Entering Gaussian System, Link 0=/share/apps/g03/g03 Input=Ag10pyr.gjf Output=Ag10pyr.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/Ag10/Gau-13590.inp -scrdir=/home/vasiliy.znamenskiy/Ag10/ Entering Link 1 = /share/apps//g03/l1.exe PID= 13591. 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=Ag10pyr.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 13:29:39 2008, MaxMem= 1009254400 cpu: 6.3 (Enter /share/apps//g03/l101.exe) ------- Ag10pyr ------- Symbolic Z-matrix: Charge = 0 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 13:29:53 2008, MaxMem= 1009254400 cpu: 3.2 (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 13:30:05 2008, MaxMem= 1009254400 cpu: 2.3 (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 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 13:30:17 2008, MaxMem= 1009254400 cpu: 4.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 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 13:30:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 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 13:30:56 2008, MaxMem= 1009254400 cpu: 68.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 13:31:08 2008, MaxMem= 1009254400 cpu: 2.6 (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= 13303.6251501672 Leave Link 401 at Sun Jul 20 13:31:36 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= -1704.37575251794 DIIS: error= 2.01D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1704.37575251794 IErMin= 1 ErrMin= 2.01D-01 ErrMax= 2.01D-01 EMaxC= 1.00D-01 BMatC= 3.97D+00 BMatP= 3.97D+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= 0.036 Goal= None Shift= 0.000 GapD= 0.036 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.13D-02 MaxDP=9.20D-01 OVMax= 6.16D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.36D-03 CP: 9.68D-01 E= -1704.68155102931 Delta-E= -0.305798511364 Rises=F Damp=T DIIS: error= 1.77D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1704.68155102931 IErMin= 2 ErrMin= 1.77D-01 ErrMax= 1.77D-01 EMaxC= 1.00D-01 BMatC= 2.72D+00 BMatP= 3.97D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.326D+01 0.426D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.73D-02 MaxDP=1.08D+00 DE=-3.06D-01 OVMax= 4.66D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.12D-02 CP: 7.38D-01 3.00D+00 E= -1705.39144046606 Delta-E= -0.709889436752 Rises=F Damp=F DIIS: error= 6.16D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1705.39144046606 IErMin= 3 ErrMin= 6.16D-02 ErrMax= 6.16D-02 EMaxC= 1.00D-01 BMatC= 9.22D-01 BMatP= 2.72D+00 IDIUse=3 WtCom= 3.84D-01 WtEn= 6.16D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.451D+00-0.196D+00 0.745D+00 Coeff-En: 0.241D+00 0.678D-02 0.752D+00 Coeff: 0.322D+00-0.712D-01 0.750D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.06D-02 MaxDP=3.73D-01 DE=-7.10D-01 OVMax= 5.63D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.02D-02 CP: 7.78D-01 3.00D+00 7.76D-01 E= -1705.17587997326 Delta-E= 0.215560492797 Rises=F Damp=F DIIS: error= 4.75D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1705.39144046606 IErMin= 4 ErrMin= 4.75D-02 ErrMax= 4.75D-02 EMaxC= 1.00D-01 BMatC= 8.74D-01 BMatP= 9.22D-01 IDIUse=3 WtCom= 5.25D-01 WtEn= 4.75D-01 Coeff-Com: 0.138D+01-0.152D+01 0.674D+00 0.463D+00 Coeff-En: 0.000D+00 0.000D+00 0.548D+00 0.452D+00 Coeff: 0.725D+00-0.797D+00 0.614D+00 0.458D+00 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=8.96D-03 MaxDP=4.67D-01 DE= 2.16D-01 OVMax= 4.90D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.11D-03 CP: 7.55D-01 3.00D+00 9.66D-01 2.54D-01 E= -1706.19246878934 Delta-E= -1.016588816076 Rises=F Damp=F DIIS: error= 1.91D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.19246878934 IErMin= 5 ErrMin= 1.91D-02 ErrMax= 1.91D-02 EMaxC= 1.00D-01 BMatC= 6.10D-02 BMatP= 8.74D-01 IDIUse=3 WtCom= 8.09D-01 WtEn= 1.91D-01 Coeff-Com: -0.203D+00 0.229D+00 0.135D+00 0.150D+00 0.689D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.261D-01 0.974D+00 Coeff: -0.164D+00 0.185D+00 0.109D+00 0.127D+00 0.743D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.41D-03 MaxDP=1.52D-01 DE=-1.02D+00 OVMax= 2.18D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.39D-03 CP: 7.49D-01 3.00D+00 9.44D-01 4.06D-01 5.54D-01 E= -1706.20304077434 Delta-E= -0.010571985004 Rises=F Damp=F DIIS: error= 1.98D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.20304077434 IErMin= 5 ErrMin= 1.91D-02 ErrMax= 1.98D-02 EMaxC= 1.00D-01 BMatC= 4.82D-02 BMatP= 6.10D-02 IDIUse=3 WtCom= 8.09D-01 WtEn= 1.91D-01 Coeff-Com: -0.409D+00 0.459D+00-0.182D-01 0.564D-02 0.572D+00 0.391D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.473D+00 0.527D+00 Coeff: -0.331D+00 0.371D+00-0.147D-01 0.457D-02 0.553D+00 0.417D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.16D-03 MaxDP=8.33D-02 DE=-1.06D-02 OVMax= 1.43D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 7.68D-04 CP: 7.49D-01 3.00D+00 9.67D-01 2.99D-01 8.03D-01 CP: 4.47D-01 E= -1706.26957598583 Delta-E= -0.066535211486 Rises=F Damp=F DIIS: error= 4.68D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.26957598583 IErMin= 7 ErrMin= 4.68D-03 ErrMax= 4.68D-03 EMaxC= 1.00D-01 BMatC= 4.20D-03 BMatP= 4.82D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.68D-02 Coeff-Com: -0.314D+00 0.354D+00-0.387D-01-0.159D-01 0.268D+00 0.261D+00 Coeff-Com: 0.485D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.868D-01 Coeff-En: 0.913D+00 Coeff: -0.299D+00 0.338D+00-0.369D-01-0.152D-01 0.255D+00 0.253D+00 Coeff: 0.505D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=5.37D-04 MaxDP=1.39D-02 DE=-6.65D-02 OVMax= 2.84D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 2.36D-04 CP: 7.50D-01 3.00D+00 9.62D-01 3.00D-01 7.86D-01 CP: 5.28D-01 4.39D-01 E= -1706.27510822145 Delta-E= -0.005532235624 Rises=F Damp=F DIIS: error= 3.94D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.27510822145 IErMin= 8 ErrMin= 3.94D-03 ErrMax= 3.94D-03 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 4.20D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.94D-02 Coeff-Com: -0.179D+00 0.203D+00-0.243D-01 0.569D-03-0.274D-01-0.329D-01 Coeff-Com: 0.104D+00 0.956D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.172D+00 0.195D+00-0.233D-01 0.547D-03-0.263D-01-0.316D-01 Coeff: 0.100D+00 0.958D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=1.91D-04 MaxDP=1.76D-02 DE=-5.53D-03 OVMax= 1.57D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 1.18D-04 CP: 7.50D-01 3.00D+00 9.59D-01 3.03D-01 7.73D-01 CP: 5.30D-01 5.53D-01 1.43D+00 E= -1706.27652388753 Delta-E= -0.001415666073 Rises=F Damp=F DIIS: error= 2.17D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.27652388753 IErMin= 9 ErrMin= 2.17D-03 ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 4.30D-04 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: -0.896D-01 0.101D+00-0.106D-01 0.282D-02-0.466D-01-0.515D-01 Coeff-Com: -0.402D-01 0.250D+00 0.884D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.877D-01 0.992D-01-0.104D-01 0.276D-02-0.455D-01-0.504D-01 Coeff: -0.393D-01 0.245D+00 0.886D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=8.36D-05 MaxDP=6.10D-03 DE=-1.42D-03 OVMax= 3.14D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 4.48D-05 CP: 7.50D-01 3.00D+00 9.58D-01 3.03D-01 7.64D-01 CP: 5.33D-01 5.48D-01 1.67D+00 1.11D+00 E= -1706.27682799990 Delta-E= -0.000304112375 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.27682799990 IErMin=10 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 1.55D-04 BMatP= 4.30D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.106D-01 0.120D-01-0.665D-03 0.106D-02-0.950D-02-0.672D-02 Coeff-Com: -0.767D-01-0.453D+00 0.631D+00 0.913D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.105D-01 0.119D-01-0.657D-03 0.104D-02-0.938D-02-0.664D-02 Coeff: -0.757D-01-0.447D+00 0.623D+00 0.914D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=9.42D-03 DE=-3.04D-04 OVMax= 6.91D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 2.77D-05 CP: 7.49D-01 3.00D+00 9.57D-01 3.05D-01 7.53D-01 CP: 5.43D-01 5.63D-01 1.92D+00 1.54D+00 1.21D+00 E= -1706.27704218410 Delta-E= -0.000214184202 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.27704218410 IErMin=11 ErrMin= 1.62D-04 ErrMax= 1.62D-04 EMaxC= 1.00D-01 BMatC= 6.55D-06 BMatP= 1.55D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: -0.140D-02 0.157D-02-0.182D-03 0.151D-03 0.248D-02 0.605D-02 Coeff-Com: -0.316D-01-0.297D+00 0.243D+00 0.527D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.139D-02 0.156D-02-0.181D-03 0.150D-03 0.247D-02 0.604D-02 Coeff: -0.315D-01-0.296D+00 0.242D+00 0.527D+00 0.550D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=2.30D-03 DE=-2.14D-04 OVMax= 2.94D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 7.49D-01 3.00D+00 9.56D-01 3.06D-01 7.52D-01 CP: 5.45D-01 5.66D-01 1.97D+00 1.66D+00 1.32D+00 CP: 6.55D-01 E= -1706.27705422591 Delta-E= -0.000012041810 Rises=F Damp=F DIIS: error= 7.59D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.27705422591 IErMin=12 ErrMin= 7.59D-05 ErrMax= 7.59D-05 EMaxC= 1.00D-01 BMatC= 7.13D-07 BMatP= 6.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-03 0.547D-03-0.114D-03 0.413D-04 0.254D-02 0.477D-02 Coeff-Com: -0.163D-01-0.177D+00 0.126D+00 0.304D+00 0.384D+00 0.373D+00 Coeff: -0.491D-03 0.547D-03-0.114D-03 0.413D-04 0.254D-02 0.477D-02 Coeff: -0.163D-01-0.177D+00 0.126D+00 0.304D+00 0.384D+00 0.373D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=7.32D-06 MaxDP=2.31D-04 DE=-1.20D-05 OVMax= 6.46D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 4.50D-06 CP: 7.49D-01 3.00D+00 9.56D-01 3.06D-01 7.51D-01 CP: 5.45D-01 5.67D-01 1.97D+00 1.68D+00 1.30D+00 CP: 7.36D-01 5.95D-01 E= -1706.27705552259 Delta-E= -0.000001296673 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1706.27705552259 IErMin=13 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 4.88D-08 BMatP= 7.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.752D-05-0.101D-04-0.141D-04 0.640D-05 0.106D-02 0.158D-02 Coeff-Com: -0.358D-02-0.493D-01 0.270D-01 0.801D-01 0.121D+00 0.225D+00 Coeff-Com: 0.597D+00 Coeff: 0.752D-05-0.101D-04-0.141D-04 0.640D-05 0.106D-02 0.158D-02 Coeff: -0.358D-02-0.493D-01 0.270D-01 0.801D-01 0.121D+00 0.225D+00 Coeff: 0.597D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=5.37D-05 DE=-1.30D-06 OVMax= 1.55D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 7.49D-01 3.00D+00 9.56D-01 3.06D-01 7.52D-01 CP: 5.45D-01 5.67D-01 1.97D+00 1.68D+00 1.31D+00 CP: 7.28D-01 6.73D-01 7.86D-01 E= -1706.27705560639 Delta-E= -0.000000083804 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1706.27705560639 IErMin=14 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 4.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-04-0.539D-04 0.428D-05-0.351D-05 0.172D-03 0.162D-03 Coeff-Com: 0.418D-03 0.179D-03-0.403D-02-0.156D-02 0.576D-02 0.524D-01 Coeff-Com: 0.269D+00 0.678D+00 Coeff: 0.482D-04-0.539D-04 0.428D-05-0.351D-05 0.172D-03 0.162D-03 Coeff: 0.418D-03 0.179D-03-0.403D-02-0.156D-02 0.576D-02 0.524D-01 Coeff: 0.269D+00 0.678D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=6.35D-07 MaxDP=2.83D-05 DE=-8.38D-08 OVMax= 4.11D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 3.12D-07 CP: 7.49D-01 3.00D+00 9.56D-01 3.06D-01 7.51D-01 CP: 5.45D-01 5.67D-01 1.97D+00 1.68D+00 1.31D+00 CP: 7.34D-01 6.76D-01 8.19D-01 8.36D-01 E= -1706.27705561101 Delta-E= -0.000000004620 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1706.27705561101 IErMin=15 ErrMin= 1.52D-06 ErrMax= 1.52D-06 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 2.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D-05-0.550D-05-0.126D-05-0.273D-05 0.400D-04 0.204D-04 Coeff-Com: 0.395D-03 0.230D-02-0.301D-02-0.406D-02-0.233D-02 0.131D-01 Coeff-Com: 0.919D-01 0.301D+00 0.600D+00 Coeff: 0.497D-05-0.550D-05-0.126D-05-0.273D-05 0.400D-04 0.204D-04 Coeff: 0.395D-03 0.230D-02-0.301D-02-0.406D-02-0.233D-02 0.131D-01 Coeff: 0.919D-01 0.301D+00 0.600D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=3.90D-06 DE=-4.62D-09 OVMax= 1.34D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 9.87D-08 CP: 7.49D-01 3.00D+00 9.56D-01 3.06D-01 7.51D-01 CP: 5.45D-01 5.67D-01 1.97D+00 1.68D+00 1.31D+00 CP: 7.35D-01 6.78D-01 8.19D-01 8.68D-01 1.03D+00 E= -1706.27705561041 Delta-E= 0.000000000598 Rises=F Damp=F DIIS: error= 6.46D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1706.27705561101 IErMin=16 ErrMin= 6.46D-07 ErrMax= 6.46D-07 EMaxC= 1.00D-01 BMatC= 4.61D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-05-0.372D-05 0.787D-06-0.503D-06-0.995D-05-0.153D-04 Coeff-Com: 0.107D-03 0.879D-03-0.501D-03-0.136D-02-0.205D-02-0.377D-02 Coeff-Com: -0.590D-02 0.188D-01 0.351D+00 0.642D+00 Coeff: 0.331D-05-0.372D-05 0.787D-06-0.503D-06-0.995D-05-0.153D-04 Coeff: 0.107D-03 0.879D-03-0.501D-03-0.136D-02-0.205D-02-0.377D-02 Coeff: -0.590D-02 0.188D-01 0.351D+00 0.642D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=8.69D-08 MaxDP=2.97D-06 DE= 5.98D-10 OVMax= 1.04D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 4.98D-08 CP: 7.49D-01 3.00D+00 9.56D-01 3.06D-01 7.51D-01 CP: 5.45D-01 5.67D-01 1.97D+00 1.68D+00 1.31D+00 CP: 7.35D-01 6.79D-01 8.22D-01 8.83D-01 1.12D+00 CP: 8.60D-01 E= -1706.27705561186 Delta-E= -0.000000001448 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1706.27705561186 IErMin=17 ErrMin= 2.50D-07 ErrMax= 2.50D-07 EMaxC= 1.00D-01 BMatC= 5.55D-12 BMatP= 4.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-05 0.319D-05-0.276D-06-0.296D-06-0.750D-05-0.898D-05 Coeff-Com: 0.430D-04 0.394D-03-0.127D-03-0.534D-03-0.996D-03-0.313D-02 Coeff-Com: -0.916D-02-0.702D-02 0.164D+00 0.384D+00 0.473D+00 Coeff: -0.282D-05 0.319D-05-0.276D-06-0.296D-06-0.750D-05-0.898D-05 Coeff: 0.430D-04 0.394D-03-0.127D-03-0.534D-03-0.996D-03-0.313D-02 Coeff: -0.916D-02-0.702D-02 0.164D+00 0.384D+00 0.473D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=6.90D-07 DE=-1.45D-09 OVMax= 3.20D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 7.49D-01 3.00D+00 9.56D-01 3.06D-01 7.51D-01 CP: 5.45D-01 5.67D-01 1.97D+00 1.68D+00 1.31D+00 CP: 7.35D-01 6.79D-01 8.22D-01 8.87D-01 1.13D+00 CP: 9.37D-01 9.92D-01 E= -1706.27705561216 Delta-E= -0.000000000302 Rises=F Damp=F DIIS: error= 6.12D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1706.27705561216 IErMin=18 ErrMin= 6.12D-08 ErrMax= 6.12D-08 EMaxC= 1.00D-01 BMatC= 6.82D-13 BMatP= 5.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-07-0.263D-07 0.630D-07 0.112D-06-0.277D-05-0.164D-05 Coeff-Com: -0.127D-04-0.685D-04 0.102D-03 0.148D-03 0.938D-04-0.922D-03 Coeff-Com: -0.429D-02-0.130D-01-0.654D-02 0.541D-01 0.234D+00 0.736D+00 Coeff: 0.182D-07-0.263D-07 0.630D-07 0.112D-06-0.277D-05-0.164D-05 Coeff: -0.127D-04-0.685D-04 0.102D-03 0.148D-03 0.938D-04-0.922D-03 Coeff: -0.429D-02-0.130D-01-0.654D-02 0.541D-01 0.234D+00 0.736D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=3.78D-07 DE=-3.02D-10 OVMax= 3.53D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 9.29D-09 CP: 7.49D-01 3.00D+00 9.56D-01 3.06D-01 7.51D-01 CP: 5.45D-01 5.67D-01 1.97D+00 1.68D+00 1.31D+00 CP: 7.35D-01 6.79D-01 8.22D-01 8.91D-01 1.16D+00 CP: 9.76D-01 1.14D+00 1.45D+00 E= -1706.27705561411 Delta-E= -0.000000001948 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1706.27705561411 IErMin=19 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 6.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-06-0.137D-06 0.244D-07 0.792D-07-0.641D-06 0.197D-06 Coeff-Com: -0.117D-04-0.848D-04 0.753D-04 0.146D-03 0.177D-03-0.241D-03 Coeff-Com: -0.149D-02-0.688D-02-0.205D-01-0.108D-01 0.777D-01 0.384D+00 Coeff-Com: 0.578D+00 Coeff: 0.119D-06-0.137D-06 0.244D-07 0.792D-07-0.641D-06 0.197D-06 Coeff: -0.117D-04-0.848D-04 0.753D-04 0.146D-03 0.177D-03-0.241D-03 Coeff: -0.149D-02-0.688D-02-0.205D-01-0.108D-01 0.777D-01 0.384D+00 Coeff: 0.578D+00 Gap= 0.036 Goal= None Shift= 0.000 RMSDP=7.73D-09 MaxDP=1.68D-07 DE=-1.95D-09 OVMax= 1.63D-06 SCF Done: E(RB+HF-LYP) = -1706.27705561 A.U. after 19 cycles Convg = 0.7725D-08 -V/T = 3.1690 S**2 = 0.0000 KE= 7.866632199384D+02 PE=-1.033913150713D+04 EE= 4.531334027374D+03 Leave Link 502 at Sun Jul 20 13:46:01 2008, MaxMem= 1009254400 cpu: 3382.7 (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 -- -14.39819 -10.27780 -10.27777 -10.25876 -10.25081 Alpha occ. eigenvalues -- -10.25078 -3.59840 -3.59831 -3.59823 -3.59821 Alpha occ. eigenvalues -- -3.59815 -3.59807 -3.59798 -3.59795 -3.59510 Alpha occ. eigenvalues -- -3.57033 -2.23879 -2.23877 -2.23854 -2.23849 Alpha occ. eigenvalues -- -2.23847 -2.23812 -2.23805 -2.23729 -2.23708 Alpha occ. eigenvalues -- -2.23672 -2.23665 -2.23634 -2.23605 -2.23590 Alpha occ. eigenvalues -- -2.23585 -2.23570 -2.23550 -2.23536 -2.23530 Alpha occ. eigenvalues -- -2.23527 -2.23504 -2.23494 -2.23488 -2.23452 Alpha occ. eigenvalues -- -2.23359 -2.23255 -2.23237 -2.20877 -2.20750 Alpha occ. eigenvalues -- -2.20749 -1.01087 -0.85784 -0.81152 -0.68440 Alpha occ. eigenvalues -- -0.67389 -0.57872 -0.53366 -0.51108 -0.47525 Alpha occ. eigenvalues -- -0.47132 -0.45473 -0.41039 -0.39000 -0.36311 Alpha occ. eigenvalues -- -0.36136 -0.36090 -0.35948 -0.35878 -0.35674 Alpha occ. eigenvalues -- -0.35560 -0.35529 -0.35212 -0.35193 -0.35129 Alpha occ. eigenvalues -- -0.35101 -0.34883 -0.34563 -0.34516 -0.34031 Alpha occ. eigenvalues -- -0.33836 -0.33623 -0.33403 -0.33078 -0.33041 Alpha occ. eigenvalues -- -0.33008 -0.32889 -0.32882 -0.32637 -0.32479 Alpha occ. eigenvalues -- -0.32318 -0.32022 -0.31439 -0.31422 -0.31336 Alpha occ. eigenvalues -- -0.31049 -0.31020 -0.30849 -0.30658 -0.30597 Alpha occ. eigenvalues -- -0.30534 -0.30417 -0.30287 -0.29888 -0.29866 Alpha occ. eigenvalues -- -0.29857 -0.29832 -0.29790 -0.29569 -0.29386 Alpha occ. eigenvalues -- -0.29051 -0.28988 -0.28796 -0.28528 -0.28473 Alpha occ. eigenvalues -- -0.28452 -0.26795 -0.21230 -0.19183 -0.19139 Alpha occ. eigenvalues -- -0.12457 Alpha virt. eigenvalues -- -0.08889 -0.08741 -0.07576 -0.07417 -0.07315 Alpha virt. eigenvalues -- -0.06166 -0.04622 -0.01691 -0.00753 -0.00425 Alpha virt. eigenvalues -- 0.00047 0.00784 0.00888 0.01515 0.01620 Alpha virt. eigenvalues -- 0.01638 0.02107 0.02140 0.03296 0.04231 Alpha virt. eigenvalues -- 0.04970 0.05095 0.05691 0.06312 0.06331 Alpha virt. eigenvalues -- 0.06552 0.06828 0.07142 0.07230 0.07520 Alpha virt. eigenvalues -- 0.07856 0.07871 0.08005 0.08415 0.08647 Alpha virt. eigenvalues -- 0.08964 0.10000 0.10006 0.10069 0.10243 Alpha virt. eigenvalues -- 0.10295 0.10794 0.11092 0.11160 0.11575 Alpha virt. eigenvalues -- 0.11841 0.11844 0.12213 0.12248 0.12467 Alpha virt. eigenvalues -- 0.12951 0.13460 0.15820 0.16441 0.16483 Alpha virt. eigenvalues -- 0.19282 0.21185 0.21286 0.21565 0.22018 Alpha virt. eigenvalues -- 0.22149 0.22831 0.23153 0.24723 0.25706 Alpha virt. eigenvalues -- 0.26109 0.26982 0.27136 0.27759 0.27834 Alpha virt. eigenvalues -- 0.28823 0.30343 0.30561 0.31405 0.31427 Alpha virt. eigenvalues -- 0.32283 0.32401 0.34407 0.34918 0.35130 Alpha virt. eigenvalues -- 0.36620 0.37530 0.38433 0.40051 0.40869 Alpha virt. eigenvalues -- 0.42724 0.43065 0.43158 0.45581 0.47753 Alpha virt. eigenvalues -- 0.51019 0.54581 0.55330 0.56632 0.57659 Alpha virt. eigenvalues -- 0.57919 0.58243 0.58822 0.59454 0.59492 Alpha virt. eigenvalues -- 0.61317 0.61594 0.63410 0.64539 0.65506 Alpha virt. eigenvalues -- 0.67338 0.67392 0.67406 0.67598 0.67636 Alpha virt. eigenvalues -- 0.68161 0.68364 0.68837 0.72541 0.72659 Alpha virt. eigenvalues -- 0.73551 0.74929 0.75098 0.75838 0.76120 Alpha virt. eigenvalues -- 0.76412 0.77892 0.82258 0.83906 0.86836 Alpha virt. eigenvalues -- 0.88254 0.89677 0.89786 0.90466 0.92536 Alpha virt. eigenvalues -- 0.94761 0.95147 0.95164 0.95698 0.96780 Alpha virt. eigenvalues -- 1.00922 1.00992 1.01857 1.04813 1.05049 Alpha virt. eigenvalues -- 1.06807 1.07186 1.07932 1.08500 1.10427 Alpha virt. eigenvalues -- 1.10474 1.11263 1.11510 1.11825 1.12672 Alpha virt. 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109 8D+2 0.29859 110 8D-2 0.29201 111 6 Ag 1S 1.98745 112 2S 0.68029 113 3S 0.07846 114 4PX 1.99809 115 4PY 1.99810 116 4PZ 1.99846 117 5PX 0.09162 118 5PY 0.09174 119 5PZ 0.18583 120 6PX -0.00259 121 6PY -0.00006 122 6PZ 0.01255 123 7D 0 1.67383 124 7D+1 1.67799 125 7D-1 1.67814 126 7D+2 1.67628 127 7D-2 1.68829 128 8D 0 0.29394 129 8D+1 0.29462 130 8D-1 0.29441 131 8D+2 0.29169 132 8D-2 0.29766 133 7 Ag 1S 1.98745 134 2S 0.68013 135 3S 0.07757 136 4PX 1.99809 137 4PY 1.99810 138 4PZ 1.99846 139 5PX 0.09158 140 5PY 0.09176 141 5PZ 0.18633 142 6PX -0.00266 143 6PY -0.00001 144 6PZ 0.01276 145 7D 0 1.67382 146 7D+1 1.67795 147 7D-1 1.67815 148 7D+2 1.67628 149 7D-2 1.68828 150 8D 0 0.29392 151 8D+1 0.29462 152 8D-1 0.29440 153 8D+2 0.29169 154 8D-2 0.29766 155 8 Ag 1S 1.98745 156 2S 0.68016 157 3S 0.07860 158 4PX 1.99809 159 4PY 1.99810 160 4PZ 1.99846 161 5PX 0.09154 162 5PY 0.09177 163 5PZ 0.18585 164 6PX -0.00268 165 6PY 0.00002 166 6PZ 0.01245 167 7D 0 1.67385 168 7D+1 1.67798 169 7D-1 1.67817 170 7D+2 1.67628 171 7D-2 1.68829 172 8D 0 0.29394 173 8D+1 0.29464 174 8D-1 0.29439 175 8D+2 0.29169 176 8D-2 0.29766 177 9 Ag 1S 1.98745 178 2S 0.68039 179 3S 0.07830 180 4PX 1.99809 181 4PY 1.99810 182 4PZ 1.99846 183 5PX 0.09162 184 5PY 0.09177 185 5PZ 0.18551 186 6PX -0.00261 187 6PY 0.00002 188 6PZ 0.01271 189 7D 0 1.67383 190 7D+1 1.67798 191 7D-1 1.67816 192 7D+2 1.67629 193 7D-2 1.68829 194 8D 0 0.29395 195 8D+1 0.29463 196 8D-1 0.29441 197 8D+2 0.29169 198 8D-2 0.29767 199 10 Ag 1S 1.98772 200 2S 0.67687 201 3S 0.10174 202 4PX 1.99804 203 4PY 1.99805 204 4PZ 1.99840 205 5PX 0.10547 206 5PY 0.07006 207 5PZ 0.17439 208 6PX 0.00012 209 6PY -0.00374 210 6PZ 0.00062 211 7D 0 1.67545 212 7D+1 1.67273 213 7D-1 1.68741 214 7D+2 1.68775 215 7D-2 1.67565 216 8D 0 0.29320 217 8D+1 0.29512 218 8D-1 0.29444 219 8D+2 0.29858 220 8D-2 0.29201 221 11 N 1S 1.99872 222 2S 0.85921 223 3S 0.75277 224 4PX 0.97288 225 4PY 0.87844 226 4PZ 1.16054 227 5PX -0.06379 228 5PY 0.35717 229 5PZ 0.32143 230 12 C 1S 1.99814 231 2S 0.75887 232 3S 0.47957 233 4PX 0.90954 234 4PY 0.73389 235 4PZ 0.93898 236 5PX 0.09974 237 5PY 0.19592 238 5PZ 0.01568 239 13 C 1S 1.99814 240 2S 0.75886 241 3S 0.47968 242 4PX 0.90941 243 4PY 0.73388 244 4PZ 0.93894 245 5PX 0.09969 246 5PY 0.19600 247 5PZ 0.01572 248 14 C 1S 1.99819 249 2S 0.74631 250 3S 0.52122 251 4PX 0.95094 252 4PY 0.74786 253 4PZ 0.92395 254 5PX 0.07973 255 5PY 0.24252 256 5PZ -0.02523 257 15 H 1S 0.51428 258 2S 0.24710 259 16 C 1S 1.99819 260 2S 0.74631 261 3S 0.52125 262 4PX 0.95097 263 4PY 0.74785 264 4PZ 0.92391 265 5PX 0.07975 266 5PY 0.24250 267 5PZ -0.02528 268 17 H 1S 0.51426 269 2S 0.24723 270 18 C 1S 1.99818 271 2S 0.75498 272 3S 0.50123 273 4PX 0.93173 274 4PY 0.71040 275 4PZ 0.96072 276 5PX -0.07021 277 5PY 0.22570 278 5PZ 0.14362 279 19 H 1S 0.51348 280 2S 0.24690 281 20 H 1S 0.51347 282 2S 0.24687 283 21 H 1S 0.51505 284 2S 0.24161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.654187 -0.011618 -0.000352 -0.000433 0.007755 0.086454 2 Ag -0.011618 18.993186 0.083236 0.082896 0.070501 -0.004392 3 Ag -0.000352 0.083236 18.643587 0.019595 0.051188 0.054152 4 Ag -0.000433 0.082896 0.019595 18.644281 0.051430 0.011895 5 Ag 0.007755 0.070501 0.051188 0.051430 18.637231 0.059443 6 Ag 0.086454 -0.004392 0.054152 0.011895 0.059443 18.626492 7 Ag 0.086648 -0.004365 0.011915 0.053952 0.059229 0.056481 8 Ag 0.086508 -0.004372 0.011915 0.054242 0.011825 0.023473 9 Ag 0.086524 -0.004509 0.054124 0.011904 0.011829 0.063018 10 Ag 0.007726 0.070868 0.051105 0.051274 0.020632 0.011837 11 N 0.021330 0.000054 0.000832 0.000851 -0.001058 0.001004 12 C -0.010341 -0.000002 -0.000067 -0.000275 0.000161 -0.003383 13 C -0.010247 -0.000002 -0.000275 -0.000068 0.000159 0.000662 14 C -0.003821 0.000000 -0.000001 0.000128 -0.000041 -0.000363 15 H 0.018023 -0.000006 -0.000062 -0.000453 0.000139 0.001274 16 C -0.003805 0.000000 0.000127 0.000000 -0.000041 0.001991 17 H 0.017984 -0.000006 -0.000448 -0.000063 0.000133 -0.002807 18 C -0.006220 0.000000 -0.000003 -0.000003 0.000008 -0.000022 19 H 0.003473 0.000000 0.000001 -0.000026 0.000000 0.000269 20 H 0.003465 0.000000 -0.000025 0.000001 0.000000 -0.000660 21 H 0.000945 0.000000 0.000001 0.000001 -0.000001 -0.000022 7 8 9 10 11 12 1 Ag 0.086648 0.086508 0.086524 0.007726 0.021330 -0.010341 2 Ag -0.004365 -0.004372 -0.004509 0.070868 0.000054 -0.000002 3 Ag 0.011915 0.011915 0.054124 0.051105 0.000832 -0.000067 4 Ag 0.053952 0.054242 0.011904 0.051274 0.000851 -0.000275 5 Ag 0.059229 0.011825 0.011829 0.020632 -0.001058 0.000161 6 Ag 0.056481 0.023473 0.063018 0.011837 0.001004 -0.003383 7 Ag 18.626209 0.063022 0.023435 0.011833 0.000913 0.000717 8 Ag 0.063022 18.626245 0.056575 0.059308 0.001058 0.000643 9 Ag 0.023435 0.056575 18.626579 0.059325 0.000856 -0.003374 10 Ag 0.011833 0.059308 0.059325 18.636710 -0.001056 0.000158 11 N 0.000913 0.001058 0.000856 -0.001056 6.559471 0.419077 12 C 0.000717 0.000643 -0.003374 0.000158 0.419077 5.238085 13 C -0.003393 -0.003383 0.000707 0.000159 0.419054 -0.187865 14 C 0.001987 0.001996 -0.000373 -0.000040 -0.049438 0.441928 15 H -0.002740 -0.002824 0.001286 0.000131 -0.031271 0.330933 16 C -0.000370 -0.000358 0.001967 -0.000041 -0.049422 -0.024514 17 H 0.001286 0.001267 -0.002750 0.000138 -0.031295 0.006435 18 C -0.000015 -0.000022 -0.000019 0.000008 -0.029655 -0.063988 19 H -0.000666 -0.000660 0.000271 0.000000 0.003106 -0.018599 20 H 0.000271 0.000268 -0.000663 0.000000 0.003102 0.000616 21 H -0.000023 -0.000022 -0.000022 -0.000001 -0.000135 0.003990 13 14 15 16 17 18 1 Ag -0.010247 -0.003821 0.018023 -0.003805 0.017984 -0.006220 2 Ag -0.000002 0.000000 -0.000006 0.000000 -0.000006 0.000000 3 Ag -0.000275 -0.000001 -0.000062 0.000127 -0.000448 -0.000003 4 Ag -0.000068 0.000128 -0.000453 0.000000 -0.000063 -0.000003 5 Ag 0.000159 -0.000041 0.000139 -0.000041 0.000133 0.000008 6 Ag 0.000662 -0.000363 0.001274 0.001991 -0.002807 -0.000022 7 Ag -0.003393 0.001987 -0.002740 -0.000370 0.001286 -0.000015 8 Ag -0.003383 0.001996 -0.002824 -0.000358 0.001267 -0.000022 9 Ag 0.000707 -0.000373 0.001286 0.001967 -0.002750 -0.000019 10 Ag 0.000159 -0.000040 0.000131 -0.000041 0.000138 0.000008 11 N 0.419054 -0.049438 -0.031271 -0.049422 -0.031295 -0.029655 12 C -0.187865 0.441928 0.330933 -0.024514 0.006435 -0.063988 13 C 5.237996 -0.024507 0.006433 0.441931 0.330952 -0.064018 14 C -0.024507 5.101688 -0.048447 -0.050484 -0.001015 0.517464 15 H 0.006433 -0.048447 0.484310 -0.001015 -0.000091 0.005040 16 C 0.441931 -0.050484 -0.001015 5.101669 -0.048445 0.517458 17 H 0.330952 -0.001015 -0.000091 -0.048445 0.484452 0.005042 18 C -0.064018 0.517464 0.005040 0.517458 0.005042 4.990060 19 H 0.000616 0.319739 0.000778 0.004185 0.000003 -0.019631 20 H -0.018583 0.004181 0.000003 0.319736 0.000777 -0.019622 21 H 0.003990 -0.025100 -0.000061 -0.025107 -0.000061 0.324489 19 20 21 1 Ag 0.003473 0.003465 0.000945 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000001 -0.000025 0.000001 4 Ag -0.000026 0.000001 0.000001 5 Ag 0.000000 0.000000 -0.000001 6 Ag 0.000269 -0.000660 -0.000022 7 Ag -0.000666 0.000271 -0.000023 8 Ag -0.000660 0.000268 -0.000022 9 Ag 0.000271 -0.000663 -0.000022 10 Ag 0.000000 0.000000 -0.000001 11 N 0.003106 0.003102 -0.000135 12 C -0.018599 0.000616 0.003990 13 C 0.000616 -0.018583 0.003990 14 C 0.319739 0.004181 -0.025100 15 H 0.000778 0.000003 -0.000061 16 C 0.004185 0.319736 -0.025107 17 H 0.000003 0.000777 -0.000061 18 C -0.019631 -0.019622 0.324489 19 H 0.469508 -0.000087 -0.001899 20 H -0.000087 0.469453 -0.001895 21 H -0.001899 -0.001895 0.477598 Mulliken atomic charges: 1 1 Ag -0.034184 2 Ag -0.271471 3 Ag 0.019456 4 Ag 0.018874 5 Ag 0.019478 6 Ag 0.013205 7 Ag 0.013674 8 Ag 0.013298 9 Ag 0.013310 10 Ag 0.019926 11 N -0.237377 12 C -0.130335 13 C -0.130315 14 C -0.185481 15 H 0.238620 16 C -0.185462 17 H 0.238513 18 C -0.156350 19 H 0.239620 20 H 0.239663 21 H 0.243337 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.034184 2 Ag -0.271471 3 Ag 0.019456 4 Ag 0.018874 5 Ag 0.019478 6 Ag 0.013205 7 Ag 0.013674 8 Ag 0.013298 9 Ag 0.013310 10 Ag 0.019926 11 N -0.237377 12 C 0.108285 13 C 0.108199 14 C 0.054139 15 H 0.000000 16 C 0.054201 17 H 0.000000 18 C 0.086987 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 15126.5851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= 0.0006 Z= -11.4994 Tot= 11.4994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -227.6024 YY= -237.9938 ZZ= -245.5040 XY= 0.0374 XZ= -0.0254 YZ= -0.0137 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4310 YY= -0.9604 ZZ= -8.4706 XY= 0.0374 XZ= -0.0254 YZ= -0.0137 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1193 YYY= -0.0553 ZZZ= -2122.9813 XYY= 0.0368 XXY= -0.0233 XXZ= -589.0069 XZZ= -0.1365 YZZ= -0.1470 YYZ= -551.5574 XYZ= -0.1600 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2448.3674 YYYY= -2249.8902 ZZZZ=-22868.4748 XXXY= -0.1001 XXXZ= 0.3351 YYYX= -0.4055 YYYZ= -0.7841 ZZZX= -0.9881 ZZZY= -1.7114 XXYY= -796.5381 XXZZ= -3853.4202 YYZZ= -3962.4434 XXYZ= -0.2323 YYXZ= 0.1299 ZZXY= 0.4759 N-N= 3.314857204204D+03 E-N=-1.033913150575D+04 KE= 7.866632199384D+02 Orbital energies and kinetic energies (alpha): 1 2 112 O -0.26795 2.66104 113 O -0.21230 1.07461 114 O -0.19183 0.88686 115 O -0.19139 0.88988 116 O -0.12457 0.75615 117 V -0.08889 0.77520 118 V -0.08741 0.57941 119 V -0.07576 1.38967 120 V -0.07417 0.51232 121 V -0.07315 0.50071 Total kinetic energy from orbitals= 7.866632199384D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 13:46:14 2008, MaxMem= 1009254400 cpu: 7.3 (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= 6780 LenP2D= 28172. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 13:46:50 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 13:47:01 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 13:49:46 2008, MaxMem= 1009254400 cpu: 610.5 (Enter /share/apps//g03/l716.exe) Dipole = 4.04840912D-04 2.41081331D-04-4.52422261D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000033572 -0.000001758 0.052598561 2 47 0.000014147 0.000019699 0.003403692 3 47 0.000333937 0.000007569 0.000619590 4 47 -0.000355328 0.000017897 0.000590708 5 47 0.000006824 -0.000526280 0.000520053 6 47 -0.001856410 0.001857512 -0.000086135 7 47 0.001859400 0.001880927 -0.000087652 8 47 0.001863841 -0.001893845 -0.000086122 9 47 -0.001866477 -0.001859954 -0.000101333 10 47 0.000009450 0.000489782 0.000538719 11 7 0.000175326 0.000027973 -0.048626821 12 6 -0.029716854 -0.000130635 -0.000642086 13 6 0.029674851 0.000083325 -0.000548695 14 6 -0.013973693 -0.000091703 0.003472340 15 1 0.008861929 0.000036836 -0.007314081 16 6 0.013986781 0.000047340 0.003630923 17 1 -0.008896487 -0.000029844 -0.007347292 18 6 -0.000089802 0.000103649 -0.019473142 19 1 0.006591937 0.000041988 0.005277562 20 1 -0.006609135 -0.000018449 0.005267769 21 1 0.000019334 -0.000062028 0.008393441 ------------------------------------------------------------------- Cartesian Forces: Max 0.052598561 RMS 0.011416306 Leave Link 716 at Sun Jul 20 13:49:57 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057910080 RMS 0.004688401 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=-2.19260335D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.03460089 RMS(Int)= 0.00560967 Iteration 2 RMS(Cart)= 0.01279722 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.60803 0.00120 0.00000 0.00953 0.00954 5.61757 R2 5.60471 0.00120 0.00000 0.00946 0.00947 5.61418 R3 5.60875 0.00119 0.00000 0.00938 0.00939 5.61814 R4 5.61016 0.00119 0.00000 0.00942 0.00942 5.61958 R5 3.85504 0.05791 0.00000 0.28358 0.28358 4.13862 R6 5.60685 0.00094 0.00000 0.00920 0.00921 5.61606 R7 5.61078 0.00096 0.00000 0.00944 0.00944 5.62023 R8 5.60986 0.00102 0.00000 0.01018 0.01018 5.62004 R9 5.60799 0.00100 0.00000 0.00990 0.00990 5.61789 R10 5.35611 -0.00051 0.00000 -0.00278 -0.00279 5.35332 R11 5.43793 0.00075 0.00000 0.00721 0.00721 5.44515 R12 5.43749 0.00075 0.00000 0.00720 0.00720 5.44469 R13 5.35716 -0.00052 0.00000 -0.00287 -0.00288 5.35428 R14 5.35518 -0.00050 0.00000 -0.00271 -0.00272 5.35246 R15 5.43791 0.00074 0.00000 0.00717 0.00717 5.44508 R16 5.43890 0.00073 0.00000 0.00704 0.00704 5.44594 R17 5.35619 -0.00051 0.00000 -0.00282 -0.00283 5.35336 R18 5.43857 0.00074 0.00000 0.00694 0.00694 5.44551 R19 5.43871 0.00075 0.00000 0.00701 0.00702 5.44572 R20 5.35624 -0.00195 0.00000 -0.01365 -0.01366 5.34258 R21 5.35599 -0.00193 0.00000 -0.01357 -0.01358 5.34241 R22 5.35683 -0.00194 0.00000 -0.01371 -0.01372 5.34310 R23 5.35652 -0.00196 0.00000 -0.01368 -0.01369 5.34283 R24 5.43815 0.00075 0.00000 0.00703 0.00703 5.44519 R25 5.43840 0.00074 0.00000 0.00695 0.00695 5.44535 R26 2.54585 0.01747 0.00000 0.02805 0.02804 2.57389 R27 2.54622 0.01728 0.00000 0.02776 0.02776 2.57398 R28 2.65861 -0.00337 0.00000 -0.00649 -0.00649 2.65212 R29 2.08736 -0.01141 0.00000 -0.02919 -0.02919 2.05817 R30 2.65877 -0.00343 0.00000 -0.00662 -0.00662 2.65215 R31 2.08750 -0.01146 0.00000 -0.02932 -0.02932 2.05818 R32 2.63821 0.01195 0.00000 0.02147 0.02147 2.65968 R33 2.07384 -0.00831 0.00000 -0.02078 -0.02078 2.05306 R34 2.63801 0.01206 0.00000 0.02165 0.02166 2.65967 R35 2.07385 -0.00832 0.00000 -0.02080 -0.02080 2.05305 R36 2.07731 -0.00839 0.00000 -0.02112 -0.02112 2.05619 A1 1.48318 -0.00106 0.00000 -0.00776 -0.00774 1.47544 A2 2.40002 0.00053 0.00000 0.00387 0.00386 2.40388 A3 1.48281 -0.00106 0.00000 -0.00775 -0.00773 1.47508 A4 2.39997 0.00053 0.00000 0.00396 0.00395 2.40392 A5 2.39999 0.00053 0.00000 0.00389 0.00387 2.40386 A6 2.40041 0.00052 0.00000 0.00379 0.00378 2.40419 A7 1.48249 -0.00050 0.00000 -0.00416 -0.00415 1.47833 A8 1.48271 -0.00048 0.00000 -0.00407 -0.00406 1.47865 A9 2.07930 0.00025 0.00000 0.00213 0.00213 2.08143 A10 2.07882 0.00025 0.00000 0.00210 0.00210 2.08091 A11 1.77624 -0.00023 0.00000 -0.00180 -0.00180 1.77444 A12 1.57076 0.00002 0.00000 0.00019 0.00019 1.57095 A13 1.77637 -0.00023 0.00000 -0.00179 -0.00179 1.77458 A14 2.07877 0.00025 0.00000 0.00210 0.00210 2.08086 A15 2.07823 0.00025 0.00000 0.00209 0.00209 2.08032 A16 1.77663 -0.00023 0.00000 -0.00180 -0.00179 1.77484 A17 1.57112 0.00002 0.00000 0.00017 0.00017 1.57128 A18 1.77629 -0.00023 0.00000 -0.00178 -0.00178 1.77451 A19 2.07817 0.00023 0.00000 0.00191 0.00191 2.08008 A20 2.07881 0.00023 0.00000 0.00192 0.00192 2.08072 A21 1.57084 -0.00002 0.00000 -0.00020 -0.00020 1.57065 A22 1.77601 -0.00025 0.00000 -0.00185 -0.00184 1.77417 A23 1.77627 -0.00025 0.00000 -0.00186 -0.00185 1.77442 A24 2.07879 0.00071 0.00000 0.00534 0.00533 2.08413 A25 2.07807 0.00072 0.00000 0.00540 0.00538 2.08345 A26 1.77616 0.00008 0.00000 0.00057 0.00057 1.77673 A27 1.77602 0.00009 0.00000 0.00070 0.00070 1.77673 A28 1.57053 0.00000 0.00000 -0.00002 -0.00002 1.57051 A29 2.07917 0.00072 0.00000 0.00535 0.00534 2.08450 A30 2.07906 0.00072 0.00000 0.00540 0.00539 2.08444 A31 1.77618 0.00008 0.00000 0.00057 0.00057 1.77675 A32 1.77631 0.00009 0.00000 0.00070 0.00070 1.77701 A33 1.57111 0.00000 0.00000 0.00001 0.00001 1.57113 A34 2.07761 0.00072 0.00000 0.00541 0.00539 2.08301 A35 2.07876 0.00073 0.00000 0.00540 0.00539 2.08414 A36 1.77575 0.00008 0.00000 0.00059 0.00059 1.77634 A37 1.57032 0.00000 0.00000 0.00001 0.00001 1.57034 A38 1.77609 0.00009 0.00000 0.00072 0.00072 1.77681 A39 2.07827 0.00072 0.00000 0.00538 0.00537 2.08364 A40 2.07825 0.00073 0.00000 0.00541 0.00540 2.08364 A41 1.77652 0.00008 0.00000 0.00057 0.00057 1.77708 A42 1.57122 0.00000 0.00000 -0.00001 -0.00001 1.57121 A43 1.77653 0.00009 0.00000 0.00070 0.00070 1.77723 A44 2.07932 0.00023 0.00000 0.00195 0.00195 2.08127 A45 2.07818 0.00023 0.00000 0.00196 0.00196 2.08014 A46 1.57046 -0.00002 0.00000 -0.00016 -0.00016 1.57030 A47 1.77622 -0.00025 0.00000 -0.00184 -0.00184 1.77438 A48 1.77594 -0.00025 0.00000 -0.00185 -0.00185 1.77409 A49 2.11874 -0.00190 0.00000 -0.00801 -0.00800 2.11074 A50 2.11874 -0.00187 0.00000 -0.00792 -0.00791 2.11083 A51 2.04571 0.00376 0.00000 0.01592 0.01591 2.06162 A52 2.15518 -0.00405 0.00000 -0.01306 -0.01306 2.14212 A53 2.01970 0.00342 0.00000 0.01343 0.01344 2.03313 A54 2.10831 0.00064 0.00000 -0.00038 -0.00038 2.10793 A55 2.15543 -0.00410 0.00000 -0.01328 -0.01329 2.14214 A56 2.01951 0.00345 0.00000 0.01358 0.01358 2.03310 A57 2.10824 0.00066 0.00000 -0.00030 -0.00030 2.10795 A58 2.06865 0.00138 0.00000 0.00376 0.00376 2.07242 A59 2.10074 -0.00227 0.00000 -0.00974 -0.00974 2.09099 A60 2.11379 0.00089 0.00000 0.00598 0.00598 2.11977 A61 2.06831 0.00147 0.00000 0.00405 0.00406 2.07237 A62 2.10071 -0.00230 0.00000 -0.00982 -0.00982 2.09089 A63 2.11417 0.00083 0.00000 0.00576 0.00576 2.11993 A64 2.07309 0.00155 0.00000 0.00260 0.00262 2.07570 A65 2.10485 -0.00075 0.00000 -0.00121 -0.00122 2.10363 A66 2.10525 -0.00079 0.00000 -0.00139 -0.00140 2.10385 D1 -0.59769 -0.00011 0.00000 -0.00074 -0.00075 -0.59844 D2 0.59956 0.00012 0.00000 0.00085 0.00086 0.60042 D3 2.54350 -0.00012 0.00000 -0.00084 -0.00085 2.54265 D4 -2.54244 0.00012 0.00000 0.00075 0.00076 -2.54168 D5 0.59866 0.00011 0.00000 0.00074 0.00075 0.59940 D6 -0.59886 -0.00012 0.00000 -0.00088 -0.00088 -0.59975 D7 -2.54297 0.00011 0.00000 0.00073 0.00074 -2.54223 D8 2.54270 -0.00012 0.00000 -0.00088 -0.00089 2.54181 D9 -0.59943 -0.00011 0.00000 -0.00070 -0.00071 -0.60014 D10 0.59759 0.00013 0.00000 0.00091 0.00092 0.59851 D11 2.54257 -0.00010 0.00000 -0.00060 -0.00061 2.54196 D12 -2.54360 0.00013 0.00000 0.00101 0.00102 -2.54258 D13 0.59871 0.00011 0.00000 0.00071 0.00072 0.59943 D14 -0.59876 -0.00012 0.00000 -0.00087 -0.00088 -0.59964 D15 -2.54285 0.00011 0.00000 0.00072 0.00073 -2.54212 D16 2.54286 -0.00012 0.00000 -0.00087 -0.00088 2.54199 D17 2.35250 0.00000 0.00000 0.00003 0.00003 2.35254 D18 -0.78909 0.00001 0.00000 0.00014 0.00014 -0.78895 D19 0.78144 0.00000 0.00000 -0.00003 -0.00003 0.78141 D20 -2.36015 0.00000 0.00000 0.00007 0.00007 -2.36008 D21 -0.78968 -0.00001 0.00000 -0.00012 -0.00012 -0.78980 D22 2.35191 0.00000 0.00000 -0.00001 -0.00001 2.35190 D23 -2.36020 0.00000 0.00000 -0.00004 -0.00004 -2.36024 D24 0.78139 0.00000 0.00000 0.00006 0.00006 0.78146 D25 -0.59840 0.00024 0.00000 0.00185 0.00185 -0.59656 D26 0.59943 -0.00024 0.00000 -0.00181 -0.00181 0.59762 D27 0.59789 -0.00025 0.00000 -0.00186 -0.00186 0.59604 D28 -0.59955 0.00024 0.00000 0.00183 0.00183 -0.59773 D29 0.59970 -0.00025 0.00000 -0.00187 -0.00187 0.59783 D30 -0.59754 0.00026 0.00000 0.00190 0.00190 -0.59563 D31 0.59792 -0.00025 0.00000 -0.00189 -0.00189 0.59603 D32 -0.59968 0.00025 0.00000 0.00187 0.00186 -0.59781 D33 -1.04356 -0.00017 0.00000 -0.00143 -0.00142 -1.04499 D34 0.00015 -0.00002 0.00000 -0.00017 -0.00017 -0.00002 D35 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D36 1.04384 0.00015 0.00000 0.00112 0.00112 1.04496 D37 1.55056 0.00032 0.00000 0.00239 0.00238 1.55294 D38 0.43878 -0.00005 0.00000 -0.00031 -0.00031 0.43846 D39 0.43784 0.00027 0.00000 0.00188 0.00188 0.43972 D40 -0.67395 -0.00010 0.00000 -0.00082 -0.00081 -0.67476 D41 -1.55161 -0.00032 0.00000 -0.00242 -0.00241 -1.55402 D42 -0.43895 0.00005 0.00000 0.00027 0.00028 -0.43867 D43 -0.43836 -0.00027 0.00000 -0.00186 -0.00186 -0.44022 D44 0.67431 0.00010 0.00000 0.00083 0.00083 0.67514 D45 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D46 -1.04390 -0.00015 0.00000 -0.00111 -0.00111 -1.04501 D47 1.04365 0.00017 0.00000 0.00141 0.00141 1.04506 D48 -0.00012 0.00001 0.00000 0.00016 0.00016 0.00005 D49 1.04349 0.00017 0.00000 0.00145 0.00145 1.04494 D50 -0.00011 0.00001 0.00000 0.00017 0.00017 0.00006 D51 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D52 -1.04373 -0.00016 0.00000 -0.00115 -0.00115 -1.04488 D53 -1.55060 -0.00032 0.00000 -0.00238 -0.00238 -1.55298 D54 -0.43757 0.00005 0.00000 0.00034 0.00035 -0.43722 D55 -0.43830 -0.00027 0.00000 -0.00191 -0.00191 -0.44022 D56 0.67473 0.00010 0.00000 0.00082 0.00081 0.67554 D57 1.55206 0.00032 0.00000 0.00239 0.00238 1.55444 D58 0.43924 -0.00005 0.00000 -0.00033 -0.00033 0.43891 D59 0.43900 0.00027 0.00000 0.00186 0.00186 0.44086 D60 -0.67383 -0.00010 0.00000 -0.00085 -0.00085 -0.67468 D61 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D62 1.04349 0.00016 0.00000 0.00117 0.00116 1.04465 D63 -1.04388 -0.00017 0.00000 -0.00142 -0.00141 -1.04529 D64 -0.00053 -0.00001 0.00000 -0.00012 -0.00012 -0.00064 D65 -1.55219 -0.00031 0.00000 -0.00241 -0.00240 -1.55459 D66 -0.43909 0.00006 0.00000 0.00034 0.00034 -0.43874 D67 -0.43896 -0.00030 0.00000 -0.00218 -0.00218 -0.44114 D68 0.67414 0.00008 0.00000 0.00056 0.00056 0.67470 D69 1.55072 0.00031 0.00000 0.00238 0.00238 1.55310 D70 0.43752 -0.00006 0.00000 -0.00038 -0.00039 0.43713 D71 0.43872 0.00030 0.00000 0.00221 0.00221 0.44093 D72 -0.67449 -0.00008 0.00000 -0.00056 -0.00056 -0.67505 D73 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D74 1.04352 0.00028 0.00000 0.00216 0.00216 1.04568 D75 -1.04389 -0.00028 0.00000 -0.00217 -0.00217 -1.04606 D76 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D77 -1.04371 -0.00028 0.00000 -0.00214 -0.00214 -1.04585 D78 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D79 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D80 1.04369 0.00028 0.00000 0.00217 0.00217 1.04586 D81 1.04378 0.00028 0.00000 0.00214 0.00214 1.04592 D82 0.00018 0.00000 0.00000 0.00001 0.00001 0.00018 D83 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D84 -1.04360 -0.00028 0.00000 -0.00213 -0.00213 -1.04572 D85 -0.00039 0.00000 0.00000 0.00002 0.00002 -0.00037 D86 1.04341 0.00028 0.00000 0.00219 0.00219 1.04560 D87 -1.04380 -0.00028 0.00000 -0.00219 -0.00218 -1.04599 D88 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D89 -1.54975 -0.00032 0.00000 -0.00245 -0.00245 -1.55220 D90 -0.43754 -0.00030 0.00000 -0.00223 -0.00223 -0.43977 D91 -0.43816 0.00006 0.00000 0.00034 0.00034 -0.43782 D92 0.67405 0.00008 0.00000 0.00056 0.00056 0.67462 D93 1.55185 0.00032 0.00000 0.00244 0.00244 1.55429 D94 0.43866 0.00029 0.00000 0.00217 0.00217 0.44083 D95 0.43929 -0.00006 0.00000 -0.00034 -0.00035 0.43895 D96 -0.67390 -0.00008 0.00000 -0.00061 -0.00061 -0.67451 D97 3.14159 0.00000 0.00000 0.00005 0.00005 -3.14154 D98 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D99 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D100 3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D101 3.14148 0.00000 0.00000 0.00004 0.00004 3.14151 D102 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D103 -0.00012 0.00001 0.00000 0.00014 0.00014 0.00002 D104 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14150 D105 0.00014 -0.00001 0.00000 -0.00011 -0.00011 0.00003 D106 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D107 -3.14145 0.00000 0.00000 -0.00010 -0.00010 -3.14155 D108 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00010 D109 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D110 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D111 3.14148 0.00000 0.00000 0.00007 0.00007 3.14155 D112 -0.00014 0.00001 0.00000 0.00011 0.00011 -0.00003 D113 -0.00016 0.00001 0.00000 0.00019 0.00019 0.00002 D114 -3.14057 -0.00002 0.00000 -0.00047 -0.00047 -3.14104 D115 -3.14151 0.00000 0.00000 0.00008 0.00008 -3.14143 D116 0.00127 -0.00003 0.00000 -0.00057 -0.00057 0.00069 D117 0.00006 -0.00001 0.00000 -0.00011 -0.00011 -0.00005 D118 3.14047 0.00003 0.00000 0.00055 0.00055 3.14101 D119 -3.14151 -0.00001 0.00000 -0.00015 -0.00015 3.14153 D120 -0.00110 0.00002 0.00000 0.00051 0.00051 -0.00060 Item Value Threshold Converged? Maximum Force 0.057910 0.000450 NO RMS Force 0.004688 0.000300 NO Maximum Displacement 0.180905 0.001800 NO RMS Displacement 0.047247 0.001200 NO Predicted change in Energy=-1.185033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 13:50:12 2008, MaxMem= 1009254400 cpu: 13.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000014 -0.000050 0.070494 2 47 0 0.000035 0.000130 6.908315 3 47 0 2.002150 0.000005 4.712027 4 47 0 -2.003496 -0.000779 4.710337 5 47 0 -0.000603 -2.003507 4.710565 6 47 0 1.414215 -1.412978 2.270602 7 47 0 -1.412958 -1.412876 2.269068 8 47 0 -1.413788 1.414572 2.270216 9 47 0 1.413517 1.414103 2.271704 10 47 0 -0.001412 2.003426 4.711793 11 7 0 0.000196 -0.000282 -2.119571 12 6 0 -1.168003 -0.005156 -2.819890 13 6 0 1.168507 0.004322 -2.819796 14 6 0 -1.211903 -0.005545 -4.222647 15 1 0 -2.085868 -0.008828 -2.233604 16 6 0 1.212578 0.004255 -4.222562 17 1 0 2.086298 0.008071 -2.233382 18 6 0 0.000366 -0.000738 -4.937685 19 1 0 -2.171046 -0.009640 -4.732907 20 1 0 2.171832 0.008005 -4.732603 21 1 0 0.000282 -0.000385 -6.025774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.837821 0.000000 3 Ag 5.054947 2.971892 0.000000 4 Ag 5.053918 2.974095 4.005646 0.000000 5 Ag 5.054117 2.973998 2.832857 2.832401 0.000000 6 Ag 2.972691 5.050263 2.881448 4.430278 2.881641 7 Ag 2.970895 5.051311 4.430264 2.881414 2.881753 8 Ag 2.972992 5.050892 4.430810 2.881869 4.431215 9 Ag 2.973756 5.049299 2.881205 4.429989 4.430332 10 Ag 5.055252 2.972861 2.833365 2.832875 4.006933 11 N 2.190065 9.027886 7.118887 7.117754 7.117842 12 C 3.117458 9.798077 8.171883 7.576437 7.878070 13 C 3.117569 9.798035 7.577819 8.170957 7.880644 14 C 4.460915 11.196747 9.495187 8.967990 9.233709 15 H 3.108011 9.376873 8.059389 6.944435 7.519878 16 C 4.461023 11.196727 8.969411 9.494201 9.235999 17 H 3.108152 9.376736 6.945924 8.058643 7.524627 18 C 5.008179 11.846000 9.855155 9.853923 9.853924 19 H 5.271255 11.841948 10.325814 9.444735 9.892699 20 H 5.271311 11.841779 9.446157 10.324851 9.896417 21 H 6.096268 12.934089 10.922813 10.921502 10.921606 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.827174 0.000000 8 Ag 3.999080 2.827448 0.000000 9 Ag 2.827081 3.997597 2.827306 0.000000 10 Ag 4.431166 4.430631 2.881468 2.881556 0.000000 11 N 4.823773 4.822093 4.824042 4.825065 7.119156 12 C 5.879025 5.285752 5.290105 5.882420 7.881725 13 C 5.289733 5.879537 5.879224 5.288751 7.879719 14 C 7.144204 6.645553 6.649417 7.147365 9.237179 15 H 5.874529 4.764265 4.770969 5.879475 7.525468 16 C 6.649090 7.144436 7.144435 6.648574 9.235430 17 H 4.770425 5.876729 5.874627 4.767112 7.521665 18 C 7.480160 7.478563 7.480425 7.481581 9.855410 19 H 7.992033 7.181325 7.186483 7.996293 9.897581 20 H 7.185963 7.993311 7.992156 7.184181 9.894509 21 H 8.533726 8.532103 8.533764 8.534995 10.922939 11 12 13 14 15 11 N 0.000000 12 C 1.362043 0.000000 13 C 1.362089 2.336530 0.000000 14 C 2.427373 1.403444 2.763049 0.000000 15 H 2.089196 1.089137 3.306773 2.172583 0.000000 16 C 2.427439 2.763104 1.403458 2.424501 3.851736 17 H 2.089220 3.306757 1.089144 3.851686 4.172200 18 C 2.818114 2.418711 2.418684 1.407444 3.415332 19 H 3.397632 2.160034 3.848740 1.086433 2.500754 20 H 3.397647 3.848784 2.159977 3.421973 4.936931 21 H 3.906203 3.412126 3.412193 2.172714 4.328122 16 17 18 19 20 16 C 0.000000 17 H 2.172611 0.000000 18 C 1.407438 3.415324 0.000000 19 H 3.421922 4.936893 2.181064 0.000000 20 H 1.086427 2.500684 2.181146 4.342913 0.000000 21 H 2.172845 4.328252 1.088089 2.527104 2.527448 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1439323 0.0550002 0.0544917 Leave Link 202 at Sun Jul 20 13:50:25 2008, MaxMem= 1009254400 cpu: 5.7 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3295.2554355088 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 13:50:36 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6743 LenP2D= 27935. 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 13:51:02 2008, MaxMem= 1009254400 cpu: 59.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 13:51:13 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= 13318.4252556959 Leave Link 401 at Sun Jul 20 13:51:42 2008, MaxMem= 1009254400 cpu: 69.0 (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= -1706.28740632720 DIIS: error= 4.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.28740632720 IErMin= 1 ErrMin= 4.26D-03 ErrMax= 4.26D-03 EMaxC= 1.00D-01 BMatC= 1.85D-03 BMatP= 1.85D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.039 Goal= None Shift= 0.000 GapD= 0.039 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=6.91D-04 MaxDP=5.09D-02 OVMax= 1.86D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.72D-04 CP: 1.00D+00 E= -1706.28803889049 Delta-E= -0.000632563296 Rises=F Damp=T DIIS: error= 3.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.28803889049 IErMin= 2 ErrMin= 3.14D-03 ErrMax= 3.14D-03 EMaxC= 1.00D-01 BMatC= 9.38D-04 BMatP= 1.85D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.14D-02 Coeff-Com: -0.155D+01 0.255D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.150D+01 0.250D+01 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=5.22D-04 MaxDP=3.54D-02 DE=-6.33D-04 OVMax= 1.23D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.35D-04 CP: 9.99D-01 3.00D+00 E= -1706.28937136112 Delta-E= -0.001332470630 Rises=F Damp=F DIIS: error= 3.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.28937136112 IErMin= 2 ErrMin= 3.14D-03 ErrMax= 3.27D-03 EMaxC= 1.00D-01 BMatC= 5.88D-04 BMatP= 9.38D-04 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.27D-02 Coeff-Com: -0.137D+01 0.181D+01 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.132D+01 0.175D+01 0.573D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=9.63D-03 DE=-1.33D-03 OVMax= 6.28D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 9.14D-05 CP: 9.99D-01 3.00D+00 8.05D-01 E= -1706.28990192322 Delta-E= -0.000530562098 Rises=F Damp=F DIIS: error= 7.18D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.28990192322 IErMin= 4 ErrMin= 7.18D-04 ErrMax= 7.18D-04 EMaxC= 1.00D-01 BMatC= 3.54D-05 BMatP= 5.88D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.18D-03 Coeff-Com: -0.822D+00 0.108D+01 0.377D+00 0.363D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.816D+00 0.107D+01 0.375D+00 0.367D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=3.32D-05 MaxDP=1.49D-03 DE=-5.31D-04 OVMax= 1.72D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.85D-05 CP: 9.99D-01 3.00D+00 7.99D-01 8.14D-01 E= -1706.28994191267 Delta-E= -0.000039989448 Rises=F Damp=F DIIS: error= 6.16D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.28994191267 IErMin= 5 ErrMin= 6.16D-05 ErrMax= 6.16D-05 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 3.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D+00 0.172D+00 0.714D-01 0.137D+00 0.752D+00 Coeff: -0.132D+00 0.172D+00 0.714D-01 0.137D+00 0.752D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=4.63D-04 DE=-4.00D-05 OVMax= 8.95D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.24D-06 CP: 9.99D-01 3.00D+00 8.12D-01 7.95D-01 8.58D-01 E= -1706.28994166228 Delta-E= 0.000000250393 Rises=F Damp=F DIIS: error= 5.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -1706.28994191267 IErMin= 6 ErrMin= 5.19D-05 ErrMax= 5.19D-05 EMaxC= 1.00D-01 BMatC= 5.01D-07 BMatP= 4.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-01-0.324D-01-0.178D-02 0.549D-01 0.597D+00 0.359D+00 Coeff: 0.236D-01-0.324D-01-0.178D-02 0.549D-01 0.597D+00 0.359D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=7.72D-06 MaxDP=3.98D-04 DE= 2.50D-07 OVMax= 6.04D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.02D-06 CP: 9.99D-01 3.00D+00 8.05D-01 8.22D-01 9.45D-01 CP: 3.48D-01 E= -1706.28994263573 Delta-E= -0.000000973450 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.28994263573 IErMin= 7 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 4.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-01-0.463D-01-0.120D-01 0.168D-01 0.246D+00 0.192D+00 Coeff-Com: 0.568D+00 Coeff: 0.348D-01-0.463D-01-0.120D-01 0.168D-01 0.246D+00 0.192D+00 Coeff: 0.568D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=8.76D-07 MaxDP=3.51D-05 DE=-9.73D-07 OVMax= 6.67D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.13D-07 CP: 9.99D-01 3.00D+00 8.06D-01 8.22D-01 9.43D-01 CP: 3.81D-01 1.03D+00 E= -1706.28994265477 Delta-E= -0.000000019048 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.28994265477 IErMin= 8 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-01-0.171D-01-0.529D-02 0.202D-02 0.327D-01 0.473D-01 Coeff-Com: 0.285D+00 0.642D+00 Coeff: 0.129D-01-0.171D-01-0.529D-02 0.202D-02 0.327D-01 0.473D-01 Coeff: 0.285D+00 0.642D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=1.19D-05 DE=-1.90D-08 OVMax= 3.43D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.71D-07 CP: 9.99D-01 3.00D+00 8.06D-01 8.24D-01 9.40D-01 CP: 3.81D-01 1.09D+00 8.40D-01 E= -1706.28994265658 Delta-E= -0.000000001805 Rises=F Damp=F DIIS: error= 6.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.28994265658 IErMin= 9 ErrMin= 6.16D-07 ErrMax= 6.16D-07 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-02-0.362D-02-0.137D-02-0.573D-03-0.605D-02 0.556D-02 Coeff-Com: 0.785D-01 0.311D+00 0.614D+00 Coeff: 0.276D-02-0.362D-02-0.137D-02-0.573D-03-0.605D-02 0.556D-02 Coeff: 0.785D-01 0.311D+00 0.614D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=4.30D-06 DE=-1.81D-09 OVMax= 1.28D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 9.99D-01 3.00D+00 8.06D-01 8.24D-01 9.40D-01 CP: 3.86D-01 1.09D+00 9.13D-01 8.49D-01 E= -1706.28994265643 Delta-E= 0.000000000149 Rises=F Damp=F DIIS: error= 5.60D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.28994265658 IErMin=10 ErrMin= 5.60D-07 ErrMax= 5.60D-07 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-03 0.512D-03 0.496D-04-0.554D-03-0.480D-02-0.467D-02 Coeff-Com: -0.231D-02 0.489D-01 0.258D+00 0.705D+00 Coeff: -0.380D-03 0.512D-03 0.496D-04-0.554D-03-0.480D-02-0.467D-02 Coeff: -0.231D-02 0.489D-01 0.258D+00 0.705D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=5.66D-08 MaxDP=3.64D-06 DE= 1.49D-10 OVMax= 8.31D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.99D-08 CP: 9.99D-01 3.00D+00 8.06D-01 8.24D-01 9.41D-01 CP: 3.84D-01 1.10D+00 9.14D-01 8.81D-01 9.79D-01 E= -1706.28994265726 Delta-E= -0.000000000826 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.28994265726 IErMin=11 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 3.68D-12 BMatP= 1.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-03 0.664D-03 0.164D-03-0.264D-03-0.214D-02-0.342D-02 Coeff-Com: -0.948D-02-0.435D-02 0.781D-01 0.419D+00 0.522D+00 Coeff: -0.500D-03 0.664D-03 0.164D-03-0.264D-03-0.214D-02-0.342D-02 Coeff: -0.948D-02-0.435D-02 0.781D-01 0.419D+00 0.522D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=3.92D-07 DE=-8.26D-10 OVMax= 2.12D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 9.99D-01 3.00D+00 8.06D-01 8.24D-01 9.41D-01 CP: 3.84D-01 1.10D+00 9.20D-01 8.94D-01 1.04D+00 CP: 8.76D-01 E= -1706.28994265815 Delta-E= -0.000000000892 Rises=F Damp=F DIIS: error= 2.75D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.28994265815 IErMin=12 ErrMin= 2.75D-08 ErrMax= 2.75D-08 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 3.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.221D-03 0.664D-04-0.247D-04-0.258D-03-0.788D-03 Coeff-Com: -0.441D-02-0.984D-02-0.514D-02 0.916D-01 0.204D+00 0.725D+00 Coeff: -0.167D-03 0.221D-03 0.664D-04-0.247D-04-0.258D-03-0.788D-03 Coeff: -0.441D-02-0.984D-02-0.514D-02 0.916D-01 0.204D+00 0.725D+00 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=6.86D-09 MaxDP=2.01D-07 DE=-8.92D-10 OVMax= 1.23D-06 SCF Done: E(RB+HF-LYP) = -1706.28994266 A.U. after 12 cycles Convg = 0.6860D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865632910443D+02 PE=-1.030002929347D+04 EE= 4.511920624260D+03 Leave Link 502 at Sun Jul 20 14:00:23 2008, MaxMem= 1009254400 cpu: 2023.9 (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= 6743 LenP2D= 27935. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 14:01:01 2008, MaxMem= 1009254400 cpu: 104.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 14:01:12 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 14:03:55 2008, MaxMem= 1009254400 cpu: 604.8 (Enter /share/apps//g03/l716.exe) Dipole = 2.55941579D-04 4.29982462D-05-4.32548155D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000029276 -0.000004718 0.020704479 2 47 0.000009759 0.000015856 0.002529107 3 47 0.000171384 0.000007115 0.000332296 4 47 -0.000189422 0.000015346 0.000309213 5 47 0.000005836 -0.000334770 0.000269171 6 47 -0.001453155 0.001460740 -0.000108217 7 47 0.001457109 0.001479200 -0.000109579 8 47 0.001461343 -0.001490129 -0.000107909 9 47 -0.001462749 -0.001462216 -0.000120469 10 47 0.000009450 0.000304275 0.000285635 11 7 0.000046794 0.000015008 -0.025427883 12 6 -0.002570551 -0.000014760 0.001821854 13 6 0.002542948 -0.000004578 0.001828231 14 6 0.000311381 -0.000014152 -0.000315367 15 1 0.002028579 0.000008986 -0.000279630 16 6 -0.000304798 -0.000006887 -0.000288570 17 1 -0.002030659 -0.000004787 -0.000288670 18 6 -0.000013723 0.000043190 -0.002362422 19 1 0.000656077 0.000012410 0.000179103 20 1 -0.000659396 0.000003644 0.000164632 21 1 0.000013071 -0.000028775 0.000984995 ------------------------------------------------------------------- Cartesian Forces: Max 0.025427883 RMS 0.004245467 Leave Link 716 at Sun Jul 20 14:04:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023983728 RMS 0.001662027 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= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01327 0.02057 0.02064 0.02098 Eigenvalues --- 0.02115 0.02141 0.02178 0.02209 0.02349 Eigenvalues --- 0.02874 0.02874 0.03226 0.03227 0.03462 Eigenvalues --- 0.03674 0.03746 0.04415 0.04416 0.05271 Eigenvalues --- 0.05492 0.05492 0.05678 0.05680 0.05894 Eigenvalues --- 0.05922 0.06091 0.06320 0.07533 0.07534 Eigenvalues --- 0.09312 0.09836 0.11140 0.11141 0.12197 Eigenvalues --- 0.12786 0.12852 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16242 0.21993 0.22000 0.23590 Eigenvalues --- 0.25000 0.33176 0.33312 0.33806 0.33968 Eigenvalues --- 0.34369 0.41019 0.43829 0.44628 0.46003 Eigenvalues --- 0.54805 0.565731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.24220742D-03. Quartic linear search produced a step of 1.22570. Iteration 1 RMS(Cart)= 0.04014802 RMS(Int)= 0.01528928 Iteration 2 RMS(Cart)= 0.03068399 RMS(Int)= 0.00186648 Iteration 3 RMS(Cart)= 0.00427083 RMS(Int)= 0.00003966 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.61757 0.00070 0.01169 0.00976 0.02150 5.63907 R2 5.61418 0.00070 0.01161 0.00951 0.02117 5.63535 R3 5.61814 0.00069 0.01151 0.00938 0.02094 5.63909 R4 5.61958 0.00069 0.01155 0.00949 0.02110 5.64068 R5 4.13862 0.02398 0.34758 0.08009 0.42768 4.56630 R6 5.61606 0.00070 0.01129 0.01813 0.02946 5.64552 R7 5.62023 0.00071 0.01157 0.01873 0.03034 5.65057 R8 5.62004 0.00076 0.01248 0.02067 0.03319 5.65323 R9 5.61789 0.00074 0.01213 0.01995 0.03212 5.65001 R10 5.35332 -0.00039 -0.00342 -0.00283 -0.00632 5.34700 R11 5.44515 0.00048 0.00884 0.01186 0.02072 5.46587 R12 5.44469 0.00048 0.00883 0.01184 0.02070 5.46538 R13 5.35428 -0.00040 -0.00353 -0.00304 -0.00664 5.34764 R14 5.35246 -0.00039 -0.00333 -0.00268 -0.00608 5.34638 R15 5.44508 0.00048 0.00879 0.01182 0.02064 5.46572 R16 5.44594 0.00047 0.00863 0.01144 0.02010 5.46604 R17 5.35336 -0.00040 -0.00347 -0.00289 -0.00644 5.34692 R18 5.44551 0.00049 0.00851 0.01104 0.01957 5.46508 R19 5.44572 0.00049 0.00860 0.01122 0.01984 5.46557 R20 5.34258 -0.00145 -0.01674 -0.02058 -0.03739 5.30519 R21 5.34241 -0.00143 -0.01665 -0.02083 -0.03754 5.30487 R22 5.34310 -0.00144 -0.01682 -0.02112 -0.03801 5.30509 R23 5.34283 -0.00145 -0.01678 -0.02064 -0.03749 5.30534 R24 5.44519 0.00049 0.00862 0.01132 0.01996 5.46514 R25 5.44535 0.00049 0.00852 0.01103 0.01958 5.46493 R26 2.57389 -0.00060 0.03437 -0.03405 0.00031 2.57420 R27 2.57398 -0.00062 0.03402 -0.03385 0.00017 2.57415 R28 2.65212 0.00080 -0.00795 0.01109 0.00313 2.65526 R29 2.05817 -0.00186 -0.03578 0.01830 -0.01748 2.04069 R30 2.65215 0.00079 -0.00812 0.01117 0.00305 2.65521 R31 2.05818 -0.00187 -0.03593 0.01838 -0.01755 2.04063 R32 2.65968 0.00021 0.02632 -0.02270 0.00363 2.66331 R33 2.05306 -0.00066 -0.02547 0.01759 -0.00788 2.04518 R34 2.65967 0.00021 0.02655 -0.02290 0.00365 2.66332 R35 2.05305 -0.00066 -0.02550 0.01764 -0.00786 2.04519 R36 2.05619 -0.00099 -0.02588 0.01580 -0.01008 2.04611 A1 1.47544 -0.00072 -0.00948 -0.01016 -0.01950 1.45594 A2 2.40388 0.00036 0.00473 0.00506 0.00972 2.41360 A3 1.47508 -0.00072 -0.00948 -0.01015 -0.01948 1.45560 A4 2.40392 0.00036 0.00484 0.00535 0.01011 2.41403 A5 2.40386 0.00036 0.00475 0.00510 0.00978 2.41364 A6 2.40419 0.00035 0.00464 0.00480 0.00936 2.41355 A7 1.47833 -0.00038 -0.00509 -0.00731 -0.01233 1.46601 A8 1.47865 -0.00036 -0.00498 -0.00721 -0.01211 1.46654 A9 2.08143 0.00019 0.00261 0.00363 0.00621 2.08763 A10 2.08091 0.00019 0.00257 0.00354 0.00609 2.08700 A11 1.77444 -0.00016 -0.00221 -0.00297 -0.00516 1.76929 A12 1.57095 0.00002 0.00023 0.00042 0.00065 1.57160 A13 1.77458 -0.00016 -0.00219 -0.00292 -0.00509 1.76949 A14 2.08086 0.00019 0.00257 0.00355 0.00610 2.08696 A15 2.08032 0.00019 0.00256 0.00353 0.00606 2.08638 A16 1.77484 -0.00016 -0.00220 -0.00294 -0.00512 1.76972 A17 1.57128 0.00002 0.00020 0.00036 0.00057 1.57185 A18 1.77451 -0.00016 -0.00218 -0.00291 -0.00507 1.76944 A19 2.08008 0.00017 0.00234 0.00309 0.00540 2.08548 A20 2.08072 0.00017 0.00235 0.00314 0.00546 2.08618 A21 1.57065 -0.00002 -0.00024 -0.00043 -0.00067 1.56998 A22 1.77417 -0.00018 -0.00226 -0.00289 -0.00513 1.76904 A23 1.77442 -0.00018 -0.00227 -0.00292 -0.00517 1.76925 A24 2.08413 0.00049 0.00654 0.00757 0.01401 2.09814 A25 2.08345 0.00050 0.00660 0.00760 0.01410 2.09755 A26 1.77673 0.00006 0.00070 0.00097 0.00166 1.77840 A27 1.77673 0.00007 0.00086 0.00129 0.00213 1.77886 A28 1.57051 0.00000 -0.00002 -0.00004 -0.00006 1.57045 A29 2.08450 0.00050 0.00654 0.00756 0.01401 2.09851 A30 2.08444 0.00050 0.00660 0.00762 0.01413 2.09857 A31 1.77675 0.00006 0.00070 0.00094 0.00163 1.77839 A32 1.77701 0.00007 0.00086 0.00129 0.00214 1.77915 A33 1.57113 0.00000 0.00001 0.00003 0.00004 1.57117 A34 2.08301 0.00050 0.00661 0.00771 0.01423 2.09724 A35 2.08414 0.00050 0.00660 0.00761 0.01411 2.09826 A36 1.77634 0.00006 0.00072 0.00098 0.00169 1.77803 A37 1.57034 0.00000 0.00002 0.00003 0.00004 1.57038 A38 1.77681 0.00007 0.00088 0.00133 0.00219 1.77900 A39 2.08364 0.00050 0.00658 0.00766 0.01414 2.09779 A40 2.08364 0.00050 0.00662 0.00766 0.01418 2.09782 A41 1.77708 0.00006 0.00069 0.00096 0.00164 1.77873 A42 1.57121 0.00000 -0.00001 -0.00001 -0.00003 1.57118 A43 1.77723 0.00007 0.00085 0.00129 0.00213 1.77936 A44 2.08127 0.00017 0.00239 0.00319 0.00556 2.08683 A45 2.08014 0.00017 0.00240 0.00323 0.00560 2.08575 A46 1.57030 -0.00002 -0.00019 -0.00035 -0.00055 1.56976 A47 1.77438 -0.00018 -0.00226 -0.00290 -0.00513 1.76924 A48 1.77409 -0.00018 -0.00227 -0.00293 -0.00518 1.76892 A49 2.11074 -0.00044 -0.00980 0.00394 -0.00586 2.10488 A50 2.11083 -0.00042 -0.00969 0.00405 -0.00564 2.10519 A51 2.06162 0.00085 0.01950 -0.00799 0.01150 2.07311 A52 2.14212 -0.00055 -0.01601 0.00717 -0.00884 2.13328 A53 2.03313 -0.00061 0.01647 -0.02125 -0.00478 2.02835 A54 2.10793 0.00116 -0.00046 0.01408 0.01362 2.12155 A55 2.14214 -0.00055 -0.01629 0.00736 -0.00893 2.13321 A56 2.03310 -0.00060 0.01665 -0.02129 -0.00464 2.02846 A57 2.10795 0.00115 -0.00036 0.01392 0.01356 2.12151 A58 2.07242 