Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2008 Entering Link 1 = D:\g03w\l1.exe PID= 3796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevD.01 13-Oct-2005 11-Feb-2008 ****************************************** %chk=methoxyglycol.chk %mem=1700mb ------------------------------------------------------------------- #p B3LYP/GEN PSEUDO=READ opt GFinput GFprint iop(6/7= 3) scf=(save) ------------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=110,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,36=1,38=5/2; 6/7=3,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=3,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,36=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Feb 11 18:00:31 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l101.exe) --------- Optimised --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 4.20527 0.6296 -0.00061 6 5.78758 0.08075 0.0002 8 3.30996 -0.6906 -0.00043 8 6.65409 1.40235 -0.00014 6 8.18154 0.9691 0.00073 6 1.8385 -0.44303 -0.00023 16 1.05929 1.26248 -0.00028 16 0.83576 -2.08122 0.00004 80 -1.1932 -0.61848 0.00003 6 -3.03982 1.83877 0. 6 -3.00968 0.33828 0.00001 6 -4.30112 -0.42914 0.0001 6 -5.63904 0.29672 0.00018 6 -5.67048 1.81775 0.00017 6 -4.36168 2.59315 0.00007 1 3.96429 1.2324 -0.95924 1 3.96356 1.23321 0.95732 1 5.98184 -0.54431 -0.95381 1 5.98117 -0.5434 0.95494 1 8.42054 0.35398 -0.9521 1 8.4198 0.35525 0.95456 1 8.77245 1.9664 0.0003 1 -2.06724 2.43071 -0.00006 1 -4.29742 -1.56734 0.00008 1 -6.61804 -0.29569 0.00025 1 -6.67049 2.37395 0.00023 1 -4.37388 3.73748 0.00005 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 16 16 12 12 32 32 202 12 AtmWgt= 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 31.9720718 31.9720718 201.9706000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 12 12 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 21 22 23 24 25 26 27 IAtWgt= 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 AtZEff= 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 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Mon Feb 11 18:00:32 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6748 estimate D2E/DX2 ! ! R2 R(1,3) 1.5952 estimate D2E/DX2 ! ! R3 R(1,16) 1.1578 estimate D2E/DX2 ! ! R4 R(1,17) 1.1578 estimate D2E/DX2 ! ! R5 R(2,4) 1.5803 estimate D2E/DX2 ! ! R6 R(2,18) 1.157 estimate D2E/DX2 ! ! R7 R(2,19) 1.157 estimate D2E/DX2 ! ! R8 R(3,6) 1.4921 estimate D2E/DX2 ! ! R9 R(4,5) 1.5877 estimate D2E/DX2 ! ! R10 R(5,20) 1.159 estimate D2E/DX2 ! ! R11 R(5,21) 1.159 estimate D2E/DX2 ! ! R12 R(5,22) 1.1592 estimate D2E/DX2 ! ! R13 R(6,7) 1.8751 estimate D2E/DX2 ! ! R14 R(6,8) 1.9207 estimate D2E/DX2 ! ! R15 R(8,9) 2.5013 estimate D2E/DX2 ! ! R16 R(9,11) 2.053 estimate D2E/DX2 ! ! R17 R(10,11) 1.5008 estimate D2E/DX2 ! ! R18 R(10,15) 1.522 estimate D2E/DX2 ! ! R19 R(10,23) 1.1386 estimate D2E/DX2 ! ! R20 R(11,12) 1.5022 estimate D2E/DX2 ! ! R21 R(12,13) 1.5221 estimate D2E/DX2 ! ! R22 R(12,24) 1.1382 estimate D2E/DX2 ! ! R23 R(13,14) 1.5214 estimate D2E/DX2 ! ! R24 R(13,25) 1.1443 estimate D2E/DX2 ! ! R25 R(14,15) 1.5213 estimate D2E/DX2 ! ! R26 R(14,26) 1.1443 estimate D2E/DX2 ! ! R27 R(15,27) 1.1444 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.0137 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.5727 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.5739 estimate D2E/DX2 ! ! A4 A(3,1,16) 108.3116 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.3137 estimate D2E/DX2 ! ! A6 A(16,1,17) 111.7269 estimate D2E/DX2 ! ! A7 A(1,2,4) 104.1212 estimate D2E/DX2 ! ! A8 A(1,2,18) 109.5897 estimate D2E/DX2 ! ! A9 A(1,2,19) 109.5896 estimate D2E/DX2 ! ! A10 A(4,2,18) 111.0736 estimate D2E/DX2 ! ! A11 A(4,2,19) 111.0741 estimate D2E/DX2 ! ! A12 A(18,2,19) 111.1554 estimate D2E/DX2 ! ! A13 A(1,3,6) 114.5933 estimate D2E/DX2 ! ! A14 A(2,4,5) 107.4154 estimate D2E/DX2 ! ! A15 A(4,5,20) 110.0446 estimate D2E/DX2 ! ! A16 A(4,5,21) 110.0441 estimate D2E/DX2 ! ! A17 A(4,5,22) 104.8116 estimate D2E/DX2 ! ! A18 A(20,5,21) 110.6748 estimate D2E/DX2 ! ! A19 A(20,5,22) 110.5584 estimate D2E/DX2 ! ! A20 A(21,5,22) 110.5585 estimate D2E/DX2 ! ! A21 A(3,6,7) 124.1048 estimate D2E/DX2 ! ! A22 A(3,6,8) 111.9205 estimate D2E/DX2 ! ! A23 A(7,6,8) 123.9747 estimate D2E/DX2 ! ! A24 A(6,8,9) 85.6818 estimate D2E/DX2 ! ! A25 A(8,9,11) 171.9874 estimate D2E/DX2 ! ! A26 A(11,10,15) 120.864 estimate D2E/DX2 ! ! A27 A(11,10,23) 120.1753 estimate D2E/DX2 ! ! A28 A(15,10,23) 118.9607 estimate D2E/DX2 ! ! A29 A(9,11,10) 118.9271 estimate D2E/DX2 ! ! A30 A(9,11,12) 121.5036 estimate D2E/DX2 ! ! A31 A(10,11,12) 119.5693 estimate D2E/DX2 ! ! A32 A(11,12,13) 120.7991 estimate D2E/DX2 ! ! A33 A(11,12,24) 120.5338 estimate D2E/DX2 ! ! A34 A(13,12,24) 118.6671 estimate D2E/DX2 ! ! A35 A(12,13,14) 119.6649 estimate D2E/DX2 ! ! A36 A(12,13,25) 120.3403 estimate D2E/DX2 ! ! A37 A(14,13,25) 119.9948 estimate D2E/DX2 ! ! A38 A(13,14,15) 119.4607 estimate D2E/DX2 ! ! A39 A(13,14,26) 120.2665 estimate D2E/DX2 ! ! A40 A(15,14,26) 120.2728 estimate D2E/DX2 ! ! A41 A(10,15,14) 119.6421 estimate D2E/DX2 ! ! A42 A(10,15,27) 120.3244 estimate D2E/DX2 ! ! A43 A(14,15,27) 120.0336 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 179.9947 estimate D2E/DX2 ! ! D2 D(3,1,2,18) 61.1078 estimate D2E/DX2 ! ! D3 D(3,1,2,19) -61.1179 estimate D2E/DX2 ! ! D4 D(16,1,2,4) 62.8761 estimate D2E/DX2 ! ! D5 D(16,1,2,18) -56.0107 estimate D2E/DX2 ! ! D6 D(16,1,2,19) -178.2365 estimate D2E/DX2 ! ! D7 D(17,1,2,4) -62.8836 estimate D2E/DX2 ! ! D8 D(17,1,2,18) 178.2296 estimate D2E/DX2 ! ! D9 D(17,1,2,19) 56.0038 estimate D2E/DX2 ! ! D10 D(2,1,3,6) 179.9639 estimate D2E/DX2 ! ! D11 D(16,1,3,6) -60.7125 estimate D2E/DX2 ! ! D12 D(17,1,3,6) 60.6378 estimate D2E/DX2 ! ! D13 D(1,2,4,5) 179.9951 estimate D2E/DX2 ! ! D14 D(18,2,4,5) -62.1359 estimate D2E/DX2 ! ! D15 D(19,2,4,5) 62.1261 estimate D2E/DX2 ! ! D16 D(1,3,6,7) 0.0035 estimate D2E/DX2 ! ! D17 D(1,3,6,8) -179.9981 estimate D2E/DX2 ! ! D18 D(2,4,5,20) 61.1021 estimate D2E/DX2 ! ! D19 D(2,4,5,21) -61.1181 estimate D2E/DX2 ! ! D20 D(2,4,5,22) 179.9921 estimate D2E/DX2 ! ! D21 D(3,6,8,9) -179.995 estimate D2E/DX2 ! ! D22 D(7,6,8,9) 0.0033 estimate D2E/DX2 ! ! D23 D(6,8,9,11) 179.9902 estimate D2E/DX2 ! ! D24 D(8,9,11,10) -179.9985 estimate D2E/DX2 ! ! D25 D(8,9,11,12) 0.0061 estimate D2E/DX2 ! ! D26 D(15,10,11,9) -179.9963 estimate D2E/DX2 ! ! D27 D(15,10,11,12) -0.0007 estimate D2E/DX2 ! ! D28 D(23,10,11,9) 0.0041 estimate D2E/DX2 ! ! D29 D(23,10,11,12) 179.9996 estimate D2E/DX2 ! ! D30 D(11,10,15,14) 0.001 estimate D2E/DX2 ! ! D31 D(11,10,15,27) -179.9992 estimate D2E/DX2 ! ! D32 D(23,10,15,14) -179.9994 estimate D2E/DX2 ! ! D33 D(23,10,15,27) 0.0005 estimate D2E/DX2 ! ! D34 D(9,11,12,13) 179.9957 estimate D2E/DX2 ! ! D35 D(9,11,12,24) -0.0059 estimate D2E/DX2 ! ! D36 D(10,11,12,13) 0.0003 estimate D2E/DX2 ! ! D37 D(10,11,12,24) 179.9988 estimate D2E/DX2 ! ! D38 D(11,12,13,14) -0.0001 estimate D2E/DX2 ! ! D39 D(11,12,13,25) -179.9995 estimate D2E/DX2 ! ! D40 D(24,12,13,14) -179.9986 estimate D2E/DX2 ! ! D41 D(24,12,13,25) 0.002 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 0.0004 estimate D2E/DX2 ! ! D43 D(12,13,14,26) -179.9997 estimate D2E/DX2 ! ! D44 D(25,13,14,15) 179.9998 estimate D2E/DX2 ! ! D45 D(25,13,14,26) -0.0003 estimate D2E/DX2 ! ! D46 D(13,14,15,10) -0.0008 estimate D2E/DX2 ! ! D47 D(13,14,15,27) 179.9994 estimate D2E/DX2 ! ! D48 D(26,14,15,10) 179.9993 estimate D2E/DX2 ! ! D49 D(26,14,15,27) -0.0005 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 129 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 18:00:35 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.205274 0.629600 -0.000613 2 6 0 5.787578 0.080752 0.000199 3 8 0 3.309963 -0.690601 -0.000431 4 8 0 6.654093 1.402350 -0.000136 5 6 0 8.181535 0.969100 0.000730 6 6 0 1.838497 -0.443033 -0.000227 7 16 0 1.059289 1.262484 -0.000276 8 16 0 0.835761 -2.081223 0.000041 9 80 0 -1.193204 -0.618481 0.000026 10 6 0 -3.039817 1.838772 0.000001 11 6 0 -3.009676 0.338277 0.000005 12 6 0 -4.301116 -0.429136 0.000096 13 6 0 -5.639038 0.296718 0.000177 14 6 0 -5.670475 1.817748 0.000169 15 6 0 -4.361675 2.593150 0.000071 16 1 0 3.964289 1.232403 -0.959241 17 1 0 3.963562 1.233208 0.957321 18 1 0 5.981838 -0.544309 -0.953808 19 1 0 5.981171 -0.543399 0.954936 20 1 0 8.420536 0.353984 -0.952099 21 1 0 8.419802 0.355245 0.954557 22 1 0 8.772446 1.966396 0.000297 23 1 0 -2.067242 2.430714 -0.000061 24 1 0 -4.297416 -1.567337 0.000079 25 1 0 -6.618041 -0.295692 0.000254 26 1 0 -6.670486 2.373947 0.000234 27 1 0 -4.373882 3.737483 0.000053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.674790 0.000000 3 O 1.595153 2.594911 0.000000 4 O 2.567851 1.580338 3.945079 0.000000 5 C 3.990728 2.553467 5.146535 1.587698 0.000000 6 C 2.598495 3.983666 1.492147 5.157073 6.498327 7 S 3.209013 4.873726 2.979945 5.596552 7.128286 8 S 4.324602 5.403205 2.838222 6.781465 7.953921 9 Hg 5.540873 7.015714 4.503745 8.103322 9.508215 10 C 7.345301 9.000752 6.835015 9.703729 11.255002 11 C 7.220829 8.801023 6.402845 9.722175 11.208976 12 C 8.572024 10.101571 7.615569 11.107247 12.560718 13 C 9.849939 11.428657 9.003300 12.342751 13.836919 14 C 9.946965 11.588966 9.324167 12.331566 13.877982 15 C 8.789092 10.455596 8.344882 11.079944 12.647911 16 H 1.157762 2.360341 2.246198 2.860736 4.333132 17 H 1.157759 2.360354 2.246224 2.860820 4.333142 18 H 2.332986 1.156965 2.840642 2.269559 2.835528 19 H 2.332983 1.156964 2.840730 2.269565 2.835448 20 H 4.330095 2.813182 5.302338 2.263984 1.159039 21 H 4.330112 2.813316 5.302476 2.263978 1.159041 22 H 4.758790 3.530593 6.074402 2.192160 1.159213 23 H 6.525984 8.198812 6.217471 8.781755 10.352475 24 H 8.781929 10.218772 7.657733 11.347008 12.734117 25 H 10.862795 12.411329 9.935855 13.380317 14.853523 26 H 11.014758 12.667364 10.440346 13.359955 14.918315 27 H 9.124739 10.799396 8.868450 11.272492 12.857000 6 7 8 9 10 6 C 0.000000 7 S 1.875088 0.000000 8 S 1.920715 3.351170 0.000000 9 Hg 3.036773 2.934579 2.501262 0.000000 10 C 5.385590 4.139418 5.512392 3.073772 0.000000 11 C 4.910726 4.172605 4.543277 2.053036 1.500798 12 C 6.139629 5.620989 5.396007 3.113674 2.595049 13 C 7.514038 6.767591 6.897654 4.539056 3.022231 14 C 7.841925 6.752632 7.585056 5.097172 2.630742 15 C 6.903661 5.581892 6.990215 4.511517 1.521971 16 H 2.871548 3.059337 4.657041 5.562886 7.095444 17 H 2.870990 3.058210 4.656713 5.562140 7.094398 18 H 4.252864 5.329654 5.454726 7.238545 9.379717 19 H 4.252547 5.329030 5.454537 7.238035 9.378959 20 H 6.698099 7.477921 8.022818 9.709595 11.595291 21 H 6.697943 7.477429 8.022790 9.709230 11.594606 22 H 7.340640 7.745210 8.909219 10.295425 11.812952 23 H 4.849043 3.337657 5.365166 3.171992 1.138551 24 H 6.238068 6.058232 5.158836 3.245991 3.630859 25 H 8.457822 7.833857 7.664678 5.434432 4.166488 26 H 8.963156 7.809275 8.728819 6.241414 3.669901 27 H 7.488015 5.970341 7.810104 5.393620 2.320524 11 12 13 14 15 11 C 0.000000 12 C 1.502245 0.000000 13 C 2.629690 1.522136 0.000000 14 C 3.044452 2.631279 1.521355 0.000000 15 C 2.629136 3.022893 2.627785 1.521251 0.000000 16 H 7.096182 8.485161 9.696385 9.700091 8.490794 17 H 7.095309 8.484372 9.695518 9.699098 8.489720 18 H 9.084935 10.327746 11.690260 11.927522 10.850889 19 H 9.084304 10.327158 11.689594 11.926754 10.850077 20 H 11.469808 12.781251 14.091903 14.198803 13.011741 21 H 11.469282 12.780767 14.091318 14.198087 13.010973 22 H 11.894081 13.291223 14.507884 14.443686 13.149067 23 H 2.294880 3.628903 4.160729 3.654999 2.300176 24 H 2.299922 1.138207 2.296661 3.652957 4.160983 25 H 3.663634 2.320765 1.144289 2.316141 3.665596 26 H 4.188733 3.670312 2.319217 1.144281 2.319193 27 H 3.662739 4.167254 3.665990 2.316578 1.144398 16 17 18 19 20 16 H 0.000000 17 H 1.916562 0.000000 18 H 2.688352 3.299306 0.000000 19 H 3.299297 2.688324 1.908744 0.000000 20 H 4.542005 4.927833 2.598881 3.223753 0.000000 21 H 4.927842 4.541905 3.224085 2.598939 1.906657 22 H 4.957604 4.957704 3.873170 3.873193 1.905458 23 H 6.223772 6.222636 8.634123 8.633326 10.733717 24 H 8.775797 8.775142 10.373984 10.373502 12.897458 25 H 10.735055 10.734237 12.638394 12.637758 15.082700 26 H 10.738815 10.737797 13.019513 13.018709 15.255364 27 H 8.759039 8.757895 11.246534 11.245660 13.268451 21 22 23 24 25 21 H 0.000000 22 H 1.905460 0.000000 23 H 10.732985 10.849628 0.000000 24 H 12.897092 13.539149 4.578000 0.000000 25 H 15.082146 15.555839 5.305003 2.646201 0.000000 26 H 15.254595 15.448309 4.603594 4.600563 2.670154 27 H 13.267591 13.265093 2.651082 5.305371 4.615490 26 27 26 H 0.000000 27 H 2.670884 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.205274 0.629600 -0.000613 2 6 0 5.787578 0.080752 0.000199 3 8 0 3.309963 -0.690601 -0.000431 4 8 0 6.654093 1.402350 -0.000136 5 6 0 8.181535 0.969100 0.000730 6 6 0 1.838497 -0.443033 -0.000227 7 16 0 1.059289 1.262484 -0.000276 8 16 0 0.835761 -2.081223 0.000041 9 80 0 -1.193204 -0.618481 0.000026 10 6 0 -3.039817 1.838772 0.000001 11 6 0 -3.009676 0.338277 0.000005 12 6 0 -4.301116 -0.429136 0.000096 13 6 0 -5.639038 0.296718 0.000177 14 6 0 -5.670475 1.817748 0.000169 15 6 0 -4.361675 2.593150 0.000071 16 1 0 3.964289 1.232403 -0.959241 17 1 0 3.963562 1.233208 0.957321 18 1 0 5.981838 -0.544309 -0.953808 19 1 0 5.981171 -0.543399 0.954936 20 1 0 8.420536 0.353984 -0.952099 21 1 0 8.419802 0.355245 0.954557 22 1 0 8.772446 1.966396 0.000297 23 1 0 -2.067242 2.430714 -0.000061 24 1 0 -4.297416 -1.567337 0.000079 25 1 0 -6.618041 -0.295692 0.000254 26 1 0 -6.670486 2.373947 0.000234 27 1 0 -4.373882 3.737483 0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9569450 0.1104959 0.0992727 Leave Link 202 at Mon Feb 11 18:00:38 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l301.exe) General basis read from cards: (5D, 7F) Centers: 1 2 5 6 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Centers: 26 27 3 4 7 8 6-31G* **** Centers: 9 cep-121G **** AO basis set in the form of general basis input: 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 9 0 SP 5 1.00 0.000000000000 0.2554000000D+02 -0.2204099296D-01 -0.6067997084D-02 0.8458000000D+01 0.3098449011D+00 0.6299996973D-01 0.4493000000D+01 -0.1080983655D+01 -0.3145018489D+00 0.1751000000D+01 0.1093599651D+01 0.7463976414D+00 0.6753000000D+00 0.5192018342D+00 0.4872527659D+00 SP 1 1.00 0.000000000000 0.1586000000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1520000000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4780000000D-01 0.1000000000D+01 0.1000000000D+01 D 3 1.00 0.000000000000 0.4204000000D+01 -0.5584899715D-01 0.1871000000D+01 0.4782209756D+00 0.8215000000D+00 0.6220059682D+00 D 1 1.00 0.000000000000 0.3700000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1674000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 7.946815893950 1.189771588333 -0.001157967483 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 7.946815893950 1.189771588333 -0.001157967483 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 7.946815893950 1.189771588333 -0.001157967483 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 14 7.946815893950 1.189771588333 -0.001157967483 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 15 - 15 10.936937139871 0.152599252155 0.000376490138 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 16 - 19 10.936937139871 0.152599252155 0.000376490138 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 20 - 23 10.936937139871 0.152599252155 0.000376490138 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 24 - 28 10.936937139871 0.152599252155 0.000376490138 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 29 - 29 6.254923360149 -1.305046784687 -0.000814037327 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 10 SP 3 bf 30 - 33 6.254923360149 -1.305046784687 -0.000814037327 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 11 SP 1 bf 34 - 37 6.254923360149 -1.305046784687 -0.000814037327 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 38 - 42 6.254923360149 -1.305046784687 -0.000814037327 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 43 - 43 12.574413119856 2.650057571255 -0.000256568117 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 14 SP 3 bf 44 - 47 12.574413119856 2.650057571255 -0.000256568117 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 15 SP 1 bf 48 - 51 12.574413119856 2.650057571255 -0.000256568117 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 52 - 56 12.574413119856 2.650057571255 -0.000256568117 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 57 - 57 15.460860205285 1.831333794177 0.001379934715 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 58 - 61 15.460860205285 1.831333794177 0.001379934715 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 62 - 65 15.460860205285 1.831333794177 0.001379934715 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 66 - 70 15.460860205285 1.831333794177 0.001379934715 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 71 - 71 3.474255593355 -0.837211133025 -0.000428533195 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 72 - 75 3.474255593355 -0.837211133025 -0.000428533195 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 76 - 79 3.474255593355 -0.837211133025 -0.000428533195 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 80 - 84 3.474255593355 -0.837211133025 -0.000428533195 0.8000000000D+00 0.1000000000D+01 Atom S7 Shell 25 S 6 bf 85 - 85 2.001765793339 2.385748877786 -0.000521129776 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S7 Shell 26 SP 6 bf 86 - 89 2.001765793339 2.385748877786 -0.000521129776 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S7 Shell 27 SP 3 bf 90 - 93 2.001765793339 2.385748877786 -0.000521129776 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S7 Shell 28 SP 1 bf 94 - 97 2.001765793339 2.385748877786 -0.000521129776 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S7 Shell 29 D 1 bf 98 - 102 2.001765793339 2.385748877786 -0.000521129776 0.6500000000D+00 0.1000000000D+01 Atom S8 Shell 30 S 6 bf 103 - 103 1.579359244281 -3.932941634598 0.000077913409 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S8 Shell 31 SP 6 bf 104 - 107 1.579359244281 -3.932941634598 0.000077913409 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S8 Shell 32 SP 3 bf 108 - 111 1.579359244281 -3.932941634598 0.000077913409 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S8 Shell 33 SP 1 bf 112 - 115 1.579359244281 -3.932941634598 0.000077913409 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S8 Shell 34 D 1 bf 116 - 120 1.579359244281 -3.932941634598 0.000077913409 0.6500000000D+00 0.1000000000D+01 Atom Hg9 Shell 35 SP 5 bf 121 - 124 -2.254829008489 -1.168759943586 0.000049567516 0.2554000000D+02 -0.2204099296D-01 -0.6067997084D-02 0.8458000000D+01 0.3098449011D+00 0.6299996973D-01 0.4493000000D+01 -0.1080983655D+01 -0.3145018489D+00 0.1751000000D+01 0.1093599651D+01 0.7463976414D+00 0.6753000000D+00 0.5192018342D+00 0.4872527659D+00 Atom Hg9 Shell 36 SP 1 bf 125 - 128 -2.254829008489 -1.168759943586 0.000049567516 0.1586000000D+01 0.1000000000D+01 0.1000000000D+01 Atom Hg9 Shell 37 SP 1 bf 129 - 132 -2.254829008489 -1.168759943586 0.000049567516 0.1520000000D+00 0.1000000000D+01 0.1000000000D+01 Atom Hg9 Shell 38 SP 1 bf 133 - 136 -2.254829008489 -1.168759943586 0.000049567516 0.4780000000D-01 0.1000000000D+01 0.1000000000D+01 Atom Hg9 Shell 39 D 3 bf 137 - 141 -2.254829008489 -1.168759943586 0.000049567516 0.4204000000D+01 -0.5584899715D-01 0.1871000000D+01 0.4782209756D+00 0.8215000000D+00 0.6220059682D+00 Atom Hg9 Shell 40 D 1 bf 142 - 146 -2.254829008489 -1.168759943586 0.000049567516 0.3700000000D+00 0.1000000000D+01 Atom Hg9 Shell 41 D 1 bf 147 - 151 -2.254829008489 -1.168759943586 0.000049567516 0.1674000000D+00 0.1000000000D+01 Atom C10 Shell 42 S 6 bf 152 - 152 -5.744421967152 3.474775183008 0.000002324363 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 43 SP 3 bf 153 - 156 -5.744421967152 3.474775183008 0.000002324363 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 44 SP 1 bf 157 - 160 -5.744421967152 3.474775183008 0.000002324363 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 45 D 1 bf 161 - 165 -5.744421967152 3.474775183008 0.000002324363 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 46 S 6 bf 166 - 166 -5.687463662549 0.639250569080 0.000009883268 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 47 SP 3 bf 167 - 170 -5.687463662549 0.639250569080 0.000009883268 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 48 SP 1 bf 171 - 174 -5.687463662549 0.639250569080 0.000009883268 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 49 D 1 bf 175 - 179 -5.687463662549 0.639250569080 0.000009883268 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 50 S 6 bf 180 - 180 -8.127931545549 -0.810949892090 0.000181848346 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 51 SP 3 bf 181 - 184 -8.127931545549 -0.810949892090 0.000181848346 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 52 SP 1 bf 185 - 188 -8.127931545549 -0.810949892090 0.000181848346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 53 D 1 bf 189 - 193 -8.127931545549 -0.810949892090 0.000181848346 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 54 S 6 bf 194 - 194 -10.656237747572 0.560715319418 0.000334916163 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 55 SP 3 bf 195 - 198 -10.656237747572 0.560715319418 0.000334916163 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 56 SP 1 bf 199 - 202 -10.656237747572 0.560715319418 0.000334916163 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 57 D 1 bf 203 - 207 -10.656237747572 0.560715319418 0.000334916163 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 58 S 6 bf 208 - 208 -10.715645138191 3.435045459447 0.000319798354 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 59 SP 3 bf 209 - 212 -10.715645138191 3.435045459447 0.000319798354 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 60 SP 1 bf 213 - 216 -10.715645138191 3.435045459447 0.000319798354 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 61 D 1 bf 217 - 221 -10.715645138191 3.435045459447 0.000319798354 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 62 S 6 bf 222 - 222 -8.242371609875 4.900342943501 0.000134605193 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 63 SP 3 bf 223 - 226 -8.242371609875 4.900342943501 0.000134605193 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 64 SP 1 bf 227 - 230 -8.242371609875 4.900342943501 0.000134605193 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 65 D 1 bf 231 - 235 -8.242371609875 4.900342943501 0.000134605193 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 66 S 3 bf 236 - 236 7.491420213767 2.328904159925 -1.812702351792 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 67 S 1 bf 237 - 237 7.491420213767 2.328904159925 -1.812702351792 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 68 S 3 bf 238 - 238 7.490046382831 2.330425389429 1.809074946889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 69 S 1 bf 239 - 239 7.490046382831 2.330425389429 1.809074946889 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 70 S 3 bf 240 - 240 11.304035367473 -1.028594845881 -1.802435469706 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 71 S 1 bf 241 - 241 11.304035367473 -1.028594845881 -1.802435469706 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 72 S 3 bf 242 - 242 11.302774920099 -1.026875195130 1.804567950059 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 73 S 1 bf 243 - 243 11.302774920099 -1.026875195130 1.804567950059 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 74 S 3 bf 244 - 244 15.912506669387 0.668933024606 -1.799205927743 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 75 S 1 bf 245 - 245 15.912506669387 0.668933024606 -1.799205927743 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 76 S 3 bf 246 - 246 15.911119610346 0.671315969227 1.803851743854 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 77 S 1 bf 247 - 247 15.911119610346 0.671315969227 1.803851743854 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 78 S 3 bf 248 - 248 16.577520118813 3.715950135884 0.000561683299 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 79 S 1 bf 249 - 249 16.577520118813 3.715950135884 0.000561683299 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 S 3 bf 250 - 250 -3.906521599753 4.593383495027 -0.000114838657 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 81 S 1 bf 251 - 251 -3.906521599753 4.593383495027 -0.000114838657 0.1612777588D+00 0.1000000000D+01 Atom H24 Shell 82 S 3 bf 252 - 252 -8.120939506362 -2.961838067275 0.000149723002 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H24 Shell 83 S 1 bf 253 - 253 -8.120939506362 -2.961838067275 0.000149723002 0.1612777588D+00 0.1000000000D+01 Atom H25 Shell 84 S 3 bf 254 - 254 -12.506285274539 -0.558777384728 0.000480425075 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H25 Shell 85 S 1 bf 255 - 255 -12.506285274539 -0.558777384728 0.000480425075 0.1612777588D+00 0.1000000000D+01 Atom H26 Shell 86 S 3 bf 256 - 256 -12.605392084751 4.486109199289 0.000442630552 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H26 Shell 87 S 1 bf 257 - 257 -12.605392084751 4.486109199289 0.000442630552 0.1612777588D+00 0.1000000000D+01 Atom H27 Shell 88 S 3 bf 258 - 258 -8.265439549567 7.062818918947 0.000100590122 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H27 Shell 89 S 1 bf 259 - 259 -8.265439549567 7.062818918947 0.000100590122 0.1612777588D+00 0.1000000000D+01 =================================================================================================================================== Pseudopotential Parameters =================================================================================================================================== Center Atomic Valence Angular Power Coordinates Number Number Electrons Momentum of R Exponent Coefficient X Y Z =================================================================================================================================== 1 6 7.946816 1.189772 -0.001158 No pseudopotential on this center. 2 6 10.936937 0.152599 0.000376 No pseudopotential on this center. 3 8 6.254923 -1.305047 -0.000814 No pseudopotential on this center. 4 8 12.574413 2.650058 -0.000257 No pseudopotential on this center. 5 6 15.460860 1.831334 0.001380 No pseudopotential on this center. 6 6 3.474256 -0.837211 -0.000429 No pseudopotential on this center. 7 16 2.001766 2.385749 -0.000521 No pseudopotential on this center. 8 16 1.579359 -3.932942 0.000078 No pseudopotential on this center. 9 80 20 -2.254829 -1.168760 0.000050 G and up 1 4.8576400 -11.51618000 S - G 0 1.1735700 4.09547000 2 3.7096600 -310.08898000 2 4.1879300 394.68735000 P - G 0 0.9591300 3.61202000 2 2.9926800 -148.42850000 2 3.5835300 211.83161000 D - G 0 35.5466500 8.27074000 2 5.2931800 92.85678000 F - G 0 1.8097800 6.28302000 10 6 -5.744422 3.474775 0.000002 No pseudopotential on this center. 11 6 -5.687464 0.639251 0.000010 No pseudopotential on this center. 12 6 -8.127932 -0.810950 0.000182 No pseudopotential on this center. 13 6 -10.656238 0.560715 0.000335 No pseudopotential on this center. 14 6 -10.715645 3.435045 0.000320 No pseudopotential on this center. 15 6 -8.242372 4.900343 0.000135 No pseudopotential on this center. 16 1 7.491420 2.328904 -1.812702 No pseudopotential on this center. 17 1 7.490046 2.330425 1.809075 No pseudopotential on this center. 18 1 11.304035 -1.028595 -1.802435 No pseudopotential on this center. 19 1 11.302775 -1.026875 1.804568 No pseudopotential on this center. 20 1 15.912507 0.668933 -1.799206 No pseudopotential on this center. 21 1 15.911120 0.671316 1.803852 No pseudopotential on this center. 22 1 16.577520 3.715950 0.000562 No pseudopotential on this center. 23 1 -3.906522 4.593383 -0.000115 No pseudopotential on this center. 24 1 -8.120940 -2.961838 0.000150 No pseudopotential on this center. 25 1 -12.506285 -0.558777 0.000480 No pseudopotential on this center. 26 1 -12.605392 4.486109 0.000443 No pseudopotential on this center. 27 1 -8.265440 7.062819 0.000101 No pseudopotential on this center. =================================================================================================================================== There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1201.9403934313 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Feb 11 18:00:40 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2872 LenP2D= 10929. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1734 NPtTot= 231328 NUsed= 239186 NTot= 239202 NSgBfM= 260 260 260 260. Leave Link 302 at Mon Feb 11 18:00:45 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 18:00:47 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 9939.22462819278 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Mon Feb 11 18:01:02 2008, MaxMem= 222822400 cpu: 12.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239185 words used for storage of precomputed grid. IEnd= 506886 IEndB= 506886 NGot= 222822400 MDV= 222408607 LenX= 222408607 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1372.95420510399 DIIS: error= 1.51D+00 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1372.95420510399 IErMin= 1 ErrMin= 1.51D+00 ErrMax= 1.51D+00 EMaxC= 1.00D-01 BMatC= 2.09D+02 BMatP= 2.09D+02 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= -1.032 Goal= None Shift= 0.000 GapD= -1.032 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.07D-01 MaxDP=6.92D+00 OVMax= 9.99D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 8.58D-03 CP: 8.84D-01 E= -1393.41218132039 Delta-E= -20.457976216404 Rises=F Damp=T DIIS: error= 1.29D+00 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1393.41218132039 IErMin= 2 ErrMin= 1.29D+00 ErrMax= 1.29D+00 EMaxC= 1.00D-01 BMatC= 1.41D+02 BMatP= 2.09D+02 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.348D+01 0.448D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.889 Goal= None Shift= 0.000 RMSDP=7.44D-02 MaxDP=6.01D+00 DE=-2.05D+01 OVMax= 9.87D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.83D-02 CP: 1.12D-01 1.42D+00 E= -1442.66039927398 Delta-E= -49.248217953591 Rises=F Damp=F DIIS: error= 6.53D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1442.66039927398 IErMin= 3 ErrMin= 6.53D-01 ErrMax= 6.53D-01 EMaxC= 1.00D-01 BMatC= 4.44D+01 BMatP= 1.41D+02 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-Com: -0.166D+01 0.219D+01 0.470D+00 Coeff-En: 0.187D+00 0.230D-02 0.811D+00 Coeff: 0.187D+00 0.230D-02 0.811D+00 Gap= 0.453 Goal= None Shift= 0.000 RMSDP=1.28D-01 MaxDP=7.81D+00 DE=-4.92D+01 OVMax= 8.76D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.28D-01 CP: 1.46D-01 1.07D+00 8.84D-01 E= -1355.65315341978 Delta-E= 87.007245854207 Rises=F Damp=F DIIS: error= 8.17D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1442.66039927398 IErMin= 3 ErrMin= 6.53D-01 ErrMax= 8.17D-01 EMaxC= 1.00D-01 BMatC= 7.38D+01 BMatP= 4.44D+01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.686D+00 0.314D+00 Coeff: 0.000D+00 0.000D+00 0.686D+00 0.314D+00 Gap= -1.070 Goal= None Shift= 0.000 RMSDP=1.16D-01 MaxDP=6.12D+00 DE= 8.70D+01 OVMax= 9.99D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.13D-02 CP: 1.02D-01 9.20D-01 5.37D-01 1.56D-01 E= -1441.84166491745 Delta-E= -86.188511497670 Rises=F Damp=F DIIS: error= 2.69D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -1442.66039927398 IErMin= 5 ErrMin= 2.69D-01 ErrMax= 2.69D-01 EMaxC= 1.00D-01 BMatC= 2.66D+01 BMatP= 4.44D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-Com: -0.884D+00 0.105D+01 0.218D+00 0.171D+00 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.470D+00 0.221D+00 0.309D+00 Coeff: 0.000D+00 0.000D+00 0.470D+00 0.221D+00 0.309D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.66D-02 MaxDP=2.48D+00 DE=-8.62D+01 OVMax= 9.74D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.95D-02 CP: 1.07D-01 2.17D+00 5.98D-01 7.84D-02 2.03D-01 E= -1415.18855389919 Delta-E= 26.653111018258 Rises=F Damp=F DIIS: error= 1.79D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin= -1442.66039927398 IErMin= 6 ErrMin= 1.79D-01 ErrMax= 1.79D-01 EMaxC= 1.00D-01 BMatC= 2.49D+01 BMatP= 2.66D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-Com: -0.727D+00 0.848D+00 0.161D+00 0.114D+00 0.324D+00 0.279D+00 Coeff-En: 0.000D+00 0.000D+00 0.217D+00 0.000D+00 0.444D+00 0.339D+00 Coeff: 0.000D+00 0.000D+00 0.217D+00 0.000D+00 0.444D+00 0.339D+00 Gap= -0.880 Goal= None Shift= 0.000 RMSDP=5.08D-02 MaxDP=2.57D+00 DE= 2.67D+01 OVMax= 9.99D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 4.31D-02 CP: 1.11D-01 8.66D-01 6.11D-01 1.02D-01 1.57D-01 CP: 1.80D-01 E= -1403.62177204975 Delta-E= 11.566781849438 Rises=F Damp=F DIIS: error= 2.47D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 3 EnMin= -1442.66039927398 IErMin= 6 ErrMin= 1.79D-01 ErrMax= 2.47D-01 EMaxC= 1.00D-01 BMatC= 3.16D+01 BMatP= 2.49D+01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 5 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.190D+00 0.000D+00 0.357D+00 0.315D+00 Coeff-En: 0.139D+00 Coeff: 0.000D+00 0.000D+00 0.190D+00 0.000D+00 0.357D+00 0.315D+00 Coeff: 0.139D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.35D-02 MaxDP=2.61D+00 DE= 1.16D+01 OVMax= 9.94D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 1.48D-02 CP: 1.10D-01 9.27D-01 5.22D-01 5.94D-03 1.50D-01 CP: 1.50D-01 9.71D-02 E= -1487.27589617960 Delta-E= -83.654124129845 Rises=F Damp=F DIIS: error= 7.46D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1487.27589617960 IErMin= 8 ErrMin= 7.46D-02 ErrMax= 7.46D-02 EMaxC= 1.00D-01 BMatC= 1.28D+00 BMatP= 2.49D+01 IDIUse=3 WtCom= 2.54D-01 WtEn= 7.46D-01 Coeff-Com: -0.200D+00 0.239D+00 0.127D-01-0.386D-02 0.755D-01 0.692D-01 Coeff-Com: 0.199D-01 0.788D+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: -0.508D-01 0.605D-01 0.323D-02-0.978D-03 0.191D-01 0.175D-01 Coeff: 0.505D-02 0.946D+00 Gap= 0.894 Goal= None Shift= 0.000 RMSDP=1.25D-02 MaxDP=7.31D-01 DE=-8.37D+01 OVMax= 8.90D-01 Cycle 9 Pass 1 IDiag 1: RMSU= 1.13D-02 CP: 1.07D-01 1.03D+00 5.42D-01 6.25D-03 1.75D-01 CP: 2.14D-01 6.52D-02 7.01D-01 E= -1472.84111616663 Delta-E= 14.434780012969 Rises=F Damp=F DIIS: error= 1.81D-01 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1487.27589617960 IErMin= 8 ErrMin= 7.46D-02 ErrMax= 1.81D-01 EMaxC= 1.00D-01 BMatC= 1.05D+01 BMatP= 1.28D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+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 0.854D+00 0.146D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.854D+00 0.146D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.45D-03 MaxDP=5.94D-01 DE= 1.44D+01 OVMax= 8.38D-01 Cycle 10 Pass 1 IDiag 1: RMSU= 5.40D-03 CP: 1.09D-01 9.44D-01 5.34D-01 5.45D-03 1.69D-01 CP: 1.64D-01 6.93D-02 8.39D-01 4.77D-01 E= -1486.67000163954 Delta-E= -13.828885472910 Rises=F Damp=F DIIS: error= 8.06D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1487.27589617960 IErMin= 8 ErrMin= 7.46D-02 ErrMax= 8.06D-02 EMaxC= 1.00D-01 BMatC= 1.91D+00 BMatP= 1.28D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+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 0.566D+00 0.000D+00 0.434D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.566D+00 0.000D+00 0.434D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.84D-03 MaxDP=4.28D-01 DE=-1.38D+01 OVMax= 8.30D-01 Cycle 11 Pass 1 IDiag 1: RMSU= 4.95D-03 CP: 1.08D-01 9.31D-01 5.40D-01 4.51D-03 1.50D-01 CP: 1.59D-01 8.76D-02 8.85D-01 3.43D-01 2.11D-01 E= -1486.11109049909 Delta-E= 0.558911140445 Rises=F Damp=F DIIS: error= 1.03D-01 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -1487.27589617960 IErMin= 8 ErrMin= 7.46D-02 ErrMax= 1.03D-01 EMaxC= 1.00D-01 BMatC= 1.40D+00 BMatP= 1.28D+00 IDIUse=3 WtCom= 2.54D-01 WtEn= 7.46D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.174D-01 0.209D-01-0.303D-03-0.175D-03 0.115D-01 0.738D-02 Coeff-Com: 0.691D-03 0.437D+00-0.316D-01 0.310D+00 0.262D+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 0.511D+00 0.000D+00 0.334D+00 0.155D+00 Coeff: -0.442D-02 0.531D-02-0.768D-04-0.444D-04 0.292D-02 0.187D-02 Coeff: 0.175D-03 0.492D+00-0.801D-02 0.328D+00 0.182D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=5.07D-03 MaxDP=4.22D-01 DE= 5.59D-01 OVMax= 9.63D-01 Cycle 12 Pass 1 IDiag 1: RMSU= 2.03D-03 CP: 1.09D-01 9.04D-01 5.28D-01 5.18D-03 1.58D-01 CP: 1.51D-01 8.53D-02 9.37D-01 2.17D-01 4.76D-01 CP: 1.79D-01 E= -1488.65854457501 Delta-E= -2.547454075921 Rises=F Damp=F DIIS: error= 1.13D-02 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.65854457501 IErMin=12 ErrMin= 1.13D-02 ErrMax= 1.13D-02 EMaxC= 1.00D-01 BMatC= 3.02D-02 BMatP= 1.28D+00 IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 Coeff-Com: -0.115D-01 0.140D-01-0.372D-03 0.177D-03-0.411D-02 0.623D-03 Coeff-Com: -0.292D-02 0.794D-01-0.115D-01 0.440D-01 0.111D+00 0.781D+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 0.000D+00 0.100D+01 Coeff: -0.102D-01 0.124D-01-0.330D-03 0.157D-03-0.365D-02 0.552D-03 Coeff: -0.259D-02 0.704D-01-0.102D-01 0.391D-01 0.987D-01 0.806D+00 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=6.40D-02 DE=-2.55D+00 OVMax= 8.91D-02 Cycle 13 Pass 1 IDiag 1: RMSU= 1.02D-03 CP: 1.09D-01 9.02D-01 5.27D-01 4.98D-03 1.55D-01 CP: 1.49D-01 8.52D-02 9.39D-01 2.10D-01 4.80D-01 CP: 1.75D-01 8.90D-01 E= -1488.65188917014 Delta-E= 0.006655404871 Rises=F Damp=F DIIS: error= 1.04D-02 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1488.65854457501 IErMin=13 ErrMin= 1.04D-02 ErrMax= 1.04D-02 EMaxC= 1.00D-01 BMatC= 3.54D-02 BMatP= 3.02D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+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 0.000D+00 0.544D+00 Coeff-En: 0.456D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.544D+00 Coeff: 0.456D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.09D-03 MaxDP=6.90D-02 DE= 6.66D-03 OVMax= 5.93D-02 Cycle 14 Pass 1 IDiag 1: RMSU= 8.14D-04 CP: 1.09D-01 9.11D-01 5.30D-01 4.68D-03 1.54D-01 CP: 1.51D-01 8.51D-02 9.31D-01 2.19D-01 4.66D-01 CP: 2.39D-01 1.06D+00 4.94D-01 E= -1488.67261947628 Delta-E= -0.020730306135 Rises=F Damp=F DIIS: error= 2.06D-02 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1488.67261947628 IErMin=13 ErrMin= 1.04D-02 ErrMax= 2.06D-02 EMaxC= 1.00D-01 BMatC= 2.01D-02 BMatP= 3.02D-02 IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.175D-02 0.209D-02 0.532D-04-0.285D-04-0.837D-03 0.316D-03 Coeff-Com: -0.407D-03-0.212D-02 0.155D-03-0.279D-02 0.359D-02 0.375D+00 Coeff-Com: 0.306D+00 0.322D+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 0.000D+00 0.295D+00 Coeff-En: 0.232D+00 0.473D+00 Coeff: -0.156D-02 0.185D-02 0.472D-04-0.253D-04-0.742D-03 0.280D-03 Coeff: -0.361D-03-0.188D-02 0.137D-03-0.247D-02 0.319D-02 0.366D+00 Coeff: 0.297D+00 0.339D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=5.41D-04 MaxDP=3.01D-02 DE=-2.07D-02 OVMax= 3.54D-02 Cycle 15 Pass 1 IDiag 1: RMSU= 1.64D-04 CP: 1.09D-01 9.05D-01 5.28D-01 4.92D-03 1.55D-01 CP: 1.51D-01 8.53D-02 9.35D-01 2.16D-01 4.68D-01 CP: 2.05D-01 1.03D+00 4.84D-01 4.23D-01 E= -1488.69019612206 Delta-E= -0.017576645781 Rises=F Damp=F DIIS: error= 2.03D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1488.69019612206 IErMin=15 ErrMin= 2.03D-03 ErrMax= 2.03D-03 EMaxC= 1.00D-01 BMatC= 3.39D-04 BMatP= 2.01D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.03D-02 Coeff-Com: -0.130D-03 0.150D-03-0.842D-05-0.134D-04-0.148D-04-0.574D-04 Coeff-Com: -0.938D-05-0.327D-02-0.193D-03 0.676D-03 0.117D-03 0.945D-01 Coeff-Com: 0.923D-01 0.154D+00 0.662D+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 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.127D-03 0.147D-03-0.825D-05-0.131D-04-0.145D-04-0.563D-04 Coeff: -0.919D-05-0.321D-02-0.189D-03 0.662D-03 0.115D-03 0.926D-01 Coeff: 0.904D-01 0.151D+00 0.669D+00 Gap= 0.149 Goal= None Shift= 0.000 RMSDP=7.31D-05 MaxDP=3.89D-03 DE=-1.76D-02 OVMax= 4.70D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 5.11D-05 CP: 1.09D-01 9.05D-01 5.28D-01 4.91D-03 1.55D-01 CP: 1.51D-01 8.52D-02 9.34D-01 2.17D-01 4.72D-01 CP: 2.07D-01 1.02D+00 5.07D-01 4.51D-01 8.05D-01 E= -1488.69042848148 Delta-E= -0.000232359422 Rises=F Damp=F DIIS: error= 5.53D-04 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1488.69042848148 IErMin=16 ErrMin= 5.53D-04 ErrMax= 5.53D-04 EMaxC= 1.00D-01 BMatC= 5.89D-05 BMatP= 3.39D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.53D-03 Coeff-Com: -0.308D-04 0.307D-04 0.800D-05 0.131D-04 0.355D-04-0.917D-04 Coeff-Com: -0.801D-04-0.163D-02 0.460D-04-0.275D-03 0.302D-03 0.281D-01 Coeff-Com: 0.310D-01 0.529D-01 0.389D+00 0.500D+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 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.171D+00 0.829D+00 Coeff: -0.306D-04 0.305D-04 0.795D-05 0.131D-04 0.353D-04-0.912D-04 Coeff: -0.796D-04-0.162D-02 0.457D-04-0.273D-03 0.300D-03 0.280D-01 Coeff: 0.308D-01 0.526D-01 0.388D+00 0.502D+00 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=1.64D-03 DE=-2.32D-04 OVMax= 3.09D-03 Cycle 17 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.09D-01 9.05D-01 5.28D-01 4.91D-03 1.55D-01 CP: 1.51D-01 8.52D-02 9.34D-01 2.17D-01 4.70D-01 CP: 2.07D-01 1.02D+00 4.96D-01 4.46D-01 8.33D-01 CP: 5.57D-01 E= -1488.69047854421 Delta-E= -0.000050062733 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1488.69047854421 IErMin=17 ErrMin= 2.01D-04 ErrMax= 2.01D-04 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 5.89D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 Coeff-Com: -0.399D-04 0.455D-04 0.494D-05 0.426D-05 0.123D-04-0.429D-04 Coeff-Com: -0.731D-05-0.852D-03 0.211D-04-0.179D-04 0.236D-03 0.639D-02 Coeff-Com: 0.795D-02 0.137D-01 0.165D+00 0.333D+00 0.474D+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 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.157D+00 0.843D+00 Coeff: -0.398D-04 0.454D-04 0.493D-05 0.425D-05 0.123D-04-0.428D-04 Coeff: -0.729D-05-0.850D-03 0.211D-04-0.179D-04 0.235D-03 0.638D-02 Coeff: 0.793D-02 0.137D-01 0.165D+00 0.333D+00 0.475D+00 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=8.90D-04 DE=-5.01D-05 OVMax= 1.29D-03 Cycle 18 Pass 1 IDiag 1: RMSU= 7.49D-06 CP: 1.09D-01 9.05D-01 5.28D-01 4.91D-03 1.55D-01 CP: 1.51D-01 8.52D-02 9.34D-01 2.17D-01 4.71D-01 CP: 2.07D-01 1.02D+00 5.01D-01 4.44D-01 8.39D-01 CP: 6.55D-01 5.44D-01 E= -1488.69048896688 Delta-E= -0.000010422669 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1488.69048896688 IErMin=18 ErrMin= 5.45D-05 ErrMax= 5.45D-05 EMaxC= 1.00D-01 BMatC= 8.30D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-05-0.596D-06 0.311D-05-0.444D-05 0.105D-05-0.689D-05 Coeff-Com: 0.766D-05-0.273D-03 0.751D-05 0.257D-04 0.123D-03-0.228D-03 Coeff-Com: 0.375D-03 0.416D-03 0.272D-01 0.972D-01 0.265D+00 0.610D+00 Coeff: 0.175D-05-0.596D-06 0.311D-05-0.444D-05 0.105D-05-0.689D-05 Coeff: 0.766D-05-0.273D-03 0.751D-05 0.257D-04 0.123D-03-0.228D-03 Coeff: 0.375D-03 0.416D-03 0.272D-01 0.972D-01 0.265D+00 0.610D+00 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=4.20D-06 MaxDP=2.68D-04 DE=-1.04D-05 OVMax= 3.09D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 2.61D-06 CP: 1.09D-01 9.05D-01 5.28D-01 4.91D-03 1.55D-01 CP: 1.51D-01 8.52D-02 9.34D-01 2.17D-01 4.71D-01 CP: 2.07D-01 1.02D+00 5.00D-01 4.44D-01 8.38D-01 CP: 6.51D-01 6.21D-01 7.06D-01 E= -1488.69048982110 Delta-E= -0.000000854217 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1488.69048982110 IErMin=19 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 8.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-05-0.238D-05 0.139D-05-0.302D-06 0.181D-05-0.108D-05 Coeff-Com: 0.126D-05-0.111D-03 0.474D-05 0.305D-04 0.564D-04-0.806D-03 Coeff-Com: -0.298D-03-0.506D-03-0.949D-03 0.158D-01 0.960D-01 0.309D+00 Coeff-Com: 0.582D+00 Coeff: 0.189D-05-0.238D-05 0.139D-05-0.302D-06 0.181D-05-0.108D-05 Coeff: 0.126D-05-0.111D-03 0.474D-05 0.305D-04 0.564D-04-0.806D-03 Coeff: -0.298D-03-0.506D-03-0.949D-03 0.158D-01 0.960D-01 0.309D+00 Coeff: 0.582D+00 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=8.42D-05 DE=-8.54D-07 OVMax= 1.27D-04 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1488.69048991565 Delta-E= -0.000000094548 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1488.69048991565 IErMin=20 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-06 0.920D-06-0.299D-08 0.837D-07 0.671D-06 0.476D-06 Coeff-Com: -0.332D-06-0.460D-04 0.291D-05 0.249D-04 0.128D-04-0.640D-03 Coeff-Com: -0.249D-03-0.261D-03-0.518D-02-0.643D-02 0.183D-01 0.103D+00 Coeff-Com: 0.368D+00 0.523D+00 Coeff: -0.889D-06 0.920D-06-0.299D-08 0.837D-07 0.671D-06 0.476D-06 Coeff: -0.332D-06-0.460D-04 0.291D-05 0.249D-04 0.128D-04-0.640D-03 Coeff: -0.249D-03-0.261D-03-0.518D-02-0.643D-02 0.183D-01 0.103D+00 Coeff: 0.368D+00 0.523D+00 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=7.15D-07 MaxDP=2.82D-05 DE=-9.45D-08 OVMax= 7.59D-05 Cycle 21 Pass 1 IDiag 1: RMSU= 7.15D-07 CP: 1.00D+00 E= -1488.69048994306 Delta-E= -0.000000027419 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1488.69048994306 IErMin=20 ErrMin= 3.46D-06 ErrMax= 3.46D-06 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 2.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-06 0.491D-06 0.805D-07-0.388D-06 0.778D-07 0.692D-09 Coeff-Com: -0.242D-04 0.110D-05 0.205D-04 0.512D-06-0.371D-03-0.142D-03 Coeff-Com: -0.701D-04-0.273D-02-0.488D-02 0.209D-03 0.280D-01 0.152D+00 Coeff-Com: 0.310D+00 0.518D+00 Coeff: -0.446D-06 0.491D-06 0.805D-07-0.388D-06 0.778D-07 0.692D-09 Coeff: -0.242D-04 0.110D-05 0.205D-04 0.512D-06-0.371D-03-0.142D-03 Coeff: -0.701D-04-0.273D-02-0.488D-02 0.209D-03 0.280D-01 0.152D+00 Coeff: 0.310D+00 0.518D+00 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=1.24D-05 DE=-2.74D-08 OVMax= 2.67D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 8.49D-01 E= -1488.69048994733 Delta-E= -0.000000004266 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1488.69048994733 IErMin=20 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 4.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-07 0.158D-06-0.308D-06-0.178D-06-0.251D-06-0.622D-05 Coeff-Com: 0.196D-06 0.861D-05-0.143D-05-0.119D-03-0.420D-04 0.387D-05 Coeff-Com: -0.707D-03-0.157D-02-0.355D-02-0.217D-02 0.209D-01 0.797D-01 Coeff-Com: 0.296D+00 0.612D+00 Coeff: -0.195D-07 0.158D-06-0.308D-06-0.178D-06-0.251D-06-0.622D-05 Coeff: 0.196D-06 0.861D-05-0.143D-05-0.119D-03-0.420D-04 0.387D-05 Coeff: -0.707D-03-0.157D-02-0.355D-02-0.217D-02 0.209D-01 0.797D-01 Coeff: 0.296D+00 0.612D+00 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=4.22D-06 DE=-4.27D-09 OVMax= 1.14D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 8.43D-08 CP: 1.00D+00 9.26D-01 8.83D-01 E= -1488.69048994784 Delta-E= -0.000000000513 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1488.69048994784 IErMin=20 ErrMin= 4.45D-07 ErrMax= 4.45D-07 EMaxC= 1.00D-01 BMatC= 6.53D-11 BMatP= 4.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-07 0.278D-07-0.695D-07-0.767D-07-0.955D-06 0.978D-07 Coeff-Com: 0.256D-05-0.146D-05-0.255D-04-0.113D-04 0.250D-05-0.789D-04 Coeff-Com: -0.134D-03-0.164D-02-0.307D-02-0.604D-02 0.443D-02 0.805D-01 Coeff-Com: 0.337D+00 0.589D+00 Coeff: 0.503D-07 0.278D-07-0.695D-07-0.767D-07-0.955D-06 0.978D-07 Coeff: 0.256D-05-0.146D-05-0.255D-04-0.113D-04 0.250D-05-0.789D-04 Coeff: -0.134D-03-0.164D-02-0.307D-02-0.604D-02 0.443D-02 0.805D-01 Coeff: 0.337D+00 0.589D+00 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=1.75D-06 DE=-5.13D-10 OVMax= 3.40D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 3.15D-08 CP: 1.00D+00 9.15D-01 9.61D-01 8.64D-01 E= -1488.69048994794 Delta-E= -0.000000000093 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1488.69048994794 IErMin=20 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 8.18D-12 BMatP= 6.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-07 0.202D-07 0.591D-08-0.102D-06-0.284D-07 0.515D-06 Coeff-Com: -0.314D-06 0.365D-05 0.968D-06-0.451D-06-0.104D-05 0.414D-04 Coeff-Com: -0.500D-03-0.896D-03-0.328D-02-0.201D-02 0.125D-01 0.106D+00 Coeff-Com: 0.286D+00 0.602D+00 Coeff: -0.153D-07 0.202D-07 0.591D-08-0.102D-06-0.284D-07 0.515D-06 Coeff: -0.314D-06 0.365D-05 0.968D-06-0.451D-06-0.104D-05 0.414D-04 Coeff: -0.500D-03-0.896D-03-0.328D-02-0.201D-02 0.125D-01 0.106D+00 Coeff: 0.286D+00 0.602D+00 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.24D-06 DE=-9.28D-11 OVMax= 1.39D-06 Cycle 25 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 9.18D-01 9.47D-01 8.56D-01 6.74D-01 E= -1488.69048994791 Delta-E= 0.000000000026 Rises=F Damp=F DIIS: error= 8.02D-08 at cycle 25 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1488.69048994794 IErMin=20 ErrMin= 8.02D-08 ErrMax= 8.02D-08 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 8.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-07 0.109D-07 0.549D-08-0.800D-08 0.316D-07-0.594D-07 Coeff-Com: 0.535D-05 0.232D-05-0.661D-06 0.922D-05 0.391D-04-0.180D-03 Coeff-Com: -0.292D-03-0.135D-02-0.127D-02 0.191D-02 0.420D-01 0.133D+00 Coeff-Com: 0.389D+00 0.437D+00 Coeff: -0.104D-07 0.109D-07 0.549D-08-0.800D-08 0.316D-07-0.594D-07 Coeff: 0.535D-05 0.232D-05-0.661D-06 0.922D-05 0.391D-04-0.180D-03 Coeff: -0.292D-03-0.135D-02-0.127D-02 0.191D-02 0.420D-01 0.133D+00 Coeff: 0.389D+00 0.437D+00 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=7.73D-09 MaxDP=5.22D-07 DE= 2.64D-11 OVMax= 7.09D-07 SCF Done: E(RB+HF-LYP) = -1488.69048995 A.U. after 25 cycles Convg = 0.7725D-08 -V/T = 2.0826 S**2 = 0.0000 KE= 1.375046338391D+03 PE=-5.868158709902D+03 EE= 1.802481488131D+03 Leave Link 502 at Mon Feb 11 18:15:08 2008, MaxMem= 222822400 cpu: 844.0 (Enter D:\g03w\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87956 -88.85894 -19.21981 -19.16238 -10.35869 Alpha occ. eigenvalues -- -10.27868 -10.26934 -10.25483 -10.22371 -10.22288 Alpha occ. eigenvalues -- -10.22146 -10.22118 -10.22114 -10.21966 -7.95291 Alpha occ. eigenvalues -- -7.93157 -5.91758 -5.91160 -5.90888 -5.89701 Alpha occ. eigenvalues -- -5.88992 -5.88738 -4.55747 -2.65146 -2.64249 Alpha occ. eigenvalues -- -2.64101 -1.02637 -0.96508 -0.79870 -0.76769 Alpha occ. eigenvalues -- -0.72708 -0.71455 -0.71359 -0.69048 -0.66761 Alpha occ. eigenvalues -- -0.61775 -0.58893 -0.58385 -0.55586 -0.50655 Alpha occ. eigenvalues -- -0.48421 -0.48336 -0.47895 -0.47596 -0.46290 Alpha occ. eigenvalues -- -0.46216 -0.45382 -0.44458 -0.44007 -0.43426 Alpha occ. eigenvalues -- -0.43338 -0.41199 -0.40640 -0.40310 -0.39888 Alpha occ. eigenvalues -- -0.38215 -0.35806 -0.35683 -0.34527 -0.34354 Alpha occ. eigenvalues -- -0.33453 -0.33103 -0.33014 -0.28216 -0.27777 Alpha occ. eigenvalues -- -0.26648 -0.24585 -0.23872 -0.23787 -0.23686 Alpha virt. eigenvalues -- -0.08713 -0.04464 -0.03794 -0.02919 -0.02639 Alpha virt. eigenvalues -- 0.01285 0.01440 0.01819 0.05453 0.07141 Alpha virt. eigenvalues -- 0.08419 0.08822 0.08964 0.10341 0.11082 Alpha virt. eigenvalues -- 0.11624 0.11870 0.12610 0.12627 0.12974 Alpha virt. eigenvalues -- 0.13517 0.13677 0.14752 0.14784 0.15487 Alpha virt. eigenvalues -- 0.16232 0.17177 0.18331 0.19752 0.21550 Alpha virt. eigenvalues -- 0.23262 0.25096 0.25696 0.28776 0.30306 Alpha virt. eigenvalues -- 0.34104 0.34514 0.35103 0.38476 0.38845 Alpha virt. eigenvalues -- 0.39048 0.40709 0.41739 0.43508 0.44167 Alpha virt. eigenvalues -- 0.46000 0.48412 0.48943 0.49859 0.51536 Alpha virt. eigenvalues -- 0.52411 0.53070 0.53386 0.53509 0.53537 Alpha virt. eigenvalues -- 0.54338 0.55949 0.56005 0.56877 0.57520 Alpha virt. eigenvalues -- 0.58964 0.60500 0.60717 0.62223 0.63141 Alpha virt. eigenvalues -- 0.65287 0.66207 0.68751 0.68903 0.69903 Alpha virt. eigenvalues -- 0.72049 0.73910 0.74078 0.75966 0.78409 Alpha virt. eigenvalues -- 0.78477 0.79344 0.80620 0.80899 0.81407 Alpha virt. eigenvalues -- 0.81691 0.83045 0.84108 0.85534 0.85872 Alpha virt. eigenvalues -- 0.86268 0.87372 0.87466 0.88069 0.88727 Alpha virt. eigenvalues -- 0.89258 0.89952 0.90316 0.91239 0.93803 Alpha virt. eigenvalues -- 0.94612 0.95730 0.96345 0.97611 1.01629 Alpha virt. eigenvalues -- 1.03925 1.04112 1.04460 1.06949 1.08561 Alpha virt. eigenvalues -- 1.09335 1.10443 1.12424 1.15286 1.16930 Alpha virt. eigenvalues -- 1.19810 1.22076 1.27328 1.31374 1.32115 Alpha virt. eigenvalues -- 1.37174 1.37872 1.39701 1.40419 1.45194 Alpha virt. eigenvalues -- 1.46159 1.47206 1.47892 1.48719 1.51286 Alpha virt. eigenvalues -- 1.51781 1.56247 1.61552 1.62306 1.63632 Alpha virt. eigenvalues -- 1.68450 1.69581 1.70295 1.70898 1.72132 Alpha virt. eigenvalues -- 1.72914 1.74866 1.75515 1.78177 1.78653 Alpha virt. eigenvalues -- 1.81013 1.81929 1.83382 1.84356 1.85119 Alpha virt. eigenvalues -- 1.86816 1.87978 1.88586 1.89123 1.94996 Alpha virt. eigenvalues -- 1.96830 1.97838 1.98709 2.02945 2.05187 Alpha virt. eigenvalues -- 2.05696 2.05978 2.07869 2.10106 2.11580 Alpha virt. eigenvalues -- 2.12098 2.13059 2.17538 2.17716 2.19179 Alpha virt. eigenvalues -- 2.19304 2.25871 2.27274 2.29044 2.41077 Alpha virt. eigenvalues -- 2.41448 2.43021 2.43449 2.50237 2.53436 Alpha virt. eigenvalues -- 2.57094 2.61119 2.62336 2.65565 2.67776 Alpha virt. eigenvalues -- 2.71385 2.83159 2.89447 2.89623 3.06403 Alpha virt. eigenvalues -- 6.28220 6.46140 6.85771 34.71820 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.87956 -88.85894 -19.21981 -19.16238 -10.35869 1 1 C 1S 0.00001 0.00000 -0.00021 0.00009 -0.00016 2 2S 0.00003 0.00000 -0.00116 0.00046 -0.00050 3 2PX 0.00002 -0.00009 -0.00045 -0.00012 0.00016 4 2PY 0.00003 0.00000 -0.00046 -0.00001 0.00012 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00024 0.00028 0.00697 -0.00325 0.00114 7 3PX 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-0.00013 -0.00001 -0.00006 28 4D-2 0.00000 0.00001 -0.00006 0.00048 0.00002 29 3 O 1S 0.00000 -0.00001 0.99522 0.00014 0.00011 30 2S 0.00002 -0.00007 0.02977 -0.00017 0.00097 31 2PX -0.00005 0.00001 -0.00083 -0.00016 -0.00004 32 2PY -0.00005 0.00002 0.00148 -0.00003 0.00000 33 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3S 0.00000 0.00035 -0.02004 0.00044 -0.00256 35 3PX 0.00018 -0.00018 0.00290 0.00101 0.00240 36 3PY 0.00023 -0.00002 -0.00412 0.00028 -0.00059 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4D 0 0.00000 0.00000 0.00072 -0.00001 0.00097 39 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 41 4D+2 -0.00001 0.00002 -0.00039 -0.00001 -0.00140 42 4D-2 -0.00002 -0.00001 -0.00024 0.00010 0.00051 43 4 O 1S 0.00000 0.00000 -0.00015 0.99519 0.00001 44 2S 0.00001 -0.00002 -0.00019 0.02920 0.00008 45 2PX 0.00000 -0.00001 0.00012 0.00057 0.00002 46 2PY 0.00000 0.00000 0.00001 -0.00161 -0.00002 47 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 3S -0.00002 0.00010 0.00048 -0.01756 -0.00039 49 3PX 0.00001 0.00000 -0.00068 -0.00117 0.00002 50 3PY 0.00001 -0.00005 -0.00016 0.00434 0.00022 51 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 4D 0 0.00000 0.00000 -0.00002 0.00069 0.00001 53 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 4D+2 0.00000 0.00000 0.00002 -0.00023 0.00003 56 4D-2 0.00000 0.00000 0.00007 -0.00027 -0.00002 57 5 C 1S 0.00000 0.00000 0.00000 -0.00016 0.00002 58 2S 0.00000 0.00001 0.00003 -0.00084 0.00006 59 2PX 0.00000 0.00000 -0.00006 -0.00080 -0.00005 60 2PY 0.00000 -0.00001 -0.00002 0.00004 -0.00001 61 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 3S 0.00000 -0.00004 0.00017 0.00582 -0.00004 63 3PX 0.00000 0.00003 0.00002 -0.00240 0.00012 64 3PY -0.00001 0.00002 0.00028 0.00081 0.00010 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4D 0 0.00000 0.00000 -0.00003 -0.00025 0.00000 67 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 4D+2 0.00000 -0.00001 0.00000 0.00052 0.00000 70 4D-2 0.00000 0.00000 -0.00004 -0.00009 0.00000 71 6 C 1S 0.00000 0.00000 -0.00010 0.00000 0.99538 72 2S 0.00006 0.00004 -0.00031 0.00003 0.03383 73 2PX 0.00002 -0.00001 0.00053 0.00007 0.00076 74 2PY 0.00003 -0.00003 0.00006 0.00003 -0.00019 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00071 -0.00092 0.00663 0.00046 -0.01882 77 3PX 0.00024 -0.00006 0.00559 0.00026 0.00466 78 3PY -0.00021 0.00025 -0.00069 -0.00037 -0.00089 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4D 0 -0.00009 -0.00009 -0.00035 -0.00003 -0.00027 81 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 4D+2 -0.00007 -0.00014 0.00051 0.00004 0.00087 84 4D-2 0.00011 -0.00012 0.00004 -0.00004 -0.00030 85 7 S 1S 0.00013 0.99661 0.00001 0.00000 -0.00002 86 2S -0.00002 0.01243 0.00007 0.00000 0.00001 87 2PX 0.00000 0.00001 0.00002 -0.00001 0.00001 88 2PY 0.00001 -0.00010 0.00002 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-0.00058 109 3PX 0.00012 0.00002 -0.00016 -0.00004 0.00024 110 3PY -0.00027 0.00007 -0.00002 -0.00004 0.00014 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4S 0.00446 0.00090 -0.00084 -0.00026 0.00335 113 4PX -0.00062 0.00002 -0.00057 -0.00002 0.00096 114 4PY 0.00096 0.00028 -0.00032 -0.00012 0.00257 115 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 5D 0 -0.00006 -0.00002 0.00009 0.00002 -0.00004 117 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 118 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 119 5D+2 -0.00001 -0.00001 -0.00017 0.00000 -0.00014 120 5D-2 -0.00005 0.00003 -0.00017 -0.00002 0.00003 121 9 Hg 1S -0.00002 0.00004 -0.00010 -0.00001 -0.00002 122 1PX 0.00002 0.00013 -0.00050 -0.00001 -0.00016 123 1PY 0.00003 0.00004 0.00007 0.00002 0.00009 124 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00001 0.00000 0.00000 0.00000 0.00002 126 2PX 0.00000 -0.00008 0.00032 0.00001 0.00011 127 2PY -0.00003 -0.00002 -0.00004 -0.00002 -0.00006 128 2PZ 0.00000 0.00000 0.00000 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4.971572 13 C -0.000005 -0.000001 0.003683 -0.023291 -0.027077 0.485531 14 C 0.000000 0.000000 -0.000114 -0.029389 -0.018982 -0.029447 15 C 0.000006 -0.000002 0.002926 0.488645 -0.027976 -0.022688 16 H 0.004744 0.000031 0.000191 0.000000 0.000000 0.000000 17 H 0.004758 0.000031 0.000191 0.000000 0.000000 0.000000 18 H -0.000006 0.000004 0.000007 0.000000 0.000000 0.000000 19 H -0.000006 0.000004 0.000007 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.004112 0.000014 -0.003015 0.352541 -0.037123 0.002901 24 H 0.000006 0.000026 -0.003515 0.002976 -0.037783 0.353850 25 H 0.000000 0.000000 -0.000349 0.000258 0.002339 -0.031031 26 H 0.000000 0.000000 0.000017 0.002361 0.000151 0.002365 27 H 0.000001 0.000000 -0.000269 -0.031253 0.002310 0.000256 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.353863 0.353855 -0.028549 2 C 0.000000 0.000000 0.000000 -0.027062 -0.027051 0.343522 3 O 0.000000 0.000000 0.000000 -0.023444 -0.023441 0.001972 4 O 0.000000 0.000000 0.000000 0.002357 0.002356 -0.027940 5 C 0.000000 0.000000 0.000000 -0.000059 -0.000059 -0.004128 6 C 0.000000 0.000000 0.000000 -0.003508 -0.003514 -0.000054 7 S -0.000005 0.000000 0.000006 0.004744 0.004758 -0.000006 8 S -0.000001 0.000000 -0.000002 0.000031 0.000031 0.000004 9 Hg 0.003683 -0.000114 0.002926 0.000191 0.000191 0.000007 10 C -0.023291 -0.029389 0.488645 0.000000 0.000000 0.000000 11 C -0.027077 -0.018982 -0.027976 0.000000 0.000000 0.000000 12 C 0.485531 -0.029447 -0.022688 0.000000 0.000000 0.000000 13 C 4.948831 0.502459 -0.027745 0.000000 0.000000 0.000000 14 C 0.502459 4.924629 0.502593 0.000000 0.000000 0.000000 15 C -0.027745 0.502593 4.943377 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.532583 -0.032665 -0.003763 17 H 0.000000 0.000000 0.000000 -0.032665 0.532546 0.002897 18 H 0.000000 0.000000 0.000000 -0.003763 0.002897 0.600443 19 H 0.000000 0.000000 0.000000 0.002898 -0.003764 -0.043272 20 H 0.000000 0.000000 0.000000 -0.000011 0.000008 0.007111 21 H 0.000000 0.000000 0.000000 0.000008 -0.000011 -0.001069 22 H 0.000000 0.000000 0.000000 0.000003 0.000003 -0.000043 23 H 0.000137 0.002268 -0.035126 0.000000 0.000000 0.000000 24 H -0.037091 0.002347 0.000155 0.000000 0.000000 0.000000 25 H 0.347501 -0.033879 0.002344 0.000000 0.000000 0.000000 26 H -0.033420 0.350136 -0.033353 0.000000 0.000000 0.000000 27 H 0.002340 -0.033859 0.348063 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.028548 -0.000002 -0.000002 -0.000086 0.000000 0.000000 2 C 0.343519 -0.005499 -0.005497 0.003116 0.000000 0.000000 3 O 0.001973 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.027939 -0.027245 -0.027247 -0.022624 0.000000 0.000000 5 C -0.004128 0.351217 0.351219 0.367845 0.000000 0.000000 6 C -0.000054 0.000000 0.000000 0.000000 -0.000003 0.000000 7 S -0.000006 0.000000 0.000000 0.000000 0.004112 0.000006 8 S 0.000004 0.000000 0.000000 0.000000 0.000014 0.000026 9 Hg 0.000007 0.000000 0.000000 0.000000 -0.003015 -0.003515 10 C 0.000000 0.000000 0.000000 0.000000 0.352541 0.002976 11 C 0.000000 0.000000 0.000000 0.000000 -0.037123 -0.037783 12 C 0.000000 0.000000 0.000000 0.000000 0.002901 0.353850 13 C 0.000000 0.000000 0.000000 0.000000 0.000137 -0.037091 14 C 0.000000 0.000000 0.000000 0.000000 0.002268 0.002347 15 C 0.000000 0.000000 0.000000 0.000000 -0.035126 0.000155 16 H 0.002898 -0.000011 0.000008 0.000003 0.000000 0.000000 17 H -0.003764 0.000008 -0.000011 0.000003 0.000000 0.000000 18 H -0.043272 0.007111 -0.001069 -0.000043 0.000000 0.000000 19 H 0.600446 -0.001069 0.007110 -0.000043 0.000000 0.000000 20 H -0.001069 0.595882 -0.039143 -0.028233 0.000000 0.000000 21 H 0.007110 -0.039143 0.595880 -0.028235 0.000000 0.000000 22 H -0.000043 -0.028233 -0.028235 0.542065 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.556941 -0.000068 24 H 0.000000 0.000000 0.000000 0.000000 -0.000068 0.573485 25 H 0.000000 0.000000 0.000000 0.000000 0.000005 -0.001776 26 H 0.000000 0.000000 0.000000 0.000000 -0.000070 -0.000072 27 H 0.000000 0.000000 0.000000 0.000000 -0.001713 0.000005 25 26 27 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 S 0.000000 0.000000 0.000001 8 S 0.000000 0.000000 0.000000 9 Hg -0.000349 0.000017 -0.000269 10 C 0.000258 0.002361 -0.031253 11 C 0.002339 0.000151 0.002310 12 C -0.031031 0.002365 0.000256 13 C 0.347501 -0.033420 0.002340 14 C -0.033879 0.350136 -0.033859 15 C 0.002344 -0.033353 0.348063 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000005 -0.000070 -0.001713 24 H -0.001776 -0.000072 0.000005 25 H 0.573857 -0.002103 -0.000067 26 H -0.002103 0.572247 -0.002110 27 H -0.000067 -0.002110 0.572020 Mulliken atomic charges: 1 1 C -0.056602 2 C -0.040887 3 O -0.445395 4 O -0.493411 5 C -0.195143 6 C 0.062715 7 S -0.173017 8 S -0.052715 9 Hg 0.333715 10 C -0.157732 11 C -0.088417 12 C -0.161591 13 C -0.141851 14 C -0.138762 15 C -0.141220 16 H 0.193834 17 H 0.193859 18 H 0.152868 19 H 0.152866 20 H 0.146983 21 H 0.146986 22 H 0.166232 23 H 0.158200 24 H 0.147455 25 H 0.142901 26 H 0.143852 27 H 0.144277 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.331092 2 C 0.264848 3 O -0.445395 4 O -0.493411 5 C 0.265058 6 C 0.062715 7 S -0.173017 8 S -0.052715 9 Hg 0.333715 10 C 0.000468 11 C -0.088417 12 C -0.014136 13 C 0.001050 14 C 0.005090 15 C 0.003057 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 9723.1303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3003 Y= -0.3901 Z= 0.0011 Tot= 1.3576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.6351 YY= -121.5647 ZZ= -125.5772 XY= -3.1610 XZ= 0.0066 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 27.9573 YY= -11.9724 ZZ= -15.9849 XY= -3.1610 XZ= 0.0066 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 109.3029 YYY= -59.9610 ZZZ= 0.0013 XYY= -79.5377 XXY= -35.3362 XXZ= 0.0654 XZZ= -10.1911 YZZ= -30.9210 YYZ= 0.0021 XYZ= 0.0074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8383.6016 YYYY= -1288.4891 ZZZZ= -163.9967 XXXY= 11.4364 XXXZ= 0.4041 YYYX= 63.5356 YYYZ= -0.0036 ZZZX= 0.0104 ZZZY= -0.0064 XXYY= -2116.2619 XXZZ= -2042.6292 YYZZ= -272.3987 XXYZ= 0.0729 YYXZ= -0.0054 ZZXY= 63.3385 N-N= 1.201940393431D+03 E-N=-5.868158705591D+03 KE= 1.375046338391D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.87956 121.11847 2 (A)--O -88.85894 121.11899 3 (A)--O -19.21981 29.12511 4 (A)--O -19.16238 29.12645 5 (A)--O -10.35869 15.97178 6 (A)--O -10.27868 15.96776 7 (A)--O -10.26934 15.96773 8 (A)--O -10.25483 15.96648 9 (A)--O -10.22371 15.96527 10 (A)--O -10.22288 15.96668 11 (A)--O -10.22146 15.96701 12 (A)--O -10.22118 15.96440 13 (A)--O -10.22114 15.96622 14 (A)--O -10.21966 15.96501 15 (A)--O -7.95291 18.63992 16 (A)--O -7.93157 18.64159 17 (A)--O -5.91758 17.50380 18 (A)--O -5.91160 17.51326 19 (A)--O -5.90888 17.52319 20 (A)--O -5.89701 17.50222 21 (A)--O -5.88992 17.52133 22 (A)--O -5.88738 17.51598 23 (A)--O -4.55747 1.98979 24 (A)--O -2.65146 2.64564 25 (A)--O -2.64249 2.64460 26 (A)--O -2.64101 2.64556 27 (A)--O -1.02637 2.55770 28 (A)--O -0.96508 2.49769 29 (A)--O -0.79870 1.39333 30 (A)--O -0.76769 1.86184 31 (A)--O -0.72708 1.66055 32 (A)--O -0.71455 1.52340 33 (A)--O -0.71359 1.47461 34 (A)--O -0.69048 2.31626 35 (A)--O -0.66761 1.57494 36 (A)--O -0.61775 1.56421 37 (A)--O -0.58893 1.39308 38 (A)--O -0.58385 1.51148 39 (A)--O -0.55586 2.06332 40 (A)--O -0.50655 1.98930 41 (A)--O -0.48421 1.92088 42 (A)--O -0.48336 1.65907 43 (A)--O -0.47895 2.54264 44 (A)--O -0.47596 1.14663 45 (A)--O -0.46290 2.68329 46 (A)--O -0.46216 2.80261 47 (A)--O -0.45382 1.88538 48 (A)--O -0.44458 1.42284 49 (A)--O -0.44007 1.47049 50 (A)--O -0.43426 1.12929 51 (A)--O -0.43338 1.66932 52 (A)--O -0.41199 1.50081 53 (A)--O -0.40640 1.22103 54 (A)--O -0.40310 1.69216 55 (A)--O -0.39888 1.19693 56 (A)--O -0.38215 1.29605 57 (A)--O -0.35806 1.47548 58 (A)--O -0.35683 1.57352 59 (A)--O -0.34527 1.79208 60 (A)--O -0.34354 1.35439 61 (A)--O -0.33453 1.65335 62 (A)--O -0.33103 1.96719 63 (A)--O -0.33014 0.96335 64 (A)--O -0.28216 1.86977 65 (A)--O -0.27777 1.63717 66 (A)--O -0.26648 2.21971 67 (A)--O -0.24585 1.73092 68 (A)--O -0.23872 1.23106 69 (A)--O -0.23787 1.89734 70 (A)--O -0.23686 1.09244 71 (A)--V -0.08713 1.79175 72 (A)--V -0.04464 2.06142 73 (A)--V -0.03794 1.15043 74 (A)--V -0.02919 1.70447 75 (A)--V -0.02639 1.34277 76 (A)--V 0.01285 0.86158 77 (A)--V 0.01440 1.37709 78 (A)--V 0.01819 1.91677 79 (A)--V 0.05453 1.61443 80 (A)--V 0.07141 1.14048 81 (A)--V 0.08419 1.15467 82 (A)--V 0.08822 1.80100 83 (A)--V 0.08964 1.77727 84 (A)--V 0.10341 1.57747 85 (A)--V 0.11082 0.77262 86 (A)--V 0.11624 1.43002 87 (A)--V 0.11870 1.00640 88 (A)--V 0.12610 1.11079 89 (A)--V 0.12627 1.25344 90 (A)--V 0.12974 1.11303 91 (A)--V 0.13517 1.71864 92 (A)--V 0.13677 1.49915 93 (A)--V 0.14752 1.04771 94 (A)--V 0.14784 1.41102 95 (A)--V 0.15487 1.63047 96 (A)--V 0.16232 1.51891 97 (A)--V 0.17177 1.12121 98 (A)--V 0.18331 1.83626 99 (A)--V 0.19752 1.10417 100 (A)--V 0.21550 0.87500 101 (A)--V 0.23262 1.60399 102 (A)--V 0.25096 1.56514 103 (A)--V 0.25696 1.66721 104 (A)--V 0.28776 1.78073 105 (A)--V 0.30306 1.72524 106 (A)--V 0.34104 2.01218 107 (A)--V 0.34514 1.39233 108 (A)--V 0.35103 1.94897 109 (A)--V 0.38476 1.80881 110 (A)--V 0.38845 1.97490 111 (A)--V 0.39048 2.36475 112 (A)--V 0.40709 2.19558 113 (A)--V 0.41739 1.70742 114 (A)--V 0.43508 2.00721 115 (A)--V 0.44167 2.51595 116 (A)--V 0.46000 2.24581 117 (A)--V 0.48412 2.02453 118 (A)--V 0.48943 1.83087 119 (A)--V 0.49859 2.00865 120 (A)--V 0.51536 1.87521 121 (A)--V 0.52411 1.88222 122 (A)--V 0.53070 1.97626 123 (A)--V 0.53386 1.95092 124 (A)--V 0.53509 2.23118 125 (A)--V 0.53537 2.02701 126 (A)--V 0.54338 2.07739 127 (A)--V 0.55949 2.25647 128 (A)--V 0.56005 1.94609 129 (A)--V 0.56877 2.18969 130 (A)--V 0.57520 1.80028 131 (A)--V 0.58964 2.11872 132 (A)--V 0.60500 2.03461 133 (A)--V 0.60717 2.11630 134 (A)--V 0.62223 1.99372 135 (A)--V 0.63141 2.14732 136 (A)--V 0.65287 2.17377 137 (A)--V 0.66207 2.16575 138 (A)--V 0.68751 2.31061 139 (A)--V 0.68903 2.17612 140 (A)--V 0.69903 2.28764 141 (A)--V 0.72049 2.47649 142 (A)--V 0.73910 2.20691 143 (A)--V 0.74078 2.28838 144 (A)--V 0.75966 2.20012 145 (A)--V 0.78409 2.67659 146 (A)--V 0.78477 2.51579 147 (A)--V 0.79344 2.41651 148 (A)--V 0.80620 2.54742 149 (A)--V 0.80899 2.34352 150 (A)--V 0.81407 2.58748 151 (A)--V 0.81691 2.53221 152 (A)--V 0.83045 2.47418 153 (A)--V 0.84108 2.52148 154 (A)--V 0.85534 2.39006 155 (A)--V 0.85872 2.41637 156 (A)--V 0.86268 2.50268 157 (A)--V 0.87372 2.28782 158 (A)--V 0.87466 2.49278 159 (A)--V 0.88069 2.48073 160 (A)--V 0.88727 2.48319 161 (A)--V 0.89258 2.52210 162 (A)--V 0.89952 2.31620 163 (A)--V 0.90316 2.56990 164 (A)--V 0.91239 2.39467 165 (A)--V 0.93803 2.45529 166 (A)--V 0.94612 2.60256 167 (A)--V 0.95730 2.40410 168 (A)--V 0.96345 2.30412 169 (A)--V 0.97611 2.57870 170 (A)--V 1.01629 2.50139 171 (A)--V 1.03925 2.37046 172 (A)--V 1.04112 3.05596 173 (A)--V 1.04460 3.19493 174 (A)--V 1.06949 2.22357 175 (A)--V 1.08561 2.32417 176 (A)--V 1.09335 2.51098 177 (A)--V 1.10443 2.23239 178 (A)--V 1.12424 3.04567 179 (A)--V 1.15286 2.61939 180 (A)--V 1.16930 2.63139 181 (A)--V 1.19810 2.53311 182 (A)--V 1.22076 2.67529 183 (A)--V 1.27328 2.37713 184 (A)--V 1.31374 2.93833 185 (A)--V 1.32115 2.86559 186 (A)--V 1.37174 2.52910 187 (A)--V 1.37872 2.69525 188 (A)--V 1.39701 2.76839 189 (A)--V 1.40419 2.53865 190 (A)--V 1.45194 2.58215 191 (A)--V 1.46159 2.58394 192 (A)--V 1.47206 2.86427 193 (A)--V 1.47892 2.59891 194 (A)--V 1.48719 2.60443 195 (A)--V 1.51286 2.65392 196 (A)--V 1.51781 2.61114 197 (A)--V 1.56247 2.69828 198 (A)--V 1.61552 3.55798 199 (A)--V 1.62306 3.14939 200 (A)--V 1.63632 3.12145 201 (A)--V 1.68450 3.65866 202 (A)--V 1.69581 3.12764 203 (A)--V 1.70295 3.02916 204 (A)--V 1.70898 3.10424 205 (A)--V 1.72132 3.34448 206 (A)--V 1.72914 3.77796 207 (A)--V 1.74866 3.66514 208 (A)--V 1.75515 3.46373 209 (A)--V 1.78177 3.20735 210 (A)--V 1.78653 2.93953 211 (A)--V 1.81013 3.45516 212 (A)--V 1.81929 3.41880 213 (A)--V 1.83382 3.18799 214 (A)--V 1.84356 3.16584 215 (A)--V 1.85119 3.61343 216 (A)--V 1.86816 3.42917 217 (A)--V 1.87978 3.32022 218 (A)--V 1.88586 3.31723 219 (A)--V 1.89123 3.28692 220 (A)--V 1.94996 3.47566 221 (A)--V 1.96830 3.33557 222 (A)--V 1.97838 3.38870 223 (A)--V 1.98709 3.21700 224 (A)--V 2.02945 3.58872 225 (A)--V 2.05187 3.31383 226 (A)--V 2.05696 3.21653 227 (A)--V 2.05978 3.66132 228 (A)--V 2.07869 3.26840 229 (A)--V 2.10106 3.82431 230 (A)--V 2.11580 3.46490 231 (A)--V 2.12098 3.40147 232 (A)--V 2.13059 3.38653 233 (A)--V 2.17538 3.38208 234 (A)--V 2.17716 3.38095 235 (A)--V 2.19179 3.39966 236 (A)--V 2.19304 3.39911 237 (A)--V 2.25871 3.59663 238 (A)--V 2.27274 3.54574 239 (A)--V 2.29044 3.58242 240 (A)--V 2.41077 3.79126 241 (A)--V 2.41448 3.77323 242 (A)--V 2.43021 3.77547 243 (A)--V 2.43449 3.67373 244 (A)--V 2.50237 3.94183 245 (A)--V 2.53436 4.09866 246 (A)--V 2.57094 4.11736 247 (A)--V 2.61119 4.18926 248 (A)--V 2.62336 4.21823 249 (A)--V 2.65565 4.20500 250 (A)--V 2.67776 3.95937 251 (A)--V 2.71385 4.31411 252 (A)--V 2.83159 4.40967 253 (A)--V 2.89447 4.47932 254 (A)--V 2.89623 4.49507 255 (A)--V 3.06403 4.63569 256 (A)--V 6.28220 8.30929 257 (A)--V 6.46140 8.46434 258 (A)--V 6.85771 8.80331 259 (A)--V 34.71820 8.74228 Total kinetic energy from orbitals= 1.375046338391D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Feb 11 18:15:12 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2872 LenP2D= 10929. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 18:15:17 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 18:15:19 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 18:17:23 2008, MaxMem= 222822400 cpu: 122.0 (Enter D:\g03w\l716.exe) Dipole = 5.11577140D-01-1.53481225D-01 4.43005493D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010728529 -0.017199852 0.000011079 2 6 -0.012357760 0.033712184 -0.000021358 3 8 -0.064158474 0.056886035 0.000010639 4 8 0.024601543 -0.075817391 0.000049463 5 6 -0.027424143 0.012054433 -0.000017410 6 6 0.035279972 0.003894929 -0.000008972 7 16 0.036169297 -0.071093289 0.000001887 8 16 0.033033373 0.057938872 -0.000009119 9 80 0.009614769 -0.011382882 -0.000000786 10 6 -0.048807006 -0.011058419 0.000002007 11 6 -0.073285564 0.040114429 0.000006600 12 6 -0.016469588 0.047386572 -0.000001587 13 6 0.044297642 0.029478666 -0.000002540 14 6 0.047282019 -0.026162468 -0.000003399 15 6 -0.001850640 -0.053108968 0.000001091 16 1 0.007550811 -0.020727050 0.032654797 17 1 0.007576730 -0.020754904 -0.032631530 18 1 -0.004243516 0.019944402 0.029322246 19 1 -0.004223488 0.019916448 -0.029343729 20 1 -0.008349811 0.019092872 0.029559189 21 1 -0.008326838 0.019053483 -0.029591558 22 1 -0.021261229 -0.032873640 0.000013771 23 1 -0.027510848 -0.016889699 0.000001762 24 1 0.000080219 0.032259166 0.000001486 25 1 0.030368727 0.017832809 -0.000002716 26 1 0.030881459 -0.017191987 -0.000002119 27 1 0.000803815 -0.035304749 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.075817391 RMS 0.028283713 Leave Link 716 at Mon Feb 11 18:17:25 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.100707149 RMS 0.028246933 Search for a local minimum. