10,9) 58.2901 calculate D2E/DX2 analytically ! ! D63 D(7,4,10,3) -58.1971 calculate D2E/DX2 analytically ! ! D64 D(7,4,10,9) -0.0524 calculate D2E/DX2 analytically ! ! D65 D(2,5,6,1) -86.2322 calculate D2E/DX2 analytically ! ! D66 D(2,5,6,9) -23.1744 calculate D2E/DX2 analytically ! ! D67 D(4,5,6,1) -25.0691 calculate D2E/DX2 analytically ! ! D68 D(4,5,6,9) 37.9887 calculate D2E/DX2 analytically ! ! D69 D(2,5,7,1) 86.2383 calculate D2E/DX2 analytically ! ! D70 D(2,5,7,8) 23.1656 calculate D2E/DX2 analytically ! ! D71 D(3,5,7,1) 25.0763 calculate D2E/DX2 analytically ! ! D72 D(3,5,7,8) -37.9963 calculate D2E/DX2 analytically ! ! D73 D(3,6,7,4) -0.0049 calculate D2E/DX2 analytically ! ! D74 D(3,6,7,8) 58.5689 calculate D2E/DX2 analytically ! ! D75 D(9,6,7,4) -58.5702 calculate D2E/DX2 analytically ! ! D76 D(9,6,7,8) 0.0036 calculate D2E/DX2 analytically ! ! D77 D(5,6,9,8) -58.6461 calculate D2E/DX2 analytically ! ! D78 D(5,6,9,10) 0.0039 calculate D2E/DX2 analytically ! ! D79 D(7,6,9,8) -0.0036 calculate D2E/DX2 analytically ! ! D80 D(7,6,9,10) 58.6464 calculate D2E/DX2 analytically ! ! D81 D(5,7,8,9) 58.6463 calculate D2E/DX2 analytically ! ! D82 D(5,7,8,10) 0.0042 calculate D2E/DX2 analytically ! ! D83 D(6,7,8,9) -0.0036 calculate D2E/DX2 analytically ! ! D84 D(6,7,8,10) -58.6457 calculate D2E/DX2 analytically ! ! D85 D(4,8,9,3) -0.004 calculate D2E/DX2 analytically ! ! D86 D(4,8,9,6) 58.5694 calculate D2E/DX2 analytically ! ! D87 D(7,8,9,3) -58.5699 calculate D2E/DX2 analytically ! ! D88 D(7,8,9,6) 0.0036 calculate D2E/DX2 analytically ! ! D89 D(1,8,10,2) -86.2325 calculate D2E/DX2 analytically ! ! D90 D(1,8,10,3) -25.0692 calculate D2E/DX2 analytically ! ! D91 D(7,8,10,2) -23.1744 calculate D2E/DX2 analytically ! ! D92 D(7,8,10,3) 37.9888 calculate D2E/DX2 analytically ! ! D93 D(1,9,10,2) 86.2382 calculate D2E/DX2 analytically ! ! D94 D(1,9,10,4) 25.0764 calculate D2E/DX2 analytically ! ! D95 D(6,9,10,2) 23.166 calculate D2E/DX2 analytically ! ! D96 D(6,9,10,4) -37.9957 calculate D2E/DX2 analytically ! ! D97 D(1,11,12,14) 180.0 calculate D2E/DX2 analytically ! ! D98 D(1,11,12,15) -0.0004 calculate D2E/DX2 analytically ! ! D99 D(13,11,12,14) 0.0 calculate D2E/DX2 analytically ! ! D100 D(13,11,12,15) 179.9996 calculate D2E/DX2 analytically ! ! D101 D(1,11,13,16) -179.9991 calculate D2E/DX2 analytically ! ! D102 D(1,11,13,17) -0.0002 calculate D2E/DX2 analytically ! ! D103 D(12,11,13,16) 0.0009 calculate D2E/DX2 analytically ! ! D104 D(12,11,13,17) 179.9998 calculate D2E/DX2 analytically ! ! D105 D(11,12,14,18) -0.0008 calculate D2E/DX2 analytically ! ! D106 D(11,12,14,19) 179.9983 calculate D2E/DX2 analytically ! ! D107 D(15,12,14,18) 179.9996 calculate D2E/DX2 analytically ! ! D108 D(15,12,14,19) -0.0013 calculate D2E/DX2 analytically ! ! D109 D(11,13,16,18) -0.0008 calculate D2E/DX2 analytically ! ! D110 D(11,13,16,20) 179.9988 calculate D2E/DX2 analytically ! ! D111 D(17,13,16,18) -179.9998 calculate D2E/DX2 analytically ! ! D112 D(17,13,16,20) -0.0001 calculate D2E/DX2 analytically ! ! D113 D(12,14,18,16) 0.0008 calculate D2E/DX2 analytically ! ! D114 D(12,14,18,21) -179.9985 calculate D2E/DX2 analytically ! ! D115 D(19,14,18,16) -179.9983 calculate D2E/DX2 analytically ! ! D116 D(19,14,18,21) 0.0024 calculate D2E/DX2 analytically ! ! D117 D(13,16,18,14) 0.0 calculate D2E/DX2 analytically ! ! D118 D(13,16,18,21) 179.9993 calculate D2E/DX2 analytically ! ! D119 D(20,16,18,14) -179.9997 calculate D2E/DX2 analytically ! ! D120 D(20,16,18,21) -0.0003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 23:22:18 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000018 -0.000107 0.138125 2 47 0 -0.000595 0.000180 6.648041 3 47 0 2.091132 0.001143 4.648405 4 47 0 -2.091970 -0.000944 4.648059 5 47 0 0.000687 -2.100792 4.652090 6 47 0 1.460912 -1.461753 2.255525 7 47 0 -1.459589 -1.462969 2.255358 8 47 0 -1.461365 1.461722 2.255131 9 47 0 1.459149 1.462951 2.255482 10 47 0 -0.001543 2.100985 4.651894 11 7 0 0.000209 -0.000275 -2.078571 12 6 0 -1.176857 -0.004505 -2.773278 13 6 0 1.177415 0.003849 -2.773042 14 6 0 -1.212497 -0.004738 -4.174442 15 1 0 -2.095070 -0.007727 -2.195489 16 6 0 1.213338 0.003888 -4.174199 17 1 0 2.095511 0.007154 -2.195067 18 6 0 0.000493 -0.000470 -4.889812 19 1 0 -2.168479 -0.008198 -4.687185 20 1 0 2.169426 0.007260 -4.686744 21 1 0 0.000597 -0.000528 -5.975580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.509916 0.000000 3 Ag 4.971473 2.893763 0.000000 4 Ag 4.971496 2.893748 4.183102 0.000000 5 Ag 4.978831 2.897914 2.964474 2.964556 0.000000 6 Ag 2.958735 4.854631 2.874564 4.525611 2.878220 7 Ag 2.958546 4.854393 4.525253 2.874446 2.878115 8 Ag 2.958749 4.854648 4.525625 2.874571 4.535914 9 Ag 2.958532 4.854392 2.874433 4.525247 4.535538 10 Ag 4.978825 2.897929 2.964564 2.964457 4.201778 11 N 2.216696 8.726612 7.044443 7.044485 7.050814 12 C 3.140260 9.494464 8.109325 7.477545 7.804941 13 C 3.140264 9.494447 7.477484 8.109356 7.806843 14 C 4.479772 10.890127 9.421073 8.866229 9.152755 15 H 3.136089 9.088174 8.022672 6.843552 7.460728 16 C 4.479775 10.890111 8.866165 9.421111 9.154429 17 H 3.136092 9.088138 6.843476 8.022683 7.464267 18 C 5.027937 11.537853 9.764649 9.764701 9.770325 19 H 5.290170 11.540673 10.261462 9.335560 9.813576 20 H 5.290170 11.540641 9.335480 10.261487 9.816371 21 H 6.113705 12.623621 10.827715 10.827768 10.833212 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.920501 0.000000 8 Ag 4.133571 2.924692 0.000000 9 Ag 2.924705 4.132801 2.920514 0.000000 10 Ag 4.535908 4.535532 2.878230 2.878107 0.000000 11 N 4.801455 4.801399 4.801522 4.801412 7.050848 12 C 5.862615 5.243495 5.245538 5.864331 7.806896 13 C 5.245460 5.864313 5.862686 5.243511 7.804973 14 C 7.114386 6.597713 6.599383 7.115878 9.154489 15 H 5.879688 4.725633 4.729576 5.882730 7.464327 16 C 6.599299 7.115857 7.114465 6.597733 9.152796 17 H 4.729500 5.882711 5.879745 4.725641 7.460739 18 C 7.438012 7.438024 7.438095 7.438045 9.770377 19 H 7.967843 7.128660 7.131369 7.970231 9.816448 20 H 7.131276 7.970202 7.967920 7.128677 9.813611 21 H 8.486389 8.486414 8.486467 8.486432 10.833262 11 12 13 14 15 11 N 0.000000 12 C 1.366791 0.000000 13 C 1.366793 2.354287 0.000000 14 C 2.421435 1.401617 2.770501 0.000000 15 H 2.098552 1.084881 3.323081 2.166841 0.000000 16 C 2.421437 2.770502 1.401617 2.425850 3.854996 17 H 2.098551 3.323079 1.084881 3.854994 4.190608 18 C 2.811241 2.421959 2.421958 1.408232 3.413329 19 H 3.392364 2.155544 3.854749 1.084813 2.492777 20 H 3.392363 3.854750 2.155540 3.420526 4.938877 21 H 3.897009 3.411914 3.411916 2.171570 4.322148 16 17 18 19 20 16 C 0.000000 17 H 2.166842 0.000000 18 C 1.408231 3.413329 0.000000 19 H 3.420524 4.938876 2.178429 0.000000 20 H 1.084813 2.492774 2.178432 4.337932 0.000000 21 H 2.171574 4.322153 1.085768 2.522877 2.522891 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1332676 0.0564382 0.0559638 Leave Link 202 at Sun Jul 20 23:22:18 2008, MaxMem= 6291456 cpu: 0.1 (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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.1160683689 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 23:22:18 2008, MaxMem= 6291456 cpu: 0.0 (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= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 23:23:10 2008, MaxMem= 6291456 cpu: 49.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 23:23:10 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Harris En= 13340.6894898691 Leave Link 401 at Sun Jul 20 23:24:15 2008, MaxMem= 6291456 cpu: 64.1 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot= 6291456 MDV= 5775790 LenX= 5775790 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. E= -1704.11268817872 DIIS: error= 1.69D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1704.11268817872 IErMin= 1 ErrMin= 1.69D-01 ErrMax= 1.69D-01 EMaxC= 1.00D-01 BMatC= 3.55D+00 BMatP= 3.55D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.231 Goal= None Shift= 0.000 GapD= 0.231 DampG=1.000 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.97D-02 MaxDP=1.16D+00 OVMax= 1.98D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.10D-03 CP: 9.66D-01 E= -1704.40801532202 Delta-E= -0.295327143296 Rises=F Damp=T DIIS: error= 1.46D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.40801532202 IErMin= 2 ErrMin= 1.46D-01 ErrMax= 1.46D-01 EMaxC= 1.00D-01 BMatC= 2.48D+00 BMatP= 3.55D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.425D+01 0.525D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.68D-02 MaxDP=1.06D+00 DE=-2.95D-01 OVMax= 6.43D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.03D-02 CP: 7.38D-01 3.00D+00 E= -1705.15576474850 Delta-E= -0.747749426479 Rises=F Damp=F DIIS: error= 5.03D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.15576474850 IErMin= 3 ErrMin= 5.03D-02 ErrMax= 5.03D-02 EMaxC= 1.00D-01 BMatC= 7.19D-01 BMatP= 2.48D+00 IDIUse=3 WtCom= 4.97D-01 WtEn= 5.03D-01 Large coefficients: NSaved= 3 BigCof= 14.62 CofMax= 10.00 Det=-1.05D-03 Inversion failed. Reducing to 2 matrices. Coeff-Com: 0.309D+00 0.691D+00 Coeff-En: 0.164D+00 0.836D+00 Coeff: 0.236D+00 0.764D+00 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=5.43D-03 MaxDP=1.24D-01 DE=-7.48D-01 OVMax= 1.52D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 5.27D-03 CP: 7.67D-01 3.00D+00 9.29D-01 E= -1705.48609474033 Delta-E= -0.330329991829 Rises=F Damp=F DIIS: error= 3.44D-02 at cycle 4 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.48609474033 IErMin= 3 ErrMin= 3.44D-02 ErrMax= 3.44D-02 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 7.19D-01 IDIUse=3 WtCom= 6.56D-01 WtEn= 3.44D-01 Coeff-Com: -0.158D-02 0.400D+00 0.601D+00 Coeff-En: 0.000D+00 0.344D+00 0.656D+00 Coeff: -0.104D-02 0.381D+00 0.620D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.67D-03 MaxDP=5.12D-02 DE=-3.30D-01 OVMax= 1.15D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 1.07D-03 CP: 7.54D-01 3.00D+00 9.62D-01 5.50D-01 E= -1705.79838551669 Delta-E= -0.312290776367 Rises=F Damp=F DIIS: error= 1.40D-02 at cycle 5 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.79838551669 IErMin= 4 ErrMin= 1.40D-02 ErrMax= 1.40D-02 EMaxC= 1.00D-01 BMatC= 9.26D-03 BMatP= 3.23D-01 IDIUse=3 WtCom= 8.60D-01 WtEn= 1.40D-01 Coeff-Com: -0.435D-02 0.220D+00 0.371D+00 0.413D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.374D-02 0.189D+00 0.319D+00 0.495D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=7.28D-04 MaxDP=2.42D-02 DE=-3.12D-01 OVMax= 5.33D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.30D-04 CP: 7.54D-01 3.00D+00 9.64D-01 6.02D-01 4.50D-01 E= -1705.80829820116 Delta-E= -0.009912684466 Rises=F Damp=F DIIS: error= 6.38D-03 at cycle 6 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.80829820116 IErMin= 5 ErrMin= 6.38D-03 ErrMax= 6.38D-03 EMaxC= 1.00D-01 BMatC= 1.76D-03 BMatP= 9.26D-03 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.38D-02 Coeff-Com: -0.163D-02 0.733D-01 0.132D+00 0.326D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.156D+00 0.844D+00 Coeff: -0.153D-02 0.686D-01 0.124D+00 0.315D+00 0.494D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.14D-04 MaxDP=1.51D-02 DE=-9.91D-03 OVMax= 2.27D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.49D-04 CP: 7.54D-01 3.00D+00 9.64D-01 5.94D-01 5.08D-01 CP: 5.94D-01 E= -1705.81004056816 Delta-E= -0.001742367001 Rises=F Damp=F DIIS: error= 2.15D-03 at cycle 7 