0.00044 0.00461 0.00109 0.00571 2.07813 A59 2.09099 -0.00007 -0.01194 0.00809 -0.00386 2.08714 A60 2.11977 -0.00037 0.00733 -0.00918 -0.00186 2.11792 A61 2.07237 0.00045 0.00498 0.00087 0.00586 2.07823 A62 2.09089 -0.00006 -0.01204 0.00834 -0.00370 2.08718 A63 2.11993 -0.00039 0.00706 -0.00921 -0.00215 2.11777 A64 2.07570 -0.00065 0.00321 -0.00851 -0.00529 2.07041 A65 2.10363 0.00034 -0.00149 0.00436 0.00286 2.10649 A66 2.10385 0.00031 -0.00171 0.00415 0.00243 2.10628 D1 -0.59844 -0.00008 -0.00092 -0.00097 -0.00196 -0.60040 D2 0.60042 0.00009 0.00105 0.00127 0.00239 0.60281 D3 2.54265 -0.00008 -0.00104 -0.00135 -0.00246 2.54019 D4 -2.54168 0.00008 0.00093 0.00089 0.00189 -2.53979 D5 0.59940 0.00008 0.00091 0.00098 0.00196 0.60136 D6 -0.59975 -0.00009 -0.00108 -0.00130 -0.00246 -0.60220 D7 -2.54223 0.00008 0.00091 0.00095 0.00192 -2.54031 D8 2.54181 -0.00009 -0.00109 -0.00133 -0.00249 2.53931 D9 -0.60014 -0.00007 -0.00087 -0.00090 -0.00184 -0.60197 D10 0.59851 0.00009 0.00113 0.00140 0.00260 0.60110 D11 2.54196 -0.00007 -0.00075 -0.00052 -0.00134 2.54062 D12 -2.54258 0.00010 0.00125 0.00178 0.00310 -2.53949 D13 0.59943 0.00007 0.00089 0.00091 0.00187 0.60130 D14 -0.59964 -0.00009 -0.00108 -0.00133 -0.00248 -0.60212 D15 -2.54212 0.00007 0.00089 0.00095 0.00190 -2.54022 D16 2.54199 -0.00009 -0.00107 -0.00130 -0.00244 2.53954 D17 2.35254 0.00000 0.00004 0.00025 0.00030 2.35284 D18 -0.78895 0.00000 0.00017 0.00071 0.00088 -0.78807 D19 0.78141 0.00000 -0.00004 -0.00007 -0.00011 0.78130 D20 -2.36008 0.00000 0.00009 0.00038 0.00047 -2.35962 D21 -0.78980 -0.00001 -0.00014 -0.00030 -0.00045 -0.79025 D22 2.35190 0.00000 -0.00001 0.00015 0.00013 2.35203 D23 -2.36024 0.00000 -0.00005 -0.00012 -0.00017 -2.36041 D24 0.78146 0.00000 0.00008 0.00034 0.00041 0.78187 D25 -0.59656 0.00017 0.00226 0.00282 0.00507 -0.59149 D26 0.59762 -0.00017 -0.00222 -0.00271 -0.00492 0.59270 D27 0.59604 -0.00017 -0.00228 -0.00284 -0.00510 0.59093 D28 -0.59773 0.00017 0.00224 0.00274 0.00497 -0.59276 D29 0.59783 -0.00018 -0.00229 -0.00278 -0.00505 0.59277 D30 -0.59563 0.00018 0.00233 0.00287 0.00519 -0.59044 D31 0.59603 -0.00018 -0.00231 -0.00282 -0.00512 0.59091 D32 -0.59781 0.00018 0.00228 0.00278 0.00505 -0.59276 D33 -1.04499 -0.00012 -0.00174 -0.00232 -0.00404 -1.04902 D34 -0.00002 -0.00001 -0.00021 -0.00045 -0.00065 -0.00068 D35 0.00000 0.00000 -0.00016 -0.00045 -0.00061 -0.00062 D36 1.04496 0.00011 0.00137 0.00141 0.00277 1.04773 D37 1.55294 0.00022 0.00292 0.00332 0.00619 1.55913 D38 0.43846 -0.00003 -0.00038 -0.00027 -0.00070 0.43777 D39 0.43972 0.00018 0.00230 0.00221 0.00452 0.44424 D40 -0.67476 -0.00007 -0.00100 -0.00138 -0.00236 -0.67712 D41 -1.55402 -0.00022 -0.00296 -0.00344 -0.00635 -1.56038 D42 -0.43867 0.00003 0.00034 0.00015 0.00054 -0.43813 D43 -0.44022 -0.00018 -0.00228 -0.00220 -0.00449 -0.44470 D44 0.67514 0.00007 0.00102 0.00140 0.00240 0.67754 D45 0.00000 0.00000 0.00016 0.00045 0.00061 0.00062 D46 -1.04501 -0.00011 -0.00136 -0.00136 -0.00271 -1.04772 D47 1.04506 0.00012 0.00172 0.00229 0.00399 1.04905 D48 0.00005 0.00001 0.00020 0.00047 0.00067 0.00071 D49 1.04494 0.00012 0.00177 0.00239 0.00414 1.04908 D50 0.00006 0.00001 0.00020 0.00048 0.00068 0.00073 D51 0.00000 0.00000 0.00016 0.00045 0.00061 0.00062 D52 -1.04488 -0.00011 -0.00141 -0.00146 -0.00285 -1.04773 D53 -1.55298 -0.00022 -0.00292 -0.00334 -0.00621 -1.55919 D54 -0.43722 0.00003 0.00043 0.00033 0.00080 -0.43642 D55 -0.44022 -0.00018 -0.00234 -0.00232 -0.00468 -0.44489 D56 0.67554 0.00007 0.00100 0.00135 0.00234 0.67788 D57 1.55444 0.00022 0.00292 0.00335 0.00622 1.56067 D58 0.43891 -0.00003 -0.00041 -0.00029 -0.00074 0.43816 D59 0.44086 0.00018 0.00228 0.00219 0.00448 0.44534 D60 -0.67468 -0.00008 -0.00104 -0.00146 -0.00249 -0.67717 D61 0.00000 0.00000 -0.00016 -0.00045 -0.00061 -0.00062 D62 1.04465 0.00011 0.00143 0.00150 0.00291 1.04756 D63 -1.04529 -0.00012 -0.00173 -0.00230 -0.00401 -1.04930 D64 -0.00064 -0.00001 -0.00014 -0.00035 -0.00048 -0.00113 D65 -1.55459 -0.00022 -0.00294 -0.00355 -0.00645 -1.56104 D66 -0.43874 0.00004 0.00042 0.00023 0.00070 -0.43805 D67 -0.44114 -0.00020 -0.00268 -0.00309 -0.00579 -0.44693 D68 0.67470 0.00005 0.00069 0.00069 0.00136 0.67607 D69 1.55310 0.00022 0.00291 0.00345 0.00632 1.55942 D70 0.43713 -0.00004 -0.00048 -0.00038 -0.00090 0.43622 D71 0.44093 0.00021 0.00270 0.00311 0.00583 0.44676 D72 -0.67505 -0.00005 -0.00069 -0.00072 -0.00139 -0.67644 D73 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D74 1.04568 0.00020 0.00264 0.00336 0.00598 1.05165 D75 -1.04606 -0.00020 -0.00266 -0.00339 -0.00602 -1.05208 D76 -0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00006 D77 -1.04585 -0.00020 -0.00262 -0.00325 -0.00585 -1.05170 D78 0.00000 0.00000 0.00002 0.00006 0.00009 0.00008 D79 0.00002 0.00000 0.00001 0.00003 0.00004 0.00006 D80 1.04586 0.00020 0.00266 0.00334 0.00598 1.05184 D81 1.04592 0.00020 0.00262 0.00326 0.00586 1.05178 D82 0.00018 0.00000 0.00001 0.00004 0.00005 0.00023 D83 0.00002 0.00000 0.00001 0.00003 0.00004 0.00006 D84 -1.04572 -0.00020 -0.00260 -0.00319 -0.00577 -1.05150 D85 -0.00037 0.00000 0.00002 0.00004 0.00007 -0.00030 D86 1.04560 0.00020 0.00269 0.00345 0.00611 1.05171 D87 -1.04599 -0.00020 -0.00268 -0.00343 -0.00608 -1.05207 D88 -0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00006 D89 -1.55220 -0.00022 -0.00300 -0.00367 -0.00663 -1.55882 D90 -0.43977 -0.00021 -0.00273 -0.00321 -0.00596 -0.44573 D91 -0.43782 0.00004 0.00042 0.00022 0.00069 -0.43713 D92 0.67462 0.00005 0.00069 0.00068 0.00135 0.67597 D93 1.55429 0.00022 0.00299 0.00362 0.00657 1.56086 D94 0.44083 0.00020 0.00266 0.00305 0.00573 0.44656 D95 0.43895 -0.00004 -0.00042 -0.00026 -0.00073 0.43822 D96 -0.67451 -0.00006 -0.00075 -0.00083 -0.00157 -0.67608 D97 -3.14154 0.00000 0.00006 0.00029 0.00035 -3.14119 D98 0.00004 0.00000 0.00005 0.00026 0.00031 0.00035 D99 -0.00005 0.00000 -0.00006 -0.00015 -0.00022 -0.00027 D100 3.14153 0.00000 -0.00008 -0.00018 -0.00026 3.14127 D101 3.14151 0.00000 0.00005 -0.00004 0.00000 3.14151 D102 -0.00001 0.00000 -0.00011 -0.00044 -0.00055 -0.00056 D103 0.00002 0.00000 0.00017 0.00039 0.00056 0.00059 D104 -3.14150 0.00000 0.00001 0.00000 0.00002 -3.14149 D105 0.00003 0.00000 -0.00014 -0.00025 -0.00039 -0.00036 D106 3.14148 0.00000 -0.00001 0.00010 0.00009 3.14157 D107 -3.14155 0.00000 -0.00012 -0.00023 -0.00035 3.14129 D108 -0.00010 0.00000 0.00001 0.00012 0.00013 0.00003 D109 0.00003 0.00000 -0.00007 -0.00022 -0.00029 -0.00026 D110 -3.14155 0.00000 -0.00003 -0.00013 -0.00015 3.14148 D111 3.14155 0.00000 0.00009 0.00019 0.00029 -3.14135 D112 -0.00003 0.00000 0.00014 0.00028 0.00042 0.00040 D113 0.00002 0.00000 0.00023 0.00042 0.00065 0.00067 D114 -3.14104 -0.00001 -0.00057 -0.00165 -0.00223 3.13992 D115 -3.14143 0.00000 0.00010 0.00006 0.00016 -3.14127 D116 0.00069 -0.00001 -0.00070 -0.00201 -0.00271 -0.00202 D117 -0.00005 0.00000 -0.00013 -0.00019 -0.00032 -0.00037 D118 3.14101 0.00001 0.00067 0.00188 0.00255 -3.13962 D119 3.14153 0.00000 -0.00018 -0.00029 -0.00046 3.14106 D120 -0.00060 0.00001 0.00062 0.00178 0.00241 0.00181 Item Value Threshold Converged? Maximum Force 0.023984 0.000450 NO RMS Force 0.001662 0.000300 NO Maximum Displacement 0.315711 0.001800 NO RMS Displacement 0.074713 0.001200 NO Predicted change in Energy=-4.436620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 14:04:17 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 -0.000466 -0.000259 0.168874 2 47 0 0.000515 0.000555 7.075382 3 47 0 1.999184 0.000060 4.854940 4 47 0 -2.000477 -0.000771 4.853439 5 47 0 -0.000463 -2.001825 4.852791 6 47 0 1.404186 -1.403224 2.396722 7 47 0 -1.403202 -1.403139 2.395347 8 47 0 -1.404163 1.404195 2.396395 9 47 0 1.403303 1.403990 2.397609 10 47 0 -0.001332 2.001556 4.853845 11 7 0 0.000185 0.000040 -2.247509 12 6 0 -1.172118 -0.004879 -2.941259 13 6 0 1.172625 0.004332 -2.940979 14 6 0 -1.211634 -0.005350 -4.345806 15 1 0 -2.076054 -0.008472 -2.350462 16 6 0 1.212366 0.004549 -4.345491 17 1 0 2.076466 0.008046 -2.350091 18 6 0 0.000456 -0.000137 -5.064917 19 1 0 -2.167448 -0.009367 -4.853440 20 1 0 2.168245 0.008148 -4.853018 21 1 0 0.000712 -0.001921 -6.147670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.906509 0.000000 3 Ag 5.094882 2.987481 0.000000 4 Ag 5.093643 2.990151 3.999661 0.000000 5 Ag 5.093658 2.991561 2.829512 2.829183 0.000000 6 Ag 2.984069 5.082396 2.892415 4.426518 2.891995 7 Ag 2.982100 5.083651 4.426601 2.892334 2.892254 8 Ag 2.984075 5.082937 4.427055 2.892505 4.427780 9 Ag 2.984919 5.081241 2.892156 4.426078 4.426969 10 Ag 5.094725 2.989856 2.829850 2.829469 4.003382 11 N 2.416383 9.322892 7.378400 7.377406 7.377109 12 C 3.323510 10.085049 8.416526 7.838592 8.130670 13 C 3.323754 10.084708 7.839615 8.415554 8.132875 14 C 4.674322 11.485334 9.744902 9.233007 9.490366 15 H 3.264229 9.651879 8.278011 7.204302 7.756829 16 C 4.674449 11.484988 9.234015 9.743855 9.492359 17 H 3.264796 9.651382 7.205450 8.277221 7.761103 18 C 5.233790 12.140299 10.119213 10.118178 10.117692 19 H 5.469875 12.124231 10.564732 9.708319 10.142813 20 H 5.470171 12.123772 9.709433 10.563789 10.146232 21 H 6.316544 13.223053 11.182635 11.181644 11.180777 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.807388 0.000000 8 Ag 3.970948 2.807334 0.000000 9 Ag 2.807214 3.969439 2.807466 0.000000 10 Ag 4.427806 4.427347 2.892030 2.891916 0.000000 11 N 5.050669 5.049210 5.050712 5.051429 7.378028 12 C 6.089890 5.521585 5.525385 6.092718 8.133890 13 C 5.525024 6.090338 6.089910 5.523837 8.131811 14 C 7.366021 6.887209 6.890657 7.368703 9.493476 15 H 6.049229 4.992047 4.997971 6.053524 7.761877 16 C 6.890287 7.366252 7.366020 6.889433 9.491516 17 H 4.997587 6.051339 6.049226 4.994243 7.758093 18 C 7.721086 7.719728 7.721157 7.721971 10.118726 19 H 8.201480 7.421023 7.425689 8.205215 10.147278 20 H 7.425260 8.202789 8.201526 7.423281 10.144157 21 H 8.771547 8.770263 8.772222 8.773006 11.182453 11 12 13 14 15 11 N 0.000000 12 C 1.362207 0.000000 13 C 1.362179 2.344760 0.000000 14 C 2.423094 1.405103 2.767368 0.000000 15 H 2.078808 1.079887 3.301937 2.174541 0.000000 16 C 2.423000 2.767258 1.405074 2.424021 3.846299 17 H 2.078828 3.301960 1.079857 3.846383 4.152553 18 C 2.817407 2.425875 2.425925 1.409365 3.417634 19 H 3.389631 2.155722 3.848868 1.082261 2.504646 20 H 3.389576 3.848768 2.155729 3.417752 4.927183 21 H 3.900161 3.414177 3.414131 2.171753 4.328024 16 17 18 19 20 16 C 0.000000 17 H 2.174466 0.000000 18 C 1.409370 3.417626 0.000000 19 H 3.417800 4.927258 2.178214 0.000000 20 H 1.082266 2.504609 2.178137 4.335729 0.000000 21 H 2.171635 4.327870 1.082755 2.525076 2.524762 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1450874 0.0531213 0.0526514 Leave Link 202 at Sun Jul 20 14:04:29 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 116 alpha electrons 116 beta electrons nuclear repulsion energy 3266.7512158032 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 14:04:40 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6704 LenP2D= 27624. 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 14:05:06 2008, MaxMem= 1009254400 cpu: 61.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 14:05:18 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= 13341.9601926826 Leave Link 401 at Sun Jul 20 14:05:46 2008, MaxMem= 1009254400 cpu: 67.6 (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. 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= -1706.29242417383 DIIS: error= 2.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29242417383 IErMin= 1 ErrMin= 2.97D-03 ErrMax= 2.97D-03 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.046 Goal= None Shift= 0.000 GapD= 0.046 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=7.23D-04 MaxDP=5.12D-02 OVMax= 3.05D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.81D-04 CP: 1.00D+00 E= -1706.29312929380 Delta-E= -0.000705119971 Rises=F Damp=T DIIS: error= 2.20D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29312929380 IErMin= 2 ErrMin= 2.20D-03 ErrMax= 2.20D-03 EMaxC= 1.00D-01 BMatC= 8.10D-04 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02 Coeff-Com: -0.176D+01 0.276D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.172D+01 0.272D+01 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.48D-04 MaxDP=3.74D-02 DE=-7.05D-04 OVMax= 1.22D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.68D-04 CP: 9.99D-01 3.00D+00 E= -1706.29474341051 Delta-E= -0.001614116706 Rises=F Damp=F DIIS: error= 2.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29474341051 IErMin= 2 ErrMin= 2.20D-03 ErrMax= 2.34D-03 EMaxC= 1.00D-01 BMatC= 5.15D-04 BMatP= 8.10D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.34D-02 Coeff-Com: -0.149D+01 0.196D+01 0.524D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.145D+01 0.192D+01 0.536D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=6.99D-03 DE=-1.61D-03 OVMax= 1.05D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.31D-04 CP: 9.99D-01 3.00D+00 6.76D-01 E= -1706.29527364495 Delta-E= -0.000530234445 Rises=F Damp=F DIIS: error= 3.31D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29527364495 IErMin= 4 ErrMin= 3.31D-04 ErrMax= 3.31D-04 EMaxC= 1.00D-01 BMatC= 2.82D-05 BMatP= 5.15D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: -0.931D+00 0.122D+01 0.358D+00 0.351D+00 Coeff-En: 0.000D+00 0.000D+00 0.107D-01 0.989D+00 Coeff: -0.928D+00 0.122D+01 0.357D+00 0.353D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.94D-05 MaxDP=2.61D-03 DE=-5.30D-04 OVMax= 3.89D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.14D-05 CP: 9.99D-01 3.00D+00 7.36D-01 7.35D-01 E= -1706.29531834646 Delta-E= -0.000044701506 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29531834646 IErMin= 5 ErrMin= 5.83D-05 ErrMax= 5.83D-05 EMaxC= 1.00D-01 BMatC= 9.45D-07 BMatP= 2.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D+00 0.402D+00 0.125D+00 0.188D+00 0.592D+00 Coeff: -0.307D+00 0.402D+00 0.125D+00 0.188D+00 0.592D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=5.95D-04 DE=-4.47D-05 OVMax= 1.35D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.53D-06 CP: 9.99D-01 3.00D+00 7.13D-01 8.05D-01 8.95D-01 E= -1706.29531909830 Delta-E= -0.000000751837 Rises=F Damp=F DIIS: error= 8.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29531909830 IErMin= 5 ErrMin= 5.83D-05 ErrMax= 8.78D-05 EMaxC= 1.00D-01 BMatC= 7.28D-07 BMatP= 9.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-01-0.565D-01-0.987D-02 0.550D-01 0.509D+00 0.461D+00 Coeff: 0.420D-01-0.565D-01-0.987D-02 0.550D-01 0.509D+00 0.461D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.59D-06 MaxDP=2.52D-04 DE=-7.52D-07 OVMax= 4.14D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.80D-06 CP: 9.99D-01 3.00D+00 7.24D-01 7.89D-01 9.27D-01 CP: 6.33D-01 E= -1706.29532010628 Delta-E= -0.000001007981 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29532010628 IErMin= 7 ErrMin= 6.27D-06 ErrMax= 6.27D-06 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 7.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-01-0.602D-01-0.143D-01 0.176D-01 0.211D+00 0.218D+00 Coeff-Com: 0.582D+00 Coeff: 0.454D-01-0.602D-01-0.143D-01 0.176D-01 0.211D+00 0.218D+00 Coeff: 0.582D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=6.03D-05 DE=-1.01D-06 OVMax= 8.56D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.02D-06 CP: 9.99D-01 3.00D+00 7.23D-01 7.95D-01 9.17D-01 CP: 6.53D-01 1.01D+00 E= -1706.29532012303 Delta-E= -0.000000016748 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29532012303 IErMin= 8 ErrMin= 2.64D-06 ErrMax= 2.64D-06 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-01-0.199D-01-0.503D-02 0.125D-02 0.247D-01 0.320D-01 Coeff-Com: 0.299D+00 0.653D+00 Coeff: 0.151D-01-0.199D-01-0.503D-02 0.125D-02 0.247D-01 0.320D-01 Coeff: 0.299D+00 0.653D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.40D-07 MaxDP=1.36D-05 DE=-1.67D-08 OVMax= 3.73D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.05D-07 CP: 9.99D-01 3.00D+00 7.24D-01 7.96D-01 9.15D-01 CP: 6.51D-01 1.08D+00 8.09D-01 E= -1706.29532013032 Delta-E= -0.000000007291 Rises=F Damp=F DIIS: error= 6.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29532013032 IErMin= 9 ErrMin= 6.61D-07 ErrMax= 6.61D-07 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-02-0.522D-02-0.141D-02-0.834D-03-0.723D-03 0.342D-02 Coeff-Com: 0.798D-01 0.288D+00 0.633D+00 Coeff: 0.398D-02-0.522D-02-0.141D-02-0.834D-03-0.723D-03 0.342D-02 Coeff: 0.798D-01 0.288D+00 0.633D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=4.45D-06 DE=-7.29D-09 OVMax= 1.21D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 9.99D-01 3.00D+00 7.24D-01 7.96D-01 9.17D-01 CP: 6.52D-01 1.09D+00 8.85D-01 8.77D-01 E= -1706.29532013174 Delta-E= -0.000000001422 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29532013174 IErMin=10 ErrMin= 3.75D-07 ErrMax= 3.75D-07 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-04 0.719D-04-0.396D-04-0.431D-03-0.292D-02-0.568D-03 Coeff-Com: -0.485D-02 0.510D-01 0.294D+00 0.664D+00 Coeff: -0.469D-04 0.719D-04-0.396D-04-0.431D-03-0.292D-02-0.568D-03 Coeff: -0.485D-02 0.510D-01 0.294D+00 0.664D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.48D-08 MaxDP=3.74D-06 DE=-1.42D-09 OVMax= 7.34D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.05D-08 CP: 9.99D-01 3.00D+00 7.24D-01 7.96D-01 9.17D-01 CP: 6.55D-01 1.09D+00 8.90D-01 9.15D-01 8.82D-01 E= -1706.29532013162 Delta-E= 0.000000000124 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1706.29532013174 IErMin=11 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 4.87D-12 BMatP= 2.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-03 0.831D-03 0.182D-03-0.143D-03-0.199D-02-0.116D-02 Coeff-Com: -0.144D-01-0.764D-02 0.940D-01 0.409D+00 0.522D+00 Coeff: -0.628D-03 0.831D-03 0.182D-03-0.143D-03-0.199D-02-0.116D-02 Coeff: -0.144D-01-0.764D-02 0.940D-01 0.409D+00 0.522D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=5.54D-07 DE= 1.24D-10 OVMax= 1.98D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 9.99D-01 3.00D+00 7.24D-01 7.96D-01 9.16D-01 CP: 6.55D-01 1.09D+00 8.94D-01 9.33D-01 9.38D-01 CP: 8.39D-01 E= -1706.29532013247 Delta-E= -0.000000000859 Rises=F Damp=F DIIS: error= 4.24D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.29532013247 IErMin=12 ErrMin= 4.24D-08 ErrMax= 4.24D-08 EMaxC= 1.00D-01 BMatC= 3.86D-13 BMatP= 4.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-03 0.410D-03 0.938D-04-0.233D-04-0.684D-03-0.646D-03 Coeff-Com: -0.729D-02-0.981D-02 0.184D-01 0.156D+00 0.268D+00 0.575D+00 Coeff: -0.310D-03 0.410D-03 0.938D-04-0.233D-04-0.684D-03-0.646D-03 Coeff: -0.729D-02-0.981D-02 0.184D-01 0.156D+00 0.268D+00 0.575D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.93D-09 MaxDP=1.89D-07 DE=-8.59D-10 OVMax= 8.93D-07 SCF Done: E(RB+HF-LYP) = -1706.29532013 A.U. after 12 cycles Convg = 0.7930D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865599023328D+02 PE=-1.024304655030D+04 EE= 4.483440112034D+03 Leave Link 502 at Sun Jul 20 14:14:13 2008, MaxMem= 1009254400 cpu: 1974.2 (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= 6704 LenP2D= 27624. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 14:14:50 2008, MaxMem= 1009254400 cpu: 102.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 14:15:01 2008, MaxMem= 1009254400 cpu: 0.1 (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 14:17:39 2008, MaxMem= 1009254400 cpu: 585.1 (Enter /share/apps//g03/l716.exe) Dipole = 1.76338026D-04-6.97433435D-04-3.91999526D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000022726 -0.000010093 0.002486416 2 47 0.000007096 0.000010257 0.000487997 3 47 -0.000217960 0.000003303 -0.000252404 4 47 0.000204671 0.000006257 -0.000264166 5 47 0.000001248 0.000094374 -0.000269098 6 47 -0.000381045 0.000397559 0.000280813 7 47 0.000388796 0.000403938 0.000276879 8 47 0.000390145 -0.000406677 0.000279053 9 47 -0.000386069 -0.000395584 0.000275531 10 47 0.000005650 -0.000110105 -0.000255633 11 7 -0.000008196 -0.000037513 -0.004272731 12 6 0.008138014 0.000054349 -0.001234897 13 6 -0.008147372 0.000048793 -0.001260113 14 6 0.001582814 0.000070614 -0.000155722 15 1 -0.003858469 -0.000015834 0.002194545 16 6 -0.001567724 0.000001650 -0.000192786 17 1 0.003871199 0.000003605 0.002211410 18 6 0.000008224 -0.000194956 0.005481700 19 1 -0.002054323 -0.000022966 -0.001614392 20 1 0.002056711 0.000005071 -0.001605912 21 1 -0.000010683 0.000093957 -0.002596493 ------------------------------------------------------------------- Cartesian Forces: Max 0.008147372 RMS 0.002021393 Leave Link 716 at Sun Jul 20 14:17:50 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004450295 RMS 0.000666974 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 2 3 Trust test= 1.21D+01 RLast= 4.52D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.01336 0.02057 0.02064 0.02097 Eigenvalues --- 0.02114 0.02141 0.02176 0.02207 0.02350 Eigenvalues --- 0.02867 0.02867 0.03158 0.03159 0.03433 Eigenvalues --- 0.03687 0.03760 0.04408 0.04411 0.04525 Eigenvalues --- 0.05312 0.05488 0.05489 0.05690 0.05691 Eigenvalues --- 0.05880 0.06081 0.06093 0.06313 0.07539 Eigenvalues --- 0.07540 0.09523 0.10349 0.11081 0.11084 Eigenvalues --- 0.12750 0.12817 0.16000 0.16000 0.16000 Eigenvalues --- 0.16016 0.16203 0.22000 0.22086 0.23602 Eigenvalues --- 0.25000 0.33176 0.33520 0.33835 0.33968 Eigenvalues --- 0.34932 0.41028 0.43838 0.44631 0.46001 Eigenvalues --- 0.54821 0.566631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.97347735D-04. Quartic linear search produced a step of 0.19973. Iteration 1 RMS(Cart)= 0.01864123 RMS(Int)= 0.00000997 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.63907 0.00011 0.00429 0.00133 0.00563 5.64471 R2 5.63535 0.00010 0.00423 0.00114 0.00538 5.64073 R3 5.63909 0.00010 0.00418 0.00117 0.00536 5.64445 R4 5.64068 0.00010 0.00421 0.00130 0.00552 5.64620 R5 4.56630 0.00305 0.08542 0.01776 0.10318 4.66948 R6 5.64552 0.00010 0.00588 0.00238 0.00828 5.65380 R7 5.65057 0.00011 0.00606 0.00263 0.00870 5.65927 R8 5.65323 0.00015 0.00663 0.00348 0.01012 5.66335 R9 5.65001 0.00014 0.00641 0.00316 0.00959 5.65960 R10 5.34700 -0.00016 -0.00126 -0.00149 -0.00277 5.34423 R11 5.46587 -0.00009 0.00414 -0.00152 0.00262 5.46850 R12 5.46538 -0.00009 0.00413 -0.00152 0.00262 5.46800 R13 5.34764 -0.00016 -0.00133 -0.00158 -0.00292 5.34472 R14 5.34638 -0.00016 -0.00121 -0.00144 -0.00267 5.34371 R15 5.46572 -0.00009 0.00412 -0.00151 0.00262 5.46834 R16 5.46604 -0.00009 0.00401 -0.00165 0.00237 5.46841 R17 5.34692 -0.00016 -0.00129 -0.00149 -0.00280 5.34413 R18 5.46508 -0.00008 0.00391 -0.00173 0.00218 5.46726 R19 5.46557 -0.00008 0.00396 -0.00169 0.00228 5.46785 R20 5.30519 -0.00033 -0.00747 -0.00373 -0.01122 5.29398 R21 5.30487 -0.00032 -0.00750 -0.00387 -0.01139 5.29348 R22 5.30509 -0.00033 -0.00759 -0.00391 -0.01152 5.29357 R23 5.30534 -0.00034 -0.00749 -0.00377 -0.01127 5.29407 R24 5.46514 -0.00007 0.00399 -0.00162 0.00237 5.46751 R25 5.46493 -0.00008 0.00391 -0.00172 0.00219 5.46712 R26 2.57420 -0.00276 0.00006 -0.00514 -0.00507 2.56912 R27 2.57415 -0.00273 0.00003 -0.00507 -0.00504 2.56911 R28 2.65526 0.00037 0.00063 0.00049 0.00112 2.65638 R29 2.04069 0.00443 -0.00349 0.01589 0.01240 2.05309 R30 2.65521 0.00039 0.00061 0.00055 0.00116 2.65637 R31 2.04063 0.00445 -0.00351 0.01597 0.01246 2.05309 R32 2.66331 -0.00157 0.00072 -0.00327 -0.00255 2.66077 R33 2.04518 0.00257 -0.00157 0.00868 0.00710 2.05228 R34 2.66332 -0.00158 0.00073 -0.00327 -0.00254 2.66078 R35 2.04519 0.00257 -0.00157 0.00867 0.00710 2.05229 R36 2.04611 0.00260 -0.00201 0.00896 0.00695 2.05306 A1 1.45594 -0.00014 -0.00389 -0.00168 -0.00554 1.45041 A2 2.41360 0.00007 0.00194 0.00083 0.00275 2.41635 A3 1.45560 -0.00014 -0.00389 -0.00167 -0.00553 1.45008 A4 2.41403 0.00007 0.00202 0.00096 0.00296 2.41699 A5 2.41364 0.00007 0.00195 0.00085 0.00278 2.41642 A6 2.41355 0.00007 0.00187 0.00071 0.00256 2.41611 A7 1.46601 -0.00010 -0.00246 -0.00149 -0.00393 1.46208 A8 1.46654 -0.00009 -0.00242 -0.00138 -0.00378 1.46276 A9 2.08763 0.00005 0.00124 0.00062 0.00186 2.08949 A10 2.08700 0.00005 0.00122 0.00058 0.00179 2.08879 A11 1.76929 -0.00002 -0.00103 -0.00029 -0.00132 1.76797 A12 1.57160 0.00002 0.00013 0.00021 0.00034 1.57194 A13 1.76949 -0.00002 -0.00102 -0.00026 -0.00128 1.76822 A14 2.08696 0.00004 0.00122 0.00058 0.00179 2.08876 A15 2.08638 0.00004 0.00121 0.00057 0.00177 2.08815 A16 1.76972 -0.00002 -0.00102 -0.00028 -0.00130 1.76843 A17 1.57185 0.00002 0.00011 0.00019 0.00030 1.57215 A18 1.76944 -0.00002 -0.00101 -0.00026 -0.00127 1.76816 A19 2.08548 0.00003 0.00108 0.00034 0.00142 2.08690 A20 2.08618 0.00003 0.00109 0.00038 0.00146 2.08764 A21 1.56998 -0.00002 -0.00013 -0.00021 -0.00035 1.56963 A22 1.76904 -0.00003 -0.00102 -0.00032 -0.00134 1.76770 A23 1.76925 -0.00003 -0.00103 -0.00034 -0.00137 1.76788 A24 2.09814 0.00008 0.00280 0.00096 0.00374 2.10188 A25 2.09755 0.00009 0.00282 0.00095 0.00375 2.10130 A26 1.77840 0.00001 0.00033 0.00014 0.00047 1.77887 A27 1.77886 0.00002 0.00043 0.00030 0.00072 1.77958 A28 1.57045 0.00000 -0.00001 -0.00001 -0.00002 1.57043 A29 2.09851 0.00008 0.00280 0.00095 0.00373 2.10224 A30 2.09857 0.00009 0.00282 0.00100 0.00380 2.10237 A31 1.77839 0.00001 0.00033 0.00013 0.00045 1.77884 A32 1.77915 0.00002 0.00043 0.00029 0.00072 1.77986 A33 1.57117 0.00000 0.00001 0.00000 0.00001 1.57118 A34 2.09724 0.00009 0.00284 0.00099 0.00381 2.10104 A35 2.09826 0.00009 0.00282 0.00099 0.00379 2.10205 A36 1.77803 0.00001 0.00034 0.00015 0.00048 1.77852 A37 1.57038 0.00000 0.00001 0.00000 0.00001 1.57039 A38 1.77900 0.00002 0.00044 0.00031 0.00075 1.77975 A39 2.09779 0.00008 0.00282 0.00097 0.00378 2.10156 A40 2.09782 0.00009 0.00283 0.00099 0.00379 2.10162 A41 1.77873 0.00001 0.00033 0.00014 0.00047 1.77919 A42 1.57118 0.00000 0.00000 0.00000 0.00000 1.57118 A43 1.77936 0.00002 0.00043 0.00030 0.00073 1.78009 A44 2.08683 0.00003 0.00111 0.00039 0.00150 2.08833 A45 2.08575 0.00003 0.00112 0.00040 0.00152 2.08726 A46 1.56976 -0.00001 -0.00011 -0.00019 -0.00030 1.56946 A47 1.76924 -0.00004 -0.00103 -0.00033 -0.00135 1.76789 A48 1.76892 -0.00003 -0.00103 -0.00035 -0.00138 1.76754 A49 2.10488 0.00034 -0.00117 0.00206 0.00089 2.10577 A50 2.10519 0.00035 -0.00113 0.00211 0.00098 2.10617 A51 2.07311 -0.00069 0.00230 -0.00416 -0.00187 2.07125 A52 2.13328 0.00104 -0.00177 0.00489 0.00313 2.13641 A53 2.02835 -0.00024 -0.00095 0.00072 -0.00023 2.02812 A54 2.12155 -0.00080 0.00272 -0.00562 -0.00290 2.11866 A55 2.13321 0.00106 -0.00178 0.00496 0.00318 2.13639 A56 2.02846 -0.00026 -0.00093 0.00064 -0.00029 2.02817 A57 2.12151 -0.00080 0.00271 -0.00560 -0.00289 2.11862 A58 2.07813 -0.00100 0.00114 -0.00519 -0.00405 2.07408 A59 2.08714 0.00097 -0.00077 0.00559 0.00482 2.09196 A60 2.11792 0.00003 -0.00037 -0.00040 -0.00077 2.11715 A61 2.07823 -0.00103 0.00117 -0.00530 -0.00413 2.07410 A62 2.08718 0.00098 -0.00074 0.00557 0.00483 2.09202 A63 2.11777 0.00005 -0.00043 -0.00027 -0.00070 2.11707 A64 2.07041 0.00062 -0.00106 0.00480 0.00374 2.07416 A65 2.10649 -0.00032 0.00057 -0.00249 -0.00192 2.10457 A66 2.10628 -0.00030 0.00049 -0.00231 -0.00182 2.10446 D1 -0.60040 -0.00002 -0.00039 -0.00028 -0.00069 -0.60109 D2 0.60281 0.00003 0.00048 0.00051 0.00100 0.60381 D3 2.54019 -0.00002 -0.00049 -0.00049 -0.00100 2.53919 D4 -2.53979 0.00003 0.00038 0.00030 0.00069 -2.53909 D5 0.60136 0.00002 0.00039 0.00034 0.00075 0.60211 D6 -0.60220 -0.00003 -0.00049 -0.00047 -0.00098 -0.60318 D7 -2.54031 0.00002 0.00038 0.00032 0.00072 -2.53959 D8 2.53931 -0.00003 -0.00050 -0.00049 -0.00101 2.53831 D9 -0.60197 -0.00002 -0.00037 -0.00034 -0.00072 -0.60269 D10 0.60110 0.00003 0.00052 0.00048 0.00102 0.60212 D11 2.54062 -0.00002 -0.00027 -0.00013 -0.00041 2.54021 D12 -2.53949 0.00003 0.00062 0.00069 0.00133 -2.53816 D13 0.60130 0.00002 0.00037 0.00028 0.00067 0.60197 D14 -0.60212 -0.00003 -0.00050 -0.00050 -0.00101 -0.60314 D15 -2.54022 0.00002 0.00038 0.00030 0.00070 -2.53952 D16 2.53954 -0.00003 -0.00049 -0.00048 -0.00098 2.53856 D17 2.35284 0.00001 0.00006 0.00049 0.00055 2.35339 D18 -0.78807 0.00000 0.00018 0.00004 0.00022 -0.78786 D19 0.78130 0.00000 -0.00002 0.00032 0.00030 0.78159 D20 -2.35962 0.00000 0.00009 -0.00013 -0.00003 -2.35965 D21 -0.79025 0.00000 -0.00009 0.00017 0.00008 -0.79017 D22 2.35203 -0.00001 0.00003 -0.00027 -0.00025 2.35178 D23 -2.36041 0.00000 -0.00003 0.00029 0.00025 -2.36015 D24 0.78187 0.00000 0.00008 -0.00016 -0.00008 0.78179 D25 -0.59149 0.00001 0.00101 0.00010 0.00111 -0.59038 D26 0.59270 -0.00001 -0.00098 -0.00005 -0.00103 0.59167 D27 0.59093 -0.00001 -0.00102 -0.00011 -0.00112 0.58981 D28 -0.59276 0.00001 0.00099 0.00006 0.00105 -0.59171 D29 0.59277 -0.00002 -0.00101 -0.00010 -0.00111 0.59166 D30 -0.59044 0.00002 0.00104 0.00015 0.00118 -0.58926 D31 0.59091 -0.00002 -0.00102 -0.00013 -0.00115 0.58976 D32 -0.59276 0.00002 0.00101 0.00011 0.00112 -0.59164 D33 -1.04902 -0.00001 -0.00081 -0.00020 -0.00100 -1.05003 D34 -0.00068 -0.00001 -0.00013 -0.00020 -0.00032 -0.00100 D35 -0.00062 0.00000 -0.00012 -0.00015 -0.00028 -0.00089 D36 1.04773 0.00001 0.00055 -0.00015 0.00040 1.04813 D37 1.55913 0.00006 0.00124 0.00083 0.00205 1.56118 D38 0.43777 0.00001 -0.00014 0.00026 0.00011 0.43788 D39 0.44424 0.00004 0.00090 0.00037 0.00127 0.44551 D40 -0.67712 -0.00001 -0.00047 -0.00020 -0.00067 -0.67779 D41 -1.56038 -0.00006 -0.00127 -0.00089 -0.00215 -1.56253 D42 -0.43813 -0.00001 0.00011 -0.00031 -0.00019 -0.43833 D43 -0.44470 -0.00004 -0.00090 -0.00038 -0.00128 -0.44598 D44 0.67754 0.00001 0.00048 0.00020 0.00068 0.67822 D45 0.00062 0.00000 0.00012 0.00015 0.00028 0.00089 D46 -1.04772 -0.00001 -0.00054 0.00017 -0.00036 -1.04808 D47 1.04905 0.00001 0.00080 0.00019 0.00098 1.05002 D48 0.00071 0.00001 0.00013 0.00021 0.00034 0.00105 D49 1.04908 0.00001 0.00083 0.00022 0.00104 1.05013 D50 0.00073 0.00001 0.00013 0.00021 0.00034 0.00108 D51 0.00062 0.00000 0.00012 0.00015 0.00028 0.00089 D52 -1.04773 -0.00001 -0.00057 0.00014 -0.00043 -1.04816 D53 -1.55919 -0.00006 -0.00124 -0.00088 -0.00211 -1.56130 D54 -0.43642 -0.00001 0.00016 -0.00025 -0.00007 -0.43649 D55 -0.44489 -0.00004 -0.00093 -0.00046 -0.00140 -0.44629 D56 0.67788 0.00001 0.00047 0.00017 0.00063 0.67851 D57 1.56067 0.00007 0.00124 0.00090 0.00213 1.56280 D58 0.43816 0.00001 -0.00015 0.00027 0.00011 0.43827 D59 0.44534 0.00004 0.00089 0.00042 0.00132 0.44665 D60 -0.67717 -0.00001 -0.00050 -0.00021 -0.00071 -0.67787 D61 -0.00062 0.00000 -0.00012 -0.00015 -0.00028 -0.00089 D62 1.04756 0.00001 0.00058 -0.00012 0.00045 1.04801 D63 -1.04930 -0.00001 -0.00080 -0.00018 -0.00098 -1.05028 D64 -0.00113 -0.00001 -0.00010 -0.00015 -0.00025 -0.00138 D65 -1.56104 -0.00006 -0.00129 -0.00097 -0.00225 -1.56329 D66 -0.43805 -0.00001 0.00014 -0.00026 -0.00011 -0.43816 D67 -0.44693 -0.00005 -0.00116 -0.00083 -0.00199 -0.44891 D68 0.67607 0.00000 0.00027 -0.00012 0.00015 0.67622 D69 1.55942 0.00006 0.00126 0.00089 0.00215 1.56157 D70 0.43622 0.00000 -0.00018 0.00019 0.00000 0.43622 D71 0.44676 0.00006 0.00116 0.00080 0.00197 0.44873 D72 -0.67644 0.00000 -0.00028 0.00010 -0.00018 -0.67662 D73 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00036 D74 1.05165 0.00002 0.00119 0.00023 0.00141 1.05307 D75 -1.05208 -0.00002 -0.00120 -0.00023 -0.00143 -1.05351 D76 -0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00008 D77 -1.05170 -0.00003 -0.00117 -0.00018 -0.00134 -1.05304 D78 0.00008 0.00000 0.00002 0.00003 0.00005 0.00013 D79 0.00006 0.00000 0.00001 0.00001 0.00002 0.00008 D80 1.05184 0.00003 0.00119 0.00022 0.00141 1.05325 D81 