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00352 0.00473 0.00478 Eigenvalues --- 0.00480 0.00481 0.00484 0.00532 0.00596 Eigenvalues --- 0.00626 0.00629 0.00721 0.05431 0.05521 Eigenvalues --- 0.05648 0.05865 0.09839 0.10223 0.10427 Eigenvalues --- 0.10736 0.12416 0.13096 0.13199 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17190 0.18521 0.19272 Eigenvalues --- 0.20994 0.22000 0.22000 0.22026 0.22042 Eigenvalues --- 0.23469 0.24142 0.24679 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25225 0.27899 0.27914 0.27914 0.28024 Eigenvalues --- 0.28025 0.28093 0.28094 0.29019 0.29213 Eigenvalues --- 0.29223 0.29224 0.29524 0.29755 0.29787 Eigenvalues --- 0.30169 0.30228 0.31699 0.32061 0.33215 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.99409843D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.07043172 RMS(Int)= 0.00027182 Iteration 2 RMS(Cart)= 0.00141921 RMS(Int)= 0.00001534 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00001534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16489 -0.06313 0.00000 -0.07427 -0.07427 3.09063 R2 3.01440 -0.05614 0.00000 -0.05875 -0.05875 2.95565 R3 2.18785 -0.03940 0.00000 -0.03790 -0.03790 2.14996 R4 2.18785 -0.03940 0.00000 -0.03790 -0.03790 2.14995 R5 2.98641 -0.07127 0.00000 -0.07279 -0.07279 2.91362 R6 2.18635 -0.03567 0.00000 -0.03425 -0.03425 2.15209 R7 2.18634 -0.03567 0.00000 -0.03425 -0.03425 2.15209 R8 2.81975 -0.10071 0.00000 -0.08740 -0.08740 2.73235 R9 3.00031 -0.06761 0.00000 -0.06990 -0.06990 2.93041 R10 2.19027 -0.03615 0.00000 -0.03485 -0.03485 2.15541 R11 2.19027 -0.03615 0.00000 -0.03485 -0.03485 2.15542 R12 2.19060 -0.03912 0.00000 -0.03772 -0.03772 2.15287 R13 3.54340 -0.07969 0.00000 -0.08981 -0.08981 3.45359 R14 3.62963 -0.06083 0.00000 -0.07296 -0.07296 3.55666 R15 4.72670 0.00137 0.00000 0.00196 0.00196 4.72866 R16 3.87968 0.01600 0.00000 0.01988 0.01988 3.89956 R17 2.83610 -0.07184 0.00000 -0.06348 -0.06351 2.77258 R18 2.87611 -0.08679 0.00000 -0.07989 -0.07989 2.79621 R19 2.15155 -0.03228 0.00000 -0.02997 -0.02997 2.12158 R20 2.83883 -0.07203 0.00000 -0.06383 -0.06386 2.77497 R21 2.87642 -0.08694 0.00000 -0.08004 -0.08004 2.79638 R22 2.15090 -0.03226 0.00000 -0.02993 -0.02993 2.12097 R23 2.87494 -0.08786 0.00000 -0.08074 -0.08071 2.79424 R24 2.16239 -0.03521 0.00000 -0.03304 -0.03304 2.12935 R25 2.87475 -0.08797 0.00000 -0.08083 -0.08080 2.79395 R26 2.16238 -0.03534 0.00000 -0.03316 -0.03316 2.12921 R27 2.16260 -0.03531 0.00000 -0.03314 -0.03314 2.12946 A1 1.83284 -0.00680 0.00000 -0.00766 -0.00766 1.82518 A2 1.94731 0.00195 0.00000 0.00232 0.00232 1.94963 A3 1.94733 0.00195 0.00000 0.00232 0.00232 1.94965 A4 1.89039 0.00175 0.00000 0.00154 0.00154 1.89193 A5 1.89043 0.00175 0.00000 0.00154 0.00154 1.89197 A6 1.95000 -0.00092 0.00000 -0.00050 -0.00051 1.94949 A7 1.81726 -0.00405 0.00000 -0.00458 -0.00458 1.81268 A8 1.91270 0.00239 0.00000 0.00322 0.00322 1.91592 A9 1.91270 0.00239 0.00000 0.00322 0.00322 1.91592 A10 1.93860 0.00001 0.00000 -0.00069 -0.00069 1.93791 A11 1.93861 0.00001 0.00000 -0.00069 -0.00069 1.93792 A12 1.94003 -0.00080 0.00000 -0.00053 -0.00054 1.93949 A13 2.00003 -0.00658 0.00000 -0.00675 -0.00675 1.99328 A14 1.87475 -0.00231 0.00000 -0.00237 -0.00237 1.87238 A15 1.92064 -0.00088 0.00000 -0.00113 -0.00113 1.91951 A16 1.92063 -0.00088 0.00000 -0.00113 -0.00113 1.91950 A17 1.82931 -0.00205 0.00000 -0.00263 -0.00264 1.82667 A18 1.93164 0.00091 0.00000 0.00117 0.00117 1.93281 A19 1.92961 0.00137 0.00000 0.00176 0.00175 1.93136 A20 1.92961 0.00137 0.00000 0.00176 0.00175 1.93136 A21 2.16604 -0.00289 0.00000 -0.00297 -0.00297 2.16307 A22 1.95338 -0.00611 0.00000 -0.00627 -0.00627 1.94711 A23 2.16377 0.00900 0.00000 0.00924 0.00924 2.17300 A24 1.49543 0.02923 0.00000 0.03001 0.03001 1.52544 A25 3.00175 -0.00110 0.00000 -0.00113 -0.00113 3.00061 A26 2.10947 -0.00005 0.00000 -0.00017 -0.00020 2.10927 A27 2.09746 -0.00011 0.00000 -0.00009 -0.00007 2.09739 A28 2.07626 0.00016 0.00000 0.00026 0.00027 2.07653 A29 2.07567 0.00295 0.00000 0.00310 0.00313 2.07880 A30 2.12064 0.00228 0.00000 0.00240 0.00244 2.12308 A31 2.08688 -0.00523 0.00000 -0.00550 -0.00557 2.08130 A32 2.10834 0.00000 0.00000 -0.00010 -0.00013 2.10821 A33 2.10371 -0.00020 0.00000 -0.00021 -0.00019 2.10352 A34 2.07113 0.00020 0.00000 0.00030 0.00032 2.07145 A35 2.08855 0.00159 0.00000 0.00173 0.00177 2.09031 A36 2.10034 -0.00130 0.00000 -0.00151 -0.00153 2.09881 A37 2.09430 -0.00029 0.00000 -0.00022 -0.00024 2.09406 A38 2.08498 0.00210 0.00000 0.00233 0.00240 2.08738 A39 2.09905 -0.00106 0.00000 -0.00118 -0.00122 2.09783 A40 2.09916 -0.00103 0.00000 -0.00114 -0.00118 2.09798 A41 2.08815 0.00158 0.00000 0.00171 0.00174 2.08989 A42 2.10006 -0.00125 0.00000 -0.00145 -0.00147 2.09859 A43 2.09498 -0.00033 0.00000 -0.00026 -0.00028 2.09470 D1 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D2 1.06653 0.00105 0.00000 0.00175 0.00175 1.06829 D3 -1.06671 -0.00105 0.00000 -0.00175 -0.00175 -1.06846 D4 1.09740 0.00090 0.00000 0.00146 0.00146 1.09886 D5 -0.97757 0.00194 0.00000 0.00321 0.00322 -0.97436 D6 -3.11081 -0.00015 0.00000 -0.00029 -0.00029 -3.11110 D7 -1.09753 -0.00090 0.00000 -0.00146 -0.00146 -1.09899 D8 3.11069 0.00015 0.00000 0.00029 0.00029 3.11098 D9 0.97745 -0.00194 0.00000 -0.00321 -0.00322 0.97423 D10 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D11 -1.05963 -0.00048 0.00000 -0.00060 -0.00060 -1.06023 D12 1.05833 0.00048 0.00000 0.00060 0.00060 1.05893 D13 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D14 -1.08448 0.00052 0.00000 0.00085 0.00085 -1.08362 D15 1.08430 -0.00052 0.00000 -0.00085 -0.00085 1.08345 D16 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D17 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D18 1.06643 -0.00001 0.00000 -0.00002 -0.00002 1.06642 D19 -1.06671 0.00001 0.00000 0.00002 0.00002 -1.06669 D20 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D21 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D22 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D23 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D24 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D25 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D26 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D31 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D32 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D34 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D35 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D36 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D37 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D40 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D41 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D42 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D43 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D46 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D47 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D48 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D49 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.100707 0.000450 NO RMS Force 0.028247 0.000300 NO Maximum Displacement 0.212019 0.001800 NO RMS Displacement 0.070433 0.001200 NO Predicted change in Energy=-7.974661D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 18:17:27 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.210326 0.646363 -0.000603 2 6 0 5.745717 0.082980 0.000198 3 8 0 3.319386 -0.639141 -0.000417 4 8 0 6.608078 1.361080 -0.000134 5 6 0 8.093158 0.914724 0.000718 6 6 0 1.897784 -0.375197 -0.000226 7 16 0 1.171485 1.301844 -0.000289 8 16 0 0.898209 -1.969928 0.000049 9 80 0 -1.159579 -0.546198 0.000032 10 6 0 -3.068852 1.843588 -0.000004 11 6 0 -3.004704 0.377803 0.000011 12 6 0 -4.253326 -0.395042 0.000108 13 6 0 -5.566470 0.287159 0.000184 14 6 0 -5.626160 1.764600 0.000166 15 6 0 -4.371120 2.546147 0.000062 16 1 0 3.981166 1.241978 -0.942467 17 1 0 3.980459 1.242789 0.940572 18 1 0 5.929969 -0.534681 -0.938684 19 1 0 5.929320 -0.533767 0.939807 20 1 0 8.317668 0.305930 -0.937325 21 1 0 8.316960 0.307189 0.939747 22 1 0 8.686537 1.887244 0.000290 23 1 0 -2.123853 2.449736 -0.000072 24 1 0 -4.229178 -1.517153 0.000100 25 1 0 -6.518971 -0.314861 0.000266 26 1 0 -6.622081 2.291540 0.000228 27 1 0 -4.408363 3.672393 0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.635490 0.000000 3 O 1.564064 2.531510 0.000000 4 O 2.502007 1.541819 3.849205 0.000000 5 C 3.892095 2.490437 5.020299 1.550708 0.000000 6 C 2.528129 3.875115 1.445897 5.020112 6.328235 7 S 3.108732 4.733839 2.894979 5.436916 6.932491 8 S 4.220794 5.264292 2.762805 6.610463 7.751678 9 Hg 5.500735 6.933901 4.479929 7.998388 9.367360 10 C 7.376976 8.988681 6.853724 9.688952 11.200592 11 C 7.220027 8.755387 6.405333 9.662941 11.110843 12 C 8.527481 10.010464 7.576645 11.002458 12.415763 13 C 9.783392 11.314030 8.934006 12.221822 13.674037 14 C 9.899844 11.495540 9.262870 12.240891 13.745617 15 C 8.789220 10.412376 8.324057 11.042969 12.570591 16 H 1.137708 2.312042 2.205453 2.793357 4.231451 17 H 1.137705 2.312055 2.205479 2.793439 4.231459 18 H 2.287364 1.138839 2.776041 2.221400 2.768147 19 H 2.287361 1.138838 2.776128 2.221406 2.768069 20 H 4.226535 2.746559 5.172406 2.216836 1.140596 21 H 4.226552 2.746691 5.172542 2.216831 1.140597 22 H 4.645024 3.450186 5.932026 2.144024 1.139251 23 H 6.585892 8.217766 6.258595 8.799534 10.331679 24 H 8.712407 10.102424 7.599456 11.212955 12.560016 25 H 10.772268 12.271139 9.843699 13.233601 14.663771 26 H 10.956625 12.563446 10.364441 13.262838 14.779509 27 H 9.134476 10.769830 8.849149 11.256294 12.802062 6 7 8 9 10 6 C 0.000000 7 S 1.827560 0.000000 8 S 1.882105 3.283165 0.000000 9 Hg 3.062141 2.974746 2.502299 0.000000 10 C 5.439713 4.274803 5.502770 3.058823 0.000000 11 C 4.959980 4.277196 4.554621 2.063556 1.467188 12 C 6.151143 5.684012 5.386890 3.097438 2.532675 13 C 7.493584 6.813928 6.847373 4.484994 2.942884 14 C 7.822306 6.813378 7.517586 5.028930 2.558527 15 C 6.916170 5.680559 6.939796 4.458317 1.479693 16 H 2.800635 2.964051 4.550748 5.523870 7.138132 17 H 2.800092 2.962945 4.550429 5.523141 7.137117 18 H 4.143025 5.186192 5.315991 7.151434 9.355002 19 H 4.142715 5.185581 5.315805 7.150932 9.354259 20 H 6.523572 7.275838 7.817069 9.561536 11.528044 21 H 6.523420 7.275357 7.817042 9.561178 11.527375 22 H 7.155823 7.537818 8.691135 10.142368 11.755470 23 H 4.914653 3.489542 5.354091 3.147292 1.122693 24 H 6.232474 6.092118 5.147340 3.219502 3.555409 25 H 8.416971 7.858552 7.599592 5.364382 4.069670 26 H 8.927462 7.856154 8.643777 6.155622 3.581354 27 H 7.493362 6.062525 7.745676 5.324576 2.266896 11 12 13 14 15 11 C 0.000000 12 C 1.468451 0.000000 13 C 2.563369 1.479779 0.000000 14 C 2.965676 2.559048 1.478646 0.000000 15 C 2.562968 2.943547 2.555756 1.478493 0.000000 16 H 7.101933 8.448382 9.641454 9.667596 8.505874 17 H 7.101082 8.447614 9.640613 9.666632 8.504832 18 H 9.030070 10.227431 11.563953 11.819994 10.792830 19 H 9.029450 10.226856 11.563304 11.819245 10.792037 20 H 11.361332 12.625373 13.915767 14.051226 12.919079 21 H 11.360817 12.624902 13.915200 14.050532 12.918332 22 H 11.788279 13.139592 14.342541 14.313222 13.074270 23 H 2.251401 3.553508 4.065507 3.568692 2.249334 24 H 2.256146 1.122371 2.245861 3.566716 4.065778 25 H 3.581878 2.267062 1.126803 2.263022 3.577517 26 H 4.092408 3.581721 2.265360 1.126732 2.265315 27 H 3.581142 4.070388 3.577851 2.263338 1.126861 16 17 18 19 20 16 H 0.000000 17 H 1.883040 0.000000 18 H 2.637113 3.239073 0.000000 19 H 3.239064 2.637084 1.878492 0.000000 20 H 4.436379 4.818255 2.531350 3.151653 0.000000 21 H 4.818264 4.436280 3.151979 2.531408 1.877073 22 H 4.842073 4.842171 3.787619 3.787641 1.875030 23 H 6.294287 6.293184 8.640127 8.639344 10.700454 24 H 8.712692 8.712056 10.249627 10.249156 12.713212 25 H 10.656705 10.655913 12.486234 12.485616 14.879190 26 H 10.696686 10.695699 12.900505 12.899722 15.100256 27 H 8.785183 8.784072 11.200973 11.200118 13.197105 21 22 23 24 25 21 H 0.000000 22 H 1.875031 0.000000 23 H 10.699735 10.825014 0.000000 24 H 12.712857 13.356856 4.490947 0.000000 25 H 14.878656 15.364137 5.192307 2.586243 0.000000 26 H 15.099512 15.313955 4.501009 4.498014 2.608440 27 H 13.196268 13.216019 2.591115 5.192638 4.511414 26 27 26 H 0.000000 27 H 2.609080 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.181135 0.622867 -0.000605 2 6 0 5.718769 0.065634 0.000196 3 8 0 3.295348 -0.666193 -0.000420 4 8 0 6.576007 1.347176 -0.000136 5 6 0 8.062862 0.906769 0.000716 6 6 0 1.872701 -0.407941 -0.000228 7 16 0 1.139694 1.266179 -0.000291 8 16 0 0.879517 -2.006661 0.000046 9 80 0 -1.183953 -0.591179 0.000029 10 6 0 -3.102777 1.790945 -0.000006 11 6 0 -3.032762 0.325429 0.000009 12 6 0 -4.278281 -0.452408 0.000106 13 6 0 -5.594145 0.224532 0.000182 14 6 0 -5.659748 1.701722 0.000163 15 6 0 -4.407846 2.488286 0.000060 16 1 0 3.949593 1.217561 -0.942470 17 1 0 3.948883 1.218368 0.940569 18 1 0 5.905492 -0.551284 -0.938687 19 1 0 5.904839 -0.550372 0.939805 20 1 0 8.289807 0.298878 -0.937327 21 1 0 8.289093 0.300134 0.939745 22 1 0 8.652343 1.881655 0.000287 23 1 0 -2.160212 2.400871 -0.000074 24 1 0 -4.249641 -1.574413 0.000098 25 1 0 -6.544228 -0.381296 0.000264 26 1 0 -6.657770 2.224671 0.000225 27 1 0 -4.449598 3.614373 0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0283081 0.1118560 0.1010979 Leave Link 202 at Mon Feb 11 18:17:30 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1217.4618346579 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 18:17:32 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2884 LenP2D= 11033. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 261 261 261 261. Leave Link 302 at Mon Feb 11 18:17:37 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 18:17:39 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 9938.61793931442 Leave Link 401 at Mon Feb 11 18:17:55 2008, MaxMem= 222822400 cpu: 14.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1488.76670773383 DIIS: error= 3.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1488.76670773383 IErMin= 1 ErrMin= 3.19D-03 ErrMax= 3.19D-03 EMaxC= 1.00D-01 BMatC= 4.08D-03 BMatP= 4.08D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.165 Goal= None Shift= 0.000 GapD= 0.165 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.18D-04 MaxDP=1.16D-02 OVMax= 1.66D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.18D-04 CP: 1.00D+00 E= -1488.77087709941 Delta-E= -0.004169365573 Rises=F Damp=F DIIS: error= 2.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1488.77087709941 IErMin= 2 ErrMin= 2.19D-03 ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 1.34D-03 BMatP= 4.08D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: 0.308D+00 0.692D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.301D+00 0.699D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.92D-04 MaxDP=1.41D-02 DE=-4.17D-03 OVMax= 2.95D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.73D-04 CP: 1.00D+00 7.51D-01 E= -1488.77048195092 Delta-E= 0.000395148491 Rises=F Damp=F DIIS: error= 2.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1488.77087709941 IErMin= 2 ErrMin= 2.19D-03 ErrMax= 2.38D-03 EMaxC= 1.00D-01 BMatC= 1.63D-03 BMatP= 1.34D-03 IDIUse=3 WtCom= 1.70D-01 WtEn= 8.30D-01 Coeff-Com: 0.336D-01 0.518D+00 0.449D+00 Coeff-En: 0.000D+00 0.545D+00 0.455D+00 Coeff: 0.571D-02 0.540D+00 0.454D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.90D-04 MaxDP=1.24D-02 DE= 3.95D-04 OVMax= 2.16D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 8.97D-05 CP: 1.00D+00 9.05D-01 4.32D-01 E= -1488.77223652336 Delta-E= -0.001754572444 Rises=F Damp=F DIIS: error= 7.21D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1488.77223652336 IErMin= 4 ErrMin= 7.21D-04 ErrMax= 7.21D-04 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 1.34D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.21D-03 Coeff-Com: -0.124D-01 0.283D+00 0.300D+00 0.429D+00 Coeff-En: 0.000D+00 0.000D+00 0.378D-01 0.962D+00 Coeff: -0.123D-01 0.281D+00 0.298D+00 0.433D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=5.74D-05 MaxDP=3.11D-03 DE=-1.75D-03 OVMax= 3.56D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 9.08D-01 4.63D-01 4.30D-01 E= -1488.77241269514 Delta-E= -0.000176171779 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.77241269514 IErMin= 5 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 5.72D-06 BMatP= 1.58D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.835D-02 0.124D+00 0.144D+00 0.233D+00 0.508D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.834D-02 0.123D+00 0.144D+00 0.233D+00 0.508D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=1.09D-03 DE=-1.76D-04 OVMax= 1.17D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 9.10D-01 4.71D-01 4.81D-01 5.75D-01 E= -1488.77241788939 Delta-E= -0.000005194247 Rises=F Damp=F DIIS: error= 8.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.77241788939 IErMin= 6 ErrMin= 8.02D-05 ErrMax= 8.02D-05 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 5.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-02 0.289D-01 0.433D-01 0.735D-01 0.337D+00 0.520D+00 Coeff: -0.326D-02 0.289D-01 0.433D-01 0.735D-01 0.337D+00 0.520D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=6.10D-06 MaxDP=3.28D-04 DE=-5.19D-06 OVMax= 4.59D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.18D-06 CP: 1.00D+00 9.09D-01 4.79D-01 4.70D-01 6.57D-01 CP: 5.84D-01 E= -1488.77241942597 Delta-E= -0.000001536588 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.77241942597 IErMin= 7 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.418D-02 0.108D-01 0.186D-01 0.134D+00 0.298D+00 Coeff-Com: 0.536D+00 Coeff: -0.104D-02 0.418D-02 0.108D-01 0.186D-01 0.134D+00 0.298D+00 Coeff: 0.536D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=8.67D-05 DE=-1.54D-06 OVMax= 9.50D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.78D-07 CP: 1.00D+00 9.10D-01 4.79D-01 4.71D-01 6.73D-01 CP: 6.24D-01 6.73D-01 E= -1488.77241952760 Delta-E= -0.000000101627 Rises=F Damp=F DIIS: error= 7.37D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.77241952760 IErMin= 8 ErrMin= 7.37D-06 ErrMax= 7.37D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-03-0.954D-03 0.142D-02 0.267D-02 0.421D-01 0.121D+00 Coeff-Com: 0.297D+00 0.537D+00 Coeff: -0.238D-03-0.954D-03 0.142D-02 0.267D-02 0.421D-01 0.121D+00 Coeff: 0.297D+00 0.537D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=6.24D-07 MaxDP=3.92D-05 DE=-1.02D-07 OVMax= 5.59D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.04D-07 CP: 1.00D+00 9.10D-01 4.79D-01 4.73D-01 6.67D-01 CP: 6.47D-01 7.01D-01 6.34D-01 E= -1488.77241953761 Delta-E= -0.000000010004 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.77241953761 IErMin= 9 ErrMin= 3.47D-06 ErrMax= 3.47D-06 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-04-0.102D-02-0.367D-03-0.678D-03 0.913D-02 0.369D-01 Coeff-Com: 0.112D+00 0.331D+00 0.514D+00 Coeff: -0.217D-04-0.102D-02-0.367D-03-0.678D-03 0.913D-02 0.369D-01 Coeff: 0.112D+00 0.331D+00 0.514D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=1.34D-05 DE=-1.00D-08 OVMax= 1.85D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 9.10D-01 4.79D-01 4.73D-01 6.70D-01 CP: 6.42D-01 7.15D-01 7.28D-01 6.27D-01 E= -1488.77241953966 Delta-E= -0.000000002054 Rises=F Damp=F DIIS: error= 7.60D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.77241953966 IErMin=10 ErrMin= 7.60D-07 ErrMax= 7.60D-07 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-04-0.365D-03-0.347D-03-0.702D-03-0.970D-03 0.217D-02 Coeff-Com: 0.124D-01 0.902D-01 0.257D+00 0.640D+00 Coeff: 0.183D-04-0.365D-03-0.347D-03-0.702D-03-0.970D-03 0.217D-02 Coeff: 0.124D-01 0.902D-01 0.257D+00 0.640D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=6.58D-08 MaxDP=4.91D-06 DE=-2.05D-09 OVMax= 4.91D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.11D-08 CP: 1.00D+00 9.10D-01 4.79D-01 4.72D-01 6.70D-01 CP: 6.44D-01 7.18D-01 7.33D-01 6.76D-01 6.62D-01 E= -1488.77241953970 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1488.77241953970 IErMin=11 ErrMin= 3.67D-07 ErrMax= 3.67D-07 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-04-0.129D-03-0.169D-03-0.364D-03-0.127D-02-0.166D-02 Coeff-Com: -0.251D-02 0.211D-01 0.101D+00 0.385D+00 0.499D+00 Coeff: 0.130D-04-0.129D-03-0.169D-03-0.364D-03-0.127D-02-0.166D-02 Coeff: -0.251D-02 0.211D-01 0.101D+00 0.385D+00 0.499D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=1.04D-06 DE=-4.37D-11 OVMax= 2.46D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 9.10D-01 4.79D-01 4.73D-01 6.70D-01 CP: 6.45D-01 7.18D-01 7.37D-01 6.88D-01 7.46D-01 CP: 6.50D-01 E= -1488.77241953997 Delta-E= -0.000000000265 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.77241953997 IErMin=12 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 3.59D-12 BMatP= 2.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D-05-0.349D-04-0.649D-04-0.154D-03-0.764D-03-0.150D-02 Coeff-Com: -0.348D-02 0.849D-03 0.300D-01 0.168D+00 0.323D+00 0.484D+00 Coeff: 0.633D-05-0.349D-04-0.649D-04-0.154D-03-0.764D-03-0.150D-02 Coeff: -0.348D-02 0.849D-03 0.300D-01 0.168D+00 0.323D+00 0.484D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=9.86D-09 MaxDP=5.90D-07 DE=-2.65D-10 OVMax= 7.69D-07 SCF Done: E(RB+HF-LYP) = -1488.77241954 A.U. after 12 cycles Convg = 0.9862D-08 -V/T = 2.0819 S**2 = 0.0000 KE= 1.376016652389D+03 PE=-5.900047695602D+03 EE= 1.817796789015D+03 Leave Link 502 at Mon Feb 11 18:24:23 2008, MaxMem= 222822400 cpu: 386.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2884 LenP2D= 11033. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 18:24:28 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 18:24:30 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 18:26:37 2008, MaxMem= 222822400 cpu: 125.0 (Enter D:\g03w\l716.exe) Dipole = 4.19062500D-01-1.53211893D-01 4.25312652D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011936276 -0.022650280 0.000012660 2 6 -0.011828561 0.037154202 -0.000023514 3 8 -0.054989263 0.052414312 0.000008919 4 8 0.022036837 -0.067895663 0.000044759 5 6 -0.028709464 0.014625854 -0.000019415 6 6 0.028329060 0.001388400 -0.000007870 7 16 0.027436056 -0.061792371 0.000002043 8 16 0.027402649 0.049307047 -0.000007996 9 80 0.009533799 -0.009900494 -0.000000964 10 6 -0.035603412 -0.007359810 0.000001296 11 6 -0.055463102 0.029384427 0.000005685 12 6 -0.013798652 0.033581539 -0.000001951 13 6 0.032652959 0.022845066 -0.000001970 14 6 0.035220838 -0.018528260 -0.000002537 15 6 -0.000634072 -0.039700260 0.000001110 16 1 0.005493104 -0.015092868 0.024668769 17 1 0.005513632 -0.015115150 -0.024651622 18 1 -0.002618971 0.014049272 0.021816328 19 1 -0.002604439 0.014028180 -0.021831341 20 1 -0.005212193 0.014034030 0.022064746 21 1 -0.005195349 0.014004054 -0.022088153 22 1 -0.015070440 -0.024920956 0.000011261 23 1 -0.019612419 -0.012617889 0.000001436 24 1 -0.000351162 0.023289675 0.000001254 25 1 0.022026924 0.013253280 -0.000002254 26 1 0.022751689 -0.012052249 -0.000001525 27 1 0.001357676 -0.025733086 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.067895663 RMS 0.022931113 Leave Link 716 at Mon Feb 11 18:26:39 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082552406 RMS 0.021816714 Search for a local minimum. Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Iteration 1 RMS(Cart)= 0.09963616 RMS(Int)= 0.00054144 Iteration 2 RMS(Cart)= 0.00280079 RMS(Int)= 0.00005538 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00005538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09063 -0.05138 -0.10503 0.00000 -0.10503 2.98560 R2 2.95565 -0.04602 -0.08309 0.00000 -0.08309 2.87257 R3 2.14996 -0.02943 -0.05359 0.00000 -0.05359 2.09636 R4 2.14995 -0.02943 -0.05359 0.00000 -0.05359 2.09636 R5 2.91362 -0.05956 -0.10294 0.00000 -0.10294 2.81067 R6 2.15209 -0.02603 -0.04844 0.00000 -0.04844 2.10365 R7 2.15209 -0.02603 -0.04844 0.00000 -0.04844 2.10365 R8 2.73235 -0.08255 -0.12360 0.00000 -0.12360 2.60875 R9 2.93041 -0.05700 -0.09885 0.00000 -0.09885 2.83156 R10 2.15541 -0.02666 -0.04929 0.00000 -0.04929 2.10612 R11 2.15542 -0.02666 -0.04929 0.00000 -0.04929 2.10613 R12 2.15287 -0.02912 -0.05335 0.00000 -0.05335 2.09952 R13 3.45359 -0.06761 -0.12702 0.00000 -0.12702 3.32657 R14 3.55666 -0.05233 -0.10318 0.00000 -0.10318 3.45348 R15 4.72866 -0.00043 0.00277 0.00000 0.00277 4.73143 R16 3.89956 0.01310 0.02812 0.00000 0.02812 3.92767 R17 2.77258 -0.05157 -0.08982 0.00000 -0.08995 2.68264 R18 2.79621 -0.06407 -0.11299 0.00000 -0.11299 2.68322 R19 2.12158 -0.02332 -0.04238 0.00000 -0.04238 2.07920 R20 2.77497 -0.05202 -0.09031 0.00000 -0.09044 2.68453 R21 2.79638 -0.06419 -0.11320 0.00000 -0.11320 2.68318 R22 2.12097 -0.02329 -0.04232 0.00000 -0.04232 2.07865 R23 2.79424 -0.06446 -0.11414 0.00000 -0.11401 2.68022 R24 2.12935 -0.02570 -0.04673 0.00000 -0.04673 2.08262 R25 2.79395 -0.06457 -0.11427 0.00000 -0.11415 2.67980 R26 2.12921 -0.02575 -0.04690 0.00000 -0.04690 2.08231 R27 2.12946 -0.02576 -0.04687 0.00000 -0.04687 2.08259 A1 1.82518 -0.00364 -0.01083 0.00000 -0.01082 1.81435 A2 1.94963 0.00117 0.00328 0.00000 0.00327 1.95291 A3 1.94965 0.00117 0.00328 0.00000 0.00327 1.95293 A4 1.89193 0.00102 0.00217 0.00000 0.00218 1.89411 A5 1.89197 0.00102 0.00218 0.00000 0.00218 1.89415 A6 1.94949 -0.00088 -0.00072 0.00000 -0.00074 1.94875 A7 1.81268 -0.00093 -0.00648 0.00000 -0.00647 1.80621 A8 1.91592 0.00162 0.00455 0.00000 0.00453 1.92045 A9 1.91592 0.00162 0.00455 0.00000 0.00453 1.92045 A10 1.93791 -0.00060 -0.00097 0.00000 -0.00096 1.93695 A11 1.93792 -0.00059 -0.00097 0.00000 -0.00096 1.93696 A12 1.93949 -0.00102 -0.00077 0.00000 -0.00080 1.93869 A13 1.99328 0.00452 -0.00955 0.00000 -0.00955 1.98373 A14 1.87238 0.00373 -0.00335 0.00000 -0.00335 1.86903 A15 1.91951 0.00004 -0.00160 0.00000 -0.00161 1.91790 A16 1.91950 0.00004 -0.00160 0.00000 -0.00160 1.91790 A17 1.82667 0.00026 -0.00373 0.00000 -0.00373 1.82294 A18 1.93281 -0.00033 0.00165 0.00000 0.00165 1.93445 A19 1.93136 0.00001 0.00248 0.00000 0.00247 1.93384 A20 1.93136 0.00001 0.00248 0.00000 0.00247 1.93384 A21 2.16307 0.00121 -0.00420 0.00000 -0.00420 2.15887 A22 1.94711 -0.00456 -0.00887 0.00000 -0.00887 1.93825 A23 2.17300 0.00335 0.01306 0.00000 0.01306 2.18607 A24 1.52544 0.01760 0.04244 0.00000 0.04244 1.56787 A25 3.00061 0.00125 -0.00160 0.00000 -0.00160 2.99901 A26 2.10927 -0.00068 -0.00029 0.00000 -0.00042 2.10885 A27 2.09739 0.00031 -0.00010 0.00000 -0.00003 2.09735 A28 2.07653 0.00037 0.00039 0.00000 0.00045 2.07698 A29 2.07880 0.00227 0.00443 0.00000 0.00456 2.08336 A30 2.12308 0.00126 0.00345 0.00000 0.00358 2.12666 A31 2.08130 -0.00353 -0.00788 0.00000 -0.00814 2.07316 A32 2.10821 -0.00067 -0.00019 0.00000 -0.00031 2.10790 A33 2.10352 0.00018 -0.00027 0.00000 -0.00021 2.10332 A34 2.07145 0.00049 0.00045 0.00000 0.00052 2.07197 A35 2.09031 0.00157 0.00250 0.00000 0.00263 2.09295 A36 2.09881 -0.00138 -0.00216 0.00000 -0.00223 2.09658 A37 2.09406 -0.00019 -0.00034 0.00000 -0.00040 2.09366 A38 2.08738 0.00183 0.00339 0.00000 0.00365 2.09103 A39 2.09783 -0.00093 -0.00172 0.00000 -0.00185 2.09598 A40 2.09798 -0.00090 -0.00167 0.00000 -0.00180 2.09618 A41 2.08989 0.00148 0.00247 0.00000 0.00259 2.09249 A42 2.09859 -0.00128 -0.00207 0.00000 -0.00214 2.09646 A43 2.09470 -0.00020 -0.00039 0.00000 -0.00046 2.09424 D1 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D2 1.06829 0.00042 0.00248 0.00000 0.00249 1.07078 D3 -1.06846 -0.00042 -0.00248 0.00000 -0.00249 -1.07096 D4 1.09886 0.00032 0.00207 0.00000 0.00208 1.10094 D5 -0.97436 0.00075 0.00455 0.00000 0.00457 -0.96978 D6 -3.11110 -0.00010 -0.00041 0.00000 -0.00042 -3.11152 D7 -1.09899 -0.00032 -0.00207 0.00000 -0.00208 -1.10106 D8 3.11098 0.00010 0.00041 0.00000 0.00042 3.11140 D9 0.97423 -0.00075 -0.00455 0.00000 -0.00457 0.96966 D10 3.14096 0.00000 0.00000 0.00000 0.00000 3.14097 D11 -1.06023 -0.00007 -0.00085 0.00000 -0.00085 -1.06108 D12 1.05893 0.00007 0.00085 0.00000 0.00085 1.05979 D13 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D14 -1.08362 0.00109 0.00120 0.00000 0.00121 -1.08241 D15 1.08345 -0.00109 -0.00120 0.00000 -0.00121 1.08224 D16 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D17 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D18 1.06642 -0.00018 -0.00002 0.00000 -0.00002 1.06639 D19 -1.06669 0.00018 0.00003 0.00000 0.00003 -1.06666 D20 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D21 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D22 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D23 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D24 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D25 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D26 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D31 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D32 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D34 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D35 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D36 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D37 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D41 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D42 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D43 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D46 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D47 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D48 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D49 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.082552 0.000450 NO RMS Force 0.021817 0.000300 NO Maximum Displacement 0.292618 0.001800 NO RMS Displacement 0.099703 0.001200 NO Predicted change in Energy=-7.954416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 18:26:41 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.214472 0.669541 -0.000589 2 6 0 5.683244 0.087448 0.000196 3 8 0 3.330156 -0.566856 -0.000399 4 8 0 6.538625 1.304214 -0.000131 5 6 0 7.963528 0.840702 0.000703 6 6 0 1.979406 -0.281851 -0.000226 7 16 0 1.326245 1.352836 -0.000307 8 16 0 0.984939 -1.815082 0.000058 9 80 0 -1.111667 -0.446475 0.000038 10 6 0 -3.104849 1.846193 -0.000010 11 6 0 -2.995890 0.430791 0.000019 12 6 0 -4.184790 -0.346771 0.000125 13 6 0 -5.460521 0.276573 0.000195 14 6 0 -5.556397 1.691642 0.000162 15 6 0 -4.376382 2.478114 0.000051 16 1 0 4.001934 1.254745 -0.918749 17 1 0 4.001255 1.255562 0.916887 18 1 0 5.853370 -0.519586 -0.917295 19 1 0 5.852747 -0.518666 0.918410 20 1 0 8.167754 0.241251 -0.916407 21 1 0 8.167081 0.242506 0.918781 22 1 0 8.559923 1.778079 0.000280 23 1 0 -2.198868 2.470522 -0.000086 24 1 0 -4.133468 -1.445547 0.000130 25 1 0 -6.375964 -0.337050 0.000284 26 1 0 -6.544973 2.178396 0.000220 27 1 0 -4.447343 3.577887 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579913 0.000000 3 O 1.520097 2.442363 0.000000 4 O 2.409252 1.487345 3.714186 0.000000 5 C 3.752961 2.401476 4.842454 1.498397 0.000000 6 C 2.429129 3.722203 1.380490 4.827222 6.088500 7 S 2.967954 4.537031 2.775045 5.212607 6.657013 8 S 4.074707 5.068895 2.656710 6.369728 7.466853 9 Hg 5.441806 6.815856 4.443454 7.848049 9.166024 10 C 7.413297 8.962352 6.872561 9.658692 11.113954 11 C 7.214313 8.685922 6.404229 9.574437 10.967081 12 C 8.460525 9.877582 7.518167 10.849764 12.206216 13 C 9.682970 11.145370 8.831046 12.043070 13.435897 14 C 9.824183 11.353544 9.169059 12.101226 13.546678 15 C 8.779163 10.339794 8.286287 10.977951 12.448072 16 H 1.109348 2.243623 2.147762 2.698353 4.087916 17 H 1.109344 2.243635 2.147789 2.698432 4.087923 18 H 2.222692 1.113204 2.685059 2.153372 2.673176 19 H 2.222688 1.113204 2.685144 2.153379 2.673100 20 H 4.080514 2.652661 4.989436 2.150236 1.114513 21 H 4.080530 2.652789 4.989570 2.150231 1.114514 22 H 4.484618 3.336692 5.731421 2.076101 1.111019 23 H 6.661416 8.234484 6.308388 8.814990 10.292259 24 H 8.611719 9.935689 7.515170 11.020652 12.311144 25 H 10.638165 12.066677 9.708840 13.018462 14.387777 26 H 10.864727 12.405698 10.249613 13.112769 14.570039 27 H 9.137041 10.715034 8.812966 11.218782 12.709127 6 7 8 9 10 6 C 0.000000 7 S 1.760347 0.000000 8 S 1.827502 3.186251 0.000000 9 Hg 3.095454 3.030005 2.503765 0.000000 10 C 5.511644 4.458474 5.489198 3.037943 0.000000 11 C 5.026075 4.419390 4.570661 2.078434 1.419590 12 C 6.164538 5.767162 5.374200 3.074739 2.444456 13 C 7.460855 6.871574 6.776354 4.408552 2.830706 14 C 7.789930 6.890976 7.422007 4.932258 2.456415 15 C 6.929173 5.812589 6.868427 4.383102 1.419901 16 H 2.701005 2.830631 4.401170 5.466922 7.190289 17 H 2.700483 2.829556 4.400863 5.466216 7.189315 18 H 3.988123 4.984144 5.120690 7.025567 9.310640 19 H 3.987824 4.983551 5.120510 7.025075 9.309918 20 H 6.277633 6.991503 7.527367 9.349893 11.423100 21 H 6.277487 6.991038 7.527343 9.349543 11.422452 22 H 6.895398 7.246167 8.383984 9.924127 11.664971 23 H 5.003352 3.698059 5.338822 3.113017 1.100267 24 H 6.222654 6.135097 5.131729 3.182676 3.448712 25 H 8.355553 7.885413 7.507827 5.265434 3.932778 26 H 8.872308 7.914393 8.523346 6.034133 3.456127 27 H 7.496711 6.187501 7.654659 5.227066 2.191131 11 12 13 14 15 11 C 0.000000 12 C 1.420593 0.000000 13 C 2.469451 1.419876 0.000000 14 C 2.854110 2.456916 1.418314 0.000000 15 C 2.469269 2.831375 2.454005 1.418089 0.000000 16 H 7.105812 8.392355 9.557161 9.612334 8.516865 17 H 7.104993 8.391618 9.556356 9.611413 8.515868 18 H 8.947294 10.081477 11.378918 11.658218 10.699325 19 H 8.946691 10.080919 11.378293 11.657496 10.698558 20 H 11.202799 12.400449 13.659110 13.830982 12.774928 21 H 11.202299 12.399996 13.658569 13.830319 12.774211 22 H 11.634088 12.920630 14.100616 14.116585 12.955232 23 H 2.189919 3.446886 3.930877 3.446688 2.177527 24 H 2.194250 1.099975 2.174113 3.444806 3.931174 25 H 3.466191 2.191196 1.102075 2.187986 3.453039 26 H 3.956023 3.456434 2.189285 1.101913 2.189205 27 H 3.465679 3.933431 3.453289 2.188132 1.102060 16 17 18 19 20 16 H 0.000000 17 H 1.835637 0.000000 18 H 2.564385 3.153681 0.000000 19 H 3.153672 2.564354 1.835705 0.000000 20 H 4.287334 4.663637 2.436237 3.050129 0.000000 21 H 4.663647 4.287237 3.050446 2.436294 1.835189 22 H 4.679077 4.679172 3.666966 3.666989 1.831926 23 H 6.385295 6.384237 8.638319 8.637556 10.643127 24 H 8.620944 8.620334 10.071545 10.071089 12.450117 25 H 10.539411 10.538655 12.265068 12.264473 14.584049 26 H 10.627082 10.626139 12.721629 12.720875 14.867988 27 H 8.810868 8.809804 11.123643 11.122816 13.081041 21 22 23 24 25 21 H 0.000000 22 H 1.831927 0.000000 23 H 10.642428 10.781051 0.000000 24 H 12.449778 13.096334 4.367869 0.000000 25 H 14.583542 15.084910 5.032951 2.501510 0.000000 26 H 14.867278 15.110200 4.355912 4.352967 2.521118 27 H 13.080237 13.131195 2.506372 5.033231 4.364209 26 27 26 H 0.000000 27 H 2.521632 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.144709 0.611812 -0.000595 2 6 0 5.618733 0.043150 0.000191 3 8 0 3.271715 -0.632605 -0.000404 4 8 0 6.462972 1.267673 -0.000136 5 6 0 7.892047 0.817186 0.000697 6 6 0 1.918421 -0.359942 -0.000231 7 16 0 1.250365 1.268715 -0.000312 8 16 0 0.937990 -1.902186 0.000052 9 80 0 -1.171021 -0.552773 0.000033 10 6 0 -3.185047 1.721606 -0.000015 11 6 0 -3.063173 0.307257 0.000013 12 6 0 -4.244926 -0.481124 0.000120 13 6 0 -5.526294 0.130549 0.000189 14 6 0 -5.635082 1.544684 0.000156 15 6 0 -4.462295 2.341894 0.000046 16 1 0 3.926838 1.195051 -0.918755 17 1 0 3.926152 1.195862 0.916882 18 1 0 5.794393 -0.562306 -0.917300 19 1 0 5.793761 -0.561392 0.918405 20 1 0 8.101736 0.219625 -0.916413 21 1 0 8.101052 0.220873 0.918776 22 1 0 8.479861 1.759968 0.000275 23 1 0 -2.284802 2.354178 -0.000092 24 1 0 -4.183577 -1.579387 0.000125 25 1 0 -6.436098 -0.491405 0.000279 26 1 0 -6.628060 2.022394 0.000215 27 1 0 -4.543291 3.440974 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1412850 0.1139432 0.1038168 Leave Link 202 at Mon Feb 11 18:26:43 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1241.2689785556 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 18:26:45 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2901 LenP2D= 11221. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 262 262 262 262. Leave Link 302 at Mon Feb 11 18:26:50 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 18:26:52 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 9937.54291931618 Leave Link 401 at Mon Feb 11 18:27:07 2008, MaxMem= 222822400 cpu: 13.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1488.83453564206 DIIS: error= 4.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1488.83453564206 IErMin= 1 ErrMin= 4.53D-03 ErrMax= 4.53D-03 EMaxC= 1.00D-01 BMatC= 9.14D-03 BMatP= 9.14D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.162 Goal= None Shift= 0.000 GapD= 0.162 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.37D-04 MaxDP=1.76D-02 OVMax= 2.35D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.37D-04 CP: 1.00D+00 E= -1488.84329425654 Delta-E= -0.008758614488 Rises=F Damp=F DIIS: error= 2.90D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1488.84329425654 IErMin= 2 ErrMin= 2.90D-03 ErrMax= 2.90D-03 EMaxC= 1.00D-01 BMatC= 3.09D-03 BMatP= 9.14D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 Coeff-Com: 0.315D+00 0.685D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.306D+00 0.694D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=4.26D-04 MaxDP=1.84D-02 DE=-8.76D-03 OVMax= 3.99D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.00D-04 CP: 1.00D+00 7.72D-01 E= -1488.84324499240 Delta-E= 0.000049264147 Rises=F Damp=F DIIS: error= 4.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1488.84329425654 IErMin= 2 ErrMin= 2.90D-03 ErrMax= 4.02D-03 EMaxC= 1.00D-01 BMatC= 3.01D-03 BMatP= 3.09D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.02D-02 Coeff-Com: 0.291D-01 0.492D+00 0.479D+00 Coeff-En: 0.000D+00 0.503D+00 0.497D+00 Coeff: 0.279D-01 0.492D+00 0.480D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.76D-04 MaxDP=1.65D-02 DE= 4.93D-05 OVMax= 2.98D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.26D-04 CP: 1.00D+00 9.13D-01 4.30D-01 E= -1488.84637737377 Delta-E= -0.003132381375 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1488.84637737377 IErMin= 4 ErrMin= 1.36D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 3.29D-04 BMatP= 3.01D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: -0.113D-01 0.257D+00 0.325D+00 0.429D+00 Coeff-En: 0.000D+00 0.000D+00 0.651D-01 0.935D+00 Coeff: -0.112D-01 0.253D+00 0.322D+00 0.436D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=8.21D-05 MaxDP=4.72D-03 DE=-3.13D-03 OVMax= 6.06D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.52D-05 CP: 1.00D+00 9.08D-01 4.85D-01 4.37D-01 E= -1488.84673433632 Delta-E= -0.000356962545 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.84673433632 IErMin= 5 ErrMin= 1.64D-04 ErrMax= 1.64D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 3.29D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.761D-02 0.107D+00 0.152D+00 0.233D+00 0.515D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.760D-02 0.107D+00 0.152D+00 0.233D+00 0.516D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=1.37D-03 DE=-3.57D-04 OVMax= 1.79D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.36D-05 CP: 1.00D+00 9.10D-01 4.92D-01 4.89D-01 6.03D-01 E= -1488.84674438734 Delta-E= -0.000010051027 Rises=F Damp=F DIIS: error= 9.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.84674438734 IErMin= 6 ErrMin= 9.87D-05 ErrMax= 9.87D-05 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-02 0.222D-01 0.419D-01 0.698D-01 0.326D+00 0.543D+00 Coeff: -0.280D-02 0.222D-01 0.419D-01 0.698D-01 0.326D+00 0.543D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=7.94D-06 MaxDP=4.07D-04 DE=-1.01D-05 OVMax= 6.35D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.23D-06 CP: 1.00D+00 9.10D-01 4.99D-01 4.77D-01 6.75D-01 CP: 6.06D-01 E= -1488.84674683216 Delta-E= -0.000002444815 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.84674683216 IErMin= 7 ErrMin= 2.65D-05 ErrMax= 2.65D-05 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 2.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.878D-03 0.279D-02 0.101D-01 0.179D-01 0.129D+00 0.301D+00 Coeff-Com: 0.541D+00 Coeff: -0.878D-03 0.279D-02 0.101D-01 0.179D-01 0.129D+00 0.301D+00 Coeff: 0.541D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=1.01D-04 DE=-2.44D-06 OVMax= 1.77D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 9.10D-01 4.99D-01 4.80D-01 6.85D-01 CP: 6.52D-01 6.60D-01 E= -1488.84674699815 Delta-E= -0.000000165995 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.84674699815 IErMin= 8 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-03-0.871D-03 0.130D-02 0.293D-02 0.398D-01 0.118D+00 Coeff-Com: 0.297D+00 0.542D+00 Coeff: -0.205D-03-0.871D-03 0.130D-02 0.293D-02 0.398D-01 0.118D+00 Coeff: 0.297D+00 0.542D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=7.47D-07 MaxDP=3.84D-05 DE=-1.66D-07 OVMax= 6.22D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.14D-07 CP: 1.00D+00 9.10D-01 4.99D-01 4.81D-01 6.84D-01 CP: 6.64D-01 7.00D-01 6.40D-01 E= -1488.84674701371 Delta-E= -0.000000015553 Rises=F Damp=F DIIS: error= 4.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.84674701371 IErMin= 9 ErrMin= 4.23D-06 ErrMax= 4.23D-06 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-04-0.822D-03-0.317D-03-0.251D-03 0.994D-02 0.380D-01 Coeff-Com: 0.116D+00 0.327D+00 0.511D+00 Coeff: -0.258D-04-0.822D-03-0.317D-03-0.251D-03 0.994D-02 0.380D-01 Coeff: 0.116D+00 0.327D+00 0.511D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=1.64D-05 DE=-1.56D-08 OVMax= 2.21D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 9.10D-01 4.99D-01 4.81D-01 6.85D-01 CP: 6.63D-01 7.09D-01 7.32D-01 6.09D-01 E= -1488.84674701673 Delta-E= -0.000000003020 Rises=F Damp=F DIIS: error= 9.66D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.84674701673 IErMin=10 ErrMin= 9.66D-07 ErrMax= 9.66D-07 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 2.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-04-0.279D-03-0.318D-03-0.538D-03-0.491D-03 0.286D-02 Coeff-Com: 0.156D-01 0.908D-01 0.279D+00 0.614D+00 Coeff: 0.123D-04-0.279D-03-0.318D-03-0.538D-03-0.491D-03 0.286D-02 Coeff: 0.156D-01 0.908D-01 0.279D+00 0.614D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=8.18D-08 MaxDP=6.57D-06 DE=-3.02D-09 OVMax= 5.16D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.10D-08 CP: 1.00D+00 9.10D-01 4.99D-01 4.80D-01 6.85D-01 CP: 6.63D-01 7.13D-01 7.37D-01 6.57D-01 6.85D-01 E= -1488.84674701693 Delta-E= -0.000000000201 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1488.84674701693 IErMin=11 ErrMin= 3.13D-07 ErrMax= 3.13D-07 EMaxC= 1.00D-01 BMatC= 3.81D-11 BMatP= 2.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-04-0.917D-04-0.160D-03-0.302D-03-0.112D-02-0.161D-02 Coeff-Com: -0.191D-02 0.179D-01 0.111D+00 0.362D+00 0.514D+00 Coeff: 0.103D-04-0.917D-04-0.160D-03-0.302D-03-0.112D-02-0.161D-02 Coeff: -0.191D-02 0.179D-01 0.111D+00 0.362D+00 0.514D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=1.98D-06 DE=-2.01D-10 OVMax= 2.95D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 9.10D-01 4.99D-01 4.81D-01 6.85D-01 CP: 6.64D-01 7.12D-01 7.38D-01 6.80D-01 7.36D-01 CP: 6.95D-01 E= -1488.84674701715 Delta-E= -0.000000000221 Rises=F Damp=F DIIS: error= 8.20D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.84674701715 IErMin=12 ErrMin= 8.20D-08 ErrMax= 8.20D-08 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 3.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-05-0.213D-04-0.567D-04-0.121D-03-0.637D-03-0.132D-02 Coeff-Com: -0.289D-02-0.829D-03 0.323D-01 0.142D+00 0.290D+00 0.541D+00 Coeff: 0.465D-05-0.213D-04-0.567D-04-0.121D-03-0.637D-03-0.132D-02 Coeff: -0.289D-02-0.829D-03 0.323D-01 0.142D+00 0.290D+00 0.541D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=7.52D-07 DE=-2.21D-10 OVMax= 7.49D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 6.60D-09 CP: 1.00D+00 9.10D-01 4.99D-01 4.81D-01 6.85D-01 CP: 6.64D-01 7.13D-01 7.39D-01 6.84D-01 7.56D-01 CP: 7.25D-01 6.81D-01 E= -1488.84674701717 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 2.56D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1488.84674701717 IErMin=13 ErrMin= 2.56D-08 ErrMax= 2.56D-08 EMaxC= 1.00D-01 BMatC= 2.58D-13 BMatP= 3.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-06 0.451D-05-0.898D-06-0.846D-05-0.129D-03-0.371D-03 Coeff-Com: -0.112D-02-0.332D-02-0.162D-02 0.146D-01 0.567D-01 0.256D+00 Coeff-Com: 0.679D+00 Coeff: 0.561D-06 0.451D-05-0.898D-06-0.846D-05-0.129D-03-0.371D-03 Coeff: -0.112D-02-0.332D-02-0.162D-02 0.146D-01 0.567D-01 0.256D+00 Coeff: 0.679D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=2.28D-07 DE=-2.36D-11 OVMax= 2.45D-07 SCF Done: E(RB+HF-LYP) = -1488.84674702 A.U. after 13 cycles Convg = 0.3223D-08 -V/T = 2.0807 S**2 = 0.0000 KE= 1.377633934976D+03 PE=-5.948989534615D+03 EE= 1.841239874066D+03 Leave Link 502 at Mon Feb 11 18:34:14 2008, MaxMem= 222822400 cpu: 425.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2901 LenP2D= 11221. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 18:34:19 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 18:34:21 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 18:36:31 2008, MaxMem= 222822400 cpu: 128.0 (Enter D:\g03w\l716.exe) Dipole = 2.95880350D-01-1.50438608D-01 3.98033202D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012647043 -0.029883062 0.000013911 2 6 -0.010519631 0.039260867 -0.000025332 3 8 -0.032114632 0.041460385 0.000005245 4 8 0.018243762 -0.051414402 0.000034906 5 6 -0.027481791 0.018038604 -0.000020959 6 6 0.010990096 -0.002899098 -0.000005160 7 16 0.011914079 -0.040679527 0.000001376 8 16 0.015869746 0.033007850 -0.000005286 9 80 0.009278226 -0.008443812 -0.000001165 10 6 -0.008933023 0.000637871 -0.000000481 11 6 -0.023071161 0.012275864 0.000004087 12 6 -0.005357625 0.006516474 -0.000002151 13 6 0.009034066 0.007325434 -0.000000238 14 6 0.008984634 -0.004392787 -0.000000881 15 6 -0.000279445 -0.011369202 0.000000492 16 1 0.002619096 -0.005802048 0.011652046 17 1 0.002631333 -0.005814545 -0.011645088 18 1 -0.000350459 0.004427321 0.009717681 19 1 -0.000344545 0.004417995 -0.009721941 20 1 -0.000488768 0.005675373 0.009962278 21 1 -0.000481356 0.005661230 -0.009971026 22 1 -0.004360353 -0.012334107 0.000007128 23 1 -0.007520806 -0.005014425 0.000000691 24 1 -0.000307120 0.008966777 0.000001170 25 1 0.008947796 0.005170803 -0.000001267 26 1 0.009171066 -0.004529567 -0.000000644 27 1 0.001279772 -0.010266265 0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.051414402 RMS 0.013892042 Leave Link 716 at Mon Feb 11 18:36:33 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042196571 RMS 0.010755747 Search for a local minimum. Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00349 0.00473 0.00478 Eigenvalues --- 0.00480 0.00481 0.00484 0.00532 0.00596 Eigenvalues --- 0.00625 0.00628 0.00721 0.05391 0.05625 Eigenvalues --- 0.05701 0.05801 0.09873 0.10214 0.10473 Eigenvalues --- 0.10663 0.12413 0.13050 0.13115 0.15938 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17125 0.18107 0.19190 Eigenvalues --- 0.20356 0.21997 0.22000 0.22002 0.22031 Eigenvalues --- 0.22941 0.23457 0.24294 0.24883 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25044 Eigenvalues --- 0.25568 0.27903 0.27914 0.27947 0.28024 Eigenvalues --- 0.28039 0.28093 0.28176 0.28880 0.29213 Eigenvalues --- 0.29222 0.29224 0.29617 0.29764 0.29802 Eigenvalues --- 0.30227 0.30923 0.32033 0.32779 0.39366 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.03988989D-02. Quartic linear search produced a step of 0.64394. Iteration 1 RMS(Cart)= 0.14013794 RMS(Int)= 0.00358368 Iteration 2 RMS(Cart)= 0.01225223 RMS(Int)= 0.00009240 Iteration 3 RMS(Cart)= 0.00002538 RMS(Int)= 0.00009193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98560 -0.02902 -0.06763 -0.05567 -0.12330 2.86230 R2 2.87257 -0.02719 -0.05350 -0.05130 -0.10480 2.76777 R3 2.09636 -0.01321 -0.03451 -0.00674 -0.04125 2.05512 R4 2.09636 -0.01321 -0.03451 -0.00674 -0.04126 2.05510 R5 2.81067 -0.03651 -0.06629 -0.07254 -0.13883 2.67185 R6 2.10365 -0.01048 -0.03119 0.00062 -0.03057 2.07308 R7 2.10365 -0.01048 -0.03119 0.00062 -0.03057 2.07308 R8 2.60875 -0.04196 -0.07959 -0.04256 -0.12215 2.48660 R9 2.83156 -0.03647 -0.06366 -0.07989 -0.14355 2.68801 R10 2.10612 -0.01134 -0.03174 -0.00265 -0.03438 2.07174 R11 2.10613 -0.01134 -0.03174 -0.00265 -0.03439 2.07174 R12 2.09952 -0.01275 -0.03435 -0.00490 -0.03926 2.06027 R13 3.32657 -0.04220 -0.08179 -0.09883 -0.18062 3.14595 R14 3.45348 -0.03440 -0.06645 -0.09725 -0.16369 3.28979 R15 4.73143 -0.00272 0.00178 -0.02956 -0.02778 4.70366 R16 3.92767 0.00956 0.01810 0.03344 0.05154 3.97921 R17 2.68264 -0.01488 -0.05792 0.02761 -0.03038 2.65225 R18 2.68322 -0.02063 -0.07276 0.02631 -0.04645 2.63678 R19 2.07920 -0.00904 -0.02729 0.00198 -0.02531 2.05389 R20 2.68453 -0.01573 -0.05824 0.02457 -0.03374 2.65079 R21 2.68318 -0.02068 -0.07289 0.02626 -0.04664 2.63654 R22 2.07865 -0.00897 -0.02725 0.00224 -0.02502 2.05363 R23 2.68022 -0.02014 -0.07342 0.02906 -0.04428 2.63594 R24 2.08262 -0.01031 -0.03009 0.00047 -0.02962 2.05300 R25 2.67980 -0.02022 -0.07350 0.02896 -0.04447 2.63533 R26 2.08231 -0.01023 -0.03020 0.00102 -0.02918 2.05313 R27 2.08259 -0.01032 -0.03018 0.00055 -0.02963 2.05296 A1 1.81435 0.00206 -0.00697 0.03008 0.02305 1.83740 A2 1.95291 -0.00031 0.00211 -0.00750 -0.00555 1.94735 A3 1.95293 -0.00031 0.00211 -0.00750 -0.00555 1.94738 A4 1.89411 -0.00030 0.00141 0.00325 0.00465 1.89876 A5 1.89415 -0.00029 0.00141 0.00327 0.00466 1.89881 A6 1.94875 -0.00067 -0.00048 -0.01743 -0.01803 1.93071 A7 1.80621 0.00481 -0.00417 0.04245 0.03802 1.84423 A8 1.92045 0.00021 0.00292 0.00024 0.00304 1.92349 A9 1.92045 0.00021 0.00292 0.00023 0.00303 1.92348 A10 1.93695 -0.00178 -0.00062 -0.00536 -0.00630 1.93065 A11 1.93696 -0.00178 -0.00062 -0.00536 -0.00630 1.93066 A12 1.93869 -0.00127 -0.00051 -0.02742 -0.02802 1.91067 A13 1.98373 0.02533 -0.00615 0.14304 0.13689 2.12062 A14 1.86903 0.01419 -0.00216 0.07720 0.07505 1.94408 A15 1.91790 0.00153 -0.00103 0.01334 0.01210 1.93001 A16 1.91790 0.00153 -0.00103 0.01334 0.01211 1.93000 A17 1.82294 0.00410 -0.00240 0.03805 0.03534 1.85828 A18 1.93445 -0.00234 0.00106 -0.02250 -0.02155 1.91290 A19 1.93384 -0.00220 0.00159 -0.01911 -0.01782 1.91602 A20 1.93384 -0.00220 0.00159 -0.01911 -0.01782 1.91602 A21 2.15887 0.00847 -0.00270 0.04859 0.04589 2.20476 A22 1.93825 -0.00353 -0.00571 -0.00992 -0.01563 1.92261 A23 2.18607 -0.00494 0.00841 -0.03866 -0.03025 2.15581 A24 1.56787 0.00527 0.02733 -0.01268 0.01464 1.58251 A25 2.99901 0.00381 -0.00103 0.02020 0.01917 3.01818 A26 2.10885 -0.00123 -0.00027 -0.00576 -0.00611 2.10275 A27 2.09735 0.00076 -0.00002 0.00435 0.00437 2.10172 A28 2.07698 0.00047 0.00029 0.00141 0.00174 2.07872 A29 2.08336 0.00107 0.00294 0.00030 0.00331 2.08667 A30 2.12666 -0.00082 0.00231 -0.00871 -0.00633 2.12033 A31 2.07316 -0.00025 -0.00524 0.00841 0.00302 2.07619 A32 2.10790 -0.00123 -0.00020 -0.00599 -0.00625 2.10164 A33 2.10332 0.00050 -0.00013 0.00257 0.00247 2.10579 A34 2.07197 0.00073 0.00033 0.00341 0.00378 2.07575 A35 2.09295 0.00116 0.00169 0.00308 0.00485 2.09780 A36 2.09658 -0.00129 -0.00143 -0.00571 -0.00718 2.08939 A37 2.09366 0.00013 -0.00026 0.00263 0.00233 2.09600 A38 2.09103 0.00060 0.00235 -0.00192 0.00057 2.09160 A39 2.09598 -0.00031 -0.00119 0.00092 -0.00034 2.09564 A40 2.09618 -0.00029 -0.00116 0.00100 -0.00023 2.09595 A41 2.09249 0.00096 0.00167 0.00218 0.00391 2.09640 A42 2.09646 -0.00112 -0.00138 -0.00486 -0.00627 2.09019 A43 2.09424 0.00016 -0.00029 0.00268 0.00235 2.09660 D1 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D2 1.07078 -0.00066 0.00161 -0.01708 -0.01555 1.05523 D3 -1.07096 0.00065 -0.00161 0.01706 0.01554 -1.05542 D4 1.10094 -0.00069 0.00134 -0.01758 -0.01620 1.08473 D5 -0.96978 -0.00135 0.00294 -0.03465 -0.03175 -1.00153 D6 -3.11152 -0.00004 -0.00027 -0.00051 -0.00066 -3.11218 D7 -1.10106 0.00069 -0.00134 0.01759 0.01621 -1.08485 D8 3.11140 0.00004 0.00027 0.00052 0.00067 3.11207 D9 0.96966 0.00135 -0.00294 0.03466 0.03175 1.00142 D10 3.14097 0.00000 0.00000 0.00021 0.00021 3.14118 D11 -1.06108 0.00059 -0.00055 0.00882 0.00836 -1.05272 D12 1.05979 -0.00058 0.00055 -0.00841 -0.00795 1.05184 D13 3.14151 0.00000 0.00000 0.00001 0.00001 3.14151 D14 -1.08241 0.00210 0.00078 0.02158 0.02228 -1.06013 D15 1.08224 -0.00210 -0.00078 -0.02156 -0.02226 1.05999 D16 0.00006 0.00000 0.00000 0.00015 0.00015 0.00021 D17 -3.14156 0.00000 0.00000 0.00007 0.00007 -3.14148 D18 1.06639 -0.00046 -0.00002 -0.00528 -0.00546 1.06093 D19 -1.06666 0.00046 0.00002 0.00534 0.00553 -1.06114 D20 3.14146 0.00000 0.00000 0.00003 0.00003 3.14149 D21 -3.14151 0.00000 0.00000 0.00000 -0.00001 -3.14152 D22 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D23 3.14142 0.00000 0.00000 -0.00001 -0.00001 3.14142 D24 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D25 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00008 D26 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 0.00007 0.00000 0.00000 -0.00002 -0.00003 0.00004 D29 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D30 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D32 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14152 0.00000 0.00000 0.00003 0.00003 3.14155 D35 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D36 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D37 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D41 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D42 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D45 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D46 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D47 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D49 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.042197 0.000450 NO RMS Force 0.010756 0.000300 NO Maximum Displacement 0.501491 0.001800 NO RMS Displacement 0.139670 0.001200 NO Predicted change in Energy=-3.062811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 18:36:36 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.269804 0.792296 -0.000297 2 6 0 5.626366 0.118542 0.000204 3 8 0 3.295729 -0.301478 -0.000160 4 8 0 6.573872 1.167965 -0.000056 5 6 0 7.904560 0.665382 0.000478 6 6 0 2.000612 -0.068806 -0.000045 7 16 0 1.267207 1.425706 -0.000309 8 16 0 1.121180 -1.571225 0.000278 9 80 0 -1.041527 -0.339091 0.000157 10 6 0 -3.155554 1.863299 -0.000046 11 6 0 -2.985540 0.470122 0.000059 12 6 0 -4.121613 -0.352688 0.000145 13 6 0 -5.399432 0.207447 0.000129 14 6 0 -5.557929 1.593294 0.000027 15 6 0 -4.434946 2.420149 -0.000063 16 1 0 4.121945 1.392948 -0.894756 17 1 0 4.121573 1.393573 0.893671 18 1 0 5.740167 -0.504894 -0.895254 19 1 0 5.739847 -0.504172 0.896205 20 1 0 8.088313 0.060195 -0.895009 21 1 0 8.087967 0.061186 0.896704 22 1 0 8.563151 1.534228 0.000124 23 1 0 -2.291865 2.523097 -0.000116 24 1 0 -4.021962 -1.434845 0.000214 25 1 0 -6.271433 -0.440539 0.000200 26 1 0 -6.553934 2.027333 0.000018 27 1 0 -4.552991 3.500095 -0.000149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514663 0.000000 3 O 1.464638 2.368182 0.000000 4 O 2.334493 1.413880 3.592421 0.000000 5 C 3.636971 2.342905 4.709155 1.422435 0.000000 6 C 2.427082 3.630590 1.315851 4.737542 5.949423 7 S 3.068680 4.550928 2.664220 5.312920 6.680760 8 S 3.937012 4.811654 2.518118 6.102050 7.142594 9 Hg 5.430495 6.683579 4.337419 7.763087 9.002302 10 C 7.502199 8.953563 6.804800 9.754241 11.124798 11 C 7.262494 8.619080 6.328484 9.584850 10.891851 12 C 8.469172 9.759362 7.417519 10.803045 12.069188 13 C 9.686908 11.026157 8.710042 12.011770 13.311871 14 C 9.860321 11.281106 9.054138 12.139255 13.494430 15 C 8.855652 10.321211 8.195767 11.079803 12.463652 16 H 1.087521 2.165259 2.086628 2.619743 3.954614 17 H 1.087513 2.165268 2.086660 2.619812 3.954623 18 H 2.155370 1.097028 2.611101 2.072415 2.618488 19 H 2.155359 1.097027 2.611182 2.072420 2.618428 20 H 3.989674 2.620305 4.888806 2.078853 1.096318 21 H 3.989674 2.620397 4.888910 2.078851 1.096318 22 H 4.356982 3.260195 5.578132 2.022716 1.090246 23 H 6.786101 8.275280 6.260945 8.968705 10.364274 24 H 8.585659 9.772576 7.404939 10.910835 12.110032 25 H 10.613084 11.910927 9.568172 12.945622 14.219066 26 H 10.893972 12.328957 10.121227 13.155904 14.522499 27 H 9.228970 10.726333 8.720916 11.368638 12.776000 6 7 8 9 10 6 C 0.000000 7 S 1.664767 0.000000 8 S 1.740880 3.000486 0.000000 9 Hg 3.054123 2.905987 2.489067 0.000000 10 C 5.506276 4.444356 5.485107 3.052807 0.000000 11 C 5.015193 4.358784 4.586092 2.105709 1.403513 12 C 6.128803 5.674686 5.382537 3.080115 2.417410 13 C 7.405200 6.777037 6.758850 4.392043 2.788698 14 C 7.739129 6.827193 7.390850 4.912432 2.417501 15 C 6.900095 5.788218 6.841169 4.373636 1.395323 16 H 2.727139 2.991761 4.311844 5.519264 7.347362 17 H 2.726858 2.991260 4.311674 5.518885 7.346832 18 H 3.869863 4.953334 4.824322 6.842560 9.248978 19 H 3.869714 4.953047 4.824249 6.842309 9.248586 20 H 6.154487 7.013744 7.211381 9.182306 11.422639 21 H 6.154425 7.013509 7.211412 9.182140 11.422282 22 H 6.755489 7.296751 8.063918 9.785661 11.723324 23 H 5.014312 3.724414 5.330323 3.123373 1.086872 24 H 6.175554 6.013158 5.144950 3.175480 3.410047 25 H 8.280393 7.766206 7.478581 5.230889 3.875096 26 H 8.807614 7.844247 8.476850 5.998882 3.402337 27 H 7.462358 6.178819 7.610158 5.202858 2.152193 11 12 13 14 15 11 C 0.000000 12 C 1.402739 0.000000 13 C 2.428142 1.395197 0.000000 14 C 2.806902 2.418646 1.394880 0.000000 15 C 2.429688 2.790485 2.413770 1.394554 0.000000 16 H 7.222787 8.473744 9.636538 9.723206 8.664641 17 H 7.222352 8.473366 9.636122 9.722718 8.664100 18 H 8.825543 9.903515 11.198206 11.526096 10.624979 19 H 8.825232 9.903245 11.197897 11.525721 10.624564 20 H 11.117528 12.249656 13.518219 13.761229 12.775067 21 H 11.117273 12.249447 13.517958 13.760882 12.774672 22 H 11.597611 12.824339 14.025480 14.121203 13.028253 23 H 2.167000 3.408536 3.875462 3.395837 2.145552 24 H 2.168657 1.086736 2.143490 3.395412 3.877053 25 H 3.409750 2.151614 1.086402 2.155356 3.399444 26 H 3.893372 3.403041 2.155193 1.086470 2.155091 27 H 3.411399 3.876858 3.399705 2.155410 1.086378 16 17 18 19 20 16 H 0.000000 17 H 1.788427 0.000000 18 H 2.494083 3.069899 0.000000 19 H 3.069888 2.494044 1.791460 0.000000 20 H 4.184293 4.551077 2.415185 3.007033 0.000000 21 H 4.551071 4.184202 3.007279 2.415222 1.791713 22 H 4.532668 4.532750 3.595686 3.595703 1.788717 23 H 6.573779 6.573193 8.630385 8.629956 10.705831 24 H 8.667215 8.666913 9.847124 9.846922 12.235005 25 H 10.591738 10.591356 12.045103 12.044821 14.396334 26 H 10.732076 10.731576 12.584062 12.583669 14.800882 27 H 8.971896 8.971311 11.081077 11.080620 13.131499 21 22 23 24 25 21 H 0.000000 22 H 1.788717 0.000000 23 H 10.705429 10.899964 0.000000 24 H 12.234876 12.930602 4.319554 0.000000 25 H 14.396104 14.965446 4.961864 2.459423 0.000000 26 H 14.800509 15.125125 4.290806 4.289238 2.483989 27 H 13.131042 13.262647 2.463173 4.963430 4.299028 26 27 26 H 0.000000 27 H 2.484512 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.162814 0.685989 -0.000375 2 6 0 5.528995 0.031960 0.000126 3 8 0 3.204689 -0.421784 -0.000239 4 8 0 6.461197 1.095001 -0.000134 5 6 0 7.799027 0.611751 0.000399 6 6 0 1.906337 -0.207901 -0.000123 7 16 0 1.151355 1.275828 -0.000388 8 16 0 1.048765 -1.722904 0.000199 9 80 0 -1.131567 -0.522234 0.000078 10 6 0 -3.277282 1.649295 -0.000124 11 6 0 -3.087101 0.258727 -0.000020 12 6 0 -4.211132 -0.580457 0.000066 13 6 0 -5.496934 -0.038895 0.000051 14 6 0 -5.675493 1.344510 -0.000052 15 6 0 -4.564608 2.187549 -0.000142 16 1 0 4.006268 1.284436 -0.894834 17 1 0 4.005887 1.285054 0.893592 18 1 0 5.651818 -0.589762 -0.895333 19 1 0 5.651487 -0.589045 0.896126 20 1 0 7.991530 0.009290 -0.895087 21 1 0 7.991169 0.010276 0.896626 22 1 0 8.444960 1.490048 0.000045 23 1 0 -2.423243 2.321537 -0.000194 24 1 0 -4.095813 -1.661057 0.000135 25 1 0 -6.359454 -0.699447 0.000121 26 1 0 -6.677682 1.764073 -0.000061 27 1 0 -4.698288 3.265672 -0.000228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3201018 0.1150063 0.1060051 Leave Link 202 at Mon Feb 11 18:36:38 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1265.1833454651 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 18:36:40 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2904 LenP2D= 11327. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231036 NUsed= 238890 NTot= 238906 NSgBfM= 262 262 262 262. Leave Link 302 at Mon Feb 11 18:36:45 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 18:36:47 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 9931.93928749590 Leave Link 401 at Mon Feb 11 18:37:01 2008, MaxMem= 222822400 cpu: 12.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 238889 words used for storage of precomputed grid. IEnd= 506590 IEndB= 506590 NGot= 222822400 MDV= 222408903 LenX= 222408903 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1488.83950754707 DIIS: error= 5.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1488.83950754707 IErMin= 1 ErrMin= 5.64D-03 ErrMax= 5.64D-03 EMaxC= 1.00D-01 BMatC= 2.05D-02 BMatP= 2.05D-02 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.172 Goal= None Shift= 0.000 GapD= 0.172 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.00D-04 MaxDP=2.54D-02 OVMax= 3.95D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.00D-04 CP: 9.99D-01 E= -1488.86593849264 Delta-E= -0.026430945572 Rises=F Damp=F DIIS: error= 4.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1488.86593849264 IErMin= 2 ErrMin= 4.15D-03 ErrMax= 4.15D-03 EMaxC= 1.00D-01 BMatC= 3.97D-03 BMatP= 2.05D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.15D-02 Coeff-Com: 0.200D+00 0.800D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.192D+00 0.808D+00 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=5.49D-04 MaxDP=2.84D-02 DE=-2.64D-02 OVMax= 4.71D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 5.36D-04 CP: 9.98D-01 8.71D-01 E= -1488.86278384549 Delta-E= 0.003154647158 Rises=F Damp=F DIIS: error= 5.71D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1488.86593849264 IErMin= 2 ErrMin= 4.15D-03 ErrMax= 5.71D-03 EMaxC= 1.00D-01 BMatC= 6.60D-03 BMatP= 3.97D-03 IDIUse=3 WtCom= 1.17D-01 WtEn= 8.83D-01 Coeff-Com: -0.167D-01 0.571D+00 0.446D+00 Coeff-En: 0.000D+00 0.609D+00 0.391D+00 Coeff: -0.195D-02 0.605D+00 0.397D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=3.30D-04 MaxDP=1.59D-02 DE= 3.15D-03 OVMax= 3.05D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-04 CP: 9.99D-01 9.74D-01 4.47D-01 E= -1488.87004063982 Delta-E= -0.007256794333 Rises=F Damp=F DIIS: error= 7.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1488.87004063982 IErMin= 4 ErrMin= 7.62D-04 ErrMax= 7.62D-04 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 3.97D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.62D-03 Coeff-Com: -0.187D-01 0.298D+00 0.208D+00 0.514D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.186D-01 0.295D+00 0.206D+00 0.517D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.63D-05 MaxDP=2.21D-03 DE=-7.26D-03 OVMax= 3.79D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.02D-05 CP: 9.99D-01 9.91D-01 4.25D-01 5.52D-01 E= -1488.87019048951 Delta-E= -0.000149849692 Rises=F Damp=F DIIS: error= 3.45D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.87019048951 IErMin= 5 ErrMin= 3.45D-04 ErrMax= 3.45D-04 EMaxC= 1.00D-01 BMatC= 2.23D-05 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.45D-03 Coeff-Com: -0.896D-02 0.111D+00 0.796D-01 0.300D+00 0.518D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.522D-01 0.948D+00 Coeff: -0.893D-02 0.111D+00 0.793D-01 0.299D+00 0.520D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=1.06D-03 DE=-1.50D-04 OVMax= 1.41D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.43D-05 CP: 9.99D-01 9.93D-01 4.26D-01 6.20D-01 6.01D-01 E= -1488.87020960453 Delta-E= -0.000019115022 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.87020960453 IErMin= 6 ErrMin= 8.08D-05 ErrMax= 8.08D-05 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 2.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-02 0.196D-01 0.173D-01 0.931D-01 0.295D+00 0.578D+00 Coeff: -0.217D-02 0.196D-01 0.173D-01 0.931D-01 0.295D+00 0.578D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=7.48D-06 MaxDP=2.53D-04 DE=-1.91D-05 OVMax= 5.14D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.43D-06 CP: 9.99D-01 9.93D-01 4.32D-01 6.14D-01 6.75D-01 CP: 7.05D-01 E= -1488.87021211603 Delta-E= -0.000002511500 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.87021211603 IErMin= 7 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 2.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-03 0.835D-03 0.258D-02 0.246D-01 0.113D+00 0.303D+00 Coeff-Com: 0.557D+00 Coeff: -0.427D-03 0.835D-03 0.258D-02 0.246D-01 0.113D+00 0.303D+00 Coeff: 0.557D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=9.60D-05 DE=-2.51D-06 OVMax= 1.98D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.56D-06 CP: 9.99D-01 9.93D-01 4.32D-01 6.19D-01 6.74D-01 CP: 7.41D-01 6.62D-01 E= -1488.87021226817 Delta-E= -0.000000152135 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87021226817 IErMin= 8 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 1.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-04-0.152D-02-0.234D-03 0.508D-02 0.364D-01 0.123D+00 Coeff-Com: 0.352D+00 0.485D+00 Coeff: -0.450D-04-0.152D-02-0.234D-03 0.508D-02 0.364D-01 0.123D+00 Coeff: 0.352D+00 0.485D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=8.78D-07 MaxDP=3.21D-05 DE=-1.52D-07 OVMax= 6.84D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.26D-07 CP: 9.99D-01 9.93D-01 4.32D-01 6.19D-01 6.80D-01 CP: 7.42D-01 7.15D-01 6.18D-01 E= -1488.87021230225 Delta-E= -0.000000034078 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87021230225 IErMin= 9 ErrMin= 2.27D-06 ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 3.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-04-0.885D-03-0.431D-03-0.202D-03 0.605D-02 0.279D-01 Coeff-Com: 0.110D+00 0.245D+00 0.612D+00 Coeff: 0.291D-04-0.885D-03-0.431D-03-0.202D-03 0.605D-02 0.279D-01 Coeff: 0.110D+00 0.245D+00 0.612D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=1.20D-05 DE=-3.41D-08 OVMax= 1.69D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 9.99D-01 9.93D-01 4.32D-01 6.19D-01 6.79D-01 CP: 7.47D-01 7.32D-01 6.65D-01 6.84D-01 E= -1488.87021230441 Delta-E= -0.000000002166 Rises=F Damp=F DIIS: error= 5.73D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.87021230441 IErMin=10 ErrMin= 5.73D-07 ErrMax= 5.73D-07 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-04-0.292D-03-0.187D-03-0.581D-03-0.359D-03 0.233D-02 Coeff-Com: 0.202D-01 0.748D-01 0.307D+00 0.597D+00 Coeff: 0.177D-04-0.292D-03-0.187D-03-0.581D-03-0.359D-03 0.233D-02 Coeff: 0.202D-01 0.748D-01 0.307D+00 0.597D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=8.42D-08 MaxDP=6.65D-06 DE=-2.17D-09 OVMax= 4.53D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.35D-08 CP: 9.99D-01 9.93D-01 4.32D-01 6.19D-01 6.80D-01 CP: 7.48D-01 7.34D-01 6.79D-01 7.51D-01 7.37D-01 E= -1488.87021230469 Delta-E= -0.000000000281 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1488.87021230469 IErMin=11 ErrMin= 3.55D-07 ErrMax= 3.55D-07 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 1.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.758D-05-0.841D-04-0.669D-04-0.306D-03-0.707D-03-0.135D-02 Coeff-Com: -0.610D-04 0.170D-01 0.109D+00 0.323D+00 0.554D+00 Coeff: 0.758D-05-0.841D-04-0.669D-04-0.306D-03-0.707D-03-0.135D-02 Coeff: -0.610D-04 0.170D-01 0.109D+00 0.323D+00 0.554D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=1.08D-06 DE=-2.81D-10 OVMax= 2.35D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 9.99D-01 9.93D-01 4.32D-01 6.19D-01 6.80D-01 CP: 7.48D-01 7.34D-01 6.80D-01 7.70D-01 7.79D-01 CP: 6.88D-01 E= -1488.87021230483 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.87021230483 IErMin=12 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 2.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-05-0.652D-06-0.764D-05-0.886D-04-0.357D-03-0.124D-02 Coeff-Com: -0.343D-02-0.157D-02 0.161D-01 0.951D-01 0.297D+00 0.599D+00 Coeff: 0.151D-05-0.652D-06-0.764D-05-0.886D-04-0.357D-03-0.124D-02 Coeff: -0.343D-02-0.157D-02 0.161D-01 0.951D-01 0.297D+00 0.599D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=3.35D-07 DE=-1.41D-10 OVMax= 9.08D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 5.60D-09 CP: 9.99D-01 9.93D-01 4.32D-01 6.19D-01 6.80D-01 CP: 7.48D-01 7.34D-01 6.81D-01 7.70D-01 7.90D-01 CP: 7.78D-01 7.15D-01 E= -1488.87021230481 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 4.75D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1488.87021230483 IErMin=13 ErrMin= 4.75D-08 ErrMax= 4.75D-08 EMaxC= 1.00D-01 BMatC= 4.07D-13 BMatP= 3.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-08 0.965D-05 0.365D-05-0.166D-04-0.129D-03-0.570D-03 Coeff-Com: -0.196D-02-0.275D-02-0.314D-02 0.182D-01 0.103D+00 0.336D+00 Coeff-Com: 0.551D+00 Coeff: 0.128D-08 0.965D-05 0.365D-05-0.166D-04-0.129D-03-0.570D-03 Coeff: -0.196D-02-0.275D-02-0.314D-02 0.182D-01 0.103D+00 0.336D+00 Coeff: 0.551D+00 Gap= 0.174 Goal= None Shift= 0.000 RMSDP=3.45D-09 MaxDP=1.94D-07 DE= 2.73D-11 OVMax= 2.73D-07 SCF Done: E(RB+HF-LYP) = -1488.87021230 A.U. after 13 cycles Convg = 0.3446D-08 -V/T = 2.0796 S**2 = 0.0000 KE= 1.379058268884D+03 PE=-5.997826315799D+03 EE= 1.864714489145D+03 Leave Link 502 at Mon Feb 11 18:44:16 2008, MaxMem= 222822400 cpu: 433.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2904 LenP2D= 11327. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 18:44:21 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 18:44:23 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 18:46:36 2008, MaxMem= 222822400 cpu: 131.0 (Enter D:\g03w\l716.exe) Dipole = 4.22111424D-01-1.16005070D-01 2.68178038D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010137115 -0.011817886 -0.000006606 2 6 0.002905923 0.009039040 -0.000002322 3 8 0.015843624 0.006591790 0.000006896 4 8 0.004099180 -0.003415213 0.000002035 5 6 -0.008491905 0.006331817 -0.000004684 6 6 -0.002872569 -0.009744394 -0.000008178 7 16 0.002648914 0.017571219 0.000000039 8 16 -0.004871362 -0.006459803 0.000003927 9 80 -0.001240057 -0.004826652 -0.000000628 10 6 0.002018173 -0.000851342 -0.000000229 11 6 -0.002151039 0.001895502 0.000001719 12 6 0.001495634 -0.001465684 -0.000000790 13 6 -0.001331795 0.000352967 -0.000000034 14 6 -0.001310164 0.000349754 -0.000000006 15 6 -0.000814881 0.000696471 -0.000000357 16 1 -0.000744051 0.003582664 -0.001412916 17 1 -0.000746399 0.003583326 0.001414698 18 1 -0.000470360 -0.003887667 -0.000669557 19 1 -0.000469283 -0.003887299 0.000672821 20 1 0.002483915 -0.002082825 -0.001346286 21 1 0.002483250 -0.002081939 0.001349170 22 1 0.002058901 0.000223673 0.000000500 23 1 0.000142059 -0.000067697 0.000000156 24 1 0.000181511 0.000093067 0.000000744 25 1 -0.000431878 -0.000387817 -0.000000152 26 1 -0.000309527 0.000116151 -0.000000050 27 1 0.000031302 0.000548775 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.017571219 RMS 0.004144556 Leave Link 716 at Mon Feb 11 18:46:38 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022137162 RMS 0.003852053 Search for a local minimum. Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 7.66D-01 RLast= 4.54D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00356 0.00473 0.00478 Eigenvalues --- 0.00480 0.00481 0.00484 0.00531 0.00596 Eigenvalues --- 0.00625 0.00628 0.00721 0.05386 0.05444 Eigenvalues --- 0.05448 0.05719 0.09737 0.10205 0.10489 Eigenvalues --- 0.10718 0.12432 0.13237 0.13264 0.15630 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.17049 0.18871 0.19509 Eigenvalues --- 0.20441 0.21992 0.22000 0.22000 0.22208 Eigenvalues --- 0.22241 0.23452 0.24310 0.24881 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25008 0.25470 Eigenvalues --- 0.27900 0.27914 0.27927 0.27985 0.28024 Eigenvalues --- 0.28093 0.28108 0.28849 0.29200 0.29218 Eigenvalues --- 0.29224 0.29594 0.29762 0.29796 0.30226 Eigenvalues --- 0.30582 0.31170 0.32035 0.34426 0.43616 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.20493890D-03. Quartic linear search produced a step of -0.10769. Iteration 1 RMS(Cart)= 0.10476788 RMS(Int)= 0.00141148 Iteration 2 RMS(Cart)= 0.00298833 RMS(Int)= 0.00003348 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00003327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86230 0.00402 0.01328 -0.01173 0.00155 2.86384 R2 2.76777 -0.00798 0.01129 -0.05258 -0.04130 2.72647 R3 2.05512 0.00324 0.00444 0.00074 0.00518 2.06030 R4 2.05510 0.00325 0.00444 0.00075 0.00519 2.06029 R5 2.67185 0.00100 0.01495 -0.02761 -0.01266 2.65919 R6 2.07308 0.00271 0.00329 0.00134 0.00463 2.07771 R7 2.07308 0.00271 0.00329 0.00134 0.00463 2.07772 R8 2.48660 0.00829 0.01315 -0.00465 0.00851 2.49511 R9 2.68801 -0.00221 0.01546 -0.03988 -0.02442 2.66360 R10 2.07174 0.00267 0.00370 0.00045 0.00416 2.07590 R11 2.07174 0.00267 0.00370 0.00045 0.00416 2.07590 R12 2.06027 0.00142 0.00423 -0.00453 -0.00030 2.05997 R13 3.14595 0.01461 0.01945 0.01847 0.03792 3.18387 R14 3.28979 0.01296 0.01763 0.02177 0.03940 3.32919 R15 4.70366 0.00149 0.00299 0.00400 0.00699 4.71064 R16 3.97921 0.00279 -0.00555 0.02616 0.02061 3.99982 R17 2.65225 -0.00022 0.00327 -0.00809 -0.00481 2.64744 R18 2.63678 0.00218 0.00500 -0.00508 -0.00007 2.63670 R19 2.05389 0.00007 0.00273 -0.00558 -0.00286 2.05103 R20 2.65079 0.00057 0.00363 -0.00662 -0.00299 2.64781 R21 2.63654 0.00232 0.00502 -0.00466 0.00036 2.63690 R22 2.05363 -0.00008 0.00269 -0.00596 -0.00327 2.05036 R23 2.63594 0.00104 0.00477 -0.00783 -0.00307 2.63288 R24 2.05300 0.00058 0.00319 -0.00506 -0.00187 2.05114 R25 2.63533 0.00135 0.00479 -0.00700 -0.00221 2.63311 R26 2.05313 0.00033 0.00314 -0.00571 -0.00256 2.05057 R27 2.05296 0.00054 0.00319 -0.00516 -0.00197 2.05099 A1 1.83740 0.00119 -0.00248 0.01384 0.01129 1.84869 A2 1.94735 0.00041 0.00060 0.00147 0.00202 1.94937 A3 1.94738 0.00041 0.00060 0.00146 0.00202 1.94939 A4 1.89876 -0.00017 -0.00050 0.00504 0.00449 1.90325 A5 1.89881 -0.00017 -0.00050 0.00501 0.00446 1.90327 A6 1.93071 -0.00155 0.00194 -0.02448 -0.02253 1.90819 A7 1.84423 0.00142 -0.00409 0.01946 0.01529 1.85952 A8 1.92349 -0.00038 -0.00033 -0.00254 -0.00301 1.92048 A9 1.92348 -0.00038 -0.00033 -0.00253 -0.00300 1.92048 A10 1.93065 0.00050 0.00068 0.00936 0.01004 1.94069 A11 1.93066 0.00050 0.00068 0.00935 0.01003 1.94069 A12 1.91067 -0.00155 0.00302 -0.03120 -0.02826 1.88240 A13 2.12062 -0.00834 -0.01474 -0.00103 -0.01577 2.10484 A14 1.94408 0.00572 -0.00808 0.03541 0.02732 1.97140 A15 1.93001 0.00248 -0.00130 0.01591 0.01453 1.94453 A16 1.93000 0.00248 -0.00130 0.01591 0.01453 1.94453 A17 1.85828 0.00132 -0.00381 0.01466 0.01080 1.86907 A18 1.91290 -0.00261 0.00232 -0.01882 -0.01658 1.89632 A19 1.91602 -0.00181 0.00192 -0.01355 -0.01169 1.90433 A20 1.91602 -0.00181 0.00192 -0.01355 -0.01169 1.90433 A21 2.20476 -0.01644 -0.00494 -0.04797 -0.05291 2.15185 A22 1.92261 0.00105 0.00168 0.00031 0.00199 1.92461 A23 2.15581 0.01539 0.00326 0.04766 0.05091 2.20673 A24 1.58251 0.02214 -0.00158 0.08087 0.07930 1.66181 A25 3.01818 0.00093 -0.00206 0.00723 0.00516 3.02334 A26 2.10275 0.00002 0.00066 -0.00136 -0.00070 2.10204 A27 2.10172 -0.00015 -0.00047 0.00019 -0.00028 2.10144 A28 2.07872 0.00013 -0.00019 0.00118 0.00099 2.07971 A29 2.08667 -0.00010 -0.00036 0.00051 0.00015 2.08682 A30 2.12033 -0.00016 0.00068 -0.00172 -0.00104 2.11929 A31 2.07619 0.00026 -0.00033 0.00121 0.00089 2.07707 A32 2.10164 0.00004 0.00067 -0.00122 -0.00054 2.10110 A33 2.10579 -0.00021 -0.00027 -0.00059 -0.00086 2.10493 A34 2.07575 0.00017 -0.00041 0.00181 0.00140 2.07715 A35 2.09780 -0.00003 -0.00052 0.00114 0.00062 2.09841 A36 2.08939 -0.00004 0.00077 -0.00194 -0.00116 2.08823 A37 2.09600 0.00007 -0.00025 0.00080 0.00055 2.09654 A38 2.09160 -0.00046 -0.00006 -0.00138 -0.00144 2.09016 A39 2.09564 0.00021 0.00004 0.00060 0.00063 2.09627 A40 2.09595 0.00024 0.00002 0.00078 0.00081 2.09676 A41 2.09640 0.00017 -0.00042 0.00161 0.00119 2.09759 A42 2.09019 -0.00018 0.00068 -0.00229 -0.00162 2.08857 A43 2.09660 0.00001 -0.00025 0.00068 0.00043 2.09703 D1 3.14150 0.00000 0.00000 0.00001 0.00002 3.14151 D2 1.05523 -0.00122 0.00167 -0.02110 -0.01939 1.03584 D3 -1.05542 0.00122 -0.00167 0.02113 0.01942 -1.03600 D4 1.08473 -0.00071 0.00174 -0.01494 -0.01321 1.07152 D5 -1.00153 -0.00193 0.00342 -0.03606 -0.03262 -1.03415 D6 -3.11218 0.00051 0.00007 0.00617 0.00619 -3.10599 D7 -1.08485 0.00071 -0.00175 0.01494 0.01320 -1.07165 D8 3.11207 -0.00051 -0.00007 -0.00618 -0.00620 3.10587 D9 1.00142 0.00192 -0.00342 0.03605 0.03261 1.03402 D10 3.14118 0.00000 -0.00002 0.00028 0.00026 3.14144 D11 -1.05272 0.00104 -0.00090 0.01214 0.01127 -1.04145 D12 1.05184 -0.00104 0.00086 -0.01156 -0.01073 1.04111 D13 3.14151 0.00000 0.00000 0.00004 0.00004 3.14155 D14 -1.06013 0.00065 -0.00240 0.01344 0.01115 -1.04899 D15 1.05999 -0.00065 0.00240 -0.01337 -0.01108 1.04891 D16 0.00021 -0.00001 -0.00002 -0.00051 -0.00051 -0.00030 D17 -3.14148 0.00000 -0.00001 0.00032 0.00030 -3.14118 D18 1.06093 0.00002 0.00059 -0.00108 -0.00048 1.06045 D19 -1.06114 -0.00002 -0.00060 0.00129 0.00068 -1.06046 D20 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D21 -3.14152 0.00000 0.00000 -0.00043 -0.00045 3.14122 D22 -0.00002 0.00000 0.00001 0.00037 0.00039 0.00037 D23 3.14142 0.00000 0.00000 0.00004 0.00004 3.14146 D24 -3.14155 0.00000 0.00000 0.00004 0.00004 -3.14151 D25 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00006 D26 -3.14155 0.00000 0.00000 -0.00006 -0.00005 3.14158 D27 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D28 0.00004 0.00000 0.00000 -0.00006 -0.00005 -0.00001 D29 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D30 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D31 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D32 -3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14158 D33 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D34 3.14155 0.00000 0.00000 0.00007 0.00006 -3.14157 D35 -0.00006 0.00000 0.00000 0.00009 0.00008 0.00003 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D40 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D41 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D44 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D45 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D46 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D47 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D48 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D49 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.022137 0.000450 NO RMS Force 0.003852 0.000300 NO Maximum Displacement 0.399066 0.001800 NO RMS Displacement 0.106748 0.001200 NO Predicted change in Energy=-3.012310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 18:46:40 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.346712 0.797729 -0.000373 2 6 0 5.690967 0.097973 0.000190 3 8 0 3.354999 -0.250190 -0.000486 4 8 0 6.669216 1.109501 0.000196 5 6 0 7.984326 0.602337 0.000751 6 6 0 2.067574 0.042846 -0.000778 7 16 0 1.478384 1.621300 -0.000609 8 16 0 1.105626 -1.433077 -0.000172 9 80 0 -1.097800 -0.267404 -0.000077 10 6 0 -3.278581 1.880452 -0.000250 11 6 0 -3.072439 0.494737 0.000056 12 6 0 -4.184515 -0.357632 0.000417 13 6 0 -5.476954 0.168402 0.000473 14 6 0 -5.672864 1.547818 0.000172 15 6 0 -4.572478 2.402609 -0.000186 16 1 0 4.213493 1.413795 -0.889971 17 1 0 4.212925 1.414172 0.888877 18 1 0 5.782222 -0.543227 -0.888286 19 1 0 5.781720 -0.542755 0.889059 20 1 0 8.179058 -0.008335 -0.891381 21 1 0 8.178508 -0.007807 0.893365 22 1 0 8.658129 1.459239 0.000703 23 1 0 -2.433488 2.561500 -0.000543 24 1 0 -4.054821 -1.434858 0.000662 25 1 0 -6.329860 -0.502922 0.000747 26 1 0 -6.678792 1.954732 0.000218 27 1 0 -4.717701 3.478186 -0.000420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515481 0.000000 3 O 1.442786 2.361772 0.000000 4 O 2.343337 1.407182 3.582289 0.000000 5 C 3.642858 2.348165 4.707173 1.409514 0.000000 6 C 2.400899 3.623813 1.320353 4.723649 5.943146 7 S 2.984221 4.479552 2.650313 5.216002 6.585254 8 S 3.934607 4.834198 2.541436 6.117045 7.173522 9 Hg 5.547722 6.798593 4.452832 7.888118 9.123676 10 C 7.701778 9.144946 6.967354 9.977627 11.335196 11 C 7.425335 8.772384 6.470462 9.761033 11.057289 12 C 8.609105 9.885987 7.540280 10.952441 12.206647 13 C 9.843803 11.168143 8.841867 12.182574 13.468272 14 C 10.047614 11.455947 9.205169 12.349861 13.689879 15 C 9.062428 10.519014 8.359560 11.315821 12.685200 16 H 1.090262 2.169495 2.072931 2.629747 3.958666 17 H 1.090259 2.169505 2.072946 2.629817 3.958700 18 H 2.155747 1.099479 2.601052 2.075493 2.636658 19 H 2.155745 1.099479 2.601127 2.075494 2.636626 20 H 4.016280 2.645145 4.911591 2.079445 1.098518 21 H 4.016257 2.645148 4.911615 2.079445 1.098518 22 H 4.361870 3.264520 5.571834 2.019429 1.090087 23 H 7.005855 8.489744 6.435230 9.217783 10.600433 24 H 8.693113 9.865595 7.503924 11.021739 12.210292 25 H 10.755505 12.035837 9.688156 13.098697 14.356793 26 H 11.086045 12.508337 10.273200 13.374742 14.725352 27 H 9.452430 10.943775 8.892090 11.630672 13.023517 6 7 8 9 10 6 C 0.000000 7 S 1.684833 0.000000 8 S 1.761730 3.077038 0.000000 9 Hg 3.180542 3.194358 2.492765 0.000000 10 C 5.653157 4.764019 5.495521 3.060898 0.000000 11 C 5.159839 4.688191 4.601379 2.116615 1.400965 12 C 6.264903 5.998716 5.398349 3.088034 2.414485 13 C 7.545573 7.105465 6.774592 4.400786 2.786388 14 C 7.885387 7.151625 7.404975 4.922016 2.417279 15 C 7.046899 6.101096 6.852252 4.382050 1.395284 16 H 2.697245 2.883547 4.307582 5.641646 7.559137 17 H 2.697138 2.883020 4.307266 5.641076 7.558481 18 H 3.863905 4.898589 4.842637 6.942600 9.421305 19 H 3.863887 4.898300 4.842444 6.942203 9.420821 20 H 6.176246 6.953288 7.270322 9.323177 11.646421 21 H 6.176210 6.953046 7.270176 9.322849 11.645985 22 H 6.741037 7.181574 8.087385 9.907545 11.944140 23 H 5.157827 4.023272 5.336850 3.128380 1.085361 24 H 6.298201 6.321112 5.160448 3.179139 3.404972 25 H 8.415151 8.092032 7.493440 5.237358 3.871792 26 H 8.952890 8.163988 8.489665 6.007109 3.401022 27 H 7.605361 6.468345 7.617850 5.208947 2.150306 11 12 13 14 15 11 C 0.000000 12 C 1.401159 0.000000 13 C 2.426559 1.395389 0.000000 14 C 2.805564 2.417834 1.393258 0.000000 15 C 2.426952 2.787373 2.410344 1.393384 0.000000 16 H 7.397406 8.628864 9.810640 9.927254 8.886099 17 H 7.396749 8.628190 9.809942 9.926555 8.885424 18 H 8.959439 10.008001 11.316597 11.678220 10.802152 19 H 8.958954 10.007488 11.316054 11.677676 10.801637 20 H 11.297961 12.400615 13.686245 13.967541 13.008019 21 H 11.297538 12.400165 13.685757 13.967042 13.007544 22 H 11.770153 12.970525 14.193901 14.331267 13.264197 23 H 2.163277 3.404031 3.871640 3.394276 2.144883 24 H 2.165274 1.085005 2.143106 3.393290 3.872225 25 H 3.406775 2.150259 1.085414 2.153410 3.395659 26 H 3.890677 3.401241 2.152995 1.085113 2.153405 27 H 3.407030 3.872697 3.395752 2.153755 1.085336 16 17 18 19 20 16 H 0.000000 17 H 1.778848 0.000000 18 H 2.508157 3.074478 0.000000 19 H 3.074471 2.508123 1.777345 0.000000 20 H 4.212857 4.574172 2.455797 3.033611 0.000000 21 H 4.574121 4.212825 3.033668 2.455764 1.784746 22 H 4.533228 4.533290 3.615385 3.615367 1.783002 23 H 6.803725 6.803105 8.827532 8.827086 10.955536 24 H 8.790510 8.789854 9.917291 9.916786 12.349028 25 H 10.753114 10.752411 12.144733 12.144178 14.544731 26 H 10.941980 10.941272 12.739942 12.739382 15.013470 27 H 9.209736 9.209076 11.278672 11.278164 13.389400 21 22 23 24 25 21 H 0.000000 22 H 1.783004 0.000000 23 H 10.955130 11.146253 0.000000 24 H 12.348593 13.038209 4.312725 0.000000 25 H 14.544231 15.115882 4.957054 2.458517 0.000000 26 H 15.012949 15.344923 4.288446 4.286554 2.482300 27 H 13.388921 13.527342 2.461288 4.957561 4.295145 26 27 26 H 0.000000 27 H 2.483302 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.250948 0.636742 -0.000297 2 6 0 5.604618 -0.044625 0.000266 3 8 0 3.273612 -0.424600 -0.000410 4 8 0 6.568986 0.980145 0.000272 5 6 0 7.890888 0.490955 0.000827 6 6 0 1.982313 -0.149140 -0.000703 7 16 0 1.371660 1.421135 -0.000534 8 16 0 1.040573 -1.638039 -0.000096 9 80 0 -1.178538 -0.502512 -0.000001 10 6 0 -3.388396 1.615417 -0.000175 11 6 0 -3.163383 0.232640 0.000131 12 6 0 -4.263737 -0.634809 0.000492 13 6 0 -5.563226 -0.126442 0.000549 14 6 0 -5.777922 1.250174 0.000248 15 6 0 -4.689291 2.119887 -0.000110 16 1 0 4.109343 1.250934 -0.889896 17 1 0 4.108771 1.251304 0.888952 18 1 0 5.704605 -0.684521 -0.888210 19 1 0 5.704097 -0.684056 0.889135 20 1 0 8.093926 -0.117006 -0.891305 21 1 0 8.093369 -0.116485 0.893440 22 1 0 8.552947 1.356962 0.000779 23 1 0 -2.552666 2.307921 -0.000468 24 1 0 -4.119370 -1.710167 0.000737 25 1 0 -6.406901 -0.809330 0.000823 26 1 0 -6.789303 1.643338 0.000293 27 1 0 -4.849162 3.193384 -0.000344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3730268 0.1105521 0.1025130 Leave Link 202 at Mon Feb 11 18:46:42 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1251.2851892443 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 18:46:44 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2874 LenP2D= 11213. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1734 NPtTot= 231182 NUsed= 239040 NTot= 239056 NSgBfM= 262 262 262 262. Leave Link 302 at Mon Feb 11 18:46:49 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 18:46:51 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 9943.79272678526 Leave Link 401 at Mon Feb 11 18:47:05 2008, MaxMem= 222822400 cpu: 12.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239039 words used for storage of precomputed grid. IEnd= 506740 IEndB= 506740 NGot= 222822400 MDV= 222408753 LenX= 222408753 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1488.86163678509 DIIS: error= 5.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1488.86163678509 IErMin= 1 ErrMin= 5.34D-03 ErrMax= 5.34D-03 EMaxC= 1.00D-01 BMatC= 8.30D-03 BMatP= 8.30D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.175 Goal= None Shift= 0.000 GapD= 0.175 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.65D-04 MaxDP=2.72D-02 OVMax= 6.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.65D-04 CP: 9.99D-01 E= -1488.87119175426 Delta-E= -0.009554969173 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1488.87119175426 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.23D-03 EMaxC= 1.00D-01 BMatC= 3.98D-04 BMatP= 8.30D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: 0.371D-01 0.963D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.367D-01 0.963D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=8.28D-03 DE=-9.55D-03 OVMax= 1.32D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.99D-04 CP: 1.00D+00 9.87D-01 E= -1488.87092465436 Delta-E= 0.000267099905 Rises=F Damp=F DIIS: error= 1.72D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1488.87119175426 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.72D-03 EMaxC= 1.00D-01 BMatC= 7.08D-04 BMatP= 3.98D-04 IDIUse=3 WtCom= 1.94D-01 WtEn= 8.06D-01 Coeff-Com: -0.204D-01 0.585D+00 0.435D+00 Coeff-En: 0.000D+00 0.606D+00 0.394D+00 Coeff: -0.397D-02 0.602D+00 0.402D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=4.68D-03 DE= 2.67D-04 OVMax= 7.53D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.43D-05 CP: 9.99D-01 1.04D+00 5.05D-01 E= -1488.87165808751 Delta-E= -0.000733433150 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1488.87165808751 IErMin= 4 ErrMin= 2.44D-04 ErrMax= 2.44D-04 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 3.98D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: -0.106D-01 0.215D+00 0.181D+00 0.614D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.106D-01 0.215D+00 0.181D+00 0.615D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=1.06D-03 DE=-7.33D-04 OVMax= 1.80D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.82D-05 CP: 9.99D-01 1.06D+00 4.96D-01 7.94D-01 E= -1488.87167179942 Delta-E= -0.000013711907 Rises=F Damp=F DIIS: error= 6.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.87167179942 IErMin= 5 ErrMin= 6.68D-05 ErrMax= 6.68D-05 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 1.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.366D-01 0.398D-01 0.282D+00 0.644D+00 Coeff: -0.255D-02 0.366D-01 0.398D-01 0.282D+00 0.644D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=3.48D-04 DE=-1.37D-05 OVMax= 5.62D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.38D-06 CP: 9.99D-01 1.06D+00 5.11D-01 8.46D-01 9.03D-01 E= -1488.87167315816 Delta-E= -0.000001358746 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.87167315816 IErMin= 6 ErrMin= 3.52D-05 ErrMax= 3.52D-05 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 1.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03-0.893D-02-0.134D-02 0.920D-01 0.384D+00 0.535D+00 Coeff: -0.157D-03-0.893D-02-0.134D-02 0.920D-01 0.384D+00 0.535D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=1.62D-04 DE=-1.36D-06 OVMax= 2.96D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.99D-06 CP: 9.99D-01 1.06D+00 5.11D-01 8.70D-01 9.61D-01 CP: 6.12D-01 E= -1488.87167355397 Delta-E= -0.000000395805 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.87167355397 IErMin= 7 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 4.61D-08 BMatP= 3.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-03-0.999D-02-0.542D-02 0.303D-01 0.179D+00 0.329D+00 Coeff-Com: 0.477D+00 Coeff: 0.170D-03-0.999D-02-0.542D-02 0.303D-01 0.179D+00 0.329D+00 Coeff: 0.477D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=6.65D-05 DE=-3.96D-07 OVMax= 1.03D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.85D-07 CP: 9.99D-01 1.06D+00 5.12D-01 8.77D-01 9.65D-01 CP: 6.85D-01 5.80D-01 E= -1488.87167360593 Delta-E= -0.000000051963 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87167360593 IErMin= 8 ErrMin= 3.75D-06 ErrMax= 3.75D-06 EMaxC= 1.00D-01 BMatC= 4.55D-09 BMatP= 4.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.454D-02-0.288D-02 0.663D-02 0.530D-01 0.116D+00 Coeff-Com: 0.275D+00 0.557D+00 Coeff: 0.117D-03-0.454D-02-0.288D-02 0.663D-02 0.530D-01 0.116D+00 Coeff: 0.275D+00 0.557D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.14D-07 MaxDP=1.43D-05 DE=-5.20D-08 OVMax= 2.84D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.87D-07 CP: 9.99D-01 1.06D+00 5.12D-01 8.78D-01 9.72D-01 CP: 6.81D-01 6.32D-01 6.78D-01 E= -1488.87167361022 Delta-E= -0.000000004285 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87167361022 IErMin= 9 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 8.85D-10 BMatP= 4.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-04-0.107D-02-0.828D-03-0.722D-03 0.291D-02 0.138D-01 Coeff-Com: 0.863D-01 0.348D+00 0.551D+00 Coeff: 0.433D-04-0.107D-02-0.828D-03-0.722D-03 0.291D-02 0.138D-01 Coeff: 0.863D-01 0.348D+00 0.551D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=5.90D-06 DE=-4.28D-09 OVMax= 1.15D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.82D-08 CP: 9.99D-01 1.06D+00 5.12D-01 8.79D-01 9.73D-01 CP: 6.85D-01 6.43D-01 7.54D-01 6.56D-01 E= -1488.87167361112 Delta-E= -0.000000000906 Rises=F Damp=F DIIS: error= 6.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.87167361112 IErMin=10 ErrMin= 6.22D-07 ErrMax= 6.22D-07 EMaxC= 1.00D-01 BMatC= 8.79D-11 BMatP= 8.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.927D-05-0.391D-05-0.842D-04-0.127D-02-0.543D-02-0.760D-02 Coeff-Com: 0.108D-01 0.119D+00 0.305D+00 0.579D+00 Coeff: 0.927D-05-0.391D-05-0.842D-04-0.127D-02-0.543D-02-0.760D-02 Coeff: 0.108D-01 0.119D+00 0.305D+00 0.579D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.64D-08 MaxDP=3.16D-06 DE=-9.06D-10 OVMax= 4.06D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.79D-08 CP: 9.99D-01 1.06D+00 5.12D-01 8.79D-01 9.74D-01 CP: 6.85D-01 6.49D-01 7.79D-01 7.33D-01 6.39D-01 E= -1488.87167361118 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1488.87167361118 IErMin=11 ErrMin= 1.99D-07 ErrMax= 1.99D-07 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 8.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-05 0.101D-03 0.290D-04-0.672D-03-0.347D-02-0.575D-02 Coeff-Com: -0.245D-02 0.360D-01 0.126D+00 0.344D+00 0.506D+00 Coeff: 0.141D-05 0.101D-03 0.290D-04-0.672D-03-0.347D-02-0.575D-02 Coeff: -0.245D-02 0.360D-01 0.126D+00 0.344D+00 0.506D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=7.17D-07 DE=-6.14D-11 OVMax= 1.13D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 9.99D-01 1.06D+00 5.12D-01 8.79D-01 9.74D-01 CP: 6.86D-01 6.49D-01 7.84D-01 7.29D-01 6.97D-01 CP: 5.76D-01 E= -1488.87167361127 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 6.46D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.87167361127 IErMin=12 ErrMin= 6.46D-08 ErrMax= 6.46D-08 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 1.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-06 0.585D-04 0.270D-04-0.226D-03-0.133D-02-0.223D-02 Coeff-Com: -0.250D-02 0.557D-02 0.329D-01 0.118D+00 0.272D+00 0.577D+00 Coeff: -0.390D-06 0.585D-04 0.270D-04-0.226D-03-0.133D-02-0.223D-02 Coeff: -0.250D-02 0.557D-02 0.329D-01 0.118D+00 0.272D+00 0.577D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.28D-09 MaxDP=3.71D-07 DE=-8.87D-11 OVMax= 5.77D-07 SCF Done: E(RB+HF-LYP) = -1488.87167361 A.U. after 12 cycles Convg = 0.6279D-08 -V/T = 2.0797 S**2 = 0.0000 KE= 1.378960685943D+03 PE=-5.969865920071D+03 EE= 1.850748371273D+03 Leave Link 502 at Mon Feb 11 18:53:40 2008, MaxMem= 222822400 cpu: 393.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2874 LenP2D= 11213. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 18:53:45 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 18:53:47 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 18:55:57 2008, MaxMem= 222822400 cpu: 128.0 (Enter D:\g03w\l716.exe) Dipole = 2.51458433D-02-2.95203709D-01 4.26254359D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003018457 -0.001796601 -0.000007676 2 6 0.001995992 0.000059114 -0.000000102 3 8 0.006178550 -0.005359986 -0.000021601 4 8 -0.000838872 0.003009915 -0.000000590 5 6 -0.000878570 0.000199826 -0.000000451 6 6 -0.007451949 0.006212115 0.000078177 7 16 -0.003366509 -0.005118142 -0.000026202 8 16 -0.002235423 0.004084460 -0.000022747 9 80 0.004423559 -0.002241621 -0.000001852 10 6 0.001878402 0.000636814 -0.000000234 11 6 0.001344264 0.001226356 -0.000000762 12 6 0.001623505 -0.001731830 0.000000873 13 6 -0.000710403 -0.000876727 -0.000000076 14 6 -0.001084999 0.000568268 0.000000255 15 6 -0.000116322 0.001066093 -0.000000578 16 1 0.000340022 0.002247291 -0.000854733 17 1 0.000337397 0.002245046 0.000855866 18 1 -0.000047229 -0.001659658 -0.001230917 19 1 -0.000047777 -0.001659094 0.001231553 20 1 0.000915054 -0.001380219 -0.001386078 21 1 0.000914290 -0.001379209 0.001387416 22 1 0.001250561 0.001349242 0.000000083 23 1 0.000667060 0.000703851 0.000000157 24 1 0.000014138 -0.001231929 -0.000000028 25 1 -0.000882702 -0.000837860 0.000000611 26 1 -0.001123308 0.000445036 0.000000078 27 1 -0.000080276 0.001219447 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.007451949 RMS 0.002013750 Leave Link 716 at Mon Feb 11 18:55:59 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013394617 RMS 0.002162016 Search for a local minimum. Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 4.85D-01 RLast= 1.60D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00347 0.00473 0.00478 Eigenvalues --- 0.00480 0.00481 0.00484 0.00531 0.00596 Eigenvalues --- 0.00625 0.00628 0.00721 0.05177 0.05223 Eigenvalues --- 0.05314 0.05687 0.09576 0.10070 0.10540 Eigenvalues --- 0.10761 0.12184 0.13311 0.13358 0.15236 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.17112 0.18947 0.19666 Eigenvalues --- 0.21046 0.21954 0.21996 0.22000 0.22102 Eigenvalues --- 0.22350 0.23490 0.24443 0.24904 0.25000 Eigenvalues --- 0.25000 0.25000 0.25006 0.25450 0.25569 Eigenvalues --- 0.27899 0.27914 0.27957 0.28024 0.28062 Eigenvalues --- 0.28093 0.28452 0.28845 0.29216 0.29224 Eigenvalues --- 0.29240 0.29611 0.29766 0.29812 0.30227 Eigenvalues --- 0.30953 0.32028 0.33234 0.42487 0.48648 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.87299210D-04. Quartic linear search produced a step of -0.33422. Iteration 1 RMS(Cart)= 0.06272291 RMS(Int)= 0.00033881 Iteration 2 RMS(Cart)= 0.00146945 RMS(Int)= 0.00001959 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86384 0.00358 -0.00052 0.01374 0.01322 2.87706 R2 2.72647 0.00152 0.01380 -0.00748 0.00632 2.73279 R3 2.06030 0.00193 -0.00173 0.00644 0.00471 2.06501 R4 2.06029 0.00193 -0.00173 0.00645 0.00471 2.06500 R5 2.65919 0.00223 0.00423 0.00455 0.00878 2.66797 R6 2.07771 0.00196 -0.00155 0.00596 0.00441 2.08213 R7 2.07772 0.00196 -0.00155 0.00596 0.00441 2.08213 R8 2.49511 0.00784 -0.00284 0.01966 0.01682 2.51192 R9 2.66360 0.00249 0.00816 0.00175 0.00991 2.67351 R10 2.07590 0.00206 -0.00139 0.00619 0.00480 2.08069 R11 2.07590 0.00206 -0.00139 0.00619 0.00480 2.08069 R12 2.05997 0.00183 0.00010 0.00429 0.00439 2.06436 R13 3.18387 -0.00362 -0.01267 0.00586 -0.00682 3.17706 R14 3.32919 -0.00459 -0.01317 0.00112 -0.01205 3.31714 R15 4.71064 -0.00575 -0.00234 -0.02455 -0.02689 4.68375 R16 3.99982 -0.00099 -0.00689 0.00115 -0.00574 3.99408 R17 2.64744 0.00186 0.00161 0.00093 0.00254 2.64998 R18 2.63670 0.00222 0.00002 0.00349 0.00352 2.64022 R19 2.05103 0.00096 0.00095 0.00109 0.00205 2.05308 R20 2.64781 0.00136 0.00100 0.00077 0.00177 2.64958 R21 2.63690 0.00209 -0.00012 0.00337 0.00325 2.64015 R22 2.05036 0.00122 0.00109 0.00146 0.00256 2.05292 R23 2.63288 0.00272 0.00102 0.00332 0.00435 2.63723 R24 2.05114 0.00121 0.00062 0.00205 0.00268 2.05381 R25 2.63311 0.00259 0.00074 0.00336 0.00410 2.63721 R26 2.05057 0.00121 0.00086 0.00178 0.00264 2.05321 R27 2.05099 0.00122 0.00066 0.00204 0.00269 2.05368 A1 1.84869 -0.00068 -0.00377 0.00037 -0.00338 1.84531 A2 1.94937 -0.00003 -0.00068 -0.00004 -0.00069 1.94868 A3 1.94939 -0.00003 -0.00067 -0.00004 -0.00069 1.94870 A4 1.90325 0.00079 -0.00150 0.00443 0.00294 1.90619 A5 1.90327 0.00079 -0.00149 0.00439 0.00291 1.90619 A6 1.90819 -0.00078 0.00753 -0.00844 -0.00092 1.90727 A7 1.85952 -0.00028 -0.00511 0.00058 -0.00451 1.85501 A8 1.92048 0.00003 0.00101 -0.00052 0.00054 1.92101 A9 1.92048 0.00003 0.00100 -0.00051 0.00054 1.92101 A10 1.94069 0.00031 -0.00336 0.00229 -0.00105 1.93964 A11 1.94069 0.00031 -0.00335 0.00229 -0.00105 1.93964 A12 1.88240 -0.00040 0.00945 -0.00406 0.00541 1.88781 A13 2.10484 0.00102 0.00527 -0.00976 -0.00449 2.10036 A14 1.97140 -0.00014 -0.00913 0.00507 -0.00406 1.96734 A15 1.94453 0.00075 -0.00486 0.00642 0.00160 1.94613 A16 1.94453 0.00075 -0.00486 0.00642 0.00160 1.94613 A17 1.86907 -0.00004 -0.00361 0.00094 -0.00264 1.86644 A18 1.89632 -0.00079 0.00554 -0.00649 -0.00092 1.89540 A19 1.90433 -0.00034 0.00391 -0.00378 0.00016 1.90448 A20 1.90433 -0.00034 0.00391 -0.00378 0.00016 1.90448 A21 2.15185 0.00764 0.01768 -0.00152 0.01613 2.16798 A22 1.92461 0.00047 -0.00067 0.00236 0.00166 1.92627 A23 2.20673 -0.00810 -0.01702 -0.00083 -0.01788 2.18885 A24 1.66181 -0.01339 -0.02650 -0.00573 -0.03224 1.62957 A25 3.02334 0.00459 -0.00173 0.01193 0.01020 3.03354 A26 2.10204 -0.00060 0.00024 -0.00152 -0.00128 2.10076 A27 2.10144 0.00043 0.00010 0.00100 0.00109 2.10253 A28 2.07971 0.00017 -0.00033 0.00052 0.00019 2.07990 A29 2.08682 0.00045 -0.00005 0.00109 0.00104 2.08787 A30 2.11929 -0.00167 0.00035 -0.00399 -0.00364 2.11565 A31 2.07707 0.00121 -0.00030 0.00290 0.00260 2.07967 A32 2.10110 -0.00050 0.00018 -0.00125 -0.00107 2.10003 A33 2.10493 0.00039 0.00029 0.00083 0.00112 2.10605 A34 2.07715 0.00011 -0.00047 0.00042 -0.00005 2.07710 A35 2.09841 -0.00007 -0.00021 -0.00011 -0.00031 2.09810 A36 2.08823 -0.00008 0.00039 -0.00042 -0.00003 2.08820 A37 2.09654 0.00015 -0.00018 0.00053 0.00035 2.09689 A38 2.09016 0.00008 0.00048 -0.00008 0.00041 2.09056 A39 2.09627 -0.00005 -0.00021 -0.00001 -0.00022 2.09605 A40 2.09676 -0.00003 -0.00027 0.00009 -0.00019 2.09657 A41 2.09759 -0.00012 -0.00040 0.00006 -0.00034 2.09725 A42 2.08857 -0.00003 0.00054 -0.00047 0.00007 2.08864 A43 2.09703 0.00015 -0.00014 0.00042 0.00027 2.09730 D1 3.14151 0.00000 -0.00001 0.00004 0.00003 3.14154 D2 1.03584 -0.00023 0.00648 -0.00278 0.00369 1.03953 D3 -1.03600 0.00023 -0.00649 0.00285 -0.00363 -1.03963 D4 1.07152 -0.00052 0.00442 -0.00550 -0.00108 1.07044 D5 -1.03415 -0.00075 0.01090 -0.00832 0.00258 -1.03157 D6 -3.10599 -0.00030 -0.00207 -0.00269 -0.00474 -3.11073 D7 -1.07165 0.00052 -0.00441 0.00553 0.00111 -1.07054 D8 3.10587 0.00030 0.00207 0.00271 0.00477 3.11064 D9 1.03402 0.00075 -0.01090 0.00834 -0.00255 1.03147 D10 3.14144 0.00000 -0.00009 -0.00145 -0.00154 3.13990 D11 -1.04145 0.00000 -0.00377 0.00107 -0.00271 -1.04416 D12 1.04111 0.00000 0.00359 -0.00395 -0.00035 1.04076 D13 3.14155 0.00000 -0.00001 -0.00022 -0.00023 3.14132 D14 -1.04899 0.00004 -0.00373 0.00081 -0.00295 -1.05193 D15 1.04891 -0.00004 0.00370 -0.00125 0.00248 1.05139 D16 -0.00030 0.00003 0.00017 0.00703 0.00728 0.00697 D17 -3.14118 -0.00004 -0.00010 -0.00694 -0.00712 3.13488 D18 1.06045 0.00002 0.00016 -0.00029 -0.00013 1.06032 D19 -1.06046 -0.00002 -0.00023 -0.00097 -0.00120 -1.06166 D20 3.14159 0.00000 -0.00003 -0.00063 -0.00066 3.14093 D21 3.14122 0.00004 0.00015 0.00780 0.00787 -3.13409 D22 0.00037 -0.00004 -0.00013 -0.00670 -0.00675 -0.00638 D23 3.14146 0.00000 -0.00001 -0.00029 -0.00030 3.14116 D24 -3.14151 0.00000 -0.00001 -0.00016 -0.00017 3.14150 D25 0.00006 0.00000 0.00001 0.00001 0.00002 0.00008 D26 3.14158 0.00000 0.00002 0.00011 0.00013 -3.14148 D27 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D28 -0.00001 0.00000 0.00002 0.00011 0.00013 0.00011 D29 -3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14154 D30 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 D31 3.14159 0.00000 0.00000 0.00005 0.00005 -3.14154 D32 3.14158 0.00000 0.00000 0.00007 0.00008 -3.14153 D33 -0.00001 0.00000 0.00000 0.00005 0.00006 0.00005 D34 -3.14157 0.00000 -0.00002 -0.00015 -0.00017 3.14144 D35 0.00003 0.00000 -0.00003 -0.00020 -0.00023 -0.00020 D36 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D37 -3.14159 0.00000 -0.00001 -0.00004 -0.00004 3.14155 D38 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D39 3.14159 0.00000 0.00000 0.00005 0.00005 -3.14155 D40 3.14159 0.00000 0.00001 0.00006 0.00006 -3.14154 D41 -0.00001 0.00000 0.00001 0.00010 0.00011 0.00010 D42 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D43 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D44 -3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14156 D45 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D46 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D47 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D48 -3.14159 0.00000 0.00000 -0.00004 -0.00005 3.14155 D49 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.013395 0.000450 NO RMS Force 0.002162 0.000300 NO Maximum Displacement 0.195491 0.001800 NO RMS Displacement 0.063888 0.001200 NO Predicted change in Energy=-6.156225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 18:56:01 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.295804 0.774579 0.004304 2 6 0 5.661153 0.100972 0.001065 3 8 0 3.328391 -0.300302 0.009898 4 8 0 6.615756 1.141143 -0.004481 5 6 0 7.946673 0.661357 -0.007667 6 6 0 2.026520 -0.031956 0.015718 7 16 0 1.381213 1.520472 0.007495 8 16 0 1.095941 -1.520334 0.010509 9 80 0 -1.079183 -0.332076 0.005799 10 6 0 -3.207494 1.866623 0.003349 11 6 0 -3.032479 0.475280 0.001055 12 6 0 -4.162084 -0.355283 -0.004165 13 6 0 -5.444752 0.198485 -0.007056 14 6 0 -5.611466 1.584049 -0.004771 15 6 0 -4.491700 2.416915 0.000406 16 1 0 4.146743 1.387989 -0.887673 17 1 0 4.152823 1.391788 0.894651 18 1 0 5.765142 -0.538396 -0.890221 19 1 0 5.771286 -0.534516 0.894386 20 1 0 8.153753 0.051518 -0.900716 21 1 0 8.159955 0.056851 0.887546 22 1 0 8.600473 1.536504 -0.012545 23 1 0 -2.347131 2.530038 0.007433 24 1 0 -4.054978 -1.436347 -0.006074 25 1 0 -6.312683 -0.455640 -0.011056 26 1 0 -6.609859 2.012664 -0.007017 27 1 0 -4.614252 3.496744 0.002184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522476 0.000000 3 O 1.446129 2.367040 0.000000 4 O 2.348749 1.411827 3.589532 0.000000 5 C 3.652644 2.353234 4.717375 1.414759 0.000000 6 C 2.408377 3.637093 1.329252 4.736841 5.960658 7 S 3.008523 4.509203 2.665844 5.248283 6.621448 8 S 3.937739 4.844572 2.544074 6.127972 7.189760 9 Hg 5.487729 6.754234 4.407690 7.834702 9.080372 10 C 7.582351 9.042700 6.885739 9.850006 11.219101 11 C 7.334393 8.701686 6.407985 9.671186 10.980732 12 C 8.533026 9.833828 7.490689 10.881228 12.151361 13 C 9.757584 11.106336 8.787326 12.097291 13.399422 14 C 9.940288 11.369762 9.136303 12.235241 13.589500 15 C 8.939660 10.413646 8.278719 11.180483 12.561655 16 H 1.092755 2.177086 2.079822 2.633816 3.967603 17 H 1.092753 2.177099 2.079819 2.633875 3.967493 18 H 2.164031 1.101815 2.608575 2.080608 2.641474 19 H 2.164029 1.101815 2.608623 2.080607 2.641235 20 H 4.028107 2.651171 4.923120 2.087092 1.101056 21 H 4.028264 2.651756 4.923600 2.087092 1.101056 22 H 4.371612 3.271168 5.582940 2.023729 1.092410 23 H 6.870971 8.368573 6.342112 9.069869 10.462056 24 H 8.638511 9.837002 7.470274 10.977615 12.183596 25 H 10.679592 11.986772 9.642348 13.026676 14.303039 26 H 10.975723 12.419033 10.203868 13.254300 14.619120 27 H 9.316613 10.821978 8.803589 11.474405 12.876969 6 7 8 9 10 6 C 0.000000 7 S 1.681226 0.000000 8 S 1.755356 3.054159 0.000000 9 Hg 3.120185 3.079851 2.478536 0.000000 10 C 5.567733 4.601746 5.476411 3.060064 0.000000 11 C 5.084385 4.535762 4.585457 2.113578 1.402309 12 C 6.197076 5.852070 5.385571 3.083005 2.418299 13 C 7.474859 6.952816 6.762788 4.397710 2.790719 14 C 7.807094 6.992979 7.390990 4.920695 2.420536 15 C 6.963074 5.940940 6.835478 4.382038 1.397146 16 H 2.706973 2.909817 4.309578 5.573797 7.423464 17 H 2.705686 2.912976 4.313548 5.579933 7.429277 18 H 3.880014 4.925817 4.855611 6.905809 9.332244 19 H 3.879162 4.927707 4.859210 6.910824 9.336911 20 H 6.195951 6.989275 7.287919 9.285257 11.540791 21 H 6.195724 6.990567 7.290885 9.289263 11.544521 22 H 6.758530 7.219306 8.103258 9.858380 11.812592 23 H 5.068797 3.862612 5.316038 3.130398 1.086443 24 H 6.241587 6.188306 5.151630 3.174101 3.409975 25 H 8.350002 7.943639 7.484768 5.234986 3.877540 26 H 8.875136 8.006229 8.477130 6.007192 3.405514 27 H 7.520090 6.312786 7.601147 5.211198 2.153198 11 12 13 14 15 11 C 0.000000 12 C 1.402095 0.000000 13 C 2.428115 1.397106 0.000000 14 C 2.807237 2.421099 1.395560 0.000000 15 C 2.428842 2.791729 2.414496 1.395553 0.000000 16 H 7.291372 8.535584 9.705008 9.800031 8.744717 17 H 7.298429 8.543875 9.713418 9.807511 8.750905 18 H 8.900565 9.968372 11.268749 11.606723 10.711204 19 H 8.906402 9.975538 11.276054 11.613089 10.716297 20 H 11.230518 12.355125 13.628630 13.879215 12.896302 21 H 11.235281 12.361134 13.634824 13.884546 12.900438 22 H 11.681265 12.902007 14.108815 14.212021 13.121749 23 H 2.166049 3.408704 3.877060 3.398665 2.147562 24 H 2.167919 1.086358 2.145728 3.397860 3.877937 25 H 3.409765 2.152951 1.086831 2.156867 3.401129 26 H 3.893747 3.405700 2.156089 1.086510 2.156403 27 H 3.410462 3.878480 3.401224 2.157055 1.086762 16 17 18 19 20 16 H 0.000000 17 H 1.782338 0.000000 18 H 2.515985 3.083983 0.000000 19 H 3.083974 2.515963 1.784622 0.000000 20 H 4.224032 4.585532 2.460400 3.040062 0.000000 21 H 4.585761 4.223649 3.041365 2.460793 1.788281 22 H 4.541323 4.541535 3.621412 3.621595 1.787062 23 H 6.654014 6.658241 8.719521 8.722779 10.827574 24 H 8.719078 8.727981 9.900646 9.908561 12.331554 25 H 10.656783 10.665839 12.110064 12.118100 14.502636 26 H 10.810656 10.818217 12.666042 12.672546 14.920088 27 H 9.055039 9.060294 11.171865 11.176156 13.255442 21 22 23 24 25 21 H 0.000000 22 H 1.787063 0.000000 23 H 10.830056 10.992614 0.000000 24 H 12.338265 12.999936 4.318464 0.000000 25 H 14.509562 15.045626 4.963891 2.461512 0.000000 26 H 14.925578 15.217785 4.294035 4.292214 2.486132 27 H 13.258849 13.359331 2.464626 4.964700 4.301881 26 27 26 H 0.000000 27 H 2.486972 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.200138 0.649173 -0.001533 2 6 0 -5.573968 -0.006953 0.003200 3 8 0 -3.246516 -0.437972 -0.004855 4 8 0 -6.515224 1.045322 0.006548 5 6 0 -7.852153 0.582563 0.010811 6 6 0 -1.941328 -0.186270 -0.011298 7 16 0 -1.276267 1.357813 -0.006430 8 16 0 -1.029812 -1.686384 -0.002928 9 80 0 1.160294 -0.525965 -0.000845 10 6 0 3.316482 1.645403 -0.003191 11 6 0 3.123731 0.256414 0.002096 12 6 0 4.242648 -0.588480 0.009058 13 6 0 5.532277 -0.051115 0.010714 14 6 0 5.716654 1.332201 0.005450 15 6 0 4.607604 2.179271 -0.001475 16 1 0 -4.043206 1.262543 0.889119 17 1 0 -4.049350 1.262596 -0.893208 18 1 0 -5.686050 -0.643027 0.895860 19 1 0 -5.692256 -0.642899 -0.888751 20 1 0 -8.066939 -0.022667 0.905175 21 1 0 -8.073186 -0.021092 -0.883095 22 1 0 -8.494735 1.465988 0.013834 23 1 0 2.464653 2.319729 -0.008668 24 1 0 4.121760 -1.668083 0.013291 25 1 0 6.391793 -0.716250 0.016087 26 1 0 6.720434 1.748047 0.006740 27 1 0 4.743922 3.257442 -0.005575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3197843 0.1127238 0.1040600 Leave Link 202 at Mon Feb 11 18:56:03 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1256.4566607357 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 18:56:05 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2890 LenP2D= 11264. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1734 NPtTot= 231182 NUsed= 239040 NTot= 239056 NSgBfM= 262 262 262 262. Leave Link 302 at Mon Feb 11 18:56:10 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 18:56:12 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 9938.68765204758 Leave Link 401 at Mon Feb 11 18:56:26 2008, MaxMem= 222822400 cpu: 12.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239039 words used for storage of precomputed grid. IEnd= 506740 IEndB= 506740 NGot= 222822400 MDV= 222408753 LenX= 222408753 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1475.60106914669 DIIS: error= 1.12D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1475.60106914669 IErMin= 1 ErrMin= 1.12D-01 ErrMax= 1.12D-01 EMaxC= 1.00D-01 BMatC= 3.78D+00 BMatP= 3.78D+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 Recover alternate guess density for next cycle. RMSDP=8.56D-02 MaxDP=6.94D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.53D-02 CP: 7.89D-01 E= -1374.89099436520 Delta-E= 100.710074781491 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.41D+00 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1475.60106914669 IErMin= 1 ErrMin= 1.12D-01 ErrMax= 1.41D+00 EMaxC= 1.00D+00 BMatC= 2.15D+02 BMatP= 3.78D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D+00 0.405D-02 Coeff: 0.996D+00 0.405D-02 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=2.19D-02 MaxDP=7.44D-01 DE= 1.01D+02 OVMax= 9.65D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-02 CP: 5.98D-01 4.94D-02 E= -1487.33947105383 Delta-E= -112.448476688628 Rises=F Damp=F DIIS: error= 7.60D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1487.33947105383 IErMin= 3 ErrMin= 7.60D-02 ErrMax= 7.60D-02 EMaxC= 1.00D+00 BMatC= 1.58D+00 BMatP= 3.78D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.312D+00 0.259D-02 0.685D+00 Coeff: 0.312D+00 0.259D-02 0.685D+00 Gap= 0.384 Goal= None Shift= 0.000 RMSDP=1.11D-02 MaxDP=4.60D-01 DE=-1.12D+02 OVMax= 8.06D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.07D-02 CP: 6.08D-01 4.94D-02 8.23D-01 E= -1485.66878259605 Delta-E= 1.670688457781 Rises=F Damp=F DIIS: error= 9.01D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1487.33947105383 IErMin= 3 ErrMin= 7.60D-02 ErrMax= 9.01D-02 EMaxC= 1.00D+00 BMatC= 2.80D+00 BMatP= 1.58D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-01 0.268D-02 0.554D+00 0.377D+00 Coeff: 0.664D-01 0.268D-02 0.554D+00 0.377D+00 Gap= -0.171 Goal= None Shift= 0.000 RMSDP=8.99D-03 MaxDP=4.26D-01 DE= 1.67D+00 OVMax= 7.32D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.38D-03 CP: 5.94D-01 5.07D-02 9.33D-01 2.88D-01 E= -1488.66681074018 Delta-E= -2.998028144129 Rises=F Damp=F DIIS: error= 2.74D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.66681074018 IErMin= 5 ErrMin= 2.74D-02 ErrMax= 2.74D-02 EMaxC= 1.00D+00 BMatC= 1.66D-01 BMatP= 1.58D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-03 0.265D-03 0.196D+00 0.163D+00 0.641D+00 Coeff: -0.614D-03 0.265D-03 0.196D+00 0.163D+00 0.641D+00 Gap= 0.198 Goal= None Shift= 0.000 RMSDP=3.41D-03 MaxDP=2.80D-01 DE=-3.00D+00 OVMax= 2.78D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.86D-03 CP: 5.91D-01 5.09D-02 9.28D-01 3.67D-01 6.24D-01 E= -1488.74704977497 Delta-E= -0.080239034787 Rises=F Damp=F DIIS: error= 2.66D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.74704977497 IErMin= 6 ErrMin= 2.66D-02 ErrMax= 2.66D-02 EMaxC= 1.00D+00 BMatC= 1.05D-01 BMatP= 1.66D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02-0.305D-03 0.239D-01 0.998D-02 0.430D+00 0.538D+00 Coeff: -0.157D-02-0.305D-03 0.239D-01 0.998D-02 0.430D+00 0.538D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.77D-03 MaxDP=1.10D-01 DE=-8.02D-02 OVMax= 1.62D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 8.72D-04 CP: 5.89D-01 5.11D-02 9.31D-01 3.26D-01 7.77D-01 CP: 5.43D-01 E= -1488.85964633236 Delta-E= -0.112596557392 Rises=F Damp=F DIIS: error= 5.69D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.85964633236 IErMin= 7 ErrMin= 5.69D-03 ErrMax= 5.69D-03 EMaxC= 1.00D+00 BMatC= 1.17D-02 BMatP= 1.05D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-03-0.203D-04 0.231D-02-0.653D-02 0.200D+00 0.321D+00 Coeff-Com: 0.484D+00 Coeff: -0.894D-03-0.203D-04 0.231D-02-0.653D-02 0.200D+00 0.321D+00 Coeff: 0.484D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.87D-04 MaxDP=1.89D-02 DE=-1.13D-01 OVMax= 2.60D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 2.21D-04 CP: 5.90D-01 5.10D-02 9.31D-01 3.33D-01 7.83D-01 CP: 6.04D-01 5.56D-01 E= -1488.87202121196 Delta-E= -0.012374879602 Rises=F Damp=F DIIS: error= 8.02D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87202121196 IErMin= 8 ErrMin= 8.02D-04 ErrMax= 8.02D-04 EMaxC= 1.00D+00 BMatC= 3.85D-04 BMatP= 1.17D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-03 0.733D-04 0.254D-02-0.386D-02 0.381D-01 0.651D-01 Coeff-Com: 0.174D+00 0.724D+00 Coeff: -0.305D-03 0.733D-04 0.254D-02-0.386D-02 0.381D-01 0.651D-01 Coeff: 0.174D+00 0.724D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=3.34D-03 DE=-1.24D-02 OVMax= 6.72D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 9.30D-05 CP: 5.90D-01 5.10D-02 9.31D-01 3.30D-01 7.83D-01 CP: 6.01D-01 5.62D-01 7.86D-01 E= -1488.87232447182 Delta-E= -0.000303259857 Rises=F Damp=F DIIS: error= 4.48D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87232447182 IErMin= 9 ErrMin= 4.48D-04 ErrMax= 4.48D-04 EMaxC= 1.00D+00 BMatC= 1.00D-04 BMatP= 3.85D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-04 0.599D-05 0.199D-02-0.116D-02 0.202D-02 0.145D-02 Coeff-Com: 0.441D-01 0.403D+00 0.549D+00 Coeff: -0.628D-04 0.599D-05 0.199D-02-0.116D-02 0.202D-02 0.145D-02 Coeff: 0.441D-01 0.403D+00 0.549D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.97D-05 MaxDP=2.44D-03 DE=-3.03D-04 OVMax= 3.62D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.80D-05 CP: 5.90D-01 5.10D-02 9.31D-01 3.30D-01 7.84D-01 CP: 5.96D-01 5.72D-01 8.54D-01 6.32D-01 E= -1488.87241804796 Delta-E= -0.000093576141 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.87241804796 IErMin=10 ErrMin= 2.09D-04 ErrMax= 2.09D-04 EMaxC= 1.00D+00 BMatC= 1.14D-05 BMatP= 1.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-04-0.964D-05 0.101D-02-0.374D-03-0.142D-02-0.411D-02 Coeff-Com: 0.106D-01 0.172D+00 0.310D+00 0.513D+00 Coeff: -0.300D-04-0.964D-05 0.101D-02-0.374D-03-0.142D-02-0.411D-02 Coeff: 0.106D-01 0.172D+00 0.310D+00 0.513D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=9.21D-04 DE=-9.36D-05 OVMax= 1.41D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 5.90D-01 5.10D-02 9.31D-01 3.30D-01 7.84D-01 CP: 5.96D-01 5.75D-01 8.56D-01 6.92D-01 6.23D-01 E= -1488.87242855741 Delta-E= -0.000010509454 Rises=F Damp=F DIIS: error= 8.76D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1488.87242855741 IErMin=11 ErrMin= 8.76D-05 ErrMax= 8.76D-05 EMaxC= 1.00D+00 BMatC= 1.36D-06 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-04-0.216D-05 0.370D-03-0.106D-03-0.105D-02-0.237D-02 Coeff-Com: 0.139D-04 0.476D-01 0.102D+00 0.295D+00 0.559D+00 Coeff: -0.152D-04-0.216D-05 0.370D-03-0.106D-03-0.105D-02-0.237D-02 Coeff: 0.139D-04 0.476D-01 0.102D+00 0.295D+00 0.559D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.00D-06 MaxDP=2.19D-04 DE=-1.05D-05 OVMax= 4.97D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.86D-06 CP: 5.90D-01 5.10D-02 9.31D-01 3.30D-01 7.84D-01 CP: 5.96D-01 5.74D-01 8.61D-01 6.81D-01 6.98D-01 CP: 6.53D-01 E= -1488.87242985714 Delta-E= -0.000001299725 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.87242985714 IErMin=12 ErrMin= 2.76D-05 ErrMax= 2.76D-05 EMaxC= 1.00D+00 BMatC= 1.88D-07 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-05 0.941D-06 0.118D-03-0.290D-04-0.504D-03-0.948D-03 Coeff-Com: -0.151D-02 0.868D-02 0.252D-01 0.119D+00 0.335D+00 0.515D+00 Coeff: -0.602D-05 0.941D-06 0.118D-03-0.290D-04-0.504D-03-0.948D-03 Coeff: -0.151D-02 0.868D-02 0.252D-01 0.119D+00 0.335D+00 0.515D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=8.55D-05 DE=-1.30D-06 OVMax= 1.43D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 5.90D-01 5.10D-02 9.31D-01 3.30D-01 7.84D-01 CP: 5.96D-01 5.74D-01 8.62D-01 6.82D-01 7.01D-01 CP: 7.28D-01 6.75D-01 E= -1488.87243004900 Delta-E= -0.000000191861 Rises=F Damp=F DIIS: error= 5.28D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1488.87243004900 IErMin=13 ErrMin= 5.28D-06 ErrMax= 5.28D-06 EMaxC= 1.00D+00 BMatC= 1.30D-08 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-06 0.360D-06 0.138D-04 0.133D-06-0.135D-03-0.154D-03 Coeff-Com: -0.847D-03-0.131D-02 0.594D-03 0.232D-01 0.969D-01 0.249D+00 Coeff-Com: 0.633D+00 Coeff: -0.239D-06 0.360D-06 0.138D-04 0.133D-06-0.135D-03-0.154D-03 Coeff: -0.847D-03-0.131D-02 0.594D-03 0.232D-01 0.969D-01 0.249D+00 Coeff: 0.633D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.60D-07 MaxDP=2.50D-05 DE=-1.92D-07 OVMax= 3.78D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.48D-07 CP: 5.90D-01 5.10D-02 9.31D-01 3.30D-01 7.84D-01 CP: 5.96D-01 5.74D-01 8.62D-01 6.85D-01 7.06D-01 CP: 7.31D-01 7.46D-01 7.22D-01 E= -1488.87243006269 Delta-E= -0.000000013693 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1488.87243006269 IErMin=14 ErrMin= 2.28D-06 ErrMax= 2.28D-06 EMaxC= 1.00D+00 BMatC= 1.74D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-06-0.234D-07-0.507D-05 0.231D-05-0.426D-04 0.313D-05 Coeff-Com: -0.379D-03-0.150D-02-0.182D-02 0.273D-02 0.262D-01 0.859D-01 Coeff-Com: 0.328D+00 0.561D+00 Coeff: 0.222D-06-0.234D-07-0.507D-05 0.231D-05-0.426D-04 0.313D-05 Coeff: -0.379D-03-0.150D-02-0.182D-02 0.273D-02 0.262D-01 0.859D-01 Coeff: 0.328D+00 0.561D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=1.03D-05 DE=-1.37D-08 OVMax= 1.55D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 5.90D-01 5.10D-02 9.31D-01 3.30D-01 7.84D-01 CP: 5.96D-01 5.74D-01 8.62D-01 6.85D-01 7.07D-01 CP: 7.35D-01 7.43D-01 7.92D-01 7.59D-01 E= -1488.87243006444 Delta-E= -0.000000001752 Rises=F Damp=F DIIS: error= 8.27D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1488.87243006444 IErMin=15 ErrMin= 8.27D-07 ErrMax= 8.27D-07 EMaxC= 1.00D+00 BMatC= 2.10D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-06-0.202D-07-0.493D-05 0.151D-05-0.132D-04 0.186D-04 Coeff-Com: -0.976D-04-0.441D-03-0.739D-03-0.984D-03 0.326D-02 0.127D-01 Coeff-Com: 0.854D-01 0.277D+00 0.624D+00 Coeff: 0.178D-06-0.202D-07-0.493D-05 0.151D-05-0.132D-04 0.186D-04 Coeff: -0.976D-04-0.441D-03-0.739D-03-0.984D-03 0.326D-02 0.127D-01 Coeff: 0.854D-01 0.277D+00 0.624D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.85D-08 MaxDP=2.50D-06 DE=-1.75D-09 OVMax= 5.90D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 5.19D-08 CP: 5.90D-01 5.10D-02 9.31D-01 3.30D-01 7.84D-01 CP: 5.96D-01 5.74D-01 8.62D-01 6.85D-01 7.07D-01 CP: 7.35D-01 7.46D-01 8.01D-01 8.30D-01 7.46D-01 E= -1488.87243006462 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1488.87243006462 IErMin=16 ErrMin= 3.79D-07 ErrMax= 3.79D-07 EMaxC= 1.00D+00 BMatC= 3.78D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.986D-07-0.251D-08-0.216D-05 0.534D-06-0.438D-05 0.919D-05 Coeff-Com: -0.651D-06 0.662D-04-0.405D-05-0.640D-03-0.775D-03-0.399D-02 Coeff-Com: 0.336D-02 0.842D-01 0.369D+00 0.549D+00 Coeff: 0.986D-07-0.251D-08-0.216D-05 0.534D-06-0.438D-05 0.919D-05 Coeff: -0.651D-06 0.662D-04-0.405D-05-0.640D-03-0.775D-03-0.399D-02 Coeff: 0.336D-02 0.842D-01 0.369D+00 0.549D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=9.27D-07 DE=-1.75D-10 OVMax= 2.18D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.67D-08 CP: 5.90D-01 5.10D-02 9.31D-01 3.30D-01 7.84D-01 CP: 5.96D-01 5.74D-01 8.62D-01 6.85D-01 7.07D-01 CP: 7.36D-01 7.46D-01 8.03D-01 8.42D-01 8.33D-01 CP: 7.73D-01 E= -1488.87243006461 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 9.52D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1488.87243006462 IErMin=17 ErrMin= 9.52D-08 ErrMax= 9.52D-08 EMaxC= 1.00D+00 BMatC= 2.75D-12 BMatP= 3.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-07-0.342D-10-0.413D-06 0.890D-07-0.775D-06 0.101D-05 Coeff-Com: 0.131D-04 0.879D-04 0.867D-04-0.162D-03-0.570D-03-0.349D-02 Coeff-Com: -0.129D-01-0.920D-02 0.663D-01 0.250D+00 0.709D+00 Coeff: 0.190D-07-0.342D-10-0.413D-06 0.890D-07-0.775D-06 0.101D-05 Coeff: 0.131D-04 0.879D-04 0.867D-04-0.162D-03-0.570D-03-0.349D-02 Coeff: -0.129D-01-0.920D-02 0.663D-01 0.250D+00 0.709D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=6.88D-07 DE= 6.37D-12 OVMax= 7.31D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 6.53D-09 CP: 5.90D-01 5.10D-02 9.31D-01 3.30D-01 7.84D-01 CP: 5.96D-01 5.74D-01 8.62D-01 6.85D-01 7.07D-01 CP: 7.36D-01 7.46D-01 8.05D-01 8.50D-01 8.55D-01 CP: 8.33D-01 7.81D-01 E= -1488.87243006440 Delta-E= 0.000000000208 Rises=F Damp=F DIIS: error= 4.57D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -1488.87243006462 IErMin=18 ErrMin= 4.57D-08 ErrMax= 4.57D-08 EMaxC= 1.00D+00 BMatC= 4.60D-13 BMatP= 2.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-08 0.197D-09-0.709D-07 0.503D-08-0.234D-06-0.140D-06 Coeff-Com: 0.630D-05 0.376D-04 0.390D-04-0.460D-04-0.182D-03-0.135D-02 Coeff-Com: -0.635D-02-0.104D-01 0.734D-02 0.915D-01 0.401D+00 0.518D+00 Coeff: 0.654D-08 0.197D-09-0.709D-07 0.503D-08-0.234D-06-0.140D-06 Coeff: 0.630D-05 0.376D-04 0.390D-04-0.460D-04-0.182D-03-0.135D-02 Coeff: -0.635D-02-0.104D-01 0.734D-02 0.915D-01 0.401D+00 0.518D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.31D-09 MaxDP=1.08D-07 DE= 2.08D-10 OVMax= 2.51D-07 SCF Done: E(RB+HF-LYP) = -1488.87243006 A.U. after 18 cycles Convg = 0.3310D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378891082821D+03 PE=-5.980175236066D+03 EE= 1.855955062445D+03 Leave Link 502 at Mon Feb 11 19:06:42 2008, MaxMem= 222822400 cpu: 614.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2890 LenP2D= 11264. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 19:06:47 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 19:06:49 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 19:09:00 2008, MaxMem= 222822400 cpu: 129.0 (Enter D:\g03w\l716.exe) Dipole =-1.49323183D-01-2.30837816D-01 4.53420162D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001393485 -0.003123867 0.000091475 2 6 0.000832847 0.003084108 0.000011216 3 8 -0.000074436 0.000099291 0.000493260 4 8 0.000652945 -0.000927742 -0.000008948 5 6 -0.001810914 0.000936677 0.000002829 6 6 -0.000127939 0.000548953 -0.001512610 7 16 0.000098913 -0.000610086 0.000494667 8 16 -0.000331169 0.000850414 0.000424997 9 80 0.000795701 -0.001445974 0.000026784 10 6 0.000411061 0.000169267 -0.000002002 11 6 0.000542123 0.000945761 0.000001491 12 6 0.000214350 -0.000646587 -0.000005553 13 6 -0.000301370 -0.000036363 0.000001019 14 6 -0.000189451 0.000074038 -0.000000761 15 6 -0.000145197 0.000123241 0.000003699 16 1 0.000411388 0.000971773 0.000311663 17 1 0.000452814 0.000999170 -0.000335442 18 1 -0.000300124 -0.000799501 0.000369110 19 1 -0.000301192 -0.000798734 -0.000364307 20 1 0.000271929 -0.000275368 -0.000065672 21 1 0.000270235 -0.000279769 0.000063597 22 1 0.000277287 0.000046867 0.000000172 23 1 0.000178059 0.000109517 -0.000001758 24 1 -0.000011905 -0.000193312 0.000003399 25 1 -0.000192355 -0.000139119 -0.000002614 26 1 -0.000210884 0.000086353 -0.000001454 27 1 -0.000019232 0.000230994 0.000001745 ------------------------------------------------------------------- Cartesian Forces: Max 0.003123867 RMS 0.000715719 Leave Link 716 at Mon Feb 11 19:09:02 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002719765 RMS 0.000465360 Search for a local minimum. Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Trust test= 1.23D+00 RLast= 6.39D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00367 0.00473 0.00478 Eigenvalues --- 0.00480 0.00481 0.00484 0.00531 0.00596 Eigenvalues --- 0.00625 0.00628 0.00721 0.05110 0.05264 Eigenvalues --- 0.05333 0.05677 0.09560 0.10079 0.10512 Eigenvalues --- 0.10727 0.11663 0.13295 0.13332 0.15239 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.17093 0.18978 0.19798 Eigenvalues --- 0.21178 0.21932 0.21988 0.22000 0.22049 Eigenvalues --- 0.22299 0.23151 0.23502 0.24557 0.24905 Eigenvalues --- 0.25000 0.25000 0.25007 0.25245 0.25582 Eigenvalues --- 0.27900 0.27914 0.27957 0.28024 0.28054 Eigenvalues --- 0.28093 0.28631 0.28851 0.29215 0.29224 Eigenvalues --- 0.29225 0.29635 0.29766 0.29818 0.30227 Eigenvalues --- 0.30926 0.32019 0.34847 0.39295 0.46191 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.54454709D-04. Quartic linear search produced a step of 0.08081. Iteration 1 RMS(Cart)= 0.19891281 RMS(Int)= 0.00714438 Iteration 2 RMS(Cart)= 0.02442930 RMS(Int)= 0.00327985 Iteration 3 RMS(Cart)= 0.00010502 RMS(Int)= 0.00327958 Iteration 4 RMS(Cart)= 0.00000282 RMS(Int)= 0.00327958 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00327958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87706 -0.00052 0.00107 0.00376 0.00483 2.88190 R2 2.73279 -0.00057 0.00051 -0.00839 -0.00788 2.72491 R3 2.06501 0.00023 0.00038 0.00427 0.00465 2.06966 R4 2.06500 0.00023 0.00038 0.00426 0.00464 2.06964 R5 2.66797 -0.00061 0.00071 -0.00175 -0.00104 2.66692 R6 2.08213 0.00014 0.00036 0.00373 0.00409 2.08622 R7 2.08213 0.00014 0.00036 0.00373 0.00408 2.08621 R8 2.51192 -0.00068 0.00136 0.00814 0.00950 2.52143 R9 2.67351 -0.00107 0.00080 -0.00557 -0.00477 2.66873 R10 2.08069 0.00026 0.00039 0.00433 0.00472 2.08541 R11 2.08069 0.00026 0.00039 0.00433 0.00472 2.08541 R12 2.06436 0.00020 0.00035 0.00287 0.00322 2.06758 R13 3.17706 -0.00060 -0.00055 -0.00305 -0.00360 3.17345 R14 3.31714 -0.00052 -0.00097 -0.00577 -0.00674 3.31040 R15 4.68375 -0.00128 -0.00217 -0.02770 -0.02987 4.65389 R16 3.99408 0.00003 -0.00046 0.00118 0.00071 3.99480 R17 2.64998 0.00036 0.00021 0.00115 0.00136 2.65134 R18 2.64022 0.00053 0.00028 0.00313 0.00342 2.64364 R19 2.05308 0.00021 0.00017 0.00104 0.00121 2.05429 R20 2.64958 0.00059 0.00014 0.00179 0.00193 2.65151 R21 2.64015 0.00058 0.00026 0.00322 0.00348 2.64363 R22 2.05292 0.00019 0.00021 0.00122 0.00142 2.05434 R23 2.63723 0.00044 0.00035 0.00272 0.00307 2.64029 R24 2.05381 0.00024 0.00022 0.00169 0.00191 2.05572 R25 2.63721 0.00047 0.00033 0.00283 0.00316 2.64037 R26 2.05321 0.00023 0.00021 0.00151 0.00172 2.05493 R27 2.05368 0.00023 0.00022 0.00168 0.00189 2.05558 A1 1.84531 0.00006 -0.00027 0.00311 0.00283 1.84814 A2 1.94868 -0.00018 -0.00006 -0.00320 -0.00331 1.94538 A3 1.94870 -0.00021 -0.00006 -0.00329 -0.00340 1.94530 A4 1.90619 0.00040 0.00024 0.00947 0.00971 1.91590 A5 1.90619 0.00046 0.00024 0.01026 0.01050 1.91669 A6 1.90727 -0.00048 -0.00007 -0.01487 -0.01502 1.89225 A7 1.85501 0.00028 -0.00036 0.00398 0.00361 1.85862 A8 1.92101 -0.00016 0.00004 -0.00221 -0.00219 1.91882 A9 1.92101 -0.00015 0.00004 -0.00212 -0.00210 1.91891 A10 1.93964 0.00025 -0.00009 0.00588 0.00579 1.94543 A11 1.93964 0.00025 -0.00009 0.00595 0.00587 1.94551 A12 1.88781 -0.00047 0.00044 -0.01123 -0.01082 1.87699 A13 2.10036 -0.00059 -0.00036 -0.00706 -0.00742 2.09293 A14 1.96734 0.00014 -0.00033 0.00430 0.00398 1.97131 A15 1.94613 0.00027 0.00013 0.00568 0.00580 1.95193 A16 1.94613 0.00027 0.00013 0.00568 0.00580 1.95193 A17 1.86644 0.00022 -0.00021 0.00249 0.00227 1.86871 A18 1.89540 -0.00040 -0.00007 -0.00720 -0.00729 1.88812 A19 1.90448 -0.00018 0.00001 -0.00343 -0.00342 1.90106 A20 1.90448 -0.00018 0.00001 -0.00341 -0.00341 1.90107 A21 2.16798 0.00016 0.00130 0.00284 -0.01639 2.15159 A22 1.92627 0.00016 0.00013 0.00352 -0.01633 1.90993 A23 2.18885 -0.00030 -0.00144 -0.00164 -0.02340 2.16545 A24 1.62957 -0.00226 -0.00261 -0.01519 -0.01779 1.61178 A25 3.03354 0.00272 0.00082 0.02022 0.02105 3.05459 A26 2.10076 -0.00015 -0.00010 -0.00178 -0.00188 2.09887 A27 2.10253 0.00005 0.00009 0.00092 0.00100 2.10353 A28 2.07990 0.00010 0.00002 0.00086 0.00088 2.08078 A29 2.08787 0.00014 0.00008 0.00137 0.00145 2.08932 A30 2.11565 -0.00033 -0.00029 -0.00414 -0.00443 2.11121 A31 2.07967 0.00018 0.00021 0.00277 0.00298 2.08265 A32 2.10003 -0.00012 -0.00009 -0.00144 -0.00152 2.09851 A33 2.10605 0.00009 0.00009 0.00110 0.00119 2.10724 A34 2.07710 0.00003 0.00000 0.00034 0.00034 2.07744 A35 2.09810 -0.00002 -0.00003 -0.00012 -0.00014 2.09796 A36 2.08820 0.00002 0.00000 -0.00023 -0.00024 2.08796 A37 2.09689 0.00000 0.00003 0.00035 0.00038 2.09727 A38 2.09056 0.00004 0.00003 0.00019 0.00022 2.09078 A39 2.09605 -0.00002 -0.00002 -0.00013 -0.00015 2.09590 A40 2.09657 -0.00002 -0.00001 -0.00006 -0.00007 2.09650 A41 2.09725 0.00007 -0.00003 0.00038 0.00035 2.09760 A42 2.08864 -0.00004 0.00001 -0.00057 -0.00056 2.08808 A43 2.09730 -0.00002 0.00002 0.00018 0.00021 2.09751 D1 3.14154 -0.00002 0.00000 -0.00104 -0.00104 3.14050 D2 1.03953 -0.00040 0.00030 -0.00924 -0.00894 1.03059 D3 -1.03963 0.00037 -0.00029 0.00730 0.00700 -1.03264 D4 1.07044 -0.00045 -0.00009 -0.01260 -0.01266 1.05778 D5 -1.03157 -0.00083 0.00021 -0.02080 -0.02056 -1.05213 D6 -3.11073 -0.00006 -0.00038 -0.00426 -0.00463 -3.11536 D7 -1.07054 0.00046 0.00009 0.01142 0.01149 -1.05905 D8 3.11064 0.00008 0.00039 0.00322 0.00359 3.11423 D9 1.03147 0.00085 -0.00021 0.01976 0.01952 1.05100 D10 3.13990 -0.00001 -0.00012 -0.00106 -0.00118 3.13872 D11 -1.04416 0.00003 -0.00022 0.00193 0.00172 -1.04244 D12 1.04076 -0.00004 -0.00003 -0.00436 -0.00440 1.03636 D13 3.14132 0.00001 -0.00002 0.00113 0.00111 -3.14076 D14 -1.05193 0.00013 -0.00024 0.00417 0.00394 -1.04799 D15 1.05139 -0.00012 0.00020 -0.00207 -0.00188 1.04951 D16 0.00697 -0.00064 0.00059 -0.17374 -0.17024 -0.16327 D17 3.13488 0.00071 -0.00058 0.18889 0.18540 -2.96290 D18 1.06032 -0.00006 -0.00001 0.00125 0.00125 1.06157 D19 -1.06166 0.00007 -0.00010 0.00250 0.00240 -1.05925 D20 3.14093 0.00000 -0.00005 0.00187 0.00182 -3.14044 D21 -3.13409 -0.00073 0.00064 -0.19997 -0.19551 2.95358 D22 -0.00638 0.00064 -0.00055 0.16801 0.16364 0.15726 D23 3.14116 0.00000 -0.00002 0.00062 0.00060 -3.14143 D24 3.14150 0.00000 -0.00001 0.00064 0.00063 -3.14106 D25 0.00008 0.00000 0.00000 0.00068 0.00068 0.00076 D26 -3.14148 0.00000 0.00001 0.00035 0.00036 -3.14112 D27 -0.00005 0.00000 0.00000 0.00031 0.00030 0.00025 D28 0.00011 0.00000 0.00001 0.00020 0.00021 0.00033 D29 3.14154 0.00000 0.00000 0.00016 0.00015 -3.14149 D30 0.00006 0.00000 0.00001 -0.00042 -0.00041 -0.00035 D31 -3.14154 0.00000 0.00000 -0.00025 -0.00024 3.14140 D32 -3.14153 0.00000 0.00001 -0.00027 -0.00027 3.14139 D33 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D34 3.14144 0.00000 -0.00001 -0.00007 -0.00008 3.14136 D35 -0.00020 0.00000 -0.00002 0.00014 0.00012 -0.00008 D36 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D37 3.14155 0.00000 0.00000 0.00018 0.00018 -3.14145 D38 0.00000 0.00000 0.00000 -0.00015 -0.00015 -0.00015 D39 -3.14155 0.00000 0.00000 -0.00017 -0.00017 3.14147 D40 -3.14154 0.00000 0.00001 -0.00035 -0.00035 3.14130 D41 0.00010 0.00000 0.00001 -0.00038 -0.00037 -0.00027 D42 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 D43 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D44 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14156 D45 -0.00003 0.00000 0.00000 0.00004 0.00003 0.00000 D46 -0.00004 0.00000 0.00000 0.00025 0.00024 0.00020 D47 3.14157 0.00000 0.00000 0.00007 0.00007 -3.14155 D48 3.14155 0.00000 0.00000 0.00027 0.00027 -3.14137 D49 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00007 Item Value Threshold Converged? Maximum Force 0.002720 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.841939 0.001800 NO RMS Displacement 0.205174 0.001200 NO Predicted change in Energy=-2.919934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 19:09:04 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.235175 0.746114 -0.162111 2 6 0 5.612639 0.106226 -0.024760 3 8 0 3.303612 -0.346605 -0.294052 4 8 0 6.535663 1.166024 0.103898 5 6 0 7.869128 0.721355 0.240067 6 6 0 1.999946 -0.096946 -0.429817 7 16 0 1.328579 1.429526 -0.231668 8 16 0 1.100868 -1.592294 -0.273774 9 80 0 -1.051976 -0.402975 -0.147989 10 6 0 -3.127689 1.847481 -0.084885 11 6 0 -2.980709 0.453486 -0.024405 12 6 0 -4.120587 -0.352218 0.117916 13 6 0 -5.389721 0.230755 0.198489 14 6 0 -5.530435 1.619513 0.137919 15 6 0 -4.398612 2.426466 -0.003645 16 1 0 4.178759 1.389895 -1.046339 17 1 0 3.982159 1.345418 0.718967 18 1 0 5.830118 -0.513414 -0.912183 19 1 0 5.633473 -0.557083 0.857481 20 1 0 8.199901 0.140644 -0.638108 21 1 0 8.002969 0.093999 1.138033 22 1 0 8.496947 1.612580 0.333073 23 1 0 -2.257842 2.490113 -0.195054 24 1 0 -4.033206 -1.434684 0.167357 25 1 0 -6.266821 -0.403253 0.308621 26 1 0 -6.517866 2.070640 0.200756 27 1 0 -4.500906 3.508355 -0.051434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525034 0.000000 3 O 1.441962 2.368370 0.000000 4 O 2.353577 1.411275 3.590621 0.000000 5 C 3.656224 2.353777 4.719085 1.412234 0.000000 6 C 2.403885 3.641002 1.334282 4.738424 5.963695 7 S 2.986669 4.488552 2.656932 5.224534 6.595667 8 S 3.912097 4.827324 2.530659 6.106386 7.171217 9 Hg 5.410598 6.685175 4.358402 7.752256 9.000045 10 C 7.445182 8.912290 6.798485 9.689189 11.059102 11 C 7.223128 8.600361 6.340785 9.543872 10.856365 12 C 8.432289 9.745060 7.435622 10.763870 12.038303 13 C 9.645427 11.005329 8.726396 11.962377 13.267988 14 C 9.809179 11.246537 9.060497 12.074664 13.430019 15 C 8.797214 10.276629 8.191369 11.007208 12.388069 16 H 1.095215 2.178862 2.085006 2.632139 3.964923 17 H 1.095208 2.178805 2.085564 2.632655 3.965770 18 H 2.166302 1.103979 2.606366 2.085839 2.647621 19 H 2.166362 1.103975 2.607408 2.085889 2.648351 20 H 4.038839 2.659193 4.932487 2.090853 1.103552 21 H 4.038799 2.658179 4.932438 2.090852 1.103554 22 H 4.377061 3.273588 5.585912 2.024492 1.094115 23 H 6.723235 8.225350 6.243920 8.897657 10.289478 24 H 8.557486 9.770038 7.431401 10.884333 12.096254 25 H 10.575186 11.895052 9.589557 12.899927 14.180779 26 H 10.840385 12.290603 10.126665 13.085195 14.450181 27 H 9.163042 10.670472 8.708047 11.283461 12.683457 6 7 8 9 10 6 C 0.000000 7 S 1.679319 0.000000 8 S 1.751787 3.030680 0.000000 9 Hg 3.080148 3.005346 2.462730 0.000000 10 C 5.494762 4.478231 5.454211 3.062208 0.000000 11 C 5.027351 4.423299 4.572381 2.113955 1.403027 12 C 6.150293 5.743712 5.380966 3.080528 2.421911 13 C 7.423567 6.837957 6.758275 4.397464 2.794798 14 C 7.744365 6.871591 7.379659 4.922275 2.423799 15 C 6.891355 5.817783 6.816721 4.384808 1.398953 16 H 2.708878 2.964588 4.354736 5.601964 7.383627 17 H 2.707265 2.819976 4.232910 5.399167 7.172738 18 H 3.882826 4.949946 4.892582 6.925273 9.300567 19 H 3.882187 4.864665 4.784966 6.762392 9.133889 20 H 6.208001 7.002962 7.316563 9.280785 11.468812 21 H 6.207326 6.943140 7.244017 9.159305 11.334097 22 H 6.761323 7.192908 8.083407 9.771172 11.634518 23 H 4.987659 3.740134 5.287076 3.134691 1.087082 24 H 6.208469 6.091934 5.155400 3.170426 3.414117 25 H 8.305333 7.832055 7.485709 5.234797 3.882628 26 H 8.811877 7.884461 8.466839 6.009687 3.409500 27 H 7.443282 6.191681 7.579309 5.215644 2.155306 11 12 13 14 15 11 C 0.000000 12 C 1.403116 0.000000 13 C 2.429533 1.398947 0.000000 14 C 2.808393 2.424004 1.397183 0.000000 15 C 2.429718 2.795203 2.417500 1.397224 0.000000 16 H 7.292406 8.559765 9.718488 9.783845 8.702470 17 H 7.059013 8.300465 9.452275 9.534264 8.481047 18 H 8.908070 10.005179 11.299211 11.606647 10.681538 19 H 8.717975 9.784201 11.070942 11.396849 10.501706 20 H 11.201810 12.353498 13.615647 13.831536 12.819909 21 H 11.050867 12.174578 13.426302 13.655784 12.670558 22 H 11.541571 12.771408 13.955898 14.028741 12.925603 23 H 2.167836 3.412714 3.881784 3.402746 2.150253 24 H 2.170186 1.087112 2.148206 3.401570 3.882170 25 H 3.412248 2.155294 1.087841 2.159395 3.405146 26 H 3.895814 3.409406 2.158215 1.087421 2.158618 27 H 3.412324 3.882956 3.405160 2.159515 1.087764 16 17 18 19 20 16 H 0.000000 17 H 1.776776 0.000000 18 H 2.523405 3.087210 0.000000 19 H 3.087304 2.523001 1.781091 0.000000 20 H 4.230469 4.591566 2.473617 3.051256 0.000000 21 H 4.590796 4.231853 3.048543 2.473283 1.787634 22 H 4.538624 4.539119 3.630770 3.630692 1.788302 23 H 6.585210 6.409631 8.657398 8.524440 10.727566 24 H 8.768562 8.501725 9.964904 9.730937 12.360394 25 H 10.684635 10.405182 12.158883 11.913937 14.507865 26 H 10.790572 10.537790 12.664465 12.449548 14.867456 27 H 8.989677 8.788299 11.119603 10.957168 13.152800 21 22 23 24 25 21 H 0.000000 22 H 1.788313 0.000000 23 H 10.620862 10.803446 0.000000 24 H 12.171631 12.896434 4.322880 0.000000 25 H 14.302520 14.900772 4.969625 2.464313 0.000000 26 H 14.684694 15.022381 4.298887 4.296736 2.488936 27 H 13.016126 13.141003 2.467545 4.969934 4.306828 26 27 26 H 0.000000 27 H 2.489730 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.132240 0.650817 -0.083630 2 6 0 5.516447 0.035674 0.093285 3 8 0 3.213483 -0.458269 -0.154813 4 8 0 6.427048 1.111609 0.163058 5 6 0 7.765056 0.690780 0.327504 6 6 0 1.907477 -0.231752 -0.307607 7 16 0 1.218316 1.295772 -0.198809 8 16 0 1.024917 -1.725906 -0.068125 9 80 0 -1.141596 -0.556078 -0.015585 10 6 0 -3.242802 1.670366 -0.086282 11 6 0 -3.080243 0.283902 0.054345 12 6 0 -4.211345 -0.525330 0.240049 13 6 0 -5.487221 0.046722 0.284206 14 6 0 -5.643455 1.428025 0.143803 15 6 0 -4.520423 2.238455 -0.041235 16 1 0 4.071119 1.242187 -1.003435 17 1 0 3.869900 1.296682 0.761069 18 1 0 5.743501 -0.631264 -0.756662 19 1 0 5.542214 -0.575712 1.012146 20 1 0 8.104928 0.064534 -0.515188 21 1 0 7.903369 0.117482 1.260257 22 1 0 8.382481 1.593005 0.370681 23 1 0 -2.379962 2.315554 -0.231148 24 1 0 -4.111873 -1.602113 0.351661 25 1 0 -6.357410 -0.589942 0.428523 26 1 0 -6.636103 1.870667 0.178447 27 1 0 -4.634807 3.314585 -0.151198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2390024 0.1154714 0.1061841 Leave Link 202 at Mon Feb 11 19:09:06 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1262.9137366916 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 19:09:08 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2908 LenP2D= 11323. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231036 NUsed= 238890 NTot= 238906 NSgBfM= 262 262 262 262. Leave Link 302 at Mon Feb 11 19:09:12 2008, MaxMem= 222822400 cpu: 2.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 19:09:15 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 9934.46894357926 Leave Link 401 at Mon Feb 11 19:09:29 2008, MaxMem= 222822400 cpu: 12.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 238889 words used for storage of precomputed grid. IEnd= 506590 IEndB= 506590 NGot= 222822400 MDV= 222408903 LenX= 222408903 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1475.67477210720 DIIS: error= 1.05D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1475.67477210720 IErMin= 1 ErrMin= 1.05D-01 ErrMax= 1.05D-01 EMaxC= 1.00D-01 BMatC= 3.79D+00 BMatP= 3.79D+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 Recover alternate guess density for next cycle. RMSDP=8.56D-02 MaxDP=6.93D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.54D-02 CP: 7.91D-01 E= -1374.40294594252 Delta-E= 101.271826164687 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.52D+00 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1475.67477210720 IErMin= 1 ErrMin= 1.05D-01 ErrMax= 1.52D+00 EMaxC= 1.00D+00 BMatC= 2.14D+02 BMatP= 3.79D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D+00 0.414D-02 Coeff: 0.996D+00 0.414D-02 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=2.18D-02 MaxDP=7.34D-01 DE= 1.01D+02 OVMax= 9.04D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-02 CP: 6.00D-01 4.92D-02 E= -1487.34158289809 Delta-E= -112.938636955574 Rises=F Damp=F DIIS: error= 7.29D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1487.34158289809 IErMin= 3 ErrMin= 7.29D-02 ErrMax= 7.29D-02 EMaxC= 1.00D+00 BMatC= 1.56D+00 BMatP= 3.79D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D+00 0.230D-02 0.689D+00 Coeff: 0.309D+00 0.230D-02 0.689D+00 Gap= 0.388 Goal= None Shift= 0.000 RMSDP=1.12D-02 MaxDP=4.60D-01 DE=-1.13D+02 OVMax= 7.96D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-02 CP: 6.09D-01 4.93D-02 8.23D-01 E= -1485.56645487236 Delta-E= 1.775128025729 Rises=F Damp=F DIIS: error= 7.21D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1487.34158289809 IErMin= 4 ErrMin= 7.21D-02 ErrMax= 7.21D-02 EMaxC= 1.00D+00 BMatC= 2.86D+00 BMatP= 1.56D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-01 0.274D-02 0.558D+00 0.373D+00 Coeff: 0.655D-01 0.274D-02 0.558D+00 0.373D+00 Gap= -0.172 Goal= None Shift= 0.000 RMSDP=9.18D-03 MaxDP=4.09D-01 DE= 1.78D+00 OVMax= 7.32D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.39D-03 CP: 5.95D-01 5.04D-02 9.34D-01 2.76D-01 E= -1488.66055940532 Delta-E= -3.094104532954 Rises=F Damp=F DIIS: error= 1.66D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.66055940532 IErMin= 5 ErrMin= 1.66D-02 ErrMax= 1.66D-02 EMaxC= 1.00D+00 BMatC= 1.68D-01 BMatP= 1.56D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.190D-03 0.198D+00 0.163D+00 0.640D+00 Coeff: -0.124D-02 0.190D-03 0.198D+00 0.163D+00 0.640D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.40D-03 MaxDP=2.78D-01 DE=-3.09D+00 OVMax= 2.66D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.87D-03 CP: 5.92D-01 5.07D-02 9.30D-01 3.54D-01 6.31D-01 E= -1488.73597437810 Delta-E= -0.075414972782 Rises=F Damp=F DIIS: error= 1.70D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.73597437810 IErMin= 5 ErrMin= 1.66D-02 ErrMax= 1.70D-02 EMaxC= 1.00D+00 BMatC= 1.09D-01 BMatP= 1.68D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-02-0.355D-03 0.252D-01 0.122D-01 0.435D+00 0.530D+00 Coeff: -0.179D-02-0.355D-03 0.252D-01 0.122D-01 0.435D+00 0.530D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.79D-03 MaxDP=1.13D-01 DE=-7.54D-02 OVMax= 1.54D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 8.76D-04 CP: 5.90D-01 5.09D-02 9.33D-01 3.14D-01 7.84D-01 CP: 5.32D-01 E= -1488.85316990580 Delta-E= -0.117195527698 Rises=F Damp=F DIIS: error= 4.46D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.85316990580 IErMin= 7 ErrMin= 4.46D-03 ErrMax= 4.46D-03 EMaxC= 1.00D+00 BMatC= 1.20D-02 BMatP= 1.09D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-03-0.883D-05 0.206D-02-0.584D-02 0.200D+00 0.317D+00 Coeff-Com: 0.488D+00 Coeff: -0.930D-03-0.883D-05 0.206D-02-0.584D-02 0.200D+00 0.317D+00 Coeff: 0.488D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=4.91D-04 MaxDP=1.90D-02 DE=-1.17D-01 OVMax= 2.64D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 2.26D-04 CP: 5.91D-01 5.08D-02 9.32D-01 3.21D-01 7.89D-01 CP: 5.98D-01 5.63D-01 E= -1488.86581523517 Delta-E= -0.012645329370 Rises=F Damp=F DIIS: error= 8.51D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.86581523517 IErMin= 8 ErrMin= 8.51D-04 ErrMax= 8.51D-04 EMaxC= 1.00D+00 BMatC= 3.84D-04 BMatP= 1.20D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-03 0.802D-04 0.239D-02-0.368D-02 0.373D-01 0.642D-01 Coeff-Com: 0.175D+00 0.725D+00 Coeff: -0.305D-03 0.802D-04 0.239D-02-0.368D-02 0.373D-01 0.642D-01 Coeff: 0.175D+00 0.725D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=2.92D-03 DE=-1.26D-02 OVMax= 6.17D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 9.08D-05 CP: 5.91D-01 5.08D-02 9.33D-01 3.19D-01 7.89D-01 CP: 5.94D-01 5.69D-01 7.94D-01 E= -1488.86612420090 Delta-E= -0.000308965735 Rises=F Damp=F DIIS: error= 4.76D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.86612420090 IErMin= 9 ErrMin= 4.76D-04 ErrMax= 4.76D-04 EMaxC= 1.00D+00 BMatC= 9.28D-05 BMatP= 3.84D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-04 0.398D-05 0.191D-02-0.112D-02 0.191D-02 0.209D-02 Coeff-Com: 0.437D-01 0.393D+00 0.558D+00 Coeff: -0.524D-04 0.398D-05 0.191D-02-0.112D-02 0.191D-02 0.209D-02 Coeff: 0.437D-01 0.393D+00 0.558D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=4.73D-05 MaxDP=2.26D-03 DE=-3.09D-04 OVMax= 3.33D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.82D-05 CP: 5.91D-01 5.08D-02 9.33D-01 3.18D-01 7.90D-01 CP: 5.90D-01 5.79D-01 8.57D-01 6.52D-01 E= -1488.86620757824 Delta-E= -0.000083377341 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.86620757824 IErMin=10 ErrMin= 1.96D-04 ErrMax= 1.96D-04 EMaxC= 1.00D+00 BMatC= 1.10D-05 BMatP= 9.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-04-0.102D-04 0.976D-03-0.356D-03-0.149D-02-0.370D-02 Coeff-Com: 0.101D-01 0.165D+00 0.314D+00 0.516D+00 Coeff: -0.284D-04-0.102D-04 0.976D-03-0.356D-03-0.149D-02-0.370D-02 Coeff: 0.101D-01 0.165D+00 0.314D+00 0.516D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=8.52D-04 DE=-8.34D-05 OVMax= 1.36D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 5.91D-01 5.08D-02 9.33D-01 3.18D-01 7.89D-01 CP: 5.90D-01 5.81D-01 8.61D-01 7.13D-01 6.29D-01 E= -1488.86621767542 Delta-E= -0.000010097175 Rises=F Damp=F DIIS: error= 8.77D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1488.86621767542 IErMin=11 ErrMin= 8.77D-05 ErrMax= 8.77D-05 EMaxC= 1.00D+00 BMatC= 1.30D-06 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-04-0.198D-05 0.361D-03-0.106D-03-0.111D-02-0.222D-02 Coeff-Com: -0.183D-03 0.451D-01 0.105D+00 0.295D+00 0.559D+00 Coeff: -0.147D-04-0.198D-05 0.361D-03-0.106D-03-0.111D-02-0.222D-02 Coeff: -0.183D-03 0.451D-01 0.105D+00 0.295D+00 0.559D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=5.81D-06 MaxDP=1.83D-04 DE=-1.01D-05 OVMax= 4.91D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.80D-06 CP: 5.91D-01 5.08D-02 9.33D-01 3.18D-01 7.89D-01 CP: 5.90D-01 5.80D-01 8.65D-01 7.01D-01 7.03D-01 CP: 6.66D-01 E= -1488.86621890152 Delta-E= -0.000001226104 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.86621890152 IErMin=12 ErrMin= 3.08D-05 ErrMax= 3.08D-05 EMaxC= 1.00D+00 BMatC= 1.77D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-05 0.959D-06 0.119D-03-0.311D-04-0.520D-03-0.894D-03 Coeff-Com: -0.152D-02 0.832D-02 0.267D-01 0.118D+00 0.333D+00 0.517D+00 Coeff: -0.589D-05 0.959D-06 0.119D-03-0.311D-04-0.520D-03-0.894D-03 Coeff: -0.152D-02 0.832D-02 0.267D-01 0.118D+00 0.333D+00 0.517D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=7.59D-05 DE=-1.23D-06 OVMax= 1.48D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 5.91D-01 5.08D-02 9.33D-01 3.18D-01 7.89D-01 CP: 5.90D-01 5.80D-01 8.66D-01 7.04D-01 7.06D-01 CP: 7.37D-01 6.90D-01 E= -1488.86621907832 Delta-E= -0.000000176796 Rises=F Damp=F DIIS: error= 5.76D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1488.86621907832 IErMin=13 ErrMin= 5.76D-06 ErrMax= 5.76D-06 EMaxC= 1.00D+00 BMatC= 1.50D-08 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-06 0.361D-06 0.155D-04-0.495D-06-0.141D-03-0.151D-03 Coeff-Com: -0.892D-03-0.157D-02 0.568D-03 0.230D-01 0.994D-01 0.264D+00 Coeff-Com: 0.616D+00 Coeff: -0.286D-06 0.361D-06 0.155D-04-0.495D-06-0.141D-03-0.151D-03 Coeff: -0.892D-03-0.157D-02 0.568D-03 0.230D-01 0.994D-01 0.264D+00 Coeff: 0.616D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=6.89D-07 MaxDP=2.56D-05 DE=-1.77D-07 OVMax= 3.90D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.67D-07 CP: 5.91D-01 5.08D-02 9.33D-01 3.18D-01 7.89D-01 CP: 5.90D-01 5.80D-01 8.66D-01 7.06D-01 7.11D-01 CP: 7.42D-01 7.65D-01 7.04D-01 E= -1488.86621909400 Delta-E= -0.000000015687 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1488.86621909400 IErMin=14 ErrMin= 2.60D-06 ErrMax= 2.60D-06 EMaxC= 1.00D+00 BMatC= 1.83D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-06-0.237D-07-0.436D-05 0.207D-05-0.428D-04 0.385D-05 Coeff-Com: -0.398D-03-0.163D-02-0.202D-02 0.223D-02 0.264D-01 0.911D-01 Coeff-Com: 0.321D+00 0.564D+00 Coeff: 0.200D-06-0.237D-07-0.436D-05 0.207D-05-0.428D-04 0.385D-05 Coeff: -0.398D-03-0.163D-02-0.202D-02 0.223D-02 0.264D-01 0.911D-01 Coeff: 0.321D+00 0.564D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=2.06D-07 MaxDP=1.01D-05 DE=-1.57D-08 OVMax= 1.57D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 5.91D-01 5.08D-02 9.33D-01 3.18D-01 7.89D-01 CP: 5.90D-01 5.80D-01 8.66D-01 7.06D-01 7.12D-01 CP: 7.45D-01 7.62D-01 7.81D-01 7.73D-01 E= -1488.86621909593 Delta-E= -0.000000001926 Rises=F Damp=F DIIS: error= 8.54D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1488.86621909593 IErMin=15 ErrMin= 8.54D-07 ErrMax= 8.54D-07 EMaxC= 1.00D+00 BMatC= 2.32D-10 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-06-0.203D-07-0.488D-05 0.152D-05-0.131D-04 0.190D-04 Coeff-Com: -0.107D-03-0.510D-03-0.855D-03-0.126D-02 0.316D-02 0.136D-01 Coeff-Com: 0.867D-01 0.286D+00 0.613D+00 Coeff: 0.187D-06-0.203D-07-0.488D-05 0.152D-05-0.131D-04 0.190D-04 Coeff: -0.107D-03-0.510D-03-0.855D-03-0.126D-02 0.316D-02 0.136D-01 Coeff: 0.867D-01 0.286D+00 0.613D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=8.31D-08 MaxDP=2.45D-06 DE=-1.93D-09 OVMax= 6.15D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 5.40D-08 CP: 5.91D-01 5.08D-02 9.33D-01 3.18D-01 7.89D-01 CP: 5.90D-01 5.80D-01 8.66D-01 7.06D-01 7.12D-01 CP: 7.46D-01 7.66D-01 7.90D-01 8.41D-01 7.42D-01 E= -1488.86621909620 Delta-E= -0.000000000274 Rises=F Damp=F DIIS: error= 4.11D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1488.86621909620 IErMin=16 ErrMin= 4.11D-07 ErrMax= 4.11D-07 EMaxC= 1.00D+00 BMatC= 4.22D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-06-0.253D-08-0.221D-05 0.570D-06-0.450D-05 0.927D-05 Coeff-Com: -0.138D-05 0.596D-04-0.132D-04-0.712D-03-0.910D-03-0.472D-02 Coeff-Com: 0.342D-02 0.872D-01 0.365D+00 0.550D+00 Coeff: 0.105D-06-0.253D-08-0.221D-05 0.570D-06-0.450D-05 0.927D-05 Coeff: -0.138D-05 0.596D-04-0.132D-04-0.712D-03-0.910D-03-0.472D-02 Coeff: 0.342D-02 0.872D-01 0.365D+00 0.550D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=9.60D-07 DE=-2.74D-10 OVMax= 2.14D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 5.91D-01 5.08D-02 9.33D-01 3.18D-01 7.89D-01 CP: 5.90D-01 5.80D-01 8.66D-01 7.06D-01 7.12D-01 CP: 7.46D-01 7.66D-01 7.93D-01 8.56D-01 8.27D-01 CP: 7.87D-01 E= -1488.86621909621 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 9.47D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1488.86621909621 IErMin=17 ErrMin= 9.47D-08 ErrMax= 9.47D-08 EMaxC= 1.00D+00 BMatC= 2.87D-12 BMatP= 4.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-07-0.590D-09-0.453D-06 0.102D-06-0.951D-06 0.932D-06 Coeff-Com: 0.135D-04 0.908D-04 0.924D-04-0.140D-03-0.511D-03-0.372D-02 Coeff-Com: -0.125D-01-0.929D-02 0.642D-01 0.240D+00 0.722D+00 Coeff: 0.205D-07-0.590D-09-0.453D-06 0.102D-06-0.951D-06 0.932D-06 Coeff: 0.135D-04 0.908D-04 0.924D-04-0.140D-03-0.511D-03-0.372D-02 Coeff: -0.125D-01-0.929D-02 0.642D-01 0.240D+00 0.722D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=7.70D-07 DE=-1.09D-11 OVMax= 7.01D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 7.06D-09 CP: 5.91D-01 5.08D-02 9.33D-01 3.18D-01 7.89D-01 CP: 5.90D-01 5.80D-01 8.66D-01 7.06D-01 7.12D-01 CP: 7.47D-01 7.67D-01 7.94D-01 8.64D-01 8.52D-01 CP: 8.45D-01 8.00D-01 E= -1488.86621909623 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.82D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1488.86621909623 IErMin=18 ErrMin= 4.82D-08 ErrMax= 4.82D-08 EMaxC= 1.00D+00 BMatC= 4.71D-13 BMatP= 2.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.720D-08 0.151D-09-0.820D-07 0.880D-08-0.266D-06-0.170D-06 Coeff-Com: 0.685D-05 0.404D-04 0.432D-04-0.345D-04-0.169D-03-0.147D-02 Coeff-Com: -0.633D-02-0.109D-01 0.579D-02 0.826D-01 0.401D+00 0.530D+00 Coeff: 0.720D-08 0.151D-09-0.820D-07 0.880D-08-0.266D-06-0.170D-06 Coeff: 0.685D-05 0.404D-04 0.432D-04-0.345D-04-0.169D-03-0.147D-02 Coeff: -0.633D-02-0.109D-01 0.579D-02 0.826D-01 0.401D+00 0.530D+00 Gap= 0.165 Goal= None Shift= 0.000 RMSDP=3.74D-09 MaxDP=1.53D-07 DE=-1.86D-11 OVMax= 2.63D-07 SCF Done: E(RB+HF-LYP) = -1488.86621910 A.U. after 18 cycles Convg = 0.3737D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378888803946D+03 PE=-5.993072532093D+03 EE= 1.862403772359D+03 Leave Link 502 at Mon Feb 11 19:19:50 2008, MaxMem= 222822400 cpu: 619.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2908 LenP2D= 11323. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 19:19:55 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 19:19:57 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 19:22:09 2008, MaxMem= 222822400 cpu: 130.0 (Enter D:\g03w\l716.exe) Dipole = 2.17774707D-01-1.72919462D-01 1.37964236D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002636427 0.000343350 -0.001526312 2 6 -0.000620362 0.000354321 -0.000623907 3 8 -0.000024623 0.002242631 -0.012441978 4 8 -0.000596356 -0.001103532 -0.000035931 5 6 0.001474153 -0.000654738 0.000187328 6 6 0.003483785 -0.002561888 0.037724645 7 16 -0.000207196 0.005679143 -0.012275518 8 16 -0.000828320 -0.004438363 -0.010808731 9 80 -0.003528842 -0.000179641 -0.000658006 10 6 -0.001109420 -0.000169992 0.000174156 11 6 0.000311014 -0.000294417 0.000239263 12 6 -0.001128019 0.000955256 0.000048797 13 6 0.000424501 0.000208708 -0.000045011 14 6 0.000662562 -0.000295687 -0.000054939 15 6 0.000101818 -0.000578922 -0.000075243 16 1 0.000522567 -0.000460558 0.000903576 17 1 -0.000253465 -0.001243012 -0.000589596 18 1 0.000041873 0.000676864 0.000827534 19 1 0.000015619 0.000716079 -0.000745808 20 1 -0.000740006 0.000709679 0.000675220 21 1 -0.000574680 0.000751324 -0.000788319 22 1 -0.000592524 -0.000624402 -0.000080070 23 1 -0.000139919 -0.000221688 0.000059346 24 1 0.000025107 0.000443555 -0.000054053 25 1 0.000300798 0.000349524 -0.000043832 26 1 0.000385558 -0.000154449 -0.000012611 27 1 -0.000042052 -0.000449147 0.000020000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037724645 RMS 0.004924414 Leave Link 716 at Mon Feb 11 19:22:11 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019155387 RMS 0.003573390 Search for a local minimum. Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 Trust test=-2.13D+01 RLast= 3.66D-01 DXMaxT set to 3.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.94425. Iteration 1 RMS(Cart)= 0.18886997 RMS(Int)= 0.00538319 Iteration 2 RMS(Cart)= 0.02050760 RMS(Int)= 0.00017138 Iteration 3 RMS(Cart)= 0.00008546 RMS(Int)= 0.00016943 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88190 -0.00183 -0.00456 0.00000 -0.00456 2.87733 R2 2.72491 0.00026 0.00744 0.00000 0.00744 2.73235 R3 2.06966 -0.00103 -0.00439 0.00000 -0.00439 2.06527 R4 2.06964 -0.00110 -0.00438 0.00000 -0.00438 2.06526 R5 2.66692 -0.00138 0.00098 0.00000 0.00098 2.66791 R6 2.08622 -0.00104 -0.00386 0.00000 -0.00386 2.08236 R7 2.08621 -0.00103 -0.00386 0.00000 -0.00386 2.08236 R8 2.52143 -0.00051 -0.00897 0.00000 -0.00897 2.51245 R9 2.66873 -0.00046 0.00451 0.00000 0.00451 2.67324 R10 2.08541 -0.00113 -0.00445 0.00000 -0.00445 2.08096 R11 2.08541 -0.00114 -0.00446 0.00000 -0.00446 2.08096 R12 2.06758 -0.00086 -0.00304 0.00000 -0.00304 2.06454 R13 3.17345 0.00380 0.00340 0.00000 0.00340 3.17686 R14 3.31040 0.00545 0.00637 0.00000 0.00637 3.31677 R15 4.65389 0.00307 0.02820 0.00000 0.02820 4.68209 R16 3.99480 0.00013 -0.00067 0.00000 -0.00067 3.99412 R17 2.65134 -0.00068 -0.00128 0.00000 -0.00128 2.65006 R18 2.64364 -0.00105 -0.00323 0.00000 -0.00323 2.64041 R19 2.05429 -0.00025 -0.00114 0.00000 -0.00114 2.05315 R20 2.65151 -0.00025 -0.00182 0.00000 -0.00182 2.64968 R21 2.64363 -0.00100 -0.00328 0.00000 -0.00328 2.64034 R22 2.05434 -0.00044 -0.00134 0.00000 -0.00134 2.05300 R23 2.64029 -0.00116 -0.00290 0.00000 -0.00290 2.63740 R24 2.05572 -0.00045 -0.00180 0.00000 -0.00180 2.05392 R25 2.64037 -0.00118 -0.00298 0.00000 -0.00298 2.63739 R26 2.05493 -0.00041 -0.00162 0.00000 -0.00162 2.05330 R27 2.05558 -0.00044 -0.00179 0.00000 -0.00179 2.05379 A1 1.84814 0.00037 -0.00267 0.00000 -0.00267 1.84547 A2 1.94538 -0.00062 0.00312 0.00000 0.00312 1.94850 A3 1.94530 0.00034 0.00321 0.00000 0.00321 1.94851 A4 1.91590 0.00050 -0.00917 0.00000 -0.00917 1.90673 A5 1.91669 -0.00085 -0.00992 0.00000 -0.00992 1.90677 A6 1.89225 0.00025 0.01418 0.00000 0.01419 1.90644 A7 1.85862 -0.00003 -0.00341 0.00000 -0.00341 1.85521 A8 1.91882 0.00027 0.00207 0.00000 0.00207 1.92089 A9 1.91891 -0.00005 0.00198 0.00000 0.00199 1.92090 A10 1.94543 -0.00012 -0.00547 0.00000 -0.00547 1.93996 A11 1.94551 -0.00008 -0.00554 0.00000 -0.00554 1.93996 A12 1.87699 0.00002 0.01022 0.00000 0.01022 1.88721 A13 2.09293 0.00284 0.00701 0.00000 0.00701 2.09994 A14 1.97131 -0.00053 -0.00375 0.00000 -0.00375 1.96756 A15 1.95193 -0.00055 -0.00548 0.00000 -0.00548 1.94646 A16 1.95193 -0.00055 -0.00547 0.00000 -0.00547 1.94646 A17 1.86871 0.00004 -0.00214 0.00000 -0.00214 1.86657 A18 1.88812 0.00053 0.00688 0.00000 0.00688 1.89500 A19 1.90106 0.00028 0.00323 0.00000 0.00323 1.90429 A20 1.90107 0.00028 0.00322 0.00000 0.00322 1.90430 A21 2.15159 0.00076 0.01548 0.00000 0.01654 2.16813 A22 1.90993 0.00401 0.01542 0.00000 0.01649 1.92642 A23 2.16545 0.00710 0.02209 0.00000 0.02316 2.18861 A24 1.61178 0.00931 0.01680 0.00000 0.01680 1.62858 A25 3.05459 0.00032 -0.01987 0.00000 -0.01987 3.03472 A26 2.09887 0.00031 0.00178 0.00000 0.00178 2.10065 A27 2.10353 -0.00025 -0.00095 0.00000 -0.00095 2.10258 A28 2.08078 -0.00006 -0.00083 0.00000 -0.00083 2.07995 A29 2.08932 -0.00037 -0.00137 0.00000 -0.00137 2.08795 A30 2.11121 0.00104 0.00418 0.00000 0.00418 2.11540 A31 2.08265 -0.00067 -0.00281 0.00000 -0.00281 2.07984 A32 2.09851 0.00027 0.00144 0.00000 0.00144 2.09995 A33 2.10724 -0.00020 -0.00112 0.00000 -0.00112 2.10612 A34 2.07744 -0.00007 -0.00032 0.00000 -0.00032 2.07712 A35 2.09796 -0.00002 0.00013 0.00000 0.00013 2.09809 A36 2.08796 0.00012 0.00022 0.00000 0.00022 2.08818 A37 2.09727 -0.00010 -0.00036 0.00000 -0.00036 2.09691 A38 2.09078 0.00005 -0.00021 0.00000 -0.00021 2.09058 A39 2.09590 -0.00001 0.00014 0.00000 0.00014 2.09604 A40 2.09650 -0.00005 0.00007 0.00000 0.00007 2.09657 A41 2.09760 0.00006 -0.00033 0.00000 -0.00033 2.09727 A42 2.08808 0.00005 0.00053 0.00000 0.00053 2.08860 A43 2.09751 -0.00012 -0.00019 0.00000 -0.00019 2.09731 D1 3.14050 0.00044 0.00098 0.00000 0.00098 3.14148 D2 1.03059 0.00046 0.00844 0.00000 0.00844 1.03903 D3 -1.03264 0.00031 -0.00661 0.00000 -0.00661 -1.03924 D4 1.05778 -0.00005 0.01196 0.00000 0.01196 1.06973 D5 -1.05213 -0.00003 0.01941 0.00000 0.01941 -1.03272 D6 -3.11536 -0.00019 0.00437 0.00000 0.00437 -3.11099 D7 -1.05905 -0.00017 -0.01085 0.00000 -0.01084 -1.06989 D8 3.11423 -0.00015 -0.00339 0.00000 -0.00339 3.11084 D9 1.05100 -0.00031 -0.01843 0.00000 -0.01843 1.03256 D10 3.13872 0.00042 0.00111 0.00000 0.00111 3.13984 D11 -1.04244 0.00016 -0.00162 0.00000 -0.00163 -1.04406 D12 1.03636 0.00025 0.00415 0.00000 0.00415 1.04051 D13 -3.14076 -0.00015 -0.00105 0.00000 -0.00105 3.14138 D14 -1.04799 0.00009 -0.00372 0.00000 -0.00372 -1.05171 D15 1.04951 -0.00002 0.00177 0.00000 0.00177 1.05129 D16 -0.16327 0.01709 0.16075 0.00000 0.16077 -0.00250 D17 -2.96290 -0.01916 -0.17507 0.00000 -0.17509 -3.13799 D18 1.06157 -0.00006 -0.00118 0.00000 -0.00118 1.06039 D19 -1.05925 0.00005 -0.00227 0.00000 -0.00227 -1.06152 D20 -3.14044 0.00000 -0.00171 0.00000 -0.00171 3.14103 D21 2.95358 0.01893 0.18461 0.00000 0.18458 3.13817 D22 0.15726 -0.01615 -0.15452 0.00000 -0.15449 0.00277 D23 -3.14143 -0.00002 -0.00057 0.00000 -0.00057 3.14119 D24 -3.14106 -0.00001 -0.00059 0.00000 -0.00059 3.14154 D25 0.00076 -0.00006 -0.00065 0.00000 -0.00065 0.00011 D26 -3.14112 -0.00008 -0.00034 0.00000 -0.00034 -3.14146 D27 0.00025 -0.00003 -0.00029 0.00000 -0.00029 -0.00003 D28 0.00033 -0.00005 -0.00020 0.00000 -0.00020 0.00013 D29 -3.14149 0.00000 -0.00015 0.00000 -0.00015 3.14155 D30 -0.00035 0.00004 0.00039 0.00000 0.00039 0.00004 D31 3.14140 0.00002 0.00023 0.00000 0.00023 -3.14156 D32 3.14139 0.00001 0.00025 0.00000 0.00025 -3.14155 D33 -0.00005 -0.00001 0.00009 0.00000 0.00009 0.00004 D34 3.14136 0.00005 0.00008 0.00000 0.00008 3.14144 D35 -0.00008 0.00003 -0.00011 0.00000 -0.00011 -0.00020 D36 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 D37 -3.14145 -0.00002 -0.00017 0.00000 -0.00017 3.14156 D38 -0.00015 0.00002 0.00014 0.00000 0.00014 0.00000 D39 3.14147 0.00000 0.00016 0.00000 0.00016 -3.14156 D40 3.14130 0.00004 0.00033 0.00000 0.00033 -3.14155 D41 -0.00027 0.00002 0.00035 0.00000 0.00035 0.00008 D42 0.00005 -0.00001 -0.00004 0.00000 -0.00004 0.00001 D43 -3.14157 -0.00001 -0.00001 0.00000 -0.00001 -3.14158 D44 -3.14156 0.00001 -0.00006 0.00000 -0.00006 3.14156 D45 0.00000 0.00001 -0.00003 0.00000 -0.00003 -0.00003 D46 0.00020 -0.00002 -0.00023 0.00000 -0.00023 -0.00003 D47 -3.14155 0.00000 -0.00007 0.00000 -0.00007 3.14157 D48 -3.14137 -0.00002 -0.00026 0.00000 -0.00026 3.14156 D49 0.00007 0.00000 -0.00009 0.00000 -0.00009 -0.00002 Item Value Threshold Converged? Maximum Force 0.019155 0.000450 NO RMS Force 0.003573 0.000300 NO Maximum Displacement 0.794674 0.001800 NO RMS Displacement 0.193989 0.001200 NO Predicted change in Energy=-1.741708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 19:22:13 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.293169 0.772946 -0.005009 2 6 0 5.659603 0.101229 -0.000382 3 8 0 3.327268 -0.302994 -0.007165 4 8 0 6.612918 1.142552 0.001612 5 6 0 7.944392 0.664744 0.006252 6 6 0 2.024880 -0.035712 -0.009294 7 16 0 1.378086 1.516001 -0.006235 8 16 0 1.095477 -1.524594 -0.005639 9 80 0 -1.078557 -0.336173 -0.003006 10 6 0 -3.203829 1.865630 -0.001318 11 6 0 -3.030710 0.474008 -0.000407 12 6 0 -4.161360 -0.355240 0.002426 13 6 0 -5.443413 0.200213 0.004294 14 6 0 -5.608348 1.586083 0.003360 15 6 0 -4.487438 2.417575 0.000534 16 1 0 4.149402 1.387948 -0.896927 17 1 0 4.144005 1.389279 0.885098 18 1 0 5.769950 -0.537165 -0.891750 19 1 0 5.764624 -0.535711 0.892669 20 1 0 8.158433 0.056386 -0.886338 21 1 0 8.153158 0.059051 0.901899 22 1 0 8.597104 1.540834 0.006870 23 1 0 -2.342567 2.527944 -0.003466 24 1 0 -4.055619 -1.436481 0.003161 25 1 0 -6.312224 -0.452847 0.006519 26 1 0 -6.606239 2.015996 0.004826 27 1 0 -4.608600 3.497618 -0.000229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522619 0.000000 3 O 1.445897 2.367114 0.000000 4 O 2.349019 1.411796 3.589593 0.000000 5 C 3.652844 2.353265 4.717472 1.414619 0.000000 6 C 2.408128 3.637312 1.329533 4.736931 5.960831 7 S 3.008295 4.509212 2.666093 5.248142 6.621266 8 S 3.937503 4.845057 2.544248 6.128285 7.190340 9 Hg 5.485033 6.752342 4.405951 7.832333 9.078300 10 C 7.576210 9.037342 6.881729 9.843342 11.212717 11 C 7.329978 8.698304 6.405283 9.666774 10.976761 12 C 8.529473 9.831565 7.488816 10.877888 12.148647 13 C 9.753417 11.103459 8.785112 12.093103 13.395863 14 C 9.934852 11.365365 9.133123 12.229311 13.584021 15 C 8.933302 10.408069 8.274731 11.173343 12.554794 16 H 1.092892 2.177188 2.080112 2.633724 3.967456 17 H 1.092890 2.177197 2.080140 2.633810 3.967400 18 H 2.164159 1.101935 2.608452 2.080900 2.641817 19 H 2.164160 1.101935 2.608556 2.080902 2.641632 20 H 4.028706 2.651619 4.923643 2.087302 1.101195 21 H 4.028852 2.652114 4.924093 2.087302 1.101195 22 H 4.371917 3.271304 5.583107 2.023771 1.092505 23 H 6.863892 8.362038 6.337291 9.062012 10.454336 24 H 8.636197 9.836163 7.469399 10.975842 12.182587 25 H 10.676004 11.984643 9.640666 13.023234 14.300353 26 H 10.970067 12.414396 10.200609 13.247982 14.613239 27 H 9.309423 10.815334 8.799017 11.465985 12.868677 6 7 8 9 10 6 C 0.000000 7 S 1.681120 0.000000 8 S 1.755157 3.053700 0.000000 9 Hg 3.117954 3.076630 2.477655 0.000000 10 C 5.563683 4.595238 5.475187 3.060184 0.000000 11 C 5.081229 4.530261 4.584741 2.113599 1.402349 12 C 6.194498 5.846972 5.385331 3.082867 2.418500 13 C 7.472032 6.947249 6.762554 4.397697 2.790947 14 C 7.803624 6.986792 7.390376 4.920784 2.420718 15 C 6.959095 5.934413 6.834447 4.382193 1.397246 16 H 2.707082 2.913747 4.313207 5.577028 7.422958 17 H 2.705777 2.908752 4.310174 5.571451 7.416422 18 H 3.880171 4.928295 4.859105 6.908857 9.332470 19 H 3.879332 4.925369 4.856519 6.904431 9.327315 20 H 6.196625 6.991292 7.291124 9.287430 11.539395 21 H 6.196373 6.989207 7.289885 9.284375 11.535194 22 H 6.758690 7.219073 8.103791 9.856047 11.805405 23 H 5.064283 3.855814 5.314435 3.130637 1.086479 24 H 6.239774 6.184043 5.151857 3.173896 3.410206 25 H 8.347548 7.938349 7.484839 5.234976 3.877823 26 H 8.871636 7.999973 8.476574 6.007332 3.405736 27 H 7.515821 6.306129 7.599944 5.211446 2.153316 11 12 13 14 15 11 C 0.000000 12 C 1.402152 0.000000 13 C 2.428194 1.397209 0.000000 14 C 2.807301 2.421261 1.395650 0.000000 15 C 2.428891 2.791923 2.414664 1.395646 0.000000 16 H 7.293356 8.539104 9.707987 9.801196 8.744173 17 H 7.286863 8.532382 9.700943 9.794109 8.737371 18 H 8.903290 9.973142 11.273249 11.609266 10.711707 19 H 8.898034 9.967460 11.267249 11.603334 10.706193 20 H 11.231928 12.358667 13.631733 13.880050 12.894953 21 H 11.227878 12.354272 13.626899 13.875094 12.890297 22 H 11.676653 12.898586 14.104376 14.205524 13.113884 23 H 2.166149 3.408928 3.877324 3.398892 2.147712 24 H 2.168046 1.086400 2.145866 3.398067 3.878173 25 H 3.409904 2.153081 1.086887 2.157008 3.401353 26 H 3.893862 3.405906 2.156208 1.086561 2.156526 27 H 3.410566 3.878730 3.401443 2.157192 1.086818 16 17 18 19 20 16 H 0.000000 17 H 1.782034 0.000000 18 H 2.516399 3.084165 0.000000 19 H 3.084163 2.516356 1.784428 0.000000 20 H 4.224394 4.585873 2.461135 3.040686 0.000000 21 H 4.586045 4.224109 3.041765 2.461488 1.788247 22 H 4.541176 4.541404 3.621934 3.622102 1.787132 23 H 6.651581 6.645429 8.717619 8.712955 10.824005 24 H 8.724100 8.717601 9.907141 9.901504 12.337056 25 H 10.660692 10.653546 12.115812 12.109598 14.507116 26 H 10.811633 10.804416 12.668565 12.662453 14.920784 27 H 9.053032 9.046381 11.170881 11.165518 13.252336 21 22 23 24 25 21 H 0.000000 22 H 1.787133 0.000000 23 H 10.820138 10.984121 0.000000 24 H 12.332826 12.998301 4.318710 0.000000 25 H 14.502104 15.042035 4.964210 2.461669 0.000000 26 H 14.915569 15.210767 4.294305 4.292466 2.486289 27 H 13.247644 13.349895 2.464789 4.964991 4.302157 26 27 26 H 0.000000 27 H 2.487125 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.197559 0.649334 -0.002985 2 6 0 5.572377 -0.005048 0.002439 3 8 0 3.245339 -0.438735 -0.004145 4 8 0 6.512449 1.048247 0.003472 5 6 0 7.849858 0.587316 0.008710 6 6 0 1.939677 -0.187943 -0.006658 7 16 0 1.273315 1.355469 -0.005217 8 16 0 1.029172 -1.688453 -0.001590 9 80 0 -1.159714 -0.527613 -0.000345 10 6 0 -3.312655 1.647144 -0.001060 11 6 0 -3.121955 0.257823 0.001266 12 6 0 -4.242030 -0.585651 0.004831 13 6 0 -5.531004 -0.046451 0.006027 14 6 0 -5.713447 1.337221 0.003685 15 6 0 -4.603140 2.182817 0.000124 16 1 0 4.046119 1.261572 -0.895533 17 1 0 4.040524 1.264625 0.886489 18 1 0 5.690877 -0.642891 -0.888277 19 1 0 5.685351 -0.639712 0.896140 20 1 0 8.071664 -0.019183 -0.883249 21 1 0 8.066174 -0.014789 0.904984 22 1 0 8.491441 1.471589 0.008505 23 1 0 -2.459836 2.320291 -0.003797 24 1 0 -4.122627 -1.665468 0.006663 25 1 0 -6.391488 -0.710441 0.008831 26 1 0 -6.716695 1.754484 0.004630 27 1 0 -4.737948 3.261240 -0.001737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3164811 0.1128278 0.1041277 Leave Link 202 at Mon Feb 11 19:22:15 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1256.6901709261 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 19:22:17 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2893 LenP2D= 11267. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1734 NPtTot= 231182 NUsed= 239040 NTot= 239056 NSgBfM= 261 261 262 262. Leave Link 302 at Mon Feb 11 19:22:22 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 19:22:24 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 9938.50895872419 Leave Link 401 at Mon Feb 11 19:22:39 2008, MaxMem= 222822400 cpu: 13.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239039 words used for storage of precomputed grid. IEnd= 506740 IEndB= 506740 NGot= 222822400 MDV= 222408753 LenX= 222408753 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1488.81097243244 DIIS: error= 1.34D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1488.81097243244 IErMin= 1 ErrMin= 1.34D-02 ErrMax= 1.34D-02 EMaxC= 1.00D-01 BMatC= 2.86D-02 BMatP= 2.86D-02 IDIUse=3 WtCom= 8.66D-01 WtEn= 1.34D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=8.29D-02 MaxDP=6.94D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.26D-02 CP: 1.30D+00 E= -1374.89724460048 Delta-E= 113.913727831958 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.42D+00 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1488.81097243244 IErMin= 1 ErrMin= 1.34D-02 ErrMax= 1.42D+00 EMaxC= 1.00D+00 BMatC= 2.15D+02 BMatP= 2.86D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 0.104D-03 Coeff: 0.100D+01 0.104D-03 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=3.31D-02 DE= 1.14D+02 OVMax= 9.79D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.14D-03 CP: 9.98D-01 2.52D-04 E= -1488.87139265306 Delta-E= -113.974148052577 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1488.87139265306 IErMin= 3 ErrMin= 1.61D-03 ErrMax= 1.61D-03 EMaxC= 1.00D+00 BMatC= 5.56D-04 BMatP= 2.86D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-01-0.134D-05 0.106D+01 Coeff: -0.608D-01-0.134D-05 0.106D+01 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.03D-04 MaxDP=5.70D-03 DE=-1.14D+02 OVMax= 9.78D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.79D-04 CP: 9.98D-01 2.86D-04 1.08D+00 E= -1488.87202451453 Delta-E= -0.000631861473 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1488.87202451453 IErMin= 4 ErrMin= 1.42D-03 ErrMax= 1.42D-03 EMaxC= 1.00D+00 BMatC= 4.77D-04 BMatP= 5.56D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-01-0.394D-06 0.542D+00 0.501D+00 Coeff: -0.436D-01-0.394D-06 0.542D+00 0.501D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=4.76D-03 DE=-6.32D-04 OVMax= 7.36D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.32D-05 CP: 9.98D-01 2.84D-04 1.11D+00 5.46D-01 E= -1488.87239173239 Delta-E= -0.000367217859 Rises=F Damp=F DIIS: error= 5.16D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.87239173239 IErMin= 5 ErrMin= 5.16D-04 ErrMax= 5.16D-04 EMaxC= 1.00D+00 BMatC= 6.46D-05 BMatP= 4.77D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.145D-05 0.203D+00 0.299D+00 0.517D+00 Coeff: -0.185D-01 0.145D-05 0.203D+00 0.299D+00 0.517D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=4.03D-05 MaxDP=2.15D-03 DE=-3.67D-04 OVMax= 3.48D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.25D-05 CP: 9.98D-01 2.86D-04 1.11D+00 5.77D-01 6.44D-01 E= -1488.87244119684 Delta-E= -0.000049464452 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.87244119684 IErMin= 6 ErrMin= 2.12D-04 ErrMax= 2.12D-04 EMaxC= 1.00D+00 BMatC= 8.45D-06 BMatP= 6.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-02 0.243D-05 0.384D-01 0.105D+00 0.311D+00 0.550D+00 Coeff: -0.438D-02 0.243D-05 0.384D-01 0.105D+00 0.311D+00 0.550D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=9.39D-04 DE=-4.95D-05 OVMax= 1.23D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.49D-06 CP: 9.98D-01 2.87D-04 1.11D+00 5.88D-01 7.66D-01 CP: 6.36D-01 E= -1488.87244904202 Delta-E= -0.000007845180 Rises=F Damp=F DIIS: error= 8.96D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.87244904202 IErMin= 7 ErrMin= 8.96D-05 ErrMax= 8.96D-05 EMaxC= 1.00D+00 BMatC= 1.65D-06 BMatP= 8.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-03 0.113D-06-0.107D-01 0.173D-01 0.115D+00 0.359D+00 Coeff-Com: 0.519D+00 Coeff: 0.289D-03 0.113D-06-0.107D-01 0.173D-01 0.115D+00 0.359D+00 Coeff: 0.519D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.21D-06 MaxDP=2.89D-04 DE=-7.85D-06 OVMax= 4.19D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.77D-06 CP: 9.98D-01 2.86D-04 1.11D+00 6.01D-01 7.46D-01 CP: 7.01D-01 5.32D-01 E= -1488.87245068001 Delta-E= -0.000001637988 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87245068001 IErMin= 8 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D+00 BMatC= 7.42D-08 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-03-0.311D-06-0.818D-02-0.606D-03 0.286D-01 0.126D+00 Coeff-Com: 0.255D+00 0.598D+00 Coeff: 0.486D-03-0.311D-06-0.818D-02-0.606D-03 0.286D-01 0.126D+00 Coeff: 0.255D+00 0.598D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=5.87D-05 DE=-1.64D-06 OVMax= 9.10D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.66D-07 CP: 9.98D-01 2.86D-04 1.11D+00 5.98D-01 7.55D-01 CP: 7.06D-01 5.81D-01 6.04D-01 E= -1488.87245075502 Delta-E= -0.000000075018 Rises=F Damp=F DIIS: error= 4.91D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87245075502 IErMin= 9 ErrMin= 4.91D-06 ErrMax= 4.91D-06 EMaxC= 1.00D+00 BMatC= 1.16D-08 BMatP= 7.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03-0.536D-07-0.423D-02-0.143D-02 0.101D-01 0.541D-01 Coeff-Com: 0.122D+00 0.364D+00 0.455D+00 Coeff: 0.272D-03-0.536D-07-0.423D-02-0.143D-02 0.101D-01 0.541D-01 Coeff: 0.122D+00 0.364D+00 0.455D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.71D-07 MaxDP=1.73D-05 DE=-7.50D-08 OVMax= 3.29D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 9.98D-01 2.86D-04 1.11D+00 5.98D-01 7.55D-01 CP: 7.10D-01 5.76D-01 6.28D-01 6.32D-01 E= -1488.87245076548 Delta-E= -0.000000010452 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.87245076548 IErMin=10 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D+00 BMatC= 6.57D-10 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D-04 0.538D-07-0.659D-03-0.615D-03-0.118D-03 0.456D-02 Coeff-Com: 0.152D-01 0.730D-01 0.218D+00 0.690D+00 Coeff: 0.515D-04 0.538D-07-0.659D-03-0.615D-03-0.118D-03 0.456D-02 Coeff: 0.152D-01 0.730D-01 0.218D+00 0.690D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=4.72D-06 DE=-1.05D-08 OVMax= 1.09D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.76D-08 CP: 9.98D-01 2.86D-04 1.11D+00 5.98D-01 7.55D-01 CP: 7.10D-01 5.79D-01 6.40D-01 7.13D-01 7.78D-01 E= -1488.87245076596 Delta-E= -0.000000000479 Rises=F Damp=F DIIS: error= 7.94D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1488.87245076596 IErMin=11 ErrMin= 7.94D-07 ErrMax= 7.94D-07 EMaxC= 1.00D+00 BMatC= 1.15D-10 BMatP= 6.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.890D-05 0.582D-08-0.509D-04-0.252D-03-0.891D-03-0.165D-02 Coeff-Com: -0.862D-03 0.139D-01 0.900D-01 0.396D+00 0.503D+00 Coeff: 0.890D-05 0.582D-08-0.509D-04-0.252D-03-0.891D-03-0.165D-02 Coeff: -0.862D-03 0.139D-01 0.900D-01 0.396D+00 0.503D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.52D-08 MaxDP=1.88D-06 DE=-4.79D-10 OVMax= 4.98D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.23D-08 CP: 9.98D-01 2.86D-04 1.11D+00 5.98D-01 7.55D-01 CP: 7.10D-01 5.79D-01 6.41D-01 7.06D-01 8.35D-01 CP: 5.48D-01 E= -1488.87245076624 Delta-E= -0.000000000283 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.87245076624 IErMin=12 ErrMin= 2.75D-07 ErrMax= 2.75D-07 EMaxC= 1.00D+00 BMatC= 1.68D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-05-0.804D-08 0.633D-04-0.700D-04-0.547D-03-0.167D-02 Coeff-Com: -0.274D-02-0.190D-02 0.244D-01 0.146D+00 0.314D+00 0.523D+00 Coeff: -0.206D-05-0.804D-08 0.633D-04-0.700D-04-0.547D-03-0.167D-02 Coeff: -0.274D-02-0.190D-02 0.244D-01 0.146D+00 0.314D+00 0.523D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=6.34D-07 DE=-2.83D-10 OVMax= 1.34D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.66D-09 CP: 9.98D-01 2.86D-04 1.11D+00 5.98D-01 7.55D-01 CP: 7.10D-01 5.79D-01 6.40D-01 7.14D-01 8.34D-01 CP: 6.20D-01 5.64D-01 E= -1488.87245076621 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1488.87245076624 IErMin=13 ErrMin= 3.68D-08 ErrMax= 3.68D-08 EMaxC= 1.00D+00 BMatC= 5.23D-13 BMatP= 1.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-05 0.114D-08 0.294D-04-0.166D-04-0.184D-03-0.612D-03 Coeff-Com: -0.112D-02-0.168D-02 0.503D-02 0.392D-01 0.108D+00 0.235D+00 Coeff-Com: 0.616D+00 Coeff: -0.138D-05 0.114D-08 0.294D-04-0.166D-04-0.184D-03-0.612D-03 Coeff: -0.112D-02-0.168D-02 0.503D-02 0.392D-01 0.108D+00 0.235D+00 Coeff: 0.616D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.88D-09 MaxDP=3.36D-07 DE= 2.86D-11 OVMax= 2.00D-07 SCF Done: E(RB+HF-LYP) = -1488.87245077 A.U. after 13 cycles Convg = 0.3881D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378889411499D+03 PE=-5.980639377197D+03 EE= 1.856187344006D+03 Leave Link 502 at Mon Feb 11 19:29:54 2008, MaxMem= 222822400 cpu: 433.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2893 LenP2D= 11267. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 19:29:59 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 19:30:01 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 19:32:12 2008, MaxMem= 222822400 cpu: 129.0 (Enter D:\g03w\l716.exe) Dipole = 1.52253404D-01-2.28922061D-01 3.89886558D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001195517 -0.002909776 -0.000024906 2 6 0.000746298 0.002936528 -0.000010678 3 8 -0.000323522 0.000185785 -0.000207989 4 8 0.000582171 -0.000936837 -0.000001749 5 6 -0.001629404 0.000843211 -0.000005555 6 6 0.000095872 0.000432667 0.000670042 7 16 0.000165668 -0.000499193 -0.000220849 8 16 -0.000215576 0.000727766 -0.000190686 9 80 0.000586408 -0.001353574 -0.000021372 10 6 0.000328053 0.000149434 -0.000001289 11 6 0.000530673 0.000879783 0.000011960 12 6 0.000141280 -0.000560261 -0.000004463 13 6 -0.000260419 -0.000020075 0.000002923 14 6 -0.000140414 0.000053838 -0.000001432 15 6 -0.000131295 0.000082952 -0.000001175 16 1 0.000417559 0.000890859 0.000347813 17 1 0.000410205 0.000873181 -0.000344750 18 1 -0.000278534 -0.000715896 0.000390298 19 1 -0.000284075 -0.000715307 -0.000389976 20 1 0.000221053 -0.000219254 -0.000018769 21 1 0.000219856 -0.000222152 0.000019955 22 1 0.000227156 0.000010396 0.000001950 23 1 0.000159868 0.000089955 -0.000000954 24 1 -0.000011856 -0.000158267 0.000002114 25 1 -0.000165005 -0.000111582 -0.000001488 26 1 -0.000177231 0.000073289 0.000000309 27 1 -0.000019272 0.000192529 0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002936528 RMS 0.000641001 Leave Link 716 at Mon Feb 11 19:32:14 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002593519 RMS 0.000407389 Search for a local minimum. Step number 8 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 8 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00473 0.00478 0.00480 Eigenvalues --- 0.00481 0.00484 0.00531 0.00596 0.00625 Eigenvalues --- 0.00628 0.00721 0.04578 0.05261 0.05325 Eigenvalues --- 0.05681 0.09542 0.09682 0.10077 0.10532 Eigenvalues --- 0.10675 0.11116 0.13328 0.13341 0.15171 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.17129 0.18905 0.19790 Eigenvalues --- 0.20136 0.21929 0.21969 0.22001 0.22010 Eigenvalues --- 0.22250 0.23377 0.23494 0.24541 0.24936 Eigenvalues --- 0.25000 0.25002 0.25073 0.25320 0.25569 Eigenvalues --- 0.27902 0.27914 0.27956 0.28025 0.28055 Eigenvalues --- 0.28093 0.28656 0.28853 0.29215 0.29224 Eigenvalues --- 0.29227 0.29641 0.29766 0.29816 0.30227 Eigenvalues --- 0.30925 0.32022 0.35594 0.39370 0.46945 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.89279058D-04. Quartic linear search produced a step of -0.00055. Iteration 1 RMS(Cart)= 0.03690888 RMS(Int)= 0.00014045 Iteration 2 RMS(Cart)= 0.00043389 RMS(Int)= 0.00001288 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87733 -0.00060 0.00000 -0.00361 -0.00361 2.87372 R2 2.73235 -0.00052 0.00000 -0.00732 -0.00732 2.72503 R3 2.06527 0.00016 0.00000 0.00165 0.00165 2.06692 R4 2.06526 0.00015 0.00000 0.00162 0.00162 2.06688 R5 2.66791 -0.00065 0.00000 -0.00491 -0.00491 2.66299 R6 2.08236 0.00007 0.00000 0.00112 0.00112 2.08348 R7 2.08236 0.00007 0.00000 0.00111 0.00111 2.08347 R8 2.51245 -0.00087 0.00000 -0.00202 -0.00202 2.51043 R9 2.67324 -0.00104 0.00000 -0.00851 -0.00851 2.66473 R10 2.08096 0.00018 0.00000 0.00170 0.00170 2.08266 R11 2.08096 0.00018 0.00000 0.00171 0.00171 2.08266 R12 2.06454 0.00014 0.00000 0.00093 0.00093 2.06547 R13 3.17686 -0.00053 0.00000 -0.00196 -0.00196 3.17490 R14 3.31677 -0.00039 0.00000 -0.00193 -0.00193 3.31483 R15 4.68209 -0.00105 0.00000 -0.01567 -0.01567 4.66642 R16 3.99412 0.00003 0.00000 0.00160 0.00160 3.99572 R17 2.65006 0.00030 0.00000 0.00070 0.00070 2.65075 R18 2.64041 0.00045 0.00000 0.00198 0.00198 2.64239 R19 2.05315 0.00018 0.00000 0.00060 0.00060 2.05375 R20 2.64968 0.00054 0.00000 0.00191 0.00191 2.65160 R21 2.64034 0.00049 0.00000 0.00223 0.00223 2.64257 R22 2.05300 0.00015 0.00000 0.00048 0.00048 2.05348 R23 2.63740 0.00035 0.00000 0.00124 0.00124 2.63864 R24 2.05392 0.00020 0.00000 0.00085 0.00085 2.05477 R25 2.63739 0.00037 0.00000 0.00144 0.00144 2.63883 R26 2.05330 0.00019 0.00000 0.00075 0.00075 2.05405 R27 2.05379 0.00020 0.00000 0.00083 0.00083 2.05462 A1 1.84547 0.00007 0.00000 0.00408 0.00408 1.84954 A2 1.94850 -0.00020 0.00000 -0.00388 -0.00393 1.94457 A3 1.94851 -0.00018 0.00000 -0.00382 -0.00387 1.94464 A4 1.90673 0.00041 0.00000 0.00914 0.00914 1.91587 A5 1.90677 0.00039 0.00000 0.00927 0.00927 1.91605 A6 1.90644 -0.00044 0.00000 -0.01339 -0.01347 1.89297 A7 1.85521 0.00027 0.00000 0.00494 0.00493 1.86014 A8 1.92089 -0.00014 0.00000 -0.00248 -0.00251 1.91838 A9 1.92090 -0.00015 0.00000 -0.00254 -0.00257 1.91832 A10 1.93996 0.00023 0.00000 0.00600 0.00600 1.94596 A11 1.93996 0.00023 0.00000 0.00604 0.00604 1.94601 A12 1.88721 -0.00044 0.00000 -0.01172 -0.01175 1.87546 A13 2.09994 -0.00049 0.00000 -0.00501 -0.00501 2.09493 A14 1.96756 0.00010 0.00000 0.00309 0.00309 1.97065 A15 1.94646 0.00022 0.00000 0.00341 0.00341 1.94986 A16 1.94646 0.00022 0.00000 0.00341 0.00340 1.94986 A17 1.86657 0.00021 0.00000 0.00286 0.00285 1.86942 A18 1.89500 -0.00035 0.00000 -0.00533 -0.00533 1.88966 A19 1.90429 -0.00015 0.00000 -0.00222 -0.00223 1.90207 A20 1.90430 -0.00015 0.00000 -0.00221 -0.00222 1.90208 A21 2.16813 0.00003 0.00000 -0.00318 -0.00319 2.16494 A22 1.92642 0.00006 0.00000 0.00085 0.00084 1.92726 A23 2.18861 -0.00009 0.00000 0.00238 0.00237 2.19098 A24 1.62858 -0.00179 0.00000 -0.00677 -0.00677 1.62181 A25 3.03472 0.00259 0.00000 0.01732 0.01732 3.05203 A26 2.10065 -0.00012 0.00000 -0.00107 -0.00107 2.09958 A27 2.10258 0.00004 0.00000 0.00030 0.00030 2.10288 A28 2.07995 0.00009 0.00000 0.00078 0.00078 2.08072 A29 2.08795 0.00011 0.00000 0.00083 0.00083 2.08878 A30 2.11540 -0.00025 0.00000 -0.00216 -0.00216 2.11324 A31 2.07984 0.00014 0.00000 0.00133 0.00133 2.08117 A32 2.09995 -0.00010 0.00000 -0.00082 -0.00082 2.09913 A33 2.10612 0.00008 0.00000 0.00065 0.00065 2.10677 A34 2.07712 0.00002 0.00000 0.00017 0.00017 2.07729 A35 2.09809 -0.00002 0.00000 -0.00009 -0.00009 2.09800 A36 2.08818 0.00002 0.00000 0.00006 0.00006 2.08824 A37 2.09691 0.00000 0.00000 0.00004 0.00004 2.09695 A38 2.09058 0.00004 0.00000 0.00016 0.00016 2.09073 A39 2.09604 -0.00002 0.00000 -0.00009 -0.00009 2.09595 A40 2.09657 -0.00002 0.00000 -0.00007 -0.00007 2.09650 A41 2.09727 0.00007 0.00000 0.00050 0.00050 2.09777 A42 2.08860 -0.00004 0.00000 -0.00040 -0.00040 2.08820 A43 2.09731 -0.00003 0.00000 -0.00010 -0.00010 2.09721 D1 3.14148 0.00000 0.00000 -0.00026 -0.00026 3.14122 D2 1.03903 -0.00035 0.00000 -0.00903 -0.00902 1.03001 D3 -1.03924 0.00036 0.00000 0.00853 0.00852 -1.03073 D4 1.06973 -0.00043 0.00000 -0.01164 -0.01162 1.05812 D5 -1.03272 -0.00078 0.00000 -0.02041 -0.02038 -1.05310 D6 -3.11099 -0.00007 0.00000 -0.00285 -0.00284 -3.11383 D7 -1.06989 0.00042 0.00000 0.01131 0.01129 -1.05861 D8 3.11084 0.00006 0.00000 0.00254 0.00253 3.11337 D9 1.03256 0.00078 0.00000 0.02010 0.02006 1.05263 D10 3.13984 0.00001 0.00000 0.00332 0.00332 -3.14003 D11 -1.04406 0.00004 0.00000 0.00589 0.00591 -1.03816 D12 1.04051 -0.00002 0.00000 0.00061 0.00060 1.04111 D13 3.14138 0.00000 0.00000 0.00039 0.00039 -3.14141 D14 -1.05171 0.00012 0.00000 0.00377 0.00378 -1.04793 D15 1.05129 -0.00012 0.00000 -0.00294 -0.00295 1.04833 D16 -0.00250 0.00029 0.00001 0.00335 0.00335 0.00085 D17 -3.13799 -0.00033 -0.00001 -0.00480 -0.00480 3.14040 D18 1.06039 -0.00007 0.00000 0.00063 0.00063 1.06102 D19 -1.06152 0.00007 0.00000 0.00267 0.00268 -1.05885 D20 3.14103 0.00000 0.00000 0.00165 0.00165 -3.14051 D21 3.13817 0.00033 0.00001 0.00579 0.00581 -3.13921 D22 0.00277 -0.00029 0.00000 -0.00245 -0.00246 0.00031 D23 3.14119 0.00000 0.00000 0.00079 0.00079 -3.14120 D24 3.14154 0.00000 0.00000 0.00051 0.00051 -3.14114 D25 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00009 D26 -3.14146 0.00000 0.00000 -0.00031 -0.00031 3.14141 D27 -0.00003 0.00000 0.00000 0.00021 0.00022 0.00018 D28 0.00013 0.00000 0.00000 -0.00023 -0.00023 -0.00010 D29 3.14155 0.00000 0.00000 0.00030 0.00030 -3.14133 D30 0.00004 0.00000 0.00000 -0.00026 -0.00026 -0.00022 D31 -3.14156 0.00000 0.00000 -0.00014 -0.00014 3.14149 D32 -3.14155 0.00000 0.00000 -0.00034 -0.00034 3.14130 D33 0.00004 0.00000 0.00000 -0.00022 -0.00022 -0.00018 D34 3.14144 0.00000 0.00000 0.00044 0.00044 -3.14130 D35 -0.00020 0.00000 0.00000 0.00051 0.00051 0.00032 D36 0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00008 D37 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D38 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D39 -3.14156 0.00000 0.00000 -0.00024 -0.00024 3.14139 D40 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14157 D41 0.00008 0.00000 0.00000 -0.00031 -0.00031 -0.00023 D42 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D43 -3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14154 D44 3.14156 0.00000 0.00000 0.00020 0.00020 -3.14143 D45 -0.00003 0.00000 0.00000 0.00019 0.00019 0.00016 D46 -0.00003 0.00000 0.00000 0.00018 0.00018 0.00015 D47 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14156 D48 3.14156 0.00000 0.00000 0.00018 0.00018 -3.14144 D49 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 Item Value Threshold Converged? Maximum Force 0.002594 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.122696 0.001800 NO RMS Displacement 0.037144 0.001200 NO Predicted change in Energy=-9.475763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 19:32:16 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.265033 0.754273 0.004461 2 6 0 5.641076 0.106937 0.000475 3 8 0 3.315855 -0.331310 0.004972 4 8 0 6.579841 1.157914 -0.000564 5 6 0 7.914223 0.702032 -0.004472 6 6 0 2.012397 -0.074773 0.006424 7 16 0 1.358432 1.472811 0.006581 8 16 0 1.094343 -1.569482 0.004771 9 80 0 -1.072980 -0.386075 0.002522 10 6 0 -3.162857 1.851779 -0.000196 11 6 0 -3.011993 0.457197 0.000509 12 6 0 -4.155521 -0.355954 -0.000579 13 6 0 -5.429891 0.219783 -0.002251 14 6 0 -5.573268 1.608711 -0.002861 15 6 0 -4.439040 2.423255 -0.001744 16 1 0 4.114169 1.377228 -0.881818 17 1 0 4.118115 1.374844 0.893049 18 1 0 5.751772 -0.534515 -0.889387 19 1 0 5.755913 -0.536518 0.888361 20 1 0 8.136392 0.098503 -0.899463 21 1 0 8.140228 0.094437 0.886803 22 1 0 8.556243 1.586597 -0.003843 23 1 0 -2.291042 2.500673 0.000380 24 1 0 -4.066348 -1.438942 -0.000111 25 1 0 -6.309117 -0.419953 -0.003272 26 1 0 -6.564737 2.054200 -0.004212 27 1 0 -4.543672 3.505467 -0.002182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520708 0.000000 3 O 1.442023 2.366164 0.000000 4 O 2.349742 1.409196 3.587676 0.000000 5 C 3.649575 2.349758 4.713054 1.410114 0.000000 6 C 2.400352 3.633230 1.328464 4.730868 5.952739 7 S 2.994099 4.495185 2.662022 5.230901 6.600956 8 S 3.931045 4.845944 2.543263 6.126125 7.188228 9 Hg 5.458459 6.732132 4.389177 7.807021 9.052836 10 C 7.508535 8.975172 6.836638 9.767375 11.136591 11 C 7.283088 8.660154 6.376787 9.617394 10.928960 12 C 8.493430 9.807526 7.471419 10.841577 12.116025 13 C 9.709648 11.071542 8.763094 12.046316 13.352825 14 C 9.875337 11.314453 9.098365 12.161467 13.517932 15 C 8.862642 10.342826 8.229585 11.091295 12.472599 16 H 1.093765 2.173367 2.083940 2.627592 3.958034 17 H 1.093747 2.173404 2.084050 2.627869 3.958366 18 H 2.161095 1.102528 2.602856 2.083271 2.643543 19 H 2.161051 1.102525 2.603146 2.083301 2.643759 20 H 4.029210 2.652653 4.923446 2.086438 1.102096 21 H 4.028778 2.651697 4.922750 2.086436 1.102099 22 H 4.371191 3.269191 5.580332 2.022361 1.092998 23 H 6.784692 8.285436 6.281516 8.971932 10.362556 24 H 8.615226 9.829741 7.464837 10.958330 12.170368 25 H 10.639150 11.961803 9.625384 12.985180 14.267525 26 H 10.907511 12.360167 10.164489 13.175101 14.541962 27 H 9.228348 10.736811 8.746032 11.368533 12.769433 6 7 8 9 10 6 C 0.000000 7 S 1.680085 0.000000 8 S 1.754133 3.053735 0.000000 9 Hg 3.101044 3.060594 2.469362 0.000000 10 C 5.522219 4.537149 5.461576 3.061958 0.000000 11 C 5.052476 4.486883 4.579240 2.114446 1.402719 12 C 6.174328 5.809312 5.388298 3.082690 2.420633 13 C 7.448119 6.903005 6.765142 4.398836 2.793359 14 C 7.770233 6.933039 7.386340 4.922580 2.422637 15 C 6.918182 5.874869 6.823513 4.384371 1.398295 16 H 2.704575 2.896977 4.311437 5.549578 7.345582 17 H 2.705835 2.900220 4.312922 5.553498 7.351048 18 H 3.872566 4.912591 4.854103 6.884386 9.271228 19 H 3.873620 4.914547 4.855716 6.887751 9.275665 20 H 6.193059 6.974983 7.293166 9.266117 11.469773 21 H 6.193062 6.976208 7.293223 9.268012 11.473220 22 H 6.751457 7.198718 8.101904 9.829212 11.722101 23 H 5.015231 3.791463 5.294055 3.133208 1.086797 24 H 6.229939 6.156832 5.162344 3.173135 3.412498 25 H 8.328676 7.897719 7.492177 5.236250 3.880686 26 H 8.837413 7.944478 8.473055 6.009524 3.407899 27 H 7.469955 6.242323 7.585670 5.214386 2.154377 11 12 13 14 15 11 C 0.000000 12 C 1.403165 0.000000 13 C 2.429528 1.398390 0.000000 14 C 2.808225 2.422792 1.396309 0.000000 15 C 2.429373 2.793634 2.416004 1.396409 0.000000 16 H 7.239278 8.495192 9.654139 9.729984 8.661760 17 H 7.244111 8.499840 9.659200 9.735515 8.667451 18 H 8.864478 9.948684 11.242133 11.560098 10.648425 19 H 8.868591 9.952855 11.246661 11.564888 10.653150 20 H 11.190402 12.333112 13.596460 13.821701 12.819979 21 H 11.193263 12.335953 13.599789 13.825502 12.823841 22 H 11.623236 12.859333 14.052761 14.129528 13.022187 23 H 2.166926 3.411247 3.880057 3.401267 2.149394 24 H 2.169564 1.086654 2.147237 3.399854 3.880138 25 H 3.411809 2.154549 1.087338 2.157997 3.403091 26 H 3.895181 3.407811 2.157073 1.086956 2.157498 27 H 3.411452 3.880881 3.403102 2.158183 1.087259 16 17 18 19 20 16 H 0.000000 17 H 1.774873 0.000000 18 H 2.517252 3.080838 0.000000 19 H 3.080791 2.517083 1.777753 0.000000 20 H 4.220631 4.581343 2.467231 3.044051 0.000000 21 H 4.580690 4.221004 3.042229 2.466388 1.786275 22 H 4.532845 4.532795 3.626066 3.625671 1.786850 23 H 6.562555 6.568229 8.642390 8.646763 10.738320 24 H 8.696498 8.700607 9.899710 9.903562 12.332049 25 H 10.613511 10.618468 12.093939 12.098493 14.482565 26 H 10.736272 10.741971 12.616710 12.621684 14.857639 27 H 8.958872 8.964795 11.095258 11.100097 13.160416 21 22 23 24 25 21 H 0.000000 22 H 1.786858 0.000000 23 H 10.741839 10.885730 0.000000 24 H 12.334438 12.980126 4.321144 0.000000 25 H 14.485870 15.000172 4.967394 2.463405 0.000000 26 H 14.861716 15.128208 4.296957 4.294649 2.487323 27 H 13.164602 13.239707 2.466569 4.967397 4.304152 26 27 26 H 0.000000 27 H 2.488149 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.169590 0.649469 -0.002590 2 6 0 -5.552564 0.017082 0.002144 3 8 0 -3.232228 -0.446332 -0.002180 4 8 0 -6.479889 1.078167 0.002294 5 6 0 -7.819131 0.636771 0.006767 6 6 0 -1.926067 -0.203932 -0.004007 7 16 0 -1.255376 1.336476 -0.005684 8 16 0 -1.024259 -1.708497 -0.001045 9 80 0 1.155757 -0.548635 -0.000131 10 6 0 3.269754 1.666449 0.000271 11 6 0 3.103791 0.273583 0.000891 12 6 0 4.238443 -0.551906 0.002625 13 6 0 5.518975 0.009994 0.003626 14 6 0 5.677391 1.397287 0.002917 15 6 0 4.552052 2.224069 0.001151 16 1 0 -4.011887 1.271584 0.883087 17 1 0 -4.016059 1.267579 -0.891777 18 1 0 -5.670102 -0.622299 0.892620 19 1 0 -5.674465 -0.625924 -0.885124 20 1 0 -8.047724 0.036524 0.902347 21 1 0 -8.051806 0.030824 -0.883914 22 1 0 -8.451531 1.528237 0.005374 23 1 0 2.405018 2.324749 -0.000825 24 1 0 4.137543 -1.633865 0.003184 25 1 0 6.391220 -0.639229 0.005157 26 1 0 6.673627 1.832010 0.003747 27 1 0 4.668402 3.305084 0.000562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2768652 0.1139562 0.1048272 Leave Link 202 at Mon Feb 11 19:32:18 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1259.1837285688 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 19:32:20 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2896 LenP2D= 11289. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 261 261 262 262. Leave Link 302 at Mon Feb 11 19:32:25 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 19:32:27 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 9937.26323032743 Leave Link 401 at Mon Feb 11 19:32:42 2008, MaxMem= 222822400 cpu: 13.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1475.66724292594 DIIS: error= 1.11D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1475.66724292594 IErMin= 1 ErrMin= 1.11D-01 ErrMax= 1.11D-01 EMaxC= 1.00D-01 BMatC= 3.79D+00 BMatP= 3.79D+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 Recover alternate guess density for next cycle. RMSDP=8.56D-02 MaxDP=6.94D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.53D-02 CP: 7.90D-01 E= -1374.92403148806 Delta-E= 100.743211437884 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.47D+00 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1475.66724292594 IErMin= 1 ErrMin= 1.11D-01 ErrMax= 1.47D+00 EMaxC= 1.00D+00 BMatC= 2.15D+02 BMatP= 3.79D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D+00 0.407D-02 Coeff: 0.996D+00 0.407D-02 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=2.18D-02 MaxDP=7.40D-01 DE= 1.01D+02 OVMax= 9.71D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-02 CP: 5.98D-01 4.93D-02 E= -1487.39927007602 Delta-E= -112.475238587967 Rises=F Damp=F DIIS: error= 7.28D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1487.39927007602 IErMin= 3 ErrMin= 7.28D-02 ErrMax= 7.28D-02 EMaxC= 1.00D+00 BMatC= 1.51D+00 BMatP= 3.79D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D+00 0.251D-02 0.695D+00 Coeff: 0.303D+00 0.251D-02 0.695D+00 Gap= 0.385 Goal= None Shift= 0.000 RMSDP=1.10D-02 MaxDP=4.53D-01 DE=-1.12D+02 OVMax= 8.28D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.06D-02 CP: 6.08D-01 4.94D-02 8.28D-01 E= -1485.72810924655 Delta-E= 1.671160829474 Rises=F Damp=F DIIS: error= 9.02D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1487.39927007602 IErMin= 3 ErrMin= 7.28D-02 ErrMax= 9.02D-02 EMaxC= 1.00D+00 BMatC= 2.78D+00 BMatP= 1.51D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.629D-01 0.266D-02 0.560D+00 0.374D+00 Coeff: 0.629D-01 0.266D-02 0.560D+00 0.374D+00 Gap= -0.176 Goal= None Shift= 0.000 RMSDP=8.92D-03 MaxDP=4.09D-01 DE= 1.67D+00 OVMax= 7.35D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.31D-03 CP: 5.94D-01 5.06D-02 9.35D-01 2.86D-01 E= -1488.67806767010 Delta-E= -2.949958423550 Rises=F Damp=F DIIS: error= 2.62D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.67806767010 IErMin= 5 ErrMin= 2.62D-02 ErrMax= 2.62D-02 EMaxC= 1.00D+00 BMatC= 1.58D-01 BMatP= 1.51D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02 0.251D-03 0.199D+00 0.160D+00 0.642D+00 Coeff: -0.157D-02 0.251D-03 0.199D+00 0.160D+00 0.642D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.35D-03 MaxDP=2.73D-01 DE=-2.95D+00 OVMax= 2.08D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.81D-03 CP: 5.91D-01 5.09D-02 9.32D-01 3.64D-01 6.24D-01 E= -1488.74717536864 Delta-E= -0.069107698536 Rises=F Damp=F DIIS: error= 2.63D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.74717536864 IErMin= 5 ErrMin= 2.62D-02 ErrMax= 2.63D-02 EMaxC= 1.00D+00 BMatC= 1.05D-01 BMatP= 1.58D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-02-0.320D-03 0.274D-01 0.947D-02 0.435D+00 0.530D+00 Coeff: -0.179D-02-0.320D-03 0.274D-01 0.947D-02 0.435D+00 0.530D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.74D-03 MaxDP=1.08D-01 DE=-6.91D-02 OVMax= 1.59D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 8.42D-04 CP: 5.89D-01 5.10D-02 9.34D-01 3.22D-01 7.77D-01 CP: 5.37D-01 E= -1488.86080641263 Delta-E= -0.113631043994 Rises=F Damp=F DIIS: error= 5.60D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.86080641263 IErMin= 7 ErrMin= 5.60D-03 ErrMax= 5.60D-03 EMaxC= 1.00D+00 BMatC= 1.08D-02 BMatP= 1.05D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-03-0.142D-04 0.431D-02-0.682D-02 0.201D+00 0.314D+00 Coeff-Com: 0.488D+00 Coeff: -0.982D-03-0.142D-04 0.431D-02-0.682D-02 0.201D+00 0.314D+00 Coeff: 0.488D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.66D-04 MaxDP=1.85D-02 DE=-1.14D-01 OVMax= 2.47D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 2.14D-04 CP: 5.90D-01 5.10D-02 9.34D-01 3.28D-01 7.83D-01 CP: 5.95D-01 5.60D-01 E= -1488.87212762580 Delta-E= -0.011321213170 Rises=F Damp=F DIIS: error= 7.97D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87212762580 IErMin= 8 ErrMin= 7.97D-04 ErrMax= 7.97D-04 EMaxC= 1.00D+00 BMatC= 3.57D-04 BMatP= 1.08D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-03 0.752D-04 0.302D-02-0.383D-02 0.383D-01 0.628D-01 Coeff-Com: 0.174D+00 0.726D+00 Coeff: -0.327D-03 0.752D-04 0.302D-02-0.383D-02 0.383D-01 0.628D-01 Coeff: 0.174D+00 0.726D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=3.03D-03 DE=-1.13D-02 OVMax= 6.42D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 8.91D-05 CP: 5.90D-01 5.10D-02 9.35D-01 3.26D-01 7.84D-01 CP: 5.91D-01 5.66D-01 7.88D-01 E= -1488.87241320335 Delta-E= -0.000285577547 Rises=F Damp=F DIIS: error= 4.52D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87241320335 IErMin= 9 ErrMin= 4.52D-04 ErrMax= 4.52D-04 EMaxC= 1.00D+00 BMatC= 9.12D-05 BMatP= 3.57D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-04 0.503D-05 0.202D-02-0.111D-02 0.190D-02 0.951D-03 Coeff-Com: 0.430D-01 0.401D+00 0.552D+00 Coeff: -0.629D-04 0.503D-05 0.202D-02-0.111D-02 0.190D-02 0.951D-03 Coeff: 0.430D-01 0.401D+00 0.552D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.72D-05 MaxDP=2.26D-03 DE=-2.86D-04 OVMax= 3.48D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.73D-05 CP: 5.90D-01 5.10D-02 9.35D-01 3.26D-01 7.84D-01 CP: 5.87D-01 5.76D-01 8.54D-01 6.40D-01 E= -1488.87249715006 Delta-E= -0.000083946717 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.87249715006 IErMin=10 ErrMin= 1.93D-04 ErrMax= 1.93D-04 EMaxC= 1.00D+00 BMatC= 1.05D-05 BMatP= 9.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-04-0.965D-05 0.991D-03-0.344D-03-0.149D-02-0.411D-02 Coeff-Com: 0.101D-01 0.171D+00 0.311D+00 0.512D+00 Coeff: -0.308D-04-0.965D-05 0.991D-03-0.344D-03-0.149D-02-0.411D-02 Coeff: 0.101D-01 0.171D+00 0.311D+00 0.512D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=8.70D-04 DE=-8.39D-05 OVMax= 1.35D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 5.90D-01 5.10D-02 9.35D-01 3.25D-01 7.84D-01 CP: 5.87D-01 5.78D-01 8.57D-01 6.98D-01 6.24D-01 E= -1488.87250682149 Delta-E= -0.000009671425 Rises=F Damp=F DIIS: error= 8.58D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1488.87250682149 IErMin=11 ErrMin= 8.58D-05 ErrMax= 8.58D-05 EMaxC= 1.00D+00 BMatC= 1.22D-06 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-04-0.197D-05 0.347D-03-0.935D-04-0.111D-02-0.233D-02 Coeff-Com: -0.108D-03 0.481D-01 0.104D+00 0.293D+00 0.559D+00 Coeff: -0.145D-04-0.197D-05 0.347D-03-0.935D-04-0.111D-02-0.233D-02 Coeff: -0.108D-03 0.481D-01 0.104D+00 0.293D+00 0.559D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.68D-06 MaxDP=2.00D-04 DE=-9.67D-06 OVMax= 4.73D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.65D-06 CP: 5.90D-01 5.10D-02 9.35D-01 3.25D-01 7.84D-01 CP: 5.87D-01 5.77D-01 8.62D-01 6.87D-01 6.97D-01 CP: 6.55D-01 E= -1488.87250798140 Delta-E= -0.000001159914 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.87250798140 IErMin=12 ErrMin= 2.84D-05 ErrMax= 2.84D-05 EMaxC= 1.00D+00 BMatC= 1.69D-07 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-05 0.910D-06 0.107D-03-0.248D-04-0.532D-03-0.923D-03 Coeff-Com: -0.145D-02 0.980D-02 0.271D-01 0.118D+00 0.335D+00 0.513D+00 Coeff: -0.555D-05 0.910D-06 0.107D-03-0.248D-04-0.532D-03-0.923D-03 Coeff: -0.145D-02 0.980D-02 0.271D-01 0.118D+00 0.335D+00 0.513D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=7.71D-05 DE=-1.16D-06 OVMax= 1.37D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 5.90D-01 5.10D-02 9.35D-01 3.25D-01 7.84D-01 CP: 5.87D-01 5.77D-01 8.62D-01 6.89D-01 6.99D-01 CP: 7.29D-01 6.78D-01 E= -1488.87250815143 Delta-E= -0.000000170033 Rises=F Damp=F DIIS: error= 4.89D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1488.87250815143 IErMin=13 ErrMin= 4.89D-06 ErrMax= 4.89D-06 EMaxC= 1.00D+00 BMatC= 1.23D-08 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-06 0.333D-06 0.104D-04 0.109D-05-0.146D-03-0.150D-03 Coeff-Com: -0.820D-03-0.911D-03 0.124D-02 0.232D-01 0.992D-01 0.251D+00 Coeff-Com: 0.627D+00 Coeff: -0.155D-06 0.333D-06 0.104D-04 0.109D-05-0.146D-03-0.150D-03 Coeff: -0.820D-03-0.911D-03 0.124D-02 0.232D-01 0.992D-01 0.251D+00 Coeff: 0.627D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.25D-07 MaxDP=2.31D-05 DE=-1.70D-07 OVMax= 3.48D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.35D-07 CP: 5.90D-01 5.10D-02 9.35D-01 3.25D-01 7.84D-01 CP: 5.87D-01 5.77D-01 8.62D-01 6.91D-01 7.03D-01 CP: 7.32D-01 7.49D-01 7.18D-01 E= -1488.87250816423 Delta-E= -0.000000012795 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1488.87250816423 IErMin=14 ErrMin= 2.65D-06 ErrMax= 2.65D-06 EMaxC= 1.00D+00 BMatC= 1.66D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-06-0.196D-07-0.571D-05 0.233D-05-0.475D-04 0.243D-05 Coeff-Com: -0.366D-03-0.133D-02-0.154D-02 0.290D-02 0.277D-01 0.885D-01 Coeff-Com: 0.329D+00 0.555D+00 Coeff: 0.254D-06-0.196D-07-0.571D-05 0.233D-05-0.475D-04 0.243D-05 Coeff: -0.366D-03-0.133D-02-0.154D-02 0.290D-02 0.277D-01 0.885D-01 Coeff: 0.329D+00 0.555D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=9.50D-06 DE=-1.28D-08 OVMax= 1.58D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 5.90D-01 5.10D-02 9.35D-01 3.25D-01 7.84D-01 CP: 5.87D-01 5.77D-01 8.63D-01 6.91D-01 7.04D-01 CP: 7.36D-01 7.44D-01 7.89D-01 7.60D-01 E= -1488.87250816589 Delta-E= -0.000000001662 Rises=F Damp=F DIIS: error= 8.51D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1488.87250816589 IErMin=15 ErrMin= 8.51D-07 ErrMax= 8.51D-07 EMaxC= 1.00D+00 BMatC= 2.12D-10 BMatP= 1.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-06-0.214D-07-0.515D-05 0.150D-05-0.145D-04 0.189D-04 Coeff-Com: -0.992D-04-0.454D-03-0.749D-03-0.107D-02 0.355D-02 0.134D-01 Coeff-Com: 0.890D-01 0.285D+00 0.611D+00 Coeff: 0.191D-06-0.214D-07-0.515D-05 0.150D-05-0.145D-04 0.189D-04 Coeff: -0.992D-04-0.454D-03-0.749D-03-0.107D-02 0.355D-02 0.134D-01 Coeff: 0.890D-01 0.285D+00 0.611D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.85D-08 MaxDP=2.35D-06 DE=-1.66D-09 OVMax= 6.00D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 5.05D-08 CP: 5.90D-01 5.10D-02 9.35D-01 3.25D-01 7.84D-01 CP: 5.87D-01 5.77D-01 8.63D-01 6.91D-01 7.04D-01 CP: 7.37D-01 7.48D-01 7.99D-01 8.33D-01 7.27D-01 E= -1488.87250816596 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1488.87250816596 IErMin=16 ErrMin= 3.88D-07 ErrMax= 3.88D-07 EMaxC= 1.00D+00 BMatC= 3.72D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-06-0.289D-08-0.216D-05 0.504D-06-0.404D-05 0.970D-05 Coeff-Com: 0.764D-06 0.543D-04-0.249D-04-0.750D-03-0.110D-02-0.483D-02 Coeff-Com: 0.266D-02 0.862D-01 0.364D+00 0.554D+00 Coeff: 0.102D-06-0.289D-08-0.216D-05 0.504D-06-0.404D-05 0.970D-05 Coeff: 0.764D-06 0.543D-04-0.249D-04-0.750D-03-0.110D-02-0.483D-02 Coeff: 0.266D-02 0.862D-01 0.364D+00 0.554D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=1.00D-06 DE=-7.23D-11 OVMax= 1.98D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 5.90D-01 5.10D-02 9.35D-01 3.25D-01 7.84D-01 CP: 5.87D-01 5.77D-01 8.63D-01 6.91D-01 7.04D-01 CP: 7.37D-01 7.48D-01 8.01D-01 8.47D-01 8.13D-01 CP: 7.76D-01 E= -1488.87250816605 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 8.14D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1488.87250816605 IErMin=17 ErrMin= 8.14D-08 ErrMax= 8.14D-08 EMaxC= 1.00D+00 BMatC= 2.31D-12 BMatP= 3.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-07-0.178D-09-0.384D-06 0.761D-07-0.583D-06 0.111D-05 Coeff-Com: 0.127D-04 0.786D-04 0.715D-04-0.179D-03-0.651D-03-0.363D-02 Coeff-Com: -0.125D-01-0.795D-02 0.672D-01 0.241D+00 0.717D+00 Coeff: 0.180D-07-0.178D-09-0.384D-06 0.761D-07-0.583D-06 0.111D-05 Coeff: 0.127D-04 0.786D-04 0.715D-04-0.179D-03-0.651D-03-0.363D-02 Coeff: -0.125D-01-0.795D-02 0.672D-01 0.241D+00 0.717D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=6.81D-07 DE=-8.28D-11 OVMax= 6.52D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 6.18D-09 CP: 5.90D-01 5.10D-02 9.35D-01 3.25D-01 7.84D-01 CP: 5.87D-01 5.77D-01 8.63D-01 6.91D-01 7.04D-01 CP: 7.37D-01 7.48D-01 8.03D-01 8.54D-01 8.35D-01 CP: 8.29D-01 7.80D-01 E= -1488.87250816586 Delta-E= 0.000000000191 Rises=F Damp=F DIIS: error= 4.49D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1488.87250816605 IErMin=18 ErrMin= 4.49D-08 ErrMax= 4.49D-08 EMaxC= 1.00D+00 BMatC= 3.83D-13 BMatP= 2.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-08 0.190D-09-0.602D-07 0.247D-08-0.148D-06-0.912D-07 Coeff-Com: 0.608D-05 0.341D-04 0.328D-04-0.501D-04-0.214D-03-0.139D-02 Coeff-Com: -0.612D-02-0.962D-02 0.955D-02 0.867D-01 0.398D+00 0.523D+00 Coeff: 0.588D-08 0.190D-09-0.602D-07 0.247D-08-0.148D-06-0.912D-07 Coeff: 0.608D-05 0.341D-04 0.328D-04-0.501D-04-0.214D-03-0.139D-02 Coeff: -0.612D-02-0.962D-02 0.955D-02 0.867D-01 0.398D+00 0.523D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=1.15D-07 DE= 1.91D-10 OVMax= 2.36D-07 SCF Done: E(RB+HF-LYP) = -1488.87250817 A.U. after 18 cycles Convg = 0.3123D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378899802938D+03 PE=-5.985602618386D+03 EE= 1.858646578713D+03 Leave Link 502 at Mon Feb 11 19:42:59 2008, MaxMem= 222822400 cpu: 615.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2896 LenP2D= 11289. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 19:43:04 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 19:43:06 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 19:45:18 2008, MaxMem= 222822400 cpu: 130.0 (Enter D:\g03w\l716.exe) Dipole =-1.68547685D-01-2.15994879D-01 3.52839870D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000919073 0.000941682 -0.000035966 2 6 -0.000048684 -0.000788616 0.000000793 3 8 0.000285221 0.000067516 0.000090478 4 8 -0.001272587 0.000412006 0.000019094 5 6 0.001638341 -0.000647339 -0.000004409 6 6 -0.000371634 0.000281498 -0.000224151 7 16 -0.000357011 0.000143504 0.000069276 8 16 0.000450216 -0.000140989 0.000052409 9 80 -0.001201483 -0.000197214 0.000027659 10 6 -0.000433265 -0.000077508 0.000003977 11 6 0.000113532 -0.000067987 -0.000027141 12 6 -0.000395885 0.000595038 0.000009253 13 6 0.000366212 -0.000066753 -0.000012508 14 6 0.000325992 -0.000068995 0.000008405 15 6 0.000125125 -0.000270559 -0.000007827 16 1 -0.000208017 -0.000285327 0.000029926 17 1 -0.000221321 -0.000282459 -0.000013313 18 1 0.000252210 0.000128045 -0.000088047 19 1 0.000270817 0.000124629 0.000087964 20 1 -0.000145767 0.000145191 0.000074681 21 1 -0.000143184 0.000153471 -0.000073197 22 1 -0.000081862 -0.000064841 -0.000001849 23 1 -0.000027025 -0.000061995 0.000009073 24 1 0.000011576 0.000078376 -0.000002099 25 1 0.000076001 0.000082070 0.000007950 26 1 0.000086812 -0.000025162 0.000001828 27 1 -0.000013401 -0.000107283 -0.000002258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638341 RMS 0.000370603 Leave Link 716 at Mon Feb 11 19:45:20 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001957829 RMS 0.000372107 Search for a local minimum. Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 8 9 Trust test= 6.06D-01 RLast= 5.46D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00473 0.00478 0.00480 Eigenvalues --- 0.00481 0.00484 0.00531 0.00596 0.00625 Eigenvalues --- 0.00629 0.00721 0.04675 0.05205 0.05272 Eigenvalues --- 0.05726 0.09505 0.09791 0.10040 0.10527 Eigenvalues --- 0.10815 0.11384 0.13356 0.13373 0.15108 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16023 0.17150 0.18714 0.19330 Eigenvalues --- 0.20141 0.21787 0.21940 0.22001 0.22004 Eigenvalues --- 0.22234 0.23319 0.23502 0.24541 0.24970 Eigenvalues --- 0.25001 0.25040 0.25179 0.25545 0.27900 Eigenvalues --- 0.27914 0.27953 0.28024 0.28038 0.28093 Eigenvalues --- 0.28626 0.28855 0.29211 0.29220 0.29223 Eigenvalues --- 0.29638 0.29761 0.29806 0.30195 0.30454 Eigenvalues --- 0.31486 0.32021 0.38055 0.42755 0.44309 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.82667254D-05. Quartic linear search produced a step of -0.28199. Iteration 1 RMS(Cart)= 0.01431661 RMS(Int)= 0.00003426 Iteration 2 RMS(Cart)= 0.00010469 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87372 0.00066 0.00102 0.00123 0.00225 2.87597 R2 2.72503 0.00049 0.00206 -0.00046 0.00160 2.72663 R3 2.06692 -0.00016 -0.00047 0.00006 -0.00041 2.06651 R4 2.06688 -0.00014 -0.00046 0.00009 -0.00037 2.06652 R5 2.66299 -0.00001 0.00139 -0.00152 -0.00013 2.66286 R6 2.08348 0.00002 -0.00032 0.00036 0.00004 2.08352 R7 2.08347 0.00003 -0.00031 0.00037 0.00005 2.08352 R8 2.51043 0.00124 0.00057 0.00195 0.00252 2.51295 R9 2.66473 0.00134 0.00240 0.00141 0.00381 2.66854 R10 2.08266 -0.00017 -0.00048 0.00006 -0.00042 2.08224 R11 2.08266 -0.00017 -0.00048 0.00005 -0.00043 2.08224 R12 2.06547 -0.00010 -0.00026 0.00003 -0.00023 2.06524 R13 3.17490 0.00027 0.00055 -0.00019 0.00036 3.17527 R14 3.31483 0.00053 0.00055 0.00097 0.00152 3.31635 R15 4.66642 0.00077 0.00442 -0.00079 0.00363 4.67004 R16 3.99572 -0.00021 -0.00045 -0.00054 -0.00099 3.99473 R17 2.65075 -0.00029 -0.00020 -0.00040 -0.00060 2.65016 R18 2.64239 -0.00050 -0.00056 -0.00060 -0.00116 2.64124 R19 2.05375 -0.00006 -0.00017 0.00008 -0.00009 2.05366 R20 2.65160 -0.00031 -0.00054 -0.00007 -0.00061 2.65099 R21 2.64257 -0.00057 -0.00063 -0.00069 -0.00132 2.64126 R22 2.05348 -0.00008 -0.00014 -0.00001 -0.00014 2.05334 R23 2.63864 -0.00032 -0.00035 -0.00036 -0.00071 2.63793 R24 2.05477 -0.00011 -0.00024 0.00002 -0.00022 2.05455 R25 2.63883 -0.00043 -0.00041 -0.00057 -0.00098 2.63785 R26 2.05405 -0.00009 -0.00021 0.00004 -0.00017 2.05388 R27 2.05462 -0.00010 -0.00023 0.00003 -0.00021 2.05442 A1 1.84954 0.00007 -0.00115 0.00108 -0.00007 1.84948 A2 1.94457 0.00014 0.00111 -0.00011 0.00101 1.94558 A3 1.94464 0.00013 0.00109 -0.00017 0.00093 1.94558 A4 1.91587 -0.00020 -0.00258 0.00140 -0.00118 1.91469 A5 1.91605 -0.00021 -0.00261 0.00119 -0.00143 1.91462 A6 1.89297 0.00006 0.00380 -0.00319 0.00062 1.89360 A7 1.86014 -0.00009 -0.00139 0.00094 -0.00045 1.85970 A8 1.91838 0.00020 0.00071 0.00059 0.00131 1.91969 A9 1.91832 0.00022 0.00073 0.00067 0.00141 1.91973 A10 1.94596 -0.00015 -0.00169 0.00049 -0.00120 1.94476 A11 1.94601 -0.00017 -0.00170 0.00042 -0.00129 1.94472 A12 1.87546 0.00000 0.00331 -0.00303 0.00029 1.87575 A13 2.09493 0.00196 0.00141 0.00412 0.00554 2.10046 A14 1.97065 -0.00013 -0.00087 0.00027 -0.00061 1.97004 A15 1.94986 -0.00015 -0.00096 0.00031 -0.00065 1.94921 A16 1.94986 -0.00015 -0.00096 0.00031 -0.00064 1.94921 A17 1.86942 0.00001 -0.00080 0.00085 0.00005 1.86947 A18 1.88966 0.00017 0.00150 -0.00081 0.00069 1.89035 A19 1.90207 0.00006 0.00063 -0.00033 0.00030 1.90237 A20 1.90208 0.00006 0.00063 -0.00034 0.00029 1.90236 A21 2.16494 0.00084 0.00090 0.00200 0.00291 2.16784 A22 1.92726 -0.00081 -0.00024 -0.00210 -0.00233 1.92493 A23 2.19098 -0.00003 -0.00067 0.00009 -0.00057 2.19041 A24 1.62181 0.00170 0.00191 0.00174 0.00365 1.62546 A25 3.05203 0.00114 -0.00488 0.00897 0.00409 3.05612 A26 2.09958 0.00008 0.00030 -0.00010 0.00020 2.09979 A27 2.10288 -0.00007 -0.00008 -0.00018 -0.00026 2.10262 A28 2.08072 -0.00001 -0.00022 0.00028 0.00006 2.08078 A29 2.08878 -0.00026 -0.00024 -0.00046 -0.00069 2.08809 A30 2.11324 0.00039 0.00061 0.00044 0.00105 2.11429 A31 2.08117 -0.00013 -0.00037 0.00002 -0.00036 2.08081 A32 2.09913 0.00008 0.00023 0.00000 0.00023 2.09936 A33 2.10677 -0.00006 -0.00018 0.00001 -0.00017 2.10660 A34 2.07729 -0.00002 -0.00005 -0.00001 -0.00006 2.07723 A35 2.09800 -0.00003 0.00003 -0.00013 -0.00011 2.09789 A36 2.08824 0.00004 -0.00002 0.00019 0.00017 2.08841 A37 2.09695 -0.00001 -0.00001 -0.00006 -0.00007 2.09688 A38 2.09073 0.00003 -0.00004 0.00017 0.00012 2.09086 A39 2.09595 0.00000 0.00003 -0.00002 0.00001 2.09596 A40 2.09650 -0.00003 0.00002 -0.00015 -0.00013 2.09637 A41 2.09777 -0.00003 -0.00014 0.00005 -0.00010 2.09767 A42 2.08820 0.00004 0.00011 0.00004 0.00016 2.08836 A43 2.09721 -0.00001 0.00003 -0.00009 -0.00006 2.09715 D1 3.14122 0.00001 0.00007 0.00044 0.00052 -3.14145 D2 1.03001 0.00013 0.00254 -0.00105 0.00149 1.03150 D3 -1.03073 -0.00012 -0.00240 0.00189 -0.00051 -1.03123 D4 1.05812 0.00013 0.00328 -0.00184 0.00143 1.05954 D5 -1.05310 0.00025 0.00575 -0.00334 0.00240 -1.05070 D6 -3.11383 0.00000 0.00080 -0.00039 0.00040 -3.11343 D7 -1.05861 -0.00013 -0.00318 0.00244 -0.00073 -1.05934 D8 3.11337 -0.00001 -0.00071 0.00095 0.00024 3.11360 D9 1.05263 -0.00026 -0.00566 0.00389 -0.00176 1.05087 D10 -3.14003 -0.00001 -0.00094 -0.00142 -0.00235 3.14081 D11 -1.03816 0.00008 -0.00167 -0.00016 -0.00183 -1.03999 D12 1.04111 -0.00010 -0.00017 -0.00249 -0.00265 1.03846 D13 -3.14141 0.00000 -0.00011 -0.00024 -0.00035 3.14143 D14 -1.04793 0.00010 -0.00107 0.00136 0.00028 -1.04764 D15 1.04833 -0.00011 0.00083 -0.00188 -0.00105 1.04729 D16 0.00085 -0.00010 -0.00094 -0.00035 -0.00129 -0.00044 D17 3.14040 0.00011 0.00135 0.00003 0.00138 -3.14140 D18 1.06102 0.00000 -0.00018 -0.00175 -0.00192 1.05910 D19 -1.05885 -0.00001 -0.00075 -0.00114 -0.00189 -1.06074 D20 -3.14051 -0.00001 -0.00047 -0.00144 -0.00190 3.14077 D21 -3.13921 -0.00014 -0.00164 -0.00680 -0.00843 3.13554 D22 0.00031 0.00008 0.00069 -0.00641 -0.00572 -0.00541 D23 -3.14120 -0.00001 -0.00022 -0.00178 -0.00200 3.13999 D24 -3.14114 -0.00001 -0.00014 -0.00100 -0.00114 3.14091 D25 0.00009 0.00000 0.00001 -0.00032 -0.00032 -0.00023 D26 3.14141 0.00000 0.00009 0.00022 0.00030 -3.14147 D27 0.00018 0.00000 -0.00006 -0.00045 -0.00051 -0.00032 D28 -0.00010 0.00000 0.00006 -0.00002 0.00004 -0.00006 D29 -3.14133 -0.00001 -0.00008 -0.00068 -0.00076 3.14109 D30 -0.00022 0.00000 0.00007 0.00062 0.00070 0.00048 D31 3.14149 0.00000 0.00004 0.00011 0.00015 -3.14154 D32 3.14130 0.00001 0.00010 0.00085 0.00095 -3.14094 D33 -0.00018 0.00000 0.00006 0.00034 0.00040 0.00023 D34 -3.14130 -0.00001 -0.00012 -0.00052 -0.00064 3.14124 D35 0.00032 0.00000 -0.00014 -0.00034 -0.00049 -0.00017 D36 -0.00008 0.00000 0.00003 0.00015 0.00018 0.00010 D37 3.14154 0.00000 0.00001 0.00033 0.00033 -3.14131 D38 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00003 D39 3.14139 0.00000 0.00007 0.00059 0.00066 -3.14113 D40 3.14157 0.00000 0.00002 -0.00020 -0.00019 3.14139 D41 -0.00023 0.00000 0.00009 0.00042 0.00051 0.00028 D42 -0.00004 0.00000 0.00002 0.00020 0.00022 0.00018 D43 3.14154 0.00000 0.00002 0.00025 0.00027 -3.14138 D44 -3.14143 0.00000 -0.00006 -0.00042 -0.00048 3.14128 D45 0.00016 0.00000 -0.00005 -0.00038 -0.00043 -0.00027 D46 0.00015 0.00000 -0.00005 -0.00050 -0.00055 -0.00040 D47 -3.14156 0.00000 -0.00002 0.00002 0.00000 -3.14156 D48 -3.14144 0.00000 -0.00005 -0.00054 -0.00060 3.14115 D49 0.00004 0.00000 -0.00002 -0.00003 -0.00005 -0.00001 Item Value Threshold Converged? Maximum Force 0.001958 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.046373 0.001800 NO RMS Displacement 0.014336 0.001200 NO Predicted change in Energy=-2.450438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 19:45:22 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.272820 0.764392 -0.006838 2 6 0 5.646114 0.108517 0.001097 3 8 0 3.316811 -0.316312 -0.005418 4 8 0 6.590504 1.154349 -0.000011 5 6 0 7.924015 0.689803 0.007151 6 6 0 2.012116 -0.059198 -0.010401 7 16 0 1.353981 1.486809 -0.017959 8 16 0 1.096751 -1.556493 -0.006879 9 80 0 -1.079001 -0.384606 -0.003360 10 6 0 -3.171053 1.849407 0.001291 11 6 0 -3.018907 0.455281 -0.000301 12 6 0 -4.161695 -0.358355 0.000717 13 6 0 -5.435898 0.216054 0.003168 14 6 0 -5.580224 1.604503 0.004654 15 6 0 -4.447097 2.419690 0.003471 16 1 0 4.129447 1.382310 -0.897609 17 1 0 4.122987 1.390257 0.877302 18 1 0 5.760128 -0.538066 -0.884650 19 1 0 5.753633 -0.530260 0.893300 20 1 0 8.146888 0.078412 -0.882038 21 1 0 8.140577 0.087827 0.904285 22 1 0 8.571318 1.570354 0.004800 23 1 0 -2.299716 2.498867 0.001017 24 1 0 -4.071706 -1.441201 -0.000212 25 1 0 -6.314616 -0.424179 0.004373 26 1 0 -6.571924 2.049259 0.006762 27 1 0 -4.552686 3.501699 0.004646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521897 0.000000 3 O 1.442871 2.367736 0.000000 4 O 2.350271 1.409127 3.588863 0.000000 5 C 3.651984 2.350907 4.715798 1.412128 0.000000 6 C 2.406055 3.637884 1.329798 4.736501 5.959183 7 S 3.006931 4.508043 2.665352 5.247097 6.618248 8 S 3.933691 4.844483 2.542974 6.126176 7.187320 9 Hg 5.473774 6.743171 4.396343 7.822385 9.066905 10 C 7.522537 8.987386 6.839792 9.786271 11.155503 11 C 7.298279 8.671957 6.382531 9.634806 10.945438 12 C 8.508917 9.818914 7.478627 10.858088 12.131079 13 C 9.724196 11.082533 8.768888 12.062950 13.368311 14 C 9.888802 11.325575 9.102025 12.179051 13.535182 15 C 8.875645 10.354440 8.231892 11.109894 12.491475 16 H 1.093550 2.174971 2.083674 2.629535 3.961932 17 H 1.093554 2.174973 2.083624 2.629444 3.961770 18 H 2.163108 1.102550 2.606151 2.082397 2.642986 19 H 2.163141 1.102553 2.606064 2.082370 2.642796 20 H 4.030502 2.652302 4.924827 2.087569 1.101875 21 H 4.030810 2.653022 4.925404 2.087569 1.101873 22 H 4.373419 3.270138 5.582961 2.024032 1.092876 23 H 6.797551 8.297589 6.282567 8.991315 10.382554 24 H 8.631095 9.840612 7.473659 10.973587 12.183536 25 H 10.653949 11.972586 9.632036 13.001304 14.282142 26 H 10.920602 12.371215 10.167751 13.192817 14.559546 27 H 9.240267 10.748451 8.746787 11.387746 12.789638 6 7 8 9 10 6 C 0.000000 7 S 1.680278 0.000000 8 S 1.754935 3.054173 0.000000 9 Hg 3.108206 3.069496 2.471281 0.000000 10 C 5.523417 4.539579 5.460253 3.060639 0.000000 11 C 5.057270 4.492940 4.581039 2.113919 1.402404 12 C 6.181064 5.816155 5.393223 3.082809 2.419831 13 C 7.453110 6.907801 6.768865 4.398112 2.792377 14 C 7.772499 6.935240 7.387423 4.921141 2.421590 15 C 6.918562 5.875647 6.822345 4.382715 1.397683 16 H 2.710752 2.913403 4.315925 5.572217 7.370447 17 H 2.710113 2.911736 4.315462 5.566541 7.360789 18 H 3.878302 4.925993 4.853325 6.897385 9.287137 19 H 3.877825 4.925027 4.852836 6.892757 9.279467 20 H 6.197913 6.990980 7.289942 9.279197 11.489669 21 H 6.198089 6.990391 7.290369 9.276186 11.483532 22 H 6.758610 7.217856 8.102250 9.846349 11.745686 23 H 5.013553 3.791322 5.289801 3.131226 1.086750 24 H 6.238824 6.165357 5.169747 3.173749 3.411638 25 H 8.334740 7.903148 7.497375 5.235770 3.879586 26 H 8.839209 7.945875 8.474091 6.007995 3.406743 27 H 7.468389 6.240914 7.582979 5.212477 2.153832 11 12 13 14 15 11 C 0.000000 12 C 1.402843 0.000000 13 C 2.428803 1.397692 0.000000 14 C 2.807326 2.421786 1.395930 0.000000 15 C 2.428712 2.792668 2.415313 1.395890 0.000000 16 H 7.263850 8.519386 9.678191 9.754033 8.685920 17 H 7.256102 8.512461 9.670322 9.744727 8.675808 18 H 8.879205 9.962869 11.256461 11.575191 10.664170 19 H 8.872839 9.956906 11.249663 11.567334 10.655932 20 H 11.206894 12.347925 13.612297 13.840115 12.840334 21 H 11.202115 12.343476 13.606951 13.833655 12.833494 22 H 11.643742 12.878259 14.072534 14.151583 13.046091 23 H 2.166444 3.410378 3.879030 3.400240 2.148842 24 H 2.169108 1.086579 2.146515 3.398817 3.879099 25 H 3.411036 2.153930 1.087219 2.157517 3.402237 26 H 3.894194 3.406735 2.156666 1.086868 2.156877 27 H 3.410742 3.879807 3.402283 2.157589 1.087150 16 17 18 19 20 16 H 0.000000 17 H 1.774941 0.000000 18 H 2.519352 3.082716 0.000000 19 H 3.082736 2.519454 1.777979 0.000000 20 H 4.223770 4.583449 2.465091 3.041378 0.000000 21 H 4.583849 4.223515 3.042789 2.465695 1.786360 22 H 4.536510 4.536667 3.624823 3.625102 1.786761 23 H 6.586984 6.576321 8.658433 8.650330 10.759644 24 H 8.719888 8.714365 9.912762 9.907848 12.344265 25 H 10.637454 10.630039 12.107964 12.101408 14.497359 26 H 10.760207 10.750499 12.632038 12.623756 14.876748 27 H 8.982500 8.971455 11.111466 11.102549 13.182727 21 22 23 24 25 21 H 0.000000 22 H 1.786756 0.000000 23 H 10.753080 10.910616 0.000000 24 H 12.340822 12.996751 4.320195 0.000000 25 H 14.492225 15.018961 4.966249 2.462722 0.000000 26 H 14.869783 15.150813 4.295805 4.293535 2.486786 27 H 13.175082 13.265352 2.466081 4.966248 4.303129 26 27 26 H 0.000000 27 H 2.487350 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.180183 0.655118 -0.002950 2 6 0 5.560245 0.013615 0.005617 3 8 0 3.235504 -0.435503 -0.001201 4 8 0 6.493670 1.069245 0.004194 5 6 0 7.831955 0.618644 0.011884 6 6 0 1.928198 -0.192022 -0.006601 7 16 0 1.253966 1.347028 -0.015078 8 16 0 1.028509 -1.698787 -0.002532 9 80 0 -1.159356 -0.549669 -0.000080 10 6 0 -3.274609 1.662391 0.002989 11 6 0 -3.107922 0.269928 0.002128 12 6 0 -4.242157 -0.555589 0.003301 13 6 0 -5.522285 0.005492 0.005183 14 6 0 -5.681094 1.392359 0.005942 15 6 0 -4.556536 2.219327 0.004601 16 1 0 4.030571 1.271062 -0.894062 17 1 0 4.023626 1.279825 0.880844 18 1 0 5.681202 -0.632184 -0.879781 19 1 0 5.674223 -0.623561 0.898164 20 1 0 8.061398 0.009170 -0.876950 21 1 0 8.054584 0.019409 0.909368 22 1 0 8.470033 1.505902 0.009235 23 1 0 -2.410098 2.320909 0.002582 24 1 0 -4.140871 -1.637437 0.002934 25 1 0 -6.394274 -0.643876 0.006514 26 1 0 -6.677382 1.826742 0.007608 27 1 0 -4.673411 3.300176 0.005211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2809229 0.1136180 0.1045685 Leave Link 202 at Mon Feb 11 19:45:24 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1258.2815614248 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 19:45:26 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2894 LenP2D= 11280. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 262 262 262 262. Leave Link 302 at Mon Feb 11 19:45:31 2008, MaxMem= 222822400 cpu: 2.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 19:45:33 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 9937.80723247517 Leave Link 401 at Mon Feb 11 19:45:48 2008, MaxMem= 222822400 cpu: 13.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1475.67252841585 DIIS: error= 1.11D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1475.67252841585 IErMin= 1 ErrMin= 1.11D-01 ErrMax= 1.11D-01 EMaxC= 1.00D-01 BMatC= 3.79D+00 BMatP= 3.79D+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 Recover alternate guess density for next cycle. RMSDP=8.56D-02 MaxDP=6.94D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.53D-02 CP: 7.90D-01 E= -1374.91281178486 Delta-E= 100.759716630991 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.46D+00 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1475.67252841585 IErMin= 1 ErrMin= 1.11D-01 ErrMax= 1.46D+00 EMaxC= 1.00D+00 BMatC= 2.15D+02 BMatP= 3.79D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D+00 0.414D-02 Coeff: 0.996D+00 0.414D-02 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=2.18D-02 MaxDP=7.39D-01 DE= 1.01D+02 OVMax= 9.71D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-02 CP: 5.98D-01 4.94D-02 E= -1487.40384309739 Delta-E= -112.491031312523 Rises=F Damp=F DIIS: error= 7.27D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1487.40384309739 IErMin= 3 ErrMin= 7.27D-02 ErrMax= 7.27D-02 EMaxC= 1.00D+00 BMatC= 1.50D+00 BMatP= 3.79D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D+00 0.253D-02 0.696D+00 Coeff: 0.302D+00 0.253D-02 0.696D+00 Gap= 0.384 Goal= None Shift= 0.000 RMSDP=1.11D-02 MaxDP=4.53D-01 DE=-1.12D+02 OVMax= 8.28D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.07D-02 CP: 6.08D-01 4.94D-02 8.27D-01 E= -1485.67574988785 Delta-E= 1.728093209535 Rises=F Damp=F DIIS: error= 9.08D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1487.40384309739 IErMin= 3 ErrMin= 7.27D-02 ErrMax= 9.08D-02 EMaxC= 1.00D+00 BMatC= 2.81D+00 BMatP= 1.50D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-01 0.266D-02 0.562D+00 0.373D+00 Coeff: 0.628D-01 0.266D-02 0.562D+00 0.373D+00 Gap= -0.183 Goal= None Shift= 0.000 RMSDP=8.98D-03 MaxDP=4.16D-01 DE= 1.73D+00 OVMax= 7.40D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.32D-03 CP: 5.94D-01 5.06D-02 9.36D-01 2.82D-01 E= -1488.67534058082 Delta-E= -2.999590692968 Rises=F Damp=F DIIS: error= 2.68D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.67534058082 IErMin= 5 ErrMin= 2.68D-02 ErrMax= 2.68D-02 EMaxC= 1.00D+00 BMatC= 1.60D-01 BMatP= 1.50D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-02 0.271D-03 0.199D+00 0.160D+00 0.641D+00 Coeff: -0.155D-02 0.271D-03 0.199D+00 0.160D+00 0.641D+00 Gap= 0.197 Goal= None Shift= 0.000 RMSDP=3.35D-03 MaxDP=2.75D-01 DE=-3.00D+00 OVMax= 2.37D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.81D-03 CP: 5.91D-01 5.09D-02 9.32D-01 3.59D-01 6.25D-01 E= -1488.74946107545 Delta-E= -0.074120494635 Rises=F Damp=F DIIS: error= 2.63D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.74946107545 IErMin= 6 ErrMin= 2.63D-02 ErrMax= 2.63D-02 EMaxC= 1.00D+00 BMatC= 1.03D-01 BMatP= 1.60D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02-0.315D-03 0.265D-01 0.988D-02 0.432D+00 0.533D+00 Coeff: -0.172D-02-0.315D-03 0.265D-01 0.988D-02 0.432D+00 0.533D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.74D-03 MaxDP=1.08D-01 DE=-7.41D-02 OVMax= 1.59D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 8.50D-04 CP: 5.89D-01 5.10D-02 9.35D-01 3.18D-01 7.76D-01 CP: 5.40D-01 E= -1488.86046096285 Delta-E= -0.110999887394 Rises=F Damp=F DIIS: error= 5.65D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.86046096285 IErMin= 7 ErrMin= 5.65D-03 ErrMax= 5.65D-03 EMaxC= 1.00D+00 BMatC= 1.11D-02 BMatP= 1.03D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-03-0.198D-04 0.367D-02-0.658D-02 0.200D+00 0.318D+00 Coeff-Com: 0.486D+00 Coeff: -0.954D-03-0.198D-04 0.367D-02-0.658D-02 0.200D+00 0.318D+00 Coeff: 0.486D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.73D-04 MaxDP=1.88D-02 DE=-1.11D-01 OVMax= 2.53D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 2.15D-04 CP: 5.90D-01 5.10D-02 9.34D-01 3.25D-01 7.83D-01 CP: 6.00D-01 5.57D-01 E= -1488.87214514982 Delta-E= -0.011684186970 Rises=F Damp=F DIIS: error= 7.94D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87214514982 IErMin= 8 ErrMin= 7.94D-04 ErrMax= 7.94D-04 EMaxC= 1.00D+00 BMatC= 3.64D-04 BMatP= 1.11D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-03 0.760D-04 0.290D-02-0.382D-02 0.388D-01 0.650D-01 Coeff-Com: 0.175D+00 0.723D+00 Coeff: -0.322D-03 0.760D-04 0.290D-02-0.382D-02 0.388D-01 0.650D-01 Coeff: 0.175D+00 0.723D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=3.11D-03 DE=-1.17D-02 OVMax= 6.51D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 8.98D-05 CP: 5.90D-01 5.10D-02 9.35D-01 3.23D-01 7.83D-01 CP: 5.96D-01 5.63D-01 7.83D-01 E= -1488.87243606498 Delta-E= -0.000290915163 Rises=F Damp=F DIIS: error= 4.47D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87243606498 IErMin= 9 ErrMin= 4.47D-04 ErrMax= 4.47D-04 EMaxC= 1.00D+00 BMatC= 9.29D-05 BMatP= 3.64D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-04 0.588D-05 0.205D-02-0.112D-02 0.213D-02 0.134D-02 Coeff-Com: 0.429D-01 0.400D+00 0.553D+00 Coeff: -0.643D-04 0.588D-05 0.205D-02-0.112D-02 0.213D-02 0.134D-02 Coeff: 0.429D-01 0.400D+00 0.553D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.79D-05 MaxDP=2.30D-03 DE=-2.91D-04 OVMax= 3.54D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.76D-05 CP: 5.90D-01 5.10D-02 9.35D-01 3.22D-01 7.84D-01 CP: 5.91D-01 5.73D-01 8.51D-01 6.38D-01 E= -1488.87252163653 Delta-E= -0.000085571550 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.87252163653 IErMin=10 ErrMin= 2.02D-04 ErrMax= 2.02D-04 EMaxC= 1.00D+00 BMatC= 1.09D-05 BMatP= 9.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-04-0.968D-05 0.102D-02-0.356D-03-0.142D-02-0.412D-02 Coeff-Com: 0.998D-02 0.171D+00 0.313D+00 0.511D+00 Coeff: -0.313D-04-0.968D-05 0.102D-02-0.356D-03-0.142D-02-0.412D-02 Coeff: 0.998D-02 0.171D+00 0.313D+00 0.511D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=8.99D-04 DE=-8.56D-05 OVMax= 1.38D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 5.90D-01 5.10D-02 9.35D-01 3.22D-01 7.83D-01 CP: 5.92D-01 5.75D-01 8.53D-01 6.99D-01 6.20D-01 E= -1488.87253176457 Delta-E= -0.000010128040 Rises=F Damp=F DIIS: error= 8.59D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1488.87253176457 IErMin=11 ErrMin= 8.59D-05 ErrMax= 8.59D-05 EMaxC= 1.00D+00 BMatC= 1.27D-06 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-04-0.208D-05 0.363D-03-0.984D-04-0.108D-02-0.237D-02 Coeff-Com: -0.183D-03 0.480D-01 0.104D+00 0.292D+00 0.559D+00 Coeff: -0.150D-04-0.208D-05 0.363D-03-0.984D-04-0.108D-02-0.237D-02 Coeff: -0.183D-03 0.480D-01 0.104D+00 0.292D+00 0.559D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.80D-06 MaxDP=2.11D-04 DE=-1.01D-05 OVMax= 4.79D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.71D-06 CP: 5.90D-01 5.10D-02 9.35D-01 3.22D-01 7.83D-01 CP: 5.92D-01 5.74D-01 8.58D-01 6.87D-01 6.93D-01 CP: 6.54D-01 E= -1488.87253297281 Delta-E= -0.000001208236 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.87253297281 IErMin=12 ErrMin= 2.77D-05 ErrMax= 2.77D-05 EMaxC= 1.00D+00 BMatC= 1.75D-07 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-05 0.922D-06 0.113D-03-0.263D-04-0.519D-03-0.945D-03 Coeff-Com: -0.151D-02 0.944D-02 0.267D-01 0.117D+00 0.335D+00 0.514D+00 Coeff: -0.578D-05 0.922D-06 0.113D-03-0.263D-04-0.519D-03-0.945D-03 Coeff: -0.151D-02 0.944D-02 0.267D-01 0.117D+00 0.335D+00 0.514D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=8.20D-05 DE=-1.21D-06 OVMax= 1.37D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 5.90D-01 5.10D-02 9.35D-01 3.22D-01 7.83D-01 CP: 5.92D-01 5.74D-01 8.59D-01 6.89D-01 6.96D-01 CP: 7.28D-01 6.75D-01 E= -1488.87253314944 Delta-E= -0.000000176631 Rises=F Damp=F DIIS: error= 5.03D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1488.87253314944 IErMin=13 ErrMin= 5.03D-06 ErrMax= 5.03D-06 EMaxC= 1.00D+00 BMatC= 1.25D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-06 0.342D-06 0.119D-04 0.577D-06-0.141D-03-0.154D-03 Coeff-Com: -0.830D-03-0.998D-03 0.110D-02 0.231D-01 0.982D-01 0.250D+00 Coeff-Com: 0.629D+00 Coeff: -0.221D-06 0.342D-06 0.119D-04 0.577D-06-0.141D-03-0.154D-03 Coeff: -0.830D-03-0.998D-03 0.110D-02 0.231D-01 0.982D-01 0.250D+00 Coeff: 0.629D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.33D-07 MaxDP=2.36D-05 DE=-1.77D-07 OVMax= 3.54D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.36D-07 CP: 5.90D-01 5.10D-02 9.35D-01 3.22D-01 7.83D-01 CP: 5.92D-01 5.74D-01 8.59D-01 6.91D-01 7.01D-01 CP: 7.31D-01 7.46D-01 7.19D-01 E= -1488.87253316242 Delta-E= -0.000000012984 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1488.87253316242 IErMin=14 ErrMin= 2.51D-06 ErrMax= 2.51D-06 EMaxC= 1.00D+00 BMatC= 1.65D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-06-0.208D-07-0.543D-05 0.223D-05-0.457D-04 0.226D-05 Coeff-Com: -0.368D-03-0.137D-02-0.162D-02 0.282D-02 0.270D-01 0.873D-01 Coeff-Com: 0.328D+00 0.559D+00 Coeff: 0.232D-06-0.208D-07-0.543D-05 0.223D-05-0.457D-04 0.226D-05 Coeff: -0.368D-03-0.137D-02-0.162D-02 0.282D-02 0.270D-01 0.873D-01 Coeff: 0.328D+00 0.559D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=9.47D-06 DE=-1.30D-08 OVMax= 1.55D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 5.90D-01 5.10D-02 9.35D-01 3.22D-01 7.83D-01 CP: 5.92D-01 5.74D-01 8.59D-01 6.91D-01 7.01D-01 CP: 7.34D-01 7.41D-01 7.90D-01 7.62D-01 E= -1488.87253316413 Delta-E= -0.000000001711 Rises=F Damp=F DIIS: error= 7.97D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1488.87253316413 IErMin=15 ErrMin= 7.97D-07 ErrMax= 7.97D-07 EMaxC= 1.00D+00 BMatC= 2.06D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-06-0.204D-07-0.500D-05 0.146D-05-0.141D-04 0.186D-04 Coeff-Com: -0.978D-04-0.441D-03-0.730D-03-0.996D-03 0.345D-02 0.132D-01 Coeff-Com: 0.873D-01 0.282D+00 0.616D+00 Coeff: 0.183D-06-0.204D-07-0.500D-05 0.146D-05-0.141D-04 0.186D-04 Coeff: -0.978D-04-0.441D-03-0.730D-03-0.996D-03 0.345D-02 0.132D-01 Coeff: 0.873D-01 0.282D+00 0.616D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.74D-08 MaxDP=2.38D-06 DE=-1.71D-09 OVMax= 5.88D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 5.07D-08 CP: 5.90D-01 5.10D-02 9.35D-01 3.22D-01 7.83D-01 CP: 5.92D-01 5.74D-01 8.59D-01 6.91D-01 7.01D-01 CP: 7.35D-01 7.45D-01 7.99D-01 8.33D-01 7.33D-01 E= -1488.87253316417 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1488.87253316417 IErMin=16 ErrMin= 3.90D-07 ErrMax= 3.90D-07 EMaxC= 1.00D+00 BMatC= 3.66D-11 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-07-0.270D-08-0.214D-05 0.498D-06-0.423D-05 0.955D-05 Coeff-Com: -0.395D-06 0.564D-04-0.163D-04-0.687D-03-0.946D-03-0.438D-02 Coeff-Com: 0.319D-02 0.865D-01 0.367D+00 0.549D+00 Coeff: 0.995D-07-0.270D-08-0.214D-05 0.498D-06-0.423D-05 0.955D-05 Coeff: -0.395D-06 0.564D-04-0.163D-04-0.687D-03-0.946D-03-0.438D-02 Coeff: 0.319D-02 0.865D-01 0.367D+00 0.549D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=9.69D-07 DE=-4.18D-11 OVMax= 2.03D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 5.90D-01 5.10D-02 9.35D-01 3.22D-01 7.83D-01 CP: 5.92D-01 5.74D-01 8.59D-01 6.91D-01 7.01D-01 CP: 7.35D-01 7.45D-01 8.01D-01 8.46D-01 8.19D-01 CP: 7.72D-01 E= -1488.87253316421 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 8.69D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1488.87253316421 IErMin=17 ErrMin= 8.69D-08 ErrMax= 8.69D-08 EMaxC= 1.00D+00 BMatC= 2.42D-12 BMatP= 3.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-07-0.167D-09-0.398D-06 0.791D-07-0.677D-06 0.114D-05 Coeff-Com: 0.124D-04 0.802D-04 0.748D-04-0.172D-03-0.618D-03-0.355D-02 Coeff-Com: -0.125D-01-0.770D-02 0.678D-01 0.244D+00 0.713D+00 Coeff: 0.186D-07-0.167D-09-0.398D-06 0.791D-07-0.677D-06 0.114D-05 Coeff: 0.124D-04 0.802D-04 0.748D-04-0.172D-03-0.618D-03-0.355D-02 Coeff: -0.125D-01-0.770D-02 0.678D-01 0.244D+00 0.713D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=6.78D-07 DE=-3.32D-11 OVMax= 6.67D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 6.22D-09 CP: 5.90D-01 5.10D-02 9.35D-01 3.22D-01 7.83D-01 CP: 5.92D-01 5.74D-01 8.59D-01 6.91D-01 7.01D-01 CP: 7.36D-01 7.45D-01 8.02D-01 8.53D-01 8.41D-01 CP: 8.26D-01 7.80D-01 E= -1488.87253316399 Delta-E= 0.000000000216 Rises=F Damp=F DIIS: error= 4.41D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1488.87253316421 IErMin=18 ErrMin= 4.41D-08 ErrMax= 4.41D-08 EMaxC= 1.00D+00 BMatC= 3.89D-13 BMatP= 2.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.610D-08 0.189D-09-0.640D-07 0.379D-08-0.186D-06-0.938D-07 Coeff-Com: 0.600D-05 0.347D-04 0.342D-04-0.483D-04-0.201D-03-0.136D-02 Coeff-Com: -0.613D-02-0.963D-02 0.873D-02 0.874D-01 0.396D+00 0.526D+00 Coeff: 0.610D-08 0.189D-09-0.640D-07 0.379D-08-0.186D-06-0.938D-07 Coeff: 0.600D-05 0.347D-04 0.342D-04-0.483D-04-0.201D-03-0.136D-02 Coeff: -0.613D-02-0.963D-02 0.873D-02 0.874D-01 0.396D+00 0.526D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.14D-09 MaxDP=1.10D-07 DE= 2.16D-10 OVMax= 2.37D-07 SCF Done: E(RB+HF-LYP) = -1488.87253316 A.U. after 18 cycles Convg = 0.3140D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378891664071D+03 PE=-5.983801148574D+03 EE= 1.857755389914D+03 Leave Link 502 at Mon Feb 11 19:56:05 2008, MaxMem= 222822400 cpu: 615.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2894 LenP2D= 11280. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 19:56:10 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 19:56:12 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 19:58:24 2008, MaxMem= 222822400 cpu: 130.0 (Enter D:\g03w\l716.exe) Dipole = 1.60992463D-01-2.24773815D-01 8.73939724D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211060 0.000358717 0.000001123 2 6 -0.000233208 -0.000477411 0.000005146 3 8 -0.000404416 0.000011167 -0.000060770 4 8 -0.000013183 0.000290485 -0.000012392 5 6 0.000449746 -0.000276789 0.000002245 6 6 0.000397033 0.000340597 0.000089165 7 16 0.000298114 -0.000215949 0.000009419 8 16 0.000211535 0.000091061 0.000031984 9 80 -0.000430643 -0.000266492 -0.000087406 10 6 0.000116988 0.000025092 -0.000010647 11 6 0.000184800 -0.000106915 0.000051630 12 6 -0.000058684 0.000098213 -0.000003250 13 6 -0.000051354 -0.000110148 0.000027843 14 6 -0.000087124 0.000045411 -0.000021279 15 6 -0.000002515 0.000110450 0.000032528 16 1 -0.000096214 -0.000147614 -0.000081164 17 1 -0.000093648 -0.000152270 0.000077314 18 1 -0.000000362 0.000094177 -0.000053037 19 1 -0.000011449 0.000096476 0.000050635 20 1 -0.000146483 0.000104103 0.000024168 21 1 -0.000147749 0.000098213 -0.000025688 22 1 -0.000133647 0.000013912 0.000000691 23 1 -0.000003288 -0.000018784 -0.000021412 24 1 0.000017788 0.000006764 -0.000004159 25 1 0.000015137 0.000023084 -0.000015383 26 1 0.000017651 -0.000007369 -0.000006629 27 1 -0.000005885 -0.000028183 -0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477411 RMS 0.000158010 Leave Link 716 at Mon Feb 11 19:58:26 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000972268 RMS 0.000150250 Search for a local minimum. Step number 10 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 8 9 10 Trust test= 1.02D+00 RLast= 1.74D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00250 0.00473 0.00478 0.00480 Eigenvalues --- 0.00482 0.00484 0.00531 0.00596 0.00626 Eigenvalues --- 0.00629 0.00721 0.04848 0.05206 0.05273 Eigenvalues --- 0.05702 0.09471 0.09624 0.10043 0.10386 Eigenvalues --- 0.10691 0.11247 0.13354 0.13374 0.13843 Eigenvalues --- 0.15531 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16028 0.17155 0.19111 Eigenvalues --- 0.20086 0.21529 0.21931 0.21996 0.22001 Eigenvalues --- 0.22223 0.22693 0.23500 0.24523 0.24887 Eigenvalues --- 0.24999 0.25040 0.25181 0.25554 0.27898 Eigenvalues --- 0.27914 0.27926 0.28024 0.28054 0.28093 Eigenvalues --- 0.28597 0.28851 0.29098 0.29217 0.29224 Eigenvalues --- 0.29590 0.29744 0.29800 0.30199 0.30234 Eigenvalues --- 0.31216 0.32073 0.40980 0.42221 0.55794 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01946050D-05. Quartic linear search produced a step of 0.03376. Iteration 1 RMS(Cart)= 0.03707091 RMS(Int)= 0.00032714 Iteration 2 RMS(Cart)= 0.00087839 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87597 -0.00018 0.00008 0.00053 0.00061 2.87657 R2 2.72663 -0.00016 0.00005 -0.00082 -0.00077 2.72586 R3 2.06651 -0.00001 -0.00001 0.00021 0.00020 2.06671 R4 2.06652 -0.00001 -0.00001 0.00020 0.00019 2.06671 R5 2.66286 0.00017 0.00000 0.00025 0.00025 2.66311 R6 2.08352 -0.00001 0.00000 0.00038 0.00039 2.08390 R7 2.08352 -0.00002 0.00000 0.00038 0.00038 2.08390 R8 2.51295 -0.00061 0.00009 0.00018 0.00026 2.51321 R9 2.66854 0.00004 0.00013 0.00143 0.00155 2.67009 R10 2.08224 -0.00011 -0.00001 -0.00015 -0.00016 2.08208 R11 2.08224 -0.00010 -0.00001 -0.00014 -0.00016 2.08208 R12 2.06524 -0.00007 -0.00001 -0.00008 -0.00009 2.06515 R13 3.17527 -0.00032 0.00001 -0.00185 -0.00183 3.17343 R14 3.31635 0.00014 0.00005 0.00080 0.00085 3.31720 R15 4.67004 0.00015 0.00012 0.00018 0.00031 4.67035 R16 3.99473 -0.00011 -0.00003 -0.00096 -0.00100 3.99373 R17 2.65016 0.00005 -0.00002 0.00006 0.00004 2.65020 R18 2.64124 0.00007 -0.00004 0.00008 0.00004 2.64128 R19 2.05366 -0.00001 0.00000 0.00004 0.00003 2.05369 R20 2.65099 0.00002 -0.00002 0.00001 -0.00001 2.65098 R21 2.64126 0.00005 -0.00004 -0.00009 -0.00013 2.64112 R22 2.05334 -0.00001 0.00000 0.00004 0.00004 2.05338 R23 2.63793 0.00008 -0.00002 0.00030 0.00028 2.63820 R24 2.05455 -0.00003 -0.00001 -0.00002 -0.00003 2.05452 R25 2.63785 0.00006 -0.00003 0.00012 0.00008 2.63793 R26 2.05388 -0.00002 -0.00001 0.00002 0.00002 2.05390 R27 2.05442 -0.00003 -0.00001 -0.00001 -0.00002 2.05440 A1 1.84948 -0.00004 0.00000 -0.00021 -0.00021 1.84926 A2 1.94558 0.00006 0.00003 0.00079 0.00083 1.94641 A3 1.94558 0.00006 0.00003 0.00079 0.00082 1.94639 A4 1.91469 -0.00007 -0.00004 -0.00076 -0.00080 1.91390 A5 1.91462 -0.00007 -0.00005 -0.00078 -0.00083 1.91379 A6 1.89360 0.00007 0.00002 0.00010 0.00012 1.89372 A7 1.85970 -0.00013 -0.00002 -0.00048 -0.00049 1.85921 A8 1.91969 0.00001 0.00004 0.00043 0.00048 1.92016 A9 1.91973 0.00000 0.00005 0.00040 0.00045 1.92018 A10 1.94476 0.00002 -0.00004 -0.00011 -0.00015 1.94461 A11 1.94472 0.00003 -0.00004 -0.00007 -0.00011 1.94461 A12 1.87575 0.00006 0.00001 -0.00015 -0.00014 1.87561 A13 2.10046 -0.00044 0.00019 0.00078 0.00097 2.10143 A14 1.97004 -0.00018 -0.00002 -0.00040 -0.00042 1.96963 A15 1.94921 -0.00014 -0.00002 -0.00060 -0.00062 1.94858 A16 1.94921 -0.00015 -0.00002 -0.00060 -0.00063 1.94859 A17 1.86947 -0.00011 0.00000 -0.00033 -0.00033 1.86913 A18 1.89035 0.00018 0.00002 0.00069 0.00071 1.89107 A19 1.90237 0.00012 0.00001 0.00044 0.00045 1.90282 A20 1.90236 0.00012 0.00001 0.00045 0.00045 1.90282 A21 2.16784 -0.00024 0.00010 0.00080 0.00089 2.16873 A22 1.92493 -0.00013 -0.00008 -0.00161 -0.00169 1.92324 A23 2.19041 0.00037 -0.00002 0.00082 0.00079 2.19121 A24 1.62546 0.00051 0.00012 0.00241 0.00254 1.62800 A25 3.05612 0.00097 0.00014 0.00845 0.00859 3.06471 A26 2.09979 0.00003 0.00001 0.00003 0.00003 2.09982 A27 2.10262 -0.00003 -0.00001 -0.00018 -0.00019 2.10243 A28 2.08078 0.00000 0.00000 0.00015 0.00015 2.08094 A29 2.08809 -0.00025 -0.00002 -0.00123 -0.00126 2.08683 A30 2.11429 0.00028 0.00004 0.00124 0.00127 2.11556 A31 2.08081 -0.00003 -0.00001 -0.00001 -0.00002 2.08079 A32 2.09936 0.00004 0.00001 0.00011 0.00012 2.09948 A33 2.10660 -0.00004 -0.00001 -0.00017 -0.00017 2.10643 A34 2.07723 0.00000 0.00000 0.00005 0.00005 2.07728 A35 2.09789 -0.00001 0.00000 -0.00010 -0.00011 2.09778 A36 2.08841 0.00002 0.00001 0.00016 0.00016 2.08857 A37 2.09688 -0.00001 0.00000 -0.00005 -0.00006 2.09683 A38 2.09086 -0.00001 0.00000 0.00003 0.00004 2.09089 A39 2.09596 0.00001 0.00000 0.00004 0.00004 2.09600 A40 2.09637 0.00000 0.00000 -0.00007 -0.00008 2.09629 A41 2.09767 -0.00001 0.00000 -0.00006 -0.00006 2.09761 A42 2.08836 0.00001 0.00001 0.00009 0.00009 2.08845 A43 2.09715 0.00000 0.00000 -0.00003 -0.00003 2.09713 D1 -3.14145 0.00000 0.00002 -0.00017 -0.00015 3.14158 D2 1.03150 0.00004 0.00005 0.00001 0.00006 1.03156 D3 -1.03123 -0.00004 -0.00002 -0.00032 -0.00033 -1.03157 D4 1.05954 0.00008 0.00005 0.00043 0.00048 1.06002 D5 -1.05070 0.00013 0.00008 0.00061 0.00069 -1.05001 D6 -3.11343 0.00004 0.00001 0.00029 0.00030 -3.11313 D7 -1.05934 -0.00009 -0.00002 -0.00081 -0.00083 -1.06017 D8 3.11360 -0.00004 0.00001 -0.00063 -0.00062 3.11299 D9 1.05087 -0.00013 -0.00006 -0.00095 -0.00101 1.04986 D10 3.14081 0.00001 -0.00008 0.00032 0.00024 3.14105 D11 -1.03999 0.00000 -0.00006 0.00073 0.00067 -1.03931 D12 1.03846 0.00000 -0.00009 -0.00007 -0.00016 1.03829 D13 3.14143 0.00000 -0.00001 -0.00002 -0.00003 3.14140 D14 -1.04764 -0.00006 0.00001 0.00014 0.00015 -1.04749 D15 1.04729 0.00006 -0.00004 -0.00017 -0.00020 1.04709 D16 -0.00044 0.00003 -0.00004 -0.00386 -0.00391 -0.00435 D17 -3.14140 -0.00006 0.00005 -0.00041 -0.00036 3.14142 D18 1.05910 0.00001 -0.00006 0.00066 0.00060 1.05970 D19 -1.06074 -0.00001 -0.00006 0.00063 0.00056 -1.06017 D20 3.14077 0.00000 -0.00006 0.00064 0.00058 3.14135 D21 3.13554 0.00015 -0.00028 0.03706 0.03677 -3.11087 D22 -0.00541 0.00005 -0.00019 0.04057 0.04037 0.03496 D23 3.13999 0.00003 -0.00007 0.01004 0.00997 -3.13323 D24 3.14091 0.00002 -0.00004 0.00459 0.00455 -3.13773 D25 -0.00023 0.00000 -0.00001 0.00282 0.00281 0.00258 D26 -3.14147 -0.00001 0.00001 -0.00072 -0.00071 3.14101 D27 -0.00032 0.00001 -0.00002 0.00101 0.00100 0.00067 D28 -0.00006 0.00000 0.00000 0.00022 0.00022 0.00016 D29 3.14109 0.00001 -0.00003 0.00195 0.00193 -3.14017 D30 0.00048 -0.00001 0.00002 -0.00202 -0.00200 -0.00152 D31 -3.14154 0.00000 0.00001 0.00041 0.00042 -3.14113 D32 -3.14094 -0.00002 0.00003 -0.00295 -0.00292 3.13933 D33 0.00023 0.00000 0.00001 -0.00051 -0.00050 -0.00027 D34 3.14124 0.00001 -0.00002 0.00175 0.00173 -3.14022 D35 -0.00017 0.00000 -0.00002 0.00047 0.00045 0.00028 D36 0.00010 0.00000 0.00001 -0.00001 -0.00001 0.00009 D37 -3.14131 -0.00001 0.00001 -0.00129 -0.00128 3.14059 D38 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D39 -3.14113 -0.00001 0.00002 -0.00204 -0.00202 3.14003 D40 3.14139 0.00001 -0.00001 0.00127 0.00126 -3.14053 D41 0.00028 0.00000 0.00002 -0.00078 -0.00077 -0.00048 D42 0.00018 0.00000 0.00001 -0.00101 -0.00100 -0.00082 D43 -3.14138 -0.00001 0.00001 -0.00119 -0.00118 3.14062 D44 3.14128 0.00001 -0.00002 0.00106 0.00104 -3.14087 D45 -0.00027 0.00001 -0.00001 0.00087 0.00086 0.00058 D46 -0.00040 0.00001 -0.00002 0.00201 0.00199 0.00159 D47 -3.14156 0.00000 0.00000 -0.00044 -0.00044 3.14119 D48 3.14115 0.00001 -0.00002 0.00219 0.00217 -3.13986 D49 -0.00001 0.00000 0.00000 -0.00025 -0.00025 -0.00026 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.216228 0.001800 NO RMS Displacement 0.037334 0.001200 NO Predicted change in Energy=-1.026609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 19:58:28 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.271074 0.766212 0.028735 2 6 0 5.644374 0.110476 -0.005941 3 8 0 3.315474 -0.314291 0.022163 4 8 0 6.588422 1.156777 0.000116 5 6 0 7.922507 0.692292 -0.029874 6 6 0 2.010553 -0.058903 0.048393 7 16 0 1.350074 1.484317 0.096464 8 16 0 1.099085 -1.559019 0.032296 9 80 0 -1.082842 -0.398440 0.015384 10 6 0 -3.165031 1.842563 -0.008680 11 6 0 -3.019378 0.447754 0.000895 12 6 0 -4.165933 -0.360553 -0.000875 13 6 0 -5.437421 0.219566 -0.012172 14 6 0 -5.575287 1.608787 -0.021761 15 6 0 -4.438391 2.418781 -0.019039 16 1 0 4.109594 1.405497 -0.843800 17 1 0 4.137436 1.369936 0.930810 18 1 0 5.741601 -0.514401 -0.909347 19 1 0 5.769548 -0.549910 0.868294 20 1 0 8.127501 0.103429 -0.938254 21 1 0 8.155457 0.068395 0.847866 22 1 0 8.569503 1.572986 -0.022726 23 1 0 -2.290554 2.487818 -0.008841 24 1 0 -4.080816 -1.443796 0.005461 25 1 0 -6.319112 -0.416536 -0.014917 26 1 0 -6.564870 2.058153 -0.031450 27 1 0 -4.539000 3.501229 -0.026845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522217 0.000000 3 O 1.442464 2.367486 0.000000 4 O 2.350204 1.409258 3.588413 0.000000 5 C 3.652651 2.351376 4.716001 1.412950 0.000000 6 C 2.406482 3.638172 1.329936 4.736780 5.960001 7 S 3.008738 4.509871 2.665203 5.249462 6.621188 8 S 3.932967 4.842348 2.542014 6.124492 7.185496 9 Hg 5.479143 6.746472 4.399126 7.827338 9.071276 10 C 7.513694 8.978071 6.830075 9.777537 11.147066 11 C 7.297458 8.670317 6.380558 9.633926 10.944660 12 C 8.511966 9.821609 7.481585 10.860867 12.134236 13 C 9.723959 11.082334 8.769228 12.062314 13.368300 14 C 9.882475 11.319274 9.096471 12.172124 13.528875 15 C 8.864990 10.343626 8.221545 11.098812 12.480893 16 H 1.093653 2.175922 2.082832 2.630331 3.963514 17 H 1.093655 2.175915 2.082758 2.630391 3.963443 18 H 2.163889 1.102754 2.606501 2.082562 2.643091 19 H 2.163899 1.102754 2.606517 2.082562 2.642915 20 H 4.030679 2.652390 4.924682 2.087785 1.101788 21 H 4.030677 2.652602 4.924802 2.087787 1.101789 22 H 4.373788 3.270412 5.582889 2.024460 1.092830 23 H 6.783826 8.283408 6.267402 8.978193 10.369714 24 H 8.639371 9.848614 7.482056 10.981604 12.191959 25 H 10.656117 11.975092 9.635200 13.003075 14.284727 26 H 10.912856 12.363646 10.161327 13.184179 14.551621 27 H 9.225010 10.733067 8.732316 11.371749 12.774164 6 7 8 9 10 6 C 0.000000 7 S 1.679307 0.000000 8 S 1.755387 3.054343 0.000000 9 Hg 3.112149 3.077407 2.471444 0.000000 10 C 5.514119 4.530516 5.454826 3.059116 0.000000 11 C 5.055608 4.491738 4.581469 2.113392 1.402427 12 C 6.184044 5.817160 5.399799 3.083366 2.419832 13 C 7.453425 6.905178 6.774308 4.398301 2.792470 14 C 7.767309 6.927488 7.388177 4.920610 2.421602 15 C 6.908861 5.864546 6.818297 4.381510 1.397705 16 H 2.710433 2.916378 4.314982 5.563612 7.335436 17 H 2.709958 2.911804 4.314822 5.587169 7.377807 18 H 3.878848 4.928695 4.850863 6.887786 9.257137 19 H 3.878578 4.926007 4.850817 6.906927 9.290841 20 H 6.198134 6.993640 7.287272 9.273172 11.463419 21 H 6.198000 6.991615 7.287388 9.287472 11.490640 22 H 6.759286 7.220957 8.100595 9.851687 11.737639 23 H 4.998859 3.777866 5.279037 3.128841 1.086768 24 H 6.246963 6.170631 5.181251 3.175014 3.411600 25 H 8.337580 7.902029 7.505807 5.236389 3.879664 26 H 8.833244 7.936750 8.474916 6.007469 3.406744 27 H 7.454988 6.226100 7.576121 5.210972 2.153901 11 12 13 14 15 11 C 0.000000 12 C 1.402836 0.000000 13 C 2.428821 1.397622 0.000000 14 C 2.807344 2.421779 1.396078 0.000000 15 C 2.428774 2.792715 2.415503 1.395933 0.000000 16 H 7.242446 8.503752 9.656269 9.721831 8.647256 17 H 7.275654 8.532793 9.689708 9.762245 8.691783 18 H 8.860533 9.950287 11.238957 11.548493 10.631484 19 H 8.887797 9.975224 11.267807 11.582635 10.667826 20 H 11.191670 12.337847 13.596993 13.815660 12.810443 21 H 11.213305 12.358034 13.620898 13.844219 12.840594 22 H 11.643405 12.881397 14.072164 14.144836 13.035364 23 H 2.166366 3.410326 3.879143 3.400343 2.148971 24 H 2.169016 1.086600 2.146500 3.398889 3.879170 25 H 3.411083 2.153953 1.087203 2.157604 3.402374 26 H 3.894220 3.406754 2.156830 1.086876 2.156877 27 H 3.410825 3.879847 3.402453 2.157604 1.087142 16 17 18 19 20 16 H 0.000000 17 H 1.775185 0.000000 18 H 2.520665 3.083869 0.000000 19 H 3.083882 2.520616 1.778215 0.000000 20 H 4.224675 4.584546 2.464765 3.041448 0.000000 21 H 4.584603 4.224380 3.042063 2.464808 1.786682 22 H 4.537952 4.538026 3.624957 3.624962 1.786940 23 H 6.544499 6.591787 8.622050 8.658083 10.727767 24 H 8.713353 8.735732 9.908608 9.928402 12.342102 25 H 10.619075 10.650130 12.094229 12.121615 14.485425 26 H 10.725207 10.767495 12.603094 12.639201 14.849546 27 H 8.936312 8.985546 11.072255 11.112117 13.145948 21 22 23 24 25 21 H 0.000000 22 H 1.786941 0.000000 23 H 10.756705 10.898530 0.000000 24 H 12.358104 13.005089 4.320050 0.000000 25 H 14.508367 15.020956 4.966346 2.462854 0.000000 26 H 14.880201 15.142151 4.295917 4.293662 2.486917 27 H 13.179480 13.249566 2.466340 4.966311 4.303234 26 27 26 H 0.000000 27 H 2.487296 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.180562 0.658835 -0.008743 2 6 0 -5.559997 0.016248 0.028485 3 8 0 -3.235278 -0.430702 -0.001714 4 8 0 -6.494053 1.071474 0.022006 5 6 0 -7.832461 0.619749 0.054224 6 6 0 -1.928018 -0.187782 -0.029834 7 16 0 -1.252944 1.349013 -0.080916 8 16 0 -1.030845 -1.696479 -0.012619 9 80 0 1.162043 -0.556692 0.000067 10 6 0 3.265487 1.664428 0.018452 11 6 0 3.106558 0.271055 0.011072 12 6 0 4.245372 -0.548122 0.012682 13 6 0 5.522335 0.019887 0.021656 14 6 0 5.673423 1.407745 0.029066 15 6 0 4.544283 2.228516 0.026491 16 1 0 -4.011979 1.297811 0.862674 17 1 0 -4.042248 1.259959 -0.911849 18 1 0 -5.662100 -0.606374 0.932909 19 1 0 -5.692478 -0.644177 -0.844644 20 1 0 -8.041978 0.034174 0.963697 21 1 0 -8.072370 -0.003167 -0.822337 22 1 0 -8.471057 1.506549 0.046550 23 1 0 2.397189 2.317975 0.018694 24 1 0 4.149945 -1.630514 0.008018 25 1 0 6.397936 -0.624571 0.024298 26 1 0 6.667248 1.847688 0.036951 27 1 0 4.655194 3.309968 0.032608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2715386 0.1136531 0.1045489 Leave Link 202 at Mon Feb 11 19:58:30 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1258.1788199152 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 19:58:32 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2895 LenP2D= 11280. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 262 262 262 262. Leave Link 302 at Mon Feb 11 19:58:37 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 19:58:39 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 9938.10140589855 Leave Link 401 at Mon Feb 11 19:58:54 2008, MaxMem= 222822400 cpu: 13.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1475.65521331608 DIIS: error= 1.10D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1475.65521331608 IErMin= 1 ErrMin= 1.10D-01 ErrMax= 1.10D-01 EMaxC= 1.00D-01 BMatC= 3.79D+00 BMatP= 3.79D+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 Recover alternate guess density for next cycle. RMSDP=8.56D-02 MaxDP=6.94D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.53D-02 CP: 7.89D-01 E= -1374.88198207664 Delta-E= 100.773231239448 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.46D+00 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1475.65521331608 IErMin= 1 ErrMin= 1.10D-01 ErrMax= 1.46D+00 EMaxC= 1.00D+00 BMatC= 2.15D+02 BMatP= 3.79D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D+00 0.417D-02 Coeff: 0.996D+00 0.417D-02 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=2.18D-02 MaxDP=7.39D-01 DE= 1.01D+02 OVMax= 9.66D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-02 CP: 5.98D-01 4.94D-02 E= -1487.39699207154 Delta-E= -112.515009994900 Rises=F Damp=F DIIS: error= 7.32D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1487.39699207154 IErMin= 3 ErrMin= 7.32D-02 ErrMax= 7.32D-02 EMaxC= 1.00D+00 BMatC= 1.51D+00 BMatP= 3.79D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D+00 0.253D-02 0.695D+00 Coeff: 0.303D+00 0.253D-02 0.695D+00 Gap= 0.384 Goal= None Shift= 0.000 RMSDP=1.10D-02 MaxDP=4.53D-01 DE=-1.13D+02 OVMax= 8.26D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.06D-02 CP: 6.08D-01 4.95D-02 8.27D-01 E= -1485.69586636145 Delta-E= 1.701125710080 Rises=F Damp=F DIIS: error= 9.04D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1487.39699207154 IErMin= 3 ErrMin= 7.32D-02 ErrMax= 9.04D-02 EMaxC= 1.00D+00 BMatC= 2.80D+00 BMatP= 1.51D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.632D-01 0.266D-02 0.561D+00 0.374D+00 Coeff: 0.632D-01 0.266D-02 0.561D+00 0.374D+00 Gap= -0.179 Goal= None Shift= 0.000 RMSDP=8.95D-03 MaxDP=4.17D-01 DE= 1.70D+00 OVMax= 7.36D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.33D-03 CP: 5.94D-01 5.07D-02 9.35D-01 2.85D-01 E= -1488.67526080853 Delta-E= -2.979394447073 Rises=F Damp=F DIIS: error= 2.69D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.67526080853 IErMin= 5 ErrMin= 2.69D-02 ErrMax= 2.69D-02 EMaxC= 1.00D+00 BMatC= 1.60D-01 BMatP= 1.51D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.281D-03 0.199D+00 0.160D+00 0.642D+00 Coeff: -0.152D-02 0.281D-03 0.199D+00 0.160D+00 0.642D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.36D-03 MaxDP=2.76D-01 DE=-2.98D+00 OVMax= 2.36D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.82D-03 CP: 5.91D-01 5.09D-02 9.31D-01 3.62D-01 6.23D-01 E= -1488.74800783515 Delta-E= -0.072747026618 Rises=F Damp=F DIIS: error= 2.66D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.74800783515 IErMin= 6 ErrMin= 2.66D-02 ErrMax= 2.66D-02 EMaxC= 1.00D+00 BMatC= 1.04D-01 BMatP= 1.60D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02-0.309D-03 0.270D-01 0.956D-02 0.433D+00 0.532D+00 Coeff: -0.174D-02-0.309D-03 0.270D-01 0.956D-02 0.433D+00 0.532D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.74D-03 MaxDP=1.08D-01 DE=-7.27D-02 OVMax= 1.59D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 8.50D-04 CP: 5.89D-01 5.11D-02 9.34D-01 3.20D-01 7.75D-01 CP: 5.39D-01 E= -1488.86046570191 Delta-E= -0.112457866762 Rises=F Damp=F DIIS: error= 5.65D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.86046570191 IErMin= 7 ErrMin= 5.65D-03 ErrMax= 5.65D-03 EMaxC= 1.00D+00 BMatC= 1.11D-02 BMatP= 1.04D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.962D-03-0.210D-04 0.403D-02-0.674D-02 0.200D+00 0.317D+00 Coeff-Com: 0.486D+00 Coeff: -0.962D-03-0.210D-04 0.403D-02-0.674D-02 0.200D+00 0.317D+00 Coeff: 0.486D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.73D-04 MaxDP=1.87D-02 DE=-1.12D-01 OVMax= 2.53D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 2.16D-04 CP: 5.90D-01 5.10D-02 9.34D-01 3.27D-01 7.82D-01 CP: 5.98D-01 5.57D-01 E= -1488.87212890078 Delta-E= -0.011663198871 Rises=F Damp=F DIIS: error= 7.94D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87212890078 IErMin= 8 ErrMin= 7.94D-04 ErrMax= 7.94D-04 EMaxC= 1.00D+00 BMatC= 3.67D-04 BMatP= 1.11D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-03 0.761D-04 0.298D-02-0.386D-02 0.386D-01 0.641D-01 Coeff-Com: 0.175D+00 0.724D+00 Coeff: -0.323D-03 0.761D-04 0.298D-02-0.386D-02 0.386D-01 0.641D-01 Coeff: 0.175D+00 0.724D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=3.16D-03 DE=-1.17D-02 OVMax= 6.56D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 9.05D-05 CP: 5.90D-01 5.10D-02 9.35D-01 3.25D-01 7.82D-01 CP: 5.95D-01 5.63D-01 7.83D-01 E= -1488.87242150901 Delta-E= -0.000292608226 Rises=F Damp=F DIIS: error= 4.48D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87242150901 IErMin= 9 ErrMin= 4.48D-04 ErrMax= 4.48D-04 EMaxC= 1.00D+00 BMatC= 9.43D-05 BMatP= 3.67D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.651D-04 0.627D-05 0.205D-02-0.113D-02 0.202D-02 0.109D-02 Coeff-Com: 0.432D-01 0.401D+00 0.552D+00 Coeff: -0.651D-04 0.627D-05 0.205D-02-0.113D-02 0.202D-02 0.109D-02 Coeff: 0.432D-01 0.401D+00 0.552D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.83D-05 MaxDP=2.33D-03 DE=-2.93D-04 OVMax= 3.57D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.77D-05 CP: 5.90D-01 5.10D-02 9.34D-01 3.24D-01 7.83D-01 CP: 5.90D-01 5.73D-01 8.51D-01 6.37D-01 E= -1488.87250872179 Delta-E= -0.000087212781 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.87250872179 IErMin=10 ErrMin= 2.04D-04 ErrMax= 2.04D-04 EMaxC= 1.00D+00 BMatC= 1.10D-05 BMatP= 9.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-04-0.960D-05 0.102D-02-0.356D-03-0.144D-02-0.418D-02 Coeff-Com: 0.102D-01 0.172D+00 0.313D+00 0.510D+00 Coeff: -0.315D-04-0.960D-05 0.102D-02-0.356D-03-0.144D-02-0.418D-02 Coeff: 0.102D-01 0.172D+00 0.313D+00 0.510D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.62D-05 MaxDP=9.07D-04 DE=-8.72D-05 OVMax= 1.39D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.04D-05 CP: 5.90D-01 5.10D-02 9.34D-01 3.24D-01 7.82D-01 CP: 5.90D-01 5.76D-01 8.54D-01 6.96D-01 6.19D-01 E= -1488.87251891944 Delta-E= -0.000010197654 Rises=F Damp=F DIIS: error= 8.60D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1488.87251891944 IErMin=11 ErrMin= 8.60D-05 ErrMax= 8.60D-05 EMaxC= 1.00D+00 BMatC= 1.27D-06 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-04-0.210D-05 0.361D-03-0.981D-04-0.109D-02-0.238D-02 Coeff-Com: -0.805D-04 0.486D-01 0.104D+00 0.292D+00 0.558D+00 Coeff: -0.151D-04-0.210D-05 0.361D-03-0.981D-04-0.109D-02-0.238D-02 Coeff: -0.805D-04 0.486D-01 0.104D+00 0.292D+00 0.558D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=2.16D-04 DE=-1.02D-05 OVMax= 4.79D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.72D-06 CP: 5.90D-01 5.10D-02 9.35D-01 3.24D-01 7.82D-01 CP: 5.90D-01 5.75D-01 8.59D-01 6.85D-01 6.92D-01 CP: 6.53D-01 E= -1488.87252013562 Delta-E= -0.000001216180 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.87252013562 IErMin=12 ErrMin= 2.73D-05 ErrMax= 2.73D-05 EMaxC= 1.00D+00 BMatC= 1.76D-07 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-05 0.924D-06 0.111D-03-0.258D-04-0.519D-03-0.940D-03 Coeff-Com: -0.149D-02 0.955D-02 0.266D-01 0.117D+00 0.335D+00 0.515D+00 Coeff: -0.579D-05 0.924D-06 0.111D-03-0.258D-04-0.519D-03-0.940D-03 Coeff: -0.149D-02 0.955D-02 0.266D-01 0.117D+00 0.335D+00 0.515D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=8.33D-05 DE=-1.22D-06 OVMax= 1.36D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 5.90D-01 5.10D-02 9.35D-01 3.24D-01 7.82D-01 CP: 5.90D-01 5.75D-01 8.59D-01 6.86D-01 6.95D-01 CP: 7.27D-01 6.74D-01 E= -1488.87252031413 Delta-E= -0.000000178506 Rises=F Damp=F DIIS: error= 5.03D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1488.87252031413 IErMin=13 ErrMin= 5.03D-06 ErrMax= 5.03D-06 EMaxC= 1.00D+00 BMatC= 1.23D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-06 0.340D-06 0.114D-04 0.725D-06-0.141D-03-0.151D-03 Coeff-Com: -0.824D-03-0.954D-03 0.112D-02 0.231D-01 0.981D-01 0.249D+00 Coeff-Com: 0.631D+00 Coeff: -0.207D-06 0.340D-06 0.114D-04 0.725D-06-0.141D-03-0.151D-03 Coeff: -0.824D-03-0.954D-03 0.112D-02 0.231D-01 0.981D-01 0.249D+00 Coeff: 0.631D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.30D-07 MaxDP=2.34D-05 DE=-1.79D-07 OVMax= 3.52D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 5.90D-01 5.10D-02 9.35D-01 3.24D-01 7.82D-01 CP: 5.90D-01 5.75D-01 8.59D-01 6.88D-01 6.99D-01 CP: 7.30D-01 7.44D-01 7.22D-01 E= -1488.87252032699 Delta-E= -0.000000012860 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1488.87252032699 IErMin=14 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D+00 BMatC= 1.63D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-06-0.222D-07-0.560D-05 0.230D-05-0.459D-04 0.316D-05 Coeff-Com: -0.366D-03-0.135D-02-0.159D-02 0.284D-02 0.269D-01 0.863D-01 Coeff-Com: 0.327D+00 0.560D+00 Coeff: 0.239D-06-0.222D-07-0.560D-05 0.230D-05-0.459D-04 0.316D-05 Coeff: -0.366D-03-0.135D-02-0.159D-02 0.284D-02 0.269D-01 0.863D-01 Coeff: 0.327D+00 0.560D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=9.44D-06 DE=-1.29D-08 OVMax= 1.53D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 5.90D-01 5.10D-02 9.35D-01 3.24D-01 7.82D-01 CP: 5.90D-01 5.75D-01 8.59D-01 6.88D-01 7.00D-01 CP: 7.34D-01 7.40D-01 7.91D-01 7.65D-01 E= -1488.87252032856 Delta-E= -0.000000001576 Rises=F Damp=F DIIS: error= 8.09D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1488.87252032856 IErMin=15 ErrMin= 8.09D-07 ErrMax= 8.09D-07 EMaxC= 1.00D+00 BMatC= 2.04D-10 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-06-0.202D-07-0.499D-05 0.146D-05-0.142D-04 0.187D-04 Coeff-Com: -0.958D-04-0.426D-03-0.703D-03-0.972D-03 0.341D-02 0.128D-01 Coeff-Com: 0.859D-01 0.281D+00 0.619D+00 Coeff: 0.183D-06-0.202D-07-0.499D-05 0.146D-05-0.142D-04 0.187D-04 Coeff: -0.958D-04-0.426D-03-0.703D-03-0.972D-03 0.341D-02 0.128D-01 Coeff: 0.859D-01 0.281D+00 0.619D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.70D-08 MaxDP=2.40D-06 DE=-1.58D-09 OVMax= 5.83D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 5.06D-08 CP: 5.90D-01 5.10D-02 9.35D-01 3.24D-01 7.82D-01 CP: 5.90D-01 5.75D-01 8.59D-01 6.88D-01 6.99D-01 CP: 7.35D-01 7.43D-01 8.00D-01 8.35D-01 7.34D-01 E= -1488.87252032871 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1488.87252032871 IErMin=16 ErrMin= 3.89D-07 ErrMax= 3.89D-07 EMaxC= 1.00D+00 BMatC= 3.61D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D-07-0.250D-08-0.212D-05 0.494D-06-0.425D-05 0.953D-05 Coeff-Com: 0.991D-07 0.593D-04-0.112D-04-0.681D-03-0.942D-03-0.440D-02 Coeff-Com: 0.273D-02 0.861D-01 0.368D+00 0.549D+00 Coeff: 0.988D-07-0.250D-08-0.212D-05 0.494D-06-0.425D-05 0.953D-05 Coeff: 0.991D-07 0.593D-04-0.112D-04-0.681D-03-0.942D-03-0.440D-02 Coeff: 0.273D-02 0.861D-01 0.368D+00 0.549D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=9.56D-07 DE=-1.51D-10 OVMax= 2.06D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 5.90D-01 5.10D-02 9.35D-01 3.24D-01 7.82D-01 CP: 5.90D-01 5.75D-01 8.59D-01 6.88D-01 7.00D-01 CP: 7.35D-01 7.44D-01 8.02D-01 8.48D-01 8.22D-01 CP: 7.70D-01 E= -1488.87252032869 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 9.01D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1488.87252032871 IErMin=17 ErrMin= 9.01D-08 ErrMax= 9.01D-08 EMaxC= 1.00D+00 BMatC= 2.46D-12 BMatP= 3.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-07-0.131D-09-0.394D-06 0.774D-07-0.659D-06 0.115D-05 Coeff-Com: 0.125D-04 0.800D-04 0.741D-04-0.177D-03-0.628D-03-0.354D-02 Coeff-Com: -0.126D-01-0.768D-02 0.689D-01 0.248D+00 0.708D+00 Coeff: 0.186D-07-0.131D-09-0.394D-06 0.774D-07-0.659D-06 0.115D-05 Coeff: 0.125D-04 0.800D-04 0.741D-04-0.177D-03-0.628D-03-0.354D-02 Coeff: -0.126D-01-0.768D-02 0.689D-01 0.248D+00 0.708D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=6.69D-07 DE= 2.55D-11 OVMax= 6.79D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 6.20D-09 CP: 5.90D-01 5.10D-02 9.35D-01 3.24D-01 7.82D-01 CP: 5.90D-01 5.75D-01 8.59D-01 6.88D-01 6.99D-01 CP: 7.35D-01 7.44D-01 8.04D-01 8.55D-01 8.43D-01 CP: 8.24D-01 7.77D-01 E= -1488.87252032848 Delta-E= 0.000000000212 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -1488.87252032871 IErMin=18 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D+00 BMatC= 3.87D-13 BMatP= 2.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.594D-08 0.178D-09-0.618D-07 0.305D-08-0.180D-06-0.920D-07 Coeff-Com: 0.596D-05 0.343D-04 0.335D-04-0.498D-04-0.202D-03-0.135D-02 Coeff-Com: -0.613D-02-0.957D-02 0.912D-02 0.894D-01 0.393D+00 0.526D+00 Coeff: 0.594D-08 0.178D-09-0.618D-07 0.305D-08-0.180D-06-0.920D-07 Coeff: 0.596D-05 0.343D-04 0.335D-04-0.498D-04-0.202D-03-0.135D-02 Coeff: -0.613D-02-0.957D-02 0.912D-02 0.894D-01 0.393D+00 0.526D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.10D-09 MaxDP=1.05D-07 DE= 2.12D-10 OVMax= 2.37D-07 SCF Done: E(RB+HF-LYP) = -1488.87252033 A.U. after 18 cycles Convg = 0.3100D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378888548285D+03 PE=-5.983596587463D+03 EE= 1.857656698934D+03 Leave Link 502 at Mon Feb 11 20:09:10 2008, MaxMem= 222822400 cpu: 614.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2895 LenP2D= 11280. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 20:09:15 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 20:09:17 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 20:11:29 2008, MaxMem= 222822400 cpu: 130.0 (Enter D:\g03w\l716.exe) Dipole =-1.52994924D-01-2.28154301D-01 4.46857016D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113302 0.000371084 0.000164833 2 6 -0.000220305 -0.000314082 -0.000005197 3 8 -0.000548949 -0.000278551 -0.000042052 4 8 0.000420514 0.000079040 -0.000010191 5 6 -0.000101961 -0.000080400 0.000000190 6 6 0.000473379 0.000035564 0.000332928 7 16 0.000205309 0.000059904 -0.000355557 8 16 -0.000036815 0.000024521 -0.000407623 9 80 0.000031622 -0.000134862 0.000479716 10 6 0.000159809 0.000033232 0.000020566 11 6 0.000010304 -0.000121822 -0.000192555 12 6 -0.000005296 0.000017481 -0.000036295 13 6 -0.000080938 0.000047259 -0.000066475 14 6 -0.000046241 -0.000018633 0.000078565 15 6 -0.000033502 0.000043919 -0.000143998 16 1 0.000027107 -0.000146964 -0.000030659 17 1 0.000078244 -0.000112739 0.000006615 18 1 -0.000076198 0.000179196 0.000047447 19 1 -0.000090068 0.000179817 -0.000035716 20 1 -0.000092677 0.000078237 0.000036173 21 1 -0.000098225 0.000075996 -0.000035145 22 1 -0.000109762 0.000008060 0.000004116 23 1 -0.000025503 -0.000008664 0.000076066 24 1 0.000008327 0.000014816 0.000019178 25 1 0.000015901 0.000013136 0.000044385 26 1 0.000020669 -0.000018025 0.000027077 27 1 0.000001952 -0.000026520 0.000023606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548949 RMS 0.000162503 Leave Link 716 at Mon Feb 11 20:11:31 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000790880 RMS 0.000161701 Search for a local minimum. Step number 11 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 8 9 11 10 Trust test=-1.25D+00 RLast= 5.72D-02 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.69927. Iteration 1 RMS(Cart)= 0.02615938 RMS(Int)= 0.00016042 Iteration 2 RMS(Cart)= 0.00041099 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87657 -0.00041 -0.00042 0.00000 -0.00042 2.87615 R2 2.72586 0.00012 0.00054 0.00000 0.00054 2.72640 R3 2.06671 -0.00007 -0.00014 0.00000 -0.00014 2.06657 R4 2.06671 -0.00007 -0.00013 0.00000 -0.00013 2.06658 R5 2.66311 0.00012 -0.00017 0.00000 -0.00017 2.66294 R6 2.08390 -0.00015 -0.00027 0.00000 -0.00027 2.08363 R7 2.08390 -0.00015 -0.00026 0.00000 -0.00026 2.08364 R8 2.51321 -0.00069 -0.00018 0.00000 -0.00018 2.51303 R9 2.67009 -0.00040 -0.00109 0.00000 -0.00109 2.66900 R10 2.08208 -0.00009 0.00012 0.00000 0.00012 2.08219 R11 2.08208 -0.00009 0.00011 0.00000 0.00011 2.08219 R12 2.06515 -0.00006 0.00006 0.00000 0.00006 2.06521 R13 3.17343 -0.00004 0.00128 0.00000 0.00128 3.17471 R14 3.31720 0.00009 -0.00060 0.00000 -0.00060 3.31660 R15 4.67035 -0.00012 -0.00021 0.00000 -0.00021 4.67014 R16 3.99373 -0.00002 0.00070 0.00000 0.00070 3.99443 R17 2.65020 0.00004 -0.00003 0.00000 -0.00003 2.65017 R18 2.64128 0.00005 -0.00003 0.00000 -0.00003 2.64125 R19 2.05369 -0.00002 -0.00002 0.00000 -0.00002 2.05367 R20 2.65098 0.00001 0.00001 0.00000 0.00001 2.65099 R21 2.64112 0.00008 0.00009 0.00000 0.00009 2.64122 R22 2.05338 -0.00002 -0.00003 0.00000 -0.00003 2.05335 R23 2.63820 -0.00003 -0.00019 0.00000 -0.00019 2.63801 R24 2.05452 -0.00002 0.00002 0.00000 0.00002 2.05454 R25 2.63793 0.00002 -0.00006 0.00000 -0.00006 2.63787 R26 2.05390 -0.00003 -0.00001 0.00000 -0.00001 2.05389 R27 2.05440 -0.00002 0.00001 0.00000 0.00001 2.05441 A1 1.84926 -0.00001 0.00015 0.00000 0.00015 1.84941 A2 1.94641 -0.00004 -0.00058 0.00000 -0.00058 1.94583 A3 1.94639 -0.00007 -0.00057 0.00000 -0.00057 1.94582 A4 1.91390 -0.00002 0.00056 0.00000 0.00056 1.91445 A5 1.91379 0.00004 0.00058 0.00000 0.00058 1.91437 A6 1.89372 0.00010 -0.00009 0.00000 -0.00008 1.89363 A7 1.85921 -0.00001 0.00034 0.00000 0.00034 1.85955 A8 1.92016 -0.00007 -0.00033 0.00000 -0.00033 1.91983 A9 1.92018 -0.00008 -0.00031 0.00000 -0.00031 1.91987 A10 1.94461 0.00002 0.00011 0.00000 0.00011 1.94472 A11 1.94461 0.00003 0.00008 0.00000 0.00008 1.94469 A12 1.87561 0.00011 0.00010 0.00000 0.00010 1.87571 A13 2.10143 -0.00079 -0.00068 0.00000 -0.00068 2.10076 A14 1.96963 -0.00014 0.00029 0.00000 0.00029 1.96992 A15 1.94858 -0.00008 0.00044 0.00000 0.00044 1.94902 A16 1.94859 -0.00008 0.00044 0.00000 0.00044 1.94902 A17 1.86913 -0.00010 0.00023 0.00000 0.00023 1.86937 A18 1.89107 0.00011 -0.00050 0.00000 -0.00050 1.89057 A19 1.90282 0.00008 -0.00032 0.00000 -0.00032 1.90250 A20 1.90282 0.00008 -0.00032 0.00000 -0.00032 1.90250 A21 2.16873 -0.00039 -0.00062 0.00000 -0.00062 2.16811 A22 1.92324 0.00010 0.00118 0.00000 0.00118 1.92442 A23 2.19121 0.00029 -0.00056 0.00000 -0.00055 2.19065 A24 1.62800 -0.00008 -0.00177 0.00000 -0.00177 1.62622 A25 3.06471 0.00050 -0.00600 0.00000 -0.00600 3.05870 A26 2.09982 -0.00001 -0.00002 0.00000 -0.00002 2.09980 A27 2.10243 0.00001 0.00013 0.00000 0.00013 2.10256 A28 2.08094 -0.00001 -0.00011 0.00000 -0.00011 2.08083 A29 2.08683 -0.00023 0.00088 0.00000 0.00088 2.08771 A30 2.11556 0.00024 -0.00089 0.00000 -0.00089 2.11467 A31 2.08079 -0.00001 0.00001 0.00000 0.00001 2.08080 A32 2.09948 0.00000 -0.00008 0.00000 -0.00008 2.09939 A33 2.10643 -0.00001 0.00012 0.00000 0.00012 2.10655 A34 2.07728 0.00001 -0.00003 0.00000 -0.00003 2.07724 A35 2.09778 0.00001 0.00007 0.00000 0.00007 2.09786 A36 2.08857 0.00000 -0.00011 0.00000 -0.00011 2.08846 A37 2.09683 -0.00001 0.00004 0.00000 0.00004 2.09687 A38 2.09089 0.00000 -0.00002 0.00000 -0.00002 2.09087 A39 2.09600 0.00000 -0.00003 0.00000 -0.00003 2.09597 A40 2.09629 0.00001 0.00005 0.00000 0.00005 2.09635 A41 2.09761 0.00001 0.00005 0.00000 0.00005 2.09765 A42 2.08845 -0.00001 -0.00006 0.00000 -0.00006 2.08839 A43 2.09713 0.00000 0.00002 0.00000 0.00002 2.09715 D1 3.14158 -0.00002 0.00011 0.00000 0.00011 -3.14149 D2 1.03156 0.00000 -0.00004 0.00000 -0.00004 1.03152 D3 -1.03157 -0.00004 0.00023 0.00000 0.00023 -1.03133 D4 1.06002 0.00004 -0.00034 0.00000 -0.00034 1.05968 D5 -1.05001 0.00006 -0.00049 0.00000 -0.00049 -1.05049 D6 -3.11313 0.00002 -0.00021 0.00000 -0.00021 -3.11334 D7 -1.06017 -0.00002 0.00058 0.00000 0.00058 -1.05959 D8 3.11299 0.00000 0.00043 0.00000 0.00043 3.11342 D9 1.04986 -0.00003 0.00071 0.00000 0.00071 1.05057 D10 3.14105 0.00001 -0.00017 0.00000 -0.00017 3.14088 D11 -1.03931 -0.00006 -0.00047 0.00000 -0.00047 -1.03978 D12 1.03829 0.00008 0.00011 0.00000 0.00011 1.03841 D13 3.14140 0.00000 0.00002 0.00000 0.00002 3.14142 D14 -1.04749 -0.00008 -0.00011 0.00000 -0.00011 -1.04760 D15 1.04709 0.00009 0.00014 0.00000 0.00014 1.04723 D16 -0.00435 0.00023 0.00273 0.00000 0.00273 -0.00162 D17 3.14142 0.00000 0.00025 0.00000 0.00025 -3.14151 D18 1.05970 0.00002 -0.00042 0.00000 -0.00042 1.05928 D19 -1.06017 -0.00001 -0.00040 0.00000 -0.00040 -1.06057 D20 3.14135 0.00001 -0.00041 0.00000 -0.00041 3.14095 D21 -3.11087 -0.00044 -0.02571 0.00000 -0.02571 -3.13659 D22 0.03496 -0.00068 -0.02823 0.00000 -0.02823 0.00673 D23 -3.13323 -0.00015 -0.00697 0.00000 -0.00697 -3.14020 D24 -3.13773 -0.00008 -0.00318 0.00000 -0.00318 -3.14091 D25 0.00258 -0.00003 -0.00196 0.00000 -0.00196 0.00062 D26 3.14101 0.00003 0.00050 0.00000 0.00050 3.14150 D27 0.00067 -0.00001 -0.00070 0.00000 -0.00070 -0.00002 D28 0.00016 0.00000 -0.00016 0.00000 -0.00016 0.00001 D29 -3.14017 -0.00005 -0.00135 0.00000 -0.00135 -3.14152 D30 -0.00152 0.00004 0.00140 0.00000 0.00140 -0.00012 D31 -3.14113 -0.00002 -0.00029 0.00000 -0.00029 -3.14142 D32 3.13933 0.00007 0.00204 0.00000 0.00204 3.14137 D33 -0.00027 0.00001 0.00035 0.00000 0.00035 0.00008 D34 -3.14022 -0.00006 -0.00121 0.00000 -0.00121 -3.14143 D35 0.00028 -0.00002 -0.00032 0.00000 -0.00032 -0.00004 D36 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00010 D37 3.14059 0.00003 0.00090 0.00000 0.00090 3.14149 D38 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 D39 3.14003 0.00004 0.00141 0.00000 0.00141 3.14145 D40 -3.14053 -0.00003 -0.00088 0.00000 -0.00088 -3.14142 D41 -0.00048 0.00001 0.00054 0.00000 0.00054 0.00005 D42 -0.00082 0.00002 0.00070 0.00000 0.00070 -0.00013 D43 3.14062 0.00002 0.00083 0.00000 0.00083 3.14145 D44 -3.14087 -0.00002 -0.00073 0.00000 -0.00073 3.14159 D45 0.00058 -0.00001 -0.00060 0.00000 -0.00060 -0.00002 D46 0.00159 -0.00004 -0.00139 0.00000 -0.00139 0.00020 D47 3.14119 0.00002 0.00031 0.00000 0.00031 3.14149 D48 -3.13986 -0.00005 -0.00152 0.00000 -0.00152 -3.14138 D49 -0.00026 0.00001 0.00018 0.00000 0.00018 -0.00008 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.151262 0.001800 NO RMS Displacement 0.026135 0.001200 NO Predicted change in Energy=-2.582620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 20:11:33 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.272355 0.765034 0.003846 2 6 0 5.645727 0.109069 -0.001022 3 8 0 3.316468 -0.315615 0.002843 4 8 0 6.590017 1.155044 0.000040 5 6 0 7.923769 0.690400 -0.003954 6 6 0 2.011646 -0.058921 0.007240 7 16 0 1.352707 1.486417 0.016420 8 16 0 1.097469 -1.557102 0.004870 9 80 0 -1.080206 -0.388685 0.002261 10 6 0 -3.169403 1.847371 -0.001727 11 6 0 -3.019145 0.453034 0.000054 12 6 0 -4.163039 -0.359044 0.000258 13 6 0 -5.436462 0.217044 -0.001416 14 6 0 -5.578909 1.605731 -0.003275 15 6 0 -4.444674 2.419399 -0.003309 16 1 0 4.123520 1.389433 -0.881532 17 1 0 4.127354 1.384281 0.893471 18 1 0 5.754730 -0.531027 -0.892172 19 1 0 5.758571 -0.536261 0.885867 20 1 0 8.141306 0.085737 -0.899014 21 1 0 8.145278 0.081772 0.887434 22 1 0 8.570973 1.571009 -0.003437 23 1 0 -2.297146 2.495604 -0.001987 24 1 0 -4.074467 -1.442013 0.001526 25 1 0 -6.316056 -0.421979 -0.001379 26 1 0 -6.570003 2.051845 -0.004708 27 1 0 -4.548816 3.501545 -0.004846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521993 0.000000 3 O 1.442748 2.367661 0.000000 4 O 2.350251 1.409166 3.588728 0.000000 5 C 3.652184 2.351048 4.715859 1.412375 0.000000 6 C 2.406183 3.637971 1.329839 4.736585 5.959429 7 S 3.007474 4.508593 2.665308 5.247809 6.619132 8 S 3.933474 4.843843 2.542686 6.125671 7.186773 9 Hg 5.475489 6.744326 4.397281 7.824028 9.068408 10 C 7.520056 8.984888 6.837035 9.783946 11.153342 11 C 7.298174 8.671697 6.382071 9.634771 10.945489 12 C 8.509961 9.819930 7.479634 10.859129 12.132282 13 C 9.724271 11.082715 8.769124 12.063003 13.368614 14 C 9.887074 11.323977 9.100514 12.177269 13.533667 15 C 8.872631 10.351513 8.228954 11.106891 12.488708 16 H 1.093581 2.175257 2.083421 2.629774 3.962408 17 H 1.093584 2.175256 2.083364 2.629729 3.962273 18 H 2.163343 1.102612 2.606256 2.082447 2.643018 19 H 2.163369 1.102613 2.606200 2.082428 2.642832 20 H 4.030556 2.652329 4.924783 2.087634 1.101849 21 H 4.030770 2.652895 4.925223 2.087635 1.101848 22 H 4.373530 3.270220 5.582939 2.024161 1.092862 23 H 6.793619 8.293659 6.278188 8.987701 10.379107 24 H 8.633684 9.843172 7.476276 10.976153 12.186258 25 H 10.654739 11.973565 9.633112 13.002066 14.283206 26 H 10.918456 12.369254 10.165984 13.190542 14.557574 27 H 9.235888 10.744190 8.742624 11.383307 12.785457 6 7 8 9 10 6 C 0.000000 7 S 1.679986 0.000000 8 S 1.755071 3.054225 0.000000 9 Hg 3.109392 3.071689 2.471330 0.000000 10 C 5.520625 4.536528 5.458633 3.060181 0.000000 11 C 5.056779 4.492353 4.581177 2.113761 1.402411 12 C 6.181979 5.816308 5.395212 3.082977 2.419831 13 C 7.453224 6.906840 6.770516 4.398169 2.792405 14 C 7.770953 6.932671 7.387666 4.920982 2.421593 15 C 6.915653 5.872007 6.821142 4.382353 1.397690 16 H 2.710656 2.914298 4.315642 5.569700 7.360061 17 H 2.710066 2.911756 4.315270 5.572822 7.366037 18 H 3.878466 4.926807 4.852586 6.894680 9.278459 19 H 3.878051 4.925323 4.852230 6.897202 9.283223 20 H 6.197980 6.991781 7.289140 9.277589 11.482187 21 H 6.198062 6.990760 7.289474 9.279785 11.486076 22 H 6.758813 7.218789 8.101754 9.848131 11.743628 23 H 5.009129 3.786849 5.286576 3.130509 1.086756 24 H 6.241294 6.166858 5.173218 3.174130 3.411627 25 H 8.335616 7.902671 7.499926 5.235957 3.879610 26 H 8.837430 7.942889 8.474356 6.007837 3.406743 27 H 7.464363 6.236117 7.580933 5.212025 2.153853 11 12 13 14 15 11 C 0.000000 12 C 1.402841 0.000000 13 C 2.428809 1.397671 0.000000 14 C 2.807331 2.421784 1.395975 0.000000 15 C 2.428731 2.792682 2.415370 1.395903 0.000000 16 H 7.257528 8.514798 9.671730 9.744499 8.674449 17 H 7.262085 8.518664 9.676252 9.750115 8.680747 18 H 8.873856 9.959324 11.251481 11.567508 10.654714 19 H 8.877594 9.962632 11.255376 11.572258 10.659867 20 H 11.202630 12.345178 13.608038 13.833186 12.831803 21 H 11.205786 12.348120 13.611466 13.837237 12.836075 22 H 11.643914 12.879448 14.072720 14.149925 13.043268 23 H 2.166421 3.410363 3.879064 3.400271 2.148881 24 H 2.169080 1.086586 2.146510 3.398839 3.879120 25 H 3.411051 2.153937 1.087214 2.157543 3.402278 26 H 3.894202 3.406741 2.156715 1.086870 2.156877 27 H 3.410767 3.879819 3.402334 2.157593 1.087147 16 17 18 19 20 16 H 0.000000 17 H 1.775015 0.000000 18 H 2.519747 3.083063 0.000000 19 H 3.083081 2.519803 1.778050 0.000000 20 H 4.224042 4.583779 2.464993 3.041399 0.000000 21 H 4.584076 4.223775 3.042571 2.465429 1.786457 22 H 4.536944 4.537076 3.624863 3.625060 1.786815 23 H 6.574357 6.581116 8.647868 8.653038 10.750507 24 H 8.718020 8.720859 9.911695 9.914186 12.343829 25 H 10.632057 10.636172 12.104101 12.107719 14.494096 26 H 10.749840 10.755734 12.623702 12.628743 14.869027 27 H 8.968780 8.975840 11.100092 11.105830 13.172185 21 22 23 24 25 21 H 0.000000 22 H 1.786812 0.000000 23 H 10.754621 10.907378 0.000000 24 H 12.346211 12.999442 4.320151 0.000000 25 H 14.497376 15.019841 4.966279 2.462762 0.000000 26 H 14.873352 15.148609 4.295840 4.293574 2.486826 27 H 13.176913 13.261064 2.466159 4.966267 4.303161 26 27 26 H 0.000000 27 H 2.487334 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.180380 0.656273 -0.000553 2 6 0 -5.560345 0.014297 0.004633 3 8 0 -3.235522 -0.434033 0.000344 4 8 0 -6.493958 1.069813 0.003676 5 6 0 -7.832361 0.618745 0.007967 6 6 0 -1.928160 -0.190610 -0.004327 7 16 0 -1.253554 1.347951 -0.013753 8 16 0 -1.029253 -1.698003 -0.002023 9 80 0 1.160182 -0.551774 0.000072 10 6 0 3.271993 1.662939 0.003482 11 6 0 3.107575 0.270201 0.001836 12 6 0 4.243158 -0.553458 0.001469 13 6 0 5.522369 0.009660 0.002851 14 6 0 5.678920 1.396828 0.004577 15 6 0 4.553011 2.221979 0.004771 16 1 0 -4.025034 1.279193 0.884748 17 1 0 -4.029269 1.273950 -0.890254 18 1 0 -5.675671 -0.624593 0.895852 19 1 0 -5.679914 -0.629919 -0.882185 20 1 0 -8.055855 0.016390 0.903114 21 1 0 -8.060218 0.012334 -0.883332 22 1 0 -8.470584 1.505886 0.007509 23 1 0 2.406368 2.320002 0.003863 24 1 0 4.143587 -1.635471 0.000301 25 1 0 6.395424 -0.638267 0.002691 26 1 0 6.674496 1.832849 0.005782 27 1 0 4.668143 3.303012 0.006206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784312 0.1136256 0.1045582 Leave Link 202 at Mon Feb 11 20:11:35 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1258.2529424609 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 20:11:37 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2894 LenP2D= 11280. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 262 262 262 262. Leave Link 302 at Mon Feb 11 20:11:42 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 20:11:44 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 9937.89306462065 Leave Link 401 at Mon Feb 11 20:11:59 2008, MaxMem= 222822400 cpu: 13.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1488.87140367468 DIIS: error= 1.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1488.87140367468 IErMin= 1 ErrMin= 1.20D-03 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 5.44D-04 BMatP= 5.44D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.174 Goal= None Shift= 0.000 GapD= 0.174 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.66D-04 MaxDP=6.97D-03 OVMax= 9.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.66D-04 CP: 1.00D+00 E= -1488.87252028646 Delta-E= -0.001116611780 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1488.87252028646 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 8.29D-06 BMatP= 5.44D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.794D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.793D-01 0.108D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=7.36D-04 DE=-1.12D-03 OVMax= 1.35D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.86D-05 CP: 1.00D+00 1.07D+00 E= -1488.87253430203 Delta-E= -0.000014015566 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1488.87253430203 IErMin= 3 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 8.29D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.273D-01 0.343D+00 0.685D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.273D-01 0.342D+00 0.685D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=6.46D-04 DE=-1.40D-05 OVMax= 6.38D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.52D-06 CP: 1.00D+00 1.10D+00 6.47D-01 E= -1488.87253565522 Delta-E= -0.000001353194 Rises=F Damp=F DIIS: error= 5.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1488.87253565522 IErMin= 4 ErrMin= 5.52D-05 ErrMax= 5.52D-05 EMaxC= 1.00D-01 BMatC= 4.52D-07 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.132D+00 0.398D+00 0.480D+00 Coeff: -0.110D-01 0.132D+00 0.398D+00 0.480D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=2.78D-04 DE=-1.35D-06 OVMax= 3.31D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.01D-06 CP: 1.00D+00 1.10D+00 7.20D-01 6.04D-01 E= -1488.87253607524 Delta-E= -0.000000420016 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.87253607524 IErMin= 5 ErrMin= 2.51D-05 ErrMax= 2.51D-05 EMaxC= 1.00D-01 BMatC= 9.41D-08 BMatP= 4.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.696D-02 0.122D+00 0.330D+00 0.542D+00 Coeff: -0.112D-02 0.696D-02 0.122D+00 0.330D+00 0.542D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=8.90D-05 DE=-4.20D-07 OVMax= 1.21D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.59D-07 CP: 1.00D+00 1.10D+00 7.41D-01 7.06D-01 6.26D-01 E= -1488.87253617738 Delta-E= -0.000000102145 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.87253617738 IErMin= 6 ErrMin= 2.53D-06 ErrMax= 2.53D-06 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 9.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-03-0.790D-02 0.313D-01 0.125D+00 0.260D+00 0.591D+00 Coeff: 0.317D-03-0.790D-02 0.313D-01 0.125D+00 0.260D+00 0.591D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=1.47D-05 DE=-1.02D-07 OVMax= 2.66D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 1.10D+00 7.43D-01 7.17D-01 6.47D-01 CP: 5.74D-01 E= -1488.87253618038 Delta-E= -0.000000002997 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.87253618038 IErMin= 7 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 3.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-03-0.596D-02 0.508D-02 0.370D-01 0.959D-01 0.380D+00 Coeff-Com: 0.488D+00 Coeff: 0.341D-03-0.596D-02 0.508D-02 0.370D-01 0.959D-01 0.380D+00 Coeff: 0.488D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=7.29D-06 DE=-3.00D-09 OVMax= 1.58D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 1.00D+00 1.10D+00 7.43D-01 7.19D-01 6.52D-01 CP: 6.53D-01 4.97D-01 E= -1488.87253618160 Delta-E= -0.000000001219 Rises=F Damp=F DIIS: error= 8.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87253618160 IErMin= 8 ErrMin= 8.34D-07 ErrMax= 8.34D-07 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.207D-02-0.139D-02 0.231D-02 0.153D-01 0.124D+00 Coeff-Com: 0.281D+00 0.581D+00 Coeff: 0.137D-03-0.207D-02-0.139D-02 0.231D-02 0.153D-01 0.124D+00 Coeff: 0.281D+00 0.581D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.03D-08 MaxDP=2.44D-06 DE=-1.22D-09 OVMax= 4.14D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 1.00D+00 1.10D+00 7.44D-01 7.18D-01 6.57D-01 CP: 6.76D-01 6.18D-01 6.55D-01 E= -1488.87253618172 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87253618172 IErMin= 9 ErrMin= 1.90D-07 ErrMax= 1.90D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-04-0.572D-03-0.121D-02-0.213D-02-0.659D-03 0.323D-01 Coeff-Com: 0.109D+00 0.324D+00 0.540D+00 Coeff: 0.437D-04-0.572D-03-0.121D-02-0.213D-02-0.659D-03 0.323D-01 Coeff: 0.109D+00 0.324D+00 0.540D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=1.11D-06 DE=-1.26D-10 OVMax= 1.64D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.10D+00 7.44D-01 7.18D-01 6.55D-01 CP: 6.81D-01 6.23D-01 7.09D-01 5.05D-01 E= -1488.87253618173 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.01D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.87253618173 IErMin=10 ErrMin= 5.01D-08 ErrMax= 5.01D-08 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-05 0.314D-04-0.433D-03-0.155D-02-0.289D-02-0.341D-02 Coeff-Com: 0.125D-01 0.803D-01 0.292D+00 0.624D+00 Coeff: 0.190D-05 0.314D-04-0.433D-03-0.155D-02-0.289D-02-0.341D-02 Coeff: 0.125D-01 0.803D-01 0.292D+00 0.624D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=3.71D-07 DE=-1.23D-11 OVMax= 4.22D-07 SCF Done: E(RB+HF-LYP) = -1488.87253618 A.U. after 10 cycles Convg = 0.6951D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378890741776D+03 PE=-5.983744246333D+03 EE= 1.857728025914D+03 Leave Link 502 at Mon Feb 11 20:17:27 2008, MaxMem= 222822400 cpu: 326.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2894 LenP2D= 11280. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 20:17:32 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 20:17:34 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 20:19:45 2008, MaxMem= 222822400 cpu: 129.0 (Enter D:\g03w\l716.exe) Dipole =-1.58835045D-01-2.25950678D-01 7.27766310D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180564 0.000363355 0.000049827 2 6 -0.000228315 -0.000428419 0.000001194 3 8 -0.000448832 -0.000074523 -0.000053947 4 8 0.000117320 0.000226867 -0.000008903 5 6 0.000283293 -0.000217915 -0.000001632 6 6 0.000417675 0.000243508 0.000165425 7 16 0.000272827 -0.000133403 -0.000102410 8 16 0.000140713 0.000073856 -0.000100729 9 80 -0.000292608 -0.000223933 0.000083409 10 6 0.000129735 0.000026941 -0.000001200 11 6 0.000132335 -0.000113517 -0.000022023 12 6 -0.000043835 0.000074588 -0.000013362 13 6 -0.000060652 -0.000062901 -0.000000150 14 6 -0.000074660 0.000026149 0.000008538 15 6 -0.000012002 0.000090773 -0.000020543 16 1 -0.000059298 -0.000147425 -0.000065643 17 1 -0.000041865 -0.000140922 0.000056679 18 1 -0.000023842 0.000120637 -0.000023897 19 1 -0.000035138 0.000121515 0.000024344 20 1 -0.000130206 0.000096297 0.000028187 21 1 -0.000132731 0.000091341 -0.000028299 22 1 -0.000126483 0.000012178 0.000001854 23 1 -0.000009367 -0.000016074 0.000007801 24 1 0.000014979 0.000009311 0.000002810 25 1 0.000015330 0.000020038 0.000002575 26 1 0.000018593 -0.000010630 0.000003483 27 1 -0.000003531 -0.000027692 0.000006613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448832 RMS 0.000139923 Leave Link 716 at Mon Feb 11 20:19:47 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000826998 RMS 0.000138935 Search for a local minimum. Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 8 9 11 10 12 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00458 0.00476 0.00480 0.00481 Eigenvalues --- 0.00484 0.00529 0.00589 0.00624 0.00628 Eigenvalues --- 0.00721 0.01725 0.04994 0.05206 0.05274 Eigenvalues --- 0.05626 0.06433 0.09530 0.09953 0.10045 Eigenvalues --- 0.10606 0.10917 0.12427 0.13357 0.13375 Eigenvalues --- 0.15322 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16030 0.17157 0.19081 Eigenvalues --- 0.20051 0.21456 0.21916 0.21992 0.22001 Eigenvalues --- 0.22115 0.22809 0.23512 0.24654 0.24826 Eigenvalues --- 0.25016 0.25043 0.25270 0.25574 0.27900 Eigenvalues --- 0.27914 0.27928 0.28024 0.28053 0.28093 Eigenvalues --- 0.28578 0.28855 0.29124 0.29217 0.29224 Eigenvalues --- 0.29618 0.29745 0.29801 0.30211 0.30286 Eigenvalues --- 0.31235 0.32073 0.41062 0.42106 0.50950 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.02074019D-05. Quartic linear search produced a step of 0.04003. Iteration 1 RMS(Cart)= 0.01404551 RMS(Int)= 0.00005134 Iteration 2 RMS(Cart)= 0.00010409 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87615 -0.00025 0.00001 -0.00031 -0.00030 2.87585 R2 2.72640 -0.00007 -0.00001 -0.00147 -0.00148 2.72492 R3 2.06657 -0.00002 0.00000 0.00037 0.00038 2.06694 R4 2.06658 -0.00003 0.00000 0.00035 0.00035 2.06693 R5 2.66294 0.00015 0.00000 0.00078 0.00079 2.66372 R6 2.08363 -0.00005 0.00000 0.00047 0.00047 2.08411 R7 2.08364 -0.00005 0.00000 0.00045 0.00046 2.08410 R8 2.51303 -0.00063 0.00000 -0.00104 -0.00103 2.51200 R9 2.66900 -0.00009 0.00002 0.00103 0.00105 2.67005 R10 2.08219 -0.00010 0.00000 -0.00026 -0.00026 2.08193 R11 2.08219 -0.00010 0.00000 -0.00025 -0.00025 2.08194 R12 2.06521 -0.00007 0.00000 -0.00014 -0.00014 2.06507 R13 3.17471 -0.00023 -0.00002 -0.00343 -0.00345 3.17126 R14 3.31660 0.00012 0.00001 0.00089 0.00090 3.31750 R15 4.67014 0.00008 0.00000 -0.00078 -0.00078 4.66936 R16 3.99443 -0.00008 -0.00001 -0.00146 -0.00147 3.99296 R17 2.65017 0.00005 0.00000 0.00036 0.00036 2.65053 R18 2.64125 0.00007 0.00000 0.00055 0.00055 2.64180 R19 2.05367 -0.00002 0.00000 0.00007 0.00007 2.05374 R20 2.65099 0.00002 0.00000 0.00020 0.00020 2.65119 R21 2.64122 0.00006 0.00000 0.00033 0.00033 2.64154 R22 2.05335 -0.00001 0.00000 0.00011 0.00011 2.05346 R23 2.63801 0.00005 0.00000 0.00074 0.00075 2.63876 R24 2.05454 -0.00003 0.00000 0.00000 0.00000 2.05454 R25 2.63787 0.00005 0.00000 0.00055 0.00055 2.63842 R26 2.05389 -0.00002 0.00000 0.00006 0.00006 2.05395 R27 2.05441 -0.00003 0.00000 0.00002 0.00002 2.05443 A1 1.84941 -0.00004 0.00000 -0.00054 -0.00054 1.84887 A2 1.94583 0.00003 0.00001 0.00100 0.00101 1.94684 A3 1.94582 0.00002 0.00001 0.00103 0.00104 1.94686 A4 1.91445 -0.00006 -0.00001 -0.00133 -0.00134 1.91311 A5 1.91437 -0.00004 -0.00001 -0.00102 -0.00103 1.91334 A6 1.89363 0.00008 0.00000 0.00074 0.00074 1.89437 A7 1.85955 -0.00009 -0.00001 -0.00088 -0.00089 1.85867 A8 1.91983 -0.00001 0.00001 0.00019 0.00020 1.92003 A9 1.91987 -0.00003 0.00001 0.00010 0.00010 1.91997 A10 1.94472 0.00002 0.00000 0.00004 0.00003 1.94475 A11 1.94469 0.00003 0.00000 0.00016 0.00016 1.94485 A12 1.87571 0.00008 0.00000 0.00039 0.00039 1.87609 A13 2.10076 -0.00054 0.00001 -0.00106 -0.00105 2.09971 A14 1.96992 -0.00017 -0.00001 -0.00075 -0.00075 1.96916 A15 1.94902 -0.00013 -0.00001 -0.00108 -0.00109 1.94793 A16 1.94902 -0.00013 -0.00001 -0.00109 -0.00110 1.94793 A17 1.86937 -0.00011 0.00000 -0.00088 -0.00088 1.86849 A18 1.89057 0.00016 0.00001 0.00136 0.00136 1.89193 A19 1.90250 0.00011 0.00001 0.00087 0.00087 1.90338 A20 1.90250 0.00011 0.00001 0.00088 0.00089 1.90339 A21 2.16811 -0.00029 0.00001 0.00028 0.00030 2.16841 A22 1.92442 -0.00006 -0.00002 -0.00194 -0.00196 1.92246 A23 2.19065 0.00034 0.00001 0.00165 0.00166 2.19231 A24 1.62622 0.00034 0.00003 0.00282 0.00285 1.62907 A25 3.05870 0.00083 0.00010 0.01334 0.01345 3.07215 A26 2.09980 0.00002 0.00000 0.00000 0.00000 2.09979 A27 2.10256 -0.00002 0.00000 -0.00021 -0.00021 2.10235 A28 2.08083 0.00000 0.00000 0.00021 0.00021 2.08104 A29 2.08771 -0.00024 -0.00002 -0.00221 -0.00223 2.08548 A30 2.11467 0.00027 0.00002 0.00215 0.00216 2.11683 A31 2.08080 -0.00002 0.00000 0.00007 0.00007 2.08087 A32 2.09939 0.00003 0.00000 0.00014 0.00014 2.09954 A33 2.10655 -0.00003 0.00000 -0.00026 -0.00026 2.10628 A34 2.07724 0.00000 0.00000 0.00012 0.00012 2.07736 A35 2.09786 0.00000 0.00000 -0.00013 -0.00013 2.09773 A36 2.08846 0.00001 0.00000 0.00021 0.00021 2.08867 A37 2.09687 -0.00001 0.00000 -0.00008 -0.00008 2.09679 A38 2.09087 -0.00001 0.00000 0.00000 0.00000 2.09087 A39 2.09597 0.00001 0.00000 0.00006 0.00006 2.09603 A40 2.09635 0.00000 0.00000 -0.00006 -0.00007 2.09628 A41 2.09765 -0.00001 0.00000 -0.00008 -0.00008 2.09757 A42 2.08839 0.00001 0.00000 0.00010 0.00010 2.08849 A43 2.09715 0.00000 0.00000 -0.00002 -0.00002 2.09712 D1 -3.14149 -0.00001 0.00000 -0.00051 -0.00051 3.14118 D2 1.03152 0.00003 0.00000 -0.00013 -0.00013 1.03139 D3 -1.03133 -0.00004 0.00000 -0.00078 -0.00079 -1.03212 D4 1.05968 0.00007 0.00001 0.00088 0.00089 1.06057 D5 -1.05049 0.00011 0.00001 0.00126 0.00126 -1.04923 D6 -3.11334 0.00004 0.00000 0.00060 0.00061 -3.11273 D7 -1.05959 -0.00007 -0.00001 -0.00150 -0.00151 -1.06110 D8 3.11342 -0.00003 -0.00001 -0.00112 -0.00113 3.11229 D9 1.05057 -0.00010 -0.00001 -0.00178 -0.00179 1.04878 D10 3.14088 0.00001 0.00000 0.00269 0.00269 -3.13961 D11 -1.03978 -0.00001 0.00001 0.00285 0.00286 -1.03693 D12 1.03841 0.00002 0.00000 0.00233 0.00232 1.04073 D13 3.14142 0.00000 0.00000 0.00073 0.00073 -3.14103 D14 -1.04760 -0.00006 0.00000 0.00044 0.00044 -1.04716 D15 1.04723 0.00007 0.00000 0.00107 0.00107 1.04830 D16 -0.00162 0.00009 -0.00005 0.00517 0.00512 0.00350 D17 -3.14151 -0.00004 0.00000 0.00340 0.00340 -3.13811 D18 1.05928 0.00002 0.00001 0.00278 0.00278 1.06206 D19 -1.06057 -0.00001 0.00001 0.00257 0.00258 -1.05799 D20 3.14095 0.00000 0.00001 0.00267 0.00267 -3.13956 D21 -3.13659 -0.00003 0.00044 -0.00684 -0.00640 3.14020 D22 0.00673 -0.00017 0.00049 -0.00863 -0.00814 -0.00141 D23 -3.14020 -0.00003 0.00012 -0.00211 -0.00199 3.14099 D24 -3.14091 -0.00001 0.00005 -0.00040 -0.00035 -3.14126 D25 0.00062 -0.00001 0.00003 -0.00134 -0.00131 -0.00069 D26 3.14150 0.00001 -0.00001 0.00019 0.00018 -3.14150 D27 -0.00002 0.00000 0.00001 0.00111 0.00112 0.00109 D28 0.00001 0.00000 0.00000 0.00015 0.00016 0.00017 D29 -3.14152 0.00000 0.00002 0.00107 0.00110 -3.14042 D30 -0.00012 0.00000 -0.00002 -0.00120 -0.00123 -0.00135 D31 -3.14142 -0.00001 0.00001 -0.00067 -0.00066 3.14110 D32 3.14137 0.00001 -0.00004 -0.00117 -0.00121 3.14016 D33 0.00008 0.00000 -0.00001 -0.00064 -0.00064 -0.00057 D34 -3.14143 -0.00001 0.00002 0.00025 0.00027 -3.14115 D35 -0.00004 0.00000 0.00001 0.00012 0.00013 0.00009 D36 0.00010 0.00000 0.00000 -0.00068 -0.00068 -0.00058 D37 3.14149 0.00000 -0.00002 -0.00081 -0.00083 3.14066 D38 -0.00002 0.00000 0.00000 0.00036 0.00036 0.00033 D39 3.14145 0.00001 -0.00002 -0.00100 -0.00103 3.14042 D40 -3.14142 0.00000 0.00002 0.00049 0.00050 -3.14092 D41 0.00005 0.00000 -0.00001 -0.00087 -0.00088 -0.00083 D42 -0.00013 0.00000 -0.00001 -0.00044 -0.00045 -0.00058 D43 3.14145 0.00000 -0.00001 -0.00049 -0.00051 3.14095 D44 3.14159 0.00000 0.00001 0.00092 0.00094 -3.14066 D45 -0.00002 0.00000 0.00001 0.00087 0.00088 0.00087 D46 0.00020 -0.00001 0.00002 0.00086 0.00089 0.00109 D47 3.14149 0.00000 -0.00001 0.00033 0.00032 -3.14137 D48 -3.14138 -0.00001 0.00003 0.00091 0.00094 -3.14044 D49 -0.00008 0.00000 0.00000 0.00037 0.00037 0.00029 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.053664 0.001800 NO RMS Displacement 0.014097 0.001200 NO Predicted change in Energy=-1.012444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 20:19:49 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.265897 0.764078 0.002201 2 6 0 5.640810 0.111709 0.000367 3 8 0 3.313894 -0.318951 0.000180 4 8 0 6.581757 1.161252 0.001767 5 6 0 7.917288 0.700027 -0.000437 6 6 0 2.009077 -0.065046 -0.001134 7 16 0 1.347203 1.477069 -0.005475 8 16 0 1.100683 -1.567296 0.002285 9 80 0 -1.084604 -0.414059 0.001641 10 6 0 -3.155246 1.835878 -0.000916 11 6 0 -3.017255 0.440082 0.001292 12 6 0 -4.168290 -0.362028 0.002000 13 6 0 -5.436870 0.225059 0.001223 14 6 0 -5.567225 1.615330 -0.000664 15 6 0 -4.425697 2.419237 -0.001075 16 1 0 4.115543 1.386727 -0.884398 17 1 0 4.116191 1.383151 0.891398 18 1 0 5.753303 -0.529036 -0.890192 19 1 0 5.754079 -0.532240 0.888505 20 1 0 8.137110 0.097941 -0.896505 21 1 0 8.137539 0.090662 0.890598 22 1 0 8.561294 1.582882 0.002995 23 1 0 -2.277152 2.476240 -0.002597 24 1 0 -4.088897 -1.445769 0.002830 25 1 0 -6.322059 -0.406193 0.000673 26 1 0 -6.554388 2.070154 -0.001873 27 1 0 -4.520418 3.502259 -0.002335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521833 0.000000 3 O 1.441966 2.366434 0.000000 4 O 2.349671 1.409582 3.587469 0.000000 5 C 3.651954 2.351270 4.714823 1.412932 0.000000 6 C 2.404308 3.636033 1.329292 4.734260 5.957542 7 S 3.004528 4.505475 2.663380 5.244078 6.615878 8 S 3.931143 4.840642 2.540998 6.122675 7.183792 9 Hg 5.478674 6.745935 4.399526 7.826538 9.070571 10 C 7.498141 8.963446 6.818582 9.760346 11.130641 11 C 7.290355 8.664290 6.376486 9.626064 10.937633 12 C 8.509032 9.820533 7.482308 10.857435 12.132154 13 C 9.717727 11.078260 8.767657 12.055034 13.362602 14 C 9.869900 11.308446 9.089319 12.157466 13.515543 15 C 8.847789 10.327597 8.209686 11.079106 12.462142 16 H 1.093780 2.175986 2.081935 2.630273 3.963106 17 H 1.093771 2.175997 2.082091 2.630532 3.963630 18 H 2.163536 1.102862 2.605306 2.083026 2.642932 19 H 2.163484 1.102856 2.605594 2.083092 2.643516 20 H 4.029603 2.652561 4.923541 2.087258 1.101711 21 H 4.028939 2.650775 4.922213 2.087256 1.101716 22 H 4.372743 3.270105 5.581415 2.023942 1.092790 23 H 6.763358 8.263483 6.250832 8.955975 10.348022 24 H 8.642107 9.853576 7.488060 10.984508 12.196431 25 H 10.652433 11.974074 9.636347 12.998667 14.282252 26 H 10.898826 12.351452 10.153364 13.167552 14.536391 27 H 9.203096 10.711974 8.716541 11.346304 12.749472 6 7 8 9 10 6 C 0.000000 7 S 1.678158 0.000000 8 S 1.755547 3.054340 0.000000 9 Hg 3.113307 3.080601 2.470918 0.000000 10 C 5.503066 4.516725 5.449269 3.057741 0.000000 11 C 5.051650 4.485965 4.581155 2.112983 1.402602 12 C 6.184502 5.814034 5.405067 3.084125 2.420136 13 C 7.451596 6.898638 6.778800 4.398942 2.792946 14 C 7.760413 6.915812 7.388513 4.920602 2.422042 15 C 6.897679 5.849280 6.814201 4.380694 1.397982 16 H 2.706474 2.905921 4.312985 5.573996 7.338028 17 H 2.708103 2.912130 4.311490 5.574039 7.339958 18 H 3.876202 4.921474 4.849884 6.896779 9.259907 19 H 3.877470 4.925148 4.848796 6.896962 9.261486 20 H 6.195244 6.985611 7.286436 9.279484 11.460358 21 H 6.194956 6.988114 7.283904 9.278626 11.461569 22 H 6.756274 7.214872 8.098416 9.850438 11.719272 23 H 4.982961 3.759561 5.268774 3.126663 1.086791 24 H 6.252335 6.172053 5.191003 3.176508 3.411880 25 H 8.338117 7.897106 7.513006 5.237460 3.880153 26 H 8.825645 7.923818 8.475327 6.007484 3.407206 27 H 7.440427 6.207284 7.569490 5.209835 2.154187 11 12 13 14 15 11 C 0.000000 12 C 1.402948 0.000000 13 C 2.429150 1.397844 0.000000 14 C 2.807768 2.422184 1.396371 0.000000 15 C 2.429150 2.793153 2.415966 1.396192 0.000000 16 H 7.249648 8.512681 9.663456 9.725701 8.648649 17 H 7.250360 8.512891 9.664086 9.727191 8.650656 18 H 8.868857 9.963027 11.250922 11.556121 10.634608 19 H 8.869547 9.963346 11.251582 11.557449 10.636278 20 H 11.195667 12.346730 13.604227 13.817156 12.806808 21 H 11.195641 12.346172 13.604176 13.818087 12.808288 22 H 11.634810 12.877305 14.063864 14.128557 13.013895 23 H 2.166497 3.410600 3.879645 3.400846 2.149302 24 H 2.169067 1.086645 2.146788 3.399382 3.879654 25 H 3.411438 2.154222 1.087216 2.157853 3.402828 26 H 3.894670 3.407197 2.157135 1.086902 2.157124 27 H 3.411222 3.880300 3.402930 2.157848 1.087157 16 17 18 19 20 16 H 0.000000 17 H 1.775800 0.000000 18 H 2.520405 3.083936 0.000000 19 H 3.083897 2.520200 1.778700 0.000000 20 H 4.223046 4.584337 2.464888 3.043391 0.000000 21 H 4.583322 4.223951 3.039706 2.463512 1.787118 22 H 4.537692 4.537410 3.625299 3.624684 1.787200 23 H 6.544552 6.547436 8.620193 8.622395 10.719712 24 H 8.724852 8.724438 9.925059 9.924875 12.355853 25 H 10.627391 10.627898 12.108802 12.109386 14.495745 26 H 10.728157 10.729920 12.610478 12.612041 14.850256 27 H 8.934950 8.937583 11.071990 11.074117 13.137805 21 22 23 24 25 21 H 0.000000 22 H 1.787213 0.000000 23 H 10.721687 10.875203 0.000000 24 H 12.354533 13.007693 4.320255 0.000000 25 H 14.495475 15.015679 4.966860 2.463277 0.000000 26 H 14.851518 15.123535 4.296470 4.294226 2.487223 27 H 13.140022 13.221771 2.466770 4.966811 4.303709 26 27 26 H 0.000000 27 H 2.487561 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.176577 0.660544 -0.002795 2 6 0 -5.557094 0.020123 -0.000133 3 8 0 -3.233998 -0.430693 0.000814 4 8 0 -6.488906 1.077780 -0.003073 5 6 0 -7.828386 0.628155 -0.000308 6 6 0 -1.927029 -0.188108 0.001856 7 16 0 -1.251811 1.348216 0.004070 8 16 0 -1.031693 -1.698180 0.000611 9 80 0 1.163510 -0.563932 -0.000224 10 6 0 3.253579 1.667971 -0.000697 11 6 0 3.103493 0.273422 -0.000950 12 6 0 4.247531 -0.538638 -0.000453 13 6 0 5.521152 0.037431 -0.000419 14 6 0 5.663556 1.426521 -0.000480 15 6 0 4.529040 2.240293 -0.001277 16 1 0 -4.020878 1.283114 0.882936 17 1 0 -4.021462 1.277043 -0.892853 18 1 0 -5.675186 -0.618368 0.891319 19 1 0 -5.675893 -0.624071 -0.887372 20 1 0 -8.053467 0.029260 0.896593 21 1 0 -8.053863 0.019468 -0.890498 22 1 0 -8.464714 1.516554 -0.005025 23 1 0 2.381070 2.315923 0.000024 24 1 0 4.158745 -1.621649 0.000238 25 1 0 6.400835 -0.601470 0.001078 26 1 0 6.654624 1.872770 0.000153 27 1 0 4.633146 3.322454 -0.001535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614150 0.1138397 0.1046236 Leave Link 202 at Mon Feb 11 20:19:51 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1258.5263991550 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 20:19:53 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2898 LenP2D= 11288. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 262 262 262 262. Leave Link 302 at Mon Feb 11 20:19:58 2008, MaxMem= 222822400 cpu: 2.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 20:20:00 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 9938.15466779019 Leave Link 401 at Mon Feb 11 20:20:15 2008, MaxMem= 222822400 cpu: 13.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1488.87228923175 DIIS: error= 1.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1488.87228923175 IErMin= 1 ErrMin= 1.08D-03 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 1.59D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.173 Goal= None Shift= 0.000 GapD= 0.173 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.24D-05 MaxDP=1.94D-03 OVMax= 3.31D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.24D-05 CP: 1.00D+00 E= -1488.87253976102 Delta-E= -0.000250529275 Rises=F Damp=F DIIS: error= 9.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1488.87253976102 IErMin= 2 ErrMin= 9.36D-05 ErrMax= 9.36D-05 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 1.59D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-01 0.106D+01 Coeff: -0.560D-01 0.106D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=5.75D-04 DE=-2.51D-04 OVMax= 8.77D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 1.06D+00 E= -1488.87253863754 Delta-E= 0.000001123487 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1488.87253976102 IErMin= 2 ErrMin= 9.36D-05 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 3.58D-06 BMatP= 1.89D-06 IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01 Coeff-Com: -0.420D-01 0.663D+00 0.379D+00 Coeff-En: 0.000D+00 0.598D+00 0.402D+00 Coeff: -0.186D-01 0.627D+00 0.391D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=6.55D-04 DE= 1.12D-06 OVMax= 8.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.49D-06 CP: 1.00D+00 1.08D+00 3.12D-01 E= -1488.87254245226 Delta-E= -0.000003814725 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1488.87254245226 IErMin= 4 ErrMin= 4.72D-05 ErrMax= 4.72D-05 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 1.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.196D+00 0.247D+00 0.572D+00 Coeff: -0.142D-01 0.196D+00 0.247D+00 0.572D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=1.88D-04 DE=-3.81D-06 OVMax= 2.44D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 1.08D+00 4.43D-01 6.61D-01 E= -1488.87254279385 Delta-E= -0.000000341593 Rises=F Damp=F DIIS: error= 9.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.87254279385 IErMin= 5 ErrMin= 9.67D-06 ErrMax= 9.67D-06 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 3.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02 0.330D-01 0.100D+00 0.326D+00 0.544D+00 Coeff: -0.315D-02 0.330D-01 0.100D+00 0.326D+00 0.544D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.48D-07 MaxDP=3.28D-05 DE=-3.42D-07 OVMax= 6.13D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.73D-07 CP: 1.00D+00 1.08D+00 4.42D-01 7.27D-01 7.65D-01 E= -1488.87254281458 Delta-E= -0.000000020728 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.87254281458 IErMin= 6 ErrMin= 4.18D-06 ErrMax= 4.18D-06 EMaxC= 1.00D-01 BMatC= 4.32D-09 BMatP= 2.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-04-0.843D-02 0.291D-01 0.127D+00 0.343D+00 0.510D+00 Coeff: 0.583D-04-0.843D-02 0.291D-01 0.127D+00 0.343D+00 0.510D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=1.10D-05 DE=-2.07D-08 OVMax= 2.36D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.57D-07 CP: 1.00D+00 1.08D+00 4.48D-01 7.41D-01 7.90D-01 CP: 5.50D-01 E= -1488.87254281888 Delta-E= -0.000000004293 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.87254281888 IErMin= 7 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 4.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-03-0.810D-02 0.893D-02 0.477D-01 0.154D+00 0.289D+00 Coeff-Com: 0.508D+00 Coeff: 0.311D-03-0.810D-02 0.893D-02 0.477D-01 0.154D+00 0.289D+00 Coeff: 0.508D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=9.44D-08 MaxDP=5.53D-06 DE=-4.29D-09 OVMax= 7.12D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.68D-08 CP: 1.00D+00 1.08D+00 4.49D-01 7.44D-01 7.91D-01 CP: 6.04D-01 5.73D-01 E= -1488.87254281920 Delta-E= -0.000000000330 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87254281920 IErMin= 8 ErrMin= 4.15D-07 ErrMax= 4.15D-07 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 3.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.323D-02 0.104D-02 0.862D-02 0.352D-01 0.823D-01 Coeff-Com: 0.280D+00 0.596D+00 Coeff: 0.160D-03-0.323D-02 0.104D-02 0.862D-02 0.352D-01 0.823D-01 Coeff: 0.280D+00 0.596D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=1.10D-06 DE=-3.30D-10 OVMax= 2.08D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.03D-08 CP: 1.00D+00 1.08D+00 4.49D-01 7.44D-01 7.96D-01 CP: 5.96D-01 6.60D-01 7.45D-01 E= -1488.87254281928 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87254281928 IErMin= 9 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 6.32D-12 BMatP= 3.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.449D-04-0.668D-03-0.481D-03-0.125D-02-0.971D-03 0.618D-02 Coeff-Com: 0.883D-01 0.350D+00 0.559D+00 Coeff: 0.449D-04-0.668D-03-0.481D-03-0.125D-02-0.971D-03 0.618D-02 Coeff: 0.883D-01 0.350D+00 0.559D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=4.68D-07 DE=-7.91D-11 OVMax= 7.44D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 6.36D-09 CP: 1.00D+00 1.08D+00 4.49D-01 7.44D-01 7.96D-01 CP: 6.04D-01 6.68D-01 8.14D-01 7.29D-01 E= -1488.87254281929 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.87254281929 IErMin=10 ErrMin= 3.25D-08 ErrMax= 3.25D-08 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 6.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-05 0.155D-04-0.333D-03-0.156D-02-0.421D-02-0.608D-02 Coeff-Com: 0.126D-01 0.109D+00 0.280D+00 0.610D+00 Coeff: 0.531D-05 0.155D-04-0.333D-03-0.156D-02-0.421D-02-0.608D-02 Coeff: 0.126D-01 0.109D+00 0.280D+00 0.610D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.50D-09 MaxDP=1.78D-07 DE=-2.73D-12 OVMax= 1.55D-07 SCF Done: E(RB+HF-LYP) = -1488.87254282 A.U. after 10 cycles Convg = 0.3497D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378890588449D+03 PE=-5.984294172640D+03 EE= 1.858004642217D+03 Leave Link 502 at Mon Feb 11 20:25:40 2008, MaxMem= 222822400 cpu: 323.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2898 LenP2D= 11288. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 20:25:45 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 20:25:47 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 20:27:58 2008, MaxMem= 222822400 cpu: 129.0 (Enter D:\g03w\l716.exe) Dipole =-1.50472470D-01-2.28384410D-01-7.95773640D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178298 0.000454336 -0.000132790 2 6 -0.000025936 -0.000101649 -0.000013591 3 8 -0.000198970 -0.000466017 0.000084498 4 8 0.000257208 -0.000150074 0.000028789 5 6 -0.000251182 0.000037988 0.000002602 6 6 0.000069122 -0.000382372 -0.000000533 7 16 -0.000204682 0.000542668 0.000029554 8 16 -0.000195320 -0.000123433 -0.000005451 9 80 0.000214526 0.000026715 -0.000025068 10 6 -0.000040083 -0.000007384 0.000067847 11 6 -0.000220944 -0.000087457 -0.000073812 12 6 -0.000093651 0.000131943 0.000035823 13 6 0.000077018 0.000220453 -0.000119460 14 6 0.000177466 -0.000130086 0.000064186 15 6 -0.000012692 -0.000195983 -0.000081849 16 1 0.000174100 -0.000093678 0.000111403 17 1 0.000123515 -0.000107657 -0.000086019 18 1 -0.000049627 0.000211100 0.000124592 19 1 -0.000021360 0.000206903 -0.000121133 20 1 0.000009241 0.000026168 0.000052591 21 1 0.000014994 0.000041509 -0.000051183 22 1 -0.000010100 -0.000031742 -0.000003622 23 1 -0.000044463 -0.000013392 0.000037723 24 1 -0.000004792 0.000047546 0.000023364 25 1 0.000031578 0.000017010 0.000041846 26 1 0.000040579 -0.000030327 0.000021988 27 1 0.000006156 -0.000043090 -0.000012294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542668 RMS 0.000147667 Leave Link 716 at Mon Feb 11 20:28:00 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000618946 RMS 0.000115264 Search for a local minimum. Step number 13 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 8 9 11 10 12 13 Trust test= 6.56D-01 RLast= 2.15D-02 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00233 0.00457 0.00479 0.00480 0.00484 Eigenvalues --- 0.00490 0.00532 0.00595 0.00625 0.00630 Eigenvalues --- 0.00721 0.01813 0.04691 0.05213 0.05289 Eigenvalues --- 0.05733 0.05772 0.09541 0.09959 0.10055 Eigenvalues --- 0.10612 0.11004 0.12619 0.13363 0.13374 Eigenvalues --- 0.15312 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16034 0.17156 0.19078 Eigenvalues --- 0.20106 0.21401 0.21921 0.21992 0.22001 Eigenvalues --- 0.22120 0.23279 0.23604 0.24789 0.24879 Eigenvalues --- 0.25032 0.25109 0.25554 0.27325 0.27902 Eigenvalues --- 0.27914 0.28010 0.28025 0.28093 0.28181 Eigenvalues --- 0.28793 0.28949 0.29217 0.29223 0.29341 Eigenvalues --- 0.29723 0.29783 0.30047 0.30210 0.31213 Eigenvalues --- 0.31587 0.32082 0.41644 0.42339 0.50590 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.69105383D-06. Quartic linear search produced a step of -0.24537. Iteration 1 RMS(Cart)= 0.00984670 RMS(Int)= 0.00004531 Iteration 2 RMS(Cart)= 0.00005937 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87585 -0.00017 0.00007 -0.00062 -0.00055 2.87530 R2 2.72492 0.00062 0.00036 0.00134 0.00171 2.72663 R3 2.06694 -0.00017 -0.00009 -0.00025 -0.00035 2.06660 R4 2.06693 -0.00015 -0.00009 -0.00021 -0.00029 2.06663 R5 2.66372 -0.00005 -0.00019 0.00015 -0.00004 2.66368 R6 2.08411 -0.00023 -0.00012 -0.00036 -0.00048 2.08363 R7 2.08410 -0.00022 -0.00011 -0.00034 -0.00046 2.08364 R8 2.51200 0.00019 0.00025 0.00027 0.00053 2.51252 R9 2.67005 -0.00025 -0.00026 -0.00023 -0.00049 2.66957 R10 2.08193 -0.00005 0.00006 -0.00020 -0.00014 2.08179 R11 2.08194 -0.00006 0.00006 -0.00022 -0.00016 2.08179 R12 2.06507 -0.00003 0.00003 -0.00011 -0.00007 2.06500 R13 3.17126 0.00058 0.00085 0.00061 0.00145 3.17271 R14 3.31750 0.00018 -0.00022 0.00102 0.00080 3.31830 R15 4.66936 -0.00014 0.00019 -0.00145 -0.00126 4.66810 R16 3.99296 0.00005 0.00036 -0.00042 -0.00006 3.99290 R17 2.65053 -0.00013 -0.00009 -0.00012 -0.00021 2.65033 R18 2.64180 -0.00020 -0.00014 -0.00025 -0.00039 2.64141 R19 2.05374 -0.00004 -0.00002 -0.00006 -0.00008 2.05366 R20 2.65119 -0.00011 -0.00005 -0.00015 -0.00020 2.65099 R21 2.64154 -0.00015 -0.00008 -0.00021 -0.00029 2.64125 R22 2.05346 -0.00005 -0.00003 -0.00006 -0.00008 2.05338 R23 2.63876 -0.00029 -0.00018 -0.00037 -0.00056 2.63820 R24 2.05454 -0.00004 0.00000 -0.00007 -0.00007 2.05447 R25 2.63842 -0.00023 -0.00013 -0.00030 -0.00044 2.63798 R26 2.05395 -0.00005 -0.00001 -0.00008 -0.00009 2.05386 R27 2.05443 -0.00004 0.00000 -0.00007 -0.00008 2.05435 A1 1.84887 0.00008 0.00013 0.00017 0.00030 1.84917 A2 1.94684 -0.00014 -0.00025 -0.00041 -0.00066 1.94618 A3 1.94686 -0.00012 -0.00026 -0.00048 -0.00074 1.94613 A4 1.91311 0.00008 0.00033 0.00041 0.00074 1.91385 A5 1.91334 0.00002 0.00025 -0.00004 0.00021 1.91355 A6 1.89437 0.00008 -0.00018 0.00036 0.00018 1.89455 A7 1.85867 0.00016 0.00022 0.00018 0.00040 1.85906 A8 1.92003 -0.00008 -0.00005 -0.00025 -0.00030 1.91973 A9 1.91997 -0.00005 -0.00002 -0.00015 -0.00018 1.91979 A10 1.94475 -0.00005 -0.00001 -0.00012 -0.00013 1.94462 A11 1.94485 -0.00007 -0.00004 -0.00026 -0.00030 1.94455 A12 1.87609 0.00009 -0.00010 0.00059 0.00049 1.87658 A13 2.09971 -0.00002 0.00026 -0.00025 0.00001 2.09972 A14 1.96916 -0.00002 0.00019 -0.00030 -0.00012 1.96905 A15 1.94793 0.00003 0.00027 -0.00026 0.00001 1.94795 A16 1.94793 0.00003 0.00027 -0.00024 0.00003 1.94795 A17 1.86849 0.00000 0.00022 -0.00030 -0.00009 1.86840 A18 1.89193 -0.00002 -0.00033 0.00041 0.00007 1.89200 A19 1.90338 -0.00002 -0.00021 0.00021 0.00000 1.90337 A20 1.90339 -0.00002 -0.00022 0.00019 -0.00002 1.90336 A21 2.16841 -0.00007 -0.00007 0.00014 0.00007 2.16848 A22 1.92246 0.00006 0.00048 -0.00071 -0.00023 1.92224 A23 2.19231 0.00001 -0.00041 0.00057 0.00016 2.19247 A24 1.62907 -0.00015 -0.00070 0.00056 -0.00014 1.62894 A25 3.07215 0.00004 -0.00330 0.00617 0.00287 3.07502 A26 2.09979 -0.00002 0.00000 -0.00007 -0.00008 2.09972 A27 2.10235 0.00002 0.00005 0.00003 0.00008 2.10243 A28 2.08104 -0.00001 -0.00005 0.00005 0.00000 2.08103 A29 2.08548 -0.00020 0.00055 -0.00157 -0.00102 2.08446 A30 2.11683 0.00023 -0.00053 0.00158 0.00105 2.11788 A31 2.08087 -0.00003 -0.00002 -0.00001 -0.00003 2.08084 A32 2.09954 -0.00002 -0.00003 -0.00001 -0.00004 2.09949 A33 2.10628 0.00001 0.00006 -0.00006 0.00000 2.10629 A34 2.07736 0.00001 -0.00003 0.00007 0.00004 2.07740 A35 2.09773 0.00001 0.00003 -0.00002 0.00001 2.09774 A36 2.08867 -0.00001 -0.00005 0.00006 0.00000 2.08867 A37 2.09679 0.00000 0.00002 -0.00003 -0.00002 2.09677 A38 2.09087 0.00002 0.00000 0.00007 0.00007 2.09094 A39 2.09603 -0.00002 -0.00002 -0.00005 -0.00006 2.09597 A40 2.09628 0.00000 0.00002 -0.00002 -0.00001 2.09627 A41 2.09757 0.00003 0.00002 0.00005 0.00006 2.09763 A42 2.08849 -0.00002 -0.00003 -0.00002 -0.00004 2.08845 A43 2.09712 -0.00001 0.00001 -0.00003 -0.00002 2.09710 D1 3.14118 0.00003 0.00012 0.00115 0.00127 -3.14073 D2 1.03139 0.00003 0.00003 0.00132 0.00136 1.03274 D3 -1.03212 0.00001 0.00019 0.00085 0.00104 -1.03108 D4 1.06057 -0.00004 -0.00022 0.00077 0.00056 1.06113 D5 -1.04923 -0.00003 -0.00031 0.00095 0.00064 -1.04859 D6 -3.11273 -0.00006 -0.00015 0.00048 0.00033 -3.11240 D7 -1.06110 0.00003 0.00037 0.00094 0.00131 -1.05979 D8 3.11229 0.00004 0.00028 0.00111 0.00139 3.11368 D9 1.04878 0.00001 0.00044 0.00064 0.00108 1.04986 D10 -3.13961 -0.00002 -0.00066 -0.00588 -0.00654 3.13704 D11 -1.03693 -0.00009 -0.00070 -0.00604 -0.00675 -1.04367 D12 1.04073 0.00006 -0.00057 -0.00538 -0.00595 1.03478 D13 -3.14103 0.00000 -0.00018 -0.00132 -0.00150 3.14066 D14 -1.04716 -0.00002 -0.00011 -0.00158 -0.00169 -1.04884 D15 1.04830 0.00001 -0.00026 -0.00110 -0.00136 1.04694 D16 0.00350 -0.00006 -0.00126 -0.00845 -0.00970 -0.00620 D17 -3.13811 -0.00007 -0.00083 -0.00851 -0.00935 3.13573 D18 1.06206 -0.00001 -0.00068 -0.00449 -0.00517 1.05689 D19 -1.05799 -0.00002 -0.00063 -0.00466 -0.00529 -1.06328 D20 -3.13956 -0.00001 -0.00066 -0.00456 -0.00522 3.13840 D21 3.14020 0.00004 0.00157 -0.00167 -0.00010 3.14010 D22 -0.00141 0.00002 0.00200 -0.00173 0.00026 -0.00115 D23 3.14099 0.00001 0.00049 0.00048 0.00097 -3.14122 D24 -3.14126 -0.00001 0.00009 -0.00124 -0.00115 3.14077 D25 -0.00069 0.00002 0.00032 0.00194 0.00226 0.00157 D26 -3.14150 -0.00001 -0.00004 -0.00012 -0.00017 3.14151 D27 0.00109 -0.00003 -0.00027 -0.00324 -0.00351 -0.00242 D28 0.00017 0.00000 -0.00004 -0.00022 -0.00026 -0.00009 D29 -3.14042 -0.00003 -0.00027 -0.00334 -0.00360 3.13916 D30 -0.00135 0.00003 0.00030 0.00519 0.00549 0.00414 D31 3.14110 0.00001 0.00016 0.00069 0.00086 -3.14123 D32 3.14016 0.00003 0.00030 0.00528 0.00558 -3.13744 D33 -0.00057 0.00001 0.00016 0.00079 0.00094 0.00038 D34 -3.14115 -0.00001 -0.00007 -0.00176 -0.00183 3.14020 D35 0.00009 0.00001 -0.00003 0.00028 0.00025 0.00033 D36 -0.00058 0.00002 0.00017 0.00141 0.00158 0.00099 D37 3.14066 0.00003 0.00020 0.00345 0.00366 -3.13887 D38 0.00033 -0.00001 -0.00009 -0.00151 -0.00160 -0.00127 D39 3.14042 0.00003 0.00025 0.00454 0.00480 -3.13797 D40 -3.14092 -0.00002 -0.00012 -0.00352 -0.00365 3.13862 D41 -0.00083 0.00001 0.00022 0.00253 0.00275 0.00192 D42 -0.00058 0.00002 0.00011 0.00342 0.00353 0.00295 D43 3.14095 0.00002 0.00012 0.00335 0.00348 -3.13876 D44 -3.14066 -0.00002 -0.00023 -0.00266 -0.00289 3.13963 D45 0.00087 -0.00002 -0.00022 -0.00273 -0.00295 -0.00208 D46 0.00109 -0.00003 -0.00022 -0.00525 -0.00547 -0.00438 D47 -3.14137 0.00000 -0.00008 -0.00073 -0.00081 3.14100 D48 -3.14044 -0.00003 -0.00023 -0.00519 -0.00542 3.13733 D49 0.00029 0.00000 -0.00009 -0.00067 -0.00076 -0.00047 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.032621 0.001800 NO RMS Displacement 0.009859 0.001200 NO Predicted change in Energy=-3.779921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 20:28:02 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.263958 0.763555 -0.008777 2 6 0 5.639424 0.113092 0.000605 3 8 0 3.312407 -0.321065 -0.004184 4 8 0 6.579441 1.163435 -0.002616 5 6 0 7.915059 0.703341 0.006609 6 6 0 2.007068 -0.068385 -0.005223 7 16 0 1.343270 1.473746 -0.003105 8 16 0 1.100276 -1.572095 -0.008530 9 80 0 -1.085659 -0.421519 -0.005472 10 6 0 -3.150782 1.832147 0.000729 11 6 0 -3.016742 0.436080 -0.003085 12 6 0 -4.169967 -0.362692 -0.002373 13 6 0 -5.436702 0.227992 0.000893 14 6 0 -5.563025 1.618334 0.005000 15 6 0 -4.419441 2.418903 0.002263 16 1 0 4.117083 1.377979 -0.901449 17 1 0 4.110940 1.390487 0.874136 18 1 0 5.756222 -0.534508 -0.884110 19 1 0 5.749593 -0.523020 0.894464 20 1 0 8.138622 0.088885 -0.879995 21 1 0 8.132497 0.106916 0.906940 22 1 0 8.558313 1.586679 -0.000092 23 1 0 -2.270967 2.470073 0.002536 24 1 0 -4.093664 -1.446610 -0.002725 25 1 0 -6.323672 -0.400679 0.004837 26 1 0 -6.548850 2.075908 0.010199 27 1 0 -4.511137 3.502141 0.004877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521544 0.000000 3 O 1.442869 2.367176 0.000000 4 O 2.349767 1.409561 3.588489 0.000000 5 C 3.651630 2.350946 4.715287 1.412674 0.000000 6 C 2.405345 3.636891 1.329570 4.735396 5.958192 7 S 3.005798 4.506477 2.664366 5.245358 6.616799 8 S 3.932448 4.841881 2.541382 6.124085 7.184644 9 Hg 5.479307 6.746301 4.399213 7.827250 9.070743 10 C 7.491352 8.956722 6.812427 9.753176 11.123268 11 C 7.288063 8.662190 6.374276 9.623709 10.935072 12 C 8.508793 9.820923 7.482490 10.857202 12.131957 13 C 9.715437 11.076722 8.766322 12.052500 13.360221 14 C 9.864098 11.303125 9.084858 12.150986 13.509107 15 C 8.839780 10.319764 8.202983 11.070304 12.453235 16 H 1.093596 2.175124 2.083108 2.630045 3.962869 17 H 1.093615 2.175099 2.082910 2.629400 3.961830 18 H 2.162874 1.102610 2.606158 2.082722 2.643148 19 H 2.162921 1.102615 2.605422 2.082674 2.642251 20 H 4.028303 2.649913 4.922140 2.086983 1.101637 21 H 4.029306 2.652715 4.924082 2.086985 1.101634 22 H 4.372539 3.269766 5.582028 2.023629 1.092751 23 H 6.754079 8.254069 6.242160 8.946343 10.338109 24 H 8.644924 9.857265 7.491111 10.987607 12.199664 25 H 10.651457 11.974124 9.636412 12.997571 14.281468 26 H 10.892173 12.345313 10.148402 13.159969 14.528889 27 H 9.192515 10.701381 8.707745 11.334484 12.737489 6 7 8 9 10 6 C 0.000000 7 S 1.678928 0.000000 8 S 1.755970 3.055523 0.000000 9 Hg 3.112823 3.080865 2.470252 0.000000 10 C 5.496861 4.508322 5.446140 3.056761 0.000000 11 C 5.049075 4.481791 4.580680 2.112952 1.402492 12 C 6.184044 5.811049 5.407232 3.084871 2.419931 13 C 7.449671 6.893470 6.780301 4.399259 2.792623 14 C 7.755736 6.907813 7.387733 4.920154 2.421703 15 C 6.891058 5.839707 6.811421 4.379744 1.397776 16 H 2.710600 2.917230 4.312931 5.577588 7.337715 17 H 2.707001 2.904562 4.315101 5.573304 7.327381 18 H 3.878900 4.927819 4.849852 6.898992 9.258440 19 H 3.875902 4.920202 4.850990 6.894987 9.249986 20 H 6.195637 6.990250 7.283998 9.279691 11.457107 21 H 6.195454 6.984985 7.287613 9.278262 11.450329 22 H 6.757075 7.215928 8.099398 9.850841 11.711668 23 H 4.974477 3.749054 5.263509 3.125112 1.086751 24 H 6.254474 6.171606 5.195458 3.177879 3.411640 25 H 8.337371 7.892752 7.515810 5.238065 3.879789 26 H 8.820542 7.915069 8.474515 6.006983 3.406812 27 H 7.432076 6.195847 7.565448 5.208562 2.153941 11 12 13 14 15 11 C 0.000000 12 C 1.402842 0.000000 13 C 2.428894 1.397689 0.000000 14 C 2.807374 2.421803 1.396076 0.000000 15 C 2.428823 2.792764 2.415557 1.395960 0.000000 16 H 7.251599 8.515484 9.664962 9.725426 8.647106 17 H 7.244602 8.509720 9.657713 9.715601 8.636272 18 H 8.870351 9.966755 11.253718 11.556409 10.632610 19 H 8.864202 9.961310 11.247029 11.547807 10.623567 20 H 11.195162 12.348098 13.604585 13.815121 12.802824 21 H 11.191158 12.344959 13.599954 13.808157 12.795111 22 H 11.632101 12.876691 14.060813 14.121374 13.004410 23 H 2.166411 3.410393 3.879279 3.400457 2.149083 24 H 2.168937 1.086601 2.146638 3.398966 3.879220 25 H 3.411161 2.154052 1.087179 2.157545 3.402374 26 H 3.894226 3.406759 2.156793 1.086854 2.156871 27 H 3.410866 3.879869 3.402461 2.157591 1.087115 16 17 18 19 20 16 H 0.000000 17 H 1.775640 0.000000 18 H 2.518866 3.082854 0.000000 19 H 3.082886 2.519346 1.778623 0.000000 20 H 4.223151 4.581852 2.462614 3.038190 0.000000 21 H 4.583604 4.221558 3.044006 2.464794 1.787037 22 H 4.536576 4.536727 3.623898 3.624909 1.787108 23 H 6.543473 6.530998 8.616810 8.607178 10.714872 24 H 8.729397 8.725453 9.931214 9.927117 12.359457 25 H 10.629880 10.622857 12.113297 12.106615 14.497606 26 H 10.727550 10.716683 12.610664 12.601112 14.847981 27 H 8.931946 8.919355 11.068129 11.057841 13.132011 21 22 23 24 25 21 H 0.000000 22 H 1.787099 0.000000 23 H 10.706752 10.865252 0.000000 24 H 12.357991 13.010510 4.320030 0.000000 25 H 14.493181 15.014097 4.966452 2.463121 0.000000 26 H 14.839913 15.115085 4.296010 4.293744 2.486809 27 H 13.122605 13.209070 2.466481 4.966335 4.303172 26 27 26 H 0.000000 27 H 2.487256 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.175611 0.661808 -0.007120 2 6 0 5.556391 0.022728 0.003918 3 8 0 3.233030 -0.430601 0.000288 4 8 0 6.487721 1.080769 -0.002029 5 6 0 7.827085 0.631722 0.008362 6 6 0 1.925654 -0.188689 -0.001382 7 16 0 1.249170 1.347920 -0.003233 8 16 0 1.031283 -1.699824 -0.000794 9 80 0 -1.164058 -0.567296 -0.000669 10 6 0 -3.247683 1.669285 -0.000251 11 6 0 -3.102142 0.274365 -0.000465 12 6 0 -4.248747 -0.533878 0.002328 13 6 0 -5.520306 0.046353 0.004090 14 6 0 -5.658081 1.435614 0.004611 15 6 0 -4.521133 2.245569 -0.000211 16 1 0 4.023683 1.272696 -0.901372 17 1 0 4.017428 1.289734 0.874175 18 1 0 5.678525 -0.626169 -0.879125 19 1 0 5.671793 -0.610146 0.899413 20 1 0 8.055708 0.016843 -0.876658 21 1 0 8.049426 0.039435 0.910225 22 1 0 8.463038 1.520310 -0.000629 23 1 0 -2.373154 2.314442 -0.000104 24 1 0 -4.163514 -1.617128 0.004772 25 1 0 -6.402066 -0.589593 0.009671 26 1 0 -6.647643 1.885061 0.008646 27 1 0 -4.621752 3.328018 -0.000390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559793 0.1139231 0.1046565 Leave Link 202 at Mon Feb 11 20:28:04 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1258.6048475752 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 20:28:06 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11292. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 262 262 262 262. Leave Link 302 at Mon Feb 11 20:28:11 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 20:28:13 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 9938.12379249368 Leave Link 401 at Mon Feb 11 20:28:28 2008, MaxMem= 222822400 cpu: 13.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1475.65110749616 DIIS: error= 1.11D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1475.65110749616 IErMin= 1 ErrMin= 1.11D-01 ErrMax= 1.11D-01 EMaxC= 1.00D-01 BMatC= 3.79D+00 BMatP= 3.79D+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 Recover alternate guess density for next cycle. RMSDP=8.56D-02 MaxDP=6.94D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.53D-02 CP: 7.89D-01 E= -1374.90789432611 Delta-E= 100.743213170051 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.46D+00 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1475.65110749616 IErMin= 1 ErrMin= 1.11D-01 ErrMax= 1.46D+00 EMaxC= 1.00D+00 BMatC= 2.15D+02 BMatP= 3.79D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D+00 0.431D-02 Coeff: 0.996D+00 0.431D-02 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=2.19D-02 MaxDP=7.39D-01 DE= 1.01D+02 OVMax= 9.69D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-02 CP: 5.98D-01 4.94D-02 E= -1487.40510748458 Delta-E= -112.497213158475 Rises=F Damp=F DIIS: error= 7.27D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1487.40510748458 IErMin= 3 ErrMin= 7.27D-02 ErrMax= 7.27D-02 EMaxC= 1.00D+00 BMatC= 1.50D+00 BMatP= 3.79D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D+00 0.259D-02 0.696D+00 Coeff: 0.302D+00 0.259D-02 0.696D+00 Gap= 0.383 Goal= None Shift= 0.000 RMSDP=1.10D-02 MaxDP=4.53D-01 DE=-1.12D+02 OVMax= 8.30D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.06D-02 CP: 6.07D-01 4.95D-02 8.28D-01 E= -1485.68412430205 Delta-E= 1.720983182529 Rises=F Damp=F DIIS: error= 9.05D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1487.40510748458 IErMin= 3 ErrMin= 7.27D-02 ErrMax= 9.05D-02 EMaxC= 1.00D+00 BMatC= 2.80D+00 BMatP= 1.50D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-01 0.267D-02 0.562D+00 0.373D+00 Coeff: 0.628D-01 0.267D-02 0.562D+00 0.373D+00 Gap= -0.184 Goal= None Shift= 0.000 RMSDP=8.96D-03 MaxDP=4.21D-01 DE= 1.72D+00 OVMax= 7.34D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.32D-03 CP: 5.94D-01 5.07D-02 9.36D-01 2.83D-01 E= -1488.67490692562 Delta-E= -2.990782623568 Rises=F Damp=F DIIS: error= 2.71D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.67490692562 IErMin= 5 ErrMin= 2.71D-02 ErrMax= 2.71D-02 EMaxC= 1.00D+00 BMatC= 1.60D-01 BMatP= 1.50D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02 0.294D-03 0.199D+00 0.160D+00 0.641D+00 Coeff: -0.149D-02 0.294D-03 0.199D+00 0.160D+00 0.641D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.36D-03 MaxDP=2.77D-01 DE=-2.99D+00 OVMax= 2.34D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.82D-03 CP: 5.91D-01 5.09D-02 9.32D-01 3.60D-01 6.23D-01 E= -1488.74950591243 Delta-E= -0.074598986813 Rises=F Damp=F DIIS: error= 2.65D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.74950591243 IErMin= 6 ErrMin= 2.65D-02 ErrMax= 2.65D-02 EMaxC= 1.00D+00 BMatC= 1.03D-01 BMatP= 1.60D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-02-0.305D-03 0.267D-01 0.973D-02 0.432D+00 0.534D+00 Coeff: -0.171D-02-0.305D-03 0.267D-01 0.973D-02 0.432D+00 0.534D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.74D-03 MaxDP=1.08D-01 DE=-7.46D-02 OVMax= 1.59D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 8.54D-04 CP: 5.88D-01 5.11D-02 9.35D-01 3.19D-01 7.74D-01 CP: 5.41D-01 E= -1488.86035459537 Delta-E= -0.110848682939 Rises=F Damp=F DIIS: error= 5.64D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.86035459537 IErMin= 7 ErrMin= 5.64D-03 ErrMax= 5.64D-03 EMaxC= 1.00D+00 BMatC= 1.12D-02 BMatP= 1.03D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.953D-03-0.245D-04 0.383D-02-0.662D-02 0.200D+00 0.318D+00 Coeff-Com: 0.486D+00 Coeff: -0.953D-03-0.245D-04 0.383D-02-0.662D-02 0.200D+00 0.318D+00 Coeff: 0.486D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.75D-04 MaxDP=1.87D-02 DE=-1.11D-01 OVMax= 2.57D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 2.16D-04 CP: 5.89D-01 5.10D-02 9.34D-01 3.25D-01 7.81D-01 CP: 6.00D-01 5.56D-01 E= -1488.87214866866 Delta-E= -0.011794073285 Rises=F Damp=F DIIS: error= 7.92D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87214866866 IErMin= 8 ErrMin= 7.92D-04 ErrMax= 7.92D-04 EMaxC= 1.00D+00 BMatC= 3.69D-04 BMatP= 1.12D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.321D-03 0.761D-04 0.295D-02-0.386D-02 0.390D-01 0.653D-01 Coeff-Com: 0.175D+00 0.722D+00 Coeff: -0.321D-03 0.761D-04 0.295D-02-0.386D-02 0.390D-01 0.653D-01 Coeff: 0.175D+00 0.722D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=3.24D-03 DE=-1.18D-02 OVMax= 6.70D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 9.10D-05 CP: 5.90D-01 5.10D-02 9.35D-01 3.23D-01 7.81D-01 CP: 5.97D-01 5.62D-01 7.80D-01 E= -1488.87244149096 Delta-E= -0.000292822309 Rises=F Damp=F DIIS: error= 4.40D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87244149096 IErMin= 9 ErrMin= 4.40D-04 ErrMax= 4.40D-04 EMaxC= 1.00D+00 BMatC= 9.58D-05 BMatP= 3.69D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-04 0.701D-05 0.207D-02-0.114D-02 0.218D-02 0.136D-02 Coeff-Com: 0.433D-01 0.401D+00 0.551D+00 Coeff: -0.671D-04 0.701D-05 0.207D-02-0.114D-02 0.218D-02 0.136D-02 Coeff: 0.433D-01 0.401D+00 0.551D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.89D-05 MaxDP=2.34D-03 DE=-2.93D-04 OVMax= 3.68D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.80D-05 CP: 5.89D-01 5.10D-02 9.35D-01 3.23D-01 7.82D-01 CP: 5.92D-01 5.71D-01 8.49D-01 6.33D-01 E= -1488.87253046286 Delta-E= -0.000088971899 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.87253046286 IErMin=10 ErrMin= 2.16D-04 ErrMax= 2.16D-04 EMaxC= 1.00D+00 BMatC= 1.14D-05 BMatP= 9.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-04-0.952D-05 0.104D-02-0.364D-03-0.141D-02-0.419D-02 Coeff-Com: 0.102D-01 0.173D+00 0.314D+00 0.508D+00 Coeff: -0.320D-04-0.952D-05 0.104D-02-0.364D-03-0.141D-02-0.419D-02 Coeff: 0.102D-01 0.173D+00 0.314D+00 0.508D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=9.27D-04 DE=-8.90D-05 OVMax= 1.42D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 5.89D-01 5.10D-02 9.35D-01 3.23D-01 7.81D-01 CP: 5.92D-01 5.74D-01 8.51D-01 6.93D-01 6.13D-01 E= -1488.87254111175 Delta-E= -0.000010648890 Rises=F Damp=F DIIS: error= 8.74D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1488.87254111175 IErMin=11 ErrMin= 8.74D-05 ErrMax= 8.74D-05 EMaxC= 1.00D+00 BMatC= 1.30D-06 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-04-0.220D-05 0.373D-03-0.101D-03-0.107D-02-0.241D-02 Coeff-Com: -0.732D-04 0.491D-01 0.105D+00 0.291D+00 0.558D+00 Coeff: -0.155D-04-0.220D-05 0.373D-03-0.101D-03-0.107D-02-0.241D-02 Coeff: -0.732D-04 0.491D-01 0.105D+00 0.291D+00 0.558D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.88D-06 MaxDP=2.27D-04 DE=-1.06D-05 OVMax= 4.78D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.74D-06 CP: 5.89D-01 5.10D-02 9.35D-01 3.23D-01 7.81D-01 CP: 5.92D-01 5.73D-01 8.56D-01 6.82D-01 6.87D-01 CP: 6.52D-01 E= -1488.87254236318 Delta-E= -0.000001251423 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.87254236318 IErMin=12 ErrMin= 2.64D-05 ErrMax= 2.64D-05 EMaxC= 1.00D+00 BMatC= 1.78D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-05 0.925D-06 0.114D-03-0.265D-04-0.513D-03-0.952D-03 Coeff-Com: -0.152D-02 0.936D-02 0.263D-01 0.116D+00 0.333D+00 0.518D+00 Coeff: -0.593D-05 0.925D-06 0.114D-03-0.265D-04-0.513D-03-0.952D-03 Coeff: -0.152D-02 0.936D-02 0.263D-01 0.116D+00 0.333D+00 0.518D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=8.71D-05 DE=-1.25D-06 OVMax= 1.32D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 5.89D-01 5.10D-02 9.35D-01 3.23D-01 7.81D-01 CP: 5.92D-01 5.73D-01 8.57D-01 6.84D-01 6.90D-01 CP: 7.27D-01 6.74D-01 E= -1488.87254254295 Delta-E= -0.000000179770 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1488.87254254295 IErMin=13 ErrMin= 5.08D-06 ErrMax= 5.08D-06 EMaxC= 1.00D+00 BMatC= 1.22D-08 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-06 0.343D-06 0.124D-04 0.420D-06-0.139D-03-0.154D-03 Coeff-Com: -0.828D-03-0.993D-03 0.109D-02 0.228D-01 0.970D-01 0.249D+00 Coeff-Com: 0.632D+00 Coeff: -0.254D-06 0.343D-06 0.124D-04 0.420D-06-0.139D-03-0.154D-03 Coeff: -0.828D-03-0.993D-03 0.109D-02 0.228D-01 0.970D-01 0.249D+00 Coeff: 0.632D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.33D-07 MaxDP=2.35D-05 DE=-1.80D-07 OVMax= 3.56D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.33D-07 CP: 5.89D-01 5.10D-02 9.35D-01 3.23D-01 7.81D-01 CP: 5.92D-01 5.73D-01 8.57D-01 6.86D-01 6.95D-01 CP: 7.30D-01 7.44D-01 7.23D-01 E= -1488.87254255581 Delta-E= -0.000000012862 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1488.87254255581 IErMin=14 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D+00 BMatC= 1.62D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-06-0.227D-07-0.542D-05 0.224D-05-0.450D-04 0.306D-05 Coeff-Com: -0.367D-03-0.138D-02-0.162D-02 0.272D-02 0.263D-01 0.858D-01 Coeff-Com: 0.326D+00 0.563D+00 Coeff: 0.226D-06-0.227D-07-0.542D-05 0.224D-05-0.450D-04 0.306D-05 Coeff: -0.367D-03-0.138D-02-0.162D-02 0.272D-02 0.263D-01 0.858D-01 Coeff: 0.326D+00 0.563D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=9.33D-06 DE=-1.29D-08 OVMax= 1.50D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 5.89D-01 5.10D-02 9.35D-01 3.23D-01 7.81D-01 CP: 5.92D-01 5.73D-01 8.57D-01 6.86D-01 6.95D-01 CP: 7.33D-01 7.40D-01 7.91D-01 7.67D-01 E= -1488.87254255740 Delta-E= -0.000000001589 Rises=F Damp=F DIIS: error= 8.16D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1488.87254255740 IErMin=15 ErrMin= 8.16D-07 ErrMax= 8.16D-07 EMaxC= 1.00D+00 BMatC= 1.99D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-06-0.193D-07-0.490D-05 0.142D-05-0.140D-04 0.186D-04 Coeff-Com: -0.953D-04-0.421D-03-0.689D-03-0.932D-03 0.331D-02 0.128D-01 Coeff-Com: 0.849D-01 0.280D+00 0.621D+00 Coeff: 0.178D-06-0.193D-07-0.490D-05 0.142D-05-0.140D-04 0.186D-04 Coeff: -0.953D-04-0.421D-03-0.689D-03-0.932D-03 0.331D-02 0.128D-01 Coeff: 0.849D-01 0.280D+00 0.621D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.58D-08 MaxDP=2.39D-06 DE=-1.59D-09 OVMax= 5.69D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 5.03D-08 CP: 5.89D-01 5.10D-02 9.35D-01 3.23D-01 7.81D-01 CP: 5.92D-01 5.73D-01 8.57D-01 6.86D-01 6.95D-01 CP: 7.34D-01 7.43D-01 8.00D-01 8.34D-01 7.37D-01 E= -1488.87254255750 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 3.91D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1488.87254255750 IErMin=16 ErrMin= 3.91D-07 ErrMax= 3.91D-07 EMaxC= 1.00D+00 BMatC= 3.51D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.975D-07-0.234D-08-0.211D-05 0.487D-06-0.435D-05 0.948D-05 Coeff-Com: -0.984D-06 0.573D-04-0.932D-05-0.640D-03-0.836D-03-0.402D-02 Coeff-Com: 0.322D-02 0.865D-01 0.369D+00 0.547D+00 Coeff: 0.975D-07-0.234D-08-0.211D-05 0.487D-06-0.435D-05 0.948D-05 Coeff: -0.984D-06 0.573D-04-0.932D-05-0.640D-03-0.836D-03-0.402D-02 Coeff: 0.322D-02 0.865D-01 0.369D+00 0.547D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=9.30D-07 DE=-9.91D-11 OVMax= 2.08D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 5.89D-01 5.10D-02 9.35D-01 3.23D-01 7.81D-01 CP: 5.92D-01 5.73D-01 8.57D-01 6.86D-01 6.95D-01 CP: 7.34D-01 7.43D-01 8.02D-01 8.47D-01 8.24D-01 CP: 7.67D-01 E= -1488.87254255750 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.47D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1488.87254255750 IErMin=17 ErrMin= 9.47D-08 ErrMax= 9.47D-08 EMaxC= 1.00D+00 BMatC= 2.51D-12 BMatP= 3.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-07-0.134D-09-0.406D-06 0.788D-07-0.706D-06 0.120D-05 Coeff-Com: 0.123D-04 0.802D-04 0.746D-04-0.171D-03-0.602D-03-0.346D-02 Coeff-Com: -0.125D-01-0.735D-02 0.689D-01 0.251D+00 0.704D+00 Coeff: 0.191D-07-0.134D-09-0.406D-06 0.788D-07-0.706D-06 0.120D-05 Coeff: 0.123D-04 0.802D-04 0.746D-04-0.171D-03-0.602D-03-0.346D-02 Coeff: -0.125D-01-0.735D-02 0.689D-01 0.251D+00 0.704D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=6.59D-07 DE=-9.09D-13 OVMax= 6.89D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 6.18D-09 CP: 5.89D-01 5.10D-02 9.35D-01 3.23D-01 7.81D-01 CP: 5.92D-01 5.73D-01 8.57D-01 6.86D-01 6.95D-01 CP: 7.34D-01 7.44D-01 8.03D-01 8.54D-01 8.45D-01 CP: 8.24D-01 7.76D-01 E= -1488.87254255729 Delta-E= 0.000000000206 Rises=F Damp=F DIIS: error= 4.30D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1488.87254255750 IErMin=18 ErrMin= 4.30D-08 ErrMax= 4.30D-08 EMaxC= 1.00D+00 BMatC= 3.85D-13 BMatP= 2.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.605D-08 0.176D-09-0.650D-07 0.382D-08-0.197D-06-0.867D-07 Coeff-Com: 0.589D-05 0.345D-04 0.339D-04-0.478D-04-0.193D-03-0.132D-02 Coeff-Com: -0.613D-02-0.953D-02 0.846D-02 0.901D-01 0.391D+00 0.528D+00 Coeff: 0.605D-08 0.176D-09-0.650D-07 0.382D-08-0.197D-06-0.867D-07 Coeff: 0.589D-05 0.345D-04 0.339D-04-0.478D-04-0.193D-03-0.132D-02 Coeff: -0.613D-02-0.953D-02 0.846D-02 0.901D-01 0.391D+00 0.528D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.08D-09 MaxDP=1.01D-07 DE= 2.06D-10 OVMax= 2.38D-07 SCF Done: E(RB+HF-LYP) = -1488.87254256 A.U. after 18 cycles Convg = 0.3083D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378891306427D+03 PE=-5.984451206995D+03 EE= 1.858082510436D+03 Leave Link 502 at Mon Feb 11 20:38:46 2008, MaxMem= 222822400 cpu: 616.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11292. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 20:38:51 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 20:38:53 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 20:41:05 2008, MaxMem= 222822400 cpu: 130.0 (Enter D:\g03w\l716.exe) Dipole = 1.52924138D-01-2.28341823D-01 5.60663450D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045376 0.000262970 0.000219206 2 6 -0.000007941 -0.000159308 0.000007893 3 8 -0.000123013 -0.000029788 -0.000171354 4 8 0.000054395 -0.000049479 -0.000041032 5 6 -0.000144602 0.000054550 -0.000002898 6 6 0.000126064 -0.000133363 0.000048464 7 16 0.000018046 0.000047768 -0.000045999 8 16 -0.000024138 0.000018684 0.000031901 9 80 0.000131622 0.000109205 -0.000010025 10 6 0.000068108 0.000012658 -0.000224988 11 6 -0.000140571 -0.000156882 0.000182022 12 6 -0.000011214 0.000028765 -0.000057540 13 6 -0.000010330 0.000031827 0.000387648 14 6 -0.000003593 -0.000007347 -0.000253620 15 6 0.000000136 -0.000003933 0.000345760 16 1 -0.000037501 -0.000086541 -0.000002760 17 1 0.000048193 -0.000075487 -0.000042461 18 1 0.000023574 0.000075535 0.000032997 19 1 -0.000016261 0.000088654 -0.000033489 20 1 0.000036787 0.000008301 0.000010953 21 1 0.000028485 -0.000012234 -0.000014805 22 1 0.000023737 -0.000016399 0.000006045 23 1 -0.000014902 -0.000002197 -0.000089474 24 1 0.000001895 0.000016009 -0.000089214 25 1 0.000009937 -0.000004590 -0.000113312 26 1 0.000006724 -0.000008569 -0.000084265 27 1 0.000001739 -0.000008809 0.000004347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387648 RMS 0.000101917 Leave Link 716 at Mon Feb 11 20:41:07 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184727 RMS 0.000053955 Search for a local minimum. Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 8 9 11 10 12 14 13 Trust test=-6.93D-02 RLast= 2.63D-02 DXMaxT set to 7.50D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.52261. Iteration 1 RMS(Cart)= 0.00515787 RMS(Int)= 0.00001231 Iteration 2 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87530 0.00001 0.00029 0.00000 0.00029 2.87559 R2 2.72663 0.00003 -0.00089 0.00000 -0.00089 2.72574 R3 2.06660 -0.00004 0.00018 0.00000 0.00018 2.06678 R4 2.06663 -0.00008 0.00015 0.00000 0.00015 2.06679 R5 2.66368 -0.00002 0.00002 0.00000 0.00002 2.66371 R6 2.08363 -0.00007 0.00025 0.00000 0.00025 2.08388 R7 2.08364 -0.00008 0.00024 0.00000 0.00024 2.08388 R8 2.51252 -0.00017 -0.00027 0.00000 -0.00027 2.51225 R9 2.66957 -0.00006 0.00025 0.00000 0.00025 2.66982 R10 2.08179 0.00000 0.00007 0.00000 0.00007 2.08187 R11 2.08179 0.00000 0.00008 0.00000 0.00008 2.08187 R12 2.06500 0.00000 0.00004 0.00000 0.00004 2.06504 R13 3.17271 0.00004 -0.00076 0.00000 -0.00076 3.17195 R14 3.31830 -0.00005 -0.00042 0.00000 -0.00042 3.31788 R15 4.66810 -0.00002 0.00066 0.00000 0.00066 4.66876 R16 3.99290 0.00005 0.00003 0.00000 0.00003 3.99293 R17 2.65033 0.00000 0.00011 0.00000 0.00011 2.65043 R18 2.64141 -0.00001 0.00020 0.00000 0.00020 2.64162 R19 2.05366 -0.00001 0.00004 0.00000 0.00004 2.05370 R20 2.65099 -0.00002 0.00010 0.00000 0.00010 2.65109 R21 2.64125 0.00001 0.00015 0.00000 0.00015 2.64140 R22 2.05338 -0.00002 0.00004 0.00000 0.00004 2.05342 R23 2.63820 -0.00002 0.00029 0.00000 0.00029 2.63849 R24 2.05447 -0.00001 0.00004 0.00000 0.00004 2.05451 R25 2.63798 -0.00001 0.00023 0.00000 0.00023 2.63821 R26 2.05386 -0.00001 0.00005 0.00000 0.00005 2.05390 R27 2.05435 -0.00001 0.00004 0.00000 0.00004 2.05439 A1 1.84917 -0.00001 -0.00016 0.00000 -0.00016 1.84901 A2 1.94618 0.00001 0.00034 0.00000 0.00034 1.94653 A3 1.94613 -0.00002 0.00039 0.00000 0.00039 1.94651 A4 1.91385 -0.00005 -0.00039 0.00000 -0.00039 1.91347 A5 1.91355 0.00004 -0.00011 0.00000 -0.00011 1.91344 A6 1.89455 0.00004 -0.00009 0.00000 -0.00009 1.89446 A7 1.85906 0.00001 -0.00021 0.00000 -0.00021 1.85886 A8 1.91973 0.00002 0.00016 0.00000 0.00016 1.91989 A9 1.91979 -0.00002 0.00009 0.00000 0.00009 1.91988 A10 1.94462 -0.00004 0.00007 0.00000 0.00007 1.94469 A11 1.94455 0.00000 0.00016 0.00000 0.00016 1.94471 A12 1.87658 0.00003 -0.00026 0.00000 -0.00026 1.87633 A13 2.09972 -0.00018 0.00000 0.00000 0.00000 2.09971 A14 1.96905 0.00002 0.00006 0.00000 0.00006 1.96911 A15 1.94795 0.00004 -0.00001 0.00000 -0.00001 1.94794 A16 1.94795 0.00003 -0.00001 0.00000 -0.00001 1.94794 A17 1.86840 0.00003 0.00005 0.00000 0.00005 1.86845 A18 1.89200 -0.00004 -0.00004 0.00000 -0.00004 1.89197 A19 1.90337 -0.00004 0.00000 0.00000 0.00000 1.90337 A20 1.90336 -0.00003 0.00001 0.00000 0.00001 1.90338 A21 2.16848 -0.00011 -0.00004 0.00000 -0.00004 2.16844 A22 1.92224 0.00010 0.00012 0.00000 0.00012 1.92236 A23 2.19247 0.00001 -0.00008 0.00000 -0.00008 2.19239 A24 1.62894 -0.00006 0.00007 0.00000 0.00007 1.62901 A25 3.07502 -0.00013 -0.00150 0.00000 -0.00150 3.07352 A26 2.09972 0.00000 0.00004 0.00000 0.00004 2.09976 A27 2.10243 0.00001 -0.00004 0.00000 -0.00004 2.10239 A28 2.08103 -0.00001 0.00000 0.00000 0.00000 2.08104 A29 2.08446 -0.00016 0.00053 0.00000 0.00054 2.08499 A30 2.11788 0.00016 -0.00055 0.00000 -0.00055 2.11734 A31 2.08084 0.00000 0.00001 0.00000 0.00001 2.08086 A32 2.09949 -0.00001 0.00002 0.00000 0.00002 2.09952 A33 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A34 2.07740 0.00001 -0.00002 0.00000 -0.00002 2.07738 A35 2.09774 0.00001 -0.00001 0.00000 -0.00001 2.09773 A36 2.08867 -0.00001 0.00000 0.00000 0.00000 2.08867 A37 2.09677 0.00000 0.00001 0.00000 0.00001 2.09678 A38 2.09094 0.00000 -0.00004 0.00000 -0.00004 2.09090 A39 2.09597 0.00000 0.00003 0.00000 0.00003 2.09601 A40 2.09627 0.00000 0.00000 0.00000 0.00000 2.09628 A41 2.09763 0.00000 -0.00003 0.00000 -0.00003 2.09760 A42 2.08845 0.00000 0.00002 0.00000 0.00002 2.08847 A43 2.09710 0.00000 0.00001 0.00000 0.00001 2.09711 D1 -3.14073 -0.00004 -0.00066 0.00000 -0.00066 -3.14140 D2 1.03274 -0.00002 -0.00071 0.00000 -0.00071 1.03203 D3 -1.03108 -0.00005 -0.00055 0.00000 -0.00055 -1.03162 D4 1.06113 0.00003 -0.00029 0.00000 -0.00029 1.06084 D5 -1.04859 0.00005 -0.00033 0.00000 -0.00033 -1.04892 D6 -3.11240 0.00002 -0.00017 0.00000 -0.00017 -3.11258 D7 -1.05979 -0.00001 -0.00068 0.00000 -0.00068 -1.06048 D8 3.11368 0.00001 -0.00073 0.00000 -0.00073 3.11295 D9 1.04986 -0.00002 -0.00056 0.00000 -0.00056 1.04930 D10 3.13704 0.00004 0.00342 0.00000 0.00342 3.14045 D11 -1.04367 0.00001 0.00353 0.00000 0.00353 -1.04015 D12 1.03478 0.00005 0.00311 0.00000 0.00311 1.03789 D13 3.14066 -0.00001 0.00078 0.00000 0.00078 3.14144 D14 -1.04884 0.00001 0.00088 0.00000 0.00088 -1.04796 D15 1.04694 0.00002 0.00071 0.00000 0.00071 1.04765 D16 -0.00620 0.00012 0.00507 0.00000 0.00507 -0.00113 D17 3.13573 0.00009 0.00488 0.00000 0.00488 3.14061 D18 1.05689 0.00002 0.00270 0.00000 0.00270 1.05959 D19 -1.06328 0.00002 0.00276 0.00000 0.00276 -1.06052 D20 3.13840 0.00002 0.00273 0.00000 0.00273 3.14113 D21 3.14010 0.00002 0.00005 0.00000 0.00005 3.14015 D22 -0.00115 0.00000 -0.00014 0.00000 -0.00014 -0.00129 D23 -3.14122 -0.00001 -0.00051 0.00000 -0.00051 3.14146 D24 3.14077 0.00003 0.00060 0.00000 0.00060 3.14138 D25 0.00157 -0.00003 -0.00118 0.00000 -0.00118 0.00039 D26 3.14151 0.00001 0.00009 0.00000 0.00009 -3.14158 D27 -0.00242 0.00006 0.00184 0.00000 0.00184 -0.00059 D28 -0.00009 0.00000 0.00014 0.00000 0.00014 0.00004 D29 3.13916 0.00006 0.00188 0.00000 0.00188 3.14104 D30 0.00414 -0.00011 -0.00287 0.00000 -0.00287 0.00127 D31 -3.14123 0.00000 -0.00045 0.00000 -0.00045 3.14151 D32 -3.13744 -0.00010 -0.00292 0.00000 -0.00292 -3.14036 D33 0.00038 0.00000 -0.00049 0.00000 -0.00049 -0.00012 D34 3.14020 0.00003 0.00096 0.00000 0.00096 3.14116 D35 0.00033 -0.00002 -0.00013 0.00000 -0.00013 0.00021 D36 0.00099 -0.00003 -0.00082 0.00000 -0.00082 0.00017 D37 -3.13887 -0.00008 -0.00191 0.00000 -0.00191 -3.14078 D38 -0.00127 0.00004 0.00084 0.00000 0.00084 -0.00043 D39 -3.13797 -0.00008 -0.00251 0.00000 -0.00251 -3.14048 D40 3.13862 0.00009 0.00191 0.00000 0.00191 3.14053 D41 0.00192 -0.00003 -0.00144 0.00000 -0.00144 0.00048 D42 0.00295 -0.00009 -0.00185 0.00000 -0.00185 0.00111 D43 -3.13876 -0.00008 -0.00182 0.00000 -0.00182 -3.14058 D44 3.13963 0.00004 0.00151 0.00000 0.00151 3.14115 D45 -0.00208 0.00005 0.00154 0.00000 0.00154 -0.00054 D46 -0.00438 0.00012 0.00286 0.00000 0.00286 -0.00152 D47 3.14100 0.00001 0.00042 0.00000 0.00042 3.14142 D48 3.13733 0.00011 0.00283 0.00000 0.00283 3.14016 D49 -0.00047 0.00000 0.00040 0.00000 0.00040 -0.00008 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.017069 0.001800 NO RMS Displacement 0.005156 0.001200 NO Predicted change in Energy=-1.758606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 20:41:09 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.264971 0.763845 -0.003039 2 6 0 5.640153 0.112371 0.000481 3 8 0 3.313185 -0.319949 -0.001904 4 8 0 6.580657 1.162298 -0.000326 5 6 0 7.916236 0.701595 0.002925 6 6 0 2.008119 -0.066632 -0.003085 7 16 0 1.345323 1.475493 -0.004342 8 16 0 1.100492 -1.569585 -0.002876 9 80 0 -1.085107 -0.417622 -0.001750 10 6 0 -3.153121 1.834097 -0.000128 11 6 0 -3.017012 0.438168 -0.000795 12 6 0 -4.169093 -0.362351 -0.000088 13 6 0 -5.436794 0.226453 0.001063 14 6 0 -5.565230 1.616763 0.002038 15 6 0 -4.422718 2.419077 0.000519 16 1 0 4.116274 1.382575 -0.892548 17 1 0 4.113686 1.386678 0.883169 18 1 0 5.754700 -0.531654 -0.887297 19 1 0 5.751946 -0.527843 0.891360 20 1 0 8.137845 0.093587 -0.888649 21 1 0 8.135152 0.098392 0.898422 22 1 0 8.559876 1.584700 0.001519 23 1 0 -2.274206 2.473302 -0.000142 24 1 0 -4.091173 -1.446178 0.000177 25 1 0 -6.322838 -0.403566 0.002656 26 1 0 -6.551759 2.072902 0.003887 27 1 0 -4.515998 3.502204 0.001108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521695 0.000000 3 O 1.442397 2.366788 0.000000 4 O 2.349717 1.409572 3.587956 0.000000 5 C 3.651800 2.351115 4.715045 1.412809 0.000000 6 C 2.404803 3.636445 1.329425 4.734805 5.957857 7 S 3.005128 4.505962 2.663851 5.244695 6.616333 8 S 3.931772 4.841230 2.541181 6.123348 7.184195 9 Hg 5.478978 6.746112 4.399377 7.826882 9.070658 10 C 7.494901 8.960246 6.815646 9.756933 11.127139 11 C 7.289263 8.663293 6.375432 9.624947 10.936421 12 C 8.508923 9.820726 7.482398 10.857332 12.132071 13 C 9.716639 11.077535 8.767024 12.053835 13.361481 14 C 9.867135 11.305919 9.087196 12.154386 13.512492 15 C 8.843967 10.323869 8.206490 11.074916 12.457910 16 H 1.093692 2.175575 2.082495 2.630164 3.962993 17 H 1.093697 2.175569 2.082482 2.629991 3.962771 18 H 2.163220 1.102741 2.605712 2.082881 2.643035 19 H 2.163215 1.102741 2.605512 2.082892 2.642912 20 H 4.028983 2.651296 4.922873 2.087127 1.101676 21 H 4.029114 2.651700 4.923105 2.087127 1.101677 22 H 4.372646 3.269944 5.581708 2.023793 1.092771 23 H 6.758926 8.258999 6.246694 8.951386 10.343309 24 H 8.643458 9.855343 7.489521 10.985996 12.197984 25 H 10.651976 11.974112 9.636387 12.998158 14.281898 26 H 10.895657 12.348539 10.151005 13.163949 14.532837 27 H 9.198046 10.706931 8.712346 11.340675 12.743777 6 7 8 9 10 6 C 0.000000 7 S 1.678526 0.000000 8 S 1.755749 3.054905 0.000000 9 Hg 3.113076 3.080727 2.470600 0.000000 10 C 5.500106 4.512716 5.447778 3.057274 0.000000 11 C 5.050422 4.483974 4.580929 2.112968 1.402550 12 C 6.184286 5.812613 5.406102 3.084481 2.420039 13 C 7.450681 6.896176 6.779519 4.399094 2.792792 14 C 7.758186 6.911999 7.388145 4.920390 2.421882 15 C 6.894521 5.844713 6.812877 4.380241 1.397884 16 H 2.708443 2.911308 4.312969 5.575714 7.337873 17 H 2.707576 2.908504 4.313224 5.573690 7.333953 18 H 3.877493 4.924516 4.849862 6.897837 9.259218 19 H 3.876724 4.922800 4.849836 6.896019 9.256010 20 H 6.195438 6.987849 7.285265 9.279589 11.458829 21 H 6.195199 6.986643 7.285666 9.278457 11.456228 22 H 6.756659 7.215382 8.098886 9.850635 11.715652 23 H 4.978913 3.754547 5.266263 3.125923 1.086772 24 H 6.253361 6.171845 5.193133 3.177163 3.411766 25 H 8.337769 7.895037 7.514350 5.237752 3.879981 26 H 8.823217 7.919650 8.474946 6.007248 3.407020 27 H 7.436444 6.201828 7.567564 5.209228 2.154070 11 12 13 14 15 11 C 0.000000 12 C 1.402898 0.000000 13 C 2.429027 1.397769 0.000000 14 C 2.807581 2.422002 1.396230 0.000000 15 C 2.428994 2.792968 2.415771 1.396081 0.000000 16 H 7.250579 8.514021 9.664175 9.725566 8.647907 17 H 7.247614 8.511384 9.661051 9.721663 8.643790 18 H 8.869576 9.964812 11.252265 11.556272 10.633667 19 H 8.867003 9.962383 11.249422 11.552865 10.630227 20 H 11.195439 12.347394 13.604414 13.816210 12.804932 21 H 11.193516 12.345609 13.602183 13.813379 12.802028 22 H 11.633524 12.877021 14.062419 14.125142 13.009379 23 H 2.166456 3.410502 3.879471 3.400662 2.149197 24 H 2.169005 1.086624 2.146716 3.399184 3.879448 25 H 3.411307 2.154142 1.087199 2.157707 3.402613 26 H 3.894459 3.406989 2.156972 1.086879 2.157003 27 H 3.411053 3.880095 3.402707 2.157725 1.087137 16 17 18 19 20 16 H 0.000000 17 H 1.775723 0.000000 18 H 2.519670 3.083419 0.000000 19 H 3.083414 2.519792 1.778663 0.000000 20 H 4.223096 4.583152 2.463800 3.040908 0.000000 21 H 4.583457 4.222808 3.041760 2.464121 1.787079 22 H 4.537159 4.537084 3.624632 3.624793 1.787156 23 H 6.544028 6.539583 8.618592 8.615146 10.717429 24 H 8.727027 8.724933 9.928000 9.925953 12.357580 25 H 10.628582 10.625503 12.110960 12.108082 14.496653 26 H 10.727864 10.723607 12.610585 12.606849 14.849201 27 H 8.933508 8.928881 11.070163 11.066368 13.135071 21 22 23 24 25 21 H 0.000000 22 H 1.787158 0.000000 23 H 10.714586 10.870462 0.000000 24 H 12.356196 13.009046 4.320149 0.000000 25 H 14.494408 15.014939 4.966669 2.463204 0.000000 26 H 14.846018 15.119519 4.296254 4.293998 2.487026 27 H 13.131744 13.215722 2.466632 4.966585 4.303454 26 27 26 H 0.000000 27 H 2.487416 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.176116 0.661172 -0.001937 2 6 0 5.556762 0.021363 0.001942 3 8 0 3.233537 -0.430640 -0.000289 4 8 0 6.488345 1.079212 0.000640 5 6 0 7.827776 0.629833 0.004155 6 6 0 1.926373 -0.188379 -0.001631 7 16 0 1.250548 1.348080 -0.003670 8 16 0 1.031501 -1.698960 -0.000701 9 80 0 -1.163771 -0.565538 -0.000204 10 6 0 -3.250770 1.668597 0.000246 11 6 0 -3.102850 0.273869 0.000275 12 6 0 -4.248114 -0.536373 0.001349 13 6 0 -5.520754 0.041681 0.002175 14 6 0 -5.660953 1.430854 0.002456 15 6 0 -4.525274 2.242809 0.000570 16 1 0 4.022214 1.278179 -0.891757 17 1 0 4.019536 1.283141 0.883957 18 1 0 5.676784 -0.622109 -0.885513 19 1 0 5.673943 -0.617440 0.893142 20 1 0 8.054552 0.023281 -0.887112 21 1 0 8.051763 0.028948 0.899956 22 1 0 8.463918 1.518353 0.002328 23 1 0 -2.377297 2.315217 -0.000061 24 1 0 -4.161023 -1.619501 0.002154 25 1 0 -6.401433 -0.595815 0.004057 26 1 0 -6.651308 1.878627 0.004053 27 1 0 -4.627718 3.325108 0.000620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588234 0.1138793 0.1046392 Leave Link 202 at Mon Feb 11 20:41:11 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1258.5635473065 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 20:41:13 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11290. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 262 262 262 262. Leave Link 302 at Mon Feb 11 20:41:18 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 20:41:20 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Mon Feb 11 20:41:24 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1488.87247668899 DIIS: error= 3.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1488.87247668899 IErMin= 1 ErrMin= 3.87D-04 ErrMax= 3.87D-04 EMaxC= 1.00D-01 BMatC= 3.48D-05 BMatP= 3.48D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.48D-05 MaxDP=9.83D-04 OVMax= 2.08D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.48D-05 CP: 1.00D+00 E= -1488.87254391363 Delta-E= -0.000067224636 Rises=F Damp=F DIIS: error= 5.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1488.87254391363 IErMin= 2 ErrMin= 5.28D-05 ErrMax= 5.28D-05 EMaxC= 1.00D-01 BMatC= 4.07D-07 BMatP= 3.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.800D-01 0.108D+01 Coeff: -0.800D-01 0.108D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.31D-06 MaxDP=1.54D-04 DE=-6.72D-05 OVMax= 2.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.01D-06 CP: 1.00D+00 1.10D+00 E= -1488.87254435981 Delta-E= -0.000000446184 Rises=F Damp=F DIIS: error= 3.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1488.87254435981 IErMin= 3 ErrMin= 3.35D-05 ErrMax= 3.35D-05 EMaxC= 1.00D-01 BMatC= 2.90D-07 BMatP= 4.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-01 0.589D+00 0.458D+00 Coeff: -0.477D-01 0.589D+00 0.458D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=1.40D-04 DE=-4.46D-07 OVMax= 2.89D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 1.11D+00 4.64D-01 E= -1488.87254461313 Delta-E= -0.000000253318 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1488.87254461313 IErMin= 4 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 5.20D-08 BMatP= 2.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.148D+00 0.300D+00 0.565D+00 Coeff: -0.130D-01 0.148D+00 0.300D+00 0.565D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=6.94D-05 DE=-2.53D-07 OVMax= 1.05D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.16D-07 CP: 1.00D+00 1.11D+00 6.10D-01 6.38D-01 E= -1488.87254466548 Delta-E= -0.000000052351 Rises=F Damp=F DIIS: error= 4.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.87254466548 IErMin= 5 ErrMin= 4.21D-06 ErrMax= 4.21D-06 EMaxC= 1.00D-01 BMatC= 3.54D-09 BMatP= 5.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-02 0.378D-01 0.131D+00 0.312D+00 0.522D+00 Coeff: -0.357D-02 0.378D-01 0.131D+00 0.312D+00 0.522D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=2.43D-05 DE=-5.24D-08 OVMax= 3.47D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.18D-07 CP: 1.00D+00 1.11D+00 6.14D-01 7.04D-01 5.35D-01 E= -1488.87254466890 Delta-E= -0.000000003417 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.87254466890 IErMin= 6 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 6.12D-10 BMatP= 3.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-03 0.259D-02 0.402D-01 0.115D+00 0.328D+00 0.515D+00 Coeff: -0.433D-03 0.259D-02 0.402D-01 0.115D+00 0.328D+00 0.515D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=6.30D-06 DE=-3.42D-09 OVMax= 1.07D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.28D-08 CP: 1.00D+00 1.11D+00 6.17D-01 7.02D-01 6.31D-01 CP: 5.04D-01 E= -1488.87254466953 Delta-E= -0.000000000629 Rises=F Damp=F DIIS: error= 4.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.87254466953 IErMin= 7 ErrMin= 4.39D-07 ErrMax= 4.39D-07 EMaxC= 1.00D-01 BMatC= 5.61D-11 BMatP= 6.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-03-0.274D-02 0.810D-02 0.304D-01 0.129D+00 0.296D+00 Coeff-Com: 0.539D+00 Coeff: 0.130D-03-0.274D-02 0.810D-02 0.304D-01 0.129D+00 0.296D+00 Coeff: 0.539D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.15D-08 MaxDP=2.09D-06 DE=-6.29D-10 OVMax= 3.49D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 6.17D-01 7.04D-01 6.37D-01 CP: 5.66D-01 4.92D-01 E= -1488.87254466958 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87254466958 IErMin= 8 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D-01 BMatC= 8.18D-12 BMatP= 5.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-03-0.200D-02 0.757D-04 0.477D-02 0.396D-01 0.121D+00 Coeff-Com: 0.330D+00 0.506D+00 Coeff: 0.127D-03-0.200D-02 0.757D-04 0.477D-02 0.396D-01 0.121D+00 Coeff: 0.330D+00 0.506D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=7.62D-07 DE=-4.87D-11 OVMax= 1.20D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.91D-09 CP: 1.00D+00 1.11D+00 6.17D-01 7.04D-01 6.37D-01 CP: 5.77D-01 5.91D-01 5.12D-01 E= -1488.87254466974 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 5.53D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87254466974 IErMin= 9 ErrMin= 5.53D-08 ErrMax= 5.53D-08 EMaxC= 1.00D-01 BMatC= 7.09D-13 BMatP= 8.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.610D-04-0.895D-03-0.752D-03-0.157D-03 0.107D-01 0.425D-01 Coeff-Com: 0.142D+00 0.294D+00 0.512D+00 Coeff: 0.610D-04-0.895D-03-0.752D-03-0.157D-03 0.107D-01 0.425D-01 Coeff: 0.142D+00 0.294D+00 0.512D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.64D-09 MaxDP=1.17D-07 DE=-1.66D-10 OVMax= 3.10D-07 SCF Done: E(RB+HF-LYP) = -1488.87254467 A.U. after 9 cycles Convg = 0.3637D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378890925174D+03 PE=-5.984368528608D+03 EE= 1.858041511458D+03 Leave Link 502 at Mon Feb 11 20:46:14 2008, MaxMem= 222822400 cpu: 288.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11290. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 20:46:19 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 20:46:22 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 20:48:33 2008, MaxMem= 222822400 cpu: 130.0 (Enter D:\g03w\l716.exe) Dipole = 1.51648344D-01-2.28372164D-01 3.09574083D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071101 0.000362263 0.000034955 2 6 -0.000017307 -0.000129389 -0.000003560 3 8 -0.000162732 -0.000257107 -0.000037173 4 8 0.000160394 -0.000101876 -0.000004041 5 6 -0.000200247 0.000046034 -0.000000084 6 6 0.000096677 -0.000263311 0.000022727 7 16 -0.000097868 0.000306050 -0.000006066 8 16 -0.000113700 -0.000055668 0.000012200 9 80 0.000175000 0.000066095 -0.000017953 10 6 0.000011447 0.000002035 -0.000071942 11 6 -0.000182586 -0.000120226 0.000048424 12 6 -0.000054169 0.000082729 -0.000008619 13 6 0.000034969 0.000130666 0.000122773 14 6 0.000091362 -0.000071738 -0.000087785 15 6 -0.000006821 -0.000104343 0.000122270 16 1 0.000072869 -0.000089885 0.000057209 17 1 0.000087584 -0.000092298 -0.000065139 18 1 -0.000014847 0.000146620 0.000080456 19 1 -0.000018905 0.000150339 -0.000079483 20 1 0.000022273 0.000017669 0.000032630 21 1 0.000021378 0.000015619 -0.000034024 22 1 0.000006019 -0.000024459 0.000001008 23 1 -0.000030404 -0.000008172 -0.000023022 24 1 -0.000001538 0.000032491 -0.000030354 25 1 0.000021499 0.000006688 -0.000032232 26 1 0.000024536 -0.000020084 -0.000028795 27 1 0.000004017 -0.000026742 -0.000004380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362263 RMS 0.000100195 Leave Link 716 at Mon Feb 11 20:48:35 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000336771 RMS 0.000069663 Search for a local minimum. Step number 15 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 8 9 11 10 12 14 13 15 Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00235 0.00448 0.00478 0.00480 0.00484 Eigenvalues --- 0.00525 0.00575 0.00621 0.00624 0.00711 Eigenvalues --- 0.01561 0.01838 0.04948 0.05212 0.05247 Eigenvalues --- 0.05449 0.05755 0.09538 0.09971 0.10056 Eigenvalues --- 0.10618 0.10869 0.12707 0.13371 0.13418 Eigenvalues --- 0.15350 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16036 0.17151 0.19098 Eigenvalues --- 0.19983 0.21010 0.21864 0.21946 0.22001 Eigenvalues --- 0.22009 0.22673 0.23472 0.24058 0.24921 Eigenvalues --- 0.25012 0.25046 0.25518 0.25979 0.27900 Eigenvalues --- 0.27914 0.27940 0.28029 0.28071 0.28097 Eigenvalues --- 0.28363 0.28856 0.29186 0.29218 0.29224 Eigenvalues --- 0.29654 0.29736 0.29790 0.30219 0.30450 Eigenvalues --- 0.31316 0.32106 0.40508 0.41940 0.50421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.32187381D-06. Quartic linear search produced a step of 0.04638. Iteration 1 RMS(Cart)= 0.00451283 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87559 -0.00008 -0.00001 -0.00061 -0.00062 2.87497 R2 2.72574 0.00034 0.00004 0.00205 0.00209 2.72783 R3 2.06678 -0.00011 -0.00001 -0.00051 -0.00051 2.06626 R4 2.06679 -0.00012 -0.00001 -0.00052 -0.00053 2.06626 R5 2.66371 -0.00004 0.00000 -0.00005 -0.00005 2.66366 R6 2.08388 -0.00015 -0.00001 -0.00069 -0.00070 2.08318 R7 2.08388 -0.00015 -0.00001 -0.00068 -0.00069 2.08319 R8 2.51225 0.00002 0.00001 0.00027 0.00028 2.51253 R9 2.66982 -0.00016 -0.00001 -0.00065 -0.00066 2.66916 R10 2.08187 -0.00003 0.00000 -0.00020 -0.00020 2.08167 R11 2.08187 -0.00003 0.00000 -0.00020 -0.00021 2.08166 R12 2.06504 -0.00002 0.00000 -0.00011 -0.00011 2.06493 R13 3.17195 0.00032 0.00003 0.00172 0.00175 3.17371 R14 3.31788 0.00007 0.00002 0.00065 0.00066 3.31855 R15 4.66876 -0.00008 -0.00003 -0.00114 -0.00117 4.66759 R16 3.99293 0.00005 0.00000 0.00013 0.00013 3.99306 R17 2.65043 -0.00007 0.00000 -0.00023 -0.00023 2.65020 R18 2.64162 -0.00011 -0.00001 -0.00047 -0.00048 2.64114 R19 2.05370 -0.00003 0.00000 -0.00012 -0.00012 2.05358 R20 2.65109 -0.00007 0.00000 -0.00029 -0.00029 2.65080 R21 2.64140 -0.00007 -0.00001 -0.00034 -0.00034 2.64106 R22 2.05342 -0.00003 0.00000 -0.00013 -0.00014 2.05329 R23 2.63849 -0.00016 -0.00001 -0.00067 -0.00068 2.63781 R24 2.05451 -0.00002 0.00000 -0.00011 -0.00011 2.05440 R25 2.63821 -0.00012 -0.00001 -0.00051 -0.00052 2.63769 R26 2.05390 -0.00003 0.00000 -0.00014 -0.00014 2.05376 R27 2.05439 -0.00003 0.00000 -0.00012 -0.00012 2.05427 A1 1.84901 0.00003 0.00001 0.00017 0.00018 1.84920 A2 1.94653 -0.00007 -0.00001 -0.00073 -0.00074 1.94578 A3 1.94651 -0.00007 -0.00002 -0.00073 -0.00074 1.94577 A4 1.91347 0.00001 0.00002 0.00027 0.00028 1.91375 A5 1.91344 0.00003 0.00000 0.00029 0.00029 1.91374 A6 1.89446 0.00006 0.00000 0.00073 0.00073 1.89519 A7 1.85886 0.00009 0.00001 0.00037 0.00038 1.85923 A8 1.91989 -0.00003 -0.00001 -0.00023 -0.00024 1.91965 A9 1.91988 -0.00004 0.00000 -0.00023 -0.00024 1.91964 A10 1.94469 -0.00004 0.00000 -0.00042 -0.00042 1.94427 A11 1.94471 -0.00004 -0.00001 -0.00047 -0.00047 1.94423 A12 1.87633 0.00006 0.00001 0.00096 0.00097 1.87730 A13 2.09971 -0.00010 0.00000 -0.00023 -0.00023 2.09948 A14 1.96911 0.00000 0.00000 -0.00008 -0.00008 1.96903 A15 1.94794 0.00003 0.00000 0.00010 0.00010 1.94804 A16 1.94794 0.00003 0.00000 0.00010 0.00010 1.94804 A17 1.86845 0.00002 0.00000 -0.00003 -0.00003 1.86841 A18 1.89197 -0.00003 0.00000 0.00003 0.00003 1.89200 A19 1.90337 -0.00003 0.00000 -0.00010 -0.00010 1.90328 A20 1.90338 -0.00003 0.00000 -0.00010 -0.00010 1.90327 A21 2.16844 -0.00009 0.00000 -0.00010 -0.00010 2.16834 A22 1.92236 0.00008 -0.00001 0.00005 0.00004 1.92240 A23 2.19239 0.00001 0.00000 0.00006 0.00006 2.19245 A24 1.62901 -0.00011 0.00000 -0.00032 -0.00032 1.62869 A25 3.07352 -0.00004 0.00006 0.00184 0.00191 3.07543 A26 2.09976 -0.00001 0.00000 -0.00006 -0.00006 2.09969 A27 2.10239 0.00002 0.00000 0.00011 0.00012 2.10251 A28 2.08104 -0.00001 0.00000 -0.00005 -0.00005 2.08098 A29 2.08499 -0.00018 -0.00002 -0.00132 -0.00134 2.08365 A30 2.11734 0.00020 0.00002 0.00137 0.00139 2.11873 A31 2.08086 -0.00001 0.00000 -0.00005 -0.00005 2.08081 A32 2.09952 -0.00001 0.00000 -0.00005 -0.00005 2.09946 A33 2.10629 0.00001 0.00000 0.00000 0.00000 2.10629 A34 2.07738 0.00001 0.00000 0.00005 0.00005 2.07744 A35 2.09773 0.00001 0.00000 0.00004 0.00004 2.09777 A36 2.08867 -0.00001 0.00000 -0.00004 -0.00004 2.08863 A37 2.09678 0.00000 0.00000 0.00000 0.00000 2.09678 A38 2.09090 0.00001 0.00000 0.00006 0.00006 2.09096 A39 2.09601 -0.00001 0.00000 -0.00007 -0.00007 2.09593 A40 2.09628 0.00000 0.00000 0.00001 0.00001 2.09629 A41 2.09760 0.00001 0.00000 0.00007 0.00006 2.09766 A42 2.08847 -0.00001 0.00000 -0.00005 -0.00006 2.08842 A43 2.09711 0.00000 0.00000 -0.00001 -0.00001 2.09710 D1 -3.14140 -0.00001 0.00003 0.00004 0.00007 -3.14132 D2 1.03203 0.00001 0.00003 0.00046 0.00049 1.03252 D3 -1.03162 -0.00002 0.00002 -0.00043 -0.00041 -1.03203 D4 1.06084 -0.00001 0.00001 0.00001 0.00002 1.06086 D5 -1.04892 0.00001 0.00001 0.00043 0.00044 -1.04848 D6 -3.11258 -0.00002 0.00001 -0.00046 -0.00046 -3.11303 D7 -1.06048 0.00001 0.00003 0.00010 0.00013 -1.06035 D8 3.11295 0.00002 0.00003 0.00052 0.00055 3.11350 D9 1.04930 0.00000 0.00002 -0.00037 -0.00035 1.04895 D10 3.14045 0.00001 -0.00014 0.00005 -0.00009 3.14036 D11 -1.04015 -0.00004 -0.00015 -0.00057 -0.00072 -1.04086 D12 1.03789 0.00006 -0.00013 0.00066 0.00053 1.03842 D13 3.14144 0.00000 -0.00003 -0.00029 -0.00032 3.14112 D14 -1.04796 -0.00001 -0.00004 -0.00058 -0.00062 -1.04858 D15 1.04765 0.00001 -0.00003 0.00003 0.00000 1.04765 D16 -0.00113 0.00003 -0.00021 0.00025 0.00003 -0.00110 D17 3.14061 0.00001 -0.00021 -0.00001 -0.00021 3.14040 D18 1.05959 0.00001 -0.00011 -0.00131 -0.00142 1.05817 D19 -1.06052 0.00000 -0.00012 -0.00148 -0.00160 -1.06212 D20 3.14113 0.00000 -0.00012 -0.00139 -0.00151 3.13962 D21 3.14015 0.00003 0.00000 -0.00021 -0.00021 3.13994 D22 -0.00129 0.00001 0.00001 -0.00047 -0.00046 -0.00175 D23 3.14146 0.00000 0.00002 -0.00048 -0.00046 3.14100 D24 3.14138 0.00001 -0.00003 0.00020 0.00018 3.14155 D25 0.00039 -0.00001 0.00005 -0.00042 -0.00037 0.00002 D26 -3.14158 0.00000 0.00000 0.00012 0.00012 -3.14147 D27 -0.00059 0.00002 -0.00008 0.00073 0.00066 0.00007 D28 0.00004 0.00000 -0.00001 -0.00026 -0.00026 -0.00022 D29 3.14104 0.00001 -0.00008 0.00035 0.00027 3.14132 D30 0.00127 -0.00003 0.00012 -0.00363 -0.00351 -0.00224 D31 3.14151 0.00000 0.00002 0.00128 0.00130 -3.14037 D32 -3.14036 -0.00003 0.00012 -0.00325 -0.00313 3.13970 D33 -0.00012 0.00001 0.00002 0.00166 0.00168 0.00157 D34 3.14116 0.00001 -0.00004 0.00077 0.00073 -3.14130 D35 0.00021 -0.00001 0.00001 -0.00119 -0.00119 -0.00098 D36 0.00017 0.00000 0.00003 0.00015 0.00019 0.00035 D37 -3.14078 -0.00002 0.00008 -0.00182 -0.00174 3.14067 D38 -0.00043 0.00001 -0.00004 0.00185 0.00182 0.00138 D39 -3.14048 -0.00003 0.00011 -0.00289 -0.00278 3.13992 D40 3.14053 0.00003 -0.00008 0.00379 0.00371 -3.13895 D41 0.00048 -0.00001 0.00006 -0.00095 -0.00089 -0.00041 D42 0.00111 -0.00003 0.00008 -0.00473 -0.00465 -0.00354 D43 -3.14058 -0.00003 0.00008 -0.00365 -0.00357 3.13903 D44 3.14115 0.00001 -0.00006 0.00004 -0.00003 3.14112 D45 -0.00054 0.00001 -0.00007 0.00111 0.00105 0.00051 D46 -0.00152 0.00004 -0.00012 0.00561 0.00549 0.00397 D47 3.14142 0.00000 -0.00002 0.00067 0.00066 -3.14110 D48 3.14016 0.00004 -0.00012 0.00454 0.00442 -3.13861 D49 -0.00008 0.00000 -0.00002 -0.00040 -0.00042 -0.00050 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.016728 0.001800 NO RMS Displacement 0.004515 0.001200 NO Predicted change in Energy=-2.174936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 20:48:37 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.263094 0.763132 -0.003437 2 6 0 5.638847 0.113631 0.000176 3 8 0 3.311827 -0.322589 -0.001837 4 8 0 6.578328 1.164437 -0.000985 5 6 0 7.913978 0.705022 0.002727 6 6 0 2.006381 -0.070441 -0.002877 7 16 0 1.341963 1.471994 -0.004508 8 16 0 1.099891 -1.574490 -0.002445 9 80 0 -1.085799 -0.424032 -0.000613 10 6 0 -3.148948 1.830560 0.001973 11 6 0 -3.016608 0.434393 0.000897 12 6 0 -4.170753 -0.362878 0.000914 13 6 0 -5.436640 0.229392 0.001565 14 6 0 -5.561215 1.619691 0.000532 15 6 0 -4.416776 2.418766 0.003136 16 1 0 4.114287 1.381047 -0.893159 17 1 0 4.111870 1.385765 0.882578 18 1 0 5.754071 -0.529874 -0.887434 19 1 0 5.751451 -0.525520 0.891262 20 1 0 8.135941 0.095615 -0.887672 21 1 0 8.133810 0.103853 0.899231 22 1 0 8.556782 1.588659 -0.000576 23 1 0 -2.268444 2.467461 0.002239 24 1 0 -4.095810 -1.446841 -0.000772 25 1 0 -6.324367 -0.398151 -0.000005 26 1 0 -6.546450 2.078443 -0.001366 27 1 0 -4.507146 3.502074 0.002808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521367 0.000000 3 O 1.443503 2.367554 0.000000 4 O 2.349757 1.409546 3.589049 0.000000 5 C 3.651351 2.350738 4.715485 1.412457 0.000000 6 C 2.405743 3.637128 1.329575 4.735782 5.958278 7 S 3.005911 4.506483 2.664752 5.245391 6.616622 8 S 3.933234 4.842715 2.541637 6.124949 7.185262 9 Hg 5.479054 6.746106 4.398797 7.827010 9.070323 10 C 7.488512 8.953949 6.810117 9.750058 11.120035 11 C 7.287123 8.661397 6.373549 9.622670 10.933936 12 C 8.508684 9.821167 7.482689 10.857046 12.131823 13 C 9.714410 11.076092 8.765864 12.051298 13.359088 14 C 9.861580 11.300867 9.083135 12.148077 13.506200 15 C 8.836363 10.316453 8.200388 11.066421 12.449273 16 H 1.093420 2.174551 2.083452 2.629523 3.961978 17 H 1.093419 2.174538 2.083443 2.629274 3.961511 18 H 2.162481 1.102373 2.606108 2.082278 2.642452 19 H 2.162479 1.102374 2.605873 2.082255 2.642016 20 H 4.028199 2.650297 4.922567 2.086805 1.101570 21 H 4.028883 2.652025 4.923951 2.086804 1.101567 22 H 4.372329 3.269565 5.582331 2.023424 1.092713 23 H 6.750242 8.250198 6.238896 8.942218 10.333823 24 H 8.646113 9.858936 7.492466 10.988904 12.201047 25 H 10.650959 11.974156 9.636491 12.996970 14.281018 26 H 10.889275 12.342688 10.146457 13.156565 14.525504 27 H 9.187979 10.696856 8.704276 11.329267 12.732157 6 7 8 9 10 6 C 0.000000 7 S 1.679453 0.000000 8 S 1.756100 3.056087 0.000000 9 Hg 3.112332 3.080415 2.469980 0.000000 10 C 5.494657 4.505207 5.444908 3.056105 0.000000 11 C 5.048296 4.480378 4.580523 2.113035 1.402426 12 C 6.184054 5.810062 5.408115 3.085560 2.419764 13 C 7.449059 6.891556 6.780874 4.399635 2.792360 14 C 7.754036 6.904759 7.387363 4.919975 2.421466 15 C 6.888623 5.836052 6.810267 4.379146 1.397631 16 H 2.709740 2.912689 4.314529 5.576365 7.331979 17 H 2.708810 2.909768 4.314904 5.574151 7.327537 18 H 3.877976 4.924808 4.851373 6.897932 9.253456 19 H 3.877130 4.923013 4.851398 6.895922 9.249814 20 H 6.195316 6.988028 7.285525 9.278868 11.452084 21 H 6.195931 6.986970 7.287378 9.278447 11.449333 22 H 6.757246 7.215764 8.100046 9.850396 11.708230 23 H 4.971429 3.745135 5.261471 3.124002 1.086706 24 H 6.255495 6.171627 5.197269 3.179042 3.411438 25 H 8.337192 7.891139 7.516874 5.238632 3.879490 26 H 8.818652 7.911690 8.474105 6.006754 3.406534 27 H 7.428925 6.191393 7.563756 5.207680 2.153755 11 12 13 14 15 11 C 0.000000 12 C 1.402744 0.000000 13 C 2.428699 1.397589 0.000000 14 C 2.807126 2.421562 1.395869 0.000000 15 C 2.428623 2.792503 2.415260 1.395804 0.000000 16 H 7.248804 8.513668 9.661628 9.719618 8.640558 17 H 7.245528 8.510989 9.658542 9.716034 8.635874 18 H 8.868131 9.965901 11.251614 11.551831 10.627027 19 H 8.865272 9.963399 11.248771 11.548669 10.623108 20 H 11.193019 12.347247 13.602338 13.810279 12.796924 21 H 11.191429 12.346136 13.600687 13.807937 12.793710 22 H 11.630808 12.876283 14.059285 14.118032 13.000089 23 H 2.166361 3.410220 3.878972 3.400156 2.148884 24 H 2.168806 1.086552 2.146529 3.398680 3.878910 25 H 3.410923 2.153903 1.087140 2.157334 3.402049 26 H 3.893930 3.406463 2.156543 1.086805 2.156699 27 H 3.410627 3.879564 3.402119 2.157414 1.087072 16 17 18 19 20 16 H 0.000000 17 H 1.775745 0.000000 18 H 2.518043 3.082116 0.000000 19 H 3.082120 2.518196 1.778704 0.000000 20 H 4.222092 4.581639 2.462629 3.039113 0.000000 21 H 4.582624 4.221324 3.042522 2.464103 1.786923 22 H 4.536030 4.536339 3.623519 3.624225 1.786960 23 H 6.536153 6.530963 8.610242 8.606220 10.708353 24 H 8.729204 8.727542 9.932127 9.930414 12.360481 25 H 10.626795 10.624329 12.111711 12.109334 14.495940 26 H 10.720680 10.717320 12.605207 12.602214 14.842161 27 H 8.923599 8.918531 11.060818 11.056658 13.124197 21 22 23 24 25 21 H 0.000000 22 H 1.786955 0.000000 23 H 10.705051 10.860839 0.000000 24 H 12.360351 13.011624 4.319842 0.000000 25 H 14.494810 15.013195 4.966110 2.462969 0.000000 26 H 14.839815 15.111172 4.295659 4.293397 2.486532 27 H 13.120413 13.203310 2.466214 4.965981 4.302797 26 27 26 H 0.000000 27 H 2.487068 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.175012 0.662165 -0.002379 2 6 0 5.555981 0.023833 0.001655 3 8 0 3.232572 -0.431226 -0.000520 4 8 0 6.486918 1.082215 0.000246 5 6 0 7.826245 0.633638 0.004306 6 6 0 1.925126 -0.189664 -0.001829 7 16 0 1.248233 1.347337 -0.004106 8 16 0 1.030850 -1.701007 -0.000982 9 80 0 -1.164089 -0.568294 0.000138 10 6 0 -3.245437 1.669510 0.001632 11 6 0 -3.101789 0.274460 0.001075 12 6 0 -4.249437 -0.532134 0.001221 13 6 0 -5.520081 0.049860 0.001485 14 6 0 -5.655915 1.439104 -0.000064 15 6 0 -4.517988 2.247425 0.002409 16 1 0 4.021328 1.278536 -0.892343 17 1 0 4.018624 1.283870 0.883391 18 1 0 5.676538 -0.619035 -0.885708 19 1 0 5.673635 -0.614066 0.892987 20 1 0 8.053263 0.025730 -0.885844 21 1 0 8.050815 0.034590 0.901055 22 1 0 8.461870 1.522452 0.000773 23 1 0 -2.370121 2.313524 0.001790 24 1 0 -4.165715 -1.615455 -0.000066 25 1 0 -6.402695 -0.584855 0.000019 26 1 0 -6.644835 1.889858 -0.002262 27 1 0 -4.617131 3.329966 0.001680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2540343 0.1139620 0.1046757 Leave Link 202 at Mon Feb 11 20:48:39 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1258.6572215026 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 20:48:41 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11294. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 261 261 262 262. Leave Link 302 at Mon Feb 11 20:48:46 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 20:48:48 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Mon Feb 11 20:48:51 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1488.87251751583 DIIS: error= 3.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1488.87251751583 IErMin= 1 ErrMin= 3.24D-04 ErrMax= 3.24D-04 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 1.60D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=5.71D-04 OVMax= 1.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -1488.87254364955 Delta-E= -0.000026133722 Rises=F Damp=F DIIS: error= 2.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1488.87254364955 IErMin= 2 ErrMin= 2.86D-05 ErrMax= 2.86D-05 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 1.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-01 0.103D+01 Coeff: -0.344D-01 0.103D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.29D-06 MaxDP=2.69D-04 DE=-2.61D-05 OVMax= 5.30D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.15D-06 CP: 1.00D+00 1.05D+00 E= -1488.87254301846 Delta-E= 0.000000631093 Rises=F Damp=F DIIS: error= 7.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1488.87254364955 IErMin= 2 ErrMin= 2.86D-05 ErrMax= 7.09D-05 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 3.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-01 0.677D+00 0.367D+00 Coeff: -0.435D-01 0.677D+00 0.367D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.49D-06 MaxDP=2.25D-04 DE= 6.31D-07 OVMax= 4.46D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 1.07D+00 3.22D-01 E= -1488.87254413499 Delta-E= -0.000001116532 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1488.87254413499 IErMin= 4 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 3.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.278D+00 0.198D+00 0.544D+00 Coeff: -0.201D-01 0.278D+00 0.198D+00 0.544D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=9.55D-07 MaxDP=6.43D-05 DE=-1.12D-06 OVMax= 7.23D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.57D-07 CP: 1.00D+00 1.07D+00 3.89D-01 6.54D-01 E= -1488.87254416268 Delta-E= -0.000000027689 Rises=F Damp=F DIIS: error= 3.71D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.87254416268 IErMin= 5 ErrMin= 3.71D-06 ErrMax= 3.71D-06 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 2.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.650D-01 0.644D-01 0.306D+00 0.570D+00 Coeff: -0.542D-02 0.650D-01 0.644D-01 0.306D+00 0.570D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.89D-07 MaxDP=2.14D-05 DE=-2.77D-08 OVMax= 3.32D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 1.00D+00 1.07D+00 3.87D-01 7.53D-01 6.16D-01 E= -1488.87254416629 Delta-E= -0.000000003609 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.87254416629 IErMin= 6 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 7.68D-10 BMatP= 3.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-03-0.102D-02 0.112D-01 0.109D+00 0.360D+00 0.521D+00 Coeff: -0.372D-03-0.102D-02 0.112D-01 0.109D+00 0.360D+00 0.521D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=6.15D-06 DE=-3.61D-09 OVMax= 1.16D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.92D-08 CP: 1.00D+00 1.07D+00 3.90D-01 7.52D-01 7.09D-01 CP: 5.47D-01 E= -1488.87254416712 Delta-E= -0.000000000833 Rises=F Damp=F DIIS: error= 5.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.87254416712 IErMin= 7 ErrMin= 5.52D-07 ErrMax= 5.52D-07 EMaxC= 1.00D-01 BMatC= 7.97D-11 BMatP= 7.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-03-0.787D-02-0.540D-03 0.292D-01 0.150D+00 0.311D+00 Coeff-Com: 0.518D+00 Coeff: 0.381D-03-0.787D-02-0.540D-03 0.292D-01 0.150D+00 0.311D+00 Coeff: 0.518D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=2.96D-06 DE=-8.33D-10 OVMax= 3.73D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.23D-08 CP: 1.00D+00 1.07D+00 3.90D-01 7.53D-01 7.18D-01 CP: 6.00D-01 5.25D-01 E= -1488.87254416726 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87254416726 IErMin= 8 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 7.73D-12 BMatP= 7.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-03-0.454D-02-0.133D-02 0.762D-02 0.568D-01 0.139D+00 Coeff-Com: 0.303D+00 0.498D+00 Coeff: 0.254D-03-0.454D-02-0.133D-02 0.762D-02 0.568D-01 0.139D+00 Coeff: 0.303D+00 0.498D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=6.00D-07 DE=-1.41D-10 OVMax= 1.10D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.12D-09 CP: 1.00D+00 1.07D+00 3.90D-01 7.54D-01 7.18D-01 CP: 6.04D-01 5.87D-01 5.63D-01 E= -1488.87254416728 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 5.22D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87254416728 IErMin= 9 ErrMin= 5.22D-08 ErrMax= 5.22D-08 EMaxC= 1.00D-01 BMatC= 7.11D-13 BMatP= 7.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.757D-04-0.120D-02-0.653D-03-0.412D-03 0.710D-02 0.270D-01 Coeff-Com: 0.819D-01 0.267D+00 0.619D+00 Coeff: 0.757D-04-0.120D-02-0.653D-03-0.412D-03 0.710D-02 0.270D-01 Coeff: 0.819D-01 0.267D+00 0.619D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.86D-09 MaxDP=1.19D-07 DE=-1.55D-11 OVMax= 3.17D-07 SCF Done: E(RB+HF-LYP) = -1488.87254417 A.U. after 9 cycles Convg = 0.3863D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378893412552D+03 PE=-5.984557479486D+03 EE= 1.858134301264D+03 Leave Link 502 at Mon Feb 11 20:53:42 2008, MaxMem= 222822400 cpu: 289.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11294. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 20:53:47 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 20:53:49 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 20:56:01 2008, MaxMem= 222822400 cpu: 130.0 (Enter D:\g03w\l716.exe) Dipole = 1.55241073D-01-2.27806803D-01 1.38178956D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170292 -0.000008609 0.000035725 2 6 0.000021034 -0.000092447 0.000014454 3 8 0.000025540 0.000227080 -0.000033064 4 8 -0.000074555 0.000055294 -0.000024295 5 6 -0.000047692 0.000059717 -0.000000005 6 6 0.000072244 0.000061287 -0.000002987 7 16 0.000115517 -0.000234693 0.000004986 8 16 0.000068913 0.000087117 0.000025140 9 80 0.000038033 0.000107884 -0.000030173 10 6 0.000124300 0.000021455 0.000145457 11 6 -0.000036166 -0.000151937 0.000005444 12 6 0.000044101 -0.000044460 0.000006992 13 6 -0.000063804 -0.000097225 -0.000274742 14 6 -0.000114519 0.000071714 0.000252038 15 6 0.000006430 0.000118501 -0.000325128 16 1 -0.000083706 -0.000008399 -0.000042578 17 1 -0.000069511 -0.000009291 0.000036353 18 1 0.000027318 -0.000053694 -0.000039408 19 1 0.000012612 -0.000052600 0.000040308 20 1 0.000042185 -0.000027553 -0.000026588 21 1 0.000037698 -0.000040705 0.000024712 22 1 0.000044946 0.000008300 0.000003834 23 1 0.000015918 0.000009960 0.000009244 24 1 0.000006219 -0.000019592 0.000063129 25 1 -0.000014171 -0.000022786 0.000034256 26 1 -0.000025187 0.000010936 0.000059475 27 1 -0.000003401 0.000024746 0.000037421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325128 RMS 0.000087157 Leave Link 716 at Mon Feb 11 20:56:03 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000313479 RMS 0.000068497 Search for a local minimum. Step number 16 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 8 9 11 10 12 14 13 16 15 Trust test=-2.31D-01 RLast= 1.33D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.56220. Iteration 1 RMS(Cart)= 0.00253966 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87497 0.00012 0.00035 0.00000 0.00035 2.87532 R2 2.72783 -0.00031 -0.00118 0.00000 -0.00118 2.72665 R3 2.06626 0.00004 0.00029 0.00000 0.00029 2.06655 R4 2.06626 0.00003 0.00030 0.00000 0.00030 2.06656 R5 2.66366 0.00003 0.00003 0.00000 0.00003 2.66368 R6 2.08318 0.00007 0.00039 0.00000 0.00039 2.08357 R7 2.08319 0.00007 0.00039 0.00000 0.00039 2.08357 R8 2.51253 -0.00024 -0.00016 0.00000 -0.00016 2.51237 R9 2.66916 0.00008 0.00037 0.00000 0.00037 2.66953 R10 2.08167 0.00005 0.00011 0.00000 0.00011 2.08178 R11 2.08166 0.00005 0.00012 0.00000 0.00012 2.08178 R12 2.06493 0.00003 0.00006 0.00000 0.00006 2.06499 R13 3.17371 -0.00026 -0.00098 0.00000 -0.00098 3.17272 R14 3.31855 -0.00014 -0.00037 0.00000 -0.00037 3.31818 R15 4.66759 0.00004 0.00066 0.00000 0.00066 4.66824 R16 3.99306 0.00003 -0.00007 0.00000 -0.00007 3.99299 R17 2.65020 0.00010 0.00013 0.00000 0.00013 2.65033 R18 2.64114 0.00013 0.00027 0.00000 0.00027 2.64141 R19 2.05358 0.00002 0.00007 0.00000 0.00007 2.05365 R20 2.65080 0.00005 0.00016 0.00000 0.00016 2.65096 R21 2.64106 0.00011 0.00019 0.00000 0.00019 2.64125 R22 2.05329 0.00002 0.00008 0.00000 0.00008 2.05336 R23 2.63781 0.00017 0.00038 0.00000 0.00038 2.63819 R24 2.05440 0.00002 0.00006 0.00000 0.00006 2.05446 R25 2.63769 0.00014 0.00029 0.00000 0.00029 2.63798 R26 2.05376 0.00003 0.00008 0.00000 0.00008 2.05384 R27 2.05427 0.00003 0.00007 0.00000 0.00007 2.05434 A1 1.84920 -0.00007 -0.00010 0.00000 -0.00010 1.84909 A2 1.94578 0.00007 0.00042 0.00000 0.00042 1.94620 A3 1.94577 0.00006 0.00042 0.00000 0.00042 1.94619 A4 1.91375 -0.00004 -0.00016 0.00000 -0.00016 1.91359 A5 1.91374 -0.00002 -0.00017 0.00000 -0.00017 1.91357 A6 1.89519 -0.00002 -0.00041 0.00000 -0.00041 1.89478 A7 1.85923 -0.00009 -0.00021 0.00000 -0.00021 1.85902 A8 1.91965 0.00004 0.00014 0.00000 0.00014 1.91978 A9 1.91964 0.00003 0.00013 0.00000 0.00013 1.91978 A10 1.94427 0.00002 0.00024 0.00000 0.00024 1.94450 A11 1.94423 0.00003 0.00027 0.00000 0.00027 1.94450 A12 1.87730 -0.00003 -0.00055 0.00000 -0.00055 1.87675 A13 2.09948 -0.00017 0.00013 0.00000 0.00013 2.09961 A14 1.96903 0.00004 0.00004 0.00000 0.00004 1.96907 A15 1.94804 0.00003 -0.00005 0.00000 -0.00005 1.94798 A16 1.94804 0.00003 -0.00006 0.00000 -0.00006 1.94798 A17 1.86841 0.00004 0.00002 0.00000 0.00002 1.86843 A18 1.89200 -0.00004 -0.00002 0.00000 -0.00002 1.89198 A19 1.90328 -0.00003 0.00005 0.00000 0.00005 1.90333 A20 1.90327 -0.00003 0.00006 0.00000 0.00006 1.90333 A21 2.16834 -0.00007 0.00006 0.00000 0.00006 2.16839 A22 1.92240 0.00009 -0.00002 0.00000 -0.00002 1.92237 A23 2.19245 -0.00002 -0.00003 0.00000 -0.00003 2.19242 A24 1.62869 -0.00001 0.00018 0.00000 0.00018 1.62887 A25 3.07543 -0.00014 -0.00107 0.00000 -0.00107 3.07436 A26 2.09969 0.00001 0.00004 0.00000 0.00004 2.09973 A27 2.10251 0.00000 -0.00007 0.00000 -0.00007 2.10244 A28 2.08098 0.00000 0.00003 0.00000 0.00003 2.08101 A29 2.08365 -0.00009 0.00075 0.00000 0.00075 2.08440 A30 2.11873 0.00007 -0.00078 0.00000 -0.00078 2.11794 A31 2.08081 0.00002 0.00003 0.00000 0.00003 2.08084 A32 2.09946 0.00000 0.00003 0.00000 0.00003 2.09949 A33 2.10629 -0.00001 0.00000 0.00000 0.00000 2.10629 A34 2.07744 0.00000 -0.00003 0.00000 -0.00003 2.07741 A35 2.09777 0.00000 -0.00002 0.00000 -0.00002 2.09775 A36 2.08863 -0.00001 0.00003 0.00000 0.00003 2.08865 A37 2.09678 0.00001 0.00000 0.00000 0.00000 2.09678 A38 2.09096 -0.00002 -0.00003 0.00000 -0.00003 2.09093 A39 2.09593 0.00001 0.00004 0.00000 0.00004 2.09597 A40 2.09629 0.00001 -0.00001 0.00000 -0.00001 2.09628 A41 2.09766 -0.00002 -0.00004 0.00000 -0.00003 2.09763 A42 2.08842 0.00001 0.00003 0.00000 0.00003 2.08845 A43 2.09710 0.00001 0.00001 0.00000 0.00001 2.09711 D1 -3.14132 -0.00001 -0.00004 0.00000 -0.00004 -3.14136 D2 1.03252 0.00000 -0.00028 0.00000 -0.00028 1.03225 D3 -1.03203 -0.00001 0.00023 0.00000 0.00023 -1.03180 D4 1.06086 0.00003 -0.00001 0.00000 -0.00001 1.06085 D5 -1.04848 0.00004 -0.00025 0.00000 -0.00025 -1.04873 D6 -3.11303 0.00003 0.00026 0.00000 0.00026 -3.11278 D7 -1.06035 -0.00004 -0.00007 0.00000 -0.00007 -1.06042 D8 3.11350 -0.00003 -0.00031 0.00000 -0.00031 3.11319 D9 1.04895 -0.00004 0.00020 0.00000 0.00020 1.04914 D10 3.14036 0.00001 0.00005 0.00000 0.00005 3.14041 D11 -1.04086 0.00003 0.00040 0.00000 0.00040 -1.04046 D12 1.03842 -0.00002 -0.00030 0.00000 -0.00030 1.03812 D13 3.14112 0.00000 0.00018 0.00000 0.00018 3.14130 D14 -1.04858 0.00001 0.00035 0.00000 0.00035 -1.04823 D15 1.04765 0.00000 0.00000 0.00000 0.00000 1.04765 D16 -0.00110 0.00002 -0.00002 0.00000 -0.00002 -0.00112 D17 3.14040 0.00002 0.00012 0.00000 0.00012 3.14052 D18 1.05817 0.00001 0.00080 0.00000 0.00080 1.05897 D19 -1.06212 0.00002 0.00090 0.00000 0.00090 -1.06122 D20 3.13962 0.00001 0.00085 0.00000 0.00085 3.14047 D21 3.13994 0.00002 0.00012 0.00000 0.00012 3.14006 D22 -0.00175 0.00003 0.00026 0.00000 0.00026 -0.00149 D23 3.14100 0.00001 0.00026 0.00000 0.00026 3.14126 D24 3.14155 0.00000 -0.00010 0.00000 -0.00010 3.14145 D25 0.00002 0.00000 0.00021 0.00000 0.00021 0.00023 D26 -3.14147 -0.00001 -0.00007 0.00000 -0.00007 -3.14153 D27 0.00007 0.00000 -0.00037 0.00000 -0.00037 -0.00030 D28 -0.00022 0.00000 0.00015 0.00000 0.00015 -0.00007 D29 3.14132 0.00000 -0.00015 0.00000 -0.00015 3.14116 D30 -0.00224 0.00006 0.00197 0.00000 0.00197 -0.00027 D31 -3.14037 -0.00003 -0.00073 0.00000 -0.00073 -3.14110 D32 3.13970 0.00006 0.00176 0.00000 0.00176 3.14146 D33 0.00157 -0.00004 -0.00095 0.00000 -0.00095 0.00062 D34 -3.14130 -0.00001 -0.00041 0.00000 -0.00041 3.14148 D35 -0.00098 0.00003 0.00067 0.00000 0.00067 -0.00031 D36 0.00035 -0.00001 -0.00010 0.00000 -0.00010 0.00025 D37 3.14067 0.00003 0.00098 0.00000 0.00098 -3.14154 D38 0.00138 -0.00004 -0.00102 0.00000 -0.00102 0.00036 D39 3.13992 0.00004 0.00157 0.00000 0.00157 3.14149 D40 -3.13895 -0.00007 -0.00208 0.00000 -0.00208 -3.14103 D41 -0.00041 0.00001 0.00050 0.00000 0.00050 0.00009 D42 -0.00354 0.00010 0.00261 0.00000 0.00261 -0.00093 D43 3.13903 0.00006 0.00201 0.00000 0.00201 3.14104 D44 3.14112 0.00001 0.00002 0.00000 0.00002 3.14113 D45 0.00051 -0.00002 -0.00059 0.00000 -0.00059 -0.00008 D46 0.00397 -0.00011 -0.00309 0.00000 -0.00309 0.00088 D47 -3.14110 -0.00002 -0.00037 0.00000 -0.00037 -3.14147 D48 -3.13861 -0.00008 -0.00248 0.00000 -0.00248 -3.14109 D49 -0.00050 0.00002 0.00024 0.00000 0.00024 -0.00026 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.009407 0.001800 NO RMS Displacement 0.002539 0.001200 NO Predicted change in Energy=-8.381512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 20:56:05 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.264151 0.763533 -0.003213 2 6 0 5.639583 0.112923 0.000347 3 8 0 3.312592 -0.321105 -0.001874 4 8 0 6.579639 1.163234 -0.000614 5 6 0 7.915249 0.703096 0.002838 6 6 0 2.007359 -0.068300 -0.002994 7 16 0 1.343852 1.473961 -0.004415 8 16 0 1.100229 -1.571733 -0.002687 9 80 0 -1.085410 -0.420428 -0.001251 10 6 0 -3.151294 1.832550 0.000792 11 6 0 -3.016835 0.436515 -0.000054 12 6 0 -4.169821 -0.362583 0.000351 13 6 0 -5.436729 0.227739 0.001282 14 6 0 -5.563476 1.618046 0.001378 15 6 0 -4.420118 2.418942 0.001665 16 1 0 4.115405 1.381906 -0.892815 17 1 0 4.112892 1.386278 0.882910 18 1 0 5.754426 -0.530875 -0.887357 19 1 0 5.751731 -0.526826 0.891317 20 1 0 8.137013 0.094475 -0.888222 21 1 0 8.134567 0.100783 0.898776 22 1 0 8.558524 1.586434 0.000601 23 1 0 -2.271682 2.470746 0.000901 24 1 0 -4.093205 -1.446471 -0.000238 25 1 0 -6.323512 -0.401197 0.001490 26 1 0 -6.549441 2.075329 0.001586 27 1 0 -4.512124 3.502150 0.001853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521552 0.000000 3 O 1.442881 2.367123 0.000000 4 O 2.349735 1.409561 3.588435 0.000000 5 C 3.651603 2.350950 4.715237 1.412655 0.000000 6 C 2.405215 3.636744 1.329491 4.735233 5.958041 7 S 3.005471 4.506190 2.664245 5.245000 6.616460 8 S 3.932412 4.841880 2.541381 6.124049 7.184662 9 Hg 5.479011 6.746109 4.399123 7.826938 9.070511 10 C 7.492105 8.957491 6.813227 9.753925 11.124030 11 C 7.288327 8.662464 6.374609 9.623951 10.935335 12 C 8.508821 9.820922 7.482528 10.857210 12.131965 13 C 9.715666 11.076907 8.766519 12.052728 13.360437 14 C 9.864708 11.303713 9.085422 12.151629 13.509743 15 C 8.840641 10.320625 8.203820 11.071199 12.454132 16 H 1.093573 2.175126 2.082914 2.629884 3.962549 17 H 1.093575 2.175117 2.082902 2.629677 3.962219 18 H 2.162896 1.102580 2.605885 2.082617 2.642780 19 H 2.162893 1.102580 2.605670 2.082613 2.642520 20 H 4.028640 2.650859 4.922739 2.086986 1.101629 21 H 4.029013 2.651842 4.923475 2.086985 1.101629 22 H 4.372507 3.269778 5.581981 2.023631 1.092746 23 H 6.755125 8.255147 6.243281 8.947373 10.339157 24 H 8.644623 9.856919 7.490812 10.987272 12.199328 25 H 10.651536 11.974137 9.636437 12.997644 14.281519 26 H 10.892870 12.345985 10.149020 13.160725 14.529635 27 H 9.193642 10.702524 8.708816 11.335684 12.738693 6 7 8 9 10 6 C 0.000000 7 S 1.678932 0.000000 8 S 1.755903 3.055423 0.000000 9 Hg 3.112750 3.080590 2.470328 0.000000 10 C 5.497722 4.509430 5.446522 3.056762 0.000000 11 C 5.049492 4.482400 4.580752 2.112997 1.402496 12 C 6.184186 5.811498 5.406985 3.084954 2.419918 13 C 7.449973 6.894156 6.780114 4.399331 2.792603 14 C 7.756373 6.908833 7.387806 4.920210 2.421701 15 C 6.891941 5.840923 6.811736 4.379762 1.397773 16 H 2.709011 2.911913 4.313652 5.575999 7.335294 17 H 2.708116 2.909057 4.313960 5.573892 7.331145 18 H 3.877704 4.924644 4.850523 6.897879 9.256697 19 H 3.876902 4.922894 4.850520 6.895977 9.253300 20 H 6.195384 6.987927 7.285379 9.279274 11.455878 21 H 6.195519 6.986786 7.286415 9.278452 11.453212 22 H 6.756916 7.215550 8.099394 9.850530 11.712404 23 H 4.975637 3.750427 5.264166 3.125082 1.086743 24 H 6.254297 6.171752 5.194945 3.177986 3.411623 25 H 8.337520 7.893334 7.515458 5.238138 3.879767 26 H 8.821224 7.916171 8.474582 6.007034 3.406809 27 H 7.433155 6.197261 7.565899 5.208551 2.153932 11 12 13 14 15 11 C 0.000000 12 C 1.402830 0.000000 13 C 2.428884 1.397690 0.000000 14 C 2.807382 2.421810 1.396072 0.000000 15 C 2.428832 2.792764 2.415548 1.395960 0.000000 16 H 7.249803 8.513868 9.663063 9.722967 8.644692 17 H 7.246702 8.511214 9.659956 9.719203 8.640327 18 H 8.868945 9.965291 11.251984 11.554333 10.630763 19 H 8.866247 9.962830 11.249141 11.551034 10.627114 20 H 11.194381 12.347333 13.603509 13.813619 12.801429 21 H 11.192604 12.345843 13.601533 13.811003 12.798390 22 H 11.632336 12.876700 14.061051 14.122035 13.005315 23 H 2.166414 3.410378 3.879253 3.400442 2.149060 24 H 2.168918 1.086592 2.146634 3.398965 3.879213 25 H 3.411140 2.154038 1.087173 2.157544 3.402366 26 H 3.894229 3.406759 2.156784 1.086847 2.156870 27 H 3.410867 3.879863 3.402450 2.157589 1.087108 16 17 18 19 20 16 H 0.000000 17 H 1.775733 0.000000 18 H 2.518958 3.082849 0.000000 19 H 3.082848 2.519094 1.778681 0.000000 20 H 4.222657 4.582490 2.463287 3.040122 0.000000 21 H 4.583093 4.222158 3.042094 2.464113 1.787011 22 H 4.536665 4.536758 3.624145 3.624545 1.787070 23 H 6.540580 6.535809 8.614938 8.611240 10.713456 24 H 8.727983 8.726078 9.929810 9.927909 12.358853 25 H 10.627804 10.624994 12.111294 12.108636 14.496346 26 H 10.724726 10.720862 12.608238 12.604828 14.846127 27 H 8.929173 8.924353 11.066076 11.062121 13.130314 21 22 23 24 25 21 H 0.000000 22 H 1.787069 0.000000 23 H 10.710412 10.866249 0.000000 24 H 12.358018 13.010178 4.320015 0.000000 25 H 14.494590 15.014182 4.966425 2.463102 0.000000 26 H 14.843311 15.115873 4.295995 4.293737 2.486810 27 H 13.126788 13.210291 2.466450 4.966321 4.303167 26 27 26 H 0.000000 27 H 2.487264 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.175633 0.661607 -0.002131 2 6 0 5.556421 0.022445 0.001816 3 8 0 3.233115 -0.430896 -0.000390 4 8 0 6.487721 1.080528 0.000467 5 6 0 7.827107 0.631500 0.004220 6 6 0 1.925828 -0.188941 -0.001718 7 16 0 1.249535 1.347755 -0.003861 8 16 0 1.031217 -1.699857 -0.000823 9 80 0 -1.163909 -0.566745 -0.000054 10 6 0 -3.248436 1.668998 0.000853 11 6 0 -3.102386 0.274127 0.000625 12 6 0 -4.248695 -0.534519 0.001292 13 6 0 -5.520463 0.045260 0.001872 14 6 0 -5.658753 1.434466 0.001352 15 6 0 -4.522086 2.244832 0.001374 16 1 0 4.021826 1.278336 -0.892014 17 1 0 4.019137 1.283460 0.883709 18 1 0 5.676677 -0.620763 -0.885599 19 1 0 5.673809 -0.615962 0.893074 20 1 0 8.053988 0.024354 -0.886558 21 1 0 8.051349 0.031419 0.900437 22 1 0 8.463022 1.520149 0.001646 23 1 0 -2.374155 2.314478 0.000749 24 1 0 -4.163079 -1.617733 0.001182 25 1 0 -6.401991 -0.591020 0.002288 26 1 0 -6.648482 1.883544 0.001286 27 1 0 -4.623086 3.327238 0.001083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567247 0.1139154 0.1046552 Leave Link 202 at Mon Feb 11 20:56:07 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1258.6044229302 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 20:56:09 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11292. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 262 262 262 262. Leave Link 302 at Mon Feb 11 20:56:14 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 20:56:16 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Mon Feb 11 20:56:19 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1488.87253717455 DIIS: error= 1.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1488.87253717455 IErMin= 1 ErrMin= 1.82D-04 ErrMax= 1.82D-04 EMaxC= 1.00D-01 BMatC= 5.06D-06 BMatP= 5.06D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=3.21D-04 OVMax= 7.50D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.37D-05 CP: 1.00D+00 E= -1488.87254543628 Delta-E= -0.000008261733 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1488.87254543628 IErMin= 2 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 5.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-01 0.103D+01 Coeff: -0.345D-01 0.103D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.53D-06 MaxDP=1.51D-04 DE=-8.26D-06 OVMax= 2.97D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.46D-06 CP: 1.00D+00 1.05D+00 E= -1488.87254523734 Delta-E= 0.000000198940 Rises=F Damp=F DIIS: error= 3.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1488.87254543628 IErMin= 2 ErrMin= 1.61D-05 ErrMax= 3.98D-05 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-01 0.677D+00 0.367D+00 Coeff: -0.435D-01 0.677D+00 0.367D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=1.26D-04 DE= 1.99D-07 OVMax= 2.51D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.02D-07 CP: 1.00D+00 1.07D+00 3.22D-01 E= -1488.87254558971 Delta-E= -0.000000352369 Rises=F Damp=F DIIS: error= 7.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1488.87254558971 IErMin= 4 ErrMin= 7.42D-06 ErrMax= 7.42D-06 EMaxC= 1.00D-01 BMatC= 9.09D-09 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.277D+00 0.198D+00 0.545D+00 Coeff: -0.201D-01 0.277D+00 0.198D+00 0.545D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.35D-07 MaxDP=3.60D-05 DE=-3.52D-07 OVMax= 4.05D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.69D-07 CP: 1.00D+00 1.07D+00 3.89D-01 6.55D-01 E= -1488.87254559843 Delta-E= -0.000000008720 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.87254559843 IErMin= 5 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 9.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.649D-01 0.644D-01 0.306D+00 0.570D+00 Coeff: -0.541D-02 0.649D-01 0.644D-01 0.306D+00 0.570D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=1.20D-05 DE=-8.72D-09 OVMax= 1.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 1.07D+00 3.87D-01 7.54D-01 6.16D-01 E= -1488.87254559956 Delta-E= -0.000000001127 Rises=F Damp=F DIIS: error= 7.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.87254559956 IErMin= 6 ErrMin= 7.75D-07 ErrMax= 7.75D-07 EMaxC= 1.00D-01 BMatC= 2.42D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-03-0.104D-02 0.112D-01 0.109D+00 0.360D+00 0.521D+00 Coeff: -0.370D-03-0.104D-02 0.112D-01 0.109D+00 0.360D+00 0.521D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=8.50D-08 MaxDP=3.45D-06 DE=-1.13D-09 OVMax= 6.51D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.44D-08 CP: 1.00D+00 1.07D+00 3.90D-01 7.53D-01 7.09D-01 CP: 5.48D-01 E= -1488.87254559983 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.87254559983 IErMin= 7 ErrMin= 3.10D-07 ErrMax= 3.10D-07 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 2.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-03-0.787D-02-0.534D-03 0.292D-01 0.150D+00 0.311D+00 Coeff-Com: 0.518D+00 Coeff: 0.381D-03-0.787D-02-0.534D-03 0.292D-01 0.150D+00 0.311D+00 Coeff: 0.518D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=1.65D-06 DE=-2.66D-10 OVMax= 2.09D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 1.07D+00 3.91D-01 7.54D-01 7.18D-01 CP: 6.00D-01 5.25D-01 E= -1488.87254559987 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 9.95D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87254559987 IErMin= 8 ErrMin= 9.95D-08 ErrMax= 9.95D-08 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 2.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-03-0.454D-02-0.133D-02 0.764D-02 0.568D-01 0.139D+00 Coeff-Com: 0.304D+00 0.498D+00 Coeff: 0.254D-03-0.454D-02-0.133D-02 0.764D-02 0.568D-01 0.139D+00 Coeff: 0.304D+00 0.498D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.73D-09 MaxDP=3.36D-07 DE=-4.37D-11 OVMax= 6.18D-07 SCF Done: E(RB+HF-LYP) = -1488.87254560 A.U. after 8 cycles Convg = 0.7732D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378892010027D+03 PE=-5.984450986311D+03 EE= 1.858082007753D+03 Leave Link 502 at Mon Feb 11 21:00:39 2008, MaxMem= 222822400 cpu: 258.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11292. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 21:00:44 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 21:00:46 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 21:02:57 2008, MaxMem= 222822400 cpu: 129.0 (Enter D:\g03w\l716.exe) Dipole = 1.53220641D-01-2.28123345D-01 2.34555601D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034885 0.000199679 0.000035250 2 6 -0.000000534 -0.000113222 0.000004337 3 8 -0.000079926 -0.000044825 -0.000035331 4 8 0.000057617 -0.000033067 -0.000012883 5 6 -0.000133528 0.000052017 -0.000000026 6 6 0.000085922 -0.000120879 0.000011496 7 16 -0.000004423 0.000068877 -0.000001254 8 16 -0.000033709 0.000006903 0.000017885 9 80 0.000115108 0.000084391 -0.000023308 10 6 0.000060694 0.000010789 0.000023212 11 6 -0.000118434 -0.000133987 0.000029601 12 6 -0.000011259 0.000027096 -0.000001806 13 6 -0.000008253 0.000031047 -0.000051318 14 6 0.000001598 -0.000009140 0.000061168 15 6 -0.000001408 -0.000007103 -0.000073728 16 1 0.000004336 -0.000054221 0.000013603 17 1 0.000018817 -0.000055985 -0.000020779 18 1 0.000003542 0.000058946 0.000028034 19 1 -0.000005182 0.000061508 -0.000027130 20 1 0.000030986 -0.000002109 0.000006685 21 1 0.000028502 -0.000009069 -0.000008345 22 1 0.000023064 -0.000010129 0.000002262 23 1 -0.000010132 -0.000000204 -0.000008893 24 1 0.000001917 0.000009718 0.000010581 25 1 0.000005966 -0.000006206 -0.000003114 26 1 0.000002858 -0.000006570 0.000009883 27 1 0.000000748 -0.000004255 0.000013920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199679 RMS 0.000050871 Leave Link 716 at Mon Feb 11 21:02:59 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143936 RMS 0.000033316 Search for a local minimum. Step number 17 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 8 9 11 10 12 14 13 16 15 17 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00240 0.00473 0.00480 0.00484 0.00508 Eigenvalues --- 0.00536 0.00589 0.00623 0.00645 0.00718 Eigenvalues --- 0.01826 0.02462 0.04977 0.05213 0.05328 Eigenvalues --- 0.05579 0.05762 0.09541 0.09973 0.10056 Eigenvalues --- 0.10614 0.10985 0.12697 0.13370 0.13409 Eigenvalues --- 0.15356 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16040 0.17119 0.19033 Eigenvalues --- 0.19832 0.20279 0.21856 0.21928 0.21996 Eigenvalues --- 0.22008 0.22549 0.23413 0.23801 0.24893 Eigenvalues --- 0.25028 0.25056 0.25557 0.27743 0.27866 Eigenvalues --- 0.27910 0.27916 0.28032 0.28094 0.28197 Eigenvalues --- 0.28792 0.28949 0.29216 0.29222 0.29269 Eigenvalues --- 0.29705 0.29785 0.30118 0.30366 0.30577 Eigenvalues --- 0.31462 0.32277 0.41652 0.42783 0.52140 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49731618D-06. Quartic linear search produced a step of 0.07977. Iteration 1 RMS(Cart)= 0.00630083 RMS(Int)= 0.00001519 Iteration 2 RMS(Cart)= 0.00002078 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87532 0.00001 -0.00002 0.00001 -0.00001 2.87530 R2 2.72665 0.00005 0.00007 0.00079 0.00086 2.72751 R3 2.06655 -0.00004 -0.00002 -0.00029 -0.00030 2.06625 R4 2.06656 -0.00005 -0.00002 -0.00032 -0.00034 2.06622 R5 2.66368 -0.00001 0.00000 -0.00001 -0.00001 2.66368 R6 2.08357 -0.00006 -0.00002 -0.00036 -0.00039 2.08319 R7 2.08357 -0.00006 -0.00002 -0.00037 -0.00039 2.08318 R8 2.51237 -0.00009 0.00001 -0.00012 -0.00011 2.51227 R9 2.66953 -0.00006 -0.00002 -0.00027 -0.00029 2.66924 R10 2.08178 0.00000 -0.00001 -0.00003 -0.00004 2.08174 R11 2.08178 0.00001 -0.00001 -0.00003 -0.00004 2.08174 R12 2.06499 0.00000 0.00000 -0.00001 -0.00001 2.06498 R13 3.17272 0.00006 0.00006 0.00074 0.00080 3.17352 R14 3.31818 -0.00002 0.00002 -0.00003 -0.00001 3.31817 R15 4.66824 -0.00003 -0.00004 -0.00037 -0.00041 4.66783 R16 3.99299 0.00004 0.00000 0.00027 0.00028 3.99327 R17 2.65033 0.00001 -0.00001 -0.00003 -0.00004 2.65029 R18 2.64141 -0.00001 -0.00002 -0.00015 -0.00016 2.64125 R19 2.05365 -0.00001 0.00000 -0.00006 -0.00006 2.05359 R20 2.65096 -0.00002 -0.00001 -0.00014 -0.00015 2.65081 R21 2.64125 0.00001 -0.00001 -0.00007 -0.00008 2.64117 R22 2.05336 -0.00001 0.00000 -0.00007 -0.00007 2.05329 R23 2.63819 -0.00002 -0.00002 -0.00021 -0.00024 2.63796 R24 2.05446 0.00000 0.00000 -0.00004 -0.00004 2.05442 R25 2.63798 -0.00001 -0.00002 -0.00015 -0.00017 2.63781 R26 2.05384 0.00000 0.00000 -0.00005 -0.00006 2.05379 R27 2.05434 0.00000 0.00000 -0.00004 -0.00004 2.05429 A1 1.84909 -0.00001 0.00001 -0.00011 -0.00010 1.84899 A2 1.94620 -0.00001 -0.00003 -0.00022 -0.00024 1.94596 A3 1.94619 -0.00001 -0.00003 -0.00018 -0.00021 1.94598 A4 1.91359 -0.00001 0.00001 -0.00022 -0.00021 1.91338 A5 1.91357 0.00001 0.00001 0.00005 0.00006 1.91363 A6 1.89478 0.00003 0.00003 0.00065 0.00067 1.89545 A7 1.85902 0.00001 0.00001 0.00006 0.00007 1.85909 A8 1.91978 0.00000 -0.00001 0.00001 0.00000 1.91978 A9 1.91978 -0.00001 -0.00001 -0.00006 -0.00006 1.91971 A10 1.94450 -0.00002 -0.00001 -0.00035 -0.00036 1.94414 A11 1.94450 -0.00001 -0.00002 -0.00028 -0.00030 1.94420 A12 1.87675 0.00002 0.00003 0.00060 0.00064 1.87739 A13 2.09961 -0.00013 -0.00001 -0.00040 -0.00041 2.09921 A14 1.96907 0.00002 0.00000 0.00006 0.00006 1.96913 A15 1.94798 0.00003 0.00000 0.00023 0.00023 1.94822 A16 1.94798 0.00003 0.00000 0.00023 0.00023 1.94821 A17 1.86843 0.00003 0.00000 0.00016 0.00016 1.86859 A18 1.89198 -0.00003 0.00000 -0.00020 -0.00020 1.89178 A19 1.90333 -0.00003 0.00000 -0.00022 -0.00022 1.90311 A20 1.90333 -0.00003 0.00000 -0.00021 -0.00021 1.90312 A21 2.16839 -0.00008 0.00000 -0.00022 -0.00022 2.16817 A22 1.92237 0.00008 0.00000 0.00036 0.00036 1.92273 A23 2.19242 0.00000 0.00000 -0.00014 -0.00013 2.19228 A24 1.62887 -0.00007 -0.00001 -0.00038 -0.00039 1.62848 A25 3.07436 -0.00009 0.00007 -0.00029 -0.00022 3.07413 A26 2.09973 0.00000 0.00000 -0.00001 -0.00001 2.09972 A27 2.10244 0.00001 0.00000 0.00007 0.00008 2.10252 A28 2.08101 -0.00001 0.00000 -0.00006 -0.00006 2.08095 A29 2.08440 -0.00014 -0.00005 -0.00086 -0.00091 2.08350 A30 2.11794 0.00014 0.00005 0.00087 0.00092 2.11886 A31 2.08084 0.00000 0.00000 -0.00001 -0.00001 2.08083 A32 2.09949 -0.00001 0.00000 -0.00004 -0.00004 2.09945 A33 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A34 2.07741 0.00000 0.00000 0.00004 0.00004 2.07745 A35 2.09775 0.00001 0.00000 0.00004 0.00004 2.09779 A36 2.08865 -0.00001 0.00000 -0.00007 -0.00007 2.08858 A37 2.09678 0.00000 0.00000 0.00003 0.00003 2.09681 A38 2.09093 0.00000 0.00000 0.00000 0.00000 2.09093 A39 2.09597 0.00000 0.00000 -0.00003 -0.00003 2.09595 A40 2.09628 0.00000 0.00000 0.00002 0.00002 2.09631 A41 2.09763 0.00000 0.00000 0.00001 0.00001 2.09765 A42 2.08845 0.00000 0.00000 -0.00002 -0.00002 2.08842 A43 2.09711 0.00000 0.00000 0.00001 0.00001 2.09712 D1 -3.14136 -0.00001 0.00000 -0.00067 -0.00066 3.14116 D2 1.03225 0.00000 0.00002 -0.00029 -0.00027 1.03198 D3 -1.03180 -0.00002 -0.00001 -0.00100 -0.00101 -1.03282 D4 1.06085 0.00001 0.00000 -0.00022 -0.00022 1.06063 D5 -1.04873 0.00002 0.00002 0.00016 0.00017 -1.04855 D6 -3.11278 0.00000 -0.00002 -0.00055 -0.00057 -3.11335 D7 -1.06042 -0.00001 0.00000 -0.00077 -0.00077 -1.06119 D8 3.11319 0.00000 0.00002 -0.00039 -0.00038 3.11282 D9 1.04914 -0.00002 -0.00001 -0.00111 -0.00112 1.04802 D10 3.14041 0.00001 0.00000 0.00341 0.00341 -3.13936 D11 -1.04046 -0.00001 -0.00003 0.00298 0.00295 -1.03751 D12 1.03812 0.00002 0.00002 0.00367 0.00368 1.04181 D13 3.14130 0.00000 -0.00001 0.00065 0.00064 -3.14125 D14 -1.04823 0.00000 -0.00002 0.00050 0.00048 -1.04775 D15 1.04765 0.00001 0.00000 0.00084 0.00084 1.04849 D16 -0.00112 0.00002 0.00000 0.00484 0.00484 0.00372 D17 3.14052 0.00001 -0.00001 0.00467 0.00466 -3.13800 D18 1.05897 0.00001 -0.00005 0.00222 0.00217 1.06114 D19 -1.06122 0.00001 -0.00006 0.00216 0.00210 -1.05912 D20 3.14047 0.00001 -0.00005 0.00218 0.00213 -3.14059 D21 3.14006 0.00003 -0.00001 0.00255 0.00254 -3.14058 D22 -0.00149 0.00002 -0.00002 0.00238 0.00236 0.00087 D23 3.14126 0.00000 -0.00002 -0.00016 -0.00018 3.14108 D24 3.14145 0.00001 0.00001 0.00067 0.00067 -3.14106 D25 0.00023 0.00000 -0.00001 -0.00082 -0.00084 -0.00061 D26 -3.14153 0.00000 0.00000 -0.00013 -0.00012 3.14153 D27 -0.00030 0.00001 0.00002 0.00133 0.00136 0.00106 D28 -0.00007 0.00000 -0.00001 -0.00004 -0.00005 -0.00012 D29 3.14116 0.00001 0.00001 0.00142 0.00143 -3.14059 D30 -0.00027 0.00001 -0.00012 0.00078 0.00066 0.00039 D31 -3.14110 -0.00001 0.00005 -0.00188 -0.00183 3.14025 D32 3.14146 0.00001 -0.00011 0.00070 0.00059 -3.14114 D33 0.00062 -0.00001 0.00006 -0.00196 -0.00191 -0.00128 D34 3.14148 0.00000 0.00003 0.00050 0.00053 -3.14118 D35 -0.00031 0.00001 -0.00004 0.00062 0.00058 0.00026 D36 0.00025 -0.00001 0.00001 -0.00098 -0.00098 -0.00073 D37 -3.14154 0.00000 -0.00006 -0.00087 -0.00093 3.14071 D38 0.00036 -0.00001 0.00006 -0.00149 -0.00142 -0.00106 D39 3.14149 0.00000 -0.00010 -0.00013 -0.00023 3.14126 D40 -3.14103 -0.00001 0.00013 -0.00160 -0.00147 3.14068 D41 0.00009 0.00000 -0.00003 -0.00024 -0.00028 -0.00019 D42 -0.00093 0.00003 -0.00016 0.00361 0.00344 0.00251 D43 3.14104 0.00001 -0.00012 0.00154 0.00142 -3.14073 D44 3.14113 0.00001 0.00000 0.00225 0.00224 -3.13981 D45 -0.00008 0.00000 0.00004 0.00018 0.00022 0.00014 D46 0.00088 -0.00002 0.00019 -0.00325 -0.00306 -0.00218 D47 -3.14147 -0.00001 0.00002 -0.00058 -0.00056 3.14115 D48 -3.14109 -0.00001 0.00015 -0.00119 -0.00104 3.14106 D49 -0.00026 0.00001 -0.00001 0.00148 0.00147 0.00121 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.022779 0.001800 NO RMS Displacement 0.006303 0.001200 NO Predicted change in Energy=-7.822571D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 21:03:02 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.263171 0.762858 0.004625 2 6 0 5.639048 0.113214 -0.000049 3 8 0 3.312175 -0.322877 0.002321 4 8 0 6.578446 1.164108 0.001561 5 6 0 7.914221 0.704935 -0.002872 6 6 0 2.006899 -0.070589 0.002882 7 16 0 1.342970 1.471949 0.001023 8 16 0 1.099821 -1.574047 0.005597 9 80 0 -1.085218 -0.422075 0.003032 10 6 0 -3.149677 1.831325 -0.001736 11 6 0 -3.016668 0.435175 0.000999 12 6 0 -4.170423 -0.362670 0.000958 13 6 0 -5.436651 0.229007 -0.000903 14 6 0 -5.561938 1.619319 -0.001457 15 6 0 -4.417822 2.418977 -0.003192 16 1 0 4.111329 1.386016 -0.880907 17 1 0 4.114436 1.379854 0.894965 18 1 0 5.751448 -0.525191 -0.891698 19 1 0 5.754707 -0.530911 0.887055 20 1 0 8.133809 0.103557 -0.899345 21 1 0 8.137032 0.095699 0.887481 22 1 0 8.557029 1.588604 -0.000153 23 1 0 -2.269479 2.468657 -0.002694 24 1 0 -4.094944 -1.446597 0.002225 25 1 0 -6.324050 -0.399021 -0.001233 26 1 0 -6.547413 2.077588 -0.002090 27 1 0 -4.508693 3.502257 -0.004043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521544 0.000000 3 O 1.443336 2.367386 0.000000 4 O 2.349789 1.409556 3.588822 0.000000 5 C 3.651517 2.350863 4.715427 1.412500 0.000000 6 C 2.405286 3.636798 1.329435 4.735348 5.958014 7 S 3.005062 4.505824 2.664427 5.244519 6.615865 8 S 3.932926 4.842671 2.541643 6.124773 7.185394 9 Hg 5.478077 6.745538 4.398512 7.826092 9.069735 10 C 7.489458 8.955087 6.811471 9.750977 11.121088 11 C 7.287211 8.661702 6.374081 9.622762 10.934219 12 C 8.508369 9.821007 7.482705 10.856760 12.131712 13 C 9.714503 11.076304 8.766216 12.051430 13.359352 14 C 9.862369 11.301789 9.084164 12.148915 13.507145 15 C 8.837558 10.317809 8.201869 11.067639 12.450592 16 H 1.093412 2.174824 2.083039 2.629574 3.961920 17 H 1.093394 2.174826 2.083202 2.629841 3.962322 18 H 2.162738 1.102376 2.605811 2.082202 2.642122 19 H 2.162684 1.102373 2.606146 2.082243 2.642497 20 H 4.029104 2.651917 4.923718 2.086996 1.101607 21 H 4.028813 2.651027 4.923206 2.086994 1.101609 22 H 4.372539 3.269769 5.582317 2.023609 1.092739 23 H 6.751690 8.251843 6.240797 8.943581 10.335302 24 H 8.645218 9.858175 7.491873 10.988041 12.200376 25 H 10.650786 11.974059 9.636527 12.996837 14.281005 26 H 10.890238 12.343767 10.147597 13.157607 14.526632 27 H 9.189667 10.698704 8.706186 11.331002 12.733963 6 7 8 9 10 6 C 0.000000 7 S 1.679353 0.000000 8 S 1.755900 3.055688 0.000000 9 Hg 3.112029 3.079516 2.470109 0.000000 10 C 5.496141 4.506998 5.445626 3.056112 0.000000 11 C 5.048963 4.481221 4.580663 2.113145 1.402473 12 C 6.184224 5.810622 5.407673 3.085778 2.419823 13 C 7.449577 6.892616 6.780597 4.399874 2.792431 14 C 7.755198 6.906480 7.387602 4.920197 2.421560 15 C 6.890212 5.838116 6.810925 4.379254 1.397688 16 H 2.707657 2.906716 4.314747 5.572669 7.327581 17 H 2.709485 2.913527 4.313283 5.574844 7.333159 18 H 3.876672 4.921402 4.852100 6.895736 9.250688 19 H 3.878109 4.925437 4.851089 6.897674 9.255169 20 H 6.195431 6.985604 7.287679 9.277986 11.450237 21 H 6.195862 6.988502 7.286159 9.279021 11.453947 22 H 6.757007 7.215003 8.100145 9.849658 11.709222 23 H 4.973450 3.747429 5.262671 3.123914 1.086712 24 H 6.255069 6.171614 5.196329 3.179324 3.411498 25 H 8.337421 7.892004 7.516288 5.238885 3.879573 26 H 8.819917 7.913592 8.474354 6.006989 3.406649 27 H 7.430896 6.193878 7.564679 5.207745 2.153821 11 12 13 14 15 11 C 0.000000 12 C 1.402750 0.000000 13 C 2.428749 1.397647 0.000000 14 C 2.807241 2.421693 1.395946 0.000000 15 C 2.428728 2.792630 2.415364 1.395871 0.000000 16 H 7.245012 8.510171 9.658001 9.715964 8.636192 17 H 7.248740 8.513197 9.661795 9.720757 8.642100 18 H 8.865612 9.963272 11.248817 11.549206 10.624106 19 H 8.868790 9.966027 11.252219 11.553329 10.628957 20 H 11.191681 12.345932 13.600747 13.808592 12.794831 21 H 11.194022 12.347854 13.603377 13.812075 12.799035 22 H 11.631031 12.876161 14.059573 14.119001 13.001396 23 H 2.166415 3.410281 3.879048 3.400245 2.148918 24 H 2.168812 1.086553 2.146586 3.398812 3.879038 25 H 3.410962 2.153935 1.087151 2.157432 3.402179 26 H 3.894058 3.406603 2.156629 1.086817 2.156781 27 H 3.410741 3.879705 3.402246 2.157495 1.087085 16 17 18 19 20 16 H 0.000000 17 H 1.775885 0.000000 18 H 2.518495 3.082397 0.000000 19 H 3.082368 2.518249 1.778765 0.000000 20 H 4.222012 4.582995 2.463945 3.042022 0.000000 21 H 4.582402 4.222605 3.040065 2.463354 1.786846 22 H 4.536631 4.536678 3.624122 3.623878 1.786904 23 H 6.531315 6.538015 8.607481 8.612585 10.706357 24 H 8.726198 8.728100 9.929730 9.931618 12.359539 25 H 10.623433 10.626832 12.108943 12.112094 14.494443 26 H 10.717246 10.722246 12.602692 12.607022 14.840490 27 H 8.919201 8.925870 11.057973 11.063357 13.121950 21 22 23 24 25 21 H 0.000000 22 H 1.786913 0.000000 23 H 10.710687 10.862218 0.000000 24 H 12.360567 13.010952 4.319903 0.000000 25 H 14.496809 15.013233 4.966199 2.462994 0.000000 26 H 14.844263 15.112355 4.295772 4.293542 2.486662 27 H 13.126836 13.205119 2.466254 4.966123 4.302964 26 27 26 H 0.000000 27 H 2.487180 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.174724 0.661641 -0.003754 2 6 0 -5.555902 0.023355 0.002110 3 8 0 -3.232698 -0.431880 0.000423 4 8 0 -6.486617 1.081942 -0.001310 5 6 0 -7.826127 0.633790 0.003976 6 6 0 -1.925389 -0.190347 -0.000628 7 16 0 -1.248784 1.346673 -0.001499 8 16 0 -1.030719 -1.701224 -0.000737 9 80 0 1.163729 -0.567276 -0.000272 10 6 0 3.246669 1.669057 0.000468 11 6 0 3.102171 0.274047 0.000187 12 6 0 4.249319 -0.533267 0.001588 13 6 0 5.520375 0.047968 0.002365 14 6 0 5.657103 1.437200 0.000475 15 6 0 4.519609 2.246251 0.000847 16 1 0 -4.017713 1.285080 0.880679 17 1 0 -4.020959 1.275829 -0.895179 18 1 0 -5.673509 -0.612538 0.894882 19 1 0 -5.676904 -0.621352 -0.883858 20 1 0 -8.050613 0.035813 0.901510 21 1 0 -8.053990 0.024847 -0.885299 22 1 0 -8.461639 1.522714 -0.000271 23 1 0 2.371747 2.313615 0.000339 24 1 0 4.164920 -1.616537 0.002226 25 1 0 6.402574 -0.587343 0.003766 26 1 0 6.646317 1.887342 0.000268 27 1 0 4.619394 3.328746 -0.000205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553197 0.1139543 0.1046782 Leave Link 202 at Mon Feb 11 21:03:04 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1258.6717846204 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 21:03:06 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11294. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 262 262 262 262. Leave Link 302 at Mon Feb 11 21:03:10 2008, MaxMem= 222822400 cpu: 2.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 21:03:12 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Harris En= 9938.06551825529 Leave Link 401 at Mon Feb 11 21:03:26 2008, MaxMem= 222822400 cpu: 12.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1475.64924549795 DIIS: error= 1.11D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1475.64924549795 IErMin= 1 ErrMin= 1.11D-01 ErrMax= 1.11D-01 EMaxC= 1.00D-01 BMatC= 3.79D+00 BMatP= 3.79D+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 Recover alternate guess density for next cycle. RMSDP=8.56D-02 MaxDP=6.94D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.53D-02 CP: 7.89D-01 E= -1374.90865181356 Delta-E= 100.740593684391 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.46D+00 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1475.64924549795 IErMin= 1 ErrMin= 1.11D-01 ErrMax= 1.46D+00 EMaxC= 1.00D+00 BMatC= 2.15D+02 BMatP= 3.79D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D+00 0.433D-02 Coeff: 0.996D+00 0.433D-02 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=2.19D-02 MaxDP=7.40D-01 DE= 1.01D+02 OVMax= 9.69D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.69D-02 CP: 5.98D-01 4.94D-02 E= -1487.40675945994 Delta-E= -112.498107646381 Rises=F Damp=F DIIS: error= 7.27D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1487.40675945994 IErMin= 3 ErrMin= 7.27D-02 ErrMax= 7.27D-02 EMaxC= 1.00D+00 BMatC= 1.50D+00 BMatP= 3.79D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D+00 0.260D-02 0.696D+00 Coeff: 0.301D+00 0.260D-02 0.696D+00 Gap= 0.383 Goal= None Shift= 0.000 RMSDP=1.10D-02 MaxDP=4.53D-01 DE=-1.12D+02 OVMax= 8.30D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.06D-02 CP: 6.07D-01 4.95D-02 8.28D-01 E= -1485.67461072578 Delta-E= 1.732148734166 Rises=F Damp=F DIIS: error= 9.09D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1487.40675945994 IErMin= 3 ErrMin= 7.27D-02 ErrMax= 9.09D-02 EMaxC= 1.00D+00 BMatC= 2.80D+00 BMatP= 1.50D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D-01 0.267D-02 0.562D+00 0.373D+00 Coeff: 0.627D-01 0.267D-02 0.562D+00 0.373D+00 Gap= -0.187 Goal= None Shift= 0.000 RMSDP=8.97D-03 MaxDP=4.22D-01 DE= 1.73D+00 OVMax= 7.35D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 4.32D-03 CP: 5.94D-01 5.07D-02 9.36D-01 2.82D-01 E= -1488.67416885204 Delta-E= -2.999558126266 Rises=F Damp=F DIIS: error= 2.72D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.67416885204 IErMin= 5 ErrMin= 2.72D-02 ErrMax= 2.72D-02 EMaxC= 1.00D+00 BMatC= 1.61D-01 BMatP= 1.50D+00 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-02 0.295D-03 0.200D+00 0.161D+00 0.641D+00 Coeff: -0.148D-02 0.295D-03 0.200D+00 0.161D+00 0.641D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=3.36D-03 MaxDP=2.77D-01 DE=-3.00D+00 OVMax= 2.38D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 2.82D-03 CP: 5.90D-01 5.09D-02 9.32D-01 3.59D-01 6.23D-01 E= -1488.75038282116 Delta-E= -0.076213969121 Rises=F Damp=F DIIS: error= 2.64D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.75038282116 IErMin= 6 ErrMin= 2.64D-02 ErrMax= 2.64D-02 EMaxC= 1.00D+00 BMatC= 1.02D-01 BMatP= 1.61D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-02-0.306D-03 0.263D-01 0.996D-02 0.431D+00 0.535D+00 Coeff: -0.168D-02-0.306D-03 0.263D-01 0.996D-02 0.431D+00 0.535D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=1.74D-03 MaxDP=1.08D-01 DE=-7.62D-02 OVMax= 1.59D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 8.56D-04 CP: 5.88D-01 5.11D-02 9.35D-01 3.18D-01 7.74D-01 CP: 5.42D-01 E= -1488.86026576694 Delta-E= -0.109882945776 Rises=F Damp=F DIIS: error= 5.67D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.86026576694 IErMin= 7 ErrMin= 5.67D-03 ErrMax= 5.67D-03 EMaxC= 1.00D+00 BMatC= 1.13D-02 BMatP= 1.02D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.944D-03-0.252D-04 0.355D-02-0.652D-02 0.199D+00 0.320D+00 Coeff-Com: 0.485D+00 Coeff: -0.944D-03-0.252D-04 0.355D-02-0.652D-02 0.199D+00 0.320D+00 Coeff: 0.485D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.77D-04 MaxDP=1.88D-02 DE=-1.10D-01 OVMax= 2.58D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 2.17D-04 CP: 5.89D-01 5.10D-02 9.34D-01 3.25D-01 7.80D-01 CP: 6.02D-01 5.55D-01 E= -1488.87215031260 Delta-E= -0.011884545665 Rises=F Damp=F DIIS: error= 7.92D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87215031260 IErMin= 8 ErrMin= 7.92D-04 ErrMax= 7.92D-04 EMaxC= 1.00D+00 BMatC= 3.71D-04 BMatP= 1.13D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-03 0.761D-04 0.289D-02-0.385D-02 0.391D-01 0.661D-01 Coeff-Com: 0.175D+00 0.721D+00 Coeff: -0.319D-03 0.761D-04 0.289D-02-0.385D-02 0.391D-01 0.661D-01 Coeff: 0.175D+00 0.721D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=3.26D-03 DE=-1.19D-02 OVMax= 6.73D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 9.11D-05 CP: 5.89D-01 5.10D-02 9.35D-01 3.22D-01 7.81D-01 CP: 5.98D-01 5.61D-01 7.79D-01 E= -1488.87244387612 Delta-E= -0.000293563517 Rises=F Damp=F DIIS: error= 4.43D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87244387612 IErMin= 9 ErrMin= 4.43D-04 ErrMax= 4.43D-04 EMaxC= 1.00D+00 BMatC= 9.61D-05 BMatP= 3.71D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.671D-04 0.714D-05 0.207D-02-0.114D-02 0.227D-02 0.156D-02 Coeff-Com: 0.434D-01 0.401D+00 0.551D+00 Coeff: -0.671D-04 0.714D-05 0.207D-02-0.114D-02 0.227D-02 0.156D-02 Coeff: 0.434D-01 0.401D+00 0.551D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=4.90D-05 MaxDP=2.34D-03 DE=-2.94D-04 OVMax= 3.70D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 2.81D-05 CP: 5.89D-01 5.10D-02 9.35D-01 3.22D-01 7.81D-01 CP: 5.93D-01 5.71D-01 8.48D-01 6.33D-01 E= -1488.87253304604 Delta-E= -0.000089169922 Rises=F Damp=F DIIS: error= 2.18D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.87253304604 IErMin=10 ErrMin= 2.18D-04 ErrMax= 2.18D-04 EMaxC= 1.00D+00 BMatC= 1.16D-05 BMatP= 9.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-04-0.954D-05 0.104D-02-0.367D-03-0.138D-02-0.416D-02 Coeff-Com: 0.102D-01 0.173D+00 0.314D+00 0.507D+00 Coeff: -0.320D-04-0.954D-05 0.104D-02-0.367D-03-0.138D-02-0.416D-02 Coeff: 0.102D-01 0.173D+00 0.314D+00 0.507D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=9.31D-04 DE=-8.92D-05 OVMax= 1.43D-03 Cycle 11 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 5.89D-01 5.10D-02 9.35D-01 3.22D-01 7.81D-01 CP: 5.94D-01 5.74D-01 8.50D-01 6.94D-01 6.13D-01 E= -1488.87254381849 Delta-E= -0.000010772448 Rises=F Damp=F DIIS: error= 8.84D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1488.87254381849 IErMin=11 ErrMin= 8.84D-05 ErrMax= 8.84D-05 EMaxC= 1.00D+00 BMatC= 1.32D-06 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-04-0.222D-05 0.377D-03-0.103D-03-0.107D-02-0.242D-02 Coeff-Com: -0.963D-04 0.490D-01 0.105D+00 0.291D+00 0.558D+00 Coeff: -0.156D-04-0.222D-05 0.377D-03-0.103D-03-0.107D-02-0.242D-02 Coeff: -0.963D-04 0.490D-01 0.105D+00 0.291D+00 0.558D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.90D-06 MaxDP=2.29D-04 DE=-1.08D-05 OVMax= 4.79D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.75D-06 CP: 5.89D-01 5.10D-02 9.35D-01 3.22D-01 7.81D-01 CP: 5.94D-01 5.73D-01 8.55D-01 6.83D-01 6.87D-01 CP: 6.53D-01 E= -1488.87254508075 Delta-E= -0.000001262259 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.87254508075 IErMin=12 ErrMin= 2.65D-05 ErrMax= 2.65D-05 EMaxC= 1.00D+00 BMatC= 1.78D-07 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-05 0.926D-06 0.116D-03-0.270D-04-0.509D-03-0.957D-03 Coeff-Com: -0.153D-02 0.926D-02 0.262D-01 0.116D+00 0.333D+00 0.519D+00 Coeff: -0.599D-05 0.926D-06 0.116D-03-0.270D-04-0.509D-03-0.957D-03 Coeff: -0.153D-02 0.926D-02 0.262D-01 0.116D+00 0.333D+00 0.519D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=8.78D-05 DE=-1.26D-06 OVMax= 1.32D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 5.89D-01 5.10D-02 9.35D-01 3.22D-01 7.81D-01 CP: 5.94D-01 5.73D-01 8.56D-01 6.84D-01 6.89D-01 CP: 7.27D-01 6.74D-01 E= -1488.87254526133 Delta-E= -0.000000180577 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1488.87254526133 IErMin=13 ErrMin= 5.11D-06 ErrMax= 5.11D-06 EMaxC= 1.00D+00 BMatC= 1.23D-08 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-06 0.346D-06 0.130D-04 0.253D-06-0.138D-03-0.156D-03 Coeff-Com: -0.832D-03-0.103D-02 0.104D-02 0.227D-01 0.968D-01 0.249D+00 Coeff-Com: 0.632D+00 Coeff: -0.277D-06 0.346D-06 0.130D-04 0.253D-06-0.138D-03-0.156D-03 Coeff: -0.832D-03-0.103D-02 0.104D-02 0.227D-01 0.968D-01 0.249D+00 Coeff: 0.632D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.36D-07 MaxDP=2.36D-05 DE=-1.81D-07 OVMax= 3.58D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 3.34D-07 CP: 5.89D-01 5.10D-02 9.35D-01 3.22D-01 7.81D-01 CP: 5.94D-01 5.73D-01 8.56D-01 6.86D-01 6.94D-01 CP: 7.30D-01 7.44D-01 7.23D-01 E= -1488.87254527427 Delta-E= -0.000000012940 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1488.87254527427 IErMin=14 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D+00 BMatC= 1.62D-09 BMatP= 1.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-06-0.225D-07-0.527D-05 0.220D-05-0.445D-04 0.274D-05 Coeff-Com: -0.369D-03-0.140D-02-0.165D-02 0.267D-02 0.261D-01 0.858D-01 Coeff-Com: 0.326D+00 0.563D+00 Coeff: 0.218D-06-0.225D-07-0.527D-05 0.220D-05-0.445D-04 0.274D-05 Coeff: -0.369D-03-0.140D-02-0.165D-02 0.267D-02 0.261D-01 0.858D-01 Coeff: 0.326D+00 0.563D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=9.34D-06 DE=-1.29D-08 OVMax= 1.50D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 5.89D-01 5.10D-02 9.35D-01 3.22D-01 7.81D-01 CP: 5.94D-01 5.73D-01 8.56D-01 6.86D-01 6.94D-01 CP: 7.33D-01 7.40D-01 7.91D-01 7.67D-01 E= -1488.87254527582 Delta-E= -0.000000001558 Rises=F Damp=F DIIS: error= 8.16D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1488.87254527582 IErMin=15 ErrMin= 8.16D-07 ErrMax= 8.16D-07 EMaxC= 1.00D+00 BMatC= 1.98D-10 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-06-0.192D-07-0.486D-05 0.141D-05-0.139D-04 0.185D-04 Coeff-Com: -0.958D-04-0.426D-03-0.696D-03-0.930D-03 0.328D-02 0.129D-01 Coeff-Com: 0.851D-01 0.279D+00 0.621D+00 Coeff: 0.176D-06-0.192D-07-0.486D-05 0.141D-05-0.139D-04 0.185D-04 Coeff: -0.958D-04-0.426D-03-0.696D-03-0.930D-03 0.328D-02 0.129D-01 Coeff: 0.851D-01 0.279D+00 0.621D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.57D-08 MaxDP=2.39D-06 DE=-1.56D-09 OVMax= 5.67D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 5.03D-08 CP: 5.89D-01 5.10D-02 9.35D-01 3.22D-01 7.81D-01 CP: 5.94D-01 5.73D-01 8.56D-01 6.86D-01 6.94D-01 CP: 7.34D-01 7.44D-01 8.00D-01 8.33D-01 7.37D-01 E= -1488.87254527595 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 3.92D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1488.87254527595 IErMin=16 ErrMin= 3.92D-07 ErrMax= 3.92D-07 EMaxC= 1.00D+00 BMatC= 3.50D-11 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.973D-07-0.236D-08-0.211D-05 0.488D-06-0.439D-05 0.947D-05 Coeff-Com: -0.158D-05 0.555D-04-0.106D-04-0.629D-03-0.802D-03-0.388D-02 Coeff-Com: 0.357D-02 0.868D-01 0.368D+00 0.546D+00 Coeff: 0.973D-07-0.236D-08-0.211D-05 0.488D-06-0.439D-05 0.947D-05 Coeff: -0.158D-05 0.555D-04-0.106D-04-0.629D-03-0.802D-03-0.388D-02 Coeff: 0.357D-02 0.868D-01 0.368D+00 0.546D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=9.24D-07 DE=-1.29D-10 OVMax= 2.08D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 5.89D-01 5.10D-02 9.35D-01 3.22D-01 7.81D-01 CP: 5.94D-01 5.73D-01 8.56D-01 6.86D-01 6.94D-01 CP: 7.34D-01 7.44D-01 8.02D-01 8.46D-01 8.24D-01 CP: 7.67D-01 E= -1488.87254527596 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 9.51D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1488.87254527596 IErMin=17 ErrMin= 9.51D-08 ErrMax= 9.51D-08 EMaxC= 1.00D+00 BMatC= 2.52D-12 BMatP= 3.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-07-0.142D-09-0.412D-06 0.804D-07-0.732D-06 0.120D-05 Coeff-Com: 0.122D-04 0.804D-04 0.755D-04-0.167D-03-0.588D-03-0.343D-02 Coeff-Com: -0.125D-01-0.729D-02 0.685D-01 0.250D+00 0.705D+00 Coeff: 0.193D-07-0.142D-09-0.412D-06 0.804D-07-0.732D-06 0.120D-05 Coeff: 0.122D-04 0.804D-04 0.755D-04-0.167D-03-0.588D-03-0.343D-02 Coeff: -0.125D-01-0.729D-02 0.685D-01 0.250D+00 0.705D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=6.60D-07 DE=-9.09D-12 OVMax= 6.89D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 6.19D-09 CP: 5.89D-01 5.10D-02 9.35D-01 3.22D-01 7.81D-01 CP: 5.94D-01 5.73D-01 8.56D-01 6.86D-01 6.94D-01 CP: 7.34D-01 7.44D-01 8.03D-01 8.54D-01 8.46D-01 CP: 8.24D-01 7.77D-01 E= -1488.87254527572 Delta-E= 0.000000000244 Rises=F Damp=F DIIS: error= 4.32D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1488.87254527596 IErMin=18 ErrMin= 4.32D-08 ErrMax= 4.32D-08 EMaxC= 1.00D+00 BMatC= 3.88D-13 BMatP= 2.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.615D-08 0.180D-09-0.669D-07 0.439D-08-0.206D-06-0.867D-07 Coeff-Com: 0.588D-05 0.348D-04 0.345D-04-0.465D-04-0.188D-03-0.132D-02 Coeff-Com: -0.613D-02-0.957D-02 0.804D-02 0.896D-01 0.392D+00 0.528D+00 Coeff: 0.615D-08 0.180D-09-0.669D-07 0.439D-08-0.206D-06-0.867D-07 Coeff: 0.588D-05 0.348D-04 0.345D-04-0.465D-04-0.188D-03-0.132D-02 Coeff: -0.613D-02-0.957D-02 0.804D-02 0.896D-01 0.392D+00 0.528D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.10D-09 MaxDP=1.02D-07 DE= 2.44D-10 OVMax= 2.39D-07 SCF Done: E(RB+HF-LYP) = -1488.87254528 A.U. after 18 cycles Convg = 0.3099D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378893556638D+03 PE=-5.984586718668D+03 EE= 1.858148832134D+03 Leave Link 502 at Mon Feb 11 21:13:44 2008, MaxMem= 222822400 cpu: 616.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11294. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 21:13:49 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 21:13:51 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 21:16:02 2008, MaxMem= 222822400 cpu: 129.0 (Enter D:\g03w\l716.exe) Dipole =-1.55768279D-01-2.27130800D-01 1.70634541D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045125 -0.000089889 -0.000137484 2 6 -0.000003579 0.000003878 0.000002167 3 8 0.000038271 0.000133468 0.000105157 4 8 -0.000002282 0.000051979 0.000016267 5 6 -0.000019801 0.000032077 0.000002201 6 6 0.000015711 0.000041450 -0.000023009 7 16 0.000051102 -0.000121055 0.000023866 8 16 0.000047058 0.000031325 -0.000023846 9 80 -0.000012028 0.000059208 0.000013897 10 6 0.000068752 0.000011668 -0.000005010 11 6 -0.000009464 -0.000091153 -0.000073624 12 6 0.000020570 -0.000015384 -0.000025743 13 6 -0.000030986 -0.000057450 0.000109090 14 6 -0.000061880 0.000036951 -0.000190658 15 6 0.000002208 0.000067176 0.000177759 16 1 -0.000011407 0.000025535 -0.000016553 17 1 -0.000064125 0.000015791 0.000048086 18 1 -0.000010752 -0.000051048 -0.000033555 19 1 0.000011759 -0.000058926 0.000033903 20 1 0.000006738 -0.000019899 -0.000018927 21 1 0.000010037 -0.000013314 0.000019246 22 1 0.000012186 0.000011890 -0.000001250 23 1 0.000012179 0.000006570 0.000010749 24 1 0.000004739 -0.000018111 -0.000000985 25 1 -0.000009809 -0.000013515 0.000024984 26 1 -0.000016160 0.000006172 0.000000229 27 1 -0.000003912 0.000014608 -0.000036958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190658 RMS 0.000052951 Leave Link 716 at Mon Feb 11 21:16:04 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160288 RMS 0.000035855 Search for a local minimum. Step number 18 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 8 9 11 10 12 14 13 16 15 18 17 Trust test=-4.14D-01 RLast= 1.29D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.59182. Iteration 1 RMS(Cart)= 0.00373026 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87530 0.00003 0.00001 0.00000 0.00001 2.87531 R2 2.72751 -0.00016 -0.00051 0.00000 -0.00051 2.72700 R3 2.06625 0.00003 0.00018 0.00000 0.00018 2.06643 R4 2.06622 0.00006 0.00020 0.00000 0.00020 2.06642 R5 2.66368 0.00004 0.00000 0.00000 0.00000 2.66368 R6 2.08319 0.00006 0.00023 0.00000 0.00023 2.08342 R7 2.08318 0.00006 0.00023 0.00000 0.00023 2.08342 R8 2.51227 -0.00008 0.00006 0.00000 0.00006 2.51233 R9 2.66924 0.00001 0.00017 0.00000 0.00017 2.66941 R10 2.08174 0.00003 0.00002 0.00000 0.00002 2.08176 R11 2.08174 0.00003 0.00002 0.00000 0.00002 2.08176 R12 2.06498 0.00001 0.00001 0.00000 0.00001 2.06499 R13 3.17352 -0.00013 -0.00047 0.00000 -0.00047 3.17305 R14 3.31817 -0.00006 0.00000 0.00000 0.00000 3.31817 R15 4.66783 0.00004 0.00025 0.00000 0.00025 4.66807 R16 3.99327 0.00001 -0.00017 0.00000 -0.00017 3.99310 R17 2.65029 0.00006 0.00002 0.00000 0.00002 2.65032 R18 2.64125 0.00007 0.00010 0.00000 0.00010 2.64134 R19 2.05359 0.00001 0.00004 0.00000 0.00004 2.05362 R20 2.65081 0.00003 0.00009 0.00000 0.00009 2.65090 R21 2.64117 0.00006 0.00005 0.00000 0.00005 2.64122 R22 2.05329 0.00002 0.00004 0.00000 0.00004 2.05333 R23 2.63796 0.00009 0.00014 0.00000 0.00014 2.63810 R24 2.05442 0.00001 0.00002 0.00000 0.00002 2.05444 R25 2.63781 0.00008 0.00010 0.00000 0.00010 2.63791 R26 2.05379 0.00002 0.00003 0.00000 0.00003 2.05382 R27 2.05429 0.00002 0.00003 0.00000 0.00003 2.05432 A1 1.84899 -0.00003 0.00006 0.00000 0.00006 1.84905 A2 1.94596 0.00002 0.00014 0.00000 0.00014 1.94610 A3 1.94598 0.00004 0.00012 0.00000 0.00012 1.94610 A4 1.91338 0.00002 0.00012 0.00000 0.00012 1.91351 A5 1.91363 -0.00004 -0.00003 0.00000 -0.00003 1.91360 A6 1.89545 -0.00002 -0.00040 0.00000 -0.00040 1.89505 A7 1.85909 -0.00005 -0.00004 0.00000 -0.00004 1.85905 A8 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A9 1.91971 0.00003 0.00004 0.00000 0.00004 1.91975 A10 1.94414 0.00004 0.00022 0.00000 0.00022 1.94436 A11 1.94420 0.00002 0.00018 0.00000 0.00018 1.94438 A12 1.87739 -0.00002 -0.00038 0.00000 -0.00038 1.87701 A13 2.09921 -0.00003 0.00024 0.00000 0.00024 2.09945 A14 1.96913 0.00001 -0.00003 0.00000 -0.00003 1.96910 A15 1.94822 0.00000 -0.00014 0.00000 -0.00014 1.94808 A16 1.94821 0.00000 -0.00014 0.00000 -0.00014 1.94808 A17 1.86859 0.00001 -0.00009 0.00000 -0.00009 1.86850 A18 1.89178 -0.00001 0.00012 0.00000 0.00012 1.89190 A19 1.90311 0.00000 0.00013 0.00000 0.00013 1.90324 A20 1.90312 0.00000 0.00013 0.00000 0.00013 1.90324 A21 2.16817 -0.00001 0.00013 0.00000 0.00013 2.16830 A22 1.92273 0.00003 -0.00021 0.00000 -0.00021 1.92252 A23 2.19228 -0.00002 0.00008 0.00000 0.00008 2.19236 A24 1.62848 0.00002 0.00023 0.00000 0.00023 1.62871 A25 3.07413 -0.00006 0.00013 0.00000 0.00013 3.07427 A26 2.09972 0.00000 0.00001 0.00000 0.00001 2.09972 A27 2.10252 0.00000 -0.00005 0.00000 -0.00005 2.10247 A28 2.08095 0.00000 0.00004 0.00000 0.00004 2.08099 A29 2.08350 -0.00006 0.00054 0.00000 0.00054 2.08403 A30 2.11886 0.00004 -0.00054 0.00000 -0.00054 2.11832 A31 2.08083 0.00001 0.00001 0.00000 0.00001 2.08083 A32 2.09945 0.00000 0.00002 0.00000 0.00002 2.09948 A33 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A34 2.07745 0.00000 -0.00002 0.00000 -0.00002 2.07742 A35 2.09779 0.00000 -0.00003 0.00000 -0.00003 2.09777 A36 2.08858 0.00000 0.00004 0.00000 0.00004 2.08862 A37 2.09681 0.00000 -0.00002 0.00000 -0.00002 2.09679 A38 2.09093 -0.00001 0.00000 0.00000 0.00000 2.09093 A39 2.09595 0.00001 0.00002 0.00000 0.00002 2.09596 A40 2.09631 0.00000 -0.00001 0.00000 -0.00001 2.09629 A41 2.09765 -0.00001 -0.00001 0.00000 -0.00001 2.09764 A42 2.08842 0.00001 0.00001 0.00000 0.00001 2.08844 A43 2.09712 0.00000 -0.00001 0.00000 0.00000 2.09711 D1 3.14116 0.00003 0.00039 0.00000 0.00039 3.14155 D2 1.03198 0.00002 0.00016 0.00000 0.00016 1.03214 D3 -1.03282 0.00003 0.00060 0.00000 0.00060 -1.03222 D4 1.06063 0.00001 0.00013 0.00000 0.00013 1.06076 D5 -1.04855 0.00000 -0.00010 0.00000 -0.00010 -1.04866 D6 -3.11335 0.00001 0.00034 0.00000 0.00034 -3.11301 D7 -1.06119 -0.00002 0.00046 0.00000 0.00046 -1.06073 D8 3.11282 -0.00003 0.00022 0.00000 0.00022 3.11304 D9 1.04802 -0.00002 0.00066 0.00000 0.00066 1.04869 D10 -3.13936 -0.00002 -0.00202 0.00000 -0.00202 -3.14138 D11 -1.03751 0.00000 -0.00175 0.00000 -0.00175 -1.03926 D12 1.04181 -0.00003 -0.00218 0.00000 -0.00218 1.03963 D13 -3.14125 0.00000 -0.00038 0.00000 -0.00038 3.14156 D14 -1.04775 -0.00001 -0.00028 0.00000 -0.00028 -1.04804 D15 1.04849 0.00000 -0.00050 0.00000 -0.00050 1.04799 D16 0.00372 -0.00007 -0.00286 0.00000 -0.00286 0.00086 D17 -3.13800 -0.00006 -0.00276 0.00000 -0.00276 -3.14076 D18 1.06114 -0.00001 -0.00128 0.00000 -0.00128 1.05986 D19 -1.05912 0.00000 -0.00124 0.00000 -0.00124 -1.06036 D20 -3.14059 0.00000 -0.00126 0.00000 -0.00126 3.14134 D21 -3.14058 -0.00001 -0.00151 0.00000 -0.00151 3.14110 D22 0.00087 0.00000 -0.00140 0.00000 -0.00140 -0.00052 D23 3.14108 0.00000 0.00011 0.00000 0.00011 3.14118 D24 -3.14106 -0.00001 -0.00040 0.00000 -0.00040 -3.14146 D25 -0.00061 0.00001 0.00049 0.00000 0.00049 -0.00011 D26 3.14153 0.00000 0.00007 0.00000 0.00007 -3.14158 D27 0.00106 -0.00003 -0.00080 0.00000 -0.00080 0.00026 D28 -0.00012 0.00001 0.00003 0.00000 0.00003 -0.00009 D29 -3.14059 -0.00002 -0.00085 0.00000 -0.00085 -3.14144 D30 0.00039 -0.00001 -0.00039 0.00000 -0.00039 0.00000 D31 3.14025 0.00003 0.00108 0.00000 0.00108 3.14134 D32 -3.14114 -0.00002 -0.00035 0.00000 -0.00035 -3.14149 D33 -0.00128 0.00002 0.00113 0.00000 0.00113 -0.00016 D34 -3.14118 -0.00001 -0.00031 0.00000 -0.00031 -3.14149 D35 0.00026 0.00000 -0.00034 0.00000 -0.00034 -0.00008 D36 -0.00073 0.00002 0.00058 0.00000 0.00058 -0.00015 D37 3.14071 0.00002 0.00055 0.00000 0.00055 3.14126 D38 -0.00106 0.00003 0.00084 0.00000 0.00084 -0.00022 D39 3.14126 0.00000 0.00014 0.00000 0.00014 3.14139 D40 3.14068 0.00002 0.00087 0.00000 0.00087 3.14155 D41 -0.00019 0.00000 0.00016 0.00000 0.00016 -0.00002 D42 0.00251 -0.00007 -0.00204 0.00000 -0.00204 0.00048 D43 -3.14073 -0.00002 -0.00084 0.00000 -0.00084 -3.14156 D44 -3.13981 -0.00004 -0.00133 0.00000 -0.00133 -3.14113 D45 0.00014 0.00000 -0.00013 0.00000 -0.00013 0.00001 D46 -0.00218 0.00006 0.00181 0.00000 0.00181 -0.00037 D47 3.14115 0.00002 0.00033 0.00000 0.00033 3.14148 D48 3.14106 0.00001 0.00061 0.00000 0.00061 -3.14151 D49 0.00121 -0.00003 -0.00087 0.00000 -0.00087 0.00034 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.013471 0.001800 NO RMS Displacement 0.003731 0.001200 NO Predicted change in Energy=-2.941481D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 21:16:06 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.263749 0.763263 -0.000014 2 6 0 5.639366 0.113042 0.000186 3 8 0 3.312422 -0.321826 -0.000162 4 8 0 6.579153 1.163593 0.000273 5 6 0 7.914834 0.703843 0.000507 6 6 0 2.007171 -0.069234 -0.000595 7 16 0 1.343491 1.473140 -0.002195 8 16 0 1.100063 -1.572678 0.000694 9 80 0 -1.085331 -0.421101 0.000497 10 6 0 -3.150636 1.832050 -0.000240 11 6 0 -3.016768 0.435967 0.000376 12 6 0 -4.170068 -0.362619 0.000599 13 6 0 -5.436699 0.228256 0.000391 14 6 0 -5.562851 1.618565 0.000221 15 6 0 -4.419184 2.418957 -0.000318 16 1 0 4.113739 1.383592 -0.887959 17 1 0 4.113518 1.383664 0.887836 18 1 0 5.753215 -0.528557 -0.889134 19 1 0 5.752949 -0.528497 0.889582 20 1 0 8.135714 0.098174 -0.892770 21 1 0 8.135580 0.098698 0.894174 22 1 0 8.557915 1.587322 0.000294 23 1 0 -2.270785 2.469895 -0.000567 24 1 0 -4.093915 -1.446523 0.000767 25 1 0 -6.323733 -0.400310 0.000379 26 1 0 -6.548616 2.076250 0.000086 27 1 0 -4.510727 3.502195 -0.000554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521548 0.000000 3 O 1.443067 2.367231 0.000000 4 O 2.349757 1.409559 3.588593 0.000000 5 C 3.651568 2.350915 4.715315 1.412592 0.000000 6 C 2.405244 3.636766 1.329468 4.735280 5.958031 7 S 3.005302 4.506043 2.664320 5.244805 6.616221 8 S 3.932623 4.842202 2.541488 6.124345 7.184960 9 Hg 5.478630 6.745878 4.398874 7.826594 9.070197 10 C 7.491023 8.956514 6.812511 9.752724 11.122836 11 C 7.287871 8.662156 6.374394 9.623468 10.934884 12 C 8.508636 9.820960 7.482601 10.857028 12.131867 13 C 9.715191 11.076665 8.766397 12.052201 13.360001 14 C 9.863753 11.302932 9.084910 12.150525 13.508690 15 C 8.839381 10.319480 8.203025 11.069749 12.452695 16 H 1.093507 2.175003 2.082965 2.629757 3.962292 17 H 1.093501 2.174998 2.083025 2.629744 3.962261 18 H 2.162832 1.102497 2.605855 2.082448 2.642511 19 H 2.162808 1.102496 2.605864 2.082462 2.642511 20 H 4.028829 2.651291 4.923139 2.086990 1.101620 21 H 4.028931 2.651509 4.923365 2.086989 1.101621 22 H 4.372520 3.269775 5.582118 2.023622 1.092743 23 H 6.753720 8.253803 6.242268 8.945828 10.337591 24 H 8.644866 9.857434 7.491246 10.987588 12.199759 25 H 10.651230 11.974109 9.636475 12.997318 14.281315 26 H 10.891795 12.345084 10.148441 13.159455 14.528417 27 H 9.192017 10.700970 8.707743 11.333776 12.736771 6 7 8 9 10 6 C 0.000000 7 S 1.679104 0.000000 8 S 1.755901 3.055531 0.000000 9 Hg 3.112456 3.080151 2.470239 0.000000 10 C 5.497077 4.508436 5.446156 3.056497 0.000000 11 C 5.049276 4.481918 4.580716 2.113058 1.402487 12 C 6.184202 5.811140 5.407266 3.085291 2.419879 13 C 7.449812 6.893527 6.780312 4.399553 2.792533 14 C 7.755894 6.907873 7.387723 4.920205 2.421643 15 C 6.891235 5.839776 6.811405 4.379555 1.397738 16 H 2.708458 2.909789 4.314102 5.574639 7.332142 17 H 2.708675 2.910878 4.313686 5.574278 7.331962 18 H 3.877284 4.923324 4.851165 6.897007 9.254251 19 H 3.877395 4.923935 4.850750 6.896672 9.254069 20 H 6.195405 6.986985 7.286316 9.278753 11.453586 21 H 6.195661 6.987492 7.286309 9.278688 11.453522 22 H 6.756954 7.215329 8.099701 9.850176 11.711109 23 H 4.974744 3.749202 5.263556 3.124605 1.086730 24 H 6.254612 6.171695 5.195510 3.178532 3.411572 25 H 8.337480 7.892791 7.515797 5.238443 3.879688 26 H 8.820691 7.915118 8.474490 6.007016 3.406744 27 H 7.432233 6.195880 7.565401 5.208222 2.153887 11 12 13 14 15 11 C 0.000000 12 C 1.402797 0.000000 13 C 2.428829 1.397673 0.000000 14 C 2.807325 2.421763 1.396021 0.000000 15 C 2.428789 2.792710 2.415473 1.395924 0.000000 16 H 7.247845 8.512358 9.660995 9.720106 8.641218 17 H 7.247530 8.512020 9.660702 9.719833 8.641044 18 H 8.867589 9.964472 11.250698 11.552248 10.628054 19 H 8.867289 9.964139 11.250402 11.551976 10.627873 20 H 11.193287 12.346769 13.602391 13.811578 12.798748 21 H 11.193189 12.346670 13.602293 13.811450 12.798664 22 H 11.631806 12.876483 14.060451 14.120800 13.003719 23 H 2.166415 3.410339 3.879170 3.400361 2.149002 24 H 2.168875 1.086576 2.146615 3.398903 3.879142 25 H 3.411067 2.153996 1.087164 2.157498 3.402290 26 H 3.894160 3.406696 2.156721 1.086835 2.156834 27 H 3.410816 3.879798 3.402367 2.157551 1.087099 16 17 18 19 20 16 H 0.000000 17 H 1.775795 0.000000 18 H 2.518769 3.082664 0.000000 19 H 3.082652 2.518749 1.778715 0.000000 20 H 4.222393 4.582696 2.463555 3.040898 0.000000 21 H 4.582811 4.222341 3.041265 2.463803 1.786944 22 H 4.536651 4.536725 3.624136 3.624273 1.787003 23 H 6.536793 6.536703 8.611902 8.611796 10.710570 24 H 8.727254 8.726901 9.929782 9.929426 12.359139 25 H 10.626019 10.625740 12.110342 12.110052 14.495579 26 H 10.721670 10.721421 12.605982 12.605729 14.843838 27 H 8.925098 8.924965 11.062777 11.062633 13.126914 21 22 23 24 25 21 H 0.000000 22 H 1.787005 0.000000 23 H 10.710536 10.864607 0.000000 24 H 12.359063 13.010497 4.319969 0.000000 25 H 14.495503 15.013798 4.966333 2.463058 0.000000 26 H 14.843710 15.114441 4.295904 4.293657 2.486750 27 H 13.126820 13.208184 2.466370 4.966241 4.303085 26 27 26 H 0.000000 27 H 2.487230 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.175261 0.661629 0.000270 2 6 0 5.556211 0.022814 0.000213 3 8 0 3.232946 -0.431296 -0.000402 4 8 0 6.487271 1.081107 0.000810 5 6 0 7.826712 0.632426 0.000873 6 6 0 1.925649 -0.189513 -0.000759 7 16 0 1.249227 1.347316 -0.001673 8 16 0 1.031014 -1.700413 -0.000185 9 80 0 -1.163836 -0.566961 0.000080 10 6 0 -3.247716 1.669021 0.000313 11 6 0 -3.102299 0.274094 0.000293 12 6 0 -4.248950 -0.534010 0.000117 13 6 0 -5.520428 0.046362 0.000141 14 6 0 -5.658081 1.435580 0.000604 15 6 0 -4.521077 2.245409 0.000466 16 1 0 4.020144 1.281102 -0.887395 17 1 0 4.019877 1.280359 0.888400 18 1 0 5.675389 -0.617413 -0.889397 19 1 0 5.675076 -0.618169 0.889319 20 1 0 8.052620 0.029015 -0.892675 21 1 0 8.052435 0.028720 0.894269 22 1 0 8.462459 1.521196 0.001083 23 1 0 -2.373174 2.314125 0.000304 24 1 0 -4.163830 -1.617247 -0.000209 25 1 0 -6.402230 -0.589523 -0.000184 26 1 0 -6.647601 1.885092 0.000650 27 1 0 -4.621582 3.327852 0.000723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561545 0.1139313 0.1046645 Leave Link 202 at Mon Feb 11 21:16:09 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1258.6318758130 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 21:16:11 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11293. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 261 261 262 262. Leave Link 302 at Mon Feb 11 21:16:15 2008, MaxMem= 222822400 cpu: 2.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 21:16:18 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Mon Feb 11 21:16:21 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1475.64982410592 DIIS: error= 1.11D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1475.64982410592 IErMin= 1 ErrMin= 1.11D-01 ErrMax= 1.11D-01 EMaxC= 1.00D-01 BMatC= 3.79D+00 BMatP= 3.79D+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= 0.432 Goal= None Shift= 0.000 GapD= 0.432 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.19D-02 MaxDP=7.40D-01 OVMax= 7.21D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 4.36D-03 CP: 9.00D-01 E= -1478.78938640612 Delta-E= -3.139562300204 Rises=F Damp=T DIIS: error= 8.58D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.78938640612 IErMin= 2 ErrMin= 8.58D-02 ErrMax= 8.58D-02 EMaxC= 1.00D-01 BMatC= 2.05D+00 BMatP= 3.79D+00 IDIUse=3 WtCom= 1.42D-01 WtEn= 8.58D-01 Coeff-Com: -0.174D+01 0.274D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.247D+00 0.125D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.63D-02 MaxDP=4.91D-01 DE=-3.14D+00 OVMax= 3.70D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 5.93D-03 CP: 5.95D-01 3.00D+00 E= -1488.78039490715 Delta-E= -9.991008501023 Rises=F Damp=F DIIS: error= 1.44D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1488.78039490715 IErMin= 3 ErrMin= 1.44D-02 ErrMax= 1.44D-02 EMaxC= 1.00D-01 BMatC= 8.84D-02 BMatP= 2.05D+00 IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 Coeff-Com: -0.202D+00 0.280D+00 0.922D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.173D+00 0.240D+00 0.933D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.50D-03 MaxDP=1.08D-01 DE=-9.99D+00 OVMax= 1.47D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.49D-03 CP: 5.92D-01 3.00D+00 9.73D-01 E= -1488.76281899602 Delta-E= 0.017575911125 Rises=F Damp=F DIIS: error= 1.77D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1488.78039490715 IErMin= 3 ErrMin= 1.44D-02 ErrMax= 1.77D-02 EMaxC= 1.00D-01 BMatC= 1.12D-01 BMatP= 8.84D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.543D+00 0.457D+00 Coeff: 0.000D+00 0.000D+00 0.543D+00 0.457D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=7.25D-02 DE= 1.76D-02 OVMax= 7.86D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 7.34D-04 CP: 5.90D-01 3.00D+00 1.01D+00 4.86D-01 E= -1488.86684212522 Delta-E= -0.104023129199 Rises=F Damp=F DIIS: error= 4.52D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.86684212522 IErMin= 5 ErrMin= 4.52D-03 ErrMax= 4.52D-03 EMaxC= 1.00D-01 BMatC= 5.31D-03 BMatP= 8.84D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.52D-02 Coeff-Com: 0.914D-02-0.202D-01 0.212D+00 0.242D+00 0.557D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.872D-02-0.193D-01 0.203D+00 0.231D+00 0.577D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=4.56D-04 MaxDP=1.96D-02 DE=-1.04D-01 OVMax= 3.39D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.04D-04 CP: 5.89D-01 3.00D+00 1.00D+00 5.71D-01 6.61D-01 E= -1488.87079405654 Delta-E= -0.003951931323 Rises=F Damp=F DIIS: error= 2.37D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.87079405654 IErMin= 6 ErrMin= 2.37D-03 ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 5.31D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 Coeff-Com: 0.335D-02-0.696D-02 0.467D-01 0.708D-01 0.373D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.270D+00 0.730D+00 Coeff: 0.327D-02-0.680D-02 0.456D-01 0.691D-01 0.371D+00 0.518D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=1.04D-02 DE=-3.95D-03 OVMax= 1.48D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.01D-04 CP: 5.89D-01 3.00D+00 1.01D+00 5.39D-01 7.55D-01 CP: 5.81D-01 E= -1488.87243716580 Delta-E= -0.001643109256 Rises=F Damp=F DIIS: error= 5.40D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.87243716580 IErMin= 7 ErrMin= 5.40D-04 ErrMax= 5.40D-04 EMaxC= 1.00D-01 BMatC= 9.78D-05 BMatP= 1.52D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.40D-03 Coeff-Com: -0.105D-02 0.802D-03 0.539D-02 0.164D-01 0.147D+00 0.282D+00 Coeff-Com: 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.425D-02 Coeff-En: 0.996D+00 Coeff: -0.104D-02 0.797D-03 0.536D-02 0.163D-01 0.146D+00 0.281D+00 Coeff: 0.552D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.08D-05 MaxDP=2.54D-03 DE=-1.64D-03 OVMax= 2.96D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.56D-05 CP: 5.89D-01 3.00D+00 1.01D+00 5.47D-01 7.56D-01 CP: 6.33D-01 6.68D-01 E= -1488.87253550376 Delta-E= -0.000098337959 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87253550376 IErMin= 8 ErrMin= 2.10D-04 ErrMax= 2.10D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 9.78D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: -0.110D-02 0.142D-02-0.222D-02 0.126D-02 0.404D-01 0.101D+00 Coeff-Com: 0.313D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.202D-01 0.980D+00 Coeff: -0.110D-02 0.141D-02-0.222D-02 0.126D-02 0.403D-01 0.101D+00 Coeff: 0.312D+00 0.547D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=4.69D-04 DE=-9.83D-05 OVMax= 7.55D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.90D-06 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.36D-01 6.96D-01 6.53D-01 E= -1488.87254521786 Delta-E= -0.000009714099 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87254521786 IErMin= 9 ErrMin= 4.41D-05 ErrMax= 4.41D-05 EMaxC= 1.00D-01 BMatC= 6.27D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-03 0.396D-03-0.145D-02-0.706D-03 0.890D-02 0.282D-01 Coeff-Com: 0.104D+00 0.250D+00 0.610D+00 Coeff: -0.290D-03 0.396D-03-0.145D-02-0.706D-03 0.890D-02 0.282D-01 Coeff: 0.104D+00 0.250D+00 0.610D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=2.87D-04 DE=-9.71D-06 OVMax= 3.36D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.05D-01 7.15D-01 6.21D-01 E= -1488.87254569675 Delta-E= -0.000000478894 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.87254569675 IErMin=10 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 6.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-04 0.601D-04-0.597D-03-0.554D-03 0.906D-03 0.560D-02 Coeff-Com: 0.276D-01 0.881D-01 0.388D+00 0.491D+00 Coeff: -0.362D-04 0.601D-04-0.597D-03-0.554D-03 0.906D-03 0.560D-02 Coeff: 0.276D-01 0.881D-01 0.388D+00 0.491D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=8.92D-05 DE=-4.79D-07 OVMax= 1.90D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.39D-01 7.06D-01 6.97D-01 7.39D-01 5.79D-01 E= -1488.87254589112 Delta-E= -0.000000194374 Rises=F Damp=F DIIS: error= 6.56D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1488.87254589112 IErMin=11 ErrMin= 6.56D-06 ErrMax= 6.56D-06 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.751D-05-0.511D-05-0.177D-03-0.236D-03-0.396D-03 0.983D-04 Coeff-Com: 0.441D-02 0.220D-01 0.161D+00 0.291D+00 0.522D+00 Coeff: 0.751D-05-0.511D-05-0.177D-03-0.236D-03-0.396D-03 0.983D-04 Coeff: 0.441D-02 0.220D-01 0.161D+00 0.291D+00 0.522D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.35D-07 MaxDP=1.73D-05 DE=-1.94D-07 OVMax= 3.59D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.26D-07 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.03D-01 7.49D-01 6.30D-01 CP: 6.98D-01 E= -1488.87254590652 Delta-E= -0.000000015399 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.87254590652 IErMin=12 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 5.86D-10 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-05-0.221D-05-0.234D-04-0.549D-04-0.284D-03-0.605D-03 Coeff-Com: -0.793D-03 0.520D-03 0.306D-01 0.810D-01 0.220D+00 0.670D+00 Coeff: 0.259D-05-0.221D-05-0.234D-04-0.549D-04-0.284D-03-0.605D-03 Coeff: -0.793D-03 0.520D-03 0.306D-01 0.810D-01 0.220D+00 0.670D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=7.35D-06 DE=-1.54D-08 OVMax= 7.24D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.04D-01 7.51D-01 6.38D-01 CP: 7.30D-01 7.87D-01 E= -1488.87254590706 Delta-E= -0.000000000539 Rises=F Damp=F DIIS: error= 4.89D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1488.87254590706 IErMin=13 ErrMin= 4.89D-07 ErrMax= 4.89D-07 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 5.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-05-0.153D-05 0.543D-05-0.425D-05-0.110D-03-0.354D-03 Coeff-Com: -0.904D-03-0.207D-02 0.715D-04 0.152D-01 0.640D-01 0.370D+00 Coeff-Com: 0.554D+00 Coeff: 0.124D-05-0.153D-05 0.543D-05-0.425D-05-0.110D-03-0.354D-03 Coeff: -0.904D-03-0.207D-02 0.715D-04 0.152D-01 0.640D-01 0.370D+00 Coeff: 0.554D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=3.97D-06 DE=-5.39D-10 OVMax= 3.38D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.04D-01 7.51D-01 6.41D-01 CP: 7.43D-01 8.57D-01 6.86D-01 E= -1488.87254590719 Delta-E= -0.000000000134 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1488.87254590719 IErMin=14 ErrMin= 2.48D-07 ErrMax= 2.48D-07 EMaxC= 1.00D-01 BMatC= 8.51D-12 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-06-0.384D-06 0.375D-05 0.138D-05-0.339D-04-0.134D-03 Coeff-Com: -0.344D-03-0.978D-03-0.176D-02 0.260D-02 0.163D-01 0.140D+00 Coeff-Com: 0.277D+00 0.567D+00 Coeff: 0.309D-06-0.384D-06 0.375D-05 0.138D-05-0.339D-04-0.134D-03 Coeff: -0.344D-03-0.978D-03-0.176D-02 0.260D-02 0.163D-01 0.140D+00 Coeff: 0.277D+00 0.567D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=7.13D-07 DE=-1.34D-10 OVMax= 1.47D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.04D-01 7.52D-01 6.42D-01 CP: 7.44D-01 8.60D-01 7.35D-01 7.24D-01 E= -1488.87254590708 Delta-E= 0.000000000118 Rises=F Damp=F DIIS: error= 8.02D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1488.87254590719 IErMin=15 ErrMin= 8.02D-08 ErrMax= 8.02D-08 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 8.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-07-0.603D-07 0.117D-05 0.165D-05 0.706D-06-0.171D-04 Coeff-Com: -0.397D-04-0.246D-03-0.125D-02-0.143D-02-0.266D-02 0.158D-01 Coeff-Com: 0.609D-01 0.338D+00 0.590D+00 Coeff: 0.335D-07-0.603D-07 0.117D-05 0.165D-05 0.706D-06-0.171D-04 Coeff: -0.397D-04-0.246D-03-0.125D-02-0.143D-02-0.266D-02 0.158D-01 Coeff: 0.609D-01 0.338D+00 0.590D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.16D-09 MaxDP=2.65D-07 DE= 1.18D-10 OVMax= 5.20D-07 SCF Done: E(RB+HF-LYP) = -1488.87254591 A.U. after 15 cycles Convg = 0.7159D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378892640783D+03 PE=-5.984506290412D+03 EE= 1.858109227910D+03 Leave Link 502 at Mon Feb 11 21:24:52 2008, MaxMem= 222822400 cpu: 509.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11293. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 21:24:57 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 21:24:59 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 21:27:11 2008, MaxMem= 222822400 cpu: 130.0 (Enter D:\g03w\l716.exe) Dipole = 1.54262751D-01-2.27721642D-01 6.90051773D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039187 0.000081259 -0.000034857 2 6 -0.000001720 -0.000065478 0.000003291 3 8 -0.000031691 0.000028130 0.000021848 4 8 0.000033159 0.000001702 -0.000001162 5 6 -0.000087103 0.000043872 0.000001006 6 6 0.000057393 -0.000054550 -0.000002579 7 16 0.000018383 -0.000008683 0.000008984 8 16 -0.000000810 0.000016793 0.000000861 9 80 0.000063200 0.000074105 -0.000008115 10 6 0.000063987 0.000011175 0.000011689 11 6 -0.000074071 -0.000116566 -0.000012541 12 6 0.000001769 0.000009781 -0.000011601 13 6 -0.000017405 -0.000005082 0.000014152 14 6 -0.000024327 0.000009649 -0.000041629 15 6 0.000000033 0.000023148 0.000028961 16 1 -0.000002076 -0.000021683 0.000001187 17 1 -0.000015076 -0.000026565 0.000007127 18 1 -0.000002278 0.000013996 0.000003015 19 1 0.000001639 0.000012452 -0.000002028 20 1 0.000021084 -0.000009443 -0.000003746 21 1 0.000020938 -0.000010768 0.000002908 22 1 0.000018627 -0.000001142 0.000000778 23 1 -0.000001006 0.000002574 -0.000000875 24 1 0.000003065 -0.000001592 0.000005849 25 1 -0.000000459 -0.000009179 0.000008362 26 1 -0.000004902 -0.000001367 0.000005954 27 1 -0.000001167 0.000003462 -0.000006838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116566 RMS 0.000030411 Leave Link 716 at Mon Feb 11 21:27:13 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108276 RMS 0.000023710 Search for a local minimum. Step number 19 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 8 9 11 10 12 14 13 16 15 18 17 19 Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00245 0.00470 0.00479 0.00483 0.00521 Eigenvalues --- 0.00562 0.00615 0.00622 0.00710 0.01584 Eigenvalues --- 0.01851 0.02731 0.04837 0.05214 0.05511 Eigenvalues --- 0.05603 0.05761 0.09539 0.09974 0.10055 Eigenvalues --- 0.10616 0.11008 0.12618 0.13370 0.13527 Eigenvalues --- 0.14526 0.15965 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16004 0.16040 0.17006 0.18117 Eigenvalues --- 0.19297 0.20275 0.21826 0.21924 0.21994 Eigenvalues --- 0.22010 0.22342 0.23399 0.23770 0.24914 Eigenvalues --- 0.25049 0.25115 0.25575 0.27680 0.27884 Eigenvalues --- 0.27914 0.27927 0.28052 0.28097 0.28201 Eigenvalues --- 0.28802 0.28994 0.29217 0.29223 0.29335 Eigenvalues --- 0.29708 0.29785 0.30167 0.30353 0.30973 Eigenvalues --- 0.31562 0.32379 0.41566 0.43560 0.52461 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.68282201D-07. Quartic linear search produced a step of 0.03138. Iteration 1 RMS(Cart)= 0.00120197 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87531 0.00002 0.00000 0.00019 0.00019 2.87550 R2 2.72700 -0.00004 0.00001 0.00008 0.00009 2.72709 R3 2.06643 -0.00001 0.00000 -0.00013 -0.00013 2.06630 R4 2.06642 -0.00001 0.00000 -0.00012 -0.00012 2.06629 R5 2.66368 0.00001 0.00000 0.00004 0.00004 2.66372 R6 2.08342 -0.00001 0.00000 -0.00012 -0.00013 2.08329 R7 2.08342 -0.00001 -0.00001 -0.00012 -0.00012 2.08329 R8 2.51233 -0.00009 0.00000 -0.00020 -0.00020 2.51213 R9 2.66941 -0.00003 0.00000 -0.00010 -0.00011 2.66930 R10 2.08176 0.00001 0.00000 0.00005 0.00005 2.08181 R11 2.08176 0.00001 0.00000 0.00005 0.00005 2.08181 R12 2.06499 0.00001 0.00000 0.00003 0.00003 2.06502 R13 3.17305 -0.00002 0.00001 0.00016 0.00017 3.17322 R14 3.31817 -0.00004 0.00000 -0.00023 -0.00023 3.31794 R15 4.66807 0.00000 -0.00001 0.00002 0.00001 4.66809 R16 3.99310 0.00003 0.00000 0.00024 0.00025 3.99335 R17 2.65032 0.00003 0.00000 0.00006 0.00006 2.65038 R18 2.64134 0.00003 0.00000 0.00003 0.00003 2.64137 R19 2.05362 0.00000 0.00000 -0.00001 -0.00001 2.05361 R20 2.65090 0.00000 0.00000 -0.00005 -0.00005 2.65085 R21 2.64122 0.00003 0.00000 0.00005 0.00005 2.64127 R22 2.05333 0.00000 0.00000 -0.00002 -0.00002 2.05331 R23 2.63810 0.00003 0.00000 0.00003 0.00002 2.63812 R24 2.05444 0.00000 0.00000 0.00000 0.00000 2.05445 R25 2.63791 0.00003 0.00000 0.00004 0.00004 2.63795 R26 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R27 2.05432 0.00001 0.00000 0.00001 0.00001 2.05432 A1 1.84905 -0.00002 0.00000 -0.00017 -0.00017 1.84888 A2 1.94610 0.00001 0.00000 0.00005 0.00005 1.94615 A3 1.94610 0.00001 0.00000 0.00004 0.00004 1.94614 A4 1.91351 0.00000 0.00000 -0.00013 -0.00013 1.91338 A5 1.91360 -0.00001 0.00000 -0.00021 -0.00021 1.91339 A6 1.89505 0.00001 0.00001 0.00038 0.00039 1.89545 A7 1.85905 -0.00001 0.00000 -0.00007 -0.00007 1.85898 A8 1.91978 0.00000 0.00000 0.00003 0.00003 1.91982 A9 1.91975 0.00000 0.00000 0.00005 0.00005 1.91980 A10 1.94436 0.00000 0.00000 -0.00013 -0.00013 1.94423 A11 1.94438 0.00000 0.00000 -0.00012 -0.00012 1.94425 A12 1.87701 0.00000 0.00001 0.00024 0.00024 1.87726 A13 2.09945 -0.00009 -0.00001 -0.00030 -0.00030 2.09914 A14 1.96910 0.00001 0.00000 0.00008 0.00008 1.96918 A15 1.94808 0.00002 0.00000 0.00020 0.00021 1.94828 A16 1.94808 0.00002 0.00000 0.00021 0.00021 1.94828 A17 1.86850 0.00002 0.00000 0.00018 0.00019 1.86868 A18 1.89190 -0.00002 0.00000 -0.00024 -0.00024 1.89166 A19 1.90324 -0.00002 0.00000 -0.00019 -0.00019 1.90305 A20 1.90324 -0.00002 0.00000 -0.00018 -0.00019 1.90306 A21 2.16830 -0.00005 0.00000 -0.00019 -0.00019 2.16811 A22 1.92252 0.00006 0.00000 0.00034 0.00035 1.92287 A23 2.19236 -0.00001 0.00000 -0.00015 -0.00015 2.19221 A24 1.62871 -0.00003 0.00000 -0.00023 -0.00024 1.62847 A25 3.07427 -0.00007 0.00000 -0.00072 -0.00072 3.07354 A26 2.09972 0.00000 0.00000 0.00001 0.00001 2.09973 A27 2.10247 0.00000 0.00000 0.00004 0.00004 2.10251 A28 2.08099 0.00000 0.00000 -0.00004 -0.00004 2.08094 A29 2.08403 -0.00011 -0.00001 -0.00058 -0.00059 2.08344 A30 2.11832 0.00010 0.00001 0.00056 0.00057 2.11889 A31 2.08083 0.00001 0.00000 0.00002 0.00002 2.08085 A32 2.09948 0.00000 0.00000 -0.00002 -0.00002 2.09945 A33 2.10629 0.00000 0.00000 0.00000 0.00000 2.10628 A34 2.07742 0.00000 0.00000 0.00003 0.00003 2.07745 A35 2.09777 0.00000 0.00000 0.00003 0.00003 2.09780 A36 2.08862 -0.00001 0.00000 -0.00006 -0.00007 2.08856 A37 2.09679 0.00000 0.00000 0.00003 0.00003 2.09683 A38 2.09093 0.00000 0.00000 -0.00002 -0.00002 2.09091 A39 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A40 2.09629 0.00000 0.00000 0.00002 0.00002 2.09631 A41 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09762 A42 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A43 2.09711 0.00000 0.00000 0.00001 0.00001 2.09712 D1 3.14155 0.00001 -0.00001 -0.00006 -0.00007 3.14148 D2 1.03214 0.00001 0.00000 0.00011 0.00011 1.03225 D3 -1.03222 0.00000 -0.00001 -0.00022 -0.00024 -1.03245 D4 1.06076 0.00001 0.00000 0.00017 0.00016 1.06092 D5 -1.04866 0.00001 0.00000 0.00034 0.00034 -1.04831 D6 -3.11301 0.00001 -0.00001 0.00000 0.00000 -3.11301 D7 -1.06073 -0.00001 -0.00001 -0.00039 -0.00040 -1.06114 D8 3.11304 -0.00001 0.00000 -0.00022 -0.00022 3.11282 D9 1.04869 -0.00002 -0.00001 -0.00056 -0.00057 1.04812 D10 -3.14138 0.00000 0.00004 0.00014 0.00018 -3.14120 D11 -1.03926 -0.00001 0.00004 0.00003 0.00007 -1.03919 D12 1.03963 0.00000 0.00005 0.00030 0.00034 1.03997 D13 3.14156 0.00000 0.00001 0.00030 0.00031 -3.14131 D14 -1.04804 -0.00001 0.00001 0.00023 0.00023 -1.04780 D15 1.04799 0.00000 0.00001 0.00036 0.00037 1.04837 D16 0.00086 -0.00001 0.00006 -0.00071 -0.00065 0.00021 D17 -3.14076 -0.00002 0.00006 -0.00070 -0.00064 -3.14140 D18 1.05986 0.00000 0.00003 0.00144 0.00146 1.06132 D19 -1.06036 0.00000 0.00003 0.00145 0.00148 -1.05888 D20 3.14134 0.00000 0.00003 0.00144 0.00147 -3.14038 D21 3.14110 0.00001 0.00003 0.00063 0.00066 -3.14143 D22 -0.00052 0.00001 0.00003 0.00064 0.00067 0.00015 D23 3.14118 0.00000 0.00000 0.00028 0.00028 3.14146 D24 -3.14146 0.00000 0.00001 -0.00007 -0.00006 -3.14152 D25 -0.00011 0.00000 -0.00001 0.00036 0.00035 0.00024 D26 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14156 D27 0.00026 -0.00001 0.00002 -0.00046 -0.00044 -0.00019 D28 -0.00009 0.00000 0.00000 0.00041 0.00041 0.00032 D29 -3.14144 0.00000 0.00002 -0.00001 0.00001 -3.14143 D30 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D31 3.14134 0.00001 -0.00002 0.00026 0.00023 3.14157 D32 -3.14149 0.00000 0.00001 -0.00044 -0.00043 3.14126 D33 -0.00016 0.00000 -0.00002 -0.00019 -0.00021 -0.00037 D34 -3.14149 0.00000 0.00001 -0.00032 -0.00032 3.14138 D35 -0.00008 0.00000 0.00001 0.00053 0.00054 0.00046 D36 -0.00015 0.00000 -0.00001 0.00010 0.00009 -0.00006 D37 3.14126 0.00001 -0.00001 0.00096 0.00095 -3.14097 D38 -0.00022 0.00001 -0.00002 0.00071 0.00069 0.00048 D39 3.14139 0.00000 0.00000 0.00086 0.00086 -3.14093 D40 3.14155 0.00000 -0.00002 -0.00013 -0.00015 3.14140 D41 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D42 0.00048 -0.00001 0.00004 -0.00117 -0.00112 -0.00065 D43 -3.14156 0.00000 0.00002 0.00043 0.00044 -3.14112 D44 -3.14113 -0.00001 0.00003 -0.00132 -0.00129 3.14076 D45 0.00001 0.00000 0.00000 0.00027 0.00027 0.00028 D46 -0.00037 0.00001 -0.00004 0.00081 0.00077 0.00040 D47 3.14148 0.00000 -0.00001 0.00056 0.00055 -3.14115 D48 -3.14151 0.00000 -0.00001 -0.00078 -0.00080 3.14088 D49 0.00034 -0.00001 0.00002 -0.00104 -0.00102 -0.00068 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004982 0.001800 NO RMS Displacement 0.001202 0.001200 NO Predicted change in Energy=-2.344021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 21:27:15 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.263336 0.762843 0.000883 2 6 0 5.639220 0.112956 0.000403 3 8 0 3.312462 -0.322708 0.000914 4 8 0 6.578656 1.163846 0.000214 5 6 0 7.914482 0.704689 -0.000597 6 6 0 2.007280 -0.070326 0.000850 7 16 0 1.343638 1.472164 0.000441 8 16 0 1.099931 -1.573481 0.001227 9 80 0 -1.084964 -0.420942 0.000528 10 6 0 -3.150213 1.831782 -0.000486 11 6 0 -3.016765 0.435627 -0.000054 12 6 0 -4.170271 -0.362612 0.000173 13 6 0 -5.436745 0.228667 0.000037 14 6 0 -5.562511 1.619023 -0.000898 15 6 0 -4.418592 2.419087 -0.000915 16 1 0 4.112670 1.383084 -0.886929 17 1 0 4.113136 1.382742 0.889009 18 1 0 5.752954 -0.528325 -0.889077 19 1 0 5.753467 -0.528503 0.889692 20 1 0 8.135670 0.100607 -0.894902 21 1 0 8.135876 0.098049 0.891926 22 1 0 8.557358 1.588336 0.000588 23 1 0 -2.270197 2.469390 -0.000819 24 1 0 -4.094426 -1.446526 0.001087 25 1 0 -6.323934 -0.399684 0.000841 26 1 0 -6.548151 2.076980 -0.000558 27 1 0 -4.509801 3.502356 -0.001224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521647 0.000000 3 O 1.443116 2.367193 0.000000 4 O 2.349790 1.409579 3.588575 0.000000 5 C 3.651609 2.350950 4.715308 1.412535 0.000000 6 C 2.404987 3.636562 1.329360 4.735047 5.957826 7 S 3.004625 4.505493 2.664176 5.244089 6.615512 8 S 3.932625 4.842439 2.541599 6.124491 7.185274 9 Hg 5.477743 6.745347 4.398524 7.825768 9.069569 10 C 7.490217 8.955920 6.812342 9.751771 11.121952 11 C 7.287451 8.661997 6.374496 9.623015 10.934558 12 C 8.508371 9.821012 7.482840 10.856773 12.131792 13 C 9.714778 11.076569 8.766563 12.051739 13.359710 14 C 9.863078 11.302522 9.084904 12.149697 13.507973 15 C 8.838496 10.318809 8.202843 11.068654 12.451661 16 H 1.093439 2.175072 2.082865 2.629863 3.962270 17 H 1.093436 2.175065 2.082871 2.629955 3.962497 18 H 2.162893 1.102430 2.605832 2.082323 2.642333 19 H 2.162879 1.102432 2.605913 2.082344 2.642605 20 H 4.029387 2.652166 4.923922 2.087104 1.101645 21 H 4.028954 2.651099 4.923033 2.087105 1.101646 22 H 4.372650 3.269905 5.582206 2.023722 1.092760 23 H 6.752730 8.252979 6.241948 8.944644 10.336434 24 H 8.644853 9.857781 7.491659 10.987662 12.200065 25 H 10.650904 11.974132 9.636704 12.996979 14.281181 26 H 10.891060 12.344610 10.148408 13.158529 14.527592 27 H 9.190912 10.700030 8.707406 11.332366 12.735373 6 7 8 9 10 6 C 0.000000 7 S 1.679194 0.000000 8 S 1.755778 3.055380 0.000000 9 Hg 3.112058 3.079280 2.470246 0.000000 10 C 5.497067 4.508218 5.446058 3.056145 0.000000 11 C 5.049457 4.481911 4.580797 2.113189 1.402519 12 C 6.184462 5.811162 5.407517 3.085858 2.419894 13 C 7.450026 6.893466 6.780551 4.399998 2.792527 14 C 7.756006 6.907711 7.387843 4.920354 2.421662 15 C 6.891226 5.839517 6.811365 4.379365 1.397752 16 H 2.707991 2.909105 4.313547 5.572925 7.330524 17 H 2.708295 2.909925 4.313562 5.573412 7.331376 18 H 3.877088 4.922932 4.851352 6.896380 9.253436 19 H 3.877356 4.923416 4.851468 6.896834 9.254128 20 H 6.195866 6.986737 7.287471 9.278680 11.452864 21 H 6.195325 6.986947 7.286417 9.278353 11.453298 22 H 6.756825 7.214655 8.100019 9.849446 11.710102 23 H 4.974633 3.748903 5.263324 3.123908 1.086725 24 H 6.254977 6.171814 5.195908 3.179415 3.411576 25 H 8.337721 7.892749 7.516087 5.239013 3.879684 26 H 8.820788 7.914931 8.474610 6.007164 3.406773 27 H 7.432119 6.195517 7.565264 5.207857 2.153902 11 12 13 14 15 11 C 0.000000 12 C 1.402769 0.000000 13 C 2.428813 1.397700 0.000000 14 C 2.807356 2.421820 1.396033 0.000000 15 C 2.428834 2.792761 2.415488 1.395942 0.000000 16 H 7.246590 8.511258 9.659746 9.718531 8.639487 17 H 7.247272 8.511822 9.660351 9.719357 8.640391 18 H 8.867217 9.964367 11.250463 11.551611 10.627154 19 H 8.867816 9.964905 11.251028 11.552332 10.627899 20 H 11.193293 12.347142 13.602490 13.811046 12.797814 21 H 11.193346 12.347011 13.602520 13.811455 12.798400 22 H 11.631383 12.876286 14.060000 14.119903 13.002516 23 H 2.166462 3.410354 3.879158 3.400361 2.148983 24 H 2.168837 1.086565 2.146647 3.398952 3.879183 25 H 3.411028 2.153982 1.087166 2.157532 3.402324 26 H 3.894191 3.406746 2.156730 1.086835 2.156863 27 H 3.410863 3.879853 3.402392 2.157578 1.087102 16 17 18 19 20 16 H 0.000000 17 H 1.775938 0.000000 18 H 2.518734 3.082657 0.000000 19 H 3.082655 2.518640 1.778769 0.000000 20 H 4.222481 4.583338 2.464330 3.042276 0.000000 21 H 4.582775 4.222900 3.040170 2.463421 1.786830 22 H 4.537077 4.536813 3.624423 3.623993 1.786915 23 H 6.535001 6.536019 8.610822 8.611595 10.709463 24 H 8.726493 8.726811 9.930074 9.930427 12.360083 25 H 10.624928 10.625362 12.110315 12.110750 14.495957 26 H 10.720085 10.720836 12.605326 12.605986 14.843196 27 H 8.923160 8.924142 11.061591 11.062379 13.125490 21 22 23 24 25 21 H 0.000000 22 H 1.786921 0.000000 23 H 10.710117 10.863343 0.000000 24 H 12.359595 13.010689 4.319979 0.000000 25 H 14.495788 15.013496 4.966324 2.463044 0.000000 26 H 14.843629 15.113410 4.295913 4.293701 2.486793 27 H 13.126315 13.206593 2.466342 4.966284 4.303139 26 27 26 H 0.000000 27 H 2.487281 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.174696 0.661409 -0.000632 2 6 0 -5.555926 0.022965 0.000160 3 8 0 -3.232865 -0.431998 -0.000249 4 8 0 -6.486608 1.081616 -0.000051 5 6 0 -7.826198 0.633563 0.000992 6 6 0 -1.925633 -0.190457 -0.000331 7 16 0 -1.249211 1.346471 -0.000578 8 16 0 -1.030792 -1.701092 -0.000122 9 80 0 1.163595 -0.566728 0.000032 10 6 0 3.247471 1.668777 0.000053 11 6 0 3.102439 0.273778 0.000198 12 6 0 4.249279 -0.534008 0.000261 13 6 0 5.520617 0.046738 0.000112 14 6 0 5.657919 1.436003 0.000473 15 6 0 4.520680 2.245534 0.000199 16 1 0 -4.018854 1.280742 0.886920 17 1 0 -4.019388 1.279676 -0.889017 18 1 0 -5.674947 -0.616985 0.889907 19 1 0 -5.675526 -0.617889 -0.888862 20 1 0 -8.052360 0.031704 0.895553 21 1 0 -8.052652 0.028416 -0.891275 22 1 0 -8.461718 1.522516 -0.000534 23 1 0 2.372778 2.313668 0.000154 24 1 0 4.164440 -1.617256 -0.000206 25 1 0 6.402560 -0.588955 -0.000463 26 1 0 6.647326 1.885763 -0.000088 27 1 0 4.620877 3.328009 0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561363 0.1139443 0.1046754 Leave Link 202 at Mon Feb 11 21:27:17 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1258.6678993755 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 21:27:19 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11294. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 262 262 262 262. Leave Link 302 at Mon Feb 11 21:27:24 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 21:27:26 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Mon Feb 11 21:27:29 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1475.64992256206 DIIS: error= 1.11D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1475.64992256206 IErMin= 1 ErrMin= 1.11D-01 ErrMax= 1.11D-01 EMaxC= 1.00D-01 BMatC= 3.79D+00 BMatP= 3.79D+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= 0.432 Goal= None Shift= 0.000 GapD= 0.432 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.19D-02 MaxDP=7.40D-01 OVMax= 7.20D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 4.36D-03 CP: 9.00D-01 E= -1478.78948426178 Delta-E= -3.139561699721 Rises=F Damp=T DIIS: error= 8.58D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.78948426178 IErMin= 2 ErrMin= 8.58D-02 ErrMax= 8.58D-02 EMaxC= 1.00D-01 BMatC= 2.05D+00 BMatP= 3.79D+00 IDIUse=3 WtCom= 1.42D-01 WtEn= 8.58D-01 Coeff-Com: -0.174D+01 0.274D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.247D+00 0.125D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.63D-02 MaxDP=4.91D-01 DE=-3.14D+00 OVMax= 3.70D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 5.93D-03 CP: 5.95D-01 3.00D+00 E= -1488.78049369343 Delta-E= -9.991009431653 Rises=F Damp=F DIIS: error= 1.44D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1488.78049369343 IErMin= 3 ErrMin= 1.44D-02 ErrMax= 1.44D-02 EMaxC= 1.00D-01 BMatC= 8.83D-02 BMatP= 2.05D+00 IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 Coeff-Com: -0.201D+00 0.279D+00 0.922D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.172D+00 0.239D+00 0.933D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.50D-03 MaxDP=1.08D-01 DE=-9.99D+00 OVMax= 1.47D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.49D-03 CP: 5.92D-01 3.00D+00 9.73D-01 E= -1488.76297653892 Delta-E= 0.017517154514 Rises=F Damp=F DIIS: error= 1.77D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1488.78049369343 IErMin= 3 ErrMin= 1.44D-02 ErrMax= 1.77D-02 EMaxC= 1.00D-01 BMatC= 1.12D-01 BMatP= 8.83D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.543D+00 0.457D+00 Coeff: 0.000D+00 0.000D+00 0.543D+00 0.457D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=7.24D-02 DE= 1.75D-02 OVMax= 7.85D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 7.33D-04 CP: 5.90D-01 3.00D+00 1.01D+00 4.86D-01 E= -1488.86683435507 Delta-E= -0.103857816152 Rises=F Damp=F DIIS: error= 4.51D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.86683435507 IErMin= 5 ErrMin= 4.51D-03 ErrMax= 4.51D-03 EMaxC= 1.00D-01 BMatC= 5.31D-03 BMatP= 8.83D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.51D-02 Coeff-Com: 0.895D-02-0.200D-01 0.212D+00 0.242D+00 0.557D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.855D-02-0.191D-01 0.202D+00 0.231D+00 0.577D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=4.56D-04 MaxDP=1.96D-02 DE=-1.04D-01 OVMax= 3.40D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.04D-04 CP: 5.89D-01 3.00D+00 1.00D+00 5.71D-01 6.61D-01 E= -1488.87079458040 Delta-E= -0.003960225330 Rises=F Damp=F DIIS: error= 2.37D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.87079458040 IErMin= 6 ErrMin= 2.37D-03 ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 5.31D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 Coeff-Com: 0.325D-02-0.683D-02 0.467D-01 0.709D-01 0.373D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.270D+00 0.730D+00 Coeff: 0.317D-02-0.666D-02 0.456D-01 0.692D-01 0.371D+00 0.518D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=1.04D-02 DE=-3.96D-03 OVMax= 1.48D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.01D-04 CP: 5.89D-01 3.00D+00 1.01D+00 5.40D-01 7.55D-01 CP: 5.81D-01 E= -1488.87243751799 Delta-E= -0.001642937591 Rises=F Damp=F DIIS: error= 5.38D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.87243751799 IErMin= 7 ErrMin= 5.38D-04 ErrMax= 5.38D-04 EMaxC= 1.00D-01 BMatC= 9.77D-05 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.38D-03 Coeff-Com: -0.106D-02 0.821D-03 0.538D-02 0.164D-01 0.147D+00 0.282D+00 Coeff-Com: 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.415D-02 Coeff-En: 0.996D+00 Coeff: -0.106D-02 0.817D-03 0.535D-02 0.163D-01 0.146D+00 0.281D+00 Coeff: 0.552D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.08D-05 MaxDP=2.54D-03 DE=-1.64D-03 OVMax= 2.96D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.56D-05 CP: 5.89D-01 3.00D+00 1.01D+00 5.47D-01 7.56D-01 CP: 6.33D-01 6.68D-01 E= -1488.87253564994 Delta-E= -0.000098131948 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87253564994 IErMin= 8 ErrMin= 2.11D-04 ErrMax= 2.11D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 9.77D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.109D-02 0.141D-02-0.223D-02 0.125D-02 0.402D-01 0.101D+00 Coeff-Com: 0.313D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.207D-01 0.979D+00 Coeff: -0.109D-02 0.140D-02-0.222D-02 0.124D-02 0.402D-01 0.101D+00 Coeff: 0.312D+00 0.547D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=4.69D-04 DE=-9.81D-05 OVMax= 7.55D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.90D-06 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.36D-01 6.96D-01 6.53D-01 E= -1488.87254536445 Delta-E= -0.000009714514 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87254536445 IErMin= 9 ErrMin= 4.41D-05 ErrMax= 4.41D-05 EMaxC= 1.00D-01 BMatC= 6.27D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-03 0.393D-03-0.145D-02-0.711D-03 0.888D-02 0.282D-01 Coeff-Com: 0.104D+00 0.251D+00 0.610D+00 Coeff: -0.288D-03 0.393D-03-0.145D-02-0.711D-03 0.888D-02 0.282D-01 Coeff: 0.104D+00 0.251D+00 0.610D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=2.87D-04 DE=-9.71D-06 OVMax= 3.36D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.59D-01 CP: 6.38D-01 7.06D-01 7.15D-01 6.21D-01 E= -1488.87254584436 Delta-E= -0.000000479908 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.87254584436 IErMin=10 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 6.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-04 0.597D-04-0.597D-03-0.556D-03 0.901D-03 0.562D-02 Coeff-Com: 0.278D-01 0.883D-01 0.388D+00 0.491D+00 Coeff: -0.359D-04 0.597D-04-0.597D-03-0.556D-03 0.901D-03 0.562D-02 Coeff: 0.278D-01 0.883D-01 0.388D+00 0.491D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=8.89D-05 DE=-4.80D-07 OVMax= 1.90D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 6.97D-01 7.39D-01 5.79D-01 E= -1488.87254603808 Delta-E= -0.000000193725 Rises=F Damp=F DIIS: error= 6.55D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1488.87254603808 IErMin=11 ErrMin= 6.55D-06 ErrMax= 6.55D-06 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.734D-05-0.489D-05-0.177D-03-0.236D-03-0.400D-03 0.982D-04 Coeff-Com: 0.445D-02 0.220D-01 0.161D+00 0.291D+00 0.522D+00 Coeff: 0.734D-05-0.489D-05-0.177D-03-0.236D-03-0.400D-03 0.982D-04 Coeff: 0.445D-02 0.220D-01 0.161D+00 0.291D+00 0.522D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.35D-07 MaxDP=1.72D-05 DE=-1.94D-07 OVMax= 3.58D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.26D-07 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.03D-01 7.49D-01 6.30D-01 CP: 6.99D-01 E= -1488.87254605343 Delta-E= -0.000000015350 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.87254605343 IErMin=12 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 5.86D-10 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-05-0.212D-05-0.233D-04-0.549D-04-0.285D-03-0.607D-03 Coeff-Com: -0.791D-03 0.510D-03 0.306D-01 0.810D-01 0.220D+00 0.669D+00 Coeff: 0.252D-05-0.212D-05-0.233D-04-0.549D-04-0.285D-03-0.607D-03 Coeff: -0.791D-03 0.510D-03 0.306D-01 0.810D-01 0.220D+00 0.669D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=7.34D-06 DE=-1.53D-08 OVMax= 7.25D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.04D-01 7.51D-01 6.39D-01 CP: 7.30D-01 7.86D-01 E= -1488.87254605399 Delta-E= -0.000000000554 Rises=F Damp=F DIIS: error= 4.89D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1488.87254605399 IErMin=13 ErrMin= 4.89D-07 ErrMax= 4.89D-07 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 5.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-05-0.152D-05 0.545D-05-0.425D-05-0.110D-03-0.354D-03 Coeff-Com: -0.907D-03-0.207D-02 0.811D-04 0.152D-01 0.642D-01 0.370D+00 Coeff-Com: 0.554D+00 Coeff: 0.123D-05-0.152D-05 0.545D-05-0.425D-05-0.110D-03-0.354D-03 Coeff: -0.907D-03-0.207D-02 0.811D-04 0.152D-01 0.642D-01 0.370D+00 Coeff: 0.554D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=3.97D-06 DE=-5.54D-10 OVMax= 3.38D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.04D-01 7.51D-01 6.41D-01 CP: 7.43D-01 8.56D-01 6.86D-01 E= -1488.87254605411 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1488.87254605411 IErMin=14 ErrMin= 2.48D-07 ErrMax= 2.48D-07 EMaxC= 1.00D-01 BMatC= 8.52D-12 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-06-0.391D-06 0.375D-05 0.138D-05-0.338D-04-0.134D-03 Coeff-Com: -0.345D-03-0.978D-03-0.175D-02 0.261D-02 0.163D-01 0.140D+00 Coeff-Com: 0.277D+00 0.567D+00 Coeff: 0.314D-06-0.391D-06 0.375D-05 0.138D-05-0.338D-04-0.134D-03 Coeff: -0.345D-03-0.978D-03-0.175D-02 0.261D-02 0.163D-01 0.140D+00 Coeff: 0.277D+00 0.567D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=7.13D-07 DE=-1.25D-10 OVMax= 1.47D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.04D-01 7.51D-01 6.43D-01 CP: 7.44D-01 8.60D-01 7.35D-01 7.25D-01 E= -1488.87254605394 Delta-E= 0.000000000173 Rises=F Damp=F DIIS: error= 8.02D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1488.87254605411 IErMin=15 ErrMin= 8.02D-08 ErrMax= 8.02D-08 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 8.