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.81004056816 IErMin= 6 ErrMin= 2.15D-03 ErrMax= 2.15D-03 EMaxC= 1.00D-01 BMatC= 2.87D-04 BMatP= 1.76D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.15D-02 Coeff-Com: 0.685D-04 0.545D-03 0.599D-02 0.127D+00 0.365D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.147D+00 0.853D+00 Coeff: 0.670D-04 0.533D-03 0.586D-02 0.124D+00 0.361D+00 0.509D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.45D-05 MaxDP=5.61D-03 DE=-1.74D-03 OVMax= 1.03D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 5.60D-05 CP: 7.54D-01 3.00D+00 9.64D-01 5.94D-01 5.32D-01 CP: 6.69D-01 5.48D-01 E= -1705.81033210560 Delta-E= -0.000291537435 Rises=F Damp=F DIIS: error= 3.25D-04 at cycle 8 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1705.81033210560 IErMin= 7 ErrMin= 3.25D-04 ErrMax= 3.25D-04 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 2.87D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.25D-03 Coeff-Com: 0.117D-03-0.219D-02-0.919D-03 0.691D-01 0.224D+00 0.350D+00 Coeff-Com: 0.360D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.835D-01 Coeff-En: 0.916D+00 Coeff: 0.117D-03-0.218D-02-0.916D-03 0.688D-01 0.223D+00 0.349D+00 Coeff: 0.362D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.17D-05 MaxDP=1.53D-03 DE=-2.92D-04 OVMax= 4.60D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-05 CP: 7.54D-01 3.00D+00 9.63D-01 5.94D-01 5.37D-01 CP: 6.70D-01 6.07D-01 3.20D-01 E= -1705.81037452856 Delta-E= -0.000042422966 Rises=F Damp=F DIIS: error= 9.81D-05 at cycle 9 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1705.81037452856 IErMin= 8 ErrMin= 9.81D-05 ErrMax= 9.81D-05 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 2.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D-04-0.141D-02-0.113D-02 0.325D-01 0.113D+00 0.180D+00 Coeff-Com: 0.237D+00 0.440D+00 Coeff: 0.669D-04-0.141D-02-0.113D-02 0.325D-01 0.113D+00 0.180D+00 Coeff: 0.237D+00 0.440D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=2.19D-04 DE=-4.24D-05 OVMax= 9.14D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.77D-06 CP: 7.54D-01 3.00D+00 9.63D-01 5.94D-01 5.38D-01 CP: 6.76D-01 5.83D-01 4.24D-01 6.17D-01 E= -1705.81037711561 Delta-E= -0.000002587049 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 10 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1705.81037711561 IErMin= 9 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-05-0.302D-03-0.547D-03 0.305D-03 0.783D-02 0.140D-01 Coeff-Com: 0.447D-01 0.242D+00 0.692D+00 Coeff: 0.901D-05-0.302D-03-0.547D-03 0.305D-03 0.783D-02 0.140D-01 Coeff: 0.447D-01 0.242D+00 0.692D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=8.16D-05 DE=-2.59D-06 OVMax= 1.64D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 7.54D-01 3.00D+00 9.63D-01 5.94D-01 5.36D-01 CP: 6.77D-01 5.91D-01 4.14D-01 6.91D-01 7.73D-01 E= -1705.81037728023 Delta-E= -0.000000164616 Rises=F Damp=F DIIS: error= 3.05D-06 at cycle 11 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1705.81037728023 IErMin=10 ErrMin= 3.05D-06 ErrMax= 3.05D-06 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-06-0.494D-04-0.139D-03-0.678D-03-0.457D-03 0.494D-03 Coeff-Com: 0.922D-02 0.617D-01 0.220D+00 0.710D+00 Coeff: 0.486D-06-0.494D-04-0.139D-03-0.678D-03-0.457D-03 0.494D-03 Coeff: 0.922D-02 0.617D-01 0.220D+00 0.710D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.89D-07 MaxDP=1.77D-05 DE=-1.65D-07 OVMax= 1.91D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 7.54D-01 3.00D+00 9.63D-01 5.94D-01 5.36D-01 CP: 6.77D-01 5.91D-01 4.18D-01 6.95D-01 7.64D-01 CP: 8.68D-01 E= -1705.81037728324 Delta-E= -0.000000003010 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 12 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1705.81037728324 IErMin=11 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 5.17D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-06-0.244D-05-0.372D-04-0.480D-03-0.119D-02-0.122D-02 Coeff-Com: 0.645D-03 0.116D-01 0.631D-01 0.408D+00 0.520D+00 Coeff: -0.665D-06-0.244D-05-0.372D-04-0.480D-03-0.119D-02-0.122D-02 Coeff: 0.645D-03 0.116D-01 0.631D-01 0.408D+00 0.520D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=5.98D-06 DE=-3.01D-09 OVMax= 8.48D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.61D-08 CP: 7.54D-01 3.00D+00 9.63D-01 5.94D-01 5.36D-01 CP: 6.77D-01 5.91D-01 4.18D-01 6.94D-01 7.76D-01 CP: 8.89D-01 7.37D-01 E= -1705.81037728318 Delta-E= 0.000000000055 Rises=F Damp=F DIIS: error= 4.19D-07 at cycle 13 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1705.81037728324 IErMin=12 ErrMin= 4.19D-07 ErrMax= 4.19D-07 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 5.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-06 0.482D-05-0.153D-05-0.137D-03-0.446D-03-0.593D-03 Coeff-Com: -0.881D-03-0.225D-02 0.326D-02 0.826D-01 0.188D+00 0.731D+00 Coeff: -0.350D-06 0.482D-05-0.153D-05-0.137D-03-0.446D-03-0.593D-03 Coeff: -0.881D-03-0.225D-02 0.326D-02 0.826D-01 0.188D+00 0.731D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=1.09D-06 DE= 5.46D-11 OVMax= 1.87D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.25D-08 CP: 7.54D-01 3.00D+00 9.63D-01 5.94D-01 5.36D-01 CP: 6.77D-01 5.91D-01 4.18D-01 6.94D-01 7.79D-01 CP: 9.03D-01 7.40D-01 8.82D-01 E= -1705.81037729097 Delta-E= -0.000000007789 Rises=F Damp=F DIIS: error= 7.91D-08 at cycle 14 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1705.81037729097 IErMin=13 ErrMin= 7.91D-08 ErrMax= 7.91D-08 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 1.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-07 0.104D-05 0.106D-05-0.367D-05-0.272D-04-0.611D-04 Coeff-Com: -0.268D-03-0.144D-02-0.285D-02-0.656D-02 0.195D-01 0.254D+00 Coeff-Com: 0.738D+00 Coeff: -0.198D-07 0.104D-05 0.106D-05-0.367D-05-0.272D-04-0.611D-04 Coeff: -0.268D-03-0.144D-02-0.285D-02-0.656D-02 0.195D-01 0.254D+00 Coeff: 0.738D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.06D-09 MaxDP=4.05D-07 DE=-7.79D-09 OVMax= 6.68D-07 SCF Done: E(RB+HF-LYP) = -1705.81037729 A.U. after 14 cycles Convg = 0.9060D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867322215604D+02 PE=-1.021656816065D+04 EE= 4.441909493428D+03 Leave Link 502 at Sun Jul 20 23:58:26 2008, MaxMem= 6291456 cpu: 2040.2 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 115 NBE= 115 NFC= 0 NFV= 0 NROrb= 284 NOA= 115 NOB= 115 NVA= 169 NVB= 169 **** Warning!!: The largest alpha MO coefficient is 0.11217732D+02 **** Warning!!: The smallest alpha delta epsilon is 0.93209066D-01 Leave Link 801 at Sun Jul 20 23:58:26 2008, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Jul 20 23:59:44 2008, MaxMem= 6291456 cpu: 77.6 (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 Sun Jul 20 23:59:45 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291286. G2DrvN: will do 11 centers at a time, making 2 passes doing MaxLOS=2. G2DrvN: IPasSy=1 do centers 0 through 10. Symmetry 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. G2DrvN: IPasSy=1 do centers 11 through 21. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jul 21 01:19:44 2008, MaxMem= 6291456 cpu: 4797.6 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT 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= 6291265 using IRadAn= 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 66 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 64 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 60 vectors were produced by pass 5. 36 vectors were produced by pass 6. 4 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.74D-15 Conv= 1.00D-12. Inverted reduced A of dimension 425 with in-core refinement. Isotropic polarizability for W= 0.000000 388.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jul 21 03:50:15 2008, MaxMem= 6291456 cpu: 8879.1 (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 -- -14.58949 -10.45230 -10.45228 -10.42022 -10.41315 Alpha occ. eigenvalues -- -10.41313 -3.86779 -3.85975 -3.85840 -3.85833 Alpha occ. eigenvalues -- -3.85833 -3.85825 -3.85795 -3.85794 -3.85776 Alpha occ. eigenvalues -- -3.85775 -2.50699 -2.50686 -2.50682 -2.49961 Alpha occ. eigenvalues -- -2.49946 -2.49919 -2.49866 -2.49866 -2.49861 Alpha occ. eigenvalues -- -2.49832 -2.49817 -2.49797 -2.49765 -2.49700 Alpha occ. eigenvalues -- -2.49694 -2.49690 -2.49689 -2.49686 -2.49639 Alpha occ. eigenvalues -- -2.49636 -2.49636 -2.49632 -2.49546 -2.49506 Alpha occ. eigenvalues -- -2.49505 -2.49504 -2.49473 -2.49463 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0.00000 0.00000 0.00258 0.00000 0.00000 13 7D 0 0.00004 0.00000 -0.14872 -0.00002 0.00001 14 7D+1 0.00054 0.00000 0.00003 -0.10247 -0.00131 15 7D-1 -0.15140 0.00000 -0.00002 0.00145 -0.10853 16 7D+2 0.00001 0.00016 0.00687 0.00001 0.00001 17 7D-2 0.00002 -0.02298 0.00006 -0.00001 0.00001 18 8D 0 0.00001 0.00000 -0.04886 0.00000 0.00000 19 8D+1 0.00014 0.00000 0.00001 -0.02897 -0.00037 20 8D-1 -0.03964 0.00000 -0.00001 0.00042 -0.03147 21 8D+2 0.00000 0.00002 0.00119 0.00000 0.00000 22 8D-2 0.00000 -0.00270 0.00001 0.00000 0.00000 23 2 Ag 1S 0.00000 0.00000 0.00712 0.00000 0.00000 24 2S 0.00000 -0.00001 0.31964 0.00000 0.00000 25 3S 0.00000 -0.00001 0.12525 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 -0.03192 -0.00042 27 4PY 0.00030 0.00000 0.00000 0.00042 -0.03236 28 4PZ 0.00000 0.00000 0.02813 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00000 0.05875 0.00077 30 5PY -0.00029 0.00000 0.00000 -0.00078 0.05968 31 5PZ 0.00000 0.00000 -0.04703 0.00000 0.00000 32 6PX 0.00000 0.00000 0.00000 -0.02028 -0.00026 33 6PY -0.00314 0.00000 0.00000 0.00026 -0.01975 34 6PZ 0.00000 0.00000 -0.00610 0.00000 0.00000 35 7D 0 0.00000 0.00000 0.01889 0.00002 -0.00001 36 7D+1 0.00001 0.00000 0.00000 0.10080 0.00132 37 7D-1 -0.00257 0.00000 0.00000 -0.00133 0.10158 38 7D+2 0.00000 0.00000 -0.00019 -0.00001 0.00000 39 7D-2 0.00000 -0.00013 0.00000 0.00000 -0.00001 40 8D 0 0.00000 0.00000 0.00618 0.00000 0.00000 41 8D+1 0.00000 0.00000 0.00000 0.03038 0.00040 42 8D-1 -0.00086 0.00000 0.00000 -0.00040 0.03048 43 8D+2 0.00000 0.00000 -0.00004 0.00000 0.00000 44 8D-2 0.00000 -0.00012 0.00000 0.00000 0.00000 45 3 Ag 1S 0.00000 0.00000 0.00106 0.00638 0.00009 46 2S 0.00003 0.00000 0.12355 0.30151 0.00410 47 3S 0.00000 0.00002 -0.00236 0.09275 0.00128 48 4PX 0.00000 0.00000 0.02359 0.00272 0.00006 49 4PY 0.00104 -0.00006 0.00001 0.00066 -0.04837 50 4PZ 0.00001 0.00000 -0.03832 0.02693 0.00037 51 5PX 0.00000 -0.00001 -0.02861 0.00148 -0.00002 52 5PY -0.00115 -0.00026 -0.00001 -0.00110 0.08073 53 5PZ -0.00001 0.00000 0.06336 -0.03947 -0.00054 54 6PX -0.00002 0.00003 0.01567 0.00770 0.00011 55 6PY 0.00544 0.00376 0.00001 0.00016 -0.01079 56 6PZ 0.00001 -0.00006 -0.01286 0.01476 0.00019 57 7D 0 -0.00004 0.00000 0.05993 -0.06075 -0.00083 58 7D+1 0.00000 0.00000 0.11486 -0.00275 -0.00008 59 7D-1 -0.00168 0.00007 0.00006 -0.00089 0.06523 60 7D+2 0.00001 0.00000 -0.03779 0.05315 0.00059 61 7D-2 -0.00934 -0.00002 -0.00004 -0.00162 0.12362 62 8D 0 -0.00001 0.00000 0.01916 -0.01556 -0.00021 63 8D+1 0.00000 0.00000 0.03383 -0.00486 -0.00008 64 8D-1 -0.00083 0.00022 0.00002 -0.00029 0.02078 65 8D+2 0.00000 0.00000 -0.01475 0.01301 0.00014 66 8D-2 -0.00266 0.00010 -0.00001 -0.00049 0.03751 67 4 Ag 1S 0.00000 0.00000 0.00106 -0.00638 -0.00009 68 2S -0.00003 0.00000 0.12356 -0.30151 -0.00410 69 3S 0.00000 0.00002 -0.00236 -0.09275 -0.00128 70 4PX 0.00000 0.00000 -0.02359 0.00273 0.00006 71 4PY 0.00104 