1.05178 0.00003 0.00117 0.00019 0.00136 1.05315 D82 0.00023 0.00000 0.00001 0.00002 0.00003 0.00026 D83 0.00006 0.00000 0.00001 0.00001 0.00002 0.00008 D84 -1.05150 -0.00003 -0.00115 -0.00016 -0.00131 -1.05281 D85 -0.00030 0.00000 0.00001 0.00001 0.00002 -0.00028 D86 1.05171 0.00003 0.00122 0.00025 0.00147 1.05318 D87 -1.05207 -0.00003 -0.00121 -0.00025 -0.00146 -1.05353 D88 -0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00008 D89 -1.55882 -0.00006 -0.00132 -0.00096 -0.00227 -1.56110 D90 -0.44573 -0.00005 -0.00119 -0.00082 -0.00201 -0.44774 D91 -0.43713 0.00000 0.00014 -0.00026 -0.00011 -0.43723 D92 0.67597 0.00000 0.00027 -0.00012 0.00015 0.67612 D93 1.56086 0.00006 0.00131 0.00095 0.00226 1.56311 D94 0.44656 0.00005 0.00114 0.00077 0.00192 0.44848 D95 0.43822 0.00000 -0.00015 0.00023 0.00008 0.43829 D96 -0.67608 0.00000 -0.00031 0.00005 -0.00026 -0.67634 D97 -3.14119 0.00000 0.00007 0.00010 0.00017 -3.14103 D98 0.00035 0.00000 0.00006 0.00012 0.00018 0.00052 D99 -0.00027 0.00001 -0.00004 0.00054 0.00049 0.00022 D100 3.14127 0.00001 -0.00005 0.00055 0.00050 -3.14141 D101 3.14151 -0.00001 0.00000 -0.00056 -0.00056 3.14095 D102 -0.00056 0.00000 -0.00011 0.00015 0.00004 -0.00052 D103 0.00059 -0.00002 0.00011 -0.00100 -0.00088 -0.00030 D104 -3.14149 -0.00001 0.00000 -0.00029 -0.00028 3.14142 D105 -0.00036 0.00001 -0.00008 0.00058 0.00050 0.00014 D106 3.14157 0.00000 0.00002 0.00020 0.00022 -3.14139 D107 3.14129 0.00001 -0.00007 0.00056 0.00049 -3.14141 D108 0.00003 0.00000 0.00003 0.00018 0.00021 0.00024 D109 -0.00026 0.00001 -0.00006 0.00033 0.00028 0.00001 D110 3.14148 0.00000 -0.00003 0.00000 -0.00003 3.14145 D111 -3.14135 -0.00001 0.00006 -0.00042 -0.00036 3.14147 D112 0.00040 -0.00002 0.00008 -0.00075 -0.00066 -0.00027 D113 0.00067 -0.00002 0.00013 -0.00122 -0.00109 -0.00042 D114 3.13992 0.00004 -0.00044 0.00169 0.00125 3.14117 D115 -3.14127 -0.00002 0.00003 -0.00084 -0.00081 3.14111 D116 -0.00202 0.00005 -0.00054 0.00208 0.00154 -0.00048 D117 -0.00037 0.00002 -0.00006 0.00079 0.00072 0.00035 D118 -3.13962 -0.00005 0.00051 -0.00213 -0.00162 -3.14124 D119 3.14106 0.00002 -0.00009 0.00112 0.00103 -3.14109 D120 0.00181 -0.00004 0.00048 -0.00179 -0.00131 0.00050 Item Value Threshold Converged? Maximum Force 0.004450 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.079737 0.001800 NO RMS Displacement 0.018638 0.001200 NO Predicted change in Energy=-1.857195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 14:18:02 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000745 -0.000534 0.193221 2 47 0 0.000773 0.000854 7.117577 3 47 0 1.997845 0.000259 4.889811 4 47 0 -1.999084 -0.000907 4.888421 5 47 0 -0.000232 -2.001124 4.887424 6 47 0 1.401273 -1.400245 2.428757 7 47 0 -1.400179 -1.400412 2.427465 8 47 0 -1.401423 1.400826 2.428383 9 47 0 1.400077 1.400944 2.429456 10 47 0 -0.001426 2.000814 4.888283 11 7 0 0.000124 -0.000020 -2.277760 12 6 0 -1.169196 -0.004645 -2.971279 13 6 0 1.169647 0.004483 -2.970921 14 6 0 -1.211758 -0.005199 -4.376329 15 1 0 -2.079067 -0.007967 -2.377566 16 6 0 1.212615 0.004172 -4.375954 17 1 0 2.079367 0.008256 -2.376976 18 6 0 0.000536 -0.000975 -5.092455 19 1 0 -2.169533 -0.008785 -4.888281 20 1 0 2.170508 0.008010 -4.887689 21 1 0 0.000764 -0.001677 -6.178886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.924356 0.000000 3 Ag 5.104147 2.991862 0.000000 4 Ag 5.102770 2.994757 3.996929 0.000000 5 Ag 5.102735 2.996915 2.828047 2.827769 0.000000 6 Ag 2.987049 5.090139 2.893803 4.423858 2.893150 7 Ag 2.984948 5.091500 4.423980 2.893719 2.893460 8 Ag 2.986914 5.090641 4.424392 2.893760 4.425324 9 Ag 2.987840 5.088889 2.893543 4.423347 4.424539 10 Ag 5.103822 2.994929 2.828305 2.827990 4.001939 11 N 2.470981 9.395337 7.440764 7.439825 7.439374 12 C 3.373330 10.156470 8.475076 7.903393 8.192168 13 C 3.373669 10.155987 7.904242 8.474087 8.194185 14 C 4.727300 11.557688 9.806270 9.298145 9.553462 15 H 3.305817 9.720266 8.332830 7.266432 7.815006 16 C 4.727540 11.557242 9.298979 9.805289 9.555229 17 H 3.306488 9.719422 7.267249 8.331858 7.818814 18 C 5.285677 12.210033 10.180122 10.179213 10.178339 19 H 5.524977 12.200449 10.629120 9.778191 10.209784 20 H 5.525401 12.199763 9.779027 10.628165 10.212814 21 H 6.372108 13.296464 11.247418 11.246541 11.245489 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.801452 0.000000 8 Ag 3.962462 2.801238 0.000000 9 Ag 2.801189 3.960939 2.801501 0.000000 10 Ag 4.425385 4.424983 2.893283 2.893075 0.000000 11 N 5.106383 5.105006 5.106318 5.106902 7.440128 12 C 6.141286 5.581035 5.584409 6.143678 8.195014 13 C 5.584213 6.141686 6.141063 5.582766 8.192914 14 C 7.421811 6.947930 6.951042 7.424125 9.556255 15 H 6.095239 5.048575 5.053815 6.098929 7.819486 16 C 6.950689 7.421998 7.421782 6.949800 9.554400 17 H 5.053589 6.097068 6.094803 5.050030 7.815624 18 C 7.777445 7.776221 7.777759 7.778383 10.179503 19 H 8.259894 7.486565 7.490698 8.263094 10.213734 20 H 7.490346 8.261049 8.259753 7.488286 10.210689 21 H 8.832267 8.831103 8.832793 8.833401 11.246875 11 12 13 14 15 11 N 0.000000 12 C 1.359522 0.000000 13 C 1.359513 2.338860 0.000000 14 C 2.423361 1.405695 2.765204 0.000000 15 H 2.081600 1.086449 3.302478 2.178826 0.000000 16 C 2.423339 2.765179 1.405690 2.424391 3.850827 17 H 2.081625 3.302502 1.086451 3.850856 4.158465 18 C 2.814695 2.422328 2.422345 1.408017 3.419856 19 H 3.394452 2.162311 3.850527 1.086020 2.512344 20 H 3.394460 3.850507 2.162344 3.420729 4.935570 21 H 3.901127 3.414317 3.414289 2.172426 4.333101 16 17 18 19 20 16 C 0.000000 17 H 2.178804 0.000000 18 C 1.408026 3.419861 0.000000 19 H 3.420756 4.935594 2.179666 0.000000 20 H 1.086022 2.512366 2.179630 4.340073 0.000000 21 H 2.172368 4.333037 1.086431 2.525054 2.524891 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1454674 0.0526800 0.0522210 Leave Link 202 at Sun Jul 20 14:18:13 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 116 alpha electrons 116 beta electrons nuclear repulsion energy 3260.7006003993 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 14:18:24 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= 6688 LenP2D= 27563. 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 14:18:52 2008, MaxMem= 1009254400 cpu: 65.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 14:19:03 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. 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= 13346.6570357664 Leave Link 401 at Sun Jul 20 14:19:31 2008, MaxMem= 1009254400 cpu: 67.2 (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. 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= -1706.29548533367 DIIS: error= 5.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29548533367 IErMin= 1 ErrMin= 5.03D-04 ErrMax= 5.03D-04 EMaxC= 1.00D-01 BMatC= 6.85D-05 BMatP= 6.85D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=7.63D-03 OVMax= 7.45D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.51D-04 CP: 1.00D+00 E= -1706.29561405182 Delta-E= -0.000128718150 Rises=F Damp=F DIIS: error= 3.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29561405182 IErMin= 2 ErrMin= 3.56D-04 ErrMax= 3.56D-04 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 6.85D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.56D-03 Coeff-Com: 0.193D+00 0.807D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.193D+00 0.807D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.98D-05 MaxDP=3.48D-03 DE=-1.29D-04 OVMax= 3.97D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.91D-05 CP: 1.00D+00 9.41D-01 E= -1706.29559869110 Delta-E= 0.000015360722 Rises=F Damp=F DIIS: error= 4.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29561405182 IErMin= 2 ErrMin= 3.56D-04 ErrMax= 4.32D-04 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 1.43D-05 IDIUse=3 WtCom= 3.25D-01 WtEn= 6.75D-01 Coeff-Com: -0.100D-01 0.570D+00 0.440D+00 Coeff-En: 0.000D+00 0.624D+00 0.376D+00 Coeff: -0.326D-02 0.606D+00 0.397D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.23D-05 MaxDP=2.24D-03 DE= 1.54D-05 OVMax= 3.53D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 1.00D+00 1.01D+00 3.69D-01 E= -1706.29562940246 Delta-E= -0.000030711362 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29562940246 IErMin= 4 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 1.43D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.147D-01 0.379D+00 0.279D+00 0.357D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.147D-01 0.379D+00 0.279D+00 0.357D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.34D-06 MaxDP=4.65D-04 DE=-3.07D-05 OVMax= 6.89D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.35D-06 CP: 1.00D+00 1.01D+00 4.05D-01 5.68D-01 E= -1706.29563170622 Delta-E= -0.000002303757 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29563170622 IErMin= 5 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-02 0.679D-01 0.522D-01 0.129D+00 0.755D+00 Coeff: -0.454D-02 0.679D-01 0.522D-01 0.129D+00 0.755D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=5.15D-05 DE=-2.30D-06 OVMax= 1.13D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.01D+00 4.02D-01 6.09D-01 9.86D-01 E= -1706.29563173730 Delta-E= -0.000000031082 Rises=F Damp=F DIIS: error= 8.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29563173730 IErMin= 6 ErrMin= 8.11D-06 ErrMax= 8.11D-06 EMaxC= 1.00D-01 BMatC= 8.27D-09 BMatP= 2.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-03-0.183D-01-0.119D-01 0.220D-01 0.420D+00 0.588D+00 Coeff: -0.251D-03-0.183D-01-0.119D-01 0.220D-01 0.420D+00 0.588D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.06D-07 MaxDP=2.97D-05 DE=-3.11D-08 OVMax= 4.76D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.67D-07 CP: 1.00D+00 1.01D+00 4.00D-01 6.35D-01 1.00D+00 CP: 6.57D-01 E= -1706.29563174531 Delta-E= -0.000000008005 Rises=F Damp=F DIIS: error= 3.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29563174531 IErMin= 7 ErrMin= 3.17D-06 ErrMax= 3.17D-06 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 8.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04-0.128D-01-0.839D-02 0.769D-02 0.207D+00 0.363D+00 Coeff-Com: 0.443D+00 Coeff: 0.141D-04-0.128D-01-0.839D-02 0.769D-02 0.207D+00 0.363D+00 Coeff: 0.443D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=1.09D-05 DE=-8.01D-09 OVMax= 1.36D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 1.01D+00 4.01D-01 6.32D-01 1.02D+00 CP: 6.81D-01 8.04D-01 E= -1706.29563174949 Delta-E= -0.000000004188 Rises=F Damp=F DIIS: error= 6.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29563174949 IErMin= 8 ErrMin= 6.13D-07 ErrMax= 6.13D-07 EMaxC= 1.00D-01 BMatC= 7.05D-11 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.973D-04-0.426D-02-0.282D-02-0.352D-03 0.286D-01 0.855D-01 Coeff-Com: 0.209D+00 0.684D+00 Coeff: 0.973D-04-0.426D-02-0.282D-02-0.352D-03 0.286D-01 0.855D-01 Coeff: 0.209D+00 0.684D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.41D-08 MaxDP=3.03D-06 DE=-4.19D-09 OVMax= 8.76D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.29D-08 CP: 1.00D+00 1.01D+00 4.00D-01 6.35D-01 1.02D+00 CP: 7.19D-01 8.32D-01 8.73D-01 E= -1706.29563175072 Delta-E= -0.000000001231 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29563175072 IErMin= 9 ErrMin= 2.97D-07 ErrMax= 2.97D-07 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 7.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.652D-04-0.110D-02-0.768D-03-0.132D-02-0.104D-01 0.568D-02 Coeff-Com: 0.725D-01 0.453D+00 0.483D+00 Coeff: 0.652D-04-0.110D-02-0.768D-03-0.132D-02-0.104D-01 0.568D-02 Coeff: 0.725D-01 0.453D+00 0.483D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.72D-08 MaxDP=8.67D-07 DE=-1.23D-09 OVMax= 2.73D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.41D-08 CP: 1.00D+00 1.01D+00 4.00D-01 6.35D-01 1.02D+00 CP: 7.10D-01 8.62D-01 9.58D-01 7.80D-01 E= -1706.29563174781 Delta-E= 0.000000002917 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.29563175072 IErMin=10 ErrMin= 2.79D-08 ErrMax= 2.79D-08 EMaxC= 1.00D-01 BMatC= 3.71D-13 BMatP= 2.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D-05 0.475D-04-0.375D-04-0.125D-03-0.371D-02-0.513D-02 Coeff-Com: 0.110D-02 0.515D-01 0.827D-01 0.874D+00 Coeff: 0.693D-05 0.475D-04-0.375D-04-0.125D-03-0.371D-02-0.513D-02 Coeff: 0.110D-02 0.515D-01 0.827D-01 0.874D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=8.35D-07 DE= 2.92D-09 OVMax= 1.75D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.74D-09 CP: 1.00D+00 1.01D+00 4.00D-01 6.35D-01 1.02D+00 CP: 7.10D-01 8.73D-01 9.78D-01 8.12D-01 1.03D+00 E= -1706.29563175407 Delta-E= -0.000000006257 Rises=F Damp=F DIIS: error= 3.46D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.29563175407 IErMin=10 ErrMin= 2.79D-08 ErrMax= 3.46D-08 EMaxC= 1.00D-01 BMatC= 2.96D-13 BMatP= 3.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-05 0.176D-03 0.736D-04 0.727D-04-0.124D-02-0.416D-02 Coeff-Com: -0.789D-02-0.194D-01-0.464D-02 0.582D+00 0.455D+00 Coeff: -0.322D-05 0.176D-03 0.736D-04 0.727D-04-0.124D-02-0.416D-02 Coeff: -0.789D-02-0.194D-01-0.464D-02 0.582D+00 0.455D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=1.86D-07 DE=-6.26D-09 OVMax= 4.91D-07 SCF Done: E(RB+HF-LYP) = -1706.29563175 A.U. after 11 cycles Convg = 0.4428D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865462790701D+02 PE=-1.023090990965D+04 EE= 4.477367398426D+03 Leave Link 502 at Sun Jul 20 14:26:59 2008, MaxMem= 1009254400 cpu: 1739.5 (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= 6688 LenP2D= 27563. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 14:27:36 2008, MaxMem= 1009254400 cpu: 102.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 14:27:47 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 14:30:24 2008, MaxMem= 1009254400 cpu: 583.4 (Enter /share/apps//g03/l716.exe) Dipole = 1.36037677D-04-2.58427508D-04-3.81200810D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000021363 -0.000011254 0.000471980 2 47 0.000007295 0.000008695 -0.000047654 3 47 -0.000237749 0.000001062 -0.000280575 4 47 0.000226628 0.000002677 -0.000289319 5 47 -0.000001017 0.000124397 -0.000285953 6 47 -0.000022770 0.000039212 0.000289940 7 47 0.000031784 0.000042193 0.000285464 8 47 0.000031790 -0.000041348 0.000287691 9 47 -0.000025397 -0.000035859 0.000286822 10 47 0.000002771 -0.000134876 -0.000273741 11 7 0.000002420 0.000016629 -0.000784563 12 6 0.001146402 0.000008008 0.000568364 13 6 -0.001138692 -0.000015038 0.000558230 14 6 -0.000593951 -0.000007603 -0.000383867 15 1 -0.000072396 -0.000000905 -0.000225578 16 6 0.000590392 0.000005191 -0.000395460 17 1 0.000069139 0.000003734 -0.000224713 18 6 0.000008719 0.000009506 0.000553028 19 1 0.000199231 -0.000014124 0.000008252 20 1 -0.000197232 -0.000015453 0.000014799 21 1 -0.000006004 0.000015157 -0.000133148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146402 RMS 0.000318928 Leave Link 716 at Sun Jul 20 14:30:35 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000637194 RMS 0.000099643 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= 1.68D+00 RLast= 1.13D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.01335 0.02057 0.02064 0.02098 Eigenvalues --- 0.02114 0.02142 0.02176 0.02208 0.02350 Eigenvalues --- 0.02725 0.02865 0.02865 0.03139 0.03141 Eigenvalues --- 0.03426 0.03695 0.03762 0.04407 0.04411 Eigenvalues --- 0.05308 0.05487 0.05488 0.05693 0.05695 Eigenvalues --- 0.05877 0.05967 0.06080 0.06312 0.07541 Eigenvalues --- 0.07542 0.09508 0.10285 0.11065 0.11068 Eigenvalues --- 0.12741 0.12808 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16207 0.22000 0.22062 0.23558 Eigenvalues --- 0.25000 0.33176 0.33628 0.33827 0.33968 Eigenvalues --- 0.38366 0.41024 0.44027 0.44619 0.46003 Eigenvalues --- 0.54817 0.568331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.15001960D-05. Quartic linear search produced a step of 0.11473. Iteration 1 RMS(Cart)= 0.00285271 RMS(Int)= 0.00000044 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 5.64471 -0.00001 0.00065 0.00018 0.00082 5.64553 R2 5.64073 -0.00001 0.00062 0.00002 0.00064 5.64137 R3 5.64445 -0.00001 0.00062 0.00008 0.00070 5.64515 R4 5.64620 -0.00001 0.00063 0.00021 0.00084 5.64704 R5 4.66948 0.00044 0.01184 0.00491 0.01675 4.68623 R6 5.65380 -0.00005 0.00095 -0.00060 0.00035 5.65415 R7 5.65927 -0.00004 0.00100 -0.00043 0.00057 5.65984 R8 5.66335 -0.00001 0.00116 0.00010 0.00126 5.66460 R9 5.65960 -0.00002 0.00110 -0.00011 0.00099 5.66059 R10 5.34423 -0.00006 -0.00032 -0.00088 -0.00120 5.34303 R11 5.46850 -0.00017 0.00030 -0.00274 -0.00244 5.46605 R12 5.46800 -0.00017 0.00030 -0.00273 -0.00243 5.46557 R13 5.34472 -0.00006 -0.00034 -0.00093 -0.00127 5.34345 R14 5.34371 -0.00006 -0.00031 -0.00086 -0.00117 5.34254 R15 5.46834 -0.00017 0.00030 -0.00273 -0.00243 5.46590 R16 5.46841 -0.00017 0.00027 -0.00280 -0.00253 5.46589 R17 5.34413 -0.00006 -0.00032 -0.00088 -0.00120 5.34292 R18 5.46726 -0.00016 0.00025 -0.00278 -0.00253 5.46473 R19 5.46785 -0.00016 0.00026 -0.00277 -0.00251 5.46534 R20 5.29398 -0.00001 -0.00129 -0.00023 -0.00152 5.29246 R21 5.29348 0.00001 -0.00131 -0.00027 -0.00157 5.29191 R22 5.29357 0.00000 -0.00132 -0.00026 -0.00158 5.29199 R23 5.29407 -0.00001 -0.00129 -0.00027 -0.00156 5.29251 R24 5.46751 -0.00015 0.00027 -0.00272 -0.00245 5.46506 R25 5.46712 -0.00015 0.00025 -0.00276 -0.00251 5.46461 R26 2.56912 -0.00064 -0.00058 -0.00092 -0.00151 2.56762 R27 2.56911 -0.00063 -0.00058 -0.00091 -0.00149 2.56762 R28 2.65638 0.00018 0.00013 0.00040 0.00053 2.65691 R29 2.05309 -0.00006 0.00142 -0.00144 -0.00002 2.05307 R30 2.65637 0.00018 0.00013 0.00040 0.00054 2.65691 R31 2.05309 -0.00006 0.00143 -0.00146 -0.00003 2.05307 R32 2.66077 -0.00014 -0.00029 0.00002 -0.00027 2.66050 R33 2.05228 -0.00018 0.00081 -0.00128 -0.00046 2.05182 R34 2.66078 -0.00015 -0.00029 0.00001 -0.00028 2.66051 R35 2.05229 -0.00018 0.00081 -0.00128 -0.00047 2.05182 R36 2.05306 0.00013 0.00080 -0.00027 0.00053 2.05359 A1 1.45041 0.00000 -0.00064 -0.00013 -0.00076 1.44965 A2 2.41635 0.00000 0.00032 0.00005 0.00037 2.41672 A3 1.45008 0.00000 -0.00063 -0.00012 -0.00076 1.44932 A4 2.41699 0.00000 0.00034 0.00014 0.00048 2.41747 A5 2.41642 0.00000 0.00032 0.00007 0.00039 2.41681 A6 2.41611 0.00000 0.00029 -0.00002 0.00028 2.41639 A7 1.46208 -0.00002 -0.00045 -0.00027 -0.00072 1.46135 A8 1.46276 0.00000 -0.00043 -0.00016 -0.00059 1.46217 A9 2.08949 0.00001 0.00021 0.00007 0.00029 2.08977 A10 2.08879 0.00001 0.00021 0.00005 0.00025 2.08905 A11 1.76797 0.00002 -0.00015 0.00019 0.00004 1.76801 A12 1.57194 0.00002 0.00004 0.00016 0.00020 1.57215 A13 1.76822 0.00002 -0.00015 0.00021 0.00006 1.76828 A14 2.08876 0.00001 0.00021 0.00004 0.00025 2.08900 A15 2.08815 0.00001 0.00020 0.00003 0.00023 2.08838 A16 1.76843 0.00002 -0.00015 0.00020 0.00005 1.76848 A17 1.57215 0.00001 0.00003 0.00015 0.00018 1.57234 A18 1.76816 0.00002 -0.00015 0.00021 0.00006 1.76823 A19 2.08690 -0.00001 0.00016 -0.00013 0.00003 2.08693 A20 2.08764 -0.00001 0.00017 -0.00011 0.00006 2.08770 A21 1.56963 -0.00002 -0.00004 -0.00016 -0.00020 1.56943 A22 1.76770 0.00000 -0.00015 0.00011 -0.00005 1.76765 A23 1.76788 0.00000 -0.00016 0.00010 -0.00006 1.76782 A24 2.10188 -0.00002 0.00043 -0.00018 0.00024 2.10213 A25 2.10130 -0.00001 0.00043 -0.00018 0.00024 2.10154 A26 1.77887 -0.00001 0.00005 -0.00004 0.00001 1.77888 A27 1.77958 0.00000 0.00008 0.00007 0.00015 1.77973 A28 1.57043 0.00000 0.00000 0.00000 -0.00001 1.57042 A29 2.10224 -0.00002 0.00043 -0.00019 0.00024 2.10248 A30 2.10237 -0.00001 0.00044 -0.00014 0.00030 2.10267 A31 1.77884 -0.00001 0.00005 -0.00005 0.00000 1.77884 A32 1.77986 0.00000 0.00008 0.00006 0.00015 1.78001 A33 1.57118 0.00000 0.00000 0.00000 0.00000 1.57118 A34 2.10104 -0.00002 0.00044 -0.00019 0.00025 2.10129 A35 2.10205 -0.00001 0.00043 -0.00014 0.00029 2.10234 A36 1.77852 -0.00001 0.00006 -0.00004 0.00002 1.77853 A37 1.57039 0.00000 0.00000 0.00000 0.00000 1.57040 A38 1.77975 0.00000 0.00009 0.00007 0.00016 1.77991 A39 2.10156 -0.00002 0.00043 -0.00020 0.00024 2.10180 A40 2.10162 -0.00001 0.00044 -0.00017 0.00027 2.10188 A41 1.77919 -0.00001 0.00005 -0.00004 0.00001 1.77920 A42 1.57118 0.00000 0.00000 0.00000 0.00000 1.57119 A43 1.78009 0.00000 0.00008 0.00007 0.00015 1.78024 A44 2.08833 -0.00001 0.00017 -0.00009 0.00008 2.08840 A45 2.08726 -0.00001 0.00017 -0.00010 0.00008 2.08734 A46 1.56946 -0.00001 -0.00003 -0.00015 -0.00018 1.56928 A47 1.76789 0.00000 -0.00016 0.00010 -0.00006 1.76783 A48 1.76754 0.00000 -0.00016 0.00009 -0.00007 1.76747 A49 2.10577 0.00008 0.00010 0.00031 0.00041 2.10618 A50 2.10617 0.00009 0.00011 0.00035 0.00046 2.10663 A51 2.07125 -0.00016 -0.00021 -0.00066 -0.00088 2.07037 A52 2.13641 0.00030 0.00036 0.00089 0.00125 2.13765 A53 2.02812 0.00009 -0.00003 0.00099 0.00096 2.02909 A54 2.11866 -0.00038 -0.00033 -0.00188 -0.00221 2.11645 A55 2.13639 0.00030 0.00036 0.00090 0.00127 2.13765 A56 2.02817 0.00008 -0.00003 0.00097 0.00094 2.02911 A57 2.11862 -0.00038 -0.00033 -0.00187 -0.00220 2.11642 A58 2.07408 -0.00025 -0.00046 -0.00076 -0.00122 2.07286 A59 2.09196 0.00022 0.00055 0.00074 0.00130 2.09326 A60 2.11715 0.00004 -0.00009 0.00001 -0.00008 2.11707 A61 2.07410 -0.00026 -0.00047 -0.00077 -0.00125 2.07285 A62 2.09202 0.00021 0.00055 0.00071 0.00126 2.09328 A63 2.11707 0.00005 -0.00008 0.00006 -0.00002 2.11705 A64 2.07416 0.00008 0.00043 0.00040 0.00083 2.07499 A65 2.10457 -0.00005 -0.00022 -0.00024 -0.00046 2.10411 A66 2.10446 -0.00003 -0.00021 -0.00017 -0.00037 2.10408 D1 -0.60109 0.00000 -0.00008 -0.00006 -0.00014 -0.60123 D2 0.60381 0.00001 0.00012 0.00026 0.00038 0.60419 D3 2.53919 0.00000 -0.00011 -0.00020 -0.00032 2.53887 D4 -2.53909 0.00001 0.00008 0.00011 0.00020 -2.53890 D5 0.60211 0.00000 0.00009 0.00012 0.00021 0.60232 D6 -0.60318 -0.00001 -0.00011 -0.00021 -0.00033 -0.60351 D7 -2.53959 0.00000 0.00008 0.00010 0.00019 -2.53940 D8 2.53831 -0.00001 -0.00012 -0.00023 -0.00035 2.53795 D9 -0.60269 0.00000 -0.00008 -0.00014 -0.00022 -0.60292 D10 0.60212 0.00001 0.00012 0.00019 0.00031 0.60243 D11 2.54021 0.00000 -0.00005 0.00000 -0.00004 2.54017 D12 -2.53816 0.00001 0.00015 0.00034 0.00049 -2.53767 D13 0.60197 0.00000 0.00008 0.00008 0.00015 0.60212 D14 -0.60314 -0.00001 -0.00012 -0.00023 -0.00034 -0.60348 D15 -2.53952 0.00000 0.00008 0.00010 0.00018 -2.53934 D16 2.53856 -0.00001 -0.00011 -0.00021 -0.00032 2.53824 D17 2.35339 0.00000 0.00006 -0.00030 -0.00024 2.35315 D18 -0.78786 0.00000 0.00003 0.00000 0.00003 -0.78783 D19 0.78159 0.00000 0.00003 -0.00039 -0.00036 0.78123 D20 -2.35965 0.00000 0.00000 -0.00009 -0.00010 -2.35975 D21 -0.79017 -0.00001 0.00001 -0.00052 -0.00051 -0.79067 D22 2.35178 0.00000 -0.00003 -0.00021 -0.00024 2.35153 D23 -2.36015 0.00000 0.00003 -0.00043 -0.00040 -2.36055 D24 0.78179 0.00000 -0.00001 -0.00012 -0.00013 0.78166 D25 -0.59038 -0.00002 0.00013 -0.00031 -0.00018 -0.59056 D26 0.59167 0.00003 -0.00012 0.00034 0.00023 0.59190 D27 0.58981 0.00002 -0.00013 0.00030 0.00017 0.58998 D28 -0.59171 -0.00002 0.00012 -0.00034 -0.00022 -0.59193 D29 0.59166 0.00002 -0.00013 0.00028 0.00016 0.59182 D30 -0.58926 -0.00001 0.00014 -0.00025 -0.00011 -0.58937 D31 0.58976 0.00001 -0.00013 0.00025 0.00012 0.58988 D32 -0.59164 -0.00002 0.00013 -0.00028 -0.00015 -0.59179 D33 -1.05003 0.00001 -0.00011 0.00012 0.00000 -1.05002 D34 -0.00100 -0.00001 -0.00004 -0.00012 -0.00016 -0.00116 D35 -0.00089 0.00000 -0.00003 -0.00006 -0.00009 -0.00098 D36 1.04813 -0.00001 0.00005 -0.00030 -0.00025 1.04788 D37 1.56118 0.00002 0.00024 0.00026 0.00050 1.56167 D38 0.43788 0.00002 0.00001 0.00027 0.00028 0.43816 D39 0.44551 0.00000 0.00015 -0.00001 0.00014 0.44565 D40 -0.67779 0.00000 -0.00008 0.00000 -0.00008 -0.67787 D41 -1.56253 -0.00002 -0.00025 -0.00031 -0.00055 -1.56308 D42 -0.43833 -0.00002 -0.00002 -0.00030 -0.00032 -0.43865 D43 -0.44598 0.00000 -0.00015 0.00000 -0.00015 -0.44613 D44 0.67822 0.00000 0.00008 0.00001 0.00008 0.67830 D45 0.00089 0.00000 0.00003 0.00006 0.00009 0.00098 D46 -1.04808 0.00001 -0.00004 0.00031 0.00027 -1.04781 D47 1.05002 -0.00001 0.00011 -0.00013 -0.00002 1.05001 D48 0.00105 0.00001 0.00004 0.00013 0.00016 0.00121 D49 1.05013 -0.00001 0.00012 -0.00011 0.00001 1.05013 D50 0.00108 0.00001 0.00004 0.00013 0.00017 0.00124 D51 0.00089 0.00000 0.00003 0.00006 0.00009 0.00098 D52 -1.04816 0.00001 -0.00005 0.00030 0.00025 -1.04791 D53 -1.56130 -0.00002 -0.00024 -0.00031 -0.00055 -1.56185 D54 -0.43649 -0.00002 -0.00001 -0.00026 -0.00027 -0.43676 D55 -0.44629 0.00000 -0.00016 -0.00007 -0.00023 -0.44652 D56 0.67851 0.00000 0.00007 -0.00002 0.00005 0.67857 D57 1.56280 0.00002 0.00024 0.00034 0.00059 1.56338 D58 0.43827 0.00002 0.00001 0.00028 0.00029 0.43857 D59 0.44665 0.00000 0.00015 0.00005 0.00021 0.44686 D60 -0.67787 0.00000 -0.00008 0.00000 -0.00009 -0.67796 D61 -0.00089 0.00000 -0.00003 -0.00006 -0.00009 -0.00098 D62 1.04801 -0.00001 0.00005 -0.00029 -0.00024 1.04778 D63 -1.05028 0.00001 -0.00011 0.00013 0.00002 -1.05026 D64 -0.00138 -0.00001 -0.00003 -0.00010 -0.00012 -0.00150 D65 -1.56329 -0.00001 -0.00026 -0.00035 -0.00061 -1.56389 D66 -0.43816 -0.00001 -0.00001 -0.00024 -0.00026 -0.43841 D67 -0.44891 -0.00001 -0.00023 -0.00031 -0.00054 -0.44945 D68 0.67622 -0.00001 0.00002 -0.00020 -0.00019 0.67603 D69 1.56157 0.00001 0.00025 0.00029 0.00053 1.56210 D70 0.43622 0.00001 0.00000 0.00020 0.00020 0.43642 D71 0.44873 0.00001 0.00023 0.00028 0.00051 0.44924 D72 -0.67662 0.00001 -0.00002 0.00019 0.00017 -0.67644 D73 -0.00036 0.00000 0.00000 0.00001 0.00001 -0.00036 D74 1.05307 -0.00002 0.00016 -0.00026 -0.00010 1.05297 D75 -1.05351 0.00002 -0.00016 0.00026 0.00010 -1.05341 D76 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D77 -1.05304 0.00002 -0.00015 0.00028 0.00013 -1.05291 D78 0.00013 0.00000 0.00001 0.00002 0.00003 0.00016 D79 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D80 1.05325 -0.00002 0.00016 -0.00025 -0.00009 1.05316 D81 1.05315 -0.00002 0.00016 -0.00027 -0.00011 1.05304 D82 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D83 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D84 -1.05281 0.00002 -0.00015 0.00028 0.00013 -1.05268 D85 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D86 1.05318 -0.00002 0.00017 -0.00025 -0.00008 1.05309 D87 -1.05353 0.00002 -0.00017 0.00024 0.00008 -1.05346 D88 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D89 -1.56110 -0.00001 -0.00026 -0.00030 -0.00056 -1.56166 D90 -0.44774 -0.00001 -0.00023 -0.00027 -0.00050 -0.44824 D91 -0.43723 -0.00001 -0.00001 -0.00023 -0.00024 -0.43748 D92 0.67612 -0.00001 0.00002 -0.00020 -0.00018 0.67594 D93 1.56311 0.00001 0.00026 0.00032 0.00058 1.56369 D94 0.44848 0.00001 0.00022 0.00026 0.00048 0.44896 D95 0.43829 0.00001 0.00001 0.00023 0.00024 0.43853 D96 -0.67634 0.00001 -0.00003 0.00016 0.00013 -0.67620 D97 -3.14103 0.00000 0.00002 0.00004 0.00006 -3.14097 D98 0.00052 0.00000 0.00002 -0.00004 -0.00002 0.00051 D99 0.00022 0.00000 0.00006 -0.00025 -0.00020 0.00003 D100 -3.14141 -0.00001 0.00006 -0.00034 -0.00028 3.14150 D101 3.14095 0.00000 -0.00006 0.00011 0.00005 3.14100 D102 -0.00052 0.00000 0.00001 -0.00010 -0.00010 -0.00061 D103 -0.00030 0.00001 -0.00010 0.00041 0.00031 0.00001 D104 3.14142 0.00000 -0.00003 0.00020 0.00016 3.14158 D105 0.00014 -0.00001 0.00006 -0.00029 -0.00024 -0.00010 D106 -3.14139 0.00000 0.00003 -0.00026 -0.00023 3.14156 D107 -3.14141 0.00000 0.00006 -0.00021 -0.00015 -3.14156 D108 0.00024 0.00000 0.00002 -0.00017 -0.00015 0.00009 D109 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00003 D110 3.14145 0.00000 0.00000 0.00011 0.00011 3.14156 D111 3.14147 0.00000 -0.00004 0.00021 0.00017 -3.14154 D112 -0.00027 0.00001 -0.00008 0.00034 0.00026 -0.00001 D113 -0.00042 0.00001 -0.00013 0.00068 0.00056 0.00014 D114 3.14117 0.00001 0.00014 0.00023 0.00037 3.14154 D115 3.14111 0.00001 -0.00009 0.00065 0.00055 -3.14152 D116 -0.00048 0.00001 0.00018 0.00019 0.00037 -0.00012 D117 0.00035 -0.00001 0.00008 -0.00054 -0.00045 -0.00010 D118 -3.14124 -0.00001 -0.00019 -0.00008 -0.00027 -3.14151 D119 -3.14109 -0.00001 0.00012 -0.00066 -0.00054 3.14155 D120 0.00050 -0.00001 -0.00015 -0.00021 -0.00036 0.00015 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.010896 0.001800 NO RMS Displacement 0.002853 0.001200 NO Predicted change in Energy=-8.426370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 14:30:47 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000889 -0.000606 0.197912 2 47 0 0.000886 0.000991 7.122984 3 47 0 1.997209 0.000046 4.894300 4 47 0 -1.998428 -0.000616 4.892939 5 47 0 -0.000461 -2.000844 4.891810 6 47 0 1.400682 -1.400012 2.434500 7 47 0 -1.399964 -1.399844 2.433231 8 47 0 -1.400870 1.400557 2.434128 9 47 0 1.399805 1.400344 2.435151 10 47 0 -0.001139 2.000573 4.892647 11 7 0 0.000090 0.000027 -2.281934 12 6 0 -1.168227 -0.004863 -2.975580 13 6 0 1.168645 0.004550 -2.975184 14 6 0 -1.211906 -0.005441 -4.380877 15 1 0 -2.078930 -0.008469 -2.383167 16 6 0 1.212811 0.004366 -4.380465 17 1 0 2.079158 0.008386 -2.382482 18 6 0 0.000571 -0.000656 -5.096408 19 1 0 -2.169204 -0.009464 -4.893201 20 1 0 2.170273 0.008114 -4.892483 21 1 0 0.000772 -0.001013 -6.183119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.925073 0.000000 3 Ag 5.103770 2.992046 0.000000 4 Ag 5.102298 2.995056 3.995638 0.000000 5 Ag 5.102317 2.997579 2.827411 2.827151 0.000000 6 Ag 2.987485 5.089609 2.892511 4.422237 2.891812 7 Ag 2.985286 5.091023 4.422369 2.892432 2.892131 8 Ag 2.987285 5.090096 4.422762 2.892423 4.423898 9 Ag 2.988285 5.088314 2.892255 4.421696 4.423121 10 Ag 5.103455 2.995453 2.827633 2.827352 4.001417 11 N 2.479846 9.404918 7.448948 7.448011 7.447556 12 C 3.381382 10.166015 8.482631 7.912196 8.200210 13 C 3.381771 10.165465 7.912985 8.481612 8.202318 14 C 4.736232 11.567616 9.814651 9.307111 9.562006 15 H 3.313652 9.731015 8.341254 7.276556 7.823994 16 C 4.736520 11.567114 9.307877 9.813669 9.563890 17 H 3.314378 9.730013 7.277248 8.340176 7.827971 18 C 5.294320 12.219392 10.188268 10.187396 10.186523 19 H 5.533633 12.210574 10.637399 9.787634 10.218389 20 H 5.534089 12.209740 9.788317 10.636382 10.221565 21 H 6.381031 13.306103 11.255886 11.255037 11.254038 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.800647 0.000000 8 Ag 3.961298 2.800401 0.000000 9 Ag 2.800356 3.959769 2.800676 0.000000 10 Ag 4.423976 4.423605 2.891986 2.891748 0.000000 11 N 5.115322 5.113958 5.115214 5.115759 7.448275 12 C 6.149366 5.590609 5.594128 6.151862 8.203223 13 C 5.593864 6.149880 6.149138 5.592263 8.200931 14 C 7.431004 6.957858 6.961094 7.433405 9.564952 15 H 6.103607 5.059111 5.064727 6.107581 7.828853 16 C 6.960699 7.431342 7.430973 6.959623 9.562904 17 H 5.064309 6.105611 6.103152 5.060499 7.824573 18 C 7.786725 7.785543 7.786938 7.787493 10.187548 19 H 8.268791 7.496765 7.501216 8.272251 10.222699 20 H 7.500652 8.270128 8.268688 7.498410 10.219281 21 H 8.841963 8.840830 8.842281 8.842832 11.255174 11 12 13 14 15 11 N 0.000000 12 C 1.358725 0.000000 13 C 1.358726 2.336891 0.000000 14 C 2.423743 1.405976 2.764616 0.000000 15 H 2.081501 1.086438 3.301121 2.177747 0.000000 16 C 2.423746 2.764621 1.405975 2.424737 3.850314 17 H 2.081514 3.301128 1.086436 3.850309 4.158122 18 C 2.814474 2.421573 2.421572 1.407874 3.418488 19 H 3.394796 2.163156 3.849704 1.085776 2.511656 20 H 3.394809 3.849710 2.163171 3.420681 4.934842 21 H 3.901185 3.413924 3.413913 2.172253 4.331841 16 17 18 19 20 16 C 0.000000 17 H 2.177731 0.000000 18 C 1.407879 3.418479 0.000000 19 H 3.420689 4.934836 2.179288 0.000000 20 H 1.085776 2.511655 2.179281 4.339512 0.000000 21 H 2.172240 4.331815 1.086711 2.524432 2.524392 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1455433 0.0526328 0.0521766 Leave Link 202 at Sun Jul 20 14:30:59 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3260.3461131226 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 14:31:10 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= 6684 LenP2D= 27545. 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 14:31:37 2008, MaxMem= 1009254400 cpu: 63.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 14:31:48 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 14:31:59 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. 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= -1706.29563823101 DIIS: error= 9.65D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29563823101 IErMin= 1 ErrMin= 9.65D-05 ErrMax= 9.65D-05 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 2.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=1.03D-03 OVMax= 1.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.67D-05 CP: 1.00D+00 E= -1706.29564210456 Delta-E= -0.000003873542 Rises=F Damp=F DIIS: error= 5.04D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564210456 IErMin= 2 ErrMin= 5.04D-05 ErrMax= 5.04D-05 EMaxC= 1.00D-01 BMatC= 4.14D-07 BMatP= 2.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D+00 0.813D+00 Coeff: 0.187D+00 0.813D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=5.17D-04 DE=-3.87D-06 OVMax= 8.23D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 1.00D+00 9.36D-01 E= -1706.29564145144 Delta-E= 0.000000653121 Rises=F Damp=F DIIS: error= 6.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564210456 IErMin= 2 ErrMin= 5.04D-05 ErrMax= 6.45D-05 EMaxC= 1.00D-01 BMatC= 8.39D-07 BMatP= 4.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-02 0.594D+00 0.413D+00 Coeff: -0.667D-02 0.594D+00 0.413D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.36D-06 MaxDP=4.17D-04 DE= 6.53D-07 OVMax= 7.47D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.01D-06 CP: 1.00D+00 9.98D-01 3.12D-01 E= -1706.29564249543 Delta-E= -0.000001043991 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564249543 IErMin= 4 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 4.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.342D+00 0.292D+00 0.380D+00 Coeff: -0.139D-01 0.342D+00 0.292D+00 0.380D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=1.05D-04 DE=-1.04D-06 OVMax= 1.80D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 1.00D+00 9.98D-01 4.05D-01 5.29D-01 E= -1706.29564261250 Delta-E= -0.000000117074 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564261250 IErMin= 5 ErrMin= 2.93D-06 ErrMax= 2.93D-06 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 7.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-02 0.121D+00 0.121D+00 0.195D+00 0.569D+00 Coeff: -0.701D-02 0.121D+00 0.121D+00 0.195D+00 0.569D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.60D-07 MaxDP=1.61D-05 DE=-1.17D-07 OVMax= 2.32D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.50D-07 CP: 1.00D+00 1.00D+00 3.97D-01 5.62D-01 7.83D-01 E= -1706.29564261314 Delta-E= -0.000000000636 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564261314 IErMin= 6 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-02 0.122D-01 0.232D-01 0.468D-01 0.322D+00 0.598D+00 Coeff: -0.200D-02 0.122D-01 0.232D-01 0.468D-01 0.322D+00 0.598D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=4.67D-06 DE=-6.36D-10 OVMax= 1.47D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.69D-08 CP: 1.00D+00 1.00D+00 4.07D-01 5.61D-01 8.51D-01 CP: 7.69D-01 E= -1706.29564261287 Delta-E= 0.000000000270 Rises=F Damp=F DIIS: error= 7.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1706.29564261314 IErMin= 7 ErrMin= 7.98D-07 ErrMax= 7.98D-07 EMaxC= 1.00D-01 BMatC= 8.71D-11 BMatP= 3.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03-0.971D-02-0.178D-02 0.539D-02 0.142D+00 0.393D+00 Coeff-Com: 0.471D+00 Coeff: -0.182D-03-0.971D-02-0.178D-02 0.539D-02 0.142D+00 0.393D+00 Coeff: 0.471D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.69D-08 MaxDP=3.13D-06 DE= 2.70D-10 OVMax= 6.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.14D-08 CP: 1.00D+00 1.00D+00 4.04D-01 5.71D-01 8.51D-01 CP: 8.15D-01 7.76D-01 E= -1706.29564261586 Delta-E= -0.000000002995 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29564261586 IErMin= 8 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 8.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.423D-02-0.275D-02-0.245D-02 0.132D-01 0.676D-01 Coeff-Com: 0.206D+00 0.722D+00 Coeff: 0.122D-03-0.423D-02-0.275D-02-0.245D-02 0.132D-01 0.676D-01 Coeff: 0.206D+00 0.722D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=1.01D-06 DE=-2.99D-09 OVMax= 2.42D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.00D+00 4.04D-01 5.71D-01 8.63D-01 CP: 8.27D-01 7.84D-01 9.04D-01 E= -1706.29564261779 Delta-E= -0.000000001925 Rises=F Damp=F DIIS: error= 5.63D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29564261779 IErMin= 9 ErrMin= 5.63D-08 ErrMax= 5.63D-08 EMaxC= 1.00D-01 BMatC= 5.35D-13 BMatP= 3.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.204D-02-0.169D-02-0.200D-02-0.361D-02 0.107D-01 Coeff-Com: 0.841D-01 0.393D+00 0.521D+00 Coeff: 0.100D-03-0.204D-02-0.169D-02-0.200D-02-0.361D-02 0.107D-01 Coeff: 0.841D-01 0.393D+00 0.521D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.97D-09 MaxDP=4.37D-07 DE=-1.93D-09 OVMax= 8.07D-07 SCF Done: E(RB+HF-LYP) = -1706.29564262 A.U. after 9 cycles Convg = 0.7969D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865507520920D+02 PE=-1.023019482262D+04 EE= 4.477002314789D+03 Leave Link 502 at Sun Jul 20 14:38:08 2008, MaxMem= 1009254400 cpu: 1420.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6684 LenP2D= 27545. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 14:38:44 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 14:38:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jul 20 14:41:32 2008, MaxMem= 1009254400 cpu: 580.5 (Enter /share/apps//g03/l716.exe) Dipole = 1.44088051D-04-4.06174694D-04-3.79413123D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000021048 -0.000011596 0.000205922 2 47 0.000007976 0.000008706 -0.000096105 3 47 -0.000172170 -0.000000129 -0.000185759 4 47 0.000162095 0.000001298 -0.000193810 5 47 -0.000001846 0.000061410 -0.000189223 6 47 0.000049313 -0.000032689 0.000188110 7 47 -0.000039767 -0.000029868 0.000183416 8 47 -0.000040949 0.000032016 0.000186245 9 47 0.000047809 0.000036849 0.000186172 10 47 0.000000974 -0.000070331 -0.000177931 11 7 0.000008289 0.000006321 -0.000206308 12 6 0.000027124 -0.000009602 0.000141486 13 6 -0.000026416 0.000001521 0.000137283 14 6 -0.000110048 0.000012070 -0.000018561 15 1 -0.000024586 0.000001801 -0.000067328 16 6 0.000105984 0.000008404 -0.000021091 17 1 0.000024455 -0.000000652 -0.000066926 18 6 0.000003470 -0.000019181 -0.000097408 19 1 0.000035035 -0.000000761 0.000032563 20 1 -0.000034120 -0.000000874 0.000034381 21 1 -0.000001573 0.000005287 0.000024870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206308 RMS 0.000092583 Leave Link 716 at Sun Jul 20 14:41:43 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000124053 RMS 0.000029940 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= 1.29D+00 RLast= 1.98D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.01334 0.02057 0.02064 0.02099 Eigenvalues --- 0.02114 0.02138 0.02177 0.02208 0.02342 Eigenvalues --- 0.02352 0.02864 0.02865 0.03136 0.03140 Eigenvalues --- 0.03427 0.03700 0.03762 0.04408 0.04412 Eigenvalues --- 0.04904 0.05391 0.05487 0.05488 0.05693 Eigenvalues --- 0.05695 0.05888 0.06080 0.06312 0.07541 Eigenvalues --- 0.07542 0.09502 0.10014 0.11064 0.11067 Eigenvalues --- 0.12713 0.12807 0.15805 0.16000 0.16000 Eigenvalues --- 0.16000 0.16150 0.22000 0.22449 0.24282 Eigenvalues --- 0.25000 0.33176 0.33632 0.33873 0.33968 Eigenvalues --- 0.39353 0.41022 0.43983 0.44647 0.46003 Eigenvalues --- 0.54816 0.593391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.51033509D-06. Quartic linear search produced a step of 0.30518. Iteration 1 RMS(Cart)= 0.00070210 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.64553 -0.00002 0.00025 -0.00007 0.00018 5.64571 R2 5.64137 -0.00002 0.00019 -0.00023 -0.00003 5.64134 R3 5.64515 -0.00002 0.00021 -0.00014 0.00007 5.64522 R4 5.64704 -0.00002 0.00026 -0.00001 0.00024 5.64728 R5 4.68623 0.00011 0.00511 0.00006 0.00517 4.69140 R6 5.65415 -0.00005 0.00011 -0.00092 -0.00082 5.65333 R7 5.65984 -0.00005 0.00017 -0.00074 -0.00057 5.65927 R8 5.66460 -0.00002 0.00038 -0.00024 0.00014 5.66475 R9 5.66059 -0.00002 0.00030 -0.00044 -0.00014 5.66045 R10 5.34303 -0.00002 -0.00037 -0.00038 -0.00075 5.34228 R11 5.46605 -0.00012 -0.00075 -0.00196 -0.00270 5.46335 R12 5.46557 -0.00012 -0.00074 -0.00195 -0.00269 5.46288 R13 5.34345 -0.00003 -0.00039 -0.00041 -0.00080 5.34266 R14 5.34254 -0.00002 -0.00036 -0.00037 -0.00073 5.34181 R15 5.46590 -0.00012 -0.00074 -0.00194 -0.00268 5.46322 R16 5.46589 -0.00012 -0.00077 -0.00200 -0.00277 5.46312 R17 5.34292 -0.00002 -0.00037 -0.00038 -0.00075 5.34217 R18 5.46473 -0.00011 -0.00077 -0.00197 -0.00274 5.46199 R19 5.46534 -0.00011 -0.00077 -0.00196 -0.00273 5.46261 R20 5.29246 0.00005 -0.00046 0.00061 0.00015 5.29260 R21 5.29191 0.00006 -0.00048 0.00059 0.00011 5.29201 R22 5.29199 0.00006 -0.00048 0.00060 0.00012 5.29211 R23 5.29251 0.00005 -0.00048 0.00059 0.00011 5.29262 R24 5.46506 -0.00011 -0.00075 -0.00192 -0.00267 5.46239 R25 5.46461 -0.00011 -0.00077 -0.00195 -0.00271 5.46190 R26 2.56762 -0.00001 -0.00046 0.00014 -0.00032 2.56729 R27 2.56762 -0.00001 -0.00045 0.00014 -0.00032 2.56730 R28 2.65691 0.00002 0.00016 0.00000 0.00017 2.65708 R29 2.05307 -0.00002 -0.00001 0.00007 0.00006 2.05313 R30 2.65691 0.00002 0.00016 0.00000 0.00017 2.65708 R31 2.05307 -0.00002 -0.00001 0.00007 0.00006 2.05313 R32 2.66050 0.00007 -0.00008 0.00019 0.00011 2.66061 R33 2.05182 -0.00005 -0.00014 -0.00001 -0.00015 2.05166 R34 2.66051 0.00006 -0.00008 0.00019 0.00011 2.66061 R35 2.05182 -0.00005 -0.00014 -0.00001 -0.00016 2.05166 R36 2.05359 -0.00002 0.00016 -0.00011 0.00005 2.05364 A1 1.44965 0.00002 -0.00023 0.00023 0.00000 1.44965 A2 2.41672 -0.00001 0.00011 -0.00013 -0.00001 2.41671 A3 1.44932 0.00002 -0.00023 0.00024 0.00001 1.44933 A4 2.41747 -0.00001 0.00015 -0.00004 0.00010 2.41758 A5 2.41681 -0.00001 0.00012 -0.00011 0.00001 2.41682 A6 2.41639 -0.00001 0.00008 -0.00019 -0.00011 2.41628 A7 1.46135 -0.00001 -0.00022 -0.00001 -0.00023 1.46113 A8 1.46217 0.00001 -0.00018 0.00012 -0.00006 1.46211 A9 2.08977 0.00000 0.00009 0.00000 0.00009 2.08986 A10 2.08905 0.00000 0.00008 -0.00003 0.00005 2.08910 A11 1.76801 0.00002 0.00001 0.00023 0.00025 1.76826 A12 1.57215 0.00002 0.00006 0.00016 0.00022 1.57237 A13 1.76828 0.00002 0.00002 0.00025 0.00027 1.76855 A14 2.08900 0.00000 0.00008 -0.00003 0.00005 2.08905 A15 2.08838 0.00000 0.00007 -0.00005 0.00002 2.08840 A16 1.76848 0.00002 0.00002 0.00024 0.00026 1.76873 A17 1.57234 0.00001 0.00006 0.00015 0.00021 1.57255 A18 1.76823 0.00002 0.00002 0.00025 0.00027 1.76849 A19 2.08693 -0.00001 0.00001 -0.00021 -0.00020 2.08673 A20 2.08770 -0.00001 0.00002 -0.00018 -0.00016 2.08753 A21 1.56943 -0.00002 -0.00006 -0.00016 -0.00022 1.56920 A22 1.76765 0.00000 -0.00001 0.00014 0.00012 1.76777 A23 1.76782 0.00000 -0.00002 0.00013 0.00011 1.76794 A24 2.10213 -0.00003 0.00007 -0.00035 -0.00028 2.10185 A25 2.10154 -0.00002 0.00007 -0.00035 -0.00028 2.10127 A26 1.77888 -0.00001 0.00000 -0.00008 -0.00008 1.77880 A27 1.77973 0.00000 0.00005 0.00002 0.00007 1.77980 A28 1.57042 0.00000 0.00000 0.00000 0.00000 1.57042 A29 2.10248 -0.00003 0.00007 -0.00036 -0.00029 2.10219 A30 2.10267 -0.00002 0.00009 -0.00030 -0.00021 2.10246 A31 1.77884 -0.00001 0.00000 -0.00009 -0.00009 1.77875 A32 1.78001 0.00000 0.00004 0.00002 0.00006 1.78007 A33 1.57118 0.00000 0.00000 0.00000 0.00000 1.57118 A34 2.10129 -0.00003 0.00007 -0.00037 -0.00029 2.10100 A35 2.10234 -0.00002 0.00009 -0.00031 -0.00022 2.10212 A36 1.77853 -0.00001 0.00001 -0.00008 -0.00008 1.77846 A37 1.57040 0.00000 0.00000 0.00000 0.00000 1.57040 A38 1.77991 0.00000 0.00005 0.00003 0.00008 1.77998 A39 2.10180 -0.00003 0.00007 -0.00037 -0.00030 2.10150 A40 2.10188 -0.00002 0.00008 -0.00034 -0.00026 2.10163 A41 1.77920 -0.00001 0.00000 -0.00009 -0.00008 1.77912 A42 1.57119 0.00000 0.00000 0.00000 0.00001 1.57119 A43 1.78024 0.00000 0.00005 0.00003 0.00007 1.78031 A44 2.08840 -0.00001 0.00002 -0.00016 -0.00014 2.08826 A45 2.08734 -0.00001 0.00002 -0.00018 -0.00015 2.08718 A46 1.56928 -0.00001 -0.00006 -0.00015 -0.00021 1.56907 A47 1.76783 0.00000 -0.00002 0.00013 0.00011 1.76794 A48 1.76747 0.00000 -0.00002 0.00012 0.00010 1.76757 A49 2.10618 -0.00002 0.00013 -0.00016 -0.00003 2.10615 A50 2.10663 -0.00001 0.00014 -0.00012 0.00002 2.10665 A51 2.07037 0.00003 -0.00027 0.00028 0.00001 2.07039 A52 2.13765 -0.00001 0.00038 -0.00024 0.00014 2.13780 A53 2.02909 0.00007 0.00029 0.00041 0.00070 2.02979 A54 2.11645 -0.00007 -0.00067 -0.00017 -0.00085 2.11560 A55 2.13765 -0.00001 0.00039 -0.00024 0.00015 2.13780 A56 2.02911 0.00007 0.00029 0.00041 0.00070 2.02980 A57 2.11642 -0.00007 -0.00067 -0.00017 -0.00084 2.11558 A58 2.07286 0.00000 -0.00037 0.00018 -0.00019 2.07266 A59 2.09326 -0.00001 0.00040 -0.00027 0.00013 2.09339 A60 2.11707 0.00001 -0.00002 0.00008 0.00006 2.11713 A61 2.07285 0.00000 -0.00038 0.00018 -0.00020 2.07265 A62 2.09328 -0.00001 0.00039 -0.00028 0.00011 2.09339 A63 2.11705 0.00002 -0.00001 0.00009 0.00009 2.11714 A64 2.07499 -0.00002 0.00025 -0.00017 0.00008 2.07507 A65 2.10411 0.00001 -0.00014 0.00008 -0.00006 2.10406 A66 2.10408 0.00001 -0.00011 0.00009 -0.00002 2.10406 D1 -0.60123 0.00001 -0.00004 0.00005 0.00000 -0.60122 D2 0.60419 0.00001 0.00011 0.00016 0.00027 0.60446 D3 2.53887 0.00000 -0.00010 -0.00010 -0.00019 2.53868 D4 -2.53890 0.00000 0.00006 0.00001 0.00007 -2.53882 D5 0.60232 0.00000 0.00006 0.00002 0.00008 0.60240 D6 -0.60351 -0.00001 -0.00010 -0.00011 -0.00021 -0.60372 D7 -2.53940 0.00000 0.00006 0.00000 0.00005 -2.53935 D8 2.53795 -0.00001 -0.00011 -0.00013 -0.00024 2.53771 D9 -0.60292 0.00000 -0.00007 -0.00004 -0.00011 -0.60303 D10 0.60243 0.00000 0.00009 0.00008 0.00018 0.60261 D11 2.54017 0.00001 -0.00001 0.00010 0.00009 2.54026 D12 -2.53767 0.00001 0.00015 0.00023 0.00038 -2.53729 D13 0.60212 -0.00001 0.00005 -0.00002 0.00002 0.60215 D14 -0.60348 -0.00001 -0.00011 -0.00012 -0.00023 -0.60371 D15 -2.53934 0.00000 0.00005 0.00000 0.00005 -2.53929 D16 2.53824 0.00000 -0.00010 -0.00010 -0.00020 2.53804 D17 2.35315 0.00000 -0.00007 -0.00010 -0.00017 2.35298 D18 -0.78783 0.00000 0.00001 -0.00018 -0.00018 -0.78800 D19 0.78123 0.00000 -0.00011 -0.00019 -0.00030 0.78093 D20 -2.35975 0.00000 -0.00003 -0.00028 -0.00031 -2.36005 D21 -0.79067 0.00000 -0.00015 -0.00032 -0.00047 -0.79115 D22 2.35153 0.00000 -0.00007 -0.00040 -0.00047 2.35106 D23 -2.36055 0.00000 -0.00012 -0.00023 -0.00035 -2.36090 D24 0.78166 0.00000 -0.00004 -0.00031 -0.00035 0.78131 D25 -0.59056 -0.00002 -0.00005 -0.00029 -0.00034 -0.59090 D26 0.59190 0.00002 0.00007 0.00033 0.00040 0.59230 D27 0.58998 0.00002 0.00005 0.00028 0.00033 0.59031 D28 -0.59193 -0.00002 -0.00007 -0.00033 -0.00039 -0.59233 D29 0.59182 0.00002 0.00005 0.00027 0.00032 0.59213 D30 -0.58937 -0.00001 -0.00003 -0.00022 -0.00025 -0.58962 D31 0.58988 0.00001 0.00004 0.00023 0.00026 0.59015 D32 -0.59179 -0.00002 -0.00005 -0.00027 -0.00031 -0.59211 D33 -1.05002 0.00001 0.00000 0.00010 0.00010 -1.04992 D34 -0.00116 -0.00001 -0.00005 -0.00011 -0.00016 -0.00132 D35 -0.00098 0.00000 -0.00003 -0.00005 -0.00008 -0.00106 D36 1.04788 -0.00001 -0.00008 -0.00026 -0.00034 1.04754 D37 1.56167 0.00000 0.00015 0.00005 0.00020 1.56187 D38 0.43816 0.00002 0.00009 0.00019 0.00028 0.43844 D39 0.44565 -0.00001 0.00004 -0.00015 -0.00011 0.44554 D40 -0.67787 0.00000 -0.00002 0.00000 -0.00003 -0.67789 D41 -1.56308 -0.00001 -0.00017 -0.00010 -0.00027 -1.56335 D42 -0.43865 -0.00002 -0.00010 -0.00023 -0.00033 -0.43898 D43 -0.44613 0.00001 -0.00004 0.00014 0.00009 -0.44603 D44 0.67830 0.00000 0.00003 0.00000 0.00003 0.67833 D45 0.00098 0.00000 0.00003 0.00005 0.00008 0.00106 D46 -1.04781 0.00001 0.00008 0.00028 0.00036 -1.04745 D47 1.05001 -0.00001 0.00000 -0.00011 -0.00011 1.04989 D48 0.00121 0.00001 0.00005 0.00012 0.00017 0.00138 D49 1.05013 -0.00001 0.00000 -0.00010 -0.00009 1.05004 D50 0.00124 0.00001 0.00005 0.00012 0.00017 0.00141 D51 0.00098 0.00000 0.00003 0.00005 0.00008 0.00106 D52 -1.04791 0.00001 0.00008 0.00027 0.00034 -1.04757 D53 -1.56185 -0.00001 -0.00017 -0.00009 -0.00026 -1.56212 D54 -0.43676 -0.00002 -0.00008 -0.00018 -0.00027 -0.43703 D55 -0.44652 0.00001 -0.00007 0.00008 0.00001 -0.44652 D56 0.67857 0.00000 0.00002 -0.00001 0.00000 0.67857 D57 1.56338 0.00001 0.00018 0.00013 0.00031 1.56369 D58 0.43857 0.00002 0.00009 0.00021 0.00030 0.43887 D59 0.44686 -0.00001 0.00006 -0.00009 -0.00002 0.44684 D60 -0.67796 0.00000 -0.00003 0.00000 -0.00003 -0.67799 D61 -0.00098 0.00000 -0.00003 -0.00005 -0.00008 -0.00106 D62 1.04778 -0.00001 -0.00007 -0.00026 -0.00033 1.04745 D63 -1.05026 0.00001 0.00001 0.00011 0.00012 -1.05014 D64 -0.00150 -0.00001 -0.00004 -0.00010 -0.00014 -0.00164 D65 -1.56389 0.00000 -0.00018 -0.00014 -0.00032 -1.56421 D66 -0.43841 -0.00001 -0.00008 -0.00017 -0.00025 -0.43866 D67 -0.44945 -0.00001 -0.00016 -0.00016 -0.00032 -0.44977 D68 0.67603 -0.00001 -0.00006 -0.00019 -0.00025 0.67578 D69 1.56210 0.00000 0.00016 0.00007 0.00023 1.56233 D70 0.43642 0.00001 0.00006 0.00012 0.00018 0.43659 D71 0.44924 0.00000 0.00016 0.00013 0.00029 0.44953 D72 -0.67644 0.00001 0.00005 0.00018 0.00023 -0.67621 D73 -0.00036 0.00000 0.00000 0.00001 0.00001 -0.00035 D74 1.05297 -0.00002 -0.00003 -0.00026 -0.00029 1.05268 D75 -1.05341 0.00002 0.00003 0.00026 0.00029 -1.05312 D76 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D77 -1.05291 0.00002 0.00004 0.00028 0.00032 -1.05260 D78 0.00016 0.00000 0.00001 0.00002 0.00002 0.00019 D79 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D80 1.05316 -0.00002 -0.00003 -0.00026 -0.00028 1.05288 D81 1.05304 -0.00002 -0.00003 -0.00027 -0.00030 1.05273 D82 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D83 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D84 -1.05268 0.00002 0.00004 0.00028 0.00032 -1.05236 D85 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D86 1.05309 -0.00002 -0.00003 -0.00026 -0.00028 1.05281 D87 -1.05346 0.00002 0.00002 0.00025 0.00027 -1.05319 D88 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D89 -1.56166 0.00000 -0.00017 -0.00007 -0.00024 -1.56190 D90 -0.44824 0.00000 -0.00015 -0.00011 -0.00026 -0.44850 D91 -0.43748 -0.00001 -0.00007 -0.00015 -0.00022 -0.43770 D92 0.67594 -0.00001 -0.00005 -0.00019 -0.00024 0.67570 D93 1.56369 0.00000 0.00018 0.00011 0.00028 1.56397 D94 0.44896 0.00000 0.00015 0.00011 0.00026 0.44921 D95 0.43853 0.00001 0.00007 0.00016 0.00023 0.43876 D96 -0.67620 0.00001 0.00004 0.00016 0.00020 -0.67600 D97 -3.14097 0.00000 0.00002 -0.00008 -0.00007 -3.14103 D98 0.00051 0.00000 -0.00001 0.00007 0.00006 0.00057 D99 0.00003 0.00000 -0.00006 0.00000 -0.00006 -0.00004 D100 3.14150 0.00000 -0.00009 0.00015 0.00006 3.14156 D101 3.14100 0.00000 0.00001 -0.00001 0.00000 3.14100 D102 -0.00061 0.00000 -0.00003 0.00004 0.00001 -0.00061 D103 0.00001 0.00000 0.00009 -0.00009 0.00000 0.00001 D104 3.14158 0.00000 0.00005 -0.00004 0.00001 3.14159 D105 -0.00010 0.00000 -0.00007 0.00024 0.00017 0.00007 D106 3.14156 0.00000 -0.00007 0.00010 0.00003 3.14159 D107 -3.14156 0.00000 -0.00005 0.00008 0.00003 -3.14153 D108 0.00009 0.00000 -0.00005 -0.00006 -0.00010 -0.00001 D109 0.00003 0.00000 0.00001 -0.00005 -0.00005 -0.00001 D110 3.14156 0.00000 0.00003 0.00000 0.00003 -3.14159 D111 -3.14154 0.00000 0.00005 -0.00010 -0.00005 -3.14159 D112 -0.00001 0.00000 0.00008 -0.00005 0.00003 0.00002 D113 0.00014 0.00000 0.00017 -0.00038 -0.00021 -0.00007 D114 3.14154 0.00000 0.00011 0.00001 0.00012 -3.14152 D115 -3.14152 0.00000 0.00017 -0.00024 -0.00007 -3.14159 D116 -0.00012 0.00000 0.00011 0.00015 0.00026 0.00014 D117 -0.00010 0.00000 -0.00014 0.00029 0.00015 0.00004 D118 -3.14151 0.00000 -0.00008 -0.00010 -0.00018 3.14150 D119 3.14155 0.00000 -0.00017 0.00024 0.00007 -3.14156 D120 0.00015 0.00000 -0.00011 -0.00015 -0.00026 -0.00011 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003620 0.001800 NO RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-1.875781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 14:41:54 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 -0.001041 -0.000757 0.199744 2 47 0 0.001009 0.001153 7.123237 3 47 0 1.996723 -0.000198 4.894587 4 47 0 -1.997921 -0.000320 4.893252 5 47 0 -0.000714 -2.000762 4.892033 6 47 0 1.400524 -1.400272 2.436398 7 47 0 -1.400199 -1.399746 2.435146 8 47 0 -1.400741 1.400717 2.435993 9 47 0 1.399995 1.400141 2.436973 10 47 0 -0.000840 2.000518 4.892805 11 7 0 0.000055 -0.000043 -2.282839 12 6 0 -1.168103 -0.005139 -2.976416 13 6 0 1.168485 0.004735 -2.975968 14 6 0 -1.211967 -0.005603 -4.381795 15 1 0 -2.079259 -0.008885 -2.384639 16 6 0 1.212905 0.004612 -4.381330 17 1 0 2.079419 0.008726 -2.383853 18 6 0 0.000606 -0.000681 -5.097281 19 1 0 -2.169191 -0.009773 -4.894081 20 1 0 2.170329 0.008537 -4.893243 21 1 0 0.000811 -0.000833 -6.184020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.923493 0.000000 3 Ag 5.102216 2.991614 0.000000 4 Ag 5.100641 2.994755 3.994644 0.000000 5 Ag 5.100744 2.997655 2.827015 2.826767 0.000000 6 Ag 2.987582 5.088133 2.891081 4.421021 2.890363 7 Ag 2.985269 5.089607 4.421161 2.891012 2.890687 8 Ag 2.987323 5.088609 4.421539 2.890959 4.422925 9 Ag 2.988413 5.086787 2.890831 4.420455 4.422154 10 Ag 5.101953 2.995378 2.827212 2.826957 4.001281 11 N 2.482584 9.406076 7.449975 7.449039 7.448602 12 C 3.383791 10.167096 8.483444 7.913298 8.201085 13 C 3.384224 10.166463 7.914015 8.482380 8.203322 14 C 4.738868 11.568800 9.815650 9.308289 9.563038 15 H 3.316337 9.732796 8.342711 7.278350 7.825464 16 C 4.739192 11.568223 9.308976 9.814647 9.565023 17 H 3.317134 9.731629 7.278915 8.341525 7.829656 18 C 5.297025 12.220518 10.189303 10.188466 10.187576 19 H 5.536065 12.211709 10.638278 9.788836 10.219313 20 H 5.536556 12.210725 9.789373 10.637193 10.222638 21 H 6.383765 13.307257 11.256962 11.256149 11.255162 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.800724 0.000000 8 Ag 3.961392 2.800463 0.000000 9 Ag 2.800413 3.959856 2.800736 0.000000 10 Ag 4.423023 4.422680 2.890573 2.890312 0.000000 11 N 5.117925 5.116568 5.117786 5.118298 7.449303 12 C 6.151649 5.593192 5.596849 6.154243 8.204255 13 C 5.596570 6.152306 6.151342 5.594702 8.201711 14 C 7.433571 6.960586 6.963879 7.435998 9.566064 15 H 6.106328 5.062208 5.068122 6.110524 7.830627 16 C 6.963499 7.434036 7.433448 6.962167 9.563807 17 H 5.067641 6.108542 6.105741 5.063400 7.825885 18 C 7.789412 7.788266 7.789602 7.790094 10.188553 19 H 8.271172 7.499397 7.503998 8.274739 10.223804 20 H 7.503398 8.272679 8.270937 7.500803 10.220015 21 H 8.844729 8.843631 8.844960 8.845449 11.256175 11 12 13 14 15 11 N 0.000000 12 C 1.358553 0.000000 13 C 1.358558 2.336609 0.000000 14 C 2.423767 1.406064 2.764600 0.000000 15 H 2.081823 1.086471 3.301166 2.177347 0.000000 16 C 2.423776 2.764611 1.406064 2.424894 3.850363 17 H 2.081835 3.301170 1.086470 3.850351 4.158715 18 C 2.814442 2.421563 2.421557 1.407934 3.418235 19 H 3.394747 2.163248 3.849604 1.085694 2.511053 20 H 3.394757 3.849616 2.163249 3.420776 4.934814 21 H 3.901181 3.413957 3.413955 2.172295 4.331518 16 17 18 19 20 16 C 0.000000 17 H 2.177333 0.000000 18 C 1.407935 3.418222 0.000000 19 H 3.420774 4.934803 2.179310 0.000000 20 H 1.085694 2.511037 2.179315 4.339559 0.000000 21 H 2.172301 4.331509 1.086740 2.524466 2.524480 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1455603 0.0526372 0.0521830 Leave Link 202 at Sun Jul 20 14:42:06 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3260.6225297485 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 14:42:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6684 LenP2D= 27547. 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 14:42:44 2008, MaxMem= 1009254400 cpu: 60.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 14:42:55 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 14:43:06 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. 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= -1706.29564449018 DIIS: error= 8.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564449018 IErMin= 1 ErrMin= 8.38D-05 ErrMax= 8.38D-05 EMaxC= 1.00D-01 BMatC= 4.15D-07 BMatP= 4.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=3.44D-04 OVMax= 3.90D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.00D+00 E= -1706.29564514006 Delta-E= -0.000000649885 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564514006 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 6.32D-08 BMatP= 4.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D+00 0.841D+00 Coeff: 0.159D+00 0.841D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=1.69D-04 DE=-6.50D-07 OVMax= 2.96D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.13D-06 CP: 1.00D+00 8.97D-01 E= -1706.29564511032 Delta-E= 0.000000029749 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564514006 IErMin= 2 ErrMin= 1.37D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 6.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02 0.526D+00 0.471D+00 Coeff: 0.228D-02 0.526D+00 0.471D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.12D-06 MaxDP=1.60D-04 DE= 2.97D-08 OVMax= 2.93D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 9.59D-01 4.49D-01 E= -1706.29564519743 Delta-E= -0.000000087111 Rises=F Damp=F DIIS: error= 9.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564519743 IErMin= 4 ErrMin= 9.11D-06 ErrMax= 9.11D-06 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 6.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.299D+00 0.353D+00 0.360D+00 Coeff: -0.117D-01 0.299D+00 0.353D+00 0.360D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=5.50D-05 DE=-8.71D-08 OVMax= 9.28D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.29D-07 CP: 1.00D+00 9.68D-01 5.25D-01 4.45D-01 E= -1706.29564522577 Delta-E= -0.000000028344 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29564522577 IErMin= 5 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-02 0.136D+00 0.170D+00 0.194D+00 0.507D+00 Coeff: -0.663D-02 0.136D+00 0.170D+00 0.194D+00 0.507D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=5.50D-06 DE=-2.83D-08 OVMax= 1.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 9.68D-01 5.31D-01 4.92D-01 7.86D-01 E= -1706.29564522619 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564522619 IErMin= 6 ErrMin= 4.63D-07 ErrMax= 4.63D-07 EMaxC= 1.00D-01 BMatC= 5.60D-11 BMatP= 3.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-03-0.173D-02 0.745D-02 0.162D-01 0.278D+00 0.701D+00 Coeff: -0.904D-03-0.173D-02 0.745D-02 0.162D-01 0.278D+00 0.701D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.04D-08 MaxDP=1.70D-06 DE=-4.15D-10 OVMax= 6.64D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.99D-08 CP: 1.00D+00 9.69D-01 5.32D-01 4.87D-01 8.45D-01 CP: 8.91D-01 E= -1706.29564523096 Delta-E= -0.000000004770 Rises=F Damp=F DIIS: error= 9.31D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564523096 IErMin= 7 ErrMin= 9.31D-08 ErrMax= 9.31D-08 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 5.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03-0.105D-01-0.923D-02-0.756D-02 0.803D-01 0.288D+00 Coeff-Com: 0.659D+00 Coeff: 0.181D-03-0.105D-01-0.923D-02-0.756D-02 0.803D-01 0.288D+00 Coeff: 0.659D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=1.17D-06 DE=-4.77D-09 OVMax= 2.88D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 9.69D-01 5.32D-01 4.94D-01 8.70D-01 CP: 9.28D-01 8.66D-01 E= -1706.29564523225 Delta-E= -0.000000001298 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29564523225 IErMin= 7 ErrMin= 9.31D-08 ErrMax= 9.37D-08 EMaxC= 1.00D-01 BMatC= 9.74D-13 BMatP= 2.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03-0.546D-02-0.542D-02-0.531D-02 0.207D-01 0.997D-01 Coeff-Com: 0.425D+00 0.471D+00 Coeff: 0.148D-03-0.546D-02-0.542D-02-0.531D-02 0.207D-01 0.997D-01 Coeff: 0.425D+00 0.471D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.68D-09 MaxDP=2.30D-07 DE=-1.30D-09 OVMax= 1.38D-06 SCF Done: E(RB+HF-LYP) = -1706.29564523 A.U. after 8 cycles Convg = 0.8684D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865512789111D+02 PE=-1.023074277896D+04 EE= 4.477273325070D+03 Leave Link 502 at Sun Jul 20 14:48:30 2008, MaxMem= 1009254400 cpu: 1242.3 (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= 6684 LenP2D= 27547. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 14:49:05 2008, MaxMem= 1009254400 cpu: 96.