0.00006 -0.00001 0.00066 -0.04837 72 4PZ -0.00001 0.00000 -0.03832 -0.02693 -0.00036 73 5PX 0.00000 0.00001 0.02860 0.00148 -0.00002 74 5PY -0.00116 0.00026 0.00002 -0.00109 0.08073 75 5PZ 0.00001 0.00000 0.06337 0.03947 0.00053 76 6PX -0.00002 -0.00003 -0.01567 0.00770 0.00011 77 6PY 0.00544 -0.00376 -0.00001 0.00015 -0.01080 78 6PZ -0.00002 -0.00006 -0.01287 -0.01476 -0.00019 79 7D 0 0.00004 0.00000 0.05989 0.06075 0.00082 80 7D+1 -0.00001 0.00000 -0.11488 -0.00278 -0.00007 81 7D-1 -0.00168 -0.00007 -0.00006 -0.00088 0.06521 82 7D+2 -0.00001 0.00000 -0.03777 -0.05314 -0.00060 83 7D-2 0.00934 -0.00002 -0.00004 0.00162 -0.12363 84 8D 0 0.00001 0.00000 0.01915 0.01556 0.00021 85 8D+1 0.00000 0.00000 -0.03383 -0.00487 -0.00008 86 8D-1 -0.00083 -0.00022 -0.00002 -0.00028 0.02077 87 8D+2 0.00000 0.00000 -0.01475 -0.01301 -0.00014 88 8D-2 0.00266 0.00010 -0.00002 0.00049 -0.03751 89 5 Ag 1S 0.00001 0.00000 0.00115 0.00009 -0.00642 90 2S 0.00943 0.00000 0.12395 0.00411 -0.30296 91 3S 0.00410 -0.00001 -0.00573 0.00127 -0.09535 92 4PX 0.00000 0.00005 0.00002 -0.04775 -0.00065 93 4PY 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0.00025 0.00038 0.00000 279 19 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000 280 2S 0.00000 0.00057 0.00000 0.00000 0.00012 281 20 H 1S 0.00000 0.00445 -0.00001 -0.00025 0.00000 282 2S 0.00000 -0.00047 -0.00006 0.00038 0.00012 283 21 H 1S 0.00000 -0.00167 0.00000 0.00000 -0.00233 284 2S 0.00000 0.00181 0.00000 -0.00005 0.00012 271 272 273 274 275 271 2S 0.38454 272 3S 0.22366 0.21519 273 4PX 0.00000 0.00000 0.56445 274 4PY 0.00000 0.00000 0.00000 0.44185 275 4PZ 0.00000 0.00000 0.00000 0.00000 0.61895 276 5PX 0.00000 0.00000 -0.00037 0.00000 0.00000 277 5PY 0.00000 0.00000 0.00000 0.07265 0.00000 278 5PZ 0.00000 0.00000 0.00000 0.00000 0.04509 279 19 H 1S -0.00020 -0.00212 -0.00152 0.00000 0.00001 280 2S -0.00157 -0.00449 -0.01685 0.00000 -0.00004 281 20 H 1S -0.00020 -0.00212 -0.00152 0.00000 0.00001 282 2S -0.00157 -0.00449 -0.01685 0.00000 -0.00004 283 21 H 1S 0.04025 0.03995 0.00000 0.00000 0.13525 284 2S 0.00153 0.00251 0.00000 0.00000 0.07327 276 277 278 279 280 276 5PX 0.03982 277 5PY 0.00000 0.04144 278 5PZ 0.00000 0.00000 0.03562 279 19 H 1S 0.00148 0.00000 0.00033 0.20701 280 2S 0.00745 0.00000 0.00021 0.07396 0.08065 281 20 H 1S 0.00147 0.00000 0.00034 0.00000 0.00000 282 2S 0.00745 0.00000 0.00021 0.00000 -0.00008 283 21 H 1S 0.00000 0.00000 0.03009 -0.00001 -0.00035 284 2S 0.00000 0.00000 0.01305 -0.00036 -0.00129 281 282 283 284 281 20 H 1S 0.20701 282 2S 0.07396 0.08065 283 21 H 1S -0.00001 -0.00035 0.20773 284 2S -0.00036 -0.00129 0.07277 0.07753 Gross orbital populations: 1 1 1 Ag 1S 1.98736 2 2S 0.56193 3 3S 0.14429 4 4PX 1.99807 5 4PY 1.99812 6 4PZ 2.00019 7 5PX 0.06047 8 5PY 0.05747 9 5PZ 0.25975 10 6PX -0.00341 11 6PY -0.01157 12 6PZ -0.00717 13 7D 0 1.65521 14 7D+1 1.67968 15 7D-1 1.67895 16 7D+2 1.69527 17 7D-2 1.68556 18 8D 0 0.29002 19 8D+1 0.29412 20 8D-1 0.28699 21 8D+2 0.29698 22 8D-2 0.29113 23 2 Ag 1S 1.98904 24 2S 0.60293 25 3S 0.28651 26 4PX 1.99789 27 4PY 1.99790 28 4PZ 1.99815 29 5PX 0.05753 30 5PY 0.05857 31 5PZ 0.09627 32 6PX -0.02392 33 6PY -0.02354 34 6PZ 0.00634 35 7D 0 1.69314 36 7D+1 1.68185 37 7D-1 1.68231 38 7D+2 1.68282 39 7D-2 1.69422 40 8D 0 0.29755 41 8D+1 0.29048 42 8D-1 0.29048 43 8D+2 0.29277 44 8D-2 0.29795 45 3 Ag 1S 1.98867 46 2S 0.64735 47 3S 0.09284 48 4PX 1.99820 49 4PY 1.99815 50 4PZ 1.99807 51 5PX 0.05421 52 5PY 0.09593 53 5PZ 0.09401 54 6PX -0.01862 55 6PY -0.01822 56 6PZ -0.02735 57 7D 0 1.67836 58 7D+1 1.68491 59 7D-1 1.67506 60 7D+2 1.69065 61 7D-2 1.68594 62 8D 0 0.29443 63 8D+1 0.29296 64 8D-1 0.29409 65 8D+2 0.29541 66 8D-2 0.28914 67 4 Ag 1S 1.98867 68 2S 0.64735 69 3S 0.09284 70 4PX 1.99820 71 4PY 1.99815 72 4PZ 1.99807 73 5PX 0.05421 74 5PY 0.09593 75 5PZ 0.09401 76 6PX -0.01862 77 6PY -0.01822 78 6PZ -0.02736 79 7D 0 1.67836 80 7D+1 1.68491 81 7D-1 1.67505 82 7D+2 1.69065 83 7D-2 1.68594 84 8D 0 0.29443 85 8D+1 0.29296 86 8D-1 0.29409 87 8D+2 0.29541 88 8D-2 0.28914 89 5 Ag 1S 1.98872 90 2S 0.64887 91 3S 0.10193 92 4PX 1.99814 93 4PY 1.99820 94 4PZ 1.99807 95 5PX 0.09389 96 5PY 0.05476 97 5PZ 0.09350 98 6PX -0.01330 99 6PY -0.01818 100 6PZ -0.02305 101 7D 0 1.67839 102 7D+1 1.67532 103 7D-1 1.68488 104 7D+2 1.69072 105 7D-2 1.68564 106 8D 0 0.29445 107 8D+1 0.29401 108 8D-1 0.29297 109 8D+2 0.29542 110 8D-2 0.28917 111 6 Ag 1S 1.98837 112 2S 0.67261 113 3S 0.11357 114 4PX 1.99816 115 4PY 1.99817 116 4PZ 1.99803 117 5PX 0.07709 118 5PY 0.07712 119 5PZ 0.08047 120 6PX -0.02032 121 6PY -0.01903 122 6PZ -0.02122 123 7D 0 1.68031 124 7D+1 1.67823 125 7D-1 1.67798 126 7D+2 1.68433 127 7D-2 1.68924 128 8D 0 0.29358 129 8D+1 0.29415 130 8D-1 0.29396 131 8D+2 0.28919 132 8D-2 0.29605 133 7 Ag 1S 1.98837 134 2S 0.67268 135 3S 0.11328 136 4PX 1.99816 137 4PY 1.99817 138 4PZ 1.99803 139 5PX 0.07713 140 5PY 0.07708 141 5PZ 0.08049 142 6PX -0.02034 143 6PY -0.01903 144 6PZ -0.02120 145 7D 0 1.68030 146 7D+1 1.67821 147 7D-1 1.67799 148 7D+2 1.68434 149 7D-2 1.68923 150 8D 0 0.29358 151 8D+1 0.29415 152 8D-1 0.29396 153 8D+2 0.28919 154 8D-2 0.29605 155 8 Ag 1S 1.98837 156 2S 0.67261 157 3S 0.11357 158 4PX 1.99816 159 4PY 1.99817 160 4PZ 1.99803 161 5PX 0.07709 162 5PY 0.07712 163 5PZ 0.08047 164 6PX -0.02032 165 6PY -0.01903 166 6PZ -0.02121 167 7D 0 1.68031 168 7D+1 1.67823 169 7D-1 1.67799 170 7D+2 1.68433 171 7D-2 1.68924 172 8D 0 0.29358 173 8D+1 0.29415 174 8D-1 0.29396 175 8D+2 0.28919 176 8D-2 0.29605 177 9 Ag 1S 1.98837 178 2S 0.67268 179 3S 0.11327 180 4PX 1.99816 181 4PY 1.99817 182 4PZ 1.99803 183 5PX 0.07713 184 5PY 0.07708 185 5PZ 0.08049 186 6PX -0.02034 187 6PY -0.01903 188 6PZ -0.02120 189 7D 0 1.68030 190 7D+1 1.67822 191 7D-1 1.67798 192 7D+2 1.68434 193 7D-2 1.68924 194 8D 0 0.29358 195 8D+1 0.29415 196 8D-1 0.29396 197 8D+2 0.28919 198 8D-2 0.29605 199 10 Ag 1S 1.98872 200 2S 0.64887 201 3S 0.10193 202 4PX 1.99814 203 4PY 1.99820 204 4PZ 1.99807 205 5PX 0.09389 206 5PY 0.05475 207 5PZ 0.09350 208 6PX -0.01330 209 6PY -0.01818 210 6PZ -0.02305 211 7D 0 1.67839 212 7D+1 1.67532 213 7D-1 1.68489 214 7D+2 1.69072 215 7D-2 1.68564 216 8D 0 0.29445 217 8D+1 0.29401 218 8D-1 0.29297 219 8D+2 0.29542 220 8D-2 0.28917 221 11 N 1S 1.99872 222 2S 0.84829 223 3S 0.75258 224 4PX 0.97289 225 4PY 0.91923 226 4PZ 1.09833 227 5PX -0.05359 228 5PY 0.37331 229 5PZ 0.36686 230 12 C 1S 1.99814 231 2S 0.76099 232 3S 0.47745 233 4PX 0.89395 234 4PY 0.74187 235 4PZ 0.94394 236 5PX 0.08391 237 5PY 0.20905 238 5PZ 0.02792 239 13 C 1S 1.99814 240 2S 0.76099 241 3S 0.47745 242 4PX 0.89393 243 4PY 0.74187 244 4PZ 0.94396 245 5PX 0.08389 246 5PY 0.20905 247 5PZ 0.02794 248 14 C 1S 1.99819 249 2S 0.75145 250 3S 0.52435 251 4PX 0.96726 252 4PY 0.73182 253 4PZ 0.91983 254 5PX 0.07851 255 5PY 0.22160 256 5PZ -0.03538 257 15 H 1S 0.52268 258 2S 0.23566 259 16 C 1S 1.99819 260 2S 0.75145 261 3S 0.52435 262 4PX 0.96727 263 4PY 0.73182 264 4PZ 0.91982 265 5PX 0.07855 266 5PY 0.22160 267 5PZ -0.03542 268 17 H 1S 0.52268 269 2S 0.23566 270 18 C 1S 1.99819 271 2S 0.76063 272 3S 0.52125 273 4PX 0.92278 274 4PY 0.67929 275 4PZ 0.98375 276 5PX -0.07049 277 5PY 0.20270 278 5PZ 0.14086 279 19 H 1S 0.51369 280 2S 0.21612 281 20 H 1S 0.51369 282 2S 0.21612 283 21 H 1S 0.51443 284 2S 0.20418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.516018 -0.011937 0.006268 0.006266 0.006464 0.057276 2 Ag -0.011937 18.651540 0.069990 0.069988 0.073112 0.005357 3 Ag 0.006268 0.069990 18.501618 -0.016164 0.047042 0.073310 4 Ag 0.006266 0.069988 -0.016164 18.501616 0.047072 -0.008982 5 Ag 0.006464 0.073112 0.047042 0.047072 18.508399 0.077535 6 Ag 0.057276 0.005357 0.073310 -0.008982 0.077535 18.542073 7 Ag 0.057190 0.005367 -0.008984 0.073284 0.077503 0.046853 8 Ag 0.057278 0.005355 -0.008982 0.073310 -0.009186 -0.018379 9 Ag 0.057190 0.005368 0.073285 -0.008984 -0.009182 0.055406 10 Ag 0.006464 0.073114 0.047073 0.047042 -0.016254 -0.009186 11 N 0.142026 -0.000008 0.000371 0.000371 -0.000162 0.000077 12 C -0.009729 -0.000001 -0.000083 -0.000317 0.000083 -0.002435 13 C -0.009730 -0.000001 -0.000317 -0.000083 0.000081 0.002740 14 C -0.001259 0.000000 0.000003 0.000056 -0.000008 -0.000259 15 H 0.010953 0.000002 -0.000044 -0.000263 0.000024 0.001472 16 C -0.001259 0.000000 0.000056 0.000003 -0.000008 0.000818 17 H 0.010953 0.000002 -0.000263 -0.000044 0.000020 -0.003569 18 C -0.004808 0.000000 -0.000004 -0.000004 0.000002 0.000157 19 H 0.001697 0.000000 0.000000 -0.000010 -0.000001 0.000120 20 H 0.001697 0.000000 -0.000010 0.000000 -0.000001 -0.000305 21 H 0.000421 0.000000 0.000001 0.000001 0.000000 -0.000024 7 8 9 10 11 12 1 Ag 0.057190 0.057278 0.057190 0.006464 0.142026 -0.009729 2 Ag 0.005367 0.005355 0.005368 0.073114 -0.000008 -0.000001 3 Ag -0.008984 -0.008982 0.073285 0.047073 0.000371 -0.000083 4 Ag 0.073284 0.073310 -0.008984 0.047042 0.000371 -0.000317 5 Ag 0.077503 -0.009186 -0.009182 -0.016254 -0.000162 0.000083 6 Ag 0.046853 -0.018379 0.055406 -0.009186 0.000077 -0.002435 7 Ag 18.542003 0.055408 -0.018454 -0.009182 0.000050 0.002785 8 Ag 0.055408 18.542072 0.046853 0.077535 0.000078 0.002739 9 Ag -0.018454 0.046853 18.542002 0.077502 0.000050 -0.002443 10 Ag -0.009182 0.077535 0.077502 18.508398 -0.000162 0.000081 11 N 0.000050 0.000078 0.000050 -0.000162 6.507178 0.400532 12 C 0.002785 0.002739 -0.002443 0.000081 0.400532 5.190572 13 C -0.002443 -0.002435 0.002785 0.000083 0.400533 -0.152419 14 C 0.000812 0.000818 -0.000261 -0.000008 -0.046539 0.482822 15 H -0.003542 -0.003570 0.001477 0.000020 -0.028490 0.329139 16 C -0.000261 -0.000259 0.000812 -0.000008 -0.046539 -0.024041 17 H 0.001476 0.001472 -0.003542 0.000024 -0.028490 0.002687 18 C 0.000159 0.000157 0.000159 0.000002 -0.030549 -0.065603 19 H -0.000307 -0.000305 0.000121 -0.000001 0.003216 -0.021953 20 H 0.000121 0.000120 -0.000307 -0.000001 0.003216 0.000536 21 H -0.000025 -0.000024 -0.000025 0.000000 -0.000143 0.004266 13 14 15 16 17 18 1 Ag -0.009730 -0.001259 0.010953 -0.001259 0.010953 -0.004808 2 Ag -0.000001 0.000000 0.000002 0.000000 0.000002 0.000000 3 Ag -0.000317 0.000003 -0.000044 0.000056 -0.000263 -0.000004 4 Ag -0.000083 0.000056 -0.000263 0.000003 -0.000044 -0.000004 5 Ag 0.000081 -0.000008 0.000024 -0.000008 0.000020 0.000002 6 Ag 0.002740 -0.000259 0.001472 0.000818 -0.003569 0.000157 7 Ag -0.002443 0.000812 -0.003542 -0.000261 0.001476 0.000159 8 Ag -0.002435 0.000818 -0.003570 -0.000259 0.001472 0.000157 9 Ag 0.002785 -0.000261 0.001477 0.000812 -0.003542 0.000159 10 Ag 0.000083 -0.000008 0.000020 -0.000008 0.000024 0.000002 11 N 0.400533 -0.046539 -0.028490 -0.046539 -0.028490 -0.030549 12 C -0.152419 0.482822 0.329139 -0.024041 0.002687 -0.065603 13 C 5.190571 -0.024041 0.002687 0.482822 0.329138 -0.065603 14 C -0.024041 5.005775 -0.031731 -0.048811 -0.000378 0.515508 15 H 0.002687 -0.031731 0.475533 -0.000378 -0.000140 0.005183 16 C 0.482822 -0.048811 -0.000378 5.005772 -0.031731 0.515509 17 H 0.329138 -0.000378 -0.000140 -0.031731 0.475533 0.005183 18 C -0.065603 0.515508 0.005183 0.515509 0.005183 4.964214 19 H 0.000536 0.326509 0.000066 0.003831 0.000002 -0.017194 20 H -0.021953 0.003831 0.000002 0.326509 0.000066 -0.017194 21 H 0.004266 -0.025215 -0.000057 -0.025214 -0.000057 0.333690 19 20 21 1 Ag 0.001697 0.001697 0.000421 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000010 0.000001 4 Ag -0.000010 0.000000 0.000001 5 Ag -0.000001 -0.000001 0.000000 6 Ag 0.000120 -0.000305 -0.000024 7 Ag -0.000307 0.000121 -0.000025 8 Ag -0.000305 0.000120 -0.000024 9 Ag 0.000121 -0.000307 -0.000025 10 Ag -0.000001 -0.000001 0.000000 11 N 0.003216 0.003216 -0.000143 12 C -0.021953 0.000536 0.004266 13 C 0.000536 -0.021953 0.004266 14 C 0.326509 0.003831 -0.025215 15 H 0.000066 0.000002 -0.000057 16 C 0.003831 0.326509 -0.025214 17 H 0.000002 0.000066 -0.000057 18 C -0.017194 -0.017194 0.333690 19 H 0.435575 -0.000077 -0.002018 20 H -0.000077 0.435575 -0.002018 21 H -0.002018 -0.002018 0.430789 Mulliken atomic charges: 1 1 Ag 0.100561 2 Ag 0.052752 3 Ag 0.215834 4 Ag 0.215841 5 Ag 0.197466 6 Ag 0.179946 7 Ag 0.180184 8 Ag 0.179945 9 Ag 0.180187 10 Ag 0.197465 11 N -0.276617 12 C -0.137219 13 C -0.137219 14 C -0.157622 15 H 0.241656 16 C -0.157621 17 H 0.241656 18 C -0.138966 19 H 0.270193 20 H 0.270193 21 H 0.281386 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.100561 2 Ag 0.052752 3 Ag 0.215834 4 Ag 0.215841 5 Ag 0.197466 6 Ag 0.179946 7 Ag 0.180184 8 Ag 0.179945 9 Ag 0.180187 10 Ag 0.197465 11 N -0.276617 12 C 0.104438 13 C 0.104437 14 C 0.112571 15 H 0.000000 16 C 0.112572 17 H 0.000000 18 C 0.142420 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 2.00000 APT atomic charges: 1 1 Ag 0.553421 2 Ag 0.291589 3 Ag 0.160532 4 Ag 0.160537 5 Ag 0.158696 6 Ag 0.121025 7 Ag 0.120897 8 Ag 0.121032 9 Ag 0.120890 10 Ag 0.158692 11 N -0.450845 12 C 0.085133 13 C 0.085144 14 C -0.119489 15 H 0.078909 16 C -0.119478 17 H 0.078900 18 C 0.137064 19 H 0.081250 20 H 0.081243 21 H 0.094858 Sum of APT charges= 2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.553421 2 Ag 0.291589 3 Ag 0.160532 4 Ag 0.160537 5 Ag 0.158696 6 Ag 0.121025 7 Ag 0.120897 8 Ag 0.121032 9 Ag 0.120890 10 Ag 0.158692 11 N -0.450845 12 C 0.164042 13 C 0.164044 14 C -0.038239 15 H 0.000000 16 C -0.038235 17 H 0.000000 18 C 0.231922 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 2.00000 Electronic spatial extent (au): = 15107.6935 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= -0.0004 Z= 20.4243 Tot= 20.4243 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.4614 YY= -200.5940 ZZ= -19.8442 XY= 0.0386 XZ= -0.0157 YZ= 0.0071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1615 YY= -64.2942 ZZ= 116.4557 XY= 0.0386 XZ= -0.0157 YZ= 0.0071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1309 YYY= 0.0221 ZZZ= -858.6961 XYY= 0.0388 XXY= 0.0026 XXZ= -476.2790 XZZ= -0.0066 YZZ= -0.0015 YYZ= -429.7679 XYZ= -0.1740 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2228.7596 YYYY= -2048.9116 ZZZZ=-12512.6065 XXXY= -0.1119 XXXZ= 0.6962 YYYX= -0.4134 YYYZ= -0.2583 ZZZX= 0.2798 ZZZY= -0.0195 XXYY= -729.1953 XXZZ= -3224.0007 YYZZ= -3361.7917 XXYZ= -0.0664 YYXZ= 0.2471 ZZXY= 0.5040 N-N= 3.282116068369D+03 E-N=-1.021656813801D+04 KE= 7.867322215604D+02 Orbital energies and kinetic energies (alpha): 1 2 111 O -0.50027 1.34911 112 O -0.47802 1.16489 113 O -0.46583 1.20576 114 O -0.44572 0.93826 115 O -0.44548 0.94491 116 V -0.35227 0.81661 117 V -0.33499 0.62177 118 V -0.33425 0.62696 119 V -0.31975 0.57404 120 V -0.31845 0.57387 Total kinetic energy from orbitals= 7.867322215605D+02 Exact polarizability: 339.496 0.095 308.236 -0.010 0.011 519.125 Approx polarizability: 865.849 0.243 789.662 -0.025 0.0181153.911 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 21 03:50:17 2008, MaxMem= 6291456 cpu: 1.9 (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= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41439. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Jul 21 03:53:16 2008, MaxMem= 6291456 cpu: 178.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 21 03:53:17 2008, MaxMem= 6291456 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. Leave Link 703 at Mon Jul 21 05:20:05 2008, MaxMem= 6291456 cpu: 5207.8 (Enter /share/apps//g03/l716.exe) Dipole =-7.24274444D-04-1.54022375D-04 8.03552341D+00 Polarizability= 3.39495805D+02 9.51848041D-02 3.08236084D+02 -1.04341743D-02 1.08181442D-02 5.19124520D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000560 0.000000131 -0.000038382 2 47 0.000000369 0.000000321 0.000003582 3 47 -0.000022746 -0.000000655 -0.000009421 4 47 0.000022330 0.000000540 -0.000010043 5 47 -0.000000504 -0.000002426 -0.000000510 6 47 0.000004531 -0.000000359 0.000007762 7 47 -0.000005975 -0.000001466 0.000006886 8 47 -0.000003955 0.000000399 0.000007890 9 47 0.000005763 0.000001530 0.000006565 10 47 0.000000463 0.000002160 -0.000000086 11 7 0.000001551 -0.000000487 0.000135267 12 6 -0.000124886 0.000000002 -0.000122773 13 6 0.000123210 0.000000500 -0.000121587 14 6 0.000027405 -0.000000141 0.000066181 15 1 0.000016613 0.000000268 0.000018943 16 6 -0.000026280 -0.000000695 0.000067164 17 1 -0.000016369 -0.000000525 0.000018753 18 6 -0.000001116 0.000000777 -0.000040183 19 1 -0.000005761 0.000000860 -0.000003433 20 1 0.000005400 0.000000115 -0.000004037 21 1 0.000000516 -0.000000852 0.000011462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135267 RMS 0.000038912 Leave Link 716 at Mon Jul 21 05:20:06 2008, MaxMem= 6291456 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095482 RMS 0.000011507 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00064 0.00077 0.00112 0.00225 0.00367 Eigenvalues --- 0.00368 0.00416 0.00502 0.00511 0.00535 Eigenvalues --- 0.00591 0.00632 0.00660 0.00662 0.00674 Eigenvalues --- 0.00686 0.00904 0.00904 0.01119 0.01363 Eigenvalues --- 0.01443 0.01475 0.01567 0.01572 0.01587 Eigenvalues --- 0.01631 0.01640 0.01717 0.01754 0.02170 Eigenvalues --- 0.02276 0.02590 0.02745 0.02942 0.03142 Eigenvalues --- 0.03148 0.06308 0.06505 0.11224 0.11806 Eigenvalues --- 0.12493 0.13054 0.13447 0.19555 0.20916 Eigenvalues --- 0.21013 0.30110 0.36825 0.36854 0.37042 Eigenvalues --- 0.37139 0.37182 0.41229 0.41496 0.48065 Eigenvalues --- 0.48978 0.514061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.21798359D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024160 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.59120 0.00000 0.00000 0.00021 0.00021 5.59141 R2 5.59084 0.00000 0.00000 0.00045 0.00045 5.59129 R3 5.59123 0.00000 0.00000 0.00016 0.00016 5.59138 R4 5.59081 0.00000 0.00000 0.00047 0.00047 5.59128 R5 4.18895 -0.00003 0.00000 -0.00049 -0.00049 4.18846 R6 5.46842 0.00000 0.00000 -0.00084 -0.00084 5.46758 R7 5.46839 0.00000 0.00000 -0.00083 -0.00083 5.46757 R8 5.47626 0.00000 0.00000 0.00110 0.00110 5.47736 R9 5.47629 0.00000 0.00000 0.00105 0.00105 5.47734 R10 5.60204 0.00000 0.00000 -0.00062 -0.00062 5.60143 R11 5.43214 -0.00001 0.00000 -0.00078 -0.00078 5.43136 R12 5.43189 -0.00001 0.00000 -0.00062 -0.00062 5.43127 R13 5.60221 -0.00001 0.00000 -0.00065 -0.00064 5.60157 R14 5.60220 -0.00001 0.00000 -0.00064 -0.00064 5.60156 R15 5.43192 -0.00001 0.00000 -0.00064 -0.00064 5.43128 R16 5.43215 -0.00001 0.00000 -0.00077 -0.00077 5.43138 R17 5.60201 0.00000 0.00000 -0.00059 -0.00059 5.60142 R18 5.43905 0.00000 0.00000 0.00041 0.00041 5.43946 R19 5.43885 0.00000 0.00000 0.00051 0.00051 5.43936 R20 5.51895 0.00000 0.00000 0.00010 0.00010 5.51905 R21 5.52689 0.00000 0.00000 0.00025 0.00025 5.52714 R22 5.52687 0.00000 0.00000 0.00026 0.00026 5.52712 R23 5.51897 0.00000 0.00000 0.00007 0.00007 5.51904 R24 5.43907 0.00000 0.00000 0.00041 0.00041 5.43948 R25 5.43883 0.00000 0.00000 0.00053 0.00053 5.43937 R26 2.58286 0.00010 0.00000 0.00026 0.00026 2.58312 R27 2.58286 0.00009 0.00000 0.00025 0.00025 2.58312 R28 2.64867 -0.00005 0.00000 -0.00014 -0.00014 2.64853 R29 2.05013 0.00000 0.00000 -0.00002 -0.00002 2.05011 R30 2.64867 -0.00005 0.00000 -0.00014 -0.00014 2.64853 R31 2.05013 0.00000 0.00000 -0.00001 -0.00001 2.05011 R32 2.66117 0.00001 0.00000 0.00002 0.00002 2.66119 R33 2.05000 0.00001 0.00000 0.00002 0.00002 2.05002 R34 2.66117 0.00002 0.00000 0.00002 0.00002 2.66119 R35 2.05000 0.00001 0.00000 0.00002 0.00002 2.05002 R36 2.05180 -0.00001 0.00000 -0.00004 -0.00004 2.05177 A1 1.54670 0.00000 0.00000 -0.00012 -0.00012 1.54658 A2 2.36822 0.00000 0.00000 -0.00002 -0.00002 2.36820 A3 1.54647 0.00000 0.00000 0.00001 0.00001 1.54648 A4 2.36835 0.00000 0.00000 0.00001 0.00001 2.36835 A5 2.36827 0.00000 0.00000 0.00013 0.00013 2.36841 A6 2.36837 0.00000 0.00000 -0.00002 -0.00002 2.36835 A7 1.61564 0.00000 0.00000 -0.00077 -0.00077 1.61486 A8 1.62196 0.00000 0.00000 0.00021 0.00021 1.62217 A9 2.00048 0.00000 0.00000 0.00062 0.00062 2.00110 A10 2.00039 0.00000 0.00000 0.00066 0.00066 2.00105 A11 1.77888 0.00000 0.00000 0.00067 0.00067 1.77955 A12 1.57525 0.00000 0.00000 0.00082 0.00082 1.57606 A13 1.77898 0.00000 0.00000 0.00060 0.00060 1.77958 A14 2.00039 0.00000 0.00000 0.00066 0.00066 2.00105 A15 2.00049 0.00000 0.00000 0.00061 0.00061 2.00110 A16 1.77899 0.00000 0.00000 0.00059 0.00059 1.77958 A17 1.57525 0.00000 0.00000 0.00081 0.00081 1.57607 A18 1.77887 0.00000 0.00000 0.00067 0.00067 1.77955 A19 1.99627 0.00000 0.00000 -0.00027 -0.00027 1.99600 A20 1.99617 0.00000 0.00000 -0.00022 -0.00022 1.99595 A21 1.56634 0.00000 0.00000 -0.00082 -0.00082 1.56552 A22 1.77176 0.00000 0.00000 -0.00042 -0.00042 1.77134 A23 1.77188 0.00000 0.00000 -0.00050 -0.00050 1.77138 A24 2.04044 0.00000 0.00000 -0.00014 -0.00014 2.04030 A25 2.04324 0.00000 0.00000 0.00017 0.00017 2.04341 A26 1.79210 0.00000 0.00000 -0.00030 -0.00030 1.79180 A27 1.79439 0.00000 0.00000 0.00025 0.00025 1.79464 A28 1.57061 0.00000 0.00000 0.00011 0.00011 1.57072 A29 2.04063 0.00000 0.00000 -0.00026 -0.00026 2.04037 A30 2.04340 0.00000 0.00000 0.00007 0.00007 2.04347 A31 1.79235 0.00000 0.00000 -0.00044 -0.00044 1.79191 A32 1.79465 0.00000 0.00000 0.00010 0.00010 1.79475 A33 1.57099 0.00000 0.00000 -0.00012 -0.00012 1.57087 A34 2.04045 0.00000 0.00000 -0.00014 -0.00014 2.04031 A35 2.04322 0.00000 0.00000 0.00019 0.00019 2.04341 A36 1.79209 0.00000 0.00000 -0.00029 -0.00029 1.79180 A37 1.57061 0.00000 0.00000 0.00012 0.00012 1.57073 A38 1.79438 0.00000 0.00000 0.00025 0.00025 1.79464 A39 2.04063 0.00000 0.00000 -0.00026 -0.00026 2.04037 A40 2.04341 0.00000 0.00000 0.00006 0.00006 2.04347 A41 1.79235 0.00000 0.00000 -0.00044 -0.00044 1.79191 A42 1.57098 0.00000 0.00000 -0.00011 -0.00011 1.57087 A43 1.79464 0.00000 0.00000 0.00011 0.00011 1.79475 A44 1.99627 0.00000 0.00000 -0.00027 -0.00027 1.99600 A45 1.99617 0.00000 0.00000 -0.00021 -0.00021 1.99596 A46 1.56634 0.00000 0.00000 -0.00082 -0.00082 1.56552 A47 1.77188 0.00000 0.00000 -0.00050 -0.00050 1.77137 A48 1.77177 0.00000 0.00000 -0.00042 -0.00042 1.77134 A49 2.10388 0.00001 0.00000 0.00003 0.00003 2.10390 A50 2.10388 0.00001 0.00000 0.00004 0.00004 2.10392 A51 2.07543 -0.00001 0.00000 -0.00006 -0.00006 2.07537 A52 2.12941 -0.00002 0.00000 -0.00004 -0.00004 2.12937 A53 2.04676 -0.00002 0.00000 -0.00023 -0.00023 2.04653 A54 2.10701 0.00003 0.00000 0.00026 0.00026 2.10728 A55 2.12941 -0.00002 0.00000 -0.00004 -0.00004 2.12937 A56 2.04676 -0.00002 0.00000 -0.00022 -0.00022 2.04653 A57 2.10702 0.00003 0.00000 0.00026 0.00026 2.10728 A58 2.07822 0.00002 0.00000 0.00008 0.00008 2.07830 A59 2.08853 -0.00001 0.00000 -0.00002 -0.00002 2.08851 A60 2.11644 -0.00001 0.00000 -0.00006 -0.00006 2.11638 A61 2.07822 0.00002 0.00000 0.00008 0.00008 2.07830 A62 2.08852 -0.00001 0.00000 -0.00001 -0.00001 2.08851 A63 2.11644 -0.00001 0.00000 -0.00007 -0.00007 2.11638 A64 2.07569 0.00001 0.00000 -0.00003 -0.00003 2.07566 A65 2.10374 0.00000 0.00000 0.00002 0.00002 2.10376 A66 