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 14:49:16 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 14:51:54 2008, MaxMem= 1009254400 cpu: 586.3 (Enter /share/apps//g03/l716.exe) Dipole = 1.60200528D-04-3.57137540D-04-3.78808028D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000021052 -0.000012494 0.000115963 2 47 0.000008888 0.000008783 -0.000080170 3 47 -0.000109440 -0.000001064 -0.000089659 4 47 0.000100099 0.000000267 -0.000097434 5 47 -0.000002497 0.000000097 -0.000092715 6 47 0.000068511 -0.000051444 0.000086621 7 47 -0.000058585 -0.000048265 0.000081669 8 47 -0.000060516 0.000051506 0.000085008 9 47 0.000067740 0.000056274 0.000085698 10 47 -0.000000595 -0.000008021 -0.000082534 11 7 0.000010436 0.000001929 0.000025779 12 6 -0.000177285 0.000003937 -0.000031865 13 6 0.000174846 0.000001728 -0.000032913 14 6 0.000067107 -0.000008181 0.000039674 15 1 0.000041746 -0.000000880 0.000002915 16 6 -0.000067942 -0.000005589 0.000040179 17 1 -0.000041654 0.000000425 0.000002543 18 6 -0.000000166 0.000013994 -0.000120938 19 1 -0.000013273 0.000001172 0.000012113 20 1 0.000013186 0.000001168 0.000011608 21 1 0.000000447 -0.000005341 0.000038459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177285 RMS 0.000060332 Leave Link 716 at Sun Jul 20 14:52:05 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074505 RMS 0.000020749 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 2 3 4 5 6 Trust test= 1.39D+00 RLast= 9.95D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.01335 0.02010 0.02059 0.02064 Eigenvalues --- 0.02112 0.02121 0.02144 0.02180 0.02209 Eigenvalues --- 0.02351 0.02864 0.02865 0.03007 0.03136 Eigenvalues --- 0.03155 0.03429 0.03741 0.03761 0.04409 Eigenvalues --- 0.04420 0.05378 0.05487 0.05489 0.05693 Eigenvalues --- 0.05695 0.05888 0.06080 0.06313 0.07541 Eigenvalues --- 0.07542 0.09503 0.09533 0.11065 0.11069 Eigenvalues --- 0.12659 0.12809 0.16000 0.16000 0.16000 Eigenvalues --- 0.16132 0.17086 0.22000 0.22838 0.24998 Eigenvalues --- 0.25329 0.33176 0.33683 0.33968 0.34241 Eigenvalues --- 0.39826 0.41022 0.44257 0.44693 0.46003 Eigenvalues --- 0.54816 0.623431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.01930240D-06. Quartic linear search produced a step of 0.65022. Iteration 1 RMS(Cart)= 0.00048382 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.64571 -0.00002 0.00012 -0.00020 -0.00008 5.64563 R2 5.64134 -0.00002 -0.00002 -0.00036 -0.00038 5.64096 R3 5.64522 -0.00002 0.00005 -0.00026 -0.00021 5.64501 R4 5.64728 -0.00002 0.00016 -0.00013 0.00003 5.64731 R5 4.69140 0.00001 0.00336 -0.00213 0.00124 4.69264 R6 5.65333 -0.00005 -0.00053 -0.00088 -0.00141 5.65192 R7 5.65927 -0.00004 -0.00037 -0.00068 -0.00105 5.65822 R8 5.66475 -0.00001 0.00009 -0.00019 -0.00009 5.66465 R9 5.66045 -0.00002 -0.00009 -0.00039 -0.00048 5.65996 R10 5.34228 0.00000 -0.00049 0.00001 -0.00048 5.34181 R11 5.46335 -0.00007 -0.00176 -0.00089 -0.00265 5.46070 R12 5.46288 -0.00007 -0.00175 -0.00089 -0.00264 5.46024 R13 5.34266 0.00000 -0.00052 0.00000 -0.00052 5.34214 R14 5.34181 0.00000 -0.00047 0.00001 -0.00047 5.34135 R15 5.46322 -0.00007 -0.00175 -0.00087 -0.00262 5.46060 R16 5.46312 -0.00007 -0.00180 -0.00092 -0.00272 5.46041 R17 5.34217 0.00000 -0.00049 0.00000 -0.00048 5.34169 R18 5.46199 -0.00005 -0.00178 -0.00089 -0.00267 5.45933 R19 5.46261 -0.00005 -0.00177 -0.00088 -0.00266 5.45995 R20 5.29260 0.00005 0.00009 0.00086 0.00096 5.29356 R21 5.29201 0.00007 0.00007 0.00084 0.00091 5.29293 R22 5.29211 0.00006 0.00008 0.00085 0.00092 5.29303 R23 5.29262 0.00005 0.00007 0.00085 0.00092 5.29355 R24 5.46239 -0.00005 -0.00174 -0.00086 -0.00259 5.45980 R25 5.46190 -0.00005 -0.00176 -0.00088 -0.00264 5.45926 R26 2.56729 0.00007 -0.00021 0.00014 -0.00007 2.56722 R27 2.56730 0.00007 -0.00021 0.00013 -0.00007 2.56723 R28 2.65708 -0.00001 0.00011 -0.00005 0.00006 2.65714 R29 2.05313 -0.00003 0.00004 -0.00012 -0.00008 2.05306 R30 2.65708 -0.00001 0.00011 -0.00005 0.00006 2.65714 R31 2.05313 -0.00003 0.00004 -0.00012 -0.00008 2.05305 R32 2.66061 0.00003 0.00007 -0.00003 0.00005 2.66065 R33 2.05166 0.00001 -0.00010 0.00006 -0.00004 2.05163 R34 2.66061 0.00003 0.00007 -0.00003 0.00004 2.66065 R35 2.05166 0.00001 -0.00010 0.00006 -0.00004 2.05163 R36 2.05364 -0.00004 0.00004 -0.00009 -0.00005 2.05359 A1 1.44965 0.00003 0.00000 0.00036 0.00036 1.45001 A2 2.41671 -0.00001 -0.00001 -0.00019 -0.00020 2.41651 A3 1.44933 0.00003 0.00000 0.00036 0.00036 1.44969 A4 2.41758 -0.00001 0.00007 -0.00010 -0.00003 2.41754 A5 2.41682 -0.00001 0.00001 -0.00017 -0.00016 2.41666 A6 2.41628 -0.00002 -0.00007 -0.00026 -0.00033 2.41595 A7 1.46113 0.00000 -0.00015 0.00011 -0.00004 1.46109 A8 1.46211 0.00002 -0.00004 0.00023 0.00019 1.46230 A9 2.08986 0.00000 0.00006 0.00000 0.00006 2.08992 A10 2.08910 0.00000 0.00003 -0.00003 0.00001 2.08910 A11 1.76826 0.00002 0.00016 0.00019 0.00036 1.76861 A12 1.57237 0.00001 0.00014 0.00016 0.00030 1.57267 A13 1.76855 0.00002 0.00017 0.00021 0.00038 1.76892 A14 2.08905 0.00000 0.00003 -0.00003 0.00000 2.08905 A15 2.08840 0.00000 0.00001 -0.00005 -0.00004 2.08837 A16 1.76873 0.00002 0.00017 0.00020 0.00037 1.76910 A17 1.57255 0.00001 0.00014 0.00016 0.00029 1.57284 A18 1.76849 0.00002 0.00017 0.00021 0.00038 1.76887 A19 2.08673 -0.00001 -0.00013 -0.00021 -0.00034 2.08638 A20 2.08753 -0.00001 -0.00011 -0.00018 -0.00028 2.08725 A21 1.56920 -0.00001 -0.00014 -0.00016 -0.00030 1.56890 A22 1.76777 0.00000 0.00008 0.00009 0.00017 1.76794 A23 1.76794 0.00000 0.00007 0.00009 0.00017 1.76810 A24 2.10185 -0.00003 -0.00018 -0.00033 -0.00051 2.10134 A25 2.10127 -0.00002 -0.00018 -0.00033 -0.00052 2.10075 A26 1.77880 -0.00001 -0.00005 -0.00010 -0.00015 1.77865 A27 1.77980 0.00000 0.00005 0.00001 0.00005 1.77986 A28 1.57042 0.00000 0.00000 0.00000 0.00000 1.57041 A29 2.10219 -0.00003 -0.00019 -0.00033 -0.00052 2.10167 A30 2.10246 -0.00002 -0.00014 -0.00028 -0.00042 2.10203 A31 1.77875 -0.00001 -0.00006 -0.00011 -0.00016 1.77859 A32 1.78007 0.00000 0.00004 0.00001 0.00005 1.78012 A33 1.57118 0.00000 0.00000 0.00000 0.00000 1.57118 A34 2.10100 -0.00003 -0.00019 -0.00035 -0.00054 2.10046 A35 2.10212 -0.00002 -0.00014 -0.00029 -0.00043 2.10170 A36 1.77846 -0.00001 -0.00005 -0.00010 -0.00015 1.77831 A37 1.57040 0.00000 0.00000 0.00000 0.00000 1.57040 A38 1.77998 0.00000 0.00005 0.00001 0.00006 1.78005 A39 2.10150 -0.00003 -0.00019 -0.00035 -0.00055 2.10095 A40 2.10163 -0.00002 -0.00017 -0.00032 -0.00049 2.10114 A41 1.77912 -0.00001 -0.00005 -0.00010 -0.00015 1.77896 A42 1.57119 0.00000 0.00000 0.00000 0.00001 1.57120 A43 1.78031 0.00000 0.00005 0.00001 0.00006 1.78037 A44 2.08826 -0.00001 -0.00009 -0.00016 -0.00025 2.08801 A45 2.08718 -0.00001 -0.00010 -0.00018 -0.00028 2.08690 A46 1.56907 -0.00001 -0.00014 -0.00015 -0.00029 1.56878 A47 1.76794 0.00000 0.00007 0.00009 0.00016 1.76810 A48 1.76757 0.00000 0.00006 0.00008 0.00015 1.76771 A49 2.10615 -0.00001 -0.00002 -0.00001 -0.00003 2.10612 A50 2.10665 -0.00001 0.00001 0.00002 0.00003 2.10668 A51 2.07039 0.00002 0.00001 -0.00001 0.00000 2.07038 A52 2.13780 -0.00004 0.00009 -0.00008 0.00001 2.13781 A53 2.02979 -0.00001 0.00046 -0.00029 0.00017 2.02996 A54 2.11560 0.00004 -0.00055 0.00037 -0.00018 2.11542 A55 2.13780 -0.00004 0.00010 -0.00009 0.00001 2.13781 A56 2.02980 -0.00001 0.00045 -0.00028 0.00017 2.02997 A57 2.11558 0.00004 -0.00055 0.00037 -0.00018 2.11540 A58 2.07266 0.00004 -0.00012 0.00017 0.00005 2.07271 A59 2.09339 -0.00004 0.00008 -0.00017 -0.00009 2.09330 A60 2.11713 0.00000 0.00004 0.00000 0.00004 2.11717 A61 2.07265 0.00004 -0.00013 0.00018 0.00005 2.07270 A62 2.09339 -0.00004 0.00007 -0.00017 -0.00010 2.09330 A63 2.11714 0.00000 0.00006 -0.00001 0.00005 2.11718 A64 2.07507 -0.00003 0.00005 -0.00017 -0.00012 2.07495 A65 2.10406 0.00001 -0.00004 0.00009 0.00005 2.10411 A66 2.10406 0.00001 -0.00001 0.00008 0.00006 2.10413 D1 -0.60122 0.00001 0.00000 0.00012 0.00013 -0.60110 D2 0.60446 0.00000 0.00018 0.00008 0.00026 0.60472 D3 2.53868 0.00000 -0.00013 -0.00002 -0.00015 2.53853 D4 -2.53882 0.00000 0.00005 -0.00007 -0.00002 -2.53884 D5 0.60240 -0.00001 0.00005 -0.00006 -0.00001 0.60239 D6 -0.60372 0.00000 -0.00014 -0.00003 -0.00017 -0.60389 D7 -2.53935 -0.00001 0.00003 -0.00008 -0.00005 -2.53940 D8 2.53771 0.00000 -0.00016 -0.00006 -0.00021 2.53750 D9 -0.60303 0.00001 -0.00007 0.00004 -0.00003 -0.60306 D10 0.60261 0.00000 0.00012 0.00000 0.00012 0.60273 D11 2.54026 0.00001 0.00006 0.00018 0.00024 2.54050 D12 -2.53729 0.00001 0.00025 0.00015 0.00040 -2.53690 D13 0.60215 -0.00001 0.00002 -0.00010 -0.00008 0.60207 D14 -0.60371 0.00000 -0.00015 -0.00004 -0.00019 -0.60390 D15 -2.53929 -0.00001 0.00003 -0.00007 -0.00004 -2.53933 D16 2.53804 0.00000 -0.00013 -0.00002 -0.00015 2.53789 D17 2.35298 0.00000 -0.00011 -0.00010 -0.00021 2.35276 D18 -0.78800 0.00000 -0.00011 -0.00010 -0.00021 -0.78822 D19 0.78093 0.00000 -0.00020 -0.00020 -0.00039 0.78054 D20 -2.36005 0.00000 -0.00020 -0.00020 -0.00040 -2.36045 D21 -0.79115 0.00000 -0.00031 -0.00032 -0.00063 -0.79177 D22 2.35106 0.00000 -0.00031 -0.00032 -0.00063 2.35043 D23 -2.36090 0.00000 -0.00023 -0.00023 -0.00045 -2.36135 D24 0.78131 0.00000 -0.00023 -0.00023 -0.00046 0.78085 D25 -0.59090 -0.00002 -0.00022 -0.00018 -0.00040 -0.59131 D26 0.59230 0.00002 0.00026 0.00024 0.00050 0.59281 D27 0.59031 0.00002 0.00022 0.00017 0.00039 0.59070 D28 -0.59233 -0.00002 -0.00026 -0.00023 -0.00049 -0.59281 D29 0.59213 0.00001 0.00021 0.00018 0.00039 0.59252 D30 -0.58962 -0.00001 -0.00016 -0.00011 -0.00027 -0.58990 D31 0.59015 0.00001 0.00017 0.00012 0.00029 0.59044 D32 -0.59211 -0.00001 -0.00020 -0.00018 -0.00038 -0.59249 D33 -1.04992 0.00001 0.00007 0.00003 0.00010 -1.04983 D34 -0.00132 -0.00001 -0.00011 -0.00011 -0.00022 -0.00154 D35 -0.00106 0.00000 -0.00005 -0.00005 -0.00010 -0.00116 D36 1.04754 -0.00001 -0.00022 -0.00019 -0.00041 1.04713 D37 1.56187 0.00000 0.00013 -0.00010 0.00003 1.56191 D38 0.43844 0.00001 0.00018 0.00010 0.00028 0.43872 D39 0.44554 -0.00002 -0.00007 -0.00023 -0.00030 0.44524 D40 -0.67789 0.00000 -0.00002 -0.00003 -0.00005 -0.67794 D41 -1.56335 0.00000 -0.00018 0.00004 -0.00014 -1.56349 D42 -0.43898 -0.00001 -0.00022 -0.00015 -0.00036 -0.43934 D43 -0.44603 0.00001 0.00006 0.00022 0.00028 -0.44576 D44 0.67833 0.00000 0.00002 0.00003 0.00005 0.67839 D45 0.00106 0.00000 0.00005 0.00005 0.00010 0.00116 D46 -1.04745 0.00001 0.00023 0.00020 0.00043 -1.04702 D47 1.04989 -0.00001 -0.00007 -0.00003 -0.00011 1.04979 D48 0.00138 0.00001 0.00011 0.00012 0.00023 0.00161 D49 1.05004 -0.00001 -0.00006 -0.00002 -0.00008 1.04996 D50 0.00141 0.00001 0.00011 0.00012 0.00023 0.00164 D51 0.00106 0.00000 0.00005 0.00005 0.00010 0.00116 D52 -1.04757 0.00001 0.00022 0.00019 0.00041 -1.04715 D53 -1.56212 0.00000 -0.00017 0.00006 -0.00011 -1.56223 D54 -0.43703 -0.00001 -0.00017 -0.00008 -0.00026 -0.43728 D55 -0.44652 0.00001 0.00000 0.00017 0.00017 -0.44634 D56 0.67857 0.00000 0.00000 0.00003 0.00003 0.67860 D57 1.56369 0.00000 0.00020 -0.00001 0.00019 1.56388 D58 0.43887 0.00001 0.00020 0.00012 0.00032 0.43918 D59 0.44684 -0.00001 -0.00001 -0.00017 -0.00018 0.44665 D60 -0.67799 0.00000 -0.00002 -0.00004 -0.00006 -0.67805 D61 -0.00106 0.00000 -0.00005 -0.00005 -0.00010 -0.00116 D62 1.04745 -0.00001 -0.00022 -0.00019 -0.00040 1.04704 D63 -1.05014 0.00001 0.00008 0.00003 0.00011 -1.05003 D64 -0.00164 -0.00001 -0.00009 -0.00011 -0.00019 -0.00183 D65 -1.56421 0.00000 -0.00021 0.00001 -0.00020 -1.56442 D66 -0.43866 0.00000 -0.00016 -0.00008 -0.00024 -0.43890 D67 -0.44977 0.00000 -0.00021 -0.00008 -0.00028 -0.45006 D68 0.67578 -0.00001 -0.00016 -0.00016 -0.00032 0.67546 D69 1.56233 -0.00001 0.00015 -0.00008 0.00007 1.56240 D70 0.43659 0.00000 0.00011 0.00002 0.00013 0.43672 D71 0.44953 0.00000 0.00019 0.00005 0.00023 0.44976 D72 -0.67621 0.00001 0.00015 0.00015 0.00030 -0.67591 D73 -0.00035 0.00000 0.00001 0.00000 0.00001 -0.00034 D74 1.05268 -0.00001 -0.00019 -0.00018 -0.00037 1.05231 D75 -1.05312 0.00001 0.00019 0.00017 0.00036 -1.05276 D76 -0.00010 0.00000 -0.00001 -0.00001 -0.00001 -0.00011 D77 -1.05260 0.00001 0.00021 0.00019 0.00040 -1.05220 D78 0.00019 0.00000 0.00002 0.00001 0.00003 0.00021 D79 0.00010 0.00000 0.00001 0.00001 0.00001 0.00011 D80 1.05288 -0.00001 -0.00018 -0.00017 -0.00036 1.05252 D81 1.05273 -0.00001 -0.00020 -0.00018 -0.00038 1.05236 D82 0.00028 0.00000 0.00001 0.00001 0.00001 0.00029 D83 0.00010 0.00000 0.00001 0.00001 0.00001 0.00011 D84 -1.05236 0.00001 0.00021 0.00019 0.00040 -1.05196 D85 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D86 1.05281 -0.00001 -0.00018 -0.00017 -0.00035 1.05246 D87 -1.05319 0.00001 0.00018 0.00017 0.00035 -1.05284 D88 -0.00010 0.00000 -0.00001 -0.00001 -0.00001 -0.00011 D89 -1.56190 0.00001 -0.00016 0.00008 -0.00008 -1.56198 D90 -0.44850 0.00000 -0.00017 -0.00002 -0.00020 -0.44870 D91 -0.43770 0.00000 -0.00014 -0.00005 -0.00019 -0.43789 D92 0.67570 -0.00001 -0.00016 -0.00015 -0.00031 0.67538 D93 1.56397 0.00000 0.00018 -0.00003 0.00015 1.56413 D94 0.44921 0.00000 0.00017 0.00003 0.00020 0.44941 D95 0.43876 0.00000 0.00015 0.00008 0.00023 0.43899 D96 -0.67600 0.00001 0.00013 0.00014 0.00027 -0.67573 D97 -3.14103 0.00000 -0.00004 0.00006 0.00002 -3.14101 D98 0.00057 0.00000 0.00004 -0.00009 -0.00005 0.00052 D99 -0.00004 0.00000 -0.00004 0.00006 0.00002 -0.00002 D100 3.14156 0.00000 0.00004 -0.00009 -0.00005 3.14151 D101 3.14100 0.00000 0.00000 0.00002 0.00002 3.14103 D102 -0.00061 0.00000 0.00001 0.00000 0.00000 -0.00060 D103 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 0.00007 0.00000 0.00011 -0.00023 -0.00012 -0.00005 D106 3.14159 0.00000 0.00002 -0.00008 -0.00006 3.14153 D107 -3.14153 0.00000 0.00002 -0.00007 -0.00005 -3.14158 D108 -0.00001 0.00000 -0.00007 0.00008 0.00001 0.00000 D109 -0.00001 0.00000 -0.00003 0.00007 0.00004 0.00002 D110 -3.14159 0.00000 0.00002 0.00000 0.00002 -3.14157 D111 -3.14159 0.00000 -0.00003 0.00009 0.00006 -3.14153 D112 0.00002 0.00000 0.00002 0.00002 0.00004 0.00006 D113 -0.00007 0.00000 -0.00013 0.00031 0.00018 0.00011 D114 -3.14152 0.00000 0.00008 -0.00009 -0.00001 -3.14153 D115 -3.14159 0.00000 -0.00004 0.00016 0.00011 -3.14148 D116 0.00014 0.00000 0.00017 -0.00024 -0.00007 0.00007 D117 0.00004 0.00000 0.00010 -0.00024 -0.00014 -0.00009 D118 3.14150 0.00000 -0.00012 0.00016 0.00005 3.14154 D119 -3.14156 0.00000 0.00005 -0.00016 -0.00012 3.14150 D120 -0.00011 0.00000 -0.00017 0.00024 0.00007 -0.00004 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002880 0.001800 NO RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-9.815315D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 14:52:16 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.001255 -0.000950 0.200701 2 47 0 0.001196 0.001362 7.121713 3 47 0 1.996262 -0.000556 4.893484 4 47 0 -1.997427 0.000094 4.892195 5 47 0 -0.001079 -2.000857 4.890849 6 47 0 1.400495 -1.400831 2.436954 7 47 0 -1.400735 -1.399789 2.435728 8 47 0 -1.400756 1.401163 2.436522 9 47 0 1.400469 1.400066 2.437445 10 47 0 -0.000422 2.000648 4.891551 11 7 0 0.000003 -0.000116 -2.282536 12 6 0 -1.168095 -0.005457 -2.976136 13 6 0 1.168422 0.004974 -2.975608 14 6 0 -1.211923 -0.005887 -4.381550 15 1 0 -2.079337 -0.009495 -2.384569 16 6 0 1.212903 0.004955 -4.381001 17 1 0 2.079400 0.009151 -2.383638 18 6 0 0.000653 -0.000516 -5.097075 19 1 0 -2.169158 -0.010313 -4.893769 20 1 0 2.170380 0.009118 -4.892772 21 1 0 0.000890 -0.000637 -6.183786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.921012 0.000000 3 Ag 5.100223 2.990869 0.000000 4 Ag 5.098511 2.994202 3.993689 0.000000 5 Ag 5.098736 2.997606 2.826762 2.826519 0.000000 6 Ag 2.987540 5.086369 2.889680 4.420031 2.888952 7 Ag 2.985069 5.087936 4.420182 2.889627 2.889280 8 Ag 2.987209 5.086838 4.420544 2.889523 4.422280 9 Ag 2.988427 5.084949 2.889435 4.419436 4.421516 10 Ag 5.100046 2.995124 2.826937 2.826702 4.001505 11 N 2.483238 9.404249 7.448511 7.447583 7.447175 12 C 3.384351 10.165325 8.481986 7.911918 8.199573 13 C 3.384836 10.164562 7.912518 8.480857 8.201965 14 C 4.739491 11.567055 9.814211 9.306954 9.561560 15 H 3.316945 9.731297 8.341502 7.277232 7.824091 16 C 4.739854 11.566360 9.307511 9.813175 9.563694 17 H 3.317836 9.729886 7.277603 8.340164 7.828581 18 C 5.297777 12.218788 10.187920 10.187141 10.186265 19 H 5.536563 12.209930 10.636783 9.787477 10.217710 20 H 5.537108 12.208737 9.787809 10.635613 10.221275 21 H 6.384488 13.305499 11.255551 11.254804 11.253818 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.801230 0.000000 8 Ag 3.962093 2.800952 0.000000 9 Ag 2.800897 3.960547 2.801225 0.000000 10 Ag 4.422406 4.422094 2.889201 2.888915 0.000000 11 N 5.118297 5.116949 5.118127 5.118597 7.447858 12 C 6.151932 5.593438 5.597283 6.154663 8.202952 13 C 5.596961 6.152761 6.151517 5.594754 8.200067 14 C 7.433881 6.960883 6.964306 7.436396 9.564744 15 H 6.106729 5.062478 5.068861 6.111280 7.829719 16 C 6.963903 7.434528 7.433655 6.962236 9.562174 17 H 5.068241 6.109233 6.105991 5.063441 7.824327 18 C 7.789867 7.788772 7.789977 7.790386 10.187115 19 H 8.271365 7.499510 7.504391 8.275151 10.222518 20 H 7.503703 8.273136 8.270994 7.500639 10.218197 21 H 8.845145 8.844105 8.845302 8.845701 11.254699 11 12 13 14 15 11 N 0.000000 12 C 1.358514 0.000000 13 C 1.358520 2.336540 0.000000 14 C 2.423769 1.406097 2.764567 0.000000 15 H 2.081863 1.086430 3.301132 2.177235 0.000000 16 C 2.423780 2.764580 1.406097 2.424850 3.850298 17 H 2.081874 3.301135 1.086429 3.850284 4.158779 18 C 2.814539 2.421648 2.421640 1.407958 3.418205 19 H 3.394688 2.163208 3.849548 1.085674 2.510807 20 H 3.394694 3.849561 2.163205 3.420752 4.934726 21 H 3.901250 3.414025 3.414026 2.172325 4.331451 16 17 18 19 20 16 C 0.000000 17 H 2.177222 0.000000 18 C 1.407957 3.418191 0.000000 19 H 3.420746 4.934713 2.179337 0.000000 20 H 1.085674 2.510783 2.179346 4.339582 0.000000 21 H 2.172335 4.331447 1.086711 2.524549 2.524579 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1455488 0.0526583 0.0522064 Leave Link 202 at Sun Jul 20 14:52:28 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.0767448576 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 14:52:38 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= 6685 LenP2D= 27548. 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 14:53:05 2008, MaxMem= 1009254400 cpu: 63.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 14:53:17 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 14:53:28 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. 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= -1706.29564596536 DIIS: error= 7.10D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564596536 IErMin= 1 ErrMin= 7.10D-05 ErrMax= 7.10D-05 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=2.43D-04 OVMax= 2.21D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 E= -1706.29564641623 Delta-E= -0.000000450875 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564641623 IErMin= 2 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 2.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D+00 0.872D+00 Coeff: 0.128D+00 0.872D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=1.18D-04 DE=-4.51D-07 OVMax= 1.66D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.06D-06 CP: 1.00D+00 9.05D-01 E= -1706.29564642262 Delta-E= -0.000000006391 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29564642262 IErMin= 2 ErrMin= 1.13D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 3.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.994D-02 0.478D+00 0.532D+00 Coeff: -0.994D-02 0.478D+00 0.532D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.04D-04 DE=-6.39D-09 OVMax= 1.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.94D-07 CP: 1.00D+00 9.73D-01 5.66D-01 E= -1706.29564646114 Delta-E= -0.000000038515 Rises=F Damp=F DIIS: error= 5.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564646114 IErMin= 4 ErrMin= 5.29D-06 ErrMax= 5.29D-06 EMaxC= 1.00D-01 BMatC= 4.66D-09 BMatP= 2.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.278D+00 0.357D+00 0.377D+00 Coeff: -0.125D-01 0.278D+00 0.357D+00 0.377D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.59D-07 MaxDP=4.02D-05 DE=-3.85D-08 OVMax= 5.48D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.30D-07 CP: 1.00D+00 9.76D-01 6.03D-01 4.38D-01 E= -1706.29564646066 Delta-E= 0.000000000481 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564646114 IErMin= 5 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 4.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-02 0.137D+00 0.181D+00 0.232D+00 0.458D+00 Coeff: -0.681D-02 0.137D+00 0.181D+00 0.232D+00 0.458D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=7.19D-06 DE= 4.81D-10 OVMax= 1.59D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 9.76D-01 6.07D-01 5.66D-01 6.76D-01 E= -1706.29564646613 Delta-E= -0.000000005472 Rises=F Damp=F DIIS: error= 5.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564646613 IErMin= 6 ErrMin= 5.54D-07 ErrMax= 5.54D-07 EMaxC= 1.00D-01 BMatC= 6.95D-11 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-03 0.144D-03 0.930D-02 0.409D-01 0.342D+00 0.608D+00 Coeff: -0.939D-03 0.144D-03 0.930D-02 0.409D-01 0.342D+00 0.608D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.38D-08 MaxDP=2.84D-06 DE=-5.47D-09 OVMax= 9.41D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.15D-08 CP: 1.00D+00 9.77D-01 6.06D-01 5.44D-01 8.04D-01 CP: 8.57D-01 E= -1706.29564647149 Delta-E= -0.000000005358 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564647149 IErMin= 7 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 6.23D-12 BMatP= 6.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-04-0.111D-01-0.938D-02 0.266D-02 0.162D+00 0.351D+00 Coeff-Com: 0.506D+00 Coeff: 0.378D-04-0.111D-01-0.938D-02 0.266D-02 0.162D+00 0.351D+00 Coeff: 0.506D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=9.41D-07 DE=-5.36D-09 OVMax= 3.41D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 9.77D-01 6.08D-01 5.49D-01 8.32D-01 CP: 9.18D-01 9.88D-01 E= -1706.29564647106 Delta-E= 0.000000000429 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564647149 IErMin= 8 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 6.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.760D-02-0.866D-02-0.732D-02 0.345D-01 0.984D-01 Coeff-Com: 0.320D+00 0.571D+00 Coeff: 0.257D-03-0.760D-02-0.866D-02-0.732D-02 0.345D-01 0.984D-01 Coeff: 0.320D+00 0.571D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=4.06D-07 DE= 4.29D-10 OVMax= 2.80D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.76D-09 CP: 1.00D+00 9.77D-01 6.09D-01 5.54D-01 8.48D-01 CP: 9.67D-01 1.07D+00 1.15D+00 E= -1706.29564646819 Delta-E= 0.000000002871 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.29564647149 IErMin= 9 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 1.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-04 0.113D-03-0.500D-03-0.180D-02-0.216D-01-0.473D-01 Coeff-Com: -0.204D-01 0.185D+00 0.907D+00 Coeff: 0.511D-04 0.113D-03-0.500D-03-0.180D-02-0.216D-01-0.473D-01 Coeff: -0.204D-01 0.185D+00 0.907D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=3.79D-07 DE= 2.87D-09 OVMax= 2.43D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.87D-09 CP: 1.00D+00 9.77D-01 6.09D-01 5.55D-01 8.59D-01 CP: 9.95D-01 1.20D+00 1.43D+00 1.19D+00 E= -1706.29564647270 Delta-E= -0.000000004509 Rises=F Damp=F DIIS: error= 1.79D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29564647270 IErMin= 9 ErrMin= 1.47D-08 ErrMax= 1.79D-08 EMaxC= 1.00D-01 BMatC= 7.08D-14 BMatP= 1.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-04 0.157D-02 0.138D-02 0.150D-03-0.213D-01-0.489D-01 Coeff-Com: -0.778D-01 0.116D-01 0.632D+00 0.501D+00 Coeff: -0.134D-04 0.157D-02 0.138D-02 0.150D-03-0.213D-01-0.489D-01 Coeff: -0.778D-01 0.116D-01 0.632D+00 0.501D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=1.19D-07 DE=-4.51D-09 OVMax= 9.15D-07 SCF Done: E(RB+HF-LYP) = -1706.29564647 A.U. after 10 cycles Convg = 0.4431D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865516410315D+02 PE=-1.023164765311D+04 EE= 4.477723620744D+03 Leave Link 502 at Sun Jul 20 14:59:57 2008, MaxMem= 1009254400 cpu: 1500.0 (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= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 15:00:35 2008, MaxMem= 1009254400 cpu: 98.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 15:00:46 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 15:03:23 2008, MaxMem= 1009254400 cpu: 581.5 (Enter /share/apps//g03/l716.exe) Dipole = 1.74372482D-04-3.87392476D-04-3.78560428D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000021550 -0.000013843 0.000082853 2 47 0.000010271 0.000009224 -0.000041619 3 47 -0.000053293 -0.000002026 0.000001771 4 47 0.000044425 -0.000000871 -0.000006113 5 47 -0.000003151 -0.000055022 -0.000001888 6 47 0.000062077 -0.000044442 -0.000008968 7 47 -0.000051629 -0.000040693 -0.000014364 8 47 -0.000054470 0.000045235 -0.000010256 9 47 0.000062131 0.000050159 -0.000008485 10 47 -0.000002241 0.000047801 0.000007204 11 7 0.000010803 0.000005616 0.000074951 12 6 -0.000176826 -0.000005464 -0.000103698 13 6 0.000173367 0.000002216 -0.000103918 14 6 0.000088028 0.000004956 0.000050192 15 1 0.000028453 -0.000000068 0.000035684 16 6 -0.000086787 0.000001665 0.000051942 17 1 -0.000028119 -0.000001197 0.000035253 18 6 -0.000001893 -0.000006707 -0.000057859 19 1 -0.000024225 0.000002348 -0.000000690 20 1 0.000023579 0.000002843 -0.000002013 21 1 0.000001049 -0.000001731 0.000020022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176826 RMS 0.000050391 Leave Link 716 at Sun Jul 20 15:03:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093234 RMS 0.000016199 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 2 3 4 5 6 7 Trust test= 1.26D+00 RLast= 8.76D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.01335 0.01828 0.02058 0.02064 Eigenvalues --- 0.02108 0.02117 0.02145 0.02180 0.02209 Eigenvalues --- 0.02351 0.02467 0.02864 0.02865 0.03137 Eigenvalues --- 0.03168 0.03431 0.03760 0.03824 0.04411 Eigenvalues --- 0.04444 0.05371 0.05487 0.05491 0.05693 Eigenvalues --- 0.05695 0.05898 0.06082 0.06313 0.07541 Eigenvalues --- 0.07543 0.09312 0.09520 0.11066 0.11071 Eigenvalues --- 0.12666 0.12810 0.16000 0.16000 0.16000 Eigenvalues --- 0.16139 0.17690 0.22000 0.22812 0.24998 Eigenvalues --- 0.25350 0.33176 0.33700 0.33968 0.34241 Eigenvalues --- 0.40335 0.41022 0.44549 0.44910 0.46003 Eigenvalues --- 0.54816 0.621651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.41584657D-07. Quartic linear search produced a step of 0.32814. Iteration 1 RMS(Cart)= 0.00041418 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.64563 -0.00001 -0.00003 -0.00017 -0.00020 5.64543 R2 5.64096 -0.00002 -0.00012 -0.00031 -0.00044 5.64052 R3 5.64501 -0.00002 -0.00007 -0.00022 -0.00029 5.64472 R4 5.64731 -0.00001 0.00001 -0.00010 -0.00009 5.64722 R5 4.69264 0.00000 0.00041 -0.00122 -0.00081 4.69183 R6 5.65192 -0.00003 -0.00046 -0.00053 -0.00099 5.65093 R7 5.65822 -0.00002 -0.00034 -0.00033 -0.00068 5.65754 R8 5.66465 0.00001 -0.00003 0.00008 0.00005 5.66471 R9 5.65996 0.00000 -0.00016 -0.00010 -0.00026 5.65971 R10 5.34181 0.00001 -0.00016 0.00016 0.00001 5.34181 R11 5.46070 -0.00001 -0.00087 0.00003 -0.00084 5.45987 R12 5.46024 -0.00001 -0.00087 0.00003 -0.00083 5.45941 R13 5.34214 0.00001 -0.00017 0.00017 0.00000 5.34213 R14 5.34135 0.00001 -0.00015 0.00015 0.00000 5.34135 R15 5.46060 -0.00001 -0.00086 0.00005 -0.00081 5.45979 R16 5.46041 -0.00001 -0.00089 0.00002 -0.00088 5.45953 R17 5.34169 0.00001 -0.00016 0.00016 0.00000 5.34169 R18 5.45933 0.00000 -0.00088 0.00003 -0.00084 5.45849 R19 5.45995 0.00000 -0.00087 0.00004 -0.00083 5.45912 R20 5.29356 0.00004 0.00031 0.00055 0.00086 5.29442 R21 5.29293 0.00005 0.00030 0.00053 0.00083 5.29376 R22 5.29303 0.00005 0.00030 0.00053 0.00083 5.29386 R23 5.29355 0.00004 0.00030 0.00054 0.00085 5.29439 R24 5.45980 0.00000 -0.00085 0.00006 -0.00080 5.45900 R25 5.45926 0.00000 -0.00087 0.00004 -0.00083 5.45843 R26 2.56722 0.00009 -0.00002 0.00015 0.00013 2.56735 R27 2.56723 0.00009 -0.00002 0.00015 0.00013 2.56736 R28 2.65714 -0.00003 0.00002 -0.00008 -0.00005 2.65708 R29 2.05306 0.00000 -0.00003 0.00000 -0.00003 2.05303 R30 2.65714 -0.00003 0.00002 -0.00008 -0.00005 2.65708 R31 2.05305 0.00000 -0.00003 0.00000 -0.00003 2.05303 R32 2.66065 0.00001 0.00001 -0.00001 0.00001 2.66066 R33 2.05163 0.00002 -0.00001 0.00005 0.00003 2.05166 R34 2.66065 0.00001 0.00001 -0.00001 0.00001 2.66066 R35 2.05163 0.00002 -0.00001 0.00005 0.00003 2.05166 R36 2.05359 -0.00002 -0.00002 -0.00003 -0.00005 2.05353 A1 1.45001 0.00002 0.00012 0.00024 0.00036 1.45037 A2 2.41651 -0.00001 -0.00007 -0.00013 -0.00020 2.41632 A3 1.44969 0.00002 0.00012 0.00024 0.00036 1.45005 A4 2.41754 -0.00001 -0.00001 -0.00005 -0.00006 2.41748 A5 2.41666 -0.00001 -0.00005 -0.00011 -0.00016 2.41650 A6 2.41595 -0.00001 -0.00011 -0.00019 -0.00030 2.41565 A7 1.46109 0.00000 -0.00001 0.00007 0.00006 1.46115 A8 1.46230 0.00002 0.00006 0.00018 0.00024 1.46254 A9 2.08992 0.00001 0.00002 0.00005 0.00007 2.08999 A10 2.08910 0.00000 0.00000 0.00002 0.00002 2.08913 A11 1.76861 0.00001 0.00012 0.00010 0.00021 1.76883 A12 1.57267 0.00001 0.00010 0.00013 0.00023 1.57290 A13 1.76892 0.00001 0.00012 0.00010 0.00023 1.76915 A14 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A15 2.08837 0.00000 -0.00001 0.00000 -0.00001 2.08835 A16 1.76910 0.00001 0.00012 0.00010 0.00022 1.76932 A17 1.57284 0.00001 0.00010 0.00014 0.00023 1.57307 A18 1.76887 0.00001 0.00012 0.00011 0.00023 1.76911 A19 2.08638 -0.00001 -0.00011 -0.00014 -0.00025 2.08613 A20 2.08725 -0.00001 -0.00009 -0.00011 -0.00020 2.08705 A21 1.56890 -0.00001 -0.00010 -0.00013 -0.00023 1.56867 A22 1.76794 0.00000 0.00006 0.00001 0.00007 1.76801 A23 1.76810 0.00000 0.00005 0.00001 0.00006 1.76817 A24 2.10134 -0.00002 -0.00017 -0.00016 -0.00033 2.10101 A25 2.10075 -0.00001 -0.00017 -0.00016 -0.00033 2.10042 A26 1.77865 -0.00001 -0.00005 -0.00007 -0.00012 1.77853 A27 1.77986 0.00000 0.00002 0.00001 0.00003 1.77989 A28 1.57041 0.00000 0.00000 0.00000 0.00000 1.57041 A29 2.10167 -0.00002 -0.00017 -0.00016 -0.00033 2.10134 A30 2.10203 -0.00001 -0.00014 -0.00012 -0.00026 2.10177 A31 1.77859 -0.00001 -0.00005 -0.00008 -0.00014 1.77845 A32 1.78012 0.00000 0.00002 0.00001 0.00003 1.78015 A33 1.57118 0.00000 0.00000 0.00000 0.00000 1.57118 A34 2.10046 -0.00002 -0.00018 -0.00018 -0.00036 2.10010 A35 2.10170 -0.00001 -0.00014 -0.00012 -0.00027 2.10143 A36 1.77831 -0.00001 -0.00005 -0.00008 -0.00013 1.77818 A37 1.57040 0.00000 0.00000 0.00000 0.00000 1.57040 A38 1.78005 0.00000 0.00002 0.00002 0.00004 1.78009 A39 2.10095 -0.00002 -0.00018 -0.00018 -0.00036 2.10059 A40 2.10114 -0.00001 -0.00016 -0.00016 -0.00032 2.10082 A41 1.77896 -0.00001 -0.00005 -0.00008 -0.00013 1.77884 A42 1.57120 0.00000 0.00000 0.00000 0.00000 1.57120 A43 1.78037 0.00000 0.00002 0.00002 0.00004 1.78041 A44 2.08801 -0.00001 -0.00008 -0.00009 -0.00017 2.08784 A45 2.08690 -0.00001 -0.00009 -0.00011 -0.00021 2.08669 A46 1.56878 -0.00001 -0.00010 -0.00013 -0.00023 1.56855 A47 1.76810 0.00000 0.00005 0.00000 0.00006 1.76816 A48 1.76771 0.00000 0.00005 0.00000 0.00005 1.76776 A49 2.10612 -0.00001 -0.00001 -0.00004 -0.00004 2.10608 A50 2.10668 0.00000 0.00001 -0.00001 0.00000 2.10668 A51 2.07038 0.00001 0.00000 0.00005 0.00005 2.07043 A52 2.13781 -0.00004 0.00000 -0.00009 -0.00009 2.13772 A53 2.02996 -0.00003 0.00006 -0.00020 -0.00014 2.02982 A54 2.11542 0.00007 -0.00006 0.00029 0.00023 2.11565 A55 2.13781 -0.00004 0.00000 -0.00009 -0.00009 2.13772 A56 2.02997 -0.00003 0.00006 -0.00019 -0.00014 2.02984 A57 2.11540 0.00006 -0.00006 0.00029 0.00023 2.11563 A58 2.07271 0.00003 0.00002 0.00008 0.00010 2.07281 A59 2.09330 -0.00003 -0.00003 -0.00009 -0.00012 2.09319 A60 2.11717 -0.00001 0.00001 0.00000 0.00002 2.11719 A61 2.07270 0.00003 0.00002 0.00008 0.00010 2.07280 A62 2.09330 -0.00003 -0.00003 -0.00008 -0.00011 2.09318 A63 2.11718 -0.00001 0.00002 0.00000 0.00001 2.11720 A64 2.07495 0.00000 -0.00004 -0.00003 -0.00006 2.07489 A65 2.10411 0.00000 0.00002 0.00002 0.00004 2.10414 A66 2.10413 0.00000 0.00002 0.00001 0.00003 2.10415 D1 -0.60110 0.00001 0.00004 0.00014 0.00018 -0.60092 D2 0.60472 0.00000 0.00008 0.00004 0.00012 0.60484 D3 2.53853 0.00001 -0.00005 0.00001 -0.00004 2.53848 D4 -2.53884 0.00000 -0.00001 -0.00009 -0.00010 -2.53894 D5 0.60239 -0.00001 0.00000 -0.00009 -0.00009 0.60230 D6 -0.60389 0.00000 -0.00006 0.00000 -0.00006 -0.60395 D7 -2.53940 -0.00001 -0.00002 -0.00011 -0.00012 -2.53952 D8 2.53750 0.00000 -0.00007 -0.00002 -0.00009 2.53741 D9 -0.60306 0.00001 -0.00001 0.00006 0.00005 -0.60301 D10 0.60273 0.00000 0.00004 -0.00003 0.00001 0.60274 D11 2.54050 0.00001 0.00008 0.00019 0.00027 2.54077 D12 -2.53690 0.00000 0.00013 0.00010 0.00023 -2.53666 D13 0.60207 -0.00001 -0.00003 -0.00011 -0.00014 0.60193 D14 -0.60390 0.00000 -0.00006 -0.00001 -0.00007 -0.60397 D15 -2.53933 -0.00001 -0.00001 -0.00009 -0.00011 -2.53943 D16 2.53789 0.00000 -0.00005 0.00001 -0.00004 2.53785 D17 2.35276 0.00000 -0.00007 0.00005 -0.00002 2.35274 D18 -0.78822 0.00000 -0.00007 0.00002 -0.00005 -0.78826 D19 0.78054 0.00000 -0.00013 -0.00004 -0.00017 0.78037 D20 -2.36045 0.00000 -0.00013 -0.00006 -0.00019 -2.36064 D21 -0.79177 0.00000 -0.00021 -0.00015 -0.00035 -0.79213 D22 2.35043 0.00000 -0.00021 -0.00017 -0.00038 2.35005 D23 -2.36135 0.00000 -0.00015 -0.00007 -0.00022 -2.36157 D24 0.78085 0.00000 -0.00015 -0.00009 -0.00024 0.78061 D25 -0.59131 -0.00001 -0.00013 -0.00005 -0.00018 -0.59149 D26 0.59281 0.00001 0.00017 0.00011 0.00027 0.59308 D27 0.59070 0.00001 0.00013 0.00004 0.00016 0.59087 D28 -0.59281 -0.00001 -0.00016 -0.00010 -0.00026 -0.59307 D29 0.59252 0.00000 0.00013 0.00006 0.00018 0.59270 D30 -0.58990 0.00000 -0.00009 0.00002 -0.00007 -0.58996 D31 0.59044 0.00000 0.00010 -0.00001 0.00008 0.59052 D32 -0.59249 0.00000 -0.00013 -0.00006 -0.00019 -0.59268 D33 -1.04983 0.00000 0.00003 -0.00005 -0.00002 -1.04984 D34 -0.00154 -0.00001 -0.00007 -0.00009 -0.00016 -0.00170 D35 -0.00116 0.00000 -0.00003 -0.00004 -0.00008 -0.00124 D36 1.04713 0.00000 -0.00013 -0.00009 -0.00022 1.04691 D37 1.56191 -0.00001 0.00001 -0.00013 -0.00012 1.56178 D38 0.43872 0.00001 0.00009 0.00002 0.00011 0.43883 D39 0.44524 -0.00002 -0.00010 -0.00021 -0.00031 0.44493 D40 -0.67794 0.00000 -0.00002 -0.00006 -0.00008 -0.67802 D41 -1.56349 0.00000 -0.00005 0.00007 0.00003 -1.56346 D42 -0.43934 -0.00001 -0.00012 -0.00006 -0.00018 -0.43953 D43 -0.44576 0.00001 0.00009 0.00020 0.00029 -0.44547 D44 0.67839 0.00000 0.00002 0.00006 0.00008 0.67846 D45 0.00116 0.00000 0.00003 0.00004 0.00008 0.00124 D46 -1.04702 0.00000 0.00014 0.00010 0.00024 -1.04678 D47 1.04979 0.00000 -0.00004 0.00005 0.00001 1.04980 D48 0.00161 0.00001 0.00007 0.00010 0.00017 0.00179 D49 1.04996 0.00000 -0.00003 0.00006 0.00003 1.04999 D50 0.00164 0.00001 0.00008 0.00010 0.00018 0.00182 D51 0.00116 0.00000 0.00003 0.00004 0.00008 0.00124 D52 -1.04715 0.00000 0.00014 0.00009 0.00023 -1.04693 D53 -1.56223 0.00000 -0.00004 0.00011 0.00007 -1.56216 D54 -0.43728 0.00000 -0.00008 0.00001 -0.00008 -0.43736 D55 -0.44634 0.00001 0.00006 0.00017 0.00022 -0.44612 D56 0.67860 0.00000 0.00001 0.00006 0.00007 0.67867 D57 1.56388 0.00000 0.00006 -0.00006 0.00000 1.56389 D58 0.43918 0.00001 0.00010 0.00003 0.00014 0.43932 D59 0.44665 -0.00001 -0.00006 -0.00016 -0.00022 0.44643 D60 -0.67805 0.00000 -0.00002 -0.00007 -0.00009 -0.67813 D61 -0.00116 0.00000 -0.00003 -0.00004 -0.00008 -0.00124 D62 1.04704 0.00000 -0.00013 -0.00009 -0.00022 1.04682 D63 -1.05003 0.00000 0.00004 -0.00005 -0.00001 -1.05004 D64 -0.00183 -0.00001 -0.00006 -0.00010 -0.00016 -0.00199 D65 -1.56442 0.00001 -0.00007 0.00005 -0.00002 -1.56444 D66 -0.43890 0.00000 -0.00008 0.00000 -0.00008 -0.43897 D67 -0.45006 0.00000 -0.00009 -0.00005 -0.00014 -0.45020 D68 0.67546 -0.00001 -0.00011 -0.00010 -0.00020 0.67526 D69 1.56240 -0.00001 0.00002 -0.00012 -0.00010 1.56230 D70 0.43672 0.00000 0.00004 -0.00006 -0.00002 0.43670 D71 0.44976 0.00000 0.00008 0.00003 0.00010 0.44986 D72 -0.67591 0.00001 0.00010 0.00009 0.00018 -0.67573 D73 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00033 D74 1.05231 -0.00001 -0.00012 -0.00005 -0.00017 1.05214 D75 -1.05276 0.00001 0.00012 0.00005 0.00016 -1.05259 D76 -0.00011 0.00000 0.00000 0.00000 -0.00001 -0.00012 D77 -1.05220 0.00000 0.00013 0.00006 0.00019 -1.05201 D78 0.00021 0.00000 0.00001 0.00001 0.00002 0.00023 D79 0.00011 0.00000 0.00000 0.00000 0.00001 0.00012 D80 1.05252 0.00000 -0.00012 -0.00005 -0.00017 1.05235 D81 1.05236 0.00000 -0.00012 -0.00005 -0.00018 1.05218 D82 0.00029 0.00000 0.00000 0.00001 0.00001 0.00030 D83 0.00011 0.00000 0.00000 0.00000 0.00001 0.00012 D84 -1.05196 0.00000 0.00013 0.00006 0.00019 -1.05177 D85 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D86 1.05246 -0.00001 -0.00012 -0.00004 -0.00016 1.05230 D87 -1.05284 0.00001 0.00011 0.00004 0.00015 -1.05269 D88 -0.00011 0.00000 0.00000 0.00000 -0.00001 -0.00012 D89 -1.56198 0.00001 -0.00002 0.00012 0.00010 -1.56188 D90 -0.44870 0.00000 -0.00006 -0.00001 -0.00007 -0.44877 D91 -0.43789 0.00000 -0.00006 0.00003 -0.00003 -0.43792 D92 0.67538 -0.00001 -0.00010 -0.00010 -0.00020 0.67518 D93 1.56413 -0.00001 0.00005 -0.00006 -0.00001 1.56412 D94 0.44941 0.00000 0.00006 0.00002 0.00008 0.44949 D95 0.43899 0.00000 0.00008 0.00001 0.00008 0.43908 D96 -0.67573 0.00001 0.00009 0.00009 0.00018 -0.67555 D97 -3.14101 0.00000 0.00001 -0.00005 -0.00004 -3.14105 D98 0.00052 0.00000 -0.00002 0.00003 0.00001 0.00053 D99 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00003 D100 3.14151 0.00000 -0.00002 0.00005 0.00004 3.14155 D101 3.14103 0.00000 0.00001 -0.00001 0.00000 3.14103 D102 -0.00060 0.00000 0.00000 0.00002 0.00002 -0.00058 D103 0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00001 D104 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D105 -0.00005 0.00000 -0.00004 0.00014 0.00010 0.00005 D106 3.14153 0.00000 -0.00002 0.00008 0.00006 3.14159 D107 -3.14158 0.00000 -0.00002 0.00006 0.00005 -3.14153 D108 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D109 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D110 -3.14157 0.00000 0.00001 -0.00003 -0.00002 3.14159 D111 -3.14153 0.00000 0.00002 -0.00007 -0.00005 -3.14158 D112 0.00006 0.00000 0.00001 -0.00005 -0.00004 0.00002 D113 0.00011 0.00000 0.00006 -0.00021 -0.00015 -0.00004 D114 -3.14153 0.00000 0.00000 -0.00004 -0.00004 -3.14157 D115 -3.14148 0.00000 0.00004 -0.00015 -0.00011 -3.14158 D116 0.00007 0.00000 -0.00002 0.00003 0.00000 0.00007 D117 -0.00009 0.00000 -0.00005 0.00016 0.00012 0.00002 D118 3.14154 0.00000 0.00002 -0.00001 0.00001 3.14155 D119 3.14150 0.00000 -0.00004 0.00015 0.00011 -3.14157 D120 -0.00004 0.00000 0.00002 -0.00003 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002406 0.001800 NO RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-2.547130D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 15:03:48 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.001428 -0.001112 0.200811 2 47 0 0.001364 0.001527 7.120440 3 47 0 1.996048 -0.000713 4.892573 4 47 0 -1.997180 0.000276 4.891333 5 47 0 -0.001235 -2.001077 4.889886 6 47 0 1.400589 -1.401211 2.436618 7 47 0 -1.401097 -1.399943 2.435414 8 47 0 -1.400894 1.401449 2.436170 9 47 0 1.400778 1.400126 2.437050 10 47 0 -0.000234 2.000890 4.890528 11 7 0 -0.000042 -0.000186 -2.281997 12 6 0 -1.168193 -0.005630 -2.975640 13 6 0 1.168471 0.005087 -2.975038 14 6 0 -1.211884 -0.005968 -4.381029 15 1 0 -2.079345 -0.009777 -2.383960 16 6 0 1.212899 0.005128 -4.380405 17 1 0 2.079324 0.009345 -2.382902 18 6 0 0.000693 -0.000517 -5.096557 19 1 0 -2.169145 -0.010425 -4.893240 20 1 0 2.170430 0.009458 -4.892112 21 1 0 0.000968 -0.000602 -6.183241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.919630 0.000000 3 Ag 5.099270 2.990344 0.000000 4 Ag 5.097453 2.993843 3.993229 0.000000 5 Ag 5.097773 2.997633 2.826766 2.826520 0.000000 6 Ag 2.987434 5.085636 2.889236 4.419800 2.888507 7 Ag 2.984837 5.087286 4.419963 2.889198 2.888841 8 Ag 2.987057 5.086107 4.420316 2.889060 4.422323 9 Ag 2.988380 5.084149 2.888995 4.419186 4.421563 10 Ag 5.099163 2.994989 2.826935 2.826703 4.001967 11 N 2.482808 9.402437 7.447069 7.446155 7.445768 12 C 3.383962 10.163598 8.480638 7.910532 8.198176 13 C 3.384482 10.162718 7.911020 8.479456 8.200606 14 C 4.739038 11.565285 9.812776 9.305559 9.560125 15 H 3.316452 9.729496 8.340075 7.275764 7.822573 16 C 4.739427 11.564483 9.305992 9.811715 9.562284 17 H 3.317410 9.727871 7.275959 8.338613 7.827130 18 C 5.297368 12.216997 10.186470 10.185747 10.184856 19 H 5.536102 12.208183 10.635369 9.786089 10.216265 20 H 5.536690 12.206814 9.786245 10.634136 10.219876 21 H 6.384052 13.303680 11.254066 11.253390 11.252379 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.801686 0.000000 8 Ag 3.962727 2.801392 0.000000 9 Ag 2.801337 3.961173 2.801672 0.000000 10 Ag 4.422474 4.422179 2.888780 2.888478 0.000000 11 N 5.117613 5.116272 5.117428 5.117868 7.446437 12 C 6.151326 5.592661 5.596580 6.154102 8.201637 13 C 5.596211 6.152217 6.150824 5.593818 8.198551 14 C 7.433171 6.960091 6.963530 7.435678 9.563334 15 H 6.106062 5.061516 5.068087 6.110746 7.828388 16 C 6.963104 7.433881 7.432854 6.961251 9.560594 17 H 5.067358 6.108649 6.105188 5.062276 7.822634 18 C 7.789119 7.788068 7.789219 7.789562 10.185652 19 H 8.270676 7.498655 7.503589 8.274488 10.221139 20 H 7.502861 8.272536 8.270170 7.499529 10.216537 21 H 8.844354 8.843367 8.844502 8.844825 11.253192 11 12 13 14 15 11 N 0.000000 12 C 1.358582 0.000000 13 C 1.358586 2.336688 0.000000 14 C 2.423743 1.406069 2.764601 0.000000 15 H 2.081823 1.086416 3.301197 2.177335 0.000000 16 C 2.423752 2.764612 1.406069 2.424809 3.850310 17 H 2.081835 3.301201 1.086415 3.850298 4.158713 18 C 2.814561 2.421696 2.421689 1.407961 3.418308 19 H 3.394657 2.163127 3.849599 1.085692 2.510886 20 H 3.394664 3.849610 2.163126 3.420744 4.934753 21 H 3.901244 3.414040 3.414038 2.172327 4.331549 16 17 18 19 20 16 C 0.000000 17 H 2.177321 0.000000 18 C 1.407960 3.418293 0.000000 19 H 3.420740 4.934741 2.179365 0.000000 20 H 1.085692 2.510864 2.179370 4.339620 0.000000 21 H 2.172332 4.331540 1.086683 2.524597 2.524615 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1455263 0.0526718 0.0522217 Leave Link 202 at Sun Jul 20 15:03:59 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 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745048237 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 15:04:10 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= 6685 LenP2D= 27548. 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 15:04:37 2008, MaxMem= 1009254400 cpu: 63.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 15:04:48 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 15:05:01 2008, MaxMem= 1009254400 cpu: 6.7 (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. 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= -1706.29564670830 DIIS: error= 1.56D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564670830 IErMin= 1 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 5.67D-08 BMatP= 5.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=1.15D-04 OVMax= 1.72D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.48D-06 CP: 1.00D+00 E= -1706.29564680846 Delta-E= -0.000000100165 Rises=F Damp=F DIIS: error= 6.60D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29564680846 IErMin= 2 ErrMin= 6.60D-06 ErrMax= 6.60D-06 EMaxC= 1.00D-01 BMatC= 8.04D-09 BMatP= 5.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D+00 0.861D+00 Coeff: 0.139D+00 0.861D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=6.47D-05 DE=-1.00D-07 OVMax= 5.84D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 9.61D-01 E= -1706.29564679838 Delta-E= 0.000000010081 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1706.29564680846 IErMin= 2 ErrMin= 6.60D-06 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 8.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.607D+00 0.410D+00 Coeff: -0.169D-01 0.607D+00 0.410D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.23D-07 MaxDP=4.25D-05 DE= 1.01D-08 OVMax= 5.56D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.05D-07 CP: 1.00D+00 1.01D+00 4.76D-01 E= -1706.29564681435 Delta-E= -0.000000015969 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29564681435 IErMin= 4 ErrMin= 3.04D-06 ErrMax= 3.04D-06 EMaxC= 1.00D-01 BMatC= 9.54D-10 BMatP= 8.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.336D+00 0.267D+00 0.413D+00 Coeff: -0.156D-01 0.336D+00 0.267D+00 0.413D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=1.27D-05 DE=-1.60D-08 OVMax= 2.15D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 1.02D+00 5.07D-01 6.66D-01 E= -1706.29564681419 Delta-E= 0.000000000161 Rises=F Damp=F DIIS: error= 6.53D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -1706.29564681435 IErMin= 5 ErrMin= 6.53D-07 ErrMax= 6.53D-07 EMaxC= 1.00D-01 BMatC= 7.03D-11 BMatP= 9.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-02 0.126D+00 0.116D+00 0.245D+00 0.520D+00 Coeff: -0.763D-02 0.126D+00 0.116D+00 0.245D+00 0.520D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=5.86D-06 DE= 1.61D-10 OVMax= 1.10D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.02D-08 CP: 1.00D+00 1.02D+00 4.89D-01 7.75D-01 6.36D-01 E= -1706.29564681787 Delta-E= -0.000000003680 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29564681787 IErMin= 6 ErrMin= 3.28D-07 ErrMax= 3.28D-07 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 7.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-02 0.533D-02 0.186D-01 0.619D-01 0.361D+00 0.555D+00 Coeff: -0.161D-02 0.533D-02 0.186D-01 0.619D-01 0.361D+00 0.555D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.56D-08 MaxDP=1.99D-06 DE=-3.68D-09 OVMax= 7.19D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.88D-08 CP: 1.00D+00 1.02D+00 5.09D-01 7.59D-01 8.59D-01 CP: 8.93D-01 E= -1706.29564682224 Delta-E= -0.000000004375 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29564682224 IErMin= 7 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 1.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-03-0.201D-01-0.904D-02-0.292D-03 0.143D+00 0.351D+00 Coeff-Com: 0.536D+00 Coeff: 0.431D-03-0.201D-01-0.904D-02-0.292D-03 0.143D+00 0.351D+00 Coeff: 0.536D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=6.35D-07 DE=-4.37D-09 OVMax= 3.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 1.02D+00 5.09D-01 7.87D-01 8.70D-01 CP: 1.03D+00 1.04D+00 E= -1706.29564682168 Delta-E= 0.000000000561 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29564682224 IErMin= 8 ErrMin= 3.71D-08 ErrMax= 3.71D-08 EMaxC= 1.00D-01 BMatC= 2.19D-13 BMatP= 2.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.470D-03-0.859D-02-0.742D-02-0.985D-02-0.128D-01 0.275D-01 Coeff-Com: 0.199D+00 0.812D+00 Coeff: 0.470D-03-0.859D-02-0.742D-02-0.985D-02-0.128D-01 0.275D-01 Coeff: 0.199D+00 0.812D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=3.87D-07 DE= 5.61D-10 OVMax= 3.00D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.40D-09 CP: 1.00D+00 1.02D+00 5.12D-01 8.02D-01 8.97D-01 CP: 1.10D+00 1.26D+00 1.28D+00 E= -1706.29564681521 Delta-E= 0.000000006469 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.29564682224 IErMin= 9 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 6.44D-14 BMatP= 2.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-03-0.175D-03-0.174D-02-0.393D-02-0.310D-01-0.654D-01 Coeff-Com: -0.307D-01 0.396D+00 0.737D+00 Coeff: 0.139D-03-0.175D-03-0.174D-02-0.393D-02-0.310D-01-0.654D-01 Coeff: -0.307D-01 0.396D+00 0.737D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.05D-09 MaxDP=2.23D-07 DE= 6.47D-09 OVMax= 1.52D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.89D-09 CP: 1.00D+00 1.02D+00 5.11D-01 8.07D-01 9.12D-01 CP: 1.14D+00 1.37D+00 1.47D+00 1.00D+00 E= -1706.29564682222 Delta-E= -0.000000007004 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.29564682224 IErMin= 9 ErrMin= 1.12D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 3.61D-14 BMatP= 6.44D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-05 0.177D-02 0.507D-03-0.641D-03-0.180D-01-0.512D-01 Coeff-Com: -0.629D-01 0.101D+00 0.540D+00 0.489D+00 Coeff: -0.423D-05 0.177D-02 0.507D-03-0.641D-03-0.180D-01-0.512D-01 Coeff: -0.629D-01 0.101D+00 0.540D+00 0.489D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.85D-09 MaxDP=7.30D-08 DE=-7.00D-09 OVMax= 5.58D-07 SCF Done: E(RB+HF-LYP) = -1706.29564682 A.U. after 10 cycles Convg = 0.2848D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514696647D+02 PE=-1.023204255813D+04 EE= 4.477920936823D+03 Leave Link 502 at Sun Jul 20 15:11:24 2008, MaxMem= 1009254400 cpu: 1473.3 (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= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jul 20 15:12:00 2008, MaxMem= 1009254400 cpu: 98.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 15:12:11 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jul 20 15:14:49 2008, MaxMem= 1009254400 cpu: 585.7 (Enter /share/apps//g03/l716.exe) Dipole = 1.82262574D-04-3.56093408D-04-3.78582141D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000022283 -0.000014996 0.000083766 2 47 0.000011326 0.000009669 -0.000017587 3 47 -0.000039253 -0.000002428 0.000028869 4 47 0.000030283 -0.000001521 0.000020596 5 47 -0.000003485 -0.000068761 0.000024158 6 47 0.000043972 -0.000025943 -0.000036220 7 47 -0.000033185 -0.000021879 -0.000041965 8 47 -0.000036398 0.000027286 -0.000037423 9 47 0.000044469 0.000032236 -0.000034777 10 47 -0.000002992 0.000061613 0.000032780 11 7 0.000010092 0.000002901 0.000022410 12 6 -0.000073594 0.000003127 -0.000058543 13 6 0.000071080 0.000001684 -0.000059582 14 6 0.000040736 -0.000004982 0.000021782 15 1 0.000011383 -0.000000756 0.000022989 16 6 -0.000039539 -0.000003535 0.000022963 17 1 -0.000011246 0.000000428 0.000022701 18 6 -0.000001441 0.000007228 -0.000010530 19 1 -0.000011667 0.000000345 -0.000004613 20 1 0.000011167 0.000000697 -0.000005450 21 1 0.000000575 -0.000002412 0.000003676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083766 RMS 0.000031189 Leave Link 716 at Sun Jul 20 15:15:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042630 RMS 0.000009857 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 2 3 4 5 6 7 8 Trust test= 1.37D+00 RLast= 3.92D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.01334 0.01521 0.02058 0.02064 Eigenvalues --- 0.02111 0.02121 0.02145 0.02184 0.02211 Eigenvalues --- 0.02351 0.02450 0.02864 0.02865 0.03139 Eigenvalues --- 0.03199 0.03432 0.03759 0.04036 0.04411 Eigenvalues --- 0.04588 0.05393 0.05488 0.05501 0.05693 Eigenvalues --- 0.05697 0.05897 0.06085 0.06313 0.07541 Eigenvalues --- 0.07543 0.08390 0.09517 0.11068 0.11072 Eigenvalues --- 0.12654 0.12811 0.16000 0.16000 0.16000 Eigenvalues --- 0.16184 0.16609 0.22000 0.22669 0.24691 Eigenvalues --- 0.25000 0.33176 0.33705 0.33968 0.34021 Eigenvalues --- 0.40800 0.41022 0.44535 0.44660 0.46003 Eigenvalues --- 0.54816 0.593881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.82565468D-07. Quartic linear search produced a step of 0.68816. Iteration 1 RMS(Cart)= 0.00031852 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.64543 -0.00001 -0.00014 -0.00013 -0.00027 5.64517 R2 5.64052 -0.00002 -0.00030 -0.00032 -0.00062 5.63991 R3 5.64472 -0.00001 -0.00020 -0.00019 -0.00038 5.64434 R4 5.64722 -0.00001 -0.00006 -0.00003 -0.00009 5.64713 R5 4.69183 0.00002 -0.00056 0.00048 -0.00008 4.69174 R6 5.65093 -0.00002 -0.00068 -0.00047 -0.00115 5.64978 R7 5.65754 -0.00001 -0.00047 -0.00019 -0.00066 5.65689 R8 5.66471 0.00002 0.00004 0.00035 0.00039 5.66509 R9 5.65971 0.00001 -0.00018 0.00011 -0.00007 5.65964 R10 5.34181 0.00001 0.00000 0.00012 0.00012 5.34193 R11 5.45987 0.00001 -0.00058 0.00020 -0.00038 5.45949 R12 5.45941 0.00001 -0.00057 0.00020 -0.00037 5.45904 R13 5.34213 0.00001 0.00000 0.00012 0.00012 5.34226 R14 5.34135 0.00001 0.00000 0.00010 0.00010 5.34145 R15 5.45979 0.00001 -0.00056 0.00022 -0.00033 5.45946 R16 5.45953 0.00000 -0.00060 0.00018 -0.00042 5.45911 R17 5.34169 0.00001 0.00000 0.00011 0.00011 5.34181 R18 5.45849 0.00002 -0.00058 0.00019 -0.00039 5.45810 R19 5.45912 0.00002 -0.00057 0.00020 -0.00037 5.45875 R20 5.29442 0.00002 0.00059 0.00029 0.00088 5.29530 R21 5.29376 0.00003 0.00057 0.00026 0.00083 5.29459 R22 5.29386 0.00003 0.00057 0.00025 0.00082 5.29468 R23 5.29439 0.00002 0.00058 0.00028 0.00086 5.29526 R24 5.45900 0.00002 -0.00055 0.00021 -0.00033 5.45867 R25 5.45843 0.00002 -0.00057 0.00019 -0.00038 5.45806 R26 2.56735 0.00004 0.00009 0.00003 0.00012 2.56747 R27 2.56736 0.00004 0.00009 0.00003 0.00011 2.56747 R28 2.65708 -0.00001 -0.00004 -0.00001 -0.00004 2.65704 R29 2.05303 0.00000 -0.00002 0.00001 -0.00001 2.05302 R30 2.65708 -0.00001 -0.00004 -0.00001 -0.00005 2.65704 R31 2.05303 0.00000 -0.00002 0.00001 -0.00001 2.05302 R32 2.66066 0.00000 0.00000 -0.00001 -0.00001 2.66065 R33 2.05166 0.00001 0.00002 0.00001 0.00004 2.05170 R34 2.66066 0.00000 0.00000 -0.00001 0.00000 2.66065 R35 2.05166 0.00001 0.00002 0.00001 0.00004 2.05170 R36 2.05353 0.00000 -0.00004 0.00001 -0.00003 2.05351 A1 1.45037 0.00001 0.00025 0.00014 0.00039 1.45076 A2 2.41632 -0.00001 -0.00013 -0.00008 -0.00022 2.41610 A3 1.45005 0.00001 0.00025 0.00014 0.00039 1.45045 A4 2.41748 0.00000 -0.00004 0.00002 -0.00002 2.41746 A5 2.41650 -0.00001 -0.00011 -0.00006 -0.00017 2.41632 A6 2.41565 -0.00001 -0.00021 -0.00017 -0.00037 2.41528 A7 1.46115 0.00000 0.00004 -0.00001 0.00003 1.46117 A8 1.46254 0.00001 0.00016 0.00012 0.00028 1.46282 A9 2.08999 0.00001 0.00005 0.00012 0.00017 2.09016 A10 2.08913 0.00001 0.00002 0.00008 0.00009 2.08922 A11 1.76883 0.00001 0.00015 0.00007 0.00022 1.76904 A12 1.57290 0.00001 0.00016 0.00017 0.00033 1.57322 A13 1.76915 0.00001 0.00016 0.00008 0.00023 1.76939 A14 2.08907 0.00001 0.00001 0.00008 0.00009 2.08916 A15 2.08835 0.00000 -0.00001 0.00004 0.00003 2.08839 A16 1.76932 0.00001 0.00015 0.00008 0.00023 1.76955 A17 1.57307 0.00001 0.00016 0.00017 0.00033 1.57340 A18 1.76911 0.00001 0.00016 0.00008 0.00024 1.76934 A19 2.08613 -0.00001 -0.00017 -0.00013 -0.00031 2.08582 A20 2.08705 -0.00001 -0.00014 -0.00009 -0.00023 2.08682 A21 1.56867 -0.00001 -0.00016 -0.00017 -0.00033 1.56834 A22 1.76801 -0.00001 0.00005 -0.00004 0.00001 1.76802 A23 1.76817 -0.00001 0.00004 -0.00004 0.00001 1.76817 A24 2.10101 -0.00001 -0.00023 -0.00007 -0.00030 2.10071 A25 2.10042 -0.00001 -0.00023 -0.00008 -0.00031 2.10010 A26 1.77853 -0.00001 -0.00008 -0.00007 -0.00016 1.77837 A27 1.77989 0.00000 0.00002 0.00004 0.00006 1.77995 A28 1.57041 0.00000 0.00000 0.00000 -0.00001 1.57041 A29 2.10134 -0.00001 -0.00023 -0.00008 -0.00030 2.10104 A30 2.10177 0.00000 -0.00018 -0.00003 -0.00021 2.10156 A31 1.77845 -0.00001 -0.00009 -0.00009 -0.00018 1.77827 A32 1.78015 0.00000 0.00002 0.00004 0.00006 1.78020 A33 1.57118 0.00000 0.00000 0.00000 0.00000 1.57118 A34 2.10010 -0.00001 -0.00025 -0.00010 -0.00035 2.09974 A35 2.10143 0.00000 -0.00018 -0.00003 -0.00021 2.10122 A36 1.77818 -0.00001 -0.00009 -0.00008 -0.00017 1.77801 A37 1.57040 0.00000 0.00000 0.00000 0.00000 1.57040 A38 1.78009 0.00000 0.00003 0.00005 0.00008 1.78017 A39 2.10059 -0.00001 -0.00025 -0.00011 -0.00036 2.10023 A40 2.10082 -0.00001 -0.00022 -0.00007 -0.00029 2.10053 A41 1.77884 -0.00001 -0.00009 -0.00008 -0.00016 1.77867 A42 1.57120 0.00000 0.00000 0.00000 0.00000 1.57120 A43 1.78041 0.00000 0.00003 0.00005 0.00008 1.78049 A44 2.08784 -0.00001 -0.00012 -0.00006 -0.00018 2.08766 A45 2.08669 -0.00001 -0.00014 -0.00010 -0.00024 2.08645 A46 1.56855 -0.00001 -0.00016 -0.00017 -0.00033 1.56822 A47 1.76816 -0.00001 0.00004 -0.00004 0.00000 1.76815 A48 1.76776 -0.00001 0.00003 -0.00005 -0.00001 1.76775 A49 2.10608 0.00000 -0.00003 -0.00001 -0.00005 2.10603 A50 2.10668 0.00000 0.00000 0.00001 0.00001 2.10669 A51 2.07043 0.00000 0.00003 0.00000 0.00003 2.07046 A52 2.13772 -0.00001 -0.00006 -0.00001 -0.00007 2.13764 A53 2.02982 -0.00002 -0.00010 -0.00008 -0.00017 2.02965 A54 2.11565 0.00003 0.00016 0.00008 0.00024 2.11589 A55 2.13772 -0.00001 -0.00006 -0.00001 -0.00007 2.13765 A56 2.02984 -0.00002 -0.00009 -0.00007 -0.00017 2.02967 A57 2.11563 0.00003 0.00016 0.00008 0.00024 2.11587 A58 2.07281 0.00001 0.00007 0.00000 0.00007 2.07288 A59 2.09319 -0.00001 -0.00008 0.00002 -0.00006 2.09312 A60 2.11719 0.00000 0.00001 -0.00002 -0.00001 2.11718 A61 2.07280 0.00001 0.00007 0.00000 0.00007 2.07288 A62 2.09318 -0.00001 -0.00008 0.00002 -0.00006 2.09313 A63 2.11720 -0.00001 0.00001 -0.00002 -0.00001 2.11718 A64 2.07489 0.00000 -0.00004 0.00001 -0.00003 2.07485 A65 2.10414 0.00000 0.00003 0.00000 0.00002 2.10417 A66 2.10415 0.00000 0.00002 -0.00001 0.00001 2.10416 D1 -0.60092 0.00001 0.00012 0.00016 0.00028 -0.60064 D2 0.60484 0.00000 0.00009 0.00007 0.00016 0.60500 D3 2.53848 0.00000 -0.00003 -0.00002 -0.00005 2.53843 D4 -2.53894 0.00000 -0.00007 -0.00010 -0.00017 -2.53911 D5 0.60230 -0.00001 -0.00006 -0.00009 -0.00016 0.60215 D6 -0.60395 0.00000 -0.00004 -0.00002 -0.00006 -0.60401 D7 -2.53952 -0.00001 -0.00008 -0.00012 -0.00020 -2.53972 D8 2.53741 0.00000 -0.00006 -0.00005 -0.00011 2.53731 D9 -0.60301 0.00001 0.00004 0.00006 0.00010 -0.60291 D10 0.60274 0.00000 0.00001 -0.00001 -0.00001 0.60274 D11 2.54077 0.00001 0.00019 0.00024 0.00043 2.54120 D12 -2.53666 0.00000 0.00016 0.00016 0.00032 -2.53634 D13 0.60193 -0.00001 -0.00009 -0.00012 -0.00021 0.60172 D14 -0.60397 0.00000 -0.00005 -0.00003 -0.00008 -0.60405 D15 -2.53943 -0.00001 -0.00007 -0.00010 -0.00017 -2.53960 D16 2.53785 0.00000 -0.00003 -0.00001 -0.00003 2.53782 D17 2.35274 0.00000 -0.00002 -0.00001 -0.00003 2.35271 D18 -0.78826 0.00000 -0.00003 -0.00003 -0.00006 -0.78832 D19 0.78037 0.00000 -0.00012 -0.00013 -0.00025 0.78012 D20 -2.36064 0.00000 -0.00013 -0.00015 -0.00028 -2.36092 D21 -0.79213 0.00000 -0.00024 -0.00028 -0.00052 -0.79265 D22 2.35005 0.00000 -0.00026 -0.00029 -0.00055 2.34950 D23 -2.36157 0.00000 -0.00015 -0.00017 -0.00032 -2.36189 D24 0.78061 0.00000 -0.00016 -0.00018 -0.00035 0.78027 D25 -0.59149 0.00000 -0.00012 0.00000 -0.00013 -0.59161 D26 0.59308 0.00001 0.00019 0.00009 0.00027 0.59335 D27 0.59087 0.00000 0.00011 -0.00001 0.00010 0.59097 D28 -0.59307 -0.00001 -0.00018 -0.00007 -0.00025 -0.59332 D29 0.59270 0.00000 0.00013 0.00002 0.00015 0.59285 D30 -0.58996 0.00000 -0.00005 0.00008 0.00004 -0.58993 D31 0.59052 0.00000 0.00006 -0.00007 -0.00001 0.59051 D32 -0.59268 0.00000 -0.00013 -0.00003 -0.00016 -0.59284 D33 -1.04984 0.00000 -0.00001 -0.00010 -0.00011 -1.04996 D34 -0.00170 -0.00001 -0.00011 -0.00012 -0.00023 -0.00193 D35 -0.00124 0.00000 -0.00005 -0.00006 -0.00012 -0.00135 D36 1.04691 0.00000 -0.00015 -0.00008 -0.00024 1.04667 D37 1.56178 0.00000 -0.00008 -0.00012 -0.00020 1.56158 D38 0.43883 0.00000 0.00008 0.00001 0.00009 0.43892 D39 0.44493 -0.00001 -0.00021 -0.00023 -0.00045 0.44448 D40 -0.67802 -0.00001 -0.00005 -0.00010 -0.00015 -0.67818 D41 -1.56346 0.00000 0.00002 0.00004 0.00006 -1.56340 D42 -0.43953 -0.00001 -0.00013 -0.00007 -0.00020 -0.43972 D43 -0.44547 0.00001 0.00020 0.00021 0.00041 -0.44506 D44 0.67846 0.00001 0.00005 0.00010 0.00015 0.67862 D45 0.00124 0.00000 0.00005 0.00006 0.00012 0.00135 D46 -1.04678 0.00000 0.00016 0.00010 0.00026 -1.04652 D47 1.04980 0.00000 0.00001 0.00010 0.00011 1.04991 D48 0.00179 0.00001 0.00012 0.00013 0.00025 0.00204 D49 1.04999 0.00000 0.00002 0.00011 0.00013 1.05012 D50 0.00182 0.00001 0.00012 0.00014 0.00026 0.00208 D51 0.00124 0.00000 0.00005 0.00006 0.00012 0.00135 D52 -1.04693 0.00000 0.00016 0.00009 0.00024 -1.04668 D53 -1.56216 0.00000 0.00005 0.00009 0.00014 -1.56202 D54 -0.43736 0.00000 -0.00005 0.00003 -0.00003 -0.43739 D55 -0.44612 0.00001 0.00015 0.00017 0.00032 -0.44580 D56 0.67867 0.00001 0.00005 0.00011 0.00016 0.67883 D57 1.56389 0.00000 0.00000 -0.00002 -0.00002 1.56386 D58 0.43932 0.00000 0.00009 0.00003 0.00012 0.43945 D59 0.44643 -0.00001 -0.00015 -0.00016 -0.00031 0.44612 D60 -0.67813 -0.00001 -0.00006 -0.00011 -0.00017 -0.67830 D61 -0.00124 0.00000 -0.00005 -0.00006 -0.00012 -0.00135 D62 1.04682 0.00000 -0.00015 -0.00009 -0.00024 1.04657 D63 -1.05004 0.00000 -0.00001 -0.00010 -0.00011 -1.05015 D64 -0.00199 -0.00001 -0.00011 -0.00013 -0.00024 -0.00223 D65 -1.56444 0.00001 -0.00001 0.00000 -0.00001 -1.56445 D66 -0.43897 0.00000 -0.00005 0.00001 -0.00004 -0.43902 D67 -0.45020 0.00000 -0.00010 -0.00012 -0.00021 -0.45042 D68 0.67526 -0.00001 -0.00014 -0.00011 -0.00025 0.67501 D69 1.56230 -0.00001 -0.00007 -0.00010 -0.00017 1.56213 D70 0.43670 -0.00001 -0.00001 -0.00009 -0.00011 0.43660 D71 0.44986 0.00000 0.00007 0.00008 0.00016 0.45002 D72 -0.67573 0.00001 0.00013 0.00009 0.00022 -0.67551 D73 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D74 1.05214 0.00000 -0.00012 0.00000 -0.00012 1.05202 D75 -1.05259 0.00000 0.00011 0.00000 0.00011 -1.05248 D76 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00012 D77 -1.05201 0.00000 0.00013 0.00002 0.00015 -1.05186 D78 0.00023 0.00000 0.00001 0.00001 0.00002 0.00025 D79 0.00012 0.00000 0.00001 0.00000 0.00001 0.00012 D80 1.05235 0.00000 -0.00012 -0.00001 -0.00012 1.05223 D81 1.05218 0.00000 -0.00012 -0.00001 -0.00014 1.05204 D82 0.00030 0.00000 0.00001 0.00001 0.00001 0.00031 D83 0.00012 0.00000 0.00001 0.00000 0.00001 0.00012 D84 -1.05177 0.00000 0.00013 0.00002 0.00016 -1.05161 D85 -0.00027 0.00000 0.00000 0.00000 0.00001 -0.00027 D86 1.05230 0.00000 -0.00011 0.00001 -0.00010 1.05220 D87 -1.05269 0.00000 0.00011 -0.00001 0.00010 -1.05259 D88 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00012 D89 -1.56188 0.00001 0.00007 0.00011 0.00017 -1.56170 D90 -0.44877 0.00000 -0.00005 -0.00006 -0.00010 -0.44888 D91 -0.43792 0.00001 -0.00002 0.00005 0.00003 -0.43789 D92 0.67518 -0.00001 -0.00014 -0.00011 -0.00025 0.67494 D93 1.56412 -0.00001 -0.00001 -0.00002 -0.00003 1.56408 D94 0.44949 0.00000 0.00006 0.00007 0.00013 0.44961 D95 0.43908 0.00000 0.00006 0.00001 0.00006 0.43914 D96 -0.67555 0.00001 0.00012 0.00010 0.00022 -0.67533 D97 -3.14105 0.00000 -0.00003 0.00004 0.00001 -3.14104 D98 0.00053 0.00000 0.00001 -0.00004 -0.00003 0.00050 D99 -0.00003 0.00000 -0.00001 0.00005 0.00004 0.00001 D100 3.14155 0.00000 0.00003 -0.00003 -0.00001 3.14154 D101 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D102 -0.00058 0.00000 0.00001 0.00000 0.00001 -0.00057 D103 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D104 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14157 D105 0.00005 0.00000 0.00007 -0.00013 -0.00006 -0.00001 D106 3.14159 0.00000 0.00004 -0.00005 -0.00001 3.14158 D107 -3.14153 0.00000 0.00003 -0.00005 -0.00001 -3.14155 D108 0.00001 0.00000 0.00000 0.00003 0.00004 0.00004 D109 -0.00001 0.00000 -0.00002 0.00005 0.00003 0.00003 D110 3.14159 0.00000 -0.00001 0.00002 0.00000 3.14159 D111 -3.14158 0.00000 -0.00003 0.00006 0.00002 -3.14156 D112 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00001 D113 -0.00004 0.00000 -0.00011 0.00017 0.00007 0.00002 D114 -3.14157 0.00000 -0.00003 -0.00001 -0.00003 3.14158 D115 -3.14158 0.00000 -0.00008 0.00009 0.00002 -3.14157 D116 0.00007 0.00000 0.00000 -0.00009 -0.00008 -0.00001 D117 0.00002 0.00000 0.00008 -0.00014 -0.00005 -0.00003 D118 3.14155 0.00000 0.00000 0.00004 0.00005 -3.14159 D119 -3.14157 0.00000 0.00007 -0.00010 -0.00002 3.14159 D120 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001636 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-1.530052D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.9874 -DE/DX = 0.0 ! ! R2 R(1,7) 2.9848 -DE/DX = 0.0 ! ! R3 R(1,8) 2.9871 -DE/DX = 0.0 ! ! R4 R(1,9) 2.9884 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4828 -DE/DX = 0.0 ! ! R6 R(2,3) 2.9903 -DE/DX = 0.0 ! ! R7 R(2,4) 2.9938 -DE/DX = 0.0 ! ! R8 R(2,5) 2.9976 -DE/DX = 0.0 ! ! R9 R(2,10) 2.995 -DE/DX = 0.0 ! ! R10 R(3,5) 2.8268 -DE/DX = 0.0 ! ! R11 R(3,6) 2.8892 -DE/DX = 0.0 ! ! R12 R(3,9) 2.889 -DE/DX = 0.0 ! ! R13 R(3,10) 2.8269 -DE/DX = 0.0 ! ! R14 R(4,5) 2.8265 -DE/DX = 0.0 ! ! R15 R(4,7) 2.8892 -DE/DX = 0.0 ! ! R16 R(4,8) 2.8891 -DE/DX = 0.0 ! ! R17 R(4,10) 2.8267 -DE/DX = 0.0 ! ! R18 R(5,6) 2.8885 -DE/DX = 0.0 ! ! R19 R(5,7) 2.8888 -DE/DX = 0.0 ! ! R20 R(6,7) 2.8017 -DE/DX = 0.0 ! ! R21 R(6,9) 2.8013 -DE/DX = 0.0 ! ! R22 R(7,8) 2.8014 -DE/DX = 0.0 ! ! R23 R(8,9) 2.8017 -DE/DX = 0.0 ! ! R24 R(8,10) 2.8888 -DE/DX = 0.0 ! ! R25 R(9,10) 2.8885 -DE/DX = 0.0 ! ! R26 R(11,12) 1.3586 -DE/DX = 0.0 ! ! R27 R(11,13) 1.3586 -DE/DX = 0.0 ! ! R28 R(12,14) 1.4061 -DE/DX = 0.0 ! ! R29 R(12,15) 1.0864 -DE/DX = 0.0 ! ! R30 R(13,16) 1.4061 -DE/DX = 0.0 ! ! R31 R(13,17) 1.0864 -DE/DX = 0.0 ! ! R32 R(14,18) 1.408 -DE/DX = 0.0 ! ! R33 R(14,19) 1.0857 -DE/DX = 0.0 ! ! R34 R(16,18) 1.408 -DE/DX = 0.0 ! ! R35 R(16,20) 1.0857 -DE/DX = 0.0 ! ! R36 R(18,21) 1.0867 -DE/DX = 0.0 ! ! A1 A(6,1,8) 83.1002 -DE/DX = 0.0 ! ! A2 A(6,1,11) 138.4447 -DE/DX = 0.0 ! ! A3 A(7,1,9) 83.0819 -DE/DX = 0.0 ! ! A4 A(7,1,11) 138.5114 -DE/DX = 0.0 ! ! A5 A(8,1,11) 138.455 -DE/DX = 0.0 ! ! A6 A(9,1,11) 138.4066 -DE/DX = 0.0 ! ! A7 A(3,2,4) 83.7175 -DE/DX = 0.0 ! ! A8 A(5,2,10) 83.7974 -DE/DX = 0.0 ! ! A9 A(2,3,6) 119.7478 -DE/DX = 0.0 ! ! A10 A(2,3,9) 119.6981 -DE/DX = 0.0 ! ! A11 A(5,3,9) 101.3463 -DE/DX = 0.0 ! ! A12 A(5,3,10) 90.1204 -DE/DX = 0.0 ! ! A13 A(6,3,10) 101.365 -DE/DX = 0.0 ! ! A14 A(2,4,7) 119.6949 -DE/DX = 0.0 ! ! A15 A(2,4,8) 119.6538 -DE/DX = 0.0 ! ! A16 A(5,4,8) 101.3747 -DE/DX = 0.0 ! ! A17 A(5,4,10) 90.1301 -DE/DX = 0.0 ! ! A18 A(7,4,10) 101.3623 -DE/DX = 0.0 ! ! A19 A(2,5,6) 119.5264 -DE/DX = 0.0 ! ! A20 A(2,5,7) 119.5791 -DE/DX = 0.0 ! ! A21 A(3,5,4) 89.8783 -DE/DX = 0.0 ! ! A22 A(3,5,7) 101.2994 -DE/DX = 0.0 ! ! A23 A(4,5,6) 101.3085 -DE/DX = 0.0 ! ! A24 A(1,6,3) 120.379 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.3449 -DE/DX = 0.0 ! ! A26 A(3,6,7) 101.9022 -DE/DX = 0.0 ! ! A27 A(5,6,9) 101.9803 -DE/DX = 0.0 ! ! A28 