2.10375 0.00000 0.00000 0.00001 0.00001 2.10376 D1 -0.61552 0.00000 0.00000 0.00032 0.00032 -0.61520 D2 0.61773 0.00000 0.00000 0.00022 0.00022 0.61796 D3 2.52610 0.00000 0.00000 0.00030 0.00030 2.52640 D4 -2.52383 0.00000 0.00000 0.00020 0.00020 -2.52363 D5 0.61561 0.00000 0.00000 -0.00036 -0.00036 0.61525 D6 -0.61787 0.00000 0.00000 -0.00014 -0.00014 -0.61801 D7 -2.52602 0.00000 0.00000 -0.00047 -0.00047 -2.52649 D8 2.52369 0.00000 0.00000 -0.00025 -0.00025 2.52343 D9 -0.61549 0.00000 0.00000 0.00029 0.00029 -0.61519 D10 0.61775 0.00000 0.00000 0.00021 0.00021 0.61796 D11 2.52608 0.00000 0.00000 0.00032 0.00032 2.52640 D12 -2.52387 0.00000 0.00000 0.00023 0.00023 -2.52363 D13 0.61563 0.00000 0.00000 -0.00038 -0.00038 0.61525 D14 -0.61786 0.00000 0.00000 -0.00015 -0.00015 -0.61801 D15 -2.52592 0.00000 0.00000 -0.00027 -0.00027 -2.52619 D16 2.52377 0.00000 0.00000 -0.00004 -0.00004 2.52373 D17 2.35242 0.00000 0.00000 0.00003 0.00003 2.35245 D18 -0.78917 0.00000 0.00000 0.00001 0.00001 -0.78916 D19 0.78311 0.00000 0.00000 0.00012 0.00012 0.78322 D20 -2.35849 0.00000 0.00000 0.00010 0.00010 -2.35839 D21 -0.78913 0.00000 0.00000 -0.00001 -0.00001 -0.78914 D22 2.35246 0.00000 0.00000 -0.00003 -0.00003 2.35244 D23 -2.35854 0.00000 0.00000 -0.00004 -0.00004 -2.35858 D24 0.78305 0.00000 0.00000 -0.00006 -0.00006 0.78300 D25 -0.59395 0.00000 0.00000 -0.00027 -0.00027 -0.59422 D26 0.59383 0.00000 0.00000 0.00036 0.00036 0.59419 D27 0.59384 0.00000 0.00000 0.00035 0.00035 0.59419 D28 -0.59394 0.00000 0.00000 -0.00028 -0.00029 -0.59422 D29 0.59083 0.00000 0.00000 -0.00015 -0.00015 0.59067 D30 -0.59072 0.00000 0.00000 0.00008 0.00008 -0.59064 D31 0.59082 0.00000 0.00000 -0.00016 -0.00016 0.59067 D32 -0.59073 0.00000 0.00000 0.00009 0.00009 -0.59064 D33 -1.01573 0.00000 0.00000 -0.00014 -0.00014 -1.01587 D34 -0.00090 0.00000 0.00000 -0.00040 -0.00040 -0.00131 D35 0.00254 0.00000 0.00000 0.00022 0.00022 0.00276 D36 1.01736 0.00000 0.00000 -0.00004 -0.00004 1.01732 D37 1.50814 0.00000 0.00000 0.00020 0.00020 1.50834 D38 0.40768 0.00000 0.00000 0.00027 0.00027 0.40795 D39 0.43515 0.00000 0.00000 -0.00045 -0.00045 0.43471 D40 -0.66530 0.00000 0.00000 -0.00038 -0.00038 -0.66568 D41 -1.50822 0.00000 0.00000 -0.00018 -0.00018 -1.50840 D42 -0.40751 0.00000 0.00000 -0.00041 -0.00041 -0.40792 D43 -0.43526 0.00000 0.00000 0.00050 0.00050 -0.43476 D44 0.66545 0.00000 0.00000 0.00027 0.00027 0.66572 D45 -0.00254 0.00000 0.00000 -0.00022 -0.00022 -0.00276 D46 -1.01739 0.00000 0.00000 0.00005 0.00005 -1.01734 D47 1.01575 0.00000 0.00000 0.00014 0.00014 1.01589 D48 0.00090 0.00000 0.00000 0.00041 0.00041 0.00131 D49 1.01576 0.00000 0.00000 0.00014 0.00014 1.01590 D50 0.00091 0.00000 0.00000 0.00041 0.00041 0.00132 D51 -0.00254 0.00000 0.00000 -0.00022 -0.00022 -0.00276 D52 -1.01739 0.00000 0.00000 0.00005 0.00005 -1.01734 D53 -1.50820 0.00000 0.00000 -0.00019 -0.00019 -1.50839 D54 -0.40751 0.00000 0.00000 -0.00040 -0.00040 -0.40791 D55 -0.43524 0.00000 0.00000 0.00048 0.00048 -0.43476 D56 0.66546 0.00000 0.00000 0.00026 0.00026 0.66572 D57 1.50810 0.00000 0.00000 0.00023 0.00023 1.50833 D58 0.40766 0.00000 0.00000 0.00028 0.00028 0.40794 D59 0.43512 0.00000 0.00000 -0.00042 -0.00042 0.43470 D60 -0.66532 0.00000 0.00000 -0.00037 -0.00037 -0.66569 D61 0.00254 0.00000 0.00000 0.00022 0.00022 0.00276 D62 1.01735 0.00000 0.00000 -0.00004 -0.00004 1.01732 D63 -1.01573 0.00000 0.00000 -0.00014 -0.00014 -1.01587 D64 -0.00091 0.00000 0.00000 -0.00040 -0.00040 -0.00131 D65 -1.50504 0.00000 0.00000 -0.00001 -0.00001 -1.50504 D66 -0.40447 0.00000 0.00000 0.00016 0.00016 -0.40431 D67 -0.43754 0.00000 0.00000 -0.00044 -0.00044 -0.43798 D68 0.66303 0.00000 0.00000 -0.00027 -0.00027 0.66276 D69 1.50514 0.00000 0.00000 -0.00004 -0.00004 1.50510 D70 0.40432 0.00000 0.00000 -0.00004 -0.00004 0.40427 D71 0.43766 0.00000 0.00000 0.00036 0.00036 0.43803 D72 -0.66316 0.00000 0.00000 0.00036 0.00036 -0.66280 D73 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D74 1.02222 0.00000 0.00000 -0.00003 -0.00003 1.02219 D75 -1.02224 0.00000 0.00000 0.00008 0.00008 -1.02216 D76 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D77 -1.02357 0.00000 0.00000 -0.00003 -0.00003 -1.02360 D78 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D79 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D80 1.02357 0.00000 0.00000 0.00000 0.00000 1.02358 D81 1.02357 0.00000 0.00000 0.00000 0.00000 1.02357 D82 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D83 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D84 -1.02356 0.00000 0.00000 -0.00004 -0.00004 -1.02360 D85 -0.00007 0.00000 0.00000 0.00007 0.00006 -0.00001 D86 1.02223 0.00000 0.00000 -0.00004 -0.00004 1.02219 D87 -1.02224 0.00000 0.00000 0.00008 0.00008 -1.02216 D88 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D89 -1.50504 0.00000 0.00000 0.00000 0.00000 -1.50504 D90 -0.43754 0.00000 0.00000 -0.00043 -0.00043 -0.43797 D91 -0.40447 0.00000 0.00000 0.00017 0.00017 -0.40430 D92 0.66303 0.00000 0.00000 -0.00026 -0.00026 0.66277 D93 1.50514 0.00000 0.00000 -0.00004 -0.00004 1.50510 D94 0.43767 0.00000 0.00000 0.00036 0.00036 0.43803 D95 0.40432 0.00000 0.00000 -0.00005 -0.00005 0.40427 D96 -0.66315 0.00000 0.00000 0.00035 0.00035 -0.66280 D97 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D98 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D99 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D100 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D101 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D102 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D103 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D106 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D107 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D108 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D109 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D111 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D112 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D113 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D114 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D115 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D116 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D117 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D118 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D119 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14157 D120 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002109 0.001800 NO RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-1.108992D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 21 05:20:09 2008, MaxMem= 6291456 cpu: 0.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000124 -0.000035 0.137926 2 47 0 -0.000516 0.000139 6.648326 3 47 0 2.090065 0.001138 4.648135 4 47 0 -2.090854 -0.000975 4.647892 5 47 0 0.000718 -2.101428 4.652155 6 47 0 1.460836 -1.461694 2.255451 7 47 0 -1.459721 -1.463105 2.255331 8 47 0 -1.461338 1.461723 2.255188 9 47 0 1.459212 1.463143 2.255429 10 47 0 -0.001514 2.101590 4.652048 11 7 0 0.000171 -0.000257 -2.078513 12 6 0 -1.176971 -0.004486 -2.773356 13 6 0 1.177489 0.003851 -2.773058 14 6 0 -1.212480 -0.004744 -4.174449 15 1 0 -2.095080 -0.007690 -2.195415 16 6 0 1.213351 0.003863 -4.174143 17 1 0 2.095451 0.007158 -2.194886 18 6 0 0.000526 -0.000502 -4.889811 19 1 0 -2.168436 -0.008196 -4.687268 20 1 0 2.169436 0.007227 -4.686721 21 1 0 0.000664 -0.000596 -5.975560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.510399 0.000000 3 Ag 4.971004 2.893318 0.000000 4 Ag 4.971011 2.893311 4.180920 0.000000 5 Ag 4.979369 2.898496 2.964147 2.964219 0.000000 6 Ag 2.958844 4.854879 2.874151 4.524597 2.878436 7 Ag 2.958783 4.854767 4.524433 2.874109 2.878386 8 Ag 2.958832 4.854883 4.524596 2.874162 4.536420 9 Ag 2.958778 4.854764 2.874105 4.524433 4.536262 10 Ag 4.979370 2.898486 2.964222 2.964143 4.203018 11 N 2.216439 8.726839 7.043824 7.043927 7.051015 12 C 3.140152 9.494848 8.108766 7.477307 7.805276 13 C 3.140162 9.494745 7.477093 8.108798 7.807099 14 C 4.479555 10.890424 9.420448 8.865961 9.152971 15 H 3.135822 9.088399 8.021826 6.843312 7.460920 16 C 4.479562 10.890331 8.865733 9.420515 9.154577 17 H 3.135841 9.088207 6.843026 8.021772 7.464316 18 C 5.027737 11.538136 9.764148 9.764305 9.770517 19 H 5.290004 11.541041 10.260832 9.335485 9.813851 20 H 5.290015 11.540885 9.335196 10.260855 9.816536 21 H 6.113486 12.623885 10.827211 10.827381 10.833366 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.920556 0.000000 8 Ag 4.133457 2.924828 0.000000 9 Ag 2.924838 4.133170 2.920550 0.000000 10 Ag 4.536423 4.536262 2.878447 2.878388 0.000000 11 N 4.801310 4.801396 4.801496 4.801394 7.051115 12 C 5.862625 5.243587 5.245654 5.864475 7.807297 13 C 5.245380 5.864429 5.862770 5.243528 7.805304 14 C 7.114277 6.597728 6.599447 7.115895 9.154788 15 H 5.879530 4.725574 4.729553 5.882716 7.464572 16 C 6.599150 7.115858 7.114466 6.597676 9.153032 17 H 4.729245 5.882631 5.879598 4.725462 7.460858 18 C 7.437899 7.438049 7.438156 7.438042 9.770663 19 H 7.967786 7.128724 7.131504 7.970301 9.816801 20 H 7.131171 7.970240 7.967947 7.128643 9.813867 21 H 8.486250 8.486413 8.486521 8.486405 10.833524 11 12 13 14 15 11 N 0.000000 12 C 1.366927 0.000000 13 C 1.366926 2.354475 0.000000 14 C 2.421465 1.401544 2.770546 0.000000 15 H 2.098523 1.084873 3.323178 2.166926 0.000000 16 C 2.421464 2.770544 1.401543 2.425846 3.855024 17 H 2.098522 3.323178 1.084873 3.855026 4.190557 18 C 2.811298 2.421961 2.421962 1.408241 3.413412 19 H 3.392421 2.155476 3.854809 1.084825 2.492933 20 H 3.392420 3.854808 2.155476 3.420515 4.938919 21 H 3.897047 3.411884 3.411884 2.171574 4.322232 16 17 18 19 20 16 C 0.000000 17 H 2.166927 0.000000 18 C 1.408241 3.413413 0.000000 19 H 3.420515 4.938921 2.178412 0.000000 20 H 1.084825 2.492933 2.178411 4.337899 0.000000 21 H 2.171574 4.322232 1.085749 2.522845 2.522843 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1332782 0.0564324 0.0559679 Leave Link 202 at Mon Jul 21 05:20:09 2008, MaxMem= 6291456 cpu: 0.1 (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. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 115 alpha electrons 115 beta electrons nuclear repulsion energy 3282.1396965080 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= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 21 05:20:09 2008, MaxMem= 6291456 cpu: 0.0 (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= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 271842 NUsed= 281230 NTot= 281262 NSgBfM= 304 304 304 304. Leave Link 302 at Mon Jul 21 05:20:59 2008, MaxMem= 6291456 cpu: 49.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 21 05:21:00 2008, MaxMem= 6291456 cpu: 0.1 (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 Mon Jul 21 05:21:02 2008, MaxMem= 6291456 cpu: 0.6 (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. 281229 words used for storage of precomputed grid. IEnd= 625027 IEndB= 625027 NGot= 6291456 MDV= 5775790 LenX= 5775790 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. E= -1705.81037731152 DIIS: error= 2.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1705.81037731152 IErMin= 1 ErrMin= 2.40D-05 ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 6.31D-08 BMatP= 6.