A(7,6,9) 89.9779 -DE/DX = 0.0 ! ! A29 A(1,7,4) 120.3979 -DE/DX = 0.0 ! ! A30 A(1,7,5) 120.4225 -DE/DX = 0.0 ! ! A31 A(4,7,6) 101.8979 -DE/DX = 0.0 ! ! A32 A(5,7,8) 101.9949 -DE/DX = 0.0 ! ! A33 A(6,7,8) 90.0218 -DE/DX = 0.0 ! ! A34 A(1,8,4) 120.3266 -DE/DX = 0.0 ! ! A35 A(1,8,10) 120.4031 -DE/DX = 0.0 ! ! A36 A(4,8,9) 101.8821 -DE/DX = 0.0 ! ! A37 A(7,8,9) 89.9771 -DE/DX = 0.0 ! ! A38 A(7,8,10) 101.9918 -DE/DX = 0.0 ! ! A39 A(1,9,3) 120.3548 -DE/DX = 0.0 ! ! A40 A(1,9,10) 120.3681 -DE/DX = 0.0 ! ! A41 A(3,9,8) 101.9199 -DE/DX = 0.0 ! ! A42 A(6,9,8) 90.0232 -DE/DX = 0.0 ! ! A43 A(6,9,10) 102.0101 -DE/DX = 0.0 ! ! A44 A(2,10,8) 119.6245 -DE/DX = 0.0 ! ! A45 A(2,10,9) 119.5587 -DE/DX = 0.0 ! ! A46 A(3,10,4) 89.8712 -DE/DX = 0.0 ! ! A47 A(3,10,8) 101.308 -DE/DX = 0.0 ! ! A48 A(4,10,9) 101.2853 -DE/DX = 0.0 ! ! A49 A(1,11,12) 120.6693 -DE/DX = 0.0 ! ! A50 A(1,11,13) 120.7039 -DE/DX = 0.0 ! ! A51 A(12,11,13) 118.6268 -DE/DX = 0.0 ! ! A52 A(11,12,14) 122.4821 -DE/DX = 0.0 ! ! A53 A(11,12,15) 116.3002 -DE/DX = 0.0 ! ! A54 A(14,12,15) 121.2177 -DE/DX = 0.0 ! ! A55 A(11,13,16) 122.4825 -DE/DX = 0.0 ! ! A56 A(11,13,17) 116.301 -DE/DX = 0.0 ! ! A57 A(16,13,17) 121.2165 -DE/DX = 0.0 ! ! A58 A(12,14,18) 118.7634 -DE/DX = 0.0 ! ! A59 A(12,14,19) 119.9307 -DE/DX = 0.0 ! ! A60 A(18,14,19) 121.3058 -DE/DX = 0.0 ! ! A61 A(13,16,18) 118.7629 -DE/DX = 0.0 ! ! A62 A(13,16,20) 119.9306 -DE/DX = 0.0 ! ! A63 A(18,16,20) 121.3064 -DE/DX = 0.0 ! ! A64 A(14,18,16) 118.8822 -DE/DX = 0.0 ! ! A65 A(14,18,21) 120.5586 -DE/DX = 0.0 ! ! A66 A(16,18,21) 120.5592 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -34.4302 -DE/DX = 0.0 ! ! D2 D(8,1,6,5) 34.6548 -DE/DX = 0.0 ! ! D3 D(11,1,6,3) 145.4445 -DE/DX = 0.0 ! ! D4 D(11,1,6,5) -145.4705 -DE/DX = 0.0 ! ! D5 D(9,1,7,4) 34.5093 -DE/DX = 0.0 ! ! D6 D(9,1,7,5) -34.6038 -DE/DX = 0.0 ! ! D7 D(11,1,7,4) -145.5038 -DE/DX = 0.0 ! ! D8 D(11,1,7,5) 145.3831 -DE/DX = 0.0 ! ! D9 D(6,1,8,4) -34.5497 -DE/DX = 0.0 ! ! D10 D(6,1,8,10) 34.5346 -DE/DX = 0.0 ! ! D11 D(11,1,8,4) 145.5757 -DE/DX = 0.0 ! ! D12 D(11,1,8,10) -145.3401 -DE/DX = 0.0 ! ! D13 D(7,1,9,3) 34.4881 -DE/DX = 0.0 ! ! D14 D(7,1,9,10) -34.6049 -DE/DX = 0.0 ! ! D15 D(11,1,9,3) -145.4988 -DE/DX = 0.0 ! ! D16 D(11,1,9,10) 145.4081 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 134.8021 -DE/DX = 0.0 ! ! D18 D(6,1,11,13) -45.1642 -DE/DX = 0.0 ! ! D19 D(7,1,11,12) 44.7117 -DE/DX = 0.0 ! ! D20 D(7,1,11,13) -135.2546 -DE/DX = 0.0 ! ! D21 D(8,1,11,12) -45.3855 -DE/DX = 0.0 ! ! D22 D(8,1,11,13) 134.6482 -DE/DX = 0.0 ! ! D23 D(9,1,11,12) -135.3079 -DE/DX = 0.0 ! ! D24 D(9,1,11,13) 44.7258 -DE/DX = 0.0 ! ! D25 D(4,2,3,6) -33.8897 -DE/DX = 0.0 ! ! D26 D(4,2,3,9) 33.981 -DE/DX = 0.0 ! ! D27 D(3,2,4,7) 33.8541 -DE/DX = 0.0 ! ! D28 D(3,2,4,8) -33.9804 -DE/DX = 0.0 ! ! D29 D(10,2,5,6) 33.9593 -DE/DX = 0.0 ! ! D30 D(10,2,5,7) -33.8025 -DE/DX = 0.0 ! ! D31 D(5,2,10,8) 33.8343 -DE/DX = 0.0 ! ! D32 D(5,2,10,9) -33.958 -DE/DX = 0.0 ! ! D33 D(9,3,5,4) -60.1516 -DE/DX = 0.0 ! ! D34 D(9,3,5,7) -0.0974 -DE/DX = 0.0 ! ! D35 D(10,3,5,4) -0.0708 -DE/DX = 0.0 ! ! D36 D(10,3,5,7) 59.9834 -DE/DX = 0.0 ! ! D37 D(2,3,6,1) 89.4837 -DE/DX = 0.0 ! ! D38 D(2,3,6,7) 25.1433 -DE/DX = 0.0 ! ! D39 D(10,3,6,1) 25.4925 -DE/DX = 0.0 ! ! D40 D(10,3,6,7) -38.8479 -DE/DX = 0.0 ! ! D41 D(2,3,9,1) -89.5798 -DE/DX = 0.0 ! ! D42 D(2,3,9,8) -25.183 -DE/DX = 0.0 ! ! D43 D(5,3,9,1) -25.5236 -DE/DX = 0.0 ! ! D44 D(5,3,9,8) 38.8732 -DE/DX = 0.0 ! ! D45 D(5,3,10,4) 0.0708 -DE/DX = 0.0 ! ! D46 D(5,3,10,8) -59.9761 -DE/DX = 0.0 ! ! D47 D(6,3,10,4) 60.1492 -DE/DX = 0.0 ! ! D48 D(6,3,10,8) 0.1023 -DE/DX = 0.0 ! ! D49 D(8,4,5,3) 60.1598 -DE/DX = 0.0 ! ! D50 D(8,4,5,6) 0.1044 -DE/DX = 0.0 ! ! D51 D(10,4,5,3) 0.0708 -DE/DX = 0.0 ! ! D52 D(10,4,5,6) -59.9846 -DE/DX = 0.0 ! ! D53 D(2,4,7,1) -89.505 -DE/DX = 0.0 ! ! D54 D(2,4,7,6) -25.059 -DE/DX = 0.0 ! ! D55 D(10,4,7,1) -25.5608 -DE/DX = 0.0 ! ! D56 D(10,4,7,6) 38.8852 -DE/DX = 0.0 ! ! D57 D(2,4,8,1) 89.6041 -DE/DX = 0.0 ! ! D58 D(2,4,8,9) 25.1713 -DE/DX = 0.0 ! ! D59 D(5,4,8,1) 25.5787 -DE/DX = 0.0 ! ! D60 D(5,4,8,9) -38.8541 -DE/DX = 0.0 ! ! D61 D(5,4,10,3) -0.0708 -DE/DX = 0.0 ! ! D62 D(5,4,10,9) 59.9782 -DE/DX = 0.0 ! ! D63 D(7,4,10,3) -60.163 -DE/DX = 0.0 ! ! D64 D(7,4,10,9) -0.114 -DE/DX = 0.0 ! ! D65 D(2,5,6,1) -89.6357 -DE/DX = 0.0 ! ! D66 D(2,5,6,9) -25.1514 -DE/DX = 0.0 ! ! D67 D(4,5,6,1) -25.7946 -DE/DX = 0.0 ! ! D68 D(4,5,6,9) 38.6897 -DE/DX = 0.0 ! ! D69 D(2,5,7,1) 89.513 -DE/DX = 0.0 ! ! D70 D(2,5,7,8) 25.0214 -DE/DX = 0.0 ! ! D71 D(3,5,7,1) 25.7753 -DE/DX = 0.0 ! ! D72 D(3,5,7,8) -38.7163 -DE/DX = 0.0 ! ! D73 D(3,6,7,4) -0.0192 -DE/DX = 0.0 ! ! D74 D(3,6,7,8) 60.2835 -DE/DX = 0.0 ! ! D75 D(9,6,7,4) -60.3092 -DE/DX = 0.0 ! ! D76 D(9,6,7,8) -0.0066 -DE/DX = 0.0 ! ! D77 D(5,6,9,8) -60.2755 -DE/DX = 0.0 ! ! D78 D(5,6,9,10) 0.0131 -DE/DX = 0.0 ! ! D79 D(7,6,9,8) 0.0066 -DE/DX = 0.0 ! ! D80 D(7,6,9,10) 60.2953 -DE/DX = 0.0 ! ! D81 D(5,7,8,9) 60.2854 -DE/DX = 0.0 ! ! D82 D(5,7,8,10) 0.0169 -DE/DX = 0.0 ! ! D83 D(6,7,8,9) 0.0066 -DE/DX = 0.0 ! ! D84 D(6,7,8,10) -60.2619 -DE/DX = 0.0 ! ! D85 D(4,8,9,3) -0.0156 -DE/DX = 0.0 ! ! D86 D(4,8,9,6) 60.2922 -DE/DX = 0.0 ! ! D87 D(7,8,9,3) -60.3144 -DE/DX = 0.0 ! ! D88 D(7,8,9,6) -0.0066 -DE/DX = 0.0 ! ! D89 D(1,8,10,2) -89.489 -DE/DX = 0.0 ! ! D90 D(1,8,10,3) -25.7127 -DE/DX = 0.0 ! ! D91 D(7,8,10,2) -25.0912 -DE/DX = 0.0 ! ! D92 D(7,8,10,3) 38.6851 -DE/DX = 0.0 ! ! D93 D(1,9,10,2) 89.6172 -DE/DX = 0.0 ! ! D94 D(1,9,10,4) 25.7538 -DE/DX = 0.0 ! ! D95 D(6,9,10,2) 25.1573 -DE/DX = 0.0 ! ! D96 D(6,9,10,4) -38.7061 -DE/DX = 0.0 ! ! D97 D(1,11,12,14) -179.9689 -DE/DX = 0.0 ! ! D98 D(1,11,12,15) 0.0305 -DE/DX = 0.0 ! ! D99 D(13,11,12,14) -0.0018 -DE/DX = 0.0 ! ! D100 D(13,11,12,15) 179.9976 -DE/DX = 0.0 ! ! D101 D(1,11,13,16) 179.9676 -DE/DX = 0.0 ! ! D102 D(1,11,13,17) -0.0334 -DE/DX = 0.0 ! ! D103 D(12,11,13,16) 0.0006 -DE/DX = 0.0 ! ! D104 D(12,11,13,17) 179.9996 -DE/DX = 0.0 ! ! D105 D(11,12,14,18) 0.0028 -DE/DX = 0.0 ! ! D106 D(11,12,14,19) 179.9999 -DE/DX = 0.0 ! ! D107 D(15,12,14,18) -179.9966 -DE/DX = 0.0 ! ! D108 D(15,12,14,19) 0.0005 -DE/DX = 0.0 ! ! D109 D(11,13,16,18) -0.0004 -DE/DX = 0.0 ! ! D110 D(11,13,16,20) 179.9998 -DE/DX = 0.0 ! ! D111 D(17,13,16,18) -179.9994 -DE/DX = 0.0 ! ! D112 D(17,13,16,20) 0.0009 -DE/DX = 0.0 ! ! D113 D(12,14,18,16) -0.0025 -DE/DX = 0.0 ! ! D114 D(12,14,18,21) 180.0012 -DE/DX = 0.0 ! ! D115 D(19,14,18,16) -179.9995 -DE/DX = 0.0 ! ! D116 D(19,14,18,21) 0.0042 -DE/DX = 0.0 ! ! D117 D(13,16,18,14) 0.0014 -DE/DX = 0.0 ! ! D118 D(13,16,18,21) -180.0024 -DE/DX = 0.0 ! ! D119 D(20,16,18,14) 180.0011 -DE/DX = 0.0 ! ! D120 D(20,16,18,21) -0.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.225 Angstoms. Leave Link 103 at Sun Jul 20 15:15:12 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.001428 -0.001112 0.200811 2 47 0 0.001364 0.001527 7.120440 3 47 0 1.996048 -0.000713 4.892573 4 47 0 -1.997180 0.000276 4.891333 5 47 0 -0.001235 -2.001077 4.889886 6 47 0 1.400589 -1.401211 2.436618 7 47 0 -1.401097 -1.399943 2.435414 8 47 0 -1.400894 1.401449 2.436170 9 47 0 1.400778 1.400126 2.437050 10 47 0 -0.000234 2.000890 4.890528 11 7 0 -0.000042 -0.000186 -2.281997 12 6 0 -1.168193 -0.005630 -2.975640 13 6 0 1.168471 0.005087 -2.975038 14 6 0 -1.211884 -0.005968 -4.381029 15 1 0 -2.079345 -0.009777 -2.383960 16 6 0 1.212899 0.005128 -4.380405 17 1 0 2.079324 0.009345 -2.382902 18 6 0 0.000693 -0.000517 -5.096557 19 1 0 -2.169145 -0.010425 -4.893240 20 1 0 2.170430 0.009458 -4.892112 21 1 0 0.000968 -0.000602 -6.183241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.919630 0.000000 3 Ag 5.099270 2.990344 0.000000 4 Ag 5.097453 2.993843 3.993229 0.000000 5 Ag 5.097773 2.997633 2.826766 2.826520 0.000000 6 Ag 2.987434 5.085636 2.889236 4.419800 2.888507 7 Ag 2.984837 5.087286 4.419963 2.889198 2.888841 8 Ag 2.987057 5.086107 4.420316 2.889060 4.422323 9 Ag 2.988380 5.084149 2.888995 4.419186 4.421563 10 Ag 5.099163 2.994989 2.826935 2.826703 4.001967 11 N 2.482808 9.402437 7.447069 7.446155 7.445768 12 C 3.383962 10.163598 8.480638 7.910532 8.198176 13 C 3.384482 10.162718 7.911020 8.479456 8.200606 14 C 4.739038 11.565285 9.812776 9.305559 9.560125 15 H 3.316452 9.729496 8.340075 7.275764 7.822573 16 C 4.739427 11.564483 9.305992 9.811715 9.562284 17 H 3.317410 9.727871 7.275959 8.338613 7.827130 18 C 5.297368 12.216997 10.186470 10.185747 10.184856 19 H 5.536102 12.208183 10.635369 9.786089 10.216265 20 H 5.536690 12.206814 9.786245 10.634136 10.219876 21 H 6.384052 13.303680 11.254066 11.253390 11.252379 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.801686 0.000000 8 Ag 3.962727 2.801392 0.000000 9 Ag 2.801337 3.961173 2.801672 0.000000 10 Ag 4.422474 4.422179 2.888780 2.888478 0.000000 11 N 5.117613 5.116272 5.117428 5.117868 7.446437 12 C 6.151326 5.592661 5.596580 6.154102 8.201637 13 C 5.596211 6.152217 6.150824 5.593818 8.198551 14 C 7.433171 6.960091 6.963530 7.435678 9.563334 15 H 6.106062 5.061516 5.068087 6.110746 7.828388 16 C 6.963104 7.433881 7.432854 6.961251 9.560594 17 H 5.067358 6.108649 6.105188 5.062276 7.822634 18 C 7.789119 7.788068 7.789219 7.789562 10.185652 19 H 8.270676 7.498655 7.503589 8.274488 10.221139 20 H 7.502861 8.272536 8.270170 7.499529 10.216537 21 H 8.844354 8.843367 8.844502 8.844825 11.253192 11 12 13 14 15 11 N 0.000000 12 C 1.358582 0.000000 13 C 1.358586 2.336688 0.000000 14 C 2.423743 1.406069 2.764601 0.000000 15 H 2.081823 1.086416 3.301197 2.177335 0.000000 16 C 2.423752 2.764612 1.406069 2.424809 3.850310 17 H 2.081835 3.301201 1.086415 3.850298 4.158713 18 C 2.814561 2.421696 2.421689 1.407961 3.418308 19 H 3.394657 2.163127 3.849599 1.085692 2.510886 20 H 3.394664 3.849610 2.163126 3.420744 4.934753 21 H 3.901244 3.414040 3.414038 2.172327 4.331549 16 17 18 19 20 16 C 0.000000 17 H 2.177321 0.000000 18 C 1.407960 3.418293 0.000000 19 H 3.420740 4.934741 2.179365 0.000000 20 H 1.085692 2.510864 2.179370 4.339620 0.000000 21 H 2.172332 4.331540 1.086683 2.524597 2.524615 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1455263 0.0526718 0.0522217 Leave Link 202 at Sun Jul 20 15:15:24 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 -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21671 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Molecular Orbital Coefficients 112 113 114 115 116 O O O O O EIGENVALUES -- -0.27573 -0.21900 -0.19404 -0.19386 -0.13404 1 1 Ag 1S 0.00073 0.00036 0.00000 0.00000 0.00748 2 2S -0.17974 -0.21783 -0.00004 -0.00002 0.31650 3 3S -0.07815 -0.02846 0.00012 0.00010 0.06733 4 4PX 0.00003 -0.00003 0.02490 0.00117 0.00013 5 4PY 0.00002 -0.00002 -0.00113 0.02412 0.00010 6 4PZ -0.03226 0.04763 0.00002 0.00001 -0.03188 7 5PX -0.00004 0.00004 -0.04961 -0.00233 -0.00020 8 5PY -0.00003 0.00003 0.00221 -0.04728 -0.00015 9 5PZ 0.05162 -0.06712 -0.00002 -0.00001 0.03350 10 6PX -0.00004 0.00002 0.00259 0.00012 -0.00025 11 6PY 0.00004 -0.00002 -0.00025 0.00556 -0.00008 12 6PZ -0.01229 0.00564 0.00005 0.00004 -0.04735 13 7D 0 0.65402 -0.07602 -0.00015 -0.00014 0.08458 14 7D+1 -0.00098 0.00000 0.09938 0.00464 0.00014 15 7D-1 -0.00071 -0.00001 -0.00474 0.10067 0.00012 16 7D+2 -0.00964 0.00460 0.00003 -0.00003 -0.00387 17 7D-2 -0.00007 0.00007 0.00003 0.00003 -0.00006 18 8D 0 0.18562 -0.02172 -0.00005 -0.00004 0.02198 19 8D+1 -0.00025 0.00001 0.03019 0.00141 0.00003 20 8D-1 -0.00018 0.00001 -0.00144 0.03072 0.00003 21 8D+2 -0.00159 0.00022 0.00001 -0.00001 0.00078 22 8D-2 -0.00001 0.00001 0.00000 0.00000 0.00000 23 2 Ag 1S -0.00027 -0.00006 0.00000 0.00000 0.01184 24 2S 0.01660 0.27969 0.00007 0.00006 0.39244 25 3S 0.01693 0.07108 -0.00006 -0.00006 0.21566 26 4PX 0.00000 -0.00002 0.02273 0.00107 -0.00010 27 4PY 0.00000 -0.00001 -0.00107 0.02290 -0.00007 28 4PZ 0.00323 0.03040 -0.00001 -0.00001 -0.00525 29 5PX 0.00001 0.00000 -0.04205 -0.00198 0.00009 30 5PY 0.00000 0.00000 0.00198 -0.04237 0.00007 31 5PZ -0.00842 -0.03135 0.00003 0.00003 0.04652 32 6PX 0.00001 0.00000 0.00155 0.00007 0.00017 33 6PY 0.00000 0.00000 -0.00002 0.00009 0.00012 34 6PZ -0.00316 0.00844 0.00004 0.00003 0.03221 35 7D 0 -0.02473 -0.01401 0.00012 0.00011 0.02624 36 7D+1 0.00007 0.00015 -0.10538 -0.00495 0.00024 37 7D-1 0.00005 0.00011 0.00496 -0.10583 0.00018 38 7D+2 -0.00055 -0.00033 -0.00005 0.00004 -0.00024 39 7D-2 -0.00001 0.00000 -0.00004 -0.00005 -0.00001 40 8D 0 -0.00624 -0.00334 0.00004 0.00004 0.00749 41 8D+1 0.00002 0.00002 -0.03201 -0.00150 0.00004 42 8D-1 0.00001 0.00001 0.00150 -0.03209 0.00004 43 8D+2 -0.00007 -0.00010 0.00000 0.00000 0.00003 44 8D-2 0.00000 0.00000 -0.00001 -0.00001 0.00000 45 3 Ag 1S -0.00008 0.00073 -0.00449 -0.00021 -0.00211 46 2S 0.01698 0.14912 -0.28672 -0.01323 -0.07786 47 3S -0.00168 -0.00874 -0.05933 -0.00275 -0.02021 48 4PX 0.00265 0.02247 0.00638 0.00033 0.01160 49 4PY 0.00000 -0.00004 -0.00231 0.04952 -0.00009 50 4PZ 0.00011 -0.03411 -0.02613 -0.00124 -0.05283 51 5PX -0.00029 -0.02430 -0.03190 -0.00154 -0.03052 52 5PY -0.00001 0.00006 0.00414 -0.08861 0.00016 53 5PZ -0.00210 0.06642 0.03835 0.00183 0.10234 54 6PX -0.00060 0.01487 -0.02359 -0.00110 -0.01150 55 6PY 0.00002 0.00001 0.00005 -0.00094 0.00011 56 6PZ 0.00762 0.00501 -0.00587 -0.00025 0.01615 57 7D 0 0.00368 0.06568 0.05483 0.00261 -0.03387 58 7D+1 -0.00095 0.09631 0.00213 0.00012 0.06105 59 7D-1 0.00000 -0.00003 0.00307 -0.06606 -0.00014 60 7D+2 0.00427 -0.02655 -0.05340 -0.00257 -0.03178 61 7D-2 -0.00010 0.00014 0.00555 -0.11846 0.00015 62 8D 0 0.00198 0.02059 0.01729 0.00082 -0.00667 63 8D+1 0.00016 0.02931 0.00124 0.00006 0.01833 64 8D-1 0.00000 -0.00001 0.00096 -0.02061 -0.00003 65 8D+2 0.00003 -0.01021 -0.01418 -0.00069 -0.01012 66 8D-2 -0.00002 0.00005 0.00175 -0.03732 0.00005 67 4 Ag 1S -0.00008 0.00074 0.00449 0.00021 -0.00216 68 2S 0.01703 0.14853 0.28711 0.01359 -0.07921 69 3S -0.00160 -0.00864 0.05961 0.00288 -0.02117 70 4PX -0.00265 -0.02244 0.00633 0.00029 -0.01156 71 4PY 0.00001 -0.00003 -0.00231 0.04954 -0.00006 72 4PZ 0.00014 -0.03412 0.02605 0.00119 -0.05255 73 5PX 0.00030 0.02432 -0.03185 -0.00147 0.03050 74 5PY -0.00001 0.00004 0.00414 -0.08867 0.00011 75 5PZ -0.00215 0.06647 -0.03816 -0.00174 0.10166 76 6PX 0.00069 -0.01481 -0.02360 -0.00112 0.01188 77 6PY -0.00004 0.00004 0.00003 -0.00097 0.00006 78 6PZ 0.00772 0.00496 0.00584 0.00025 0.01681 79 7D 0 0.00337 0.06589 -0.05469 -0.00249 -0.03401 80 7D+1 0.00101 -0.09629 0.00204 0.00005 -0.06097 81 7D-1 -0.00004 0.00000 0.00311 -0.06597 -0.00012 82 7D+2 0.00420 -0.02659 0.05337 0.00251 -0.03183 83 7D-2 0.00012 -0.00011 -0.00555 0.11854 -0.00013 84 8D 0 0.00191 0.02067 -0.01724 -0.00079 -0.00669 85 8D+1 -0.00014 -0.02930 0.00119 0.00004 -0.01829 86 8D-1 -0.00001 0.00000 0.00097 -0.02059 -0.00003 87 8D+2 0.00002 -0.01022 0.01415 0.00067 -0.01013 88 8D-2 0.00003 -0.00004 -0.00175 0.03735 -0.00004 89 5 Ag 1S -0.00014 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0.00298 -0.00415 0.02451 279 19 H 1S -0.02816 -0.02268 -0.00184 -0.00732 0.01745 280 2S -0.00560 0.00136 0.01473 -0.01347 0.02682 281 20 H 1S -0.02802 0.00593 0.00497 -0.06592 0.14078 282 2S -0.03690 0.00072 0.00910 -0.00031 0.00584 283 21 H 1S 0.01102 -0.01043 -0.01892 0.01163 -0.02811 284 2S -0.00248 -0.01613 -0.02554 0.01188 -0.01937 261 262 263 264 265 261 3S 0.25739 262 4PX -0.02840 0.58483 263 4PY -0.00013 0.00043 0.49112 264 4PZ 0.02609 -0.01332 -0.00005 0.56877 265 5PX 0.05440 0.05693 -0.00057 -0.07991 0.05209 266 5PY 0.00024 -0.00056 0.17907 -0.00039 -0.00007 267 5PZ -0.03269 -0.01913 -0.00010 0.00762 -0.00274 268 17 H 1S -0.05917 -0.02550 -0.00012 -0.04977 -0.03681 269 2S -0.05536 -0.03271 -0.00017 -0.11740 -0.02074 270 18 C 1S -0.01927 0.08256 0.00039 0.04802 -0.00559 271 2S 0.04745 -0.17001 -0.00080 -0.10200 -0.00896 272 3S 0.04357 -0.13874 -0.00065 -0.07301 -0.00015 273 4PX 0.13609 -0.31164 -0.00291 -0.20366 0.03491 274 4PY 0.00063 -0.00291 0.31866 -0.00098 -0.00033 275 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259 16 C 1S 0.00000 0.00000 0.00000 2.07858 260 2S 0.00000 0.00000 -0.00001 -0.03729 0.37445 261 3S 0.00001 0.00001 0.00005 -0.03236 0.22772 262 4PX 0.00001 0.00000 0.00002 0.00000 0.00000 263 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 264 4PZ 0.00286 0.00000 -0.00001 0.00000 0.00000 265 5PX 0.00000 -0.00016 -0.00023 0.00000 0.00000 266 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 267 5PZ 0.00038 -0.00006 -0.00057 0.00000 0.00000 268 17 H 1S -0.00006 0.00000 0.00000 0.00000 -0.00023 269 2S -0.00057 0.00000 -0.00007 0.00017 -0.00250 270 18 C 1S 0.00144 0.00000 0.00000 0.00000 -0.00066 271 2S -0.01129 0.00000 0.00008 -0.00066 0.01235 272 3S -0.01313 0.00006 0.00045 -0.00098 0.01516 273 4PX 0.00867 0.00000 0.00041 -0.00420 0.04789 274 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 275 4PZ 0.00333 0.00000 0.00034 -0.00150 0.01683 276 5PX -0.00491 0.00036 0.00223 0.00374 -0.02338 277 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 278 5PZ -0.00648 0.00015 0.00033 -0.00025 0.00664 279 19 H 1S 0.00575 -0.00001 -0.00005 0.00000 0.00000 280 2S 0.00160 0.00004 0.00200 0.00000 0.00010 281 20 H 1S 0.00014 0.00000 0.00000 -0.00230 0.03939 282 2S 0.00077 0.00000 0.00000 -0.00003 0.00285 283 21 H 1S -0.00227 0.00000 0.00000 0.00000 -0.00021 284 2S 0.00104 0.00000 -0.00007 0.00014 -0.00184 261 262 263 264 265 261 3S 0.25739 262 4PX 0.00000 0.58483 263 4PY 0.00000 0.00000 0.49112 264 4PZ 0.00000 0.00000 0.00000 0.56877 265 5PX 0.00000 0.03067 0.00000 0.00000 0.05209 266 5PY 0.00000 0.00000 0.09648 0.00000 0.00000 267 5PZ 0.00000 0.00000 0.00000 0.00411 0.00000 268 17 H 1S -0.00445 -0.00034 0.00000 -0.00151 -0.00362 269 2S -0.01369 -0.00192 0.00000 -0.01591 -0.00415 270 18 C 1S -0.00122 -0.00423 0.00000 -0.00145 0.00056 271 2S 0.01664 0.04798 0.00000 0.01701 0.00411 272 3S 0.02533 0.03650 0.00000 0.01135 0.00008 273 4PX 0.03581 0.06654 0.00001 0.04600 0.00055 274 4PY 0.00000 0.00001 0.05380 0.00000 0.00000 275 4PZ 0.01467 0.04272 0.00000 -0.00348 -0.00366 276 5PX -0.02959 0.00030 0.00000 0.01333 0.00336 277 5PY 0.00000 0.00000 0.02976 0.00000 0.00000 278 5PZ 0.00502 -0.00436 0.00000 0.00331 -0.00233 279 19 H 1S 0.00009 0.00001 0.00000 0.00000 0.00047 280 2S 0.00099 0.00088 0.00000 0.00008 0.00110 281 20 H 1S 0.03119 0.10273 0.00000 0.02989 0.02635 282 2S -0.01710 0.06510 0.00000 0.01551 0.01196 283 21 H 1S -0.00230 -0.00040 0.00000 -0.00125 0.00233 284 2S -0.00578 -0.00511 0.00000 -0.01124 0.00229 266 267 268 269 270 266 5PY 0.06705 267 5PZ 0.00000 0.03620 268 17 H 1S 0.00000 -0.00111 0.21245 269 2S 0.00000 -0.00142 0.08417 0.10154 270 18 C 1S 0.00000 0.00144 0.00000 0.00000 2.07860 271 2S 0.00000 -0.01130 0.00000 0.00008 -0.03774 272 3S 0.00000 -0.01315 0.00006 0.00045 -0.03082 273 4PX 0.00000 0.00867 0.00000 0.00041 0.00000 274 4PY 0.03069 0.00000 0.00000 0.00000 0.00000 275 4PZ 0.00000 0.00333 0.00000 0.00034 0.00000 276 5PX 0.00000 -0.00492 0.00036 0.00223 0.00000 277 5PY 0.02405 0.00000 0.00000 0.00000 0.00000 278 5PZ 0.00000 -0.00647 0.00015 0.00033 0.00000 279 19 H 1S 0.00000 0.00014 0.00000 0.00000 0.00000 280 2S 0.00000 0.00077 0.00000 0.00000 0.00013 281 20 H 1S 0.00000 0.00574 -0.00001 -0.00005 0.00000 282 2S 0.00000 0.00160 0.00004 0.00200 0.00013 283 21 H 1S 0.00000 -0.00227 0.00000 0.00000 -0.00228 284 2S 0.00000 0.00104 0.00000 -0.00007 0.00021 271 272 273 274 275 271 2S 0.37961 272 3S 0.21912 0.21882 273 4PX 0.00000 0.00000 0.56600 274 4PY 0.00000 0.00000 0.00000 0.46391 275 4PZ 0.00000 0.00000 0.00000 0.00000 0.59590 276 5PX 0.00000 0.00000 0.00312 0.00000 0.00000 277 5PY 0.00000 0.00000 0.00000 0.08438 0.00000 278 5PZ 0.00000 0.00000 0.00000 0.00000 0.04496 279 19 H 1S -0.00020 -0.00227 -0.00157 0.00000 0.00001 280 2S -0.00175 -0.00629 -0.01767 0.00000 -0.00015 281 20 H 1S -0.00020 -0.00227 -0.00157 0.00000 0.00001 282 2S -0.00175 -0.00629 -0.01767 0.00000 -0.00015 283 21 H 1S 0.03918 0.03273 0.00000 0.00000 0.13332 284 2S 0.00062 -0.00828 0.00000 0.00000 0.08165 276 277 278 279 280 276 5PX 0.04347 277 5PY 0.00000 0.05348 278 5PZ 0.00000 0.00000 0.03955 279 19 H 1S 0.00222 0.00000 0.00047 0.20957 280 2S 0.00860 0.00000 0.00034 0.08225 0.09941 281 20 H 1S 0.00222 0.00000 0.00047 0.00000 0.00000 282 2S 0.00860 0.00000 0.00034 0.00000 -0.00007 283 21 H 1S 0.00000 0.00000 0.03179 -0.00001 -0.00030 284 2S 0.00000 0.00000 0.01546 -0.00032 -0.00102 281 282 283 284 281 20 H 1S 0.20957 282 2S 0.08225 0.09942 283 21 H 1S -0.00001 -0.00030 0.21053 284 2S -0.00032 -0.00102 0.08334 0.09970 Gross orbital populations: 1 1 1 Ag 1S 1.98712 2 2S 0.75861 3 3S 0.18322 4 4PX 1.99789 5 4PY 1.99791 6 4PZ 1.99925 7 5PX 0.04622 8 5PY 0.04265 9 5PZ 0.17137 10 6PX 0.02427 11 6PY 0.00240 12 6PZ 0.01484 13 7D 0 1.68403 14 7D+1 1.66616 15 7D-1 1.66618 16 7D+2 1.68482 17 7D-2 1.67561 18 8D 0 0.28692 19 8D+1 0.29622 20 8D-1 0.29293 21 8D+2 0.30581 22 8D-2 0.29997 23 2 Ag 1S 1.98903 24 2S 0.88538 25 3S 0.34938 26 4PX 1.99788 27 4PY 1.99788 28 4PZ 1.99815 29 5PX 0.03510 30 5PY 0.03544 31 5PZ 0.08251 32 6PX -0.00540 33 6PY -0.00427 34 6PZ 0.01830 35 7D 0 1.68103 36 7D+1 1.66432 37 7D-1 1.66470 38 7D+2 1.67480 39 7D-2 1.68473 40 8D 0 0.30431 41 8D+1 0.29572 42 8D-1 0.29576 43 8D+2 0.29932 44 8D-2 0.30558 45 3 Ag 1S 1.98774 46 2S 0.67362 47 3S 0.10112 48 4PX 1.99804 49 4PY 1.99805 50 4PZ 1.99842 51 5PX 0.06769 52 5PY 0.10794 53 5PZ 0.17277 54 6PX -0.00266 55 6PY -0.00376 56 6PZ 0.00195 57 7D 0 1.67453 58 7D+1 1.68799 59 7D-1 1.67346 60 7D+2 1.68781 61 7D-2 1.67605 62 8D 0 0.29321 63 8D+1 0.29435 64 8D-1 0.29526 65 8D+2 0.29870 66 8D-2 0.29182 67 4 Ag 1S 1.98775 68 2S 0.67418 69 3S 0.10184 70 4PX 1.99804 71 4PY 1.99805 72 4PZ 1.99842 73 5PX 0.06765 74 5PY 0.10797 75 5PZ 0.17178 76 6PX -0.00253 77 6PY -0.00376 78 6PZ 0.00235 79 7D 0 1.67456 80 7D+1 1.68802 81 7D-1 1.67344 82 7D+2 1.68781 83 7D-2 1.67603 84 8D 0 0.29323 85 8D+1 0.29437 86 8D-1 0.29529 87 8D+2 0.29871 88 8D-2 0.29183 89 5 Ag 1S 1.98775 90 2S 0.67615 91 3S 0.10607 92 4PX 1.99804 93 4PY 1.99804 94 4PZ 1.99842 95 5PX 0.10689 96 5PY 0.06809 97 5PZ 0.17198 98 6PX -0.00336 99 6PY -0.00352 100 6PZ -0.00196 101 7D 0 1.67444 102 7D+1 1.67340 103 7D-1 1.68802 104 7D+2 1.68782 105 7D-2 1.67586 106 8D 0 0.29328 107 8D+1 0.29524 108 8D-1 0.29438 109 8D+2 0.29873 110 8D-2 0.29183 111 6 Ag 1S 1.98733 112 2S 0.67854 113 3S 0.08329 114 4PX 1.99804 115 4PY 1.99804 116 4PZ 1.99849 117 5PX 0.09120 118 5PY 0.09110 119 5PZ 0.18647 120 6PX -0.00401 121 6PY -0.00287 122 6PZ 0.00370 123 7D 0 1.67290 124 7D+1 1.67967 125 7D-1 1.67970 126 7D+2 1.67546 127 7D-2 1.68800 128 8D 0 0.29365 129 8D+1 0.29475 130 8D-1 0.29465 131 8D+2 0.29152 132 8D-2 0.29820 133 7 Ag 1S 1.98733 134 2S 0.67824 135 3S 0.08220 136 4PX 1.99804 137 4PY 1.99804 138 4PZ 1.99849 139 5PX 0.09112 140 5PY 0.09115 141 5PZ 0.18719 142 6PX -0.00409 143 6PY -0.00284 144 6PZ 0.00364 145 7D 0 1.67288 146 7D+1 1.67965 147 7D-1 1.67970 148 7D+2 1.67546 149 7D-2 1.68799 150 8D 0 0.29363 151 8D+1 0.29475 152 8D-1 0.29463 153 8D+2 0.29152 154 8D-2 0.29819 155 8 Ag 1S 1.98733 156 2S 0.67846 157 3S 0.08320 158 4PX 1.99804 159 4PY 1.99804 160 4PZ 1.99849 161 5PX 0.09111 162 5PY 0.09118 163 5PZ 0.18660 164 6PX -0.00409 165 6PY -0.00281 166 6PZ 0.00349 167 7D 0 1.67290 168 7D+1 1.67964 169 7D-1 1.67973 170 7D+2 1.67546 171 7D-2 1.68800 172 8D 0 0.29364 173 8D+1 0.29477 174 8D-1 0.29462 175 8D+2 0.29152 176 8D-2 0.29820 177 9 Ag 1S 1.98733 178 2S 0.67877 179 3S 0.08307 180 4PX 1.99804 181 4PY 1.99804 182 4PZ 1.99849 183 5PX 0.09117 184 5PY 0.09120 185 5PZ 0.18603 186 6PX -0.00401 187 6PY -0.00278 188 6PZ 0.00395 189 7D 0 1.67290 190 7D+1 1.67966 191 7D-1 1.67970 192 7D+2 1.67546 193 7D-2 1.68800 194 8D 0 0.29366 195 8D+1 0.29477 196 8D-1 0.29465 197 8D+2 0.29152 198 8D-2 0.29820 199 10 Ag 1S 1.98775 200 2S 0.67571 201 3S 0.10552 202 4PX 1.99804 203 4PY 1.99804 204 4PZ 1.99842 205 5PX 0.10687 206 5PY 0.06810 207 5PZ 0.17276 208 6PX -0.00337 209 6PY -0.00360 210 6PZ -0.00228 211 7D 0 1.67441 212 7D+1 1.67341 213 7D-1 1.68800 214 7D+2 1.68783 215 7D-2 1.67588 216 8D 0 0.29326 217 8D+1 0.29523 218 8D-1 0.29437 219 8D+2 0.29872 220 8D-2 0.29182 221 11 N 1S 1.99873 222 2S 0.86886 223 3S 0.74208 224 4PX 0.95223 225 4PY 0.84470 226 4PZ 1.16231 227 5PX -0.09888 228 5PY 0.32915 229 5PZ 0.31949 230 12 C 1S 1.99813 231 2S 0.76028 232 3S 0.48522 233 4PX 0.91424 234 4PY 0.73433 235 4PZ 0.93484 236 5PX 0.11136 237 5PY 0.21005 238 5PZ 0.06364 239 13 C 1S 1.99813 240 2S 0.76028 241 3S 0.48522 242 4PX 0.91417 243 4PY 0.73435 244 4PZ 0.93489 245 5PX 0.11135 246 5PY 0.21007 247 5PZ 0.06377 248 14 C 1S 1.99818 249 2S 0.74889 250 3S 0.50646 251 4PX 0.94905 252 4PY 0.74653 253 4PZ 0.92511 254 5PX 0.08323 255 5PY 0.24821 256 5PZ -0.02682 257 15 H 1S 0.52211 258 2S 0.23249 259 16 C 1S 1.99818 260 2S 0.74889 261 3S 0.50644 262 4PX 0.94907 263 4PY 0.74653 264 4PZ 0.92509 265 5PX 0.08335 266 5PY 0.24821 267 5PZ -0.02694 268 17 H 1S 0.52212 269 2S 0.23252 270 18 C 1S 1.99817 271 2S 0.75480 272 3S 0.50175 273 4PX 0.92508 274 4PY 0.71201 275 4PZ 0.96019 276 5PX -0.06087 277 5PY 0.23087 278 5PZ 0.14444 279 19 H 1S 0.51937 280 2S 0.24205 281 20 H 1S 0.51937 282 2S 0.24206 283 21 H 1S 0.52080 284 2S 0.23631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002794 0.089887 2 Ag -0.008757 18.957048 0.086089 0.085710 0.075602 -0.005519 3 Ag -0.001491 0.086089 18.628681 0.016833 0.051500 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629525 0.051901 0.012731 5 Ag 0.002794 0.075602 0.051500 0.051901 18.628242 0.061006 6 Ag 0.089887 -0.005519 0.057888 0.012731 0.061006 18.632526 7 Ag 0.090141 -0.005416 0.012759 0.057708 0.060764 0.047971 8 Ag 0.089852 -0.005439 0.012757 0.057965 0.013086 0.017428 9 Ag 0.089864 -0.005643 0.057851 0.012715 0.013069 0.056945 10 Ag 0.002829 0.075971 0.051309 0.051602 0.018042 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090141 0.089852 0.089864 0.002829 0.055469 -0.002352 2 Ag -0.005416 -0.005439 -0.005643 0.075971 0.000022 0.000002 3 Ag 0.012759 0.012757 0.057851 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060764 0.013086 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047971 0.017428 0.056945 0.013090 -0.004412 -0.002534 7 Ag 18.632005 0.056657 0.017357 0.013108 -0.004469 0.002288 8 Ag 0.056657 18.632301 0.048192 0.060836 -0.004323 0.002214 9 Ag 0.017357 0.048192 18.632793 0.060844 -0.004522 -0.002545 10 Ag 0.013108 0.060836 0.060844 18.627702 -0.000587 0.000047 11 N -0.004469 -0.004323 -0.004522 -0.000587 6.325454 0.462009 12 C 0.002288 0.002214 -0.002545 0.000047 0.462009 5.281209 13 C -0.002557 -0.002540 0.002285 0.000048 0.462042 -0.197098 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001950 0.001924 -0.003221 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076328 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001941 0.000671 -0.003257 0.000009 7 Ag -0.002557 0.000664 -0.003246 -0.000635 0.001950 0.000011 8 Ag -0.002540 0.000681 -0.003282 -0.000621 0.001924 0.000009 9 Ag 0.002285 -0.000635 0.001951 0.000657 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028788 0.006386 -0.076328 13 C 5.281287 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089208 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089149 -0.050679 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005404 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476901 Mulliken atomic charges: 1 1 Ag -0.084407 2 Ag -0.249670 3 Ag 0.025911 4 Ag 0.024982 5 Ag 0.024428 6 Ag 0.022183 7 Ag 0.023097 8 Ag 0.022456 9 Ag 0.022187 10 Ag 0.025105 11 N -0.118685 12 C -0.212092 13 C -0.212239 14 C -0.178828 15 H 0.245400 16 C -0.178799 17 H 0.245357 18 C -0.166428 19 H 0.238580 20 H 0.238574 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084407 2 Ag -0.249670 3 Ag 0.025911 4 Ag 0.024982 5 Ag 0.024428 6 Ag 0.022183 7 Ag 0.023097 8 Ag 0.022456 9 Ag 0.022187 10 Ag 0.025105 11 N -0.118685 12 C 0.033308 13 C 0.033118 14 C 0.059753 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 16641.4907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0009 Z= -9.6226 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.3550 YY= -236.6857 ZZ= -240.7661 XY= 0.0428 XZ= -0.0416 YZ= -0.0296 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2473 YY= -2.0835 ZZ= -6.1638 XY= 0.0428 XZ= -0.0416 YZ= -0.0296 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1721 YYY= 0.0296 ZZZ= -2221.1701 XYY= 0.0508 XXY= 0.0054 XXZ= -627.8298 XZZ= -0.2638 YZZ= -0.2739 YYZ= -588.1846 XYZ= -0.1904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2406.1736 YYYY= -2207.0657 ZZZZ=-25229.1493 XXXY= -0.1469 XXXZ= -0.0486 YYYX= -0.4807 YYYZ= -0.9496 ZZZX= -2.5149 ZZZY= -2.8504 XXYY= -782.6888 XXZZ= -4263.3388 YYZZ= -4384.9684 XXYZ= -0.3066 YYXZ= -0.0169 ZZXY= 0.5878 N-N= 3.261274504824D+03 E-N=-1.023204255556D+04 KE= 7.865514696647D+02 Orbital energies and kinetic energies (alpha): 1 2 112 O -0.27573 2.69714 113 O -0.21900 0.95061 114 O -0.19404 0.88905 115 O -0.19386 0.89153 116 O -0.13404 0.70016 117 V -0.08916 0.57971 118 V -0.08869 0.59507 119 V -0.07546 0.50240 120 V -0.07513 0.50407 121 V -0.06704 1.53645 Total kinetic energy from orbitals= 7.865514696647D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 15:15:36 2008, MaxMem= 1009254400 cpu: 6.2 (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=6.91963008 B2=2.99034411 B3=2.99384327 B4=2.8265196 B5=2.88923628 B6=2.80168574 B7=2.80139183 B8=2.80133706 B9=2.8267031 B10=2.48280804 B11=1.35858222 B12=1.3585864 B13=1.40606866 B14=1.0864163 B15=1.40606871 B16=1.08641488 B17=1.40795964 B18=1.08569203 B19=1.0856922 B20=1.08668342 A1=41.86228519 A2=41.85524216 A3=61.91935782 A4=119.74777236 A5=101.90218866 A6=90.02178607 A7=60.99573926 A8=61.85655511 A9=138.51143649 A10=120.66930518 A11=120.70387377 A12=122.48208412 A13=116.30017933 A14=122.482514 A15=116.30100126 A16=118.7629302 A17=119.93074143 A18=119.93064725 A19=120.55916561 D1=-179.94856828 D2=53.38798089 D3=-33.92418437 D4=25.1433269 D5=60.28345786 D6=108.40680632 D7=-53.36879324 D8=126.81543796 D9=44.71174187 D10=-135.25462131 D11=-179.96889452 D12=0.03053398 D13=179.96762153 D14=-0.03335204 D15=-0.00037093 D16=179.99988448 D17=179.99984743 D18=179.99762141 1\1\GINC-A017\FOpt\RB3LYP\LANL2DZ\C5H5Ag10N1\VASILIY.ZNAMENSKIY\20-Jul -2008\0\\#P b3lyp/lanl2dz Opt Pop=Regular nosymm Density=Current geom= connectivity Freq=Raman\\Ag10pyr\\0,1\Ag,-0.0014283735,-0.0011115279,0 .2008106486\Ag,0.0013640511,0.0015274777,7.1204396589\Ag,1.9960482922, -0.0007130922,4.8925734954\Ag,-1.9971802955,0.000276494,4.8913330114\A g,-0.0012354511,-2.0010768296,4.8898855603\Ag,1.4005886236,-1.40121105 48,2.436617566\Ag,-1.4010965703,-1.3999428749,2.4354140636\Ag,-1.40089 40458,1.4014488448,2.4361701664\Ag,1.4007778512,1.4001259637,2.4370501 973\Ag,-0.0002340928,2.0008903127,4.8905282928\N,-0.0000424451,-0.0001 861753,-2.2819968361\C,-1.168192939,-0.0056303707,-2.9756397003\C,1.16 84705361,0.0050870445,-2.9750383929\C,-1.2118839903,-0.005967561,-4.38 10293479\H,-2.0793450884,-0.0097768564,-2.3839599309\C,1.2128993662,0. 0051279188,-4.3804050011\H,2.0793237565,0.0093451286,-2.3829019404\C,0 .0006929464,-0.0005165845,-5.0965572855\H,-2.1691446747,-0.0104253538, -4.8932395517\H,2.1704298934,0.0094580362,-4.8921120361\H,0.0009679992 ,-0.0006024822,-6.183240663\\Version=AM64L-G03RevD.02\HF=-1706.2956468 \RMSD=2.848e-09\RMSF=3.119e-05\Thermal=0.\Dipole=0.0001823,-0.0003561, -3.7858214\PG=C01 [X(C5H5Ag10N1)]\\@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Leave Link 9999 at Sun Jul 20 15:15:48 2008, MaxMem= 1009254400 cpu: 1.6 Job cpu time: 0 days 1 hours 43 minutes 33.7 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 03 at Sun Jul 20 15:15:48 2008.