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=5.98D-06 MaxDP=1.19D-04 OVMax= 1.23D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.98D-06 CP: 1.00D+00 E= -1705.81037742613 Delta-E= -0.000000114605 Rises=F Damp=F DIIS: error= 9.84D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1705.81037742613 IErMin= 2 ErrMin= 9.84D-06 ErrMax= 9.84D-06 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 6.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D+00 0.817D+00 Coeff: 0.183D+00 0.817D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=7.14D-05 DE=-1.15D-07 OVMax= 1.16D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 9.97D-01 E= -1705.81037740184 Delta-E= 0.000000024285 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1705.81037742613 IErMin= 2 ErrMin= 9.84D-06 ErrMax= 1.90D-05 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.862D-02 0.620D+00 0.389D+00 Coeff: -0.862D-02 0.620D+00 0.389D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.75D-07 MaxDP=5.08D-05 DE= 2.43D-08 OVMax= 1.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.70D-07 CP: 1.00D+00 1.03D+00 3.79D-01 E= -1705.81037743604 Delta-E= -0.000000034202 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1705.81037743604 IErMin= 4 ErrMin= 3.32D-06 ErrMax= 3.32D-06 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.344D+00 0.262D+00 0.409D+00 Coeff: -0.145D-01 0.344D+00 0.262D+00 0.409D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=9.06D-06 DE=-3.42D-08 OVMax= 2.85D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 1.00D+00 1.03D+00 4.68D-01 6.20D-01 E= -1705.81037743866 Delta-E= -0.000000002614 Rises=F Damp=F DIIS: error= 5.34D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1705.81037743866 IErMin= 5 ErrMin= 5.34D-07 ErrMax= 5.34D-07 EMaxC= 1.00D-01 BMatC= 9.43D-11 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-02 0.123D+00 0.114D+00 0.243D+00 0.527D+00 Coeff: -0.685D-02 0.123D+00 0.114D+00 0.243D+00 0.527D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=9.52D-08 MaxDP=2.44D-06 DE=-2.61D-09 OVMax= 9.17D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.60D-08 CP: 1.00D+00 1.03D+00 4.37D-01 6.63D-01 6.73D-01 E= -1705.81037743975 Delta-E= -0.000000001096 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1705.81037743975 IErMin= 6 ErrMin= 3.40D-07 ErrMax= 3.40D-07 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 9.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-02 0.230D-01 0.341D-01 0.889D-01 0.355D+00 0.502D+00 Coeff: -0.248D-02 0.230D-01 0.341D-01 0.889D-01 0.355D+00 0.502D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.79D-08 MaxDP=1.02D-06 DE=-1.10D-09 OVMax= 4.25D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 1.03D+00 4.56D-01 6.49D-01 7.25D-01 CP: 7.70D-01 E= -1705.81037743912 Delta-E= 0.000000000637 Rises=F Damp=F DIIS: error= 9.94D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1705.81037743975 IErMin= 7 ErrMin= 9.94D-08 ErrMax= 9.94D-08 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 1.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03-0.850D-02-0.406D-03 0.817D-02 0.114D+00 0.283D+00 Coeff-Com: 0.604D+00 Coeff: -0.139D-03-0.850D-02-0.406D-03 0.817D-02 0.114D+00 0.283D+00 Coeff: 0.604D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=2.88D-07 DE= 6.37D-10 OVMax= 6.10D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 8.71D-09 CP: 1.00D+00 1.03D+00 4.58D-01 6.60D-01 7.43D-01 CP: 7.88D-01 8.11D-01 E= -1705.81037744147 Delta-E= -0.000000002350 Rises=F Damp=F DIIS: error= 4.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1705.81037744147 IErMin= 8 ErrMin= 4.21D-08 ErrMax= 4.21D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 1.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-03-0.598D-02-0.456D-02-0.578D-02 0.688D-02 0.616D-01 Coeff-Com: 0.228D+00 0.720D+00 Coeff: 0.211D-03-0.598D-02-0.456D-02-0.578D-02 0.688D-02 0.616D-01 Coeff: 0.228D+00 0.720D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.72D-09 MaxDP=8.92D-08 DE=-2.35D-09 OVMax= 3.57D-07 SCF Done: E(RB+HF-LYP) = -1705.81037744 A.U. after 8 cycles Convg = 0.3719D-08 -V/T = 3.1682 S**2 = 0.0000 KE= 7.867318883052D+02 PE=-1.021661514693D+04 EE= 4.441933184676D+03 Leave Link 502 at Mon Jul 21 05:38:30 2008, MaxMem= 6291456 cpu: 1038.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 115 NBE= 115 NFC= 0 NFV= 0 NROrb= 284 NOA= 115 NOB= 115 NVA= 169 NVB= 169 **** Warning!!: The largest alpha MO coefficient is 0.11220330D+02 **** Warning!!: The smallest alpha delta epsilon is 0.93220093D-01 Leave Link 801 at Mon Jul 21 05:38:30 2008, MaxMem= 6291456 cpu: 0.0 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6770 LenP2D= 27980. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jul 21 05:39:49 2008, MaxMem= 6291456 cpu: 78.0 (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 Mon Jul 21 05:39:49 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291286. G2DrvN: will do 11 centers at a time, making 2 passes doing MaxLOS=2. G2DrvN: IPasSy=1 do centers 0 through 10. Symmetry 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. G2DrvN: IPasSy=1 do centers 11 through 21. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jul 21 07:00:05 2008, MaxMem= 6291456 cpu: 4814.7 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT 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= 6291265 using IRadAn= 2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 66 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 64 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 60 vectors were produced by pass 5. 36 vectors were produced by pass 6. 4 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.65D-15 Conv= 1.00D-12. Inverted reduced A of dimension 425 with in-core refinement. Isotropic polarizability for W= 0.000000 388.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jul 21 09:29:13 2008, MaxMem= 6291456 cpu: 8891.2 (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= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41439. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Jul 21 09:32:13 2008, MaxMem= 6291456 cpu: 179.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 21 09:32:13 2008, MaxMem= 6291456 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. Leave Link 703 at Mon Jul 21 10:59:04 2008, MaxMem= 6291456 cpu: 5209.5 (Enter /share/apps//g03/l716.exe) Dipole =-7.15809239D-04-1.53880074D-04 8.03455609D+00 Polarizability= 3.39429360D+02 9.92998504D-02 3.08282719D+02 -9.39457682D-03 8.80880324D-03 5.19144834D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000002 0.000000001 0.000000028 2 47 -0.000000012 0.000000017 0.000000082 3 47 -0.000000007 -0.000000345 0.000000000 4 47 -0.000000008 0.000000368 -0.000000007 5 47 -0.000000368 -0.000000026 -0.000000007 6 47 -0.000000245 -0.000000260 -0.000000009 7 47 -0.000000268 0.000000250 -0.000000009 8 47 0.000000238 0.000000271 -0.000000019 9 47 0.000000261 -0.000000238 -0.000000011 10 47 0.000000351 0.000000046 -0.000000015 11 7 0.000000010 -0.000000004 0.000000017 12 6 -0.000000049 0.000000197 0.000000027 13 6 0.000000052 -0.000000208 0.000000029 14 6 0.000000028 0.000000200 -0.000000037 15 1 -0.000000004 0.000000357 -0.000000004 16 6 -0.000000017 -0.000000218 -0.000000028 17 1 0.000000008 -0.000000365 0.000000002 18 6 0.000000011 -0.000000010 -0.000000060 19 1 -0.000000015 0.000000364 -0.000000013 20 1 0.000000028 -0.000000384 -0.000000005 21 1 0.000000009 -0.000000013 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000384 RMS 0.000000168 Leave Link 716 at Mon Jul 21 10:59:05 2008, MaxMem= 6291456 cpu: 0.2 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000056 RMS 0.000000010 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.36D+00 RLast= 4.89D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00064 0.00077 0.00112 0.00225 0.00367 Eigenvalues --- 0.00368 0.00415 0.00502 0.00510 0.00535 Eigenvalues --- 0.00591 0.00632 0.00661 0.00661 0.00674 Eigenvalues --- 0.00686 0.00903 0.00904 0.01119 0.01364 Eigenvalues --- 0.01442 0.01475 0.01568 0.01572 0.01587 Eigenvalues --- 0.01630 0.01642 0.01717 0.01754 0.02171 Eigenvalues --- 0.02275 0.02590 0.02745 0.02942 0.03142 Eigenvalues --- 0.03148 0.06309 0.06513 0.11224 0.11807 Eigenvalues --- 0.12493 0.13052 0.13446 0.19555 0.20914 Eigenvalues --- 0.21013 0.30105 0.36827 0.36856 0.37045 Eigenvalues --- 0.37137 0.37179 0.41216 0.41502 0.48072 Eigenvalues --- 0.48959 0.513941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quintic linear search produced a step of 0.00061. Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.59141 0.00000 0.00000 0.00000 0.00000 5.59141 R2 5.59129 0.00000 0.00000 0.00000 0.00000 5.59129 R3 5.59138 0.00000 0.00000 0.00000 0.00000 5.59138 R4 5.59128 0.00000 0.00000 0.00000 0.00000 5.59128 R5 4.18846 0.00000 0.00000 0.00000 0.00000 4.18846 R6 5.46758 0.00000 0.00000 0.00000 0.00000 5.46758 R7 5.46757 0.00000 0.00000 0.00000 0.00000 5.46757 R8 5.47736 0.00000 0.00000 0.00000 0.00000 5.47737 R9 5.47734 0.00000 0.00000 0.00000 0.00000 5.47735 R10 5.60143 0.00000 0.00000 0.00000 0.00000 5.60143 R11 5.43136 0.00000 0.00000 0.00000 0.00000 5.43136 R12 5.43127 0.00000 0.00000 0.00000 0.00000 5.43127 R13 5.60157 0.00000 0.00000 0.00000 0.00000 5.60157 R14 5.60156 0.00000 0.00000 0.00000 0.00000 5.60156 R15 5.43128 0.00000 0.00000 0.00000 0.00000 5.43128 R16 5.43138 0.00000 0.00000 0.00000 0.00000 5.43138 R17 5.60142 0.00000 0.00000 0.00000 0.00000 5.60142 R18 5.43946 0.00000 0.00000 0.00000 0.00000 5.43946 R19 5.43936 0.00000 0.00000 0.00000 0.00000 5.43936 R20 5.51905 0.00000 0.00000 0.00000 0.00000 5.51905 R21 5.52714 0.00000 0.00000 0.00000 0.00000 5.52714 R22 5.52712 0.00000 0.00000 0.00000 0.00000 5.52713 R23 5.51904 0.00000 0.00000 0.00000 0.00000 5.51904 R24 5.43948 0.00000 0.00000 0.00000 0.00000 5.43948 R25 5.43937 0.00000 0.00000 0.00000 0.00000 5.43937 R26 2.58312 0.00000 0.00000 0.00000 0.00000 2.58312 R27 2.58312 0.00000 0.00000 0.00000 0.00000 2.58312 R28 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R29 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R30 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R31 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R32 2.66119 0.00000 0.00000 0.00000 0.00000 2.66119 R33 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R34 2.66119 0.00000 0.00000 0.00000 0.00000 2.66119 R35 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R36 2.05177 0.00000 0.00000 0.00000 0.00000 2.05177 A1 1.54658 0.00000 0.00000 0.00000 0.00000 1.54658 A2 2.36820 0.00000 0.00000 0.00000 0.00000 2.36820 A3 1.54648 0.00000 0.00000 0.00000 0.00000 1.54648 A4 2.36835 0.00000 0.00000 0.00000 0.00000 2.36835 A5 2.36841 0.00000 0.00000 0.00000 0.00000 2.36841 A6 2.36835 0.00000 0.00000 0.00000 0.00000 2.36835 A7 1.61486 0.00000 0.00000 0.00000 0.00000 1.61486 A8 1.62217 0.00000 0.00000 0.00000 0.00000 1.62217 A9 2.00110 0.00000 0.00000 0.00000 0.00000 2.00110 A10 2.00105 0.00000 0.00000 0.00000 0.00000 2.00105 A11 1.77955 0.00000 0.00000 0.00000 0.00000 1.77955 A12 1.57606 0.00000 0.00000 0.00000 0.00000 1.57607 A13 1.77958 0.00000 0.00000 0.00000 0.00000 1.77958 A14 2.00105 0.00000 0.00000 0.00000 0.00000 2.00105 A15 2.00110 0.00000 0.00000 0.00000 0.00000 2.00110 A16 1.77958 0.00000 0.00000 0.00000 0.00000 1.77958 A17 1.57607 0.00000 0.00000 0.00000 0.00000 1.57607 A18 1.77955 0.00000 0.00000 0.00000 0.00000 1.77955 A19 1.99600 0.00000 0.00000 0.00000 0.00000 1.99600 A20 1.99595 0.00000 0.00000 0.00000 0.00000 1.99595 A21 1.56552 0.00000 0.00000 0.00000 0.00000 1.56552 A22 1.77134 0.00000 0.00000 0.00000 0.00000 1.77134 A23 1.77138 0.00000 0.00000 0.00000 0.00000 1.77138 A24 2.04030 0.00000 0.00000 0.00000 0.00000 2.04030 A25 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 A26 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A27 1.79464 0.00000 0.00000 0.00000 0.00000 1.79464 A28 1.57072 0.00000 0.00000 0.00000 0.00000 1.57072 A29 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 A30 2.04347 0.00000 0.00000 0.00000 0.00000 2.04347 A31 1.79191 0.00000 0.00000 0.00000 0.00000 1.79191 A32 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A33 1.57087 0.00000 0.00000 0.00000 0.00000 1.57087 A34 2.04031 0.00000 0.00000 0.00000 0.00000 2.04031 A35 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 A36 1.79180 0.00000 0.00000 0.00000 0.00000 1.79180 A37 1.57073 0.00000 0.00000 0.00000 0.00000 1.57073 A38 1.79464 0.00000 0.00000 0.00000 0.00000 1.79464 A39 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 A40 2.04347 0.00000 0.00000 0.00000 0.00000 2.04347 A41 1.79191 0.00000 0.00000 0.00000 0.00000 1.79191 A42 1.57087 0.00000 0.00000 0.00000 0.00000 1.57087 A43 1.79475 0.00000 0.00000 0.00000 0.00000 1.79475 A44 1.99600 0.00000 0.00000 0.00000 0.00000 1.99600 A45 1.99596 0.00000 0.00000 0.00000 0.00000 1.99596 A46 1.56552 0.00000 0.00000 0.00000 0.00000 1.56552 A47 1.77137 0.00000 0.00000 0.00000 0.00000 1.77137 A48 1.77134 0.00000 0.00000 0.00000 0.00000 1.77134 A49 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A50 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A51 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A52 2.12937 0.00000 0.00000 0.00000 0.00000 2.12937 A53 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A54 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A55 2.12937 0.00000 0.00000 0.00000 0.00000 2.12937 A56 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 A57 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A58 2.07830 0.00000 0.00000 0.00000 0.00000 2.07830 A59 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A60 2.11638 0.00000 0.00000 0.00000 0.00000 2.11638 A61 2.07830 0.00000 0.00000 0.00000 0.00000 2.07830 A62 2.08851 0.00000 0.00000 0.00000 0.00000 2.08851 A63 2.11638 0.00000 0.00000 0.00000 0.00000 2.11638 A64 2.07566 0.00000 0.00000 0.00000 0.00000 2.07566 A65 2.10376 0.00000 0.00000 0.00000 0.00000 2.10376 A66 2.10376 0.00000 0.00000 0.00000 0.00000 2.10376 D1 -0.61520 0.00000 0.00000 0.00000 0.00000 -0.61520 D2 0.61796 0.00000 0.00000 0.00000 0.00000 0.61796 D3 2.52640 0.00000 0.00000 0.00000 0.00000 2.52640 D4 -2.52363 0.00000 0.00000 0.00000 0.00000 -2.52363 D5 0.61525 0.00000 0.00000 0.00000 0.00000 0.61525 D6 -0.61801 0.00000 0.00000 0.00000 0.00000 -0.61802 D7 -2.52649 0.00000 0.00000 0.00000 0.00000 -2.52649 D8 2.52343 0.00000 0.00000 0.00000 0.00000 2.52343 D9 -0.61519 0.00000 0.00000 0.00000 0.00000 -0.61519 D10 0.61796 0.00000 0.00000 0.00000 0.00000 0.61796 D11 2.52640 0.00000 0.00000 0.00000 0.00000 2.52640 D12 -2.52363 0.00000 0.00000 0.00000 0.00000 -2.52363 D13 0.61525 0.00000 0.00000 0.00000 0.00000 0.61525 D14 -0.61801 0.00000 0.00000 0.00000 0.00000 -0.61801 D15 -2.52619 0.00000 0.00000 0.00000 0.00000 -2.52619 D16 2.52373 0.00000 0.00000 0.00000 0.00000 2.52373 D17 2.35245 0.00000 0.00000 0.00000 0.00000 2.35245 D18 -0.78916 0.00000 0.00000 0.00000 0.00000 -0.78916 D19 0.78322 0.00000 0.00000 0.00000 0.00000 0.78322 D20 -2.35839 0.00000 0.00000 0.00000 0.00000 -2.35839 D21 -0.78914 0.00000 0.00000 0.00000 0.00000 -0.78914 D22 2.35244 0.00000 0.00000 0.00000 0.00000 2.35244 D23 -2.35858 0.00000 0.00000 0.00000 0.00000 -2.35858 D24 0.78300 0.00000 0.00000 0.00000 0.00000 0.78300 D25 -0.59422 0.00000 0.00000 0.00000 0.00000 -0.59422 D26 0.59419 0.00000 0.00000 0.00000 0.00000 0.59419 D27 0.59419 0.00000 0.00000 0.00000 0.00000 0.59419 D28 -0.59422 0.00000 0.00000 0.00000 0.00000 -0.59422 D29 0.59067 0.00000 0.00000 0.00000 0.00000 0.59067 D30 -0.59064 0.00000 0.00000 0.00000 0.00000 -0.59064 D31 0.59067 0.00000 0.00000 0.00000 0.00000 0.59067 D32 -0.59064 0.00000 0.00000 0.00000 0.00000 -0.59064 D33 -1.01587 0.00000 0.00000 0.00000 0.00000 -1.01587 D34 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D35 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D36 1.01732 0.00000 0.00000 0.00000 0.00000 1.01732 D37 1.50834 0.00000 0.00000 0.00000 0.00000 1.50834 D38 0.40795 0.00000 0.00000 0.00000 0.00000 0.40795 D39 0.43471 0.00000 0.00000 0.00000 0.00000 0.43471 D40 -0.66568 0.00000 0.00000 0.00000 0.00000 -0.66568 D41 -1.50840 0.00000 0.00000 0.00000 0.00000 -1.50840 D42 -0.40792 0.00000 0.00000 0.00000 0.00000 -0.40792 D43 -0.43476 0.00000 0.00000 0.00000 0.00000 -0.43476 D44 0.66572 0.00000 0.00000 0.00000 0.00000 0.66572 D45 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D46 -1.01734 0.00000 0.00000 0.00000 0.00000 -1.01734 D47 1.01589 0.00000 0.00000 0.00000 0.00000 1.01589 D48 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D49 1.01590 0.00000 0.00000 0.00000 0.00000 1.01590 D50 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D51 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D52 -1.01734 0.00000 0.00000 0.00000 0.00000 -1.01734 D53 -1.50839 0.00000 0.00000 0.00000 0.00000 -1.50839 D54 -0.40791 0.00000 0.00000 0.00000 0.00000 -0.40791 D55 -0.43476 0.00000 0.00000 0.00000 0.00000 -0.43476 D56 0.66572 0.00000 0.00000 0.00000 0.00000 0.66573 D57 1.50833 0.00000 0.00000 0.00000 0.00000 1.50833 D58 0.40794 0.00000 0.00000 0.00000 0.00000 0.40794 D59 0.43470 0.00000 0.00000 0.00000 0.00000 0.43470 D60 -0.66569 0.00000 0.00000 0.00000 0.00000 -0.66569 D61 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D62 1.01732 0.00000 0.00000 0.00000 0.00000 1.01732 D63 -1.01587 0.00000 0.00000 0.00000 0.00000 -1.01587 D64 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D65 -1.50504 0.00000 0.00000 0.00000 0.00000 -1.50504 D66 -0.40431 0.00000 0.00000 0.00000 0.00000 -0.40431 D67 -0.43798 0.00000 0.00000 0.00000 0.00000 -0.43798 D68 0.66276 0.00000 0.00000 0.00000 0.00000 0.66276 D69 1.50510 0.00000 0.00000 0.00000 0.00000 1.50510 D70 0.40427 0.00000 0.00000 0.00000 0.00000 0.40427 D71 0.43803 0.00000 0.00000 0.00000 0.00000 0.43803 D72 -0.66280 0.00000 0.00000 0.00000 0.00000 -0.66280 D73 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D74 1.02219 0.00000 0.00000 0.00000 0.00000 1.02219 D75 -1.02216 0.00000 0.00000 0.00000 0.00000 -1.02216 D76 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D77 -1.02360 0.00000 0.00000 0.00000 0.00000 -1.02360 D78 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D79 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D80 1.02358 0.00000 0.00000 0.00000 0.00000 1.02358 D81 1.02357 0.00000 0.00000 0.00000 0.00000 1.02357 D82 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D83 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D84 -1.02360 0.00000 0.00000 0.00000 0.00000 -1.02360 D85 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D86 1.02219 0.00000 0.00000 0.00000 0.00000 1.02219 D87 -1.02216 0.00000 0.00000 0.00000 0.00000 -1.02216 D88 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D89 -1.50504 0.00000 0.00000 0.00000 0.00000 -1.50504 D90 -0.43797 0.00000 0.00000 0.00000 0.00000 -0.43797 D91 -0.40430 0.00000 0.00000 0.00000 0.00000 -0.40430 D92 0.66277 0.00000 0.00000 0.00000 0.00000 0.66277 D93 1.50510 0.00000 0.00000 0.00000 0.00000 1.50510 D94 0.43803 0.00000 0.00000 0.00000 0.00000 0.43803 D95 0.40427 0.00000 0.00000 0.00000 0.00000 0.40427 D96 -0.66280 0.00000 0.00000 0.00000 0.00000 -0.66280 D97 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D98 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D99 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D100 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D101 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D102 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D103 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D108 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D109 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D110 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D111 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D112 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D114 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D115 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D116 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D117 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D118 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D119 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D120 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.268764D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.9588 -DE/DX = 0.0 ! ! R2 R(1,7) 2.9588 -DE/DX = 0.0 ! ! R3 R(1,8) 2.9588 -DE/DX = 0.0 ! ! R4 R(1,9) 2.9588 -DE/DX = 0.0 ! ! R5 R(1,11) 2.2164 -DE/DX = 0.0 ! ! R6 R(2,3) 2.8933 -DE/DX = 0.0 ! ! R7 R(2,4) 2.8933 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8985 -DE/DX = 0.0 ! ! R9 R(2,10) 2.8985 -DE/DX = 0.0 ! ! R10 R(3,5) 2.9641 -DE/DX = 0.0 ! ! R11 R(3,6) 2.8742 -DE/DX = 0.0 ! ! R12 R(3,9) 2.8741 -DE/DX = 0.0 ! ! R13 R(3,10) 2.9642 -DE/DX = 0.0 ! ! R14 R(4,5) 2.9642 -DE/DX = 0.0 ! ! R15 R(4,7) 2.8741 -DE/DX = 0.0 ! ! R16 R(4,8) 2.8742 -DE/DX = 0.0 ! ! R17 R(4,10) 2.9641 -DE/DX = 0.0 ! ! R18 R(5,6) 2.8784 -DE/DX = 0.0 ! ! R19 R(5,7) 2.8784 -DE/DX = 0.0 ! ! R20 R(6,7) 2.9206 -DE/DX = 0.0 ! ! R21 R(6,9) 2.9248 -DE/DX = 0.0 ! ! R22 R(7,8) 2.9248 -DE/DX = 0.0 ! ! R23 R(8,9) 2.9206 -DE/DX = 0.0 ! ! R24 R(8,10) 2.8784 -DE/DX = 0.0 ! ! R25 R(9,10) 2.8784 -DE/DX = 0.0 ! ! R26 R(11,12) 1.3669 -DE/DX = 0.0 ! ! R27 R(11,13) 1.3669 -DE/DX = 0.0 ! ! R28 R(12,14) 1.4015 -DE/DX = 0.0 ! ! R29 R(12,15) 1.0849 -DE/DX = 0.0 ! ! R30 R(13,16) 1.4015 -DE/DX = 0.0 ! ! R31 R(13,17) 1.0849 -DE/DX = 0.0 ! ! R32 R(14,18) 1.4082 -DE/DX = 0.0 ! ! R33 R(14,19) 1.0848 -DE/DX = 0.0 ! ! R34 R(16,18) 1.4082 -DE/DX = 0.0 ! ! R35 R(16,20) 1.0848 -DE/DX = 0.0 ! ! R36 R(18,21) 1.0857 -DE/DX = 0.0 ! ! A1 A(6,1,8) 88.6125 -DE/DX = 0.0 ! ! A2 A(6,1,11) 135.6878 -DE/DX = 0.0 ! ! A3 A(7,1,9) 88.6069 -DE/DX = 0.0 ! ! A4 A(7,1,11) 135.6965 -DE/DX = 0.0 ! ! A5 A(8,1,11) 135.6997 -DE/DX = 0.0 ! ! A6 A(9,1,11) 135.6966 -DE/DX = 0.0 ! ! A7 A(3,2,4) 92.5248 -DE/DX = 0.0 ! ! A8 A(5,2,10) 92.9436 -DE/DX = 0.0 ! ! A9 A(2,3,6) 114.6545 -DE/DX = 0.0 ! ! A10 A(2,3,9) 114.6516 -DE/DX = 0.0 ! ! A11 A(5,3,9) 101.9605 -DE/DX = 0.0 ! ! A12 A(5,3,10) 90.3019 -DE/DX = 0.0 ! ! A13 A(6,3,10) 101.9626 -DE/DX = 0.0 ! ! A14 A(2,4,7) 114.6519 -DE/DX = 0.0 ! ! A15 A(2,4,8) 114.6545 -DE/DX = 0.0 ! ! A16 A(5,4,8) 101.9623 -DE/DX = 0.0 ! ! A17 A(5,4,10) 90.302 -DE/DX = 0.0 ! ! A18 A(7,4,10) 101.9605 -DE/DX = 0.0 ! ! A19 A(2,5,6) 114.3623 -DE/DX = 0.0 ! ! A20 A(2,5,7) 114.3598 -DE/DX = 0.0 ! ! A21 A(3,5,4) 89.6978 -DE/DX = 0.0 ! ! A22 A(3,5,7) 101.4905 -DE/DX = 0.0 ! ! A23 A(4,5,6) 101.4926 -DE/DX = 0.0 ! ! A24 A(1,6,3) 116.9008 -DE/DX = 0.0 ! ! A25 A(1,6,5) 117.0787 -DE/DX = 0.0 ! ! A26 A(3,6,7) 102.6625 -DE/DX = 0.0 ! ! A27 A(5,6,9) 102.8251 -DE/DX = 0.0 ! ! A28 A(7,6,9) 89.9959 -DE/DX = 0.0 ! ! A29 A(1,7,4) 116.9044 -DE/DX = 0.0 ! ! A30 A(1,7,5) 117.0822 -DE/DX = 0.0 ! ! A31 A(4,7,6) 102.6687 -DE/DX = 0.0 ! ! A32 A(5,7,8) 102.8315 -DE/DX = 0.0 ! ! A33 A(6,7,8) 90.004 -DE/DX = 0.0 ! ! A34 A(1,8,4) 116.9011 -DE/DX = 0.0 ! ! A35 A(1,8,10) 117.0788 -DE/DX = 0.0 ! ! A36 A(4,8,9) 102.6623 -DE/DX = 0.0 ! ! A37 A(7,8,9) 89.9962 -DE/DX = 0.0 ! ! A38 A(7,8,10) 102.8251 -DE/DX = 0.0 ! ! A39 A(1,9,3) 116.9044 -DE/DX = 0.0 ! ! A40 A(1,9,10) 117.0824 -DE/DX = 0.0 ! ! A41 A(3,9,8) 102.6689 -DE/DX = 0.0 ! ! A42 A(6,9,8) 90.004 -DE/DX = 0.0 ! ! A43 A(6,9,10) 102.8314 -DE/DX = 0.0 ! ! A44 A(2,10,8) 114.3624 -DE/DX = 0.0 ! ! A45 A(2,10,9) 114.3599 -DE/DX = 0.0 ! ! A46 A(3,10,4) 89.6979 -DE/DX = 0.0 ! ! A47 A(3,10,8) 101.4923 -DE/DX = 0.0 ! ! A48 A(4,10,9) 101.4905 -DE/DX = 0.0 ! ! A49 A(1,11,12) 120.5447 -DE/DX = 0.0 ! ! A50 A(1,11,13) 120.5455 -DE/DX = 0.0 ! ! A51 A(12,11,13) 118.9098 -DE/DX = 0.0 ! ! A52 A(11,12,14) 122.0041 -DE/DX = 0.0 ! ! A53 A(11,12,15) 117.2578 -DE/DX = 0.0 ! ! A54 A(14,12,15) 120.7381 -DE/DX = 0.0 ! ! A55 A(11,13,16) 122.0041 -DE/DX = 0.0 ! ! A56 A(11,13,17) 117.2578 -DE/DX = 0.0 ! ! A57 A(16,13,17) 120.7381 -DE/DX = 0.0 ! ! A58 A(12,14,18) 119.0777 -DE/DX = 0.0 ! ! A59 A(12,14,19) 119.6628 -DE/DX = 0.0 ! ! A60 A(18,14,19) 121.2595 -DE/DX = 0.0 ! ! A61 A(13,16,18) 119.0778 -DE/DX = 0.0 ! ! A62 A(13,16,20) 119.6628 -DE/DX = 0.0 ! ! A63 A(18,16,20) 121.2594 -DE/DX = 0.0 ! ! A64 A(14,18,16) 118.9265 -DE/DX = 0.0 ! ! A65 A(14,18,21) 120.5367 -DE/DX = 0.0 ! ! A66 A(16,18,21) 120.5367 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -35.2484 -DE/DX = 0.0 ! ! D2 D(8,1,6,5) 35.4065 -DE/DX = 0.0 ! ! D3 D(11,1,6,3) 144.7518 -DE/DX = 0.0 ! ! D4 D(11,1,6,5) -144.5933 -DE/DX = 0.0 ! ! D5 D(9,1,7,4) 35.2511 -DE/DX = 0.0 ! ! D6 D(9,1,7,5) -35.4096 -DE/DX = 0.0 ! ! D7 D(11,1,7,4) -144.7574 -DE/DX = 0.0 ! ! D8 D(11,1,7,5) 144.5819 -DE/DX = 0.0 ! ! D9 D(6,1,8,4) -35.2479 -DE/DX = 0.0 ! ! D10 D(6,1,8,10) 35.4067 -DE/DX = 0.0 ! ! D11 D(11,1,8,4) 144.7518 -DE/DX = 0.0 ! ! D12 D(11,1,8,10) -144.5935 -DE/DX = 0.0 ! ! D13 D(7,1,9,3) 35.2514 -DE/DX = 0.0 ! ! D14 D(7,1,9,10) -35.4095 -DE/DX = 0.0 ! ! D15 D(11,1,9,3) -144.7402 -DE/DX = 0.0 ! ! D16 D(11,1,9,10) 144.599 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 134.7852 -DE/DX = 0.0 ! ! D18 D(6,1,11,13) -45.2157 -DE/DX = 0.0 ! ! D19 D(7,1,11,12) 44.8753 -DE/DX = 0.0 ! ! D20 D(7,1,11,13) -135.1256 -DE/DX = 0.0 ! ! D21 D(8,1,11,12) -45.2145 -DE/DX = 0.0 ! ! D22 D(8,1,11,13) 134.7847 -DE/DX = 0.0 ! ! D23 D(9,1,11,12) -135.1368 -DE/DX = 0.0 ! ! D24 D(9,1,11,13) 44.8623 -DE/DX = 0.0 ! ! D25 D(4,2,3,6) -34.0464 -DE/DX = 0.0 ! ! D26 D(4,2,3,9) 34.0447 -DE/DX = 0.0 ! ! D27 D(3,2,4,7) 34.0444 -DE/DX = 0.0 ! ! D28 D(3,2,4,8) -34.0463 -DE/DX = 0.0 ! ! D29 D(10,2,5,6) 33.8431 -DE/DX = 0.0 ! ! D30 D(10,2,5,7) -33.841 -DE/DX = 0.0 ! ! D31 D(5,2,10,8) 33.8427 -DE/DX = 0.0 ! ! D32 D(5,2,10,9) -33.8411 -DE/DX = 0.0 ! ! D33 D(9,3,5,4) -58.2051 -DE/DX = 0.0 ! ! D34 D(9,3,5,7) -0.0749 -DE/DX = 0.0 ! ! D35 D(10,3,5,4) 0.158 -DE/DX = 0.0 ! ! D36 D(10,3,5,7) 58.2882 -DE/DX = 0.0 ! ! D37 D(2,3,6,1) 86.4214 -DE/DX = 0.0 ! ! D38 D(2,3,6,7) 23.3737 -DE/DX = 0.0 ! ! D39 D(10,3,6,1) 24.9069 -DE/DX = 0.0 ! ! D40 D(10,3,6,7) -38.1409 -DE/DX = 0.0 ! ! D41 D(2,3,9,1) -86.4249 -DE/DX = 0.0 ! ! D42 D(2,3,9,8) -23.3721 -DE/DX = 0.0 ! ! D43 D(5,3,9,1) -24.91 -DE/DX = 0.0 ! ! D44 D(5,3,9,8) 38.1428 -DE/DX = 0.0 ! ! D45 D(5,3,10,4) -0.158 -DE/DX = 0.0 ! ! D46 D(5,3,10,8) -58.2894 -DE/DX = 0.0 ! ! D47 D(6,3,10,4) 58.2063 -DE/DX = 0.0 ! ! D48 D(6,3,10,8) 0.0749 -DE/DX = 0.0 ! ! D49 D(8,4,5,3) 58.2066 -DE/DX = 0.0 ! ! D50 D(8,4,5,6) 0.0754 -DE/DX = 0.0 ! ! D51 D(10,4,5,3) -0.158 -DE/DX = 0.0 ! ! D52 D(10,4,5,6) -58.2892 -DE/DX = 0.0 ! ! D53 D(2,4,7,1) -86.4245 -DE/DX = 0.0 ! ! D54 D(2,4,7,6) -23.3716 -DE/DX = 0.0 ! ! D55 D(10,4,7,1) -24.9097 -DE/DX = 0.0 ! ! D56 D(10,4,7,6) 38.1432 -DE/DX = 0.0 ! ! D57 D(2,4,8,1) 86.4211 -DE/DX = 0.0 ! ! D58 D(2,4,8,9) 23.3733 -DE/DX = 0.0 ! ! D59 D(5,4,8,1) 24.9064 -DE/DX = 0.0 ! ! D60 D(5,4,8,9) -38.1415 -DE/DX = 0.0 ! ! D61 D(5,4,10,3) 0.158 -DE/DX = 0.0 ! ! D62 D(5,4,10,9) 58.288 -DE/DX = 0.0 ! ! D63 D(7,4,10,3) -58.2051 -DE/DX = 0.0 ! ! D64 D(7,4,10,9) -0.0751 -DE/DX = 0.0 ! ! D65 D(2,5,6,1) -86.2326 -DE/DX = 0.0 ! ! D66 D(2,5,6,9) -23.1652 -DE/DX = 0.0 ! ! D67 D(4,5,6,1) -25.0942 -DE/DX = 0.0 ! ! D68 D(4,5,6,9) 37.9733 -DE/DX = 0.0 ! ! D69 D(2,5,7,1) 86.2358 -DE/DX = 0.0 ! ! D70 D(2,5,7,8) 23.1631 -DE/DX = 0.0 ! ! D71 D(3,5,7,1) 25.097 -DE/DX = 0.0 ! ! D72 D(3,5,7,8) -37.9756 -DE/DX = 0.0 ! ! D73 D(3,6,7,4) -0.0009 -DE/DX = 0.0 ! ! D74 D(3,6,7,8) 58.5672 -DE/DX = 0.0 ! ! D75 D(9,6,7,4) -58.5657 -DE/DX = 0.0 ! ! D76 D(9,6,7,8) 0.0023 -DE/DX = 0.0 ! ! D77 D(5,6,9,8) -58.6479 -DE/DX = 0.0 ! ! D78 D(5,6,9,10) 0.001 -DE/DX = 0.0 ! ! D79 D(7,6,9,8) -0.0023 -DE/DX = 0.0 ! ! D80 D(7,6,9,10) 58.6465 -DE/DX = 0.0 ! ! D81 D(5,7,8,9) 58.6462 -DE/DX = 0.0 ! ! D82 D(5,7,8,10) 0.0006 -DE/DX = 0.0 ! ! D83 D(6,7,8,9) -0.0023 -DE/DX = 0.0 ! ! D84 D(6,7,8,10) -58.648 -DE/DX = 0.0 ! ! D85 D(4,8,9,3) -0.0003 -DE/DX = 0.0 ! ! D86 D(4,8,9,6) 58.5673 -DE/DX = 0.0 ! ! D87 D(7,8,9,3) -58.5653 -DE/DX = 0.0 ! ! D88 D(7,8,9,6) 0.0023 -DE/DX = 0.0 ! ! D89 D(1,8,10,2) -86.2326 -DE/DX = 0.0 ! ! D90 D(1,8,10,3) -25.0941 -DE/DX = 0.0 ! ! D91 D(7,8,10,2) -23.1648 -DE/DX = 0.0 ! ! D92 D(7,8,10,3) 37.9738 -DE/DX = 0.0 ! ! D93 D(1,9,10,2) 86.2358 -DE/DX = 0.0 ! ! D94 D(1,9,10,4) 25.0971 -DE/DX = 0.0 ! ! D95 D(6,9,10,2) 23.163 -DE/DX = 0.0 ! ! D96 D(6,9,10,4) -37.9758 -DE/DX = 0.0 ! ! D97 D(1,11,12,14) 179.9996 -DE/DX = 0.0 ! ! D98 D(1,11,12,15) -0.0011 -DE/DX = 0.0 ! ! D99 D(13,11,12,14) 0.0004 -DE/DX = 0.0 ! ! D100 D(13,11,12,15) 179.9998 -DE/DX = 0.0 ! ! D101 D(1,11,13,16) -179.9987 -DE/DX = 0.0 ! ! D102 D(1,11,13,17) 0.0005 -DE/DX = 0.0 ! ! D103 D(12,11,13,16) 0.0004 -DE/DX = 0.0 ! ! D104 D(12,11,13,17) 179.9996 -DE/DX = 0.0 ! ! D105 D(11,12,14,18) -0.0008 -DE/DX = 0.0 ! ! D106 D(11,12,14,19) 179.9986 -DE/DX = 0.0 ! ! D107 D(15,12,14,18) 179.9998 -DE/DX = 0.0 ! ! D108 D(15,12,14,19) -0.0007 -DE/DX = 0.0 ! ! D109 D(11,13,16,18) -0.0008 -DE/DX = 0.0 ! ! D110 D(11,13,16,20) 179.9985 -DE/DX = 0.0 ! ! D111 D(17,13,16,18) -180.0 -DE/DX = 0.0 ! ! D112 D(17,13,16,20) -0.0007 -DE/DX = 0.0 ! ! D113 D(12,14,18,16) 0.0004 -DE/DX = 0.0 ! ! D114 D(12,14,18,21) -179.9995 -DE/DX = 0.0 ! ! D115 D(19,14,18,16) -179.999 -DE/DX = 0.0 ! ! D116 D(19,14,18,21) 0.001 -DE/DX = 0.0 ! ! D117 D(13,16,18,14) 0.0004 -DE/DX = 0.0 ! ! D118 D(13,16,18,21) -179.9997 -DE/DX = 0.0 ! ! D119 D(20,16,18,14) -179.999 -DE/DX = 0.0 ! ! D120 D(20,16,18,21) 0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 4 0.000 Angstoms. Leave Link 103 at Mon Jul 21 10:59:06 2008, MaxMem= 6291456 cpu: 0.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000124 -0.000035 0.137926 2 47 0 -0.000516 0.000139 6.648326 3 47 0 2.090065 0.001138 4.648135 4 47 0 -2.090854 -0.000975 4.647892 5 47 0 0.000718 -2.101428 4.652155 6 47 0 1.460836 -1.461694 2.255451 7 47 0 -1.459721 -1.463105 2.255331 8 47 0 -1.461338 1.461723 2.255188 9 47 0 1.459212 1.463143 2.255429 10 47 0 -0.001514 2.101590 4.652048 11 7 0 0.000171 -0.000257 -2.078513 12 6 0 -1.176971 -0.004486 -2.773356 13 6 0 1.177489 0.003851 -2.773058 14 6 0 -1.212480 -0.004744 -4.174449 15 1 0 -2.095080 -0.007690 -2.195415 16 6 0 1.213351 0.003863 -4.174143 17 1 0 2.095451 0.007158 -2.194886 18 6 0 0.000526 -0.000502 -4.889811 19 1 0 -2.168436 -0.008196 -4.687268 20 1 0 2.169436 0.007227 -4.686721 21 1 0 0.000664 -0.000596 -5.975560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.510399 0.000000 3 Ag 4.971004 2.893318 0.000000 4 Ag 4.971011 2.893311 4.180920 0.000000 5 Ag 4.979369 2.898496 2.964147 2.964219 0.000000 6 Ag 2.958844 4.854879 2.874151 4.524597 2.878436 7 Ag 2.958783 4.854767 4.524433 2.874109 2.878386 8 Ag 2.958832 4.854883 4.524596 2.874162 4.536420 9 Ag 2.958778 4.854764 2.874105 4.524433 4.536262 10 Ag 4.979370 2.898486 2.964222 2.964143 4.203018 11 N 2.216439 8.726839 7.043824 7.043927 7.051015 12 C 3.140152 9.494848 8.108766 7.477307 7.805276 13 C 3.140162 9.494745 7.477093 8.108798 7.807099 14 C 4.479555 10.890424 9.420448 8.865961 9.152971 15 H 3.135822 9.088399 8.021826 6.843312 7.460920 16 C 4.479562 10.890331 8.865733 9.420515 9.154577 17 H 3.135841 9.088207 6.843026 8.021772 7.464316 18 C 5.027737 11.538136 9.764148 9.764305 9.770517 19 H 5.290004 11.541041 10.260832 9.335485 9.813851 20 H 5.290015 11.540885 9.335196 10.260855 9.816536 21 H 6.113486 12.623885 10.827211 10.827381 10.833366 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.920556 0.000000 8 Ag 4.133457 2.924828 0.000000 9 Ag 2.924838 4.133170 2.920550 0.000000 10 Ag 4.536423 4.536262 2.878447 2.878388 0.000000 11 N 4.801310 4.801396 4.801496 4.801394 7.051115 12 C 5.862625 5.243587 5.245654 5.864475 7.807297 13 C 5.245380 5.864429 5.862770 5.243528 7.805304 14 C 7.114277 6.597728 6.599447 7.115895 9.154788 15 H 5.879530 4.725574 4.729553 5.882716 7.464572 16 C 6.599150 7.115858 7.114466 6.597676 9.153032 17 H 4.729245 5.882631 5.879598 4.725462 7.460858 18 C 7.437899 7.438049 7.438156 7.438042 9.770663 19 H 7.967786 7.128724 7.131504 7.970301 9.816801 20 H 7.131171 7.970240 7.967947 7.128643 9.813867 21 H 8.486250 8.486413 8.486521 8.486405 10.833524 11 12 13 14 15 11 N 0.000000 12 C 1.366927 0.000000 13 C 1.366926 2.354475 0.000000 14 C 2.421465 1.401544 2.770546 0.000000 15 H 2.098523 1.084873 3.323178 2.166926 0.000000 16 C 2.421464 2.770544 1.401543 2.425846 3.855024 17 H 2.098522 3.323178 1.084873 3.855026 4.190557 18 C 2.811298 2.421961 2.421962 1.408241 3.413412 19 H 3.392421 2.155476 3.854809 1.084825 2.492933 20 H 3.392420 3.854808 2.155476 3.420515 4.938919 21 H 3.897047 3.411884 3.411884 2.171574 4.322232 16 17 18 19 20 16 C 0.000000 17 H 2.166927 0.000000 18 C 1.408241 3.413413 0.000000 19 H 3.420515 4.938921 2.178412 0.000000 20 H 1.084825 2.492933 2.178411 4.337899 0.000000 21 H 2.171574 4.322232 1.085749 2.522845 2.522843 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N(2+) Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1332782 0.0564324 0.0559679 Leave Link 202 at Mon Jul 21 10:59:07 2008, MaxMem= 6291456 cpu: 0.1 (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 -- -14.58951 -10.45231 -10.45230 -10.42024 -10.41316 Alpha occ. eigenvalues -- -10.41314 -3.86779 -3.85975 -3.85839 -3.85833 Alpha occ. eigenvalues -- -3.85832 -3.85824 -3.85795 -3.85794 -3.85776 Alpha occ. eigenvalues -- -3.85775 -2.50699 -2.50686 -2.50681 -2.49960 Alpha occ. eigenvalues -- -2.49945 -2.49918 -2.49866 -2.49866 -2.49861 Alpha occ. eigenvalues -- -2.49831 -2.49817 -2.49796 -2.49765 -2.49700 Alpha occ. eigenvalues -- -2.49694 -2.49690 -2.49688 -2.49685 -2.49639 Alpha occ. eigenvalues -- -2.49636 -2.49636 -2.49632 -2.49546 -2.49505 Alpha occ. eigenvalues -- -2.49505 -2.49504 -2.49473 -2.49463 -2.49460 Alpha occ. eigenvalues -- -2.49436 -1.17564 -1.01599 -0.98320 -0.84972 Alpha occ. eigenvalues -- -0.84226 -0.74686 -0.69935 -0.67847 -0.64894 Alpha occ. eigenvalues -- -0.64270 -0.62733 -0.62219 -0.62046 -0.62015 Alpha occ. eigenvalues -- -0.61944 -0.61847 -0.61777 -0.61574 -0.61484 Alpha occ. eigenvalues -- -0.61477 -0.61461 -0.61299 -0.61138 -0.61005 Alpha occ. eigenvalues -- -0.60982 -0.60570 -0.60441 -0.60423 -0.59639 Alpha occ. eigenvalues -- -0.59585 -0.59563 -0.59545 -0.59519 -0.59514 Alpha occ. eigenvalues -- -0.58953 -0.58545 -0.58517 -0.58499 -0.58471 Alpha occ. eigenvalues -- -0.58287 -0.58091 -0.57733 -0.57715 -0.57479 Alpha occ. eigenvalues -- -0.57469 -0.56944 -0.56942 -0.56648 -0.56608 Alpha occ. eigenvalues -- -0.56604 -0.56575 -0.56523 -0.56513 -0.56248 Alpha occ. eigenvalues -- -0.56245 -0.55994 -0.55988 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