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-07-0.657D-07 0.117D-05 0.166D-05 0.784D-06-0.170D-04 Coeff-Com: -0.398D-04-0.245D-03-0.124D-02-0.143D-02-0.267D-02 0.157D-01 Coeff-Com: 0.608D-01 0.339D+00 0.591D+00 Coeff: 0.375D-07-0.657D-07 0.117D-05 0.166D-05 0.784D-06-0.170D-04 Coeff: -0.398D-04-0.245D-03-0.124D-02-0.143D-02-0.267D-02 0.157D-01 Coeff: 0.608D-01 0.339D+00 0.591D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.17D-09 MaxDP=2.65D-07 DE= 1.73D-10 OVMax= 5.20D-07 SCF Done: E(RB+HF-LYP) = -1488.87254605 A.U. after 15 cycles Convg = 0.7166D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378893109161D+03 PE=-5.984578552114D+03 EE= 1.858144997523D+03 Leave Link 502 at Mon Feb 11 21:36:02 2008, MaxMem= 222822400 cpu: 511.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11294. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 21:36:07 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 21:36:09 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 21:38:21 2008, MaxMem= 222822400 cpu: 130.0 (Enter D:\g03w\l716.exe) Dipole =-1.55393000D-01-2.26927071D-01 4.81468846D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032790 -0.000065376 -0.000012458 2 6 -0.000016290 0.000035257 -0.000009587 3 8 0.000012733 0.000026783 0.000007475 4 8 0.000036897 0.000021126 0.000015025 5 6 -0.000009096 0.000009299 -0.000000863 6 6 -0.000005662 -0.000003288 -0.000001767 7 16 -0.000002014 -0.000007456 0.000001476 8 16 0.000015232 -0.000010942 -0.000001684 9 80 -0.000014291 0.000032557 -0.000000246 10 6 0.000021732 0.000003899 -0.000037744 11 6 -0.000013628 -0.000049807 -0.000003646 12 6 -0.000001818 0.000011491 0.000047194 13 6 -0.000001879 -0.000007668 -0.000019420 14 6 -0.000008650 0.000000946 0.000086981 15 6 -0.000000541 0.000011388 -0.000018674 16 1 0.000000836 0.000018580 -0.000012649 17 1 -0.000004569 0.000020167 0.000016020 18 1 -0.000012644 -0.000022583 -0.000014999 19 1 -0.000003145 -0.000021336 0.000013659 20 1 -0.000009092 -0.000004543 -0.000005995 21 1 -0.000006160 0.000004197 0.000007656 22 1 -0.000007391 0.000008280 -0.000002145 23 1 0.000002815 0.000001699 0.000015277 24 1 0.000002618 -0.000008937 -0.000017014 25 1 -0.000002031 -0.000004381 -0.000019261 26 1 -0.000004018 -0.000000861 -0.000028424 27 1 -0.000002735 0.000001510 -0.000004185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086981 RMS 0.000020021 Leave Link 716 at Mon Feb 11 21:38:23 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038408 RMS 0.000011643 Search for a local minimum. Step number 20 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 8 9 11 10 12 14 13 16 15 18 17 19 20 Trust test= 6.27D-01 RLast= 4.59D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00234 Eigenvalues --- 0.00259 0.00477 0.00481 0.00520 0.00550 Eigenvalues --- 0.00565 0.00617 0.00708 0.00781 0.01728 Eigenvalues --- 0.01989 0.02756 0.04775 0.05219 0.05498 Eigenvalues --- 0.05578 0.05763 0.09534 0.09978 0.10053 Eigenvalues --- 0.10662 0.10964 0.12506 0.12868 0.13387 Eigenvalues --- 0.13634 0.15900 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16004 0.16043 0.16376 0.17327 Eigenvalues --- 0.19173 0.20503 0.21762 0.21930 0.21993 Eigenvalues --- 0.22012 0.22231 0.23382 0.23718 0.24966 Eigenvalues --- 0.25049 0.25440 0.25750 0.27842 0.27909 Eigenvalues --- 0.27919 0.28019 0.28076 0.28097 0.28383 Eigenvalues --- 0.28780 0.28953 0.29217 0.29223 0.29323 Eigenvalues --- 0.29706 0.29788 0.30156 0.30402 0.30899 Eigenvalues --- 0.31428 0.32153 0.41671 0.42928 0.51513 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.94245584D-07. Quartic linear search produced a step of -0.27594. Iteration 1 RMS(Cart)= 0.00140509 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87550 -0.00003 -0.00005 0.00005 0.00000 2.87550 R2 2.72709 -0.00001 -0.00003 -0.00001 -0.00003 2.72706 R3 2.06630 0.00002 0.00004 -0.00005 -0.00002 2.06628 R4 2.06629 0.00002 0.00003 -0.00003 0.00000 2.06630 R5 2.66372 0.00002 -0.00001 0.00011 0.00010 2.66382 R6 2.08329 0.00002 0.00003 -0.00003 0.00000 2.08330 R7 2.08329 0.00002 0.00003 -0.00003 0.00001 2.08330 R8 2.51213 0.00001 0.00006 -0.00018 -0.00012 2.51201 R9 2.66930 -0.00003 0.00003 -0.00016 -0.00013 2.66918 R10 2.08181 0.00001 -0.00001 0.00006 0.00004 2.08185 R11 2.08181 0.00000 -0.00001 0.00005 0.00004 2.08185 R12 2.06502 0.00000 -0.00001 0.00003 0.00002 2.06504 R13 3.17322 -0.00001 -0.00005 0.00004 -0.00001 3.17321 R14 3.31794 0.00000 0.00006 -0.00019 -0.00013 3.31781 R15 4.66809 0.00002 0.00000 0.00017 0.00017 4.66826 R16 3.99335 0.00000 -0.00007 0.00018 0.00011 3.99346 R17 2.65038 0.00001 -0.00002 0.00009 0.00008 2.65045 R18 2.64137 0.00001 -0.00001 0.00007 0.00006 2.64143 R19 2.05361 0.00000 0.00000 0.00000 0.00001 2.05362 R20 2.65085 0.00000 0.00001 -0.00005 -0.00003 2.65082 R21 2.64127 0.00001 -0.00001 0.00007 0.00005 2.64132 R22 2.05331 0.00001 0.00001 0.00000 0.00001 2.05332 R23 2.63812 0.00001 -0.00001 0.00007 0.00006 2.63818 R24 2.05445 0.00000 0.00000 0.00001 0.00001 2.05446 R25 2.63795 0.00001 -0.00001 0.00007 0.00006 2.63801 R26 2.05382 0.00000 0.00000 0.00001 0.00001 2.05383 R27 2.05432 0.00000 0.00000 0.00001 0.00001 2.05434 A1 1.84888 0.00000 0.00005 -0.00017 -0.00012 1.84876 A2 1.94615 0.00000 -0.00001 0.00007 0.00006 1.94621 A3 1.94614 0.00000 -0.00001 0.00006 0.00005 1.94619 A4 1.91338 0.00001 0.00004 -0.00007 -0.00003 1.91334 A5 1.91339 0.00000 0.00006 -0.00022 -0.00016 1.91323 A6 1.89545 0.00000 -0.00011 0.00030 0.00019 1.89564 A7 1.85898 -0.00001 0.00002 -0.00012 -0.00010 1.85888 A8 1.91982 -0.00001 -0.00001 -0.00003 -0.00004 1.91978 A9 1.91980 0.00000 -0.00001 0.00002 0.00001 1.91981 A10 1.94423 0.00002 0.00004 0.00002 0.00006 1.94428 A11 1.94425 0.00001 0.00003 -0.00004 -0.00001 1.94424 A12 1.87726 0.00000 -0.00007 0.00014 0.00007 1.87733 A13 2.09914 0.00004 0.00008 -0.00017 -0.00009 2.09906 A14 1.96918 -0.00001 -0.00002 0.00003 0.00001 1.96919 A15 1.94828 -0.00001 -0.00006 0.00012 0.00006 1.94835 A16 1.94828 -0.00001 -0.00006 0.00012 0.00006 1.94835 A17 1.86868 -0.00001 -0.00005 0.00011 0.00006 1.86874 A18 1.89166 0.00001 0.00007 -0.00015 -0.00009 1.89157 A19 1.90305 0.00001 0.00005 -0.00010 -0.00005 1.90300 A20 1.90306 0.00001 0.00005 -0.00011 -0.00006 1.90300 A21 2.16811 0.00001 0.00005 -0.00014 -0.00009 2.16802 A22 1.92287 0.00000 -0.00010 0.00028 0.00018 1.92305 A23 2.19221 -0.00001 0.00004 -0.00014 -0.00009 2.19211 A24 1.62847 0.00001 0.00007 -0.00013 -0.00006 1.62841 A25 3.07354 -0.00001 0.00020 -0.00050 -0.00030 3.07324 A26 2.09973 0.00000 0.00000 0.00001 0.00001 2.09974 A27 2.10251 0.00000 -0.00001 0.00003 0.00002 2.10253 A28 2.08094 0.00000 0.00001 -0.00004 -0.00002 2.08092 A29 2.08344 -0.00004 0.00016 -0.00065 -0.00049 2.08296 A30 2.11889 0.00004 -0.00016 0.00063 0.00047 2.11936 A31 2.08085 0.00000 0.00000 0.00002 0.00002 2.08086 A32 2.09945 0.00000 0.00001 -0.00002 -0.00001 2.09944 A33 2.10628 0.00000 0.00000 -0.00001 -0.00001 2.10627 A34 2.07745 0.00000 -0.00001 0.00003 0.00002 2.07747 A35 2.09780 0.00000 -0.00001 0.00003 0.00002 2.09782 A36 2.08856 0.00000 0.00002 -0.00006 -0.00004 2.08852 A37 2.09683 0.00000 -0.00001 0.00003 0.00002 2.09684 A38 2.09091 0.00000 0.00001 -0.00002 -0.00001 2.09090 A39 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A40 2.09631 0.00000 -0.00001 0.00002 0.00001 2.09632 A41 2.09762 0.00000 0.00000 -0.00003 -0.00002 2.09760 A42 2.08844 0.00000 0.00000 0.00002 0.00002 2.08845 A43 2.09712 0.00000 0.00000 0.00001 0.00001 2.09713 D1 3.14148 0.00000 0.00002 0.00020 0.00022 -3.14149 D2 1.03225 0.00000 -0.00003 0.00026 0.00023 1.03248 D3 -1.03245 0.00001 0.00007 0.00009 0.00016 -1.03230 D4 1.06092 0.00000 -0.00005 0.00035 0.00030 1.06122 D5 -1.04831 -0.00001 -0.00010 0.00040 0.00031 -1.04800 D6 -3.11301 0.00000 0.00000 0.00024 0.00024 -3.11277 D7 -1.06114 0.00000 0.00011 -0.00013 -0.00002 -1.06116 D8 3.11282 0.00000 0.00006 -0.00007 -0.00001 3.11281 D9 1.04812 0.00001 0.00016 -0.00024 -0.00008 1.04803 D10 -3.14120 0.00000 -0.00005 -0.00071 -0.00076 3.14123 D11 -1.03919 0.00000 -0.00002 -0.00075 -0.00077 -1.03996 D12 1.03997 0.00000 -0.00009 -0.00056 -0.00066 1.03931 D13 -3.14131 0.00000 -0.00009 -0.00018 -0.00027 -3.14158 D14 -1.04780 -0.00001 -0.00006 -0.00027 -0.00034 -1.04814 D15 1.04837 0.00000 -0.00010 -0.00011 -0.00021 1.04815 D16 0.00021 0.00000 0.00018 -0.00170 -0.00152 -0.00131 D17 -3.14140 0.00000 0.00018 -0.00167 -0.00150 3.14029 D18 1.06132 -0.00001 -0.00040 -0.00059 -0.00099 1.06033 D19 -1.05888 -0.00001 -0.00041 -0.00056 -0.00097 -1.05986 D20 -3.14038 -0.00001 -0.00040 -0.00057 -0.00098 -3.14135 D21 -3.14143 0.00000 -0.00018 -0.00011 -0.00029 3.14147 D22 0.00015 0.00000 -0.00019 -0.00009 -0.00027 -0.00012 D23 3.14146 0.00000 -0.00008 0.00030 0.00022 -3.14150 D24 -3.14152 0.00000 0.00002 0.00015 0.00016 -3.14135 D25 0.00024 0.00000 -0.00010 0.00017 0.00008 0.00031 D26 3.14156 0.00000 0.00001 0.00007 0.00008 -3.14154 D27 -0.00019 0.00001 0.00012 0.00005 0.00017 -0.00002 D28 0.00032 -0.00001 -0.00011 -0.00040 -0.00052 -0.00020 D29 -3.14143 0.00000 0.00000 -0.00043 -0.00043 3.14133 D30 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D31 3.14157 0.00000 -0.00006 0.00069 0.00063 -3.14099 D32 3.14126 0.00001 0.00012 0.00048 0.00060 -3.14132 D33 -0.00037 0.00001 0.00006 0.00116 0.00122 0.00085 D34 3.14138 0.00001 0.00009 0.00042 0.00050 -3.14130 D35 0.00046 -0.00001 -0.00015 -0.00073 -0.00088 -0.00042 D36 -0.00006 0.00000 -0.00003 0.00044 0.00042 0.00036 D37 -3.14097 -0.00002 -0.00026 -0.00070 -0.00097 3.14125 D38 0.00048 -0.00001 -0.00019 -0.00099 -0.00118 -0.00071 D39 -3.14093 -0.00002 -0.00024 -0.00150 -0.00173 3.14052 D40 3.14140 0.00000 0.00004 0.00013 0.00018 3.14158 D41 0.00000 0.00000 -0.00001 -0.00037 -0.00038 -0.00038 D42 -0.00065 0.00002 0.00031 0.00105 0.00136 0.00071 D43 -3.14112 -0.00001 -0.00012 -0.00122 -0.00135 3.14072 D44 3.14076 0.00002 0.00036 0.00155 0.00191 -3.14052 D45 0.00028 -0.00001 -0.00008 -0.00072 -0.00079 -0.00051 D46 0.00040 -0.00001 -0.00021 -0.00056 -0.00077 -0.00037 D47 -3.14115 -0.00001 -0.00015 -0.00124 -0.00139 3.14064 D48 3.14088 0.00002 0.00022 0.00171 0.00193 -3.14038 D49 -0.00068 0.00002 0.00028 0.00103 0.00131 0.00063 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004982 0.001800 NO RMS Displacement 0.001405 0.001200 NO Predicted change in Energy=-1.819829D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 21:38:26 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.263186 0.762698 -0.000704 2 6 0 5.639133 0.112942 0.000398 3 8 0 3.312556 -0.323043 0.000502 4 8 0 6.578406 1.164052 -0.000623 5 6 0 7.914259 0.705180 0.000226 6 6 0 2.007404 -0.070840 0.000342 7 16 0 1.343702 1.471620 0.000606 8 16 0 1.100009 -1.573887 -0.000169 9 80 0 -1.084834 -0.421055 0.000052 10 6 0 -3.149874 1.831421 0.000230 11 6 0 -3.016845 0.435186 0.000211 12 6 0 -4.170566 -0.362713 0.000383 13 6 0 -5.436890 0.228954 0.000137 14 6 0 -5.562276 1.619379 0.000572 15 6 0 -4.418098 2.419132 0.000396 16 1 0 4.112772 1.381559 -0.889510 17 1 0 4.112383 1.383714 0.886540 18 1 0 5.753378 -0.529448 -0.888220 19 1 0 5.752992 -0.527324 0.890600 20 1 0 8.136008 0.098980 -0.892533 21 1 0 8.135461 0.100686 0.894275 22 1 0 8.557020 1.588924 -0.000417 23 1 0 -2.269673 2.468780 0.000349 24 1 0 -4.095017 -1.446653 0.000050 25 1 0 -6.324246 -0.399171 -0.000738 26 1 0 -6.547794 2.077610 -0.000441 27 1 0 -4.508990 3.502435 -0.000160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521648 0.000000 3 O 1.443099 2.367075 0.000000 4 O 2.349750 1.409634 3.588486 0.000000 5 C 3.651526 2.350945 4.715179 1.412468 0.000000 6 C 2.404857 3.636376 1.329296 4.734872 5.957612 7 S 3.004323 4.505189 2.664057 5.243732 6.615107 8 S 3.932597 4.842421 2.541648 6.124471 7.185273 9 Hg 5.477462 6.745137 4.398482 7.825459 9.069293 10 C 7.489701 8.955434 6.812100 9.751143 11.121306 11 C 7.287395 8.661974 6.374655 9.622894 10.934438 12 C 8.508509 9.821224 7.483227 10.856860 12.131916 13 C 9.714749 11.076630 8.766841 12.051628 13.359639 14 C 9.862738 11.302252 9.084913 12.149217 13.507507 15 C 8.837900 10.318256 8.202594 11.067896 12.450890 16 H 1.093430 2.175110 2.082819 2.629977 3.962376 17 H 1.093437 2.175103 2.082741 2.629938 3.962350 18 H 2.162868 1.102433 2.605771 2.082412 2.642546 19 H 2.162892 1.102435 2.605712 2.082387 2.642519 20 H 4.029222 2.651775 4.923546 2.087105 1.101668 21 H 4.029114 2.651570 4.923291 2.087106 1.101666 22 H 4.372604 3.269953 5.582117 2.023718 1.092770 23 H 6.751960 8.252222 6.241438 8.943758 10.335509 24 H 8.645275 9.858296 7.492305 10.988072 12.200536 25 H 10.650993 11.974334 9.637102 12.997002 14.281267 26 H 10.890651 12.344274 10.148381 13.157952 14.527028 27 H 9.190062 10.699208 8.706943 11.331301 12.734274 6 7 8 9 10 6 C 0.000000 7 S 1.679191 0.000000 8 S 1.755710 3.055241 0.000000 9 Hg 3.112007 3.078962 2.470336 0.000000 10 C 5.496918 4.507957 5.445881 3.055820 0.000000 11 C 5.049668 4.482027 4.580923 2.113248 1.402559 12 C 6.184861 5.811362 5.407948 3.086284 2.419926 13 C 7.450328 6.893522 6.780949 4.400330 2.792552 14 C 7.756087 6.907558 7.388029 4.920453 2.421703 15 C 6.891084 5.839189 6.811293 4.379191 1.397783 16 H 2.708112 2.910011 4.313042 5.572777 7.330759 17 H 2.707769 2.908299 4.313706 5.572622 7.329827 18 H 3.877137 4.923366 4.851117 6.896515 9.253699 19 H 3.876901 4.922368 4.851702 6.896393 9.252970 20 H 6.195632 6.986935 7.286981 9.278528 11.452926 21 H 6.195290 6.986136 7.287099 9.278237 11.452229 22 H 6.756648 7.214272 8.100025 9.849130 11.709405 23 H 4.974239 3.748440 5.262880 3.123298 1.086729 24 H 6.255589 6.172194 5.196583 3.180102 3.411608 25 H 8.338116 7.892863 7.516615 5.239457 3.879714 26 H 8.820842 7.914729 8.474805 6.007267 3.406827 27 H 7.431802 6.195015 7.565045 5.207554 2.153946 11 12 13 14 15 11 C 0.000000 12 C 1.402753 0.000000 13 C 2.428816 1.397729 0.000000 14 C 2.807406 2.421889 1.396067 0.000000 15 C 2.428900 2.792837 2.415536 1.395975 0.000000 16 H 7.246976 8.511644 9.660021 9.718814 8.639689 17 H 7.246460 8.511318 9.659596 9.717999 8.638661 18 H 8.867731 9.965043 11.251064 11.552118 10.627450 19 H 8.867314 9.964767 11.250704 11.551440 10.626624 20 H 11.193577 12.347560 13.602842 13.811308 12.797891 21 H 11.193086 12.347149 13.602376 13.810616 12.797112 22 H 11.631229 12.876348 14.059838 14.119329 13.001652 23 H 2.166512 3.410389 3.879186 3.400399 2.148999 24 H 2.168818 1.086570 2.146691 3.399029 3.879263 25 H 3.411019 2.153988 1.087172 2.157578 3.402386 26 H 3.894247 3.406815 2.156766 1.086841 2.156905 27 H 3.410940 3.879935 3.402451 2.157617 1.087109 16 17 18 19 20 16 H 0.000000 17 H 1.776052 0.000000 18 H 2.518638 3.082665 0.000000 19 H 3.082685 2.518666 1.778821 0.000000 20 H 4.222730 4.583143 2.464116 3.041478 0.000000 21 H 4.583073 4.222721 3.041163 2.463852 1.786809 22 H 4.537051 4.536916 3.624376 3.624223 1.786912 23 H 6.535250 6.534014 8.610939 8.610013 10.709406 24 H 8.726849 8.726870 9.930819 9.930837 12.360569 25 H 10.625076 10.624931 12.110887 12.110763 14.496289 26 H 10.720195 10.719497 12.605703 12.605117 14.843344 27 H 8.923219 8.922068 11.061688 11.060772 13.125388 21 22 23 24 25 21 H 0.000000 22 H 1.786908 0.000000 23 H 10.708585 10.862386 0.000000 24 H 12.360359 13.011102 4.320011 0.000000 25 H 14.496000 15.013481 4.966357 2.463063 0.000000 26 H 14.842733 15.112717 4.295967 4.293780 2.486849 27 H 13.124559 13.205383 2.466371 4.966371 4.303217 26 27 26 H 0.000000 27 H 2.487337 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.174488 0.661365 -0.000820 2 6 0 5.555776 0.023043 0.000282 3 8 0 3.232896 -0.432223 0.000386 4 8 0 6.486299 1.081907 -0.000739 5 6 0 7.825912 0.634131 0.000111 6 6 0 1.925697 -0.190853 0.000227 7 16 0 1.249225 1.346049 0.000490 8 16 0 1.030799 -1.701374 -0.000285 9 80 0 -1.163530 -0.566702 -0.000063 10 6 0 -3.247180 1.668570 0.000114 11 6 0 -3.102577 0.273485 0.000096 12 6 0 -4.249640 -0.533955 0.000267 13 6 0 -5.520827 0.047190 0.000021 14 6 0 -5.657741 1.436527 0.000457 15 6 0 -4.520236 2.245742 0.000280 16 1 0 4.018946 1.278958 -0.889626 17 1 0 4.018540 1.281109 0.886425 18 1 0 5.675346 -0.618377 -0.888336 19 1 0 5.674942 -0.616256 0.890484 20 1 0 8.052682 0.029791 -0.892649 21 1 0 8.052121 0.031492 0.894159 22 1 0 8.461322 1.523175 -0.000533 23 1 0 -2.372296 2.313207 0.000233 24 1 0 -4.165103 -1.617231 -0.000066 25 1 0 -6.402943 -0.588273 -0.000854 26 1 0 -6.647026 1.886569 -0.000557 27 1 0 -4.620109 3.328253 -0.000276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560332 0.1139500 0.1046795 Leave Link 202 at Mon Feb 11 21:38:28 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1258.6817344029 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 21:38:30 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11294. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 261 261 262 262. Leave Link 302 at Mon Feb 11 21:38:35 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 21:38:37 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Mon Feb 11 21:38:40 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1475.65030379560 DIIS: error= 1.11D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1475.65030379560 IErMin= 1 ErrMin= 1.11D-01 ErrMax= 1.11D-01 EMaxC= 1.00D-01 BMatC= 3.79D+00 BMatP= 3.79D+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= 0.432 Goal= None Shift= 0.000 GapD= 0.432 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.19D-02 MaxDP=7.40D-01 OVMax= 7.19D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 4.36D-03 CP: 9.00D-01 E= -1478.78979893699 Delta-E= -3.139495141387 Rises=F Damp=T DIIS: error= 8.58D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.78979893699 IErMin= 2 ErrMin= 8.58D-02 ErrMax= 8.58D-02 EMaxC= 1.00D-01 BMatC= 2.05D+00 BMatP= 3.79D+00 IDIUse=3 WtCom= 1.42D-01 WtEn= 8.58D-01 Coeff-Com: -0.174D+01 0.274D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.247D+00 0.125D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.63D-02 MaxDP=4.91D-01 DE=-3.14D+00 OVMax= 3.70D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 5.93D-03 CP: 5.95D-01 3.00D+00 E= -1488.78054313898 Delta-E= -9.990744201990 Rises=F Damp=F DIIS: error= 1.44D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1488.78054313898 IErMin= 3 ErrMin= 1.44D-02 ErrMax= 1.44D-02 EMaxC= 1.00D-01 BMatC= 8.83D-02 BMatP= 2.05D+00 IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 Coeff-Com: -0.201D+00 0.279D+00 0.922D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.172D+00 0.239D+00 0.933D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.50D-03 MaxDP=1.08D-01 DE=-9.99D+00 OVMax= 1.46D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.49D-03 CP: 5.92D-01 3.00D+00 9.73D-01 E= -1488.76304149651 Delta-E= 0.017501642474 Rises=F Damp=F DIIS: error= 1.76D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1488.78054313898 IErMin= 3 ErrMin= 1.44D-02 ErrMax= 1.76D-02 EMaxC= 1.00D-01 BMatC= 1.12D-01 BMatP= 8.83D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.543D+00 0.457D+00 Coeff: 0.000D+00 0.000D+00 0.543D+00 0.457D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=7.24D-02 DE= 1.75D-02 OVMax= 7.84D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 7.33D-04 CP: 5.90D-01 3.00D+00 1.01D+00 4.86D-01 E= -1488.86683524726 Delta-E= -0.103793750751 Rises=F Damp=F DIIS: error= 4.50D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.86683524726 IErMin= 5 ErrMin= 4.50D-03 ErrMax= 4.50D-03 EMaxC= 1.00D-01 BMatC= 5.31D-03 BMatP= 8.83D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.50D-02 Coeff-Com: 0.892D-02-0.199D-01 0.212D+00 0.242D+00 0.557D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.852D-02-0.190D-01 0.202D+00 0.231D+00 0.577D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=4.56D-04 MaxDP=1.96D-02 DE=-1.04D-01 OVMax= 3.40D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.04D-04 CP: 5.89D-01 3.00D+00 1.00D+00 5.71D-01 6.61D-01 E= -1488.87079557593 Delta-E= -0.003960328675 Rises=F Damp=F DIIS: error= 2.37D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.87079557593 IErMin= 6 ErrMin= 2.37D-03 ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 5.31D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 Coeff-Com: 0.322D-02-0.680D-02 0.467D-01 0.709D-01 0.373D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.270D+00 0.730D+00 Coeff: 0.315D-02-0.664D-02 0.456D-01 0.693D-01 0.371D+00 0.518D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=1.04D-02 DE=-3.96D-03 OVMax= 1.48D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.01D-04 CP: 5.89D-01 3.00D+00 1.01D+00 5.40D-01 7.55D-01 CP: 5.81D-01 E= -1488.87243752263 Delta-E= -0.001641946697 Rises=F Damp=F DIIS: error= 5.38D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.87243752263 IErMin= 7 ErrMin= 5.38D-04 ErrMax= 5.38D-04 EMaxC= 1.00D-01 BMatC= 9.76D-05 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.38D-03 Coeff-Com: -0.107D-02 0.826D-03 0.538D-02 0.164D-01 0.147D+00 0.282D+00 Coeff-Com: 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.413D-02 Coeff-En: 0.996D+00 Coeff: -0.106D-02 0.822D-03 0.535D-02 0.163D-01 0.146D+00 0.281D+00 Coeff: 0.552D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.08D-05 MaxDP=2.53D-03 DE=-1.64D-03 OVMax= 2.96D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.56D-05 CP: 5.89D-01 3.00D+00 1.01D+00 5.47D-01 7.56D-01 CP: 6.33D-01 6.68D-01 E= -1488.87253555863 Delta-E= -0.000098035995 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87253555863 IErMin= 8 ErrMin= 2.11D-04 ErrMax= 2.11D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 9.76D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.109D-02 0.141D-02-0.223D-02 0.124D-02 0.402D-01 0.101D+00 Coeff-Com: 0.313D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.207D-01 0.979D+00 Coeff: -0.109D-02 0.140D-02-0.223D-02 0.124D-02 0.401D-01 0.101D+00 Coeff: 0.312D+00 0.547D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=4.69D-04 DE=-9.80D-05 OVMax= 7.56D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.90D-06 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.36D-01 6.96D-01 6.52D-01 E= -1488.87254526700 Delta-E= -0.000009708370 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87254526700 IErMin= 9 ErrMin= 4.42D-05 ErrMax= 4.42D-05 EMaxC= 1.00D-01 BMatC= 6.28D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-03 0.392D-03-0.145D-02-0.712D-03 0.888D-02 0.283D-01 Coeff-Com: 0.105D+00 0.251D+00 0.609D+00 Coeff: -0.287D-03 0.392D-03-0.145D-02-0.712D-03 0.888D-02 0.283D-01 Coeff: 0.105D+00 0.251D+00 0.609D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=2.87D-04 DE=-9.71D-06 OVMax= 3.36D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.59D-01 CP: 6.38D-01 7.06D-01 7.15D-01 6.20D-01 E= -1488.87254574784 Delta-E= -0.000000480848 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.87254574784 IErMin=10 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 6.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-04 0.596D-04-0.597D-03-0.556D-03 0.901D-03 0.563D-02 Coeff-Com: 0.278D-01 0.884D-01 0.387D+00 0.491D+00 Coeff: -0.358D-04 0.596D-04-0.597D-03-0.556D-03 0.901D-03 0.563D-02 Coeff: 0.278D-01 0.884D-01 0.387D+00 0.491D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=8.88D-05 DE=-4.81D-07 OVMax= 1.90D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 6.97D-01 7.39D-01 5.79D-01 E= -1488.87254594145 Delta-E= -0.000000193610 Rises=F Damp=F DIIS: error= 6.56D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1488.87254594145 IErMin=11 ErrMin= 6.56D-06 ErrMax= 6.56D-06 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.731D-05-0.486D-05-0.177D-03-0.236D-03-0.401D-03 0.995D-04 Coeff-Com: 0.446D-02 0.220D-01 0.161D+00 0.291D+00 0.522D+00 Coeff: 0.731D-05-0.486D-05-0.177D-03-0.236D-03-0.401D-03 0.995D-04 Coeff: 0.446D-02 0.220D-01 0.161D+00 0.291D+00 0.522D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.35D-07 MaxDP=1.72D-05 DE=-1.94D-07 OVMax= 3.58D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.26D-07 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.03D-01 7.48D-01 6.30D-01 CP: 6.99D-01 E= -1488.87254595680 Delta-E= -0.000000015349 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.87254595680 IErMin=12 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 5.86D-10 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-05-0.210D-05-0.232D-04-0.549D-04-0.285D-03-0.607D-03 Coeff-Com: -0.791D-03 0.512D-03 0.305D-01 0.810D-01 0.220D+00 0.669D+00 Coeff: 0.250D-05-0.210D-05-0.232D-04-0.549D-04-0.285D-03-0.607D-03 Coeff: -0.791D-03 0.512D-03 0.305D-01 0.810D-01 0.220D+00 0.669D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=7.35D-06 DE=-1.53D-08 OVMax= 7.26D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.03D-01 7.51D-01 6.39D-01 CP: 7.30D-01 7.86D-01 E= -1488.87254595735 Delta-E= -0.000000000548 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1488.87254595735 IErMin=13 ErrMin= 4.87D-07 ErrMax= 4.87D-07 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 5.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-05-0.152D-05 0.546D-05-0.424D-05-0.110D-03-0.354D-03 Coeff-Com: -0.907D-03-0.207D-02 0.785D-04 0.152D-01 0.642D-01 0.370D+00 Coeff-Com: 0.554D+00 Coeff: 0.123D-05-0.152D-05 0.546D-05-0.424D-05-0.110D-03-0.354D-03 Coeff: -0.907D-03-0.207D-02 0.785D-04 0.152D-01 0.642D-01 0.370D+00 Coeff: 0.554D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=3.97D-06 DE=-5.48D-10 OVMax= 3.38D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.04D-01 7.51D-01 6.42D-01 CP: 7.43D-01 8.56D-01 6.86D-01 E= -1488.87254595751 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1488.87254595751 IErMin=14 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 8.49D-12 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-06-0.392D-06 0.375D-05 0.139D-05-0.337D-04-0.134D-03 Coeff-Com: -0.345D-03-0.978D-03-0.175D-02 0.261D-02 0.163D-01 0.140D+00 Coeff-Com: 0.277D+00 0.567D+00 Coeff: 0.315D-06-0.392D-06 0.375D-05 0.139D-05-0.337D-04-0.134D-03 Coeff: -0.345D-03-0.978D-03-0.175D-02 0.261D-02 0.163D-01 0.140D+00 Coeff: 0.277D+00 0.567D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=7.15D-07 DE=-1.58D-10 OVMax= 1.47D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.04D-01 7.51D-01 6.43D-01 CP: 7.44D-01 8.60D-01 7.35D-01 7.25D-01 E= -1488.87254595732 Delta-E= 0.000000000186 Rises=F Damp=F DIIS: error= 8.01D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1488.87254595751 IErMin=15 ErrMin= 8.01D-08 ErrMax= 8.01D-08 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 8.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-07-0.672D-07 0.117D-05 0.166D-05 0.801D-06-0.170D-04 Coeff-Com: -0.398D-04-0.245D-03-0.124D-02-0.143D-02-0.268D-02 0.157D-01 Coeff-Com: 0.608D-01 0.339D+00 0.590D+00 Coeff: 0.386D-07-0.672D-07 0.117D-05 0.166D-05 0.801D-06-0.170D-04 Coeff: -0.398D-04-0.245D-03-0.124D-02-0.143D-02-0.268D-02 0.157D-01 Coeff: 0.608D-01 0.339D+00 0.590D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.16D-09 MaxDP=2.65D-07 DE= 1.86D-10 OVMax= 5.20D-07 SCF Done: E(RB+HF-LYP) = -1488.87254596 A.U. after 15 cycles Convg = 0.7164D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378893051959D+03 PE=-5.984606094878D+03 EE= 1.858158762559D+03 Leave Link 502 at Mon Feb 11 21:47:12 2008, MaxMem= 222822400 cpu: 510.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11294. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 21:47:17 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 21:47:19 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 21:49:31 2008, MaxMem= 222822400 cpu: 130.0 (Enter D:\g03w\l716.exe) Dipole = 1.55590536D-01-2.26492878D-01-6.06285546D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041865 -0.000101297 0.000048335 2 6 -0.000003797 0.000084767 -0.000002700 3 8 0.000027516 -0.000000531 -0.000035789 4 8 -0.000004646 -0.000001775 -0.000000143 5 6 0.000044433 -0.000015613 -0.000002087 6 6 -0.000041287 0.000009380 0.000003219 7 16 -0.000022108 0.000021001 -0.000007477 8 16 0.000010082 -0.000028192 0.000007536 9 80 -0.000037103 -0.000002275 0.000002635 10 6 -0.000020283 -0.000002981 0.000030974 11 6 0.000016243 0.000013211 0.000035650 12 6 -0.000007060 0.000010242 -0.000052936 13 6 0.000013308 0.000006855 0.000023260 14 6 0.000016488 -0.000013536 -0.000118214 15 6 0.000000049 -0.000015266 -0.000007439 16 1 -0.000001112 0.000029928 -0.000010234 17 1 0.000016155 0.000036378 -0.000000858 18 1 0.000000649 -0.000020634 -0.000009076 19 1 -0.000005464 -0.000018660 0.000007034 20 1 -0.000014549 0.000006726 -0.000001311 21 1 -0.000014508 0.000007570 0.000002963 22 1 -0.000014160 0.000007818 -0.000000872 23 1 0.000000375 -0.000001118 -0.000018763 24 1 0.000000757 -0.000005952 0.000006680 25 1 -0.000000190 0.000000582 0.000030289 26 1 0.000000626 -0.000002939 0.000043222 27 1 -0.000002278 -0.000003690 0.000026101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118214 RMS 0.000027387 Leave Link 716 at Mon Feb 11 21:49:33 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086682 RMS 0.000016668 Search for a local minimum. Step number 21 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 8 9 11 10 12 14 13 16 15 18 17 19 21 20 Trust test=-5.31D-01 RLast= 6.01D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00233 Eigenvalues --- 0.00250 0.00476 0.00481 0.00520 0.00561 Eigenvalues --- 0.00597 0.00616 0.00710 0.01466 0.01865 Eigenvalues --- 0.02564 0.02764 0.04924 0.05216 0.05503 Eigenvalues --- 0.05595 0.05738 0.09531 0.09966 0.10052 Eigenvalues --- 0.10572 0.10966 0.12441 0.12778 0.13380 Eigenvalues --- 0.13586 0.15854 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16004 0.16041 0.16298 0.17313 Eigenvalues --- 0.19120 0.20080 0.21642 0.21924 0.21988 Eigenvalues --- 0.22012 0.22096 0.23333 0.23619 0.24842 Eigenvalues --- 0.24952 0.25064 0.25534 0.27710 0.27887 Eigenvalues --- 0.27914 0.27923 0.28052 0.28098 0.28205 Eigenvalues --- 0.28746 0.28903 0.29216 0.29223 0.29304 Eigenvalues --- 0.29709 0.29784 0.30140 0.30422 0.30794 Eigenvalues --- 0.31401 0.32134 0.41367 0.42670 0.52903 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13452742D-07. Quartic linear search produced a step of -0.60876. Iteration 1 RMS(Cart)= 0.00087559 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87550 -0.00003 0.00000 -0.00017 -0.00018 2.87532 R2 2.72706 0.00003 0.00002 -0.00003 -0.00001 2.72705 R3 2.06628 0.00002 0.00001 0.00008 0.00009 2.06637 R4 2.06630 0.00002 0.00000 0.00008 0.00008 2.06638 R5 2.66382 -0.00001 -0.00006 0.00007 0.00000 2.66382 R6 2.08330 0.00002 0.00000 0.00009 0.00008 2.08338 R7 2.08330 0.00002 0.00000 0.00008 0.00008 2.08338 R8 2.51201 0.00007 0.00007 0.00005 0.00012 2.51213 R9 2.66918 0.00000 0.00008 -0.00010 -0.00002 2.66916 R10 2.08185 0.00000 -0.00003 0.00001 -0.00002 2.08183 R11 2.08185 0.00000 -0.00002 0.00000 -0.00002 2.08183 R12 2.06504 0.00000 -0.00001 -0.00001 -0.00002 2.06502 R13 3.17321 0.00003 0.00000 -0.00002 -0.00002 3.17320 R14 3.31781 0.00003 0.00008 0.00004 0.00012 3.31793 R15 4.66826 0.00002 -0.00010 0.00020 0.00010 4.66836 R16 3.99346 -0.00002 -0.00007 -0.00004 -0.00011 3.99335 R17 2.65045 -0.00001 -0.00005 0.00003 -0.00002 2.65043 R18 2.64143 -0.00002 -0.00004 0.00002 -0.00001 2.64141 R19 2.05362 0.00000 0.00000 0.00001 0.00001 2.05363 R20 2.65082 -0.00001 0.00002 -0.00001 0.00001 2.65083 R21 2.64132 -0.00002 -0.00003 0.00000 -0.00003 2.64130 R22 2.05332 0.00000 -0.00001 0.00002 0.00002 2.05334 R23 2.63818 -0.00002 -0.00004 0.00001 -0.00002 2.63816 R24 2.05446 0.00000 -0.00001 0.00001 0.00000 2.05446 R25 2.63801 -0.00002 -0.00004 0.00002 -0.00002 2.63799 R26 2.05383 0.00000 -0.00001 0.00001 0.00000 2.05383 R27 2.05434 0.00000 -0.00001 0.00001 0.00000 2.05434 A1 1.84876 0.00002 0.00007 0.00003 0.00010 1.84886 A2 1.94621 0.00000 -0.00004 -0.00002 -0.00006 1.94615 A3 1.94619 -0.00001 -0.00003 -0.00001 -0.00004 1.94615 A4 1.91334 0.00000 0.00002 0.00005 0.00007 1.91341 A5 1.91323 0.00002 0.00010 0.00007 0.00017 1.91340 A6 1.89564 -0.00001 -0.00012 -0.00011 -0.00023 1.89541 A7 1.85888 0.00001 0.00006 -0.00002 0.00004 1.85892 A8 1.91978 0.00000 0.00002 -0.00007 -0.00005 1.91973 A9 1.91981 -0.00001 -0.00001 -0.00005 -0.00005 1.91975 A10 1.94428 0.00000 -0.00003 0.00014 0.00010 1.94439 A11 1.94424 0.00000 0.00001 0.00009 0.00010 1.94434 A12 1.87733 -0.00001 -0.00004 -0.00010 -0.00014 1.87719 A13 2.09906 0.00009 0.00005 0.00016 0.00021 2.09927 A14 1.96919 -0.00001 0.00000 -0.00004 -0.00005 1.96914 A15 1.94835 -0.00001 -0.00004 -0.00008 -0.00012 1.94823 A16 1.94835 -0.00002 -0.00004 -0.00008 -0.00012 1.94823 A17 1.86874 -0.00001 -0.00004 -0.00008 -0.00011 1.86863 A18 1.89157 0.00002 0.00005 0.00008 0.00013 1.89170 A19 1.90300 0.00001 0.00003 0.00009 0.00011 1.90312 A20 1.90300 0.00001 0.00004 0.00007 0.00011 1.90311 A21 2.16802 0.00003 0.00005 0.00004 0.00009 2.16811 A22 1.92305 -0.00003 -0.00011 -0.00002 -0.00013 1.92292 A23 2.19211 0.00000 0.00006 -0.00002 0.00004 2.19215 A24 1.62841 0.00001 0.00004 0.00003 0.00007 1.62848 A25 3.07324 0.00002 0.00018 -0.00004 0.00014 3.07338 A26 2.09974 0.00000 0.00000 0.00000 0.00000 2.09973 A27 2.10253 0.00000 -0.00001 0.00000 -0.00001 2.10252 A28 2.08092 0.00000 0.00001 0.00000 0.00001 2.08093 A29 2.08296 0.00002 0.00030 -0.00010 0.00020 2.08316 A30 2.11936 -0.00001 -0.00029 0.00009 -0.00019 2.11917 A31 2.08086 0.00000 -0.00001 0.00001 0.00000 2.08086 A32 2.09944 0.00000 0.00001 0.00000 0.00001 2.09945 A33 2.10627 0.00000 0.00001 -0.00001 0.00000 2.10627 A34 2.07747 0.00000 -0.00001 0.00001 -0.00001 2.07747 A35 2.09782 0.00000 -0.00001 0.00001 -0.00001 2.09781 A36 2.08852 0.00000 0.00002 0.00000 0.00003 2.08854 A37 2.09684 0.00000 -0.00001 -0.00001 -0.00002 2.09683 A38 2.09090 0.00000 0.00001 0.00000 0.00001 2.09091 A39 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A40 2.09632 0.00000 -0.00001 0.00000 -0.00001 2.09632 A41 2.09760 0.00000 0.00001 -0.00001 0.00000 2.09760 A42 2.08845 0.00000 -0.00001 0.00002 0.00001 2.08846 A43 2.09713 0.00000 0.00000 0.00000 -0.00001 2.09712 D1 -3.14149 -0.00001 -0.00013 0.00012 -0.00001 -3.14150 D2 1.03248 -0.00001 -0.00014 0.00001 -0.00013 1.03234 D3 -1.03230 0.00000 -0.00010 0.00020 0.00010 -1.03219 D4 1.06122 -0.00001 -0.00018 0.00006 -0.00013 1.06109 D5 -1.04800 -0.00001 -0.00019 -0.00006 -0.00025 -1.04825 D6 -3.11277 0.00000 -0.00014 0.00013 -0.00001 -3.11279 D7 -1.06116 0.00001 0.00001 0.00022 0.00024 -1.06092 D8 3.11281 0.00001 0.00001 0.00010 0.00011 3.11292 D9 1.04803 0.00002 0.00005 0.00030 0.00035 1.04838 D10 3.14123 0.00001 0.00046 -0.00011 0.00035 3.14157 D11 -1.03996 0.00001 0.00047 -0.00009 0.00037 -1.03959 D12 1.03931 0.00000 0.00040 -0.00016 0.00024 1.03956 D13 -3.14158 0.00000 0.00016 -0.00045 -0.00029 3.14131 D14 -1.04814 0.00000 0.00021 -0.00047 -0.00026 -1.04840 D15 1.04815 0.00000 0.00013 -0.00044 -0.00031 1.04784 D16 -0.00131 0.00002 0.00092 0.00054 0.00146 0.00015 D17 3.14029 0.00002 0.00091 0.00055 0.00146 -3.14144 D18 1.06033 0.00000 0.00061 -0.00212 -0.00152 1.05881 D19 -1.05986 0.00000 0.00059 -0.00211 -0.00152 -1.06138 D20 -3.14135 0.00000 0.00059 -0.00211 -0.00152 3.14032 D21 3.14147 0.00000 0.00018 0.00007 0.00024 -3.14148 D22 -0.00012 0.00000 0.00017 0.00007 0.00024 0.00012 D23 -3.14150 0.00000 -0.00013 -0.00009 -0.00022 3.14146 D24 -3.14135 0.00000 -0.00010 0.00010 0.00000 -3.14135 D25 0.00031 0.00000 -0.00005 -0.00020 -0.00025 0.00006 D26 -3.14154 0.00000 -0.00005 0.00000 -0.00005 3.14159 D27 -0.00002 0.00000 -0.00010 0.00029 0.00019 0.00017 D28 -0.00020 0.00000 0.00031 -0.00045 -0.00013 -0.00033 D29 3.14133 0.00000 0.00026 -0.00015 0.00011 3.14144 D30 0.00002 0.00000 -0.00001 -0.00010 -0.00011 -0.00009 D31 -3.14099 -0.00002 -0.00038 -0.00078 -0.00117 3.14103 D32 -3.14132 -0.00001 -0.00037 0.00033 -0.00003 -3.14135 D33 0.00085 -0.00002 -0.00074 -0.00035 -0.00109 -0.00024 D34 -3.14130 -0.00001 -0.00031 0.00002 -0.00029 3.14159 D35 -0.00042 0.00001 0.00053 -0.00039 0.00014 -0.00027 D36 0.00036 -0.00001 -0.00025 -0.00028 -0.00054 -0.00018 D37 3.14125 0.00001 0.00059 -0.00069 -0.00010 3.14114 D38 -0.00071 0.00002 0.00072 0.00009 0.00081 0.00010 D39 3.14052 0.00003 0.00106 0.00016 0.00122 -3.14144 D40 3.14158 0.00000 -0.00011 0.00049 0.00038 -3.14123 D41 -0.00038 0.00001 0.00023 0.00057 0.00079 0.00042 D42 0.00071 -0.00002 -0.00083 0.00011 -0.00072 -0.00001 D43 3.14072 0.00002 0.00082 0.00020 0.00102 -3.14145 D44 -3.14052 -0.00003 -0.00116 0.00003 -0.00114 3.14153 D45 -0.00051 0.00001 0.00048 0.00012 0.00060 0.00009 D46 -0.00037 0.00001 0.00047 -0.00010 0.00037 0.00000 D47 3.14064 0.00003 0.00085 0.00059 0.00144 -3.14111 D48 -3.14038 -0.00003 -0.00118 -0.00019 -0.00136 3.14144 D49 0.00063 -0.00001 -0.00080 0.00050 -0.00030 0.00033 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002897 0.001800 NO RMS Displacement 0.000876 0.001200 YES Predicted change in Energy=-2.214421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 21:49:35 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.263529 0.762935 0.000031 2 6 0 5.639279 0.112978 -0.000029 3 8 0 3.312601 -0.322539 0.000157 4 8 0 6.578780 1.163885 -0.000022 5 6 0 7.914501 0.704664 0.000291 6 6 0 2.007403 -0.070235 0.000256 7 16 0 1.343670 1.472202 0.000033 8 16 0 1.100072 -1.573392 0.000652 9 80 0 -1.084972 -0.420829 0.000391 10 6 0 -3.150225 1.831595 -0.000310 11 6 0 -3.016927 0.435396 0.000182 12 6 0 -4.170501 -0.362724 0.000314 13 6 0 -5.436925 0.228691 0.000171 14 6 0 -5.562569 1.619079 -0.000221 15 6 0 -4.418559 2.419052 -0.000458 16 1 0 4.113083 1.383017 -0.887977 17 1 0 4.113198 1.383100 0.888004 18 1 0 5.753083 -0.528464 -0.889443 19 1 0 5.753171 -0.528491 0.889353 20 1 0 8.135484 0.098058 -0.892372 21 1 0 8.135907 0.100506 0.894505 22 1 0 8.557391 1.588302 -0.001065 23 1 0 -2.270138 2.469117 -0.000273 24 1 0 -4.094748 -1.446659 0.000273 25 1 0 -6.324175 -0.399584 0.000416 26 1 0 -6.548174 2.077125 -0.000196 27 1 0 -4.509673 3.502334 -0.000307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521556 0.000000 3 O 1.443093 2.367088 0.000000 4 O 2.349712 1.409635 3.588507 0.000000 5 C 3.651437 2.350900 4.715149 1.412457 0.000000 6 C 2.405052 3.636494 1.329360 4.735033 5.957707 7 S 3.004769 4.505524 2.664166 5.244181 6.615507 8 S 3.932669 4.842339 2.541637 6.124454 7.185123 9 Hg 5.477934 6.745406 4.398671 7.825881 9.069578 10 C 7.490379 8.955949 6.812372 9.751891 11.121966 11 C 7.287820 8.662208 6.374746 9.623320 10.934744 12 C 8.508818 9.821307 7.483210 10.857144 12.132048 13 C 9.715155 11.076809 8.766873 12.052044 13.359908 14 C 9.863326 11.302643 9.085071 12.149879 13.508056 15 C 8.838630 10.318822 8.202875 11.068736 12.451646 16 H 1.093478 2.175023 2.082900 2.629857 3.962318 17 H 1.093481 2.175025 2.082890 2.629779 3.962097 18 H 2.162786 1.102477 2.605714 2.082520 2.642718 19 H 2.162801 1.102476 2.605661 2.082488 2.642433 20 H 4.028706 2.650950 4.922774 2.087008 1.101659 21 H 4.029169 2.652074 4.923729 2.087007 1.101656 22 H 4.372469 3.269857 5.582037 2.023619 1.092761 23 H 6.752767 8.252895 6.241820 8.944662 10.336352 24 H 8.645409 9.858182 7.492160 10.988136 12.200420 25 H 10.651335 11.974429 9.637084 12.997334 14.281430 26 H 10.891282 12.344711 10.148560 13.158683 14.527650 27 H 9.190940 10.699951 8.707331 11.332349 12.735268 6 7 8 9 10 6 C 0.000000 7 S 1.679183 0.000000 8 S 1.755771 3.055321 0.000000 9 Hg 3.112186 3.079265 2.470388 0.000000 10 C 5.497098 4.508243 5.446004 3.055927 0.000000 11 C 5.049708 4.482162 4.580929 2.113190 1.402549 12 C 6.184824 5.811458 5.407833 3.086076 2.419918 13 C 7.450328 6.893678 6.780843 4.400157 2.792544 14 C 7.756176 6.907801 7.388008 4.920377 2.421687 15 C 6.891265 5.839504 6.811380 4.379239 1.397776 16 H 2.708281 2.909667 4.313728 5.573404 7.331085 17 H 2.708256 2.909763 4.313603 5.573418 7.331273 18 H 3.877068 4.923083 4.851253 6.896548 9.253611 19 H 3.877018 4.923145 4.851076 6.896524 9.253754 20 H 6.195037 6.986658 7.286169 9.278096 11.452866 21 H 6.195756 6.986852 7.287241 9.278784 11.453128 22 H 6.756707 7.214655 8.099872 9.849456 11.710144 23 H 4.974502 3.748793 5.263098 3.123525 1.086732 24 H 6.255461 6.172207 5.196365 3.179792 3.411609 25 H 8.338085 7.892999 7.516466 5.239246 3.879706 26 H 8.820945 7.914995 8.474783 6.007192 3.406809 27 H 7.432061 6.195406 7.565199 5.207667 2.153942 11 12 13 14 15 11 C 0.000000 12 C 1.402757 0.000000 13 C 2.428810 1.397713 0.000000 14 C 2.807383 2.421858 1.396054 0.000000 15 C 2.428881 2.792814 2.415523 1.395964 0.000000 16 H 7.247334 8.512017 9.660431 9.719160 8.640021 17 H 7.247417 8.512084 9.660526 9.719316 8.640222 18 H 8.867555 9.964771 11.250821 11.551911 10.627344 19 H 8.867600 9.964795 11.250877 11.552029 10.627505 20 H 11.193155 12.346921 13.602352 13.811086 12.797910 21 H 11.193644 12.347544 13.602869 13.811403 12.798094 22 H 11.631597 12.876558 14.060208 14.119994 13.002516 23 H 2.166499 3.410382 3.879182 3.400392 2.149004 24 H 2.168831 1.086578 2.146680 3.399007 3.879249 25 H 3.411023 2.153989 1.087171 2.157555 3.402364 26 H 3.894224 3.406787 2.156753 1.086841 2.156890 27 H 3.410924 3.879912 3.402431 2.157601 1.087107 16 17 18 19 20 16 H 0.000000 17 H 1.775981 0.000000 18 H 2.518603 3.082631 0.000000 19 H 3.082638 2.518669 1.778796 0.000000 20 H 4.222659 4.582560 2.463406 3.040152 0.000000 21 H 4.583142 4.222235 3.042355 2.464365 1.786879 22 H 4.536589 4.536893 3.624094 3.624543 1.786971 23 H 6.535529 6.535706 8.610934 8.611073 10.709562 24 H 8.727229 8.727312 9.930481 9.930509 12.359673 25 H 10.625594 10.625654 12.110682 12.110702 14.495739 26 H 10.720650 10.720795 12.605585 12.605698 14.843264 27 H 8.923641 8.923797 11.061738 11.061872 13.125733 21 22 23 24 25 21 H 0.000000 22 H 1.786962 0.000000 23 H 10.709655 10.863297 0.000000 24 H 12.360513 13.011058 4.320012 0.000000 25 H 14.496325 15.013751 4.966353 2.463069 0.000000 26 H 14.843509 15.113473 4.295958 4.293758 2.486818 27 H 13.125692 13.206501 2.466385 4.966356 4.303183 26 27 26 H 0.000000 27 H 2.487310 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.174878 0.661429 -0.000059 2 6 0 5.555972 0.022907 -0.000277 3 8 0 3.232987 -0.431895 -0.000189 4 8 0 6.486723 1.081572 -0.000023 5 6 0 7.826207 0.633447 0.000177 6 6 0 1.925741 -0.190428 -0.000026 7 16 0 1.249236 1.346450 0.000119 8 16 0 1.030910 -1.701060 0.000015 9 80 0 -1.163619 -0.566664 0.000033 10 6 0 -3.247486 1.668552 -0.000126 11 6 0 -3.102611 0.273506 0.000033 12 6 0 -4.249524 -0.534156 -0.000022 13 6 0 -5.520811 0.046733 -0.000020 14 6 0 -5.657985 1.436031 -0.000081 15 6 0 -4.520650 2.245466 -0.000131 16 1 0 4.019288 1.280453 -0.887919 17 1 0 4.019412 1.280114 0.888062 18 1 0 5.675089 -0.617357 -0.889844 19 1 0 5.675186 -0.617807 0.888952 20 1 0 8.052210 0.028907 -0.892631 21 1 0 8.052621 0.030934 0.894247 22 1 0 8.461745 1.522388 -0.000970 23 1 0 -2.372718 2.313352 0.000060 24 1 0 -4.164782 -1.617425 -0.000321 25 1 0 -6.402818 -0.588881 0.000078 26 1 0 -6.647356 1.885885 0.000055 27 1 0 -4.620747 3.327956 0.000278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562486 0.1139402 0.1046727 Leave Link 202 at Mon Feb 11 21:49:37 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1258.6572625567 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 21:49:39 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11294. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 261 261 262 262. Leave Link 302 at Mon Feb 11 21:49:43 2008, MaxMem= 222822400 cpu: 2.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 21:49:46 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Mon Feb 11 21:49:48 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1488.87254395313 DIIS: error= 5.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1488.87254395313 IErMin= 1 ErrMin= 5.64D-05 ErrMax= 5.64D-05 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=6.98D-06 MaxDP=1.67D-04 OVMax= 4.31D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 6.98D-06 CP: 1.00D+00 E= -1488.87254609149 Delta-E= -0.000002138358 Rises=F Damp=F DIIS: error= 8.15D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1488.87254609149 IErMin= 2 ErrMin= 8.15D-06 ErrMax= 8.15D-06 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-01 0.106D+01 Coeff: -0.626D-01 0.106D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=3.34D-05 DE=-2.14D-06 OVMax= 4.10D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 9.79D-07 CP: 1.00D+00 1.08D+00 E= -1488.87254611036 Delta-E= -0.000000018866 Rises=F Damp=F DIIS: error= 4.80D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1488.87254611036 IErMin= 3 ErrMin= 4.80D-06 ErrMax= 4.80D-06 EMaxC= 1.00D-01 BMatC= 8.56D-09 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-01 0.473D+00 0.564D+00 Coeff: -0.373D-01 0.473D+00 0.564D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.76D-07 MaxDP=2.11D-05 DE=-1.89D-08 OVMax= 3.84D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.80D-07 CP: 1.00D+00 1.09D+00 5.65D-01 E= -1488.87254611745 Delta-E= -0.000000007086 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1488.87254611745 IErMin= 4 ErrMin= 3.00D-06 ErrMax= 3.00D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 8.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.192D+00 0.357D+00 0.468D+00 Coeff: -0.166D-01 0.192D+00 0.357D+00 0.468D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=1.06D-05 DE=-7.09D-09 OVMax= 2.09D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 1.09D+00 6.26D-01 5.87D-01 E= -1488.87254611966 Delta-E= -0.000000002219 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.87254611966 IErMin= 5 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-02 0.455D-01 0.129D+00 0.275D+00 0.555D+00 Coeff: -0.438D-02 0.455D-01 0.129D+00 0.275D+00 0.555D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=8.82D-08 MaxDP=5.71D-06 DE=-2.22D-09 OVMax= 7.12D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.38D-08 CP: 1.00D+00 1.09D+00 6.49D-01 6.47D-01 5.98D-01 E= -1488.87254611991 Delta-E= -0.000000000248 Rises=F Damp=F DIIS: error= 3.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.87254611991 IErMin= 6 ErrMin= 3.95D-07 ErrMax= 3.95D-07 EMaxC= 1.00D-01 BMatC= 3.10D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.856D-03 0.665D-02 0.410D-01 0.119D+00 0.346D+00 0.488D+00 Coeff: -0.856D-03 0.665D-02 0.410D-01 0.119D+00 0.346D+00 0.488D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=2.10D-06 DE=-2.48D-10 OVMax= 3.41D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 1.09D+00 6.49D-01 6.53D-01 6.84D-01 CP: 4.97D-01 E= -1488.87254611992 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 9.73D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.87254611992 IErMin= 7 ErrMin= 9.73D-08 ErrMax= 9.73D-08 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 3.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-03-0.288D-02 0.336D-02 0.248D-01 0.105D+00 0.266D+00 Coeff-Com: 0.604D+00 Coeff: 0.146D-03-0.288D-02 0.336D-02 0.248D-01 0.105D+00 0.266D+00 Coeff: 0.604D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=8.94D-09 MaxDP=3.85D-07 DE=-9.09D-12 OVMax= 5.89D-07 SCF Done: E(RB+HF-LYP) = -1488.87254612 A.U. after 7 cycles Convg = 0.8937D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378892732517D+03 PE=-5.984556905041D+03 EE= 1.858134363848D+03 Leave Link 502 at Mon Feb 11 21:53:35 2008, MaxMem= 222822400 cpu: 225.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11294. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 21:53:40 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 21:53:42 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 21:55:54 2008, MaxMem= 222822400 cpu: 130.0 (Enter D:\g03w\l716.exe) Dipole = 1.55072669D-01-2.26781791D-01 3.63408990D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020213 -0.000005207 0.000002710 2 6 0.000014222 0.000017354 0.000013305 3 8 0.000002066 0.000005668 0.000001768 4 8 -0.000040548 -0.000015795 -0.000016568 5 6 0.000023259 -0.000005098 0.000000497 6 6 -0.000004752 -0.000002523 -0.000001015 7 16 -0.000002202 0.000006098 0.000000262 8 16 0.000005164 -0.000004040 -0.000001575 9 80 -0.000000473 0.000003453 0.000001418 10 6 -0.000003678 -0.000000254 0.000027487 11 6 -0.000002560 -0.000003160 -0.000024400 12 6 -0.000003025 0.000001507 -0.000016419 13 6 0.000003069 0.000002904 -0.000004556 14 6 0.000005822 -0.000005703 0.000010997 15 6 0.000001497 -0.000008072 0.000024267 16 1 -0.000001593 0.000004448 0.000005015 17 1 -0.000000797 0.000003597 -0.000006615 18 1 0.000012880 0.000005217 0.000004537 19 1 0.000002770 0.000002196 -0.000004042 20 1 0.000005088 0.000007673 0.000001303 21 1 0.000001950 -0.000002298 -0.000002432 22 1 0.000003332 0.000000988 0.000002209 23 1 -0.000001712 -0.000001551 -0.000006732 24 1 0.000000573 -0.000000049 0.000017941 25 1 0.000000602 -0.000001615 -0.000005315 26 1 0.000000338 -0.000002971 -0.000002531 27 1 -0.000001080 -0.000002769 -0.000021519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040548 RMS 0.000009895 Leave Link 716 at Mon Feb 11 21:55:56 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034379 RMS 0.000006366 Search for a local minimum. Step number 22 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 8 9 11 10 12 14 13 16 15 18 17 19 21 20 22 Trust test= 2.98D-01 RLast= 5.26D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00242 Eigenvalues --- 0.00289 0.00477 0.00508 0.00520 0.00567 Eigenvalues --- 0.00609 0.00709 0.01034 0.01639 0.01883 Eigenvalues --- 0.02577 0.02788 0.05031 0.05228 0.05528 Eigenvalues --- 0.05613 0.05727 0.09532 0.09598 0.09985 Eigenvalues --- 0.10056 0.10792 0.11144 0.13297 0.13418 Eigenvalues --- 0.13582 0.15436 0.15998 0.16000 0.16001 Eigenvalues --- 0.16003 0.16004 0.16043 0.16065 0.17191 Eigenvalues --- 0.19090 0.20344 0.21373 0.21928 0.21995 Eigenvalues --- 0.22011 0.22040 0.23396 0.23719 0.24779 Eigenvalues --- 0.25009 0.25441 0.26534 0.27757 0.27885 Eigenvalues --- 0.27913 0.27962 0.28070 0.28098 0.28163 Eigenvalues --- 0.28783 0.28893 0.29216 0.29223 0.29300 Eigenvalues --- 0.29719 0.29784 0.30146 0.30456 0.30759 Eigenvalues --- 0.31503 0.32160 0.41535 0.42826 0.53107 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.83449288D-08. Quartic linear search produced a step of -0.32314. Iteration 1 RMS(Cart)= 0.00044582 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87532 0.00002 0.00006 -0.00003 0.00002 2.87535 R2 2.72705 0.00000 0.00001 -0.00002 -0.00001 2.72704 R3 2.06637 0.00000 -0.00002 0.00003 0.00001 2.06638 R4 2.06638 0.00000 -0.00003 0.00003 0.00000 2.06638 R5 2.66382 -0.00002 -0.00003 0.00000 -0.00003 2.66379 R6 2.08338 0.00000 -0.00003 0.00003 0.00000 2.08338 R7 2.08338 0.00000 -0.00003 0.00003 0.00000 2.08338 R8 2.51213 0.00000 0.00000 0.00000 0.00000 2.51213 R9 2.66916 0.00003 0.00005 -0.00002 0.00003 2.66919 R10 2.08183 0.00000 -0.00001 0.00001 0.00000 2.08183 R11 2.08183 0.00000 -0.00001 0.00001 0.00001 2.08183 R12 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R13 3.17320 0.00001 0.00001 0.00001 0.00002 3.17322 R14 3.31793 0.00000 0.00000 0.00000 0.00000 3.31793 R15 4.66836 0.00000 -0.00009 0.00010 0.00001 4.66837 R16 3.99335 0.00000 0.00000 0.00000 0.00000 3.99335 R17 2.65043 0.00000 -0.00002 0.00002 0.00000 2.65044 R18 2.64141 -0.00001 -0.00001 0.00001 -0.00001 2.64141 R19 2.05363 0.00000 0.00000 0.00000 0.00000 2.05363 R20 2.65083 0.00000 0.00001 -0.00002 -0.00001 2.65082 R21 2.64130 -0.00001 -0.00001 0.00000 0.00000 2.64129 R22 2.05334 0.00000 -0.00001 0.00001 0.00000 2.05334 R23 2.63816 -0.00001 -0.00001 0.00000 -0.00001 2.63815 R24 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R25 2.63799 -0.00001 -0.00001 0.00001 -0.00001 2.63798 R26 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R27 2.05434 0.00000 0.00000 0.00000 0.00000 2.05434 A1 1.84886 0.00001 0.00000 0.00001 0.00002 1.84888 A2 1.94615 0.00000 0.00000 0.00000 0.00000 1.94615 A3 1.94615 0.00000 0.00000 0.00000 0.00000 1.94615 A4 1.91341 0.00000 -0.00001 0.00001 0.00000 1.91341 A5 1.91340 0.00000 0.00000 0.00002 0.00002 1.91342 A6 1.89541 0.00000 0.00001 -0.00005 -0.00003 1.89537 A7 1.85892 0.00001 0.00002 0.00000 0.00002 1.85894 A8 1.91973 0.00001 0.00003 -0.00001 0.00002 1.91975 A9 1.91975 0.00000 0.00001 -0.00001 0.00001 1.91976 A10 1.94439 -0.00001 -0.00005 0.00002 -0.00003 1.94436 A11 1.94434 0.00000 -0.00003 0.00004 0.00001 1.94435 A12 1.87719 0.00000 0.00002 -0.00004 -0.00002 1.87716 A13 2.09927 0.00000 -0.00004 0.00005 0.00001 2.09928 A14 1.96914 0.00001 0.00001 0.00000 0.00001 1.96915 A15 1.94823 0.00000 0.00002 -0.00001 0.00001 1.94824 A16 1.94823 0.00000 0.00002 -0.00001 0.00001 1.94824 A17 1.86863 0.00000 0.00002 -0.00001 0.00001 1.86864 A18 1.89170 0.00000 -0.00001 0.00000 -0.00001 1.89169 A19 1.90312 -0.00001 -0.00002 0.00001 -0.00001 1.90311 A20 1.90311 0.00000 -0.00002 0.00001 0.00000 1.90310 A21 2.16811 0.00000 0.00000 0.00000 0.00000 2.16811 A22 1.92292 0.00000 -0.00002 0.00002 0.00000 1.92292 A23 2.19215 0.00000 0.00002 -0.00002 0.00000 2.19215 A24 1.62848 -0.00001 0.00000 -0.00002 -0.00002 1.62846 A25 3.07338 0.00001 0.00005 0.00000 0.00005 3.07343 A26 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A27 2.10252 0.00000 0.00000 0.00001 0.00000 2.10252 A28 2.08093 0.00000 0.00000 0.00000 0.00000 2.08093 A29 2.08316 -0.00001 0.00009 -0.00017 -0.00008 2.08308 A30 2.11917 0.00001 -0.00009 0.00017 0.00008 2.11925 A31 2.08086 0.00000 0.00000 0.00001 0.00000 2.08086 A32 2.09945 0.00000 0.00000 -0.00001 0.00000 2.09944 A33 2.10627 0.00000 0.00000 0.00000 0.00000 2.10627 A34 2.07747 0.00000 -0.00001 0.00001 0.00001 2.07747 A35 2.09781 0.00000 0.00000 0.00001 0.00000 2.09782 A36 2.08854 0.00000 0.00000 -0.00001 0.00000 2.08854 A37 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A38 2.09091 0.00000 0.00000 0.00000 0.00000 2.09091 A39 2.09596 0.00000 0.00000 0.00000 0.00000 2.09595 A40 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A41 2.09760 0.00000 0.00001 -0.00001 0.00000 2.09760 A42 2.08846 0.00000 -0.00001 0.00001 0.00000 2.08846 A43 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 D1 -3.14150 0.00000 -0.00007 -0.00002 -0.00009 -3.14158 D2 1.03234 0.00000 -0.00003 -0.00004 -0.00007 1.03227 D3 -1.03219 0.00000 -0.00008 0.00002 -0.00006 -1.03225 D4 1.06109 0.00000 -0.00006 -0.00004 -0.00010 1.06100 D5 -1.04825 0.00000 -0.00002 -0.00006 -0.00008 -1.04833 D6 -3.11279 0.00000 -0.00007 0.00000 -0.00007 -3.11286 D7 -1.06092 0.00000 -0.00007 0.00002 -0.00005 -1.06097 D8 3.11292 0.00000 -0.00003 0.00000 -0.00004 3.11288 D9 1.04838 0.00000 -0.00009 0.00006 -0.00002 1.04836 D10 3.14157 0.00000 0.00013 -0.00010 0.00004 -3.14157 D11 -1.03959 0.00000 0.00013 -0.00008 0.00005 -1.03954 D12 1.03956 0.00000 0.00013 -0.00012 0.00002 1.03957 D13 3.14131 0.00000 0.00018 0.00006 0.00024 3.14155 D14 -1.04840 0.00001 0.00019 0.00007 0.00026 -1.04814 D15 1.04784 0.00000 0.00017 0.00005 0.00022 1.04806 D16 0.00015 0.00000 0.00002 0.00004 0.00005 0.00021 D17 -3.14144 0.00000 0.00001 0.00004 0.00005 -3.14138 D18 1.05881 0.00001 0.00081 0.00024 0.00105 1.05986 D19 -1.06138 0.00001 0.00081 0.00024 0.00105 -1.06033 D20 3.14032 0.00001 0.00081 0.00024 0.00104 3.14136 D21 -3.14148 0.00000 0.00002 -0.00007 -0.00005 -3.14153 D22 0.00012 0.00000 0.00001 -0.00007 -0.00006 0.00006 D23 3.14146 0.00000 0.00000 0.00004 0.00005 3.14151 D24 -3.14135 0.00000 -0.00005 -0.00004 -0.00009 -3.14144 D25 0.00006 0.00000 0.00006 0.00007 0.00013 0.00019 D26 3.14159 0.00000 -0.00001 -0.00004 -0.00005 3.14154 D27 0.00017 -0.00001 -0.00012 -0.00014 -0.00026 -0.00009 D28 -0.00033 0.00001 0.00021 0.00027 0.00048 0.00015 D29 3.14144 0.00000 0.00010 0.00016 0.00027 -3.14148 D30 -0.00009 0.00000 0.00003 0.00014 0.00018 0.00009 D31 3.14103 0.00001 0.00017 0.00071 0.00088 -3.14128 D32 -3.14135 -0.00001 -0.00018 -0.00016 -0.00034 3.14149 D33 -0.00024 0.00001 -0.00004 0.00040 0.00036 0.00012 D34 3.14159 0.00000 -0.00007 0.00006 -0.00001 3.14158 D35 -0.00027 0.00001 0.00024 0.00014 0.00038 0.00011 D36 -0.00018 0.00000 0.00004 0.00017 0.00021 0.00003 D37 3.14114 0.00001 0.00035 0.00025 0.00060 -3.14144 D38 0.00010 0.00000 0.00012 -0.00019 -0.00007 0.00003 D39 -3.14144 0.00000 0.00017 -0.00026 -0.00009 -3.14154 D40 -3.14123 -0.00001 -0.00018 -0.00028 -0.00046 3.14150 D41 0.00042 -0.00001 -0.00014 -0.00034 -0.00048 -0.00006 D42 -0.00001 0.00000 -0.00021 0.00019 -0.00001 -0.00002 D43 -3.14145 0.00000 0.00011 -0.00028 -0.00018 3.14156 D44 3.14153 0.00000 -0.00025 0.00026 0.00001 3.14154 D45 0.00009 0.00000 0.00006 -0.00022 -0.00015 -0.00006 D46 0.00000 0.00000 0.00013 -0.00017 -0.00004 -0.00003 D47 -3.14111 -0.00001 -0.00001 -0.00073 -0.00075 3.14133 D48 3.14144 0.00000 -0.00018 0.00031 0.00012 3.14157 D49 0.00033 -0.00001 -0.00033 -0.00026 -0.00058 -0.00025 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002215 0.001800 NO RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-4.347922D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Feb 11 21:55:58 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.263440 0.762909 0.000194 2 6 0 5.639235 0.113021 0.000128 3 8 0 3.312554 -0.322597 0.000185 4 8 0 6.578690 1.163950 0.000149 5 6 0 7.914447 0.704788 0.000144 6 6 0 2.007341 -0.070359 0.000214 7 16 0 1.343531 1.472058 -0.000027 8 16 0 1.100079 -1.573558 0.000538 9 80 0 -1.084996 -0.421040 0.000303 10 6 0 -3.150071 1.831454 -0.000260 11 6 0 -3.016926 0.435238 0.000117 12 6 0 -4.170580 -0.362757 0.000410 13 6 0 -5.436938 0.228797 0.000292 14 6 0 -5.562431 1.619194 -0.000151 15 6 0 -4.418339 2.419044 -0.000447 16 1 0 4.113000 1.383073 -0.887762 17 1 0 4.113054 1.383015 0.888201 18 1 0 5.753101 -0.528397 -0.889296 19 1 0 5.753156 -0.528476 0.889488 20 1 0 8.135614 0.099230 -0.893185 21 1 0 8.135745 0.099597 0.893690 22 1 0 8.557302 1.588454 -0.000083 23 1 0 -2.269917 2.468883 -0.000595 24 1 0 -4.094941 -1.446699 0.000844 25 1 0 -6.324255 -0.399382 0.000576 26 1 0 -6.547988 2.077343 -0.000274 27 1 0 -4.509341 3.502336 -0.001038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521568 0.000000 3 O 1.443089 2.367110 0.000000 4 O 2.349727 1.409619 3.588519 0.000000 5 C 3.651470 2.350910 4.715182 1.412472 0.000000 6 C 2.405061 3.636521 1.329363 4.735056 5.957748 7 S 3.004789 4.505558 2.664176 5.244218 6.615560 8 S 3.932674 4.842364 2.541643 6.124469 7.185156 9 Hg 5.477910 6.745406 4.398651 7.825872 9.069590 10 C 7.490122 8.955720 6.812155 9.751634 11.121733 11 C 7.287736 8.662156 6.374686 9.623246 10.934696 12 C 8.508808 9.821347 7.483242 10.857147 12.132087 13 C 9.715070 11.076778 8.766848 12.051963 13.359867 14 C 9.863111 11.302472 9.084927 12.149653 13.507863 15 C 8.838329 10.318554 8.202640 11.068419 12.451357 16 H 1.093481 2.175035 2.082900 2.629835 3.962253 17 H 1.093482 2.175037 2.082903 2.629826 3.962225 18 H 2.162812 1.102478 2.605725 2.082486 2.642587 19 H 2.162816 1.102478 2.605722 2.082482 2.642546 20 H 4.028936 2.651434 4.923206 2.087028 1.101659 21 H 4.029028 2.651640 4.923391 2.087027 1.101659 22 H 4.372502 3.269865 5.582069 2.023638 1.092762 23 H 6.752414 8.252562 6.241501 8.944311 10.336020 24 H 8.645513 9.858343 7.492302 10.988261 12.200586 25 H 10.651301 11.974459 9.637115 12.997307 14.281451 26 H 10.891037 12.344512 10.148398 13.158417 14.527420 27 H 9.190546 10.699582 8.707017 11.331923 12.734865 6 7 8 9 10 6 C 0.000000 7 S 1.679193 0.000000 8 S 1.755771 3.055330 0.000000 9 Hg 3.112157 3.079215 2.470395 0.000000 10 C 5.496889 4.507952 5.445905 3.055858 0.000000 11 C 5.049642 4.482029 4.580938 2.113189 1.402550 12 C 6.184837 5.811366 5.407947 3.086135 2.419917 13 C 7.450287 6.893508 6.780934 4.400192 2.792538 14 C 7.756031 6.907529 7.388011 4.920364 2.421680 15 C 6.891044 5.839172 6.811300 4.379185 1.397772 16 H 2.708277 2.909630 4.313749 5.573387 7.330819 17 H 2.708291 2.909834 4.313616 5.573392 7.330992 18 H 3.877080 4.923101 4.851266 6.896556 9.253419 19 H 3.877088 4.923227 4.851139 6.896558 9.253560 20 H 6.195373 6.986757 7.286680 9.278396 11.452711 21 H 6.195525 6.986884 7.286821 9.278538 11.452866 22 H 6.756749 7.214710 8.099907 9.849465 11.709895 23 H 4.974202 3.748423 5.262908 3.123411 1.086732 24 H 6.255570 6.172206 5.196569 3.179897 3.411608 25 H 8.338090 7.892860 7.516610 5.239304 3.879700 26 H 8.820786 7.914698 8.474786 6.007179 3.406802 27 H 7.431775 6.195009 7.565070 5.207593 2.153940 11 12 13 14 15 11 C 0.000000 12 C 1.402753 0.000000 13 C 2.428801 1.397711 0.000000 14 C 2.807373 2.421854 1.396049 0.000000 15 C 2.428877 2.792812 2.415518 1.395961 0.000000 16 H 7.247245 8.512019 9.660346 9.718928 8.639693 17 H 7.247316 8.512020 9.660380 9.719051 8.639891 18 H 8.867526 9.964862 11.250852 11.551796 10.627119 19 H 8.867585 9.964862 11.250881 11.551902 10.627285 20 H 11.193303 12.347241 13.602545 13.811018 12.797666 21 H 11.193444 12.347363 13.602668 13.811160 12.797826 22 H 11.631537 12.876576 14.060135 14.119766 13.002197 23 H 2.166502 3.410381 3.879175 3.400384 2.149000 24 H 2.168826 1.086579 2.146682 3.399004 3.879248 25 H 3.411014 2.153986 1.087171 2.157550 3.402358 26 H 3.894214 3.406780 2.156747 1.086841 2.156887 27 H 3.410922 3.879910 3.402425 2.157597 1.087107 16 17 18 19 20 16 H 0.000000 17 H 1.775963 0.000000 18 H 2.518661 3.082652 0.000000 19 H 3.082653 2.518677 1.778784 0.000000 20 H 4.222524 4.582840 2.463797 3.041059 0.000000 21 H 4.582943 4.222468 3.041448 2.463985 1.786875 22 H 4.536736 4.536804 3.624266 3.624357 1.786965 23 H 6.535111 6.535395 8.610592 8.610814 10.709204 24 H 8.727401 8.727306 9.930738 9.930652 12.360245 25 H 10.625562 10.625546 12.110783 12.110768 14.496042 26 H 10.720368 10.720508 12.605436 12.605559 14.843125 27 H 8.923133 8.923450 11.061353 11.061615 13.125240 21 22 23 24 25 21 H 0.000000 22 H 1.786963 0.000000 23 H 10.709392 10.862957 0.000000 24 H 12.360335 13.011203 4.320011 0.000000 25 H 14.496146 15.013735 4.966346 2.463071 0.000000 26 H 14.843270 15.113199 4.295950 4.293753 2.486810 27 H 13.125447 13.206063 2.466382 4.966355 4.303175 26 27 26 H 0.000000 27 H 2.487305 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.174815 0.661462 -0.000110 2 6 0 -5.555947 0.022992 0.000107 3 8 0 -3.232954 -0.431884 0.000132 4 8 0 -6.486664 1.081667 -0.000140 5 6 0 -7.826179 0.633585 -0.000026 6 6 0 -1.925696 -0.190466 0.000040 7 16 0 -1.249133 1.346398 -0.000062 8 16 0 -1.030918 -1.701129 0.000041 9 80 0 1.163629 -0.566751 0.000010 10 6 0 3.247293 1.668560 0.000066 11 6 0 3.102586 0.273494 -0.000003 12 6 0 4.249591 -0.534030 -0.000127 13 6 0 5.520805 0.047013 -0.000147 14 6 0 5.657811 1.436323 -0.000011 15 6 0 4.520384 2.245624 0.000116 16 1 0 -4.019237 1.280553 0.887708 17 1 0 -4.019305 1.280105 -0.888254 18 1 0 -5.675116 -0.617265 0.889673 19 1 0 -5.675185 -0.617735 -0.889111 20 1 0 -8.052347 0.030077 0.893438 21 1 0 -8.052490 0.030052 -0.893437 22 1 0 -8.461692 1.522547 0.000010 23 1 0 2.372449 2.313257 0.000266 24 1 0 4.164975 -1.617309 -0.000323 25 1 0 6.402888 -0.588494 -0.000298 26 1 0 6.647129 1.886293 0.000005 27 1 0 4.620356 3.328124 0.000468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560999 0.1139429 0.1046740 Leave Link 202 at Mon Feb 11 21:56:00 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 259 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 259 basis functions, 550 primitive gaussians, 276 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1258.6611385125 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= 27 NActive= 27 NUniq= 27 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Mon Feb 11 21:56:02 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11294. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 259 RedAO= T NBF= 259 NBsUse= 259 1.00D-06 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 1733 NPtTot= 231182 NUsed= 239036 NTot= 239052 NSgBfM= 262 262 262 262. Leave Link 302 at Mon Feb 11 21:56:07 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Feb 11 21:56:09 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Mon Feb 11 21:56:12 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\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. Integral symmetry usage will be decided dynamically. 239035 words used for storage of precomputed grid. IEnd= 506736 IEndB= 506736 NGot= 222822400 MDV= 222408757 LenX= 222408757 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Defaulting to unpruned grid for atomic number 80. E= -1475.65001928484 DIIS: error= 1.11D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1475.65001928484 IErMin= 1 ErrMin= 1.11D-01 ErrMax= 1.11D-01 EMaxC= 1.00D-01 BMatC= 3.79D+00 BMatP= 3.79D+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= 0.432 Goal= None Shift= 0.000 GapD= 0.432 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.19D-02 MaxDP=7.40D-01 OVMax= 7.20D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 4.36D-03 CP: 9.00D-01 E= -1478.78956312402 Delta-E= -3.139543839182 Rises=F Damp=T DIIS: error= 8.58D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1478.78956312402 IErMin= 2 ErrMin= 8.58D-02 ErrMax= 8.58D-02 EMaxC= 1.00D-01 BMatC= 2.05D+00 BMatP= 3.79D+00 IDIUse=3 WtCom= 1.42D-01 WtEn= 8.58D-01 Coeff-Com: -0.174D+01 0.274D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.247D+00 0.125D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.63D-02 MaxDP=4.91D-01 DE=-3.14D+00 OVMax= 3.70D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 5.93D-03 CP: 5.95D-01 3.00D+00 E= -1488.78049427994 Delta-E= -9.990931155923 Rises=F Damp=F DIIS: error= 1.44D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1488.78049427994 IErMin= 3 ErrMin= 1.44D-02 ErrMax= 1.44D-02 EMaxC= 1.00D-01 BMatC= 8.83D-02 BMatP= 2.05D+00 IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 Coeff-Com: -0.202D+00 0.279D+00 0.922D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.172D+00 0.239D+00 0.933D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.50D-03 MaxDP=1.08D-01 DE=-9.99D+00 OVMax= 1.47D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.49D-03 CP: 5.92D-01 3.00D+00 9.73D-01 E= -1488.76296304479 Delta-E= 0.017531235155 Rises=F Damp=F DIIS: error= 1.76D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1488.78049427994 IErMin= 3 ErrMin= 1.44D-02 ErrMax= 1.76D-02 EMaxC= 1.00D-01 BMatC= 1.12D-01 BMatP= 8.83D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.543D+00 0.457D+00 Coeff: 0.000D+00 0.000D+00 0.543D+00 0.457D+00 Gap= 0.196 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=7.24D-02 DE= 1.75D-02 OVMax= 7.85D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 7.33D-04 CP: 5.90D-01 3.00D+00 1.01D+00 4.86D-01 E= -1488.86683819597 Delta-E= -0.103875151181 Rises=F Damp=F DIIS: error= 4.51D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1488.86683819597 IErMin= 5 ErrMin= 4.51D-03 ErrMax= 4.51D-03 EMaxC= 1.00D-01 BMatC= 5.31D-03 BMatP= 8.83D-02 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.51D-02 Coeff-Com: 0.900D-02-0.200D-01 0.212D+00 0.242D+00 0.557D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.860D-02-0.191D-01 0.202D+00 0.231D+00 0.577D+00 Gap= 0.178 Goal= None Shift= 0.000 RMSDP=4.56D-04 MaxDP=1.96D-02 DE=-1.04D-01 OVMax= 3.40D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 3.04D-04 CP: 5.89D-01 3.00D+00 1.00D+00 5.71D-01 6.61D-01 E= -1488.87079535935 Delta-E= -0.003957163388 Rises=F Damp=F DIIS: error= 2.37D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1488.87079535935 IErMin= 6 ErrMin= 2.37D-03 ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 1.51D-03 BMatP= 5.31D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 Coeff-Com: 0.327D-02-0.686D-02 0.467D-01 0.709D-01 0.373D+00 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.270D+00 0.730D+00 Coeff: 0.319D-02-0.670D-02 0.456D-01 0.692D-01 0.371D+00 0.518D+00 Gap= 0.172 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=1.04D-02 DE=-3.96D-03 OVMax= 1.48D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 1.01D-04 CP: 5.89D-01 3.00D+00 1.01D+00 5.40D-01 7.55D-01 CP: 5.81D-01 E= -1488.87243759307 Delta-E= -0.001642233721 Rises=F Damp=F DIIS: error= 5.38D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1488.87243759307 IErMin= 7 ErrMin= 5.38D-04 ErrMax= 5.38D-04 EMaxC= 1.00D-01 BMatC= 9.77D-05 BMatP= 1.51D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.38D-03 Coeff-Com: -0.106D-02 0.817D-03 0.538D-02 0.164D-01 0.147D+00 0.282D+00 Coeff-Com: 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.418D-02 Coeff-En: 0.996D+00 Coeff: -0.105D-02 0.813D-03 0.535D-02 0.163D-01 0.146D+00 0.281D+00 Coeff: 0.552D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.08D-05 MaxDP=2.54D-03 DE=-1.64D-03 OVMax= 2.96D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.56D-05 CP: 5.89D-01 3.00D+00 1.01D+00 5.47D-01 7.56D-01 CP: 6.33D-01 6.68D-01 E= -1488.87253574633 Delta-E= -0.000098153258 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1488.87253574633 IErMin= 8 ErrMin= 2.11D-04 ErrMax= 2.11D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 9.77D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.109D-02 0.141D-02-0.223D-02 0.125D-02 0.403D-01 0.101D+00 Coeff-Com: 0.313D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.205D-01 0.979D+00 Coeff: -0.109D-02 0.141D-02-0.222D-02 0.125D-02 0.402D-01 0.101D+00 Coeff: 0.312D+00 0.547D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=4.69D-04 DE=-9.82D-05 OVMax= 7.56D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.90D-06 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.36D-01 6.96D-01 6.53D-01 E= -1488.87254545710 Delta-E= -0.000009710770 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1488.87254545710 IErMin= 9 ErrMin= 4.42D-05 ErrMax= 4.42D-05 EMaxC= 1.00D-01 BMatC= 6.28D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-03 0.394D-03-0.145D-02-0.710D-03 0.889D-02 0.282D-01 Coeff-Com: 0.104D+00 0.251D+00 0.610D+00 Coeff: -0.289D-03 0.394D-03-0.145D-02-0.710D-03 0.889D-02 0.282D-01 Coeff: 0.104D+00 0.251D+00 0.610D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=2.87D-04 DE=-9.71D-06 OVMax= 3.36D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.15D-01 6.20D-01 E= -1488.87254593724 Delta-E= -0.000000480139 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1488.87254593724 IErMin=10 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 6.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-04 0.598D-04-0.597D-03-0.555D-03 0.903D-03 0.562D-02 Coeff-Com: 0.278D-01 0.883D-01 0.388D+00 0.491D+00 Coeff: -0.360D-04 0.598D-04-0.597D-03-0.555D-03 0.903D-03 0.562D-02 Coeff: 0.278D-01 0.883D-01 0.388D+00 0.491D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=8.90D-05 DE=-4.80D-07 OVMax= 1.90D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.39D-01 7.06D-01 6.97D-01 7.39D-01 5.79D-01 E= -1488.87254613123 Delta-E= -0.000000193987 Rises=F Damp=F DIIS: error= 6.56D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1488.87254613123 IErMin=11 ErrMin= 6.56D-06 ErrMax= 6.56D-06 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-05-0.496D-05-0.177D-03-0.236D-03-0.399D-03 0.990D-04 Coeff-Com: 0.444D-02 0.220D-01 0.161D+00 0.291D+00 0.522D+00 Coeff: 0.740D-05-0.496D-05-0.177D-03-0.236D-03-0.399D-03 0.990D-04 Coeff: 0.444D-02 0.220D-01 0.161D+00 0.291D+00 0.522D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.35D-07 MaxDP=1.73D-05 DE=-1.94D-07 OVMax= 3.58D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.26D-07 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.03D-01 7.49D-01 6.30D-01 CP: 6.98D-01 E= -1488.87254614652 Delta-E= -0.000000015286 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1488.87254614652 IErMin=12 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 5.86D-10 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-05-0.214D-05-0.233D-04-0.549D-04-0.285D-03-0.606D-03 Coeff-Com: -0.792D-03 0.515D-03 0.306D-01 0.810D-01 0.220D+00 0.669D+00 Coeff: 0.253D-05-0.214D-05-0.233D-04-0.549D-04-0.285D-03-0.606D-03 Coeff: -0.792D-03 0.515D-03 0.306D-01 0.810D-01 0.220D+00 0.669D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=7.35D-06 DE=-1.53D-08 OVMax= 7.26D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.04D-01 7.51D-01 6.39D-01 CP: 7.30D-01 7.86D-01 E= -1488.87254614710 Delta-E= -0.000000000585 Rises=F Damp=F DIIS: error= 4.88D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1488.87254614710 IErMin=13 ErrMin= 4.88D-07 ErrMax= 4.88D-07 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 5.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-05-0.152D-05 0.545D-05-0.425D-05-0.110D-03-0.354D-03 Coeff-Com: -0.906D-03-0.207D-02 0.733D-04 0.152D-01 0.641D-01 0.370D+00 Coeff-Com: 0.554D+00 Coeff: 0.123D-05-0.152D-05 0.545D-05-0.425D-05-0.110D-03-0.354D-03 Coeff: -0.906D-03-0.207D-02 0.733D-04 0.152D-01 0.641D-01 0.370D+00 Coeff: 0.554D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=3.97D-06 DE=-5.85D-10 OVMax= 3.38D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.04D-01 7.51D-01 6.41D-01 CP: 7.43D-01 8.56D-01 6.86D-01 E= -1488.87254614725 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1488.87254614725 IErMin=14 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 8.50D-12 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-06-0.389D-06 0.375D-05 0.138D-05-0.338D-04-0.134D-03 Coeff-Com: -0.345D-03-0.978D-03-0.176D-02 0.260D-02 0.163D-01 0.140D+00 Coeff-Com: 0.277D+00 0.567D+00 Coeff: 0.313D-06-0.389D-06 0.375D-05 0.138D-05-0.338D-04-0.134D-03 Coeff: -0.345D-03-0.978D-03-0.176D-02 0.260D-02 0.163D-01 0.140D+00 Coeff: 0.277D+00 0.567D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=7.15D-07 DE=-1.46D-10 OVMax= 1.47D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.18D-08 CP: 5.89D-01 3.00D+00 1.01D+00 5.48D-01 7.60D-01 CP: 6.38D-01 7.06D-01 7.04D-01 7.51D-01 6.42D-01 CP: 7.44D-01 8.60D-01 7.35D-01 7.25D-01 E= -1488.87254614708 Delta-E= 0.000000000166 Rises=F Damp=F DIIS: error= 8.01D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1488.87254614725 IErMin=15 ErrMin= 8.01D-08 ErrMax= 8.01D-08 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 8.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-07-0.647D-07 0.117D-05 0.166D-05 0.771D-06-0.170D-04 Coeff-Com: -0.397D-04-0.245D-03-0.124D-02-0.143D-02-0.267D-02 0.157D-01 Coeff-Com: 0.608D-01 0.339D+00 0.590D+00 Coeff: 0.368D-07-0.647D-07 0.117D-05 0.166D-05 0.771D-06-0.170D-04 Coeff: -0.397D-04-0.245D-03-0.124D-02-0.143D-02-0.267D-02 0.157D-01 Coeff: 0.608D-01 0.339D+00 0.590D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=7.16D-09 MaxDP=2.65D-07 DE= 1.66D-10 OVMax= 5.20D-07 SCF Done: E(RB+HF-LYP) = -1488.87254615 A.U. after 15 cycles Convg = 0.7163D-08 -V/T = 2.0798 S**2 = 0.0000 KE= 1.378892705236D+03 PE=-5.984564626140D+03 EE= 1.858138236244D+03 Leave Link 502 at Mon Feb 11 22:04:43 2008, MaxMem= 222822400 cpu: 509.0 (Enter D:\g03w\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4005 NPrTT= 26209 LenC2= 2899 LenP2D= 11294. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Feb 11 22:04:48 2008, MaxMem= 222822400 cpu: 3.0 (Enter D:\g03w\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Feb 11 22:04:50 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\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 80. Leave Link 703 at Mon Feb 11 22:07:02 2008, MaxMem= 222822400 cpu: 130.0 (Enter D:\g03w\l716.exe) Dipole =-1.55169803D-01-2.26716150D-01 9.45065300D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015080 -0.000000077 -0.000003384 2 6 0.000009515 0.000007256 0.000002019 3 8 0.000001185 0.000004805 0.000004705 4 8 -0.000025778 -0.000008116 -0.000002851 5 6 0.000017569 -0.000004403 0.000000510 6 6 -0.000002893 0.000000811 -0.000000849 7 16 0.000000976 0.000001570 0.000000739 8 16 0.000005254 -0.000002042 -0.000001555 9 80 -0.000002041 -0.000000221 0.000000364 10 6 -0.000004053 -0.000001092 -0.000016328 11 6 0.000001914 0.000002139 0.000007840 12 6 -0.000000689 -0.000002217 0.000008552 13 6 0.000001059 -0.000000524 0.000004604 14 6 0.000002467 -0.000003424 -0.000000260 15 6 0.000000894 -0.000004905 -0.000011772 16 1 -0.000000454 0.000001689 0.000004793 17 1 -0.000001647 0.000000684 -0.000004852 18 1 0.000005510 0.000004436 0.000003654 19 1 0.000003972 0.000003757 -0.000003213 20 1 0.000001423 0.000004507 0.000001860 21 1 0.000000892 0.000002733 -0.000002303 22 1 0.000000990 0.000001226 0.000000404 23 1 -0.000001392 -0.000001698 0.000004342 24 1 0.000000521 0.000000103 -0.000005770 25 1 0.000000612 -0.000001650 -0.000001572 26 1 0.000000223 -0.000002774 -0.000001286 27 1 -0.000000951 -0.000002575 0.000011609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025778 RMS 0.000005667 Leave Link 716 at Mon Feb 11 22:07:04 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021403 RMS 0.000003668 Search for a local minimum. Step number 23 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 7 6 8 9 11 10 12 14 13 16 15 18 17 19 21 20 22 23 Trust test= 6.25D-01 RLast= 2.64D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00241 Eigenvalues --- 0.00303 0.00482 0.00517 0.00537 0.00565 Eigenvalues --- 0.00609 0.00709 0.01394 0.01822 0.02188 Eigenvalues --- 0.02590 0.02794 0.04903 0.05226 0.05534 Eigenvalues --- 0.05574 0.05753 0.09241 0.09539 0.10002 Eigenvalues --- 0.10056 0.10729 0.11070 0.13391 0.13414 Eigenvalues --- 0.13584 0.15568 0.15995 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16045 0.16075 0.17165 Eigenvalues --- 0.19145 0.20607 0.21223 0.21929 0.21997 Eigenvalues --- 0.22008 0.22037 0.23411 0.23771 0.24607 Eigenvalues --- 0.25012 0.25426 0.26790 0.27810 0.27912 Eigenvalues --- 0.27915 0.28043 0.28098 0.28113 0.28608 Eigenvalues --- 0.28885 0.29019 0.29217 0.29223 0.29293 Eigenvalues --- 0.29712 0.29803 0.30104 0.30368 0.30745 Eigenvalues --- 0.31559 0.32182 0.41594 0.43138 0.52656 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.60920557D-08. Quartic linear search produced a step of -0.24822. Iteration 1 RMS(Cart)= 0.00035034 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87535 0.00001 -0.00001 0.00005 0.00004 2.87539 R2 2.72704 -0.00001 0.00000 -0.00003 -0.00003 2.72702 R3 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R4 2.06638 0.00000 0.00000 0.00000 0.00000 2.06638 R5 2.66379 -0.00001 0.00001 -0.00005 -0.00005 2.66375 R6 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 R7 2.08338 0.00000 0.00000 0.00000 0.00000 2.08338 R8 2.51213 0.00000 0.00000 0.00000 0.00000 2.51213 R9 2.66919 0.00002 -0.00001 0.00006 0.00006 2.66924 R10 2.08183 0.00000 0.00000 0.00000 0.00000 2.08183 R11 2.08183 0.00000 0.00000 0.00000 0.00000 2.08183 R12 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R13 3.17322 0.00000 0.00000 0.00001 0.00001 3.17322 R14 3.31793 0.00000 0.00000 0.00000 0.00000 3.31793 R15 4.66837 0.00000 0.00000 0.00003 0.00002 4.66839 R16 3.99335 0.00000 0.00000 -0.00001 -0.00001 3.99334 R17 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R18 2.64141 0.00000 0.00000 -0.00001 -0.00001 2.64140 R19 2.05363 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.65082 0.00000 0.00000 -0.00001 0.00000 2.65081 R21 2.64129 0.00000 0.00000 -0.00001 0.00000 2.64129 R22 2.05334 0.00000 0.00000 0.00000 0.00000 2.05333 R23 2.63815 0.00000 0.00000 -0.00001 -0.00001 2.63814 R24 2.05446 0.00000 0.00000 0.00000 0.00000 2.05445 R25 2.63798 0.00000 0.00000 -0.00001 -0.00001 2.63798 R26 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R27 2.05434 0.00000 0.00000 0.00000 0.00000 2.05433 A1 1.84888 0.00000 0.00000 0.00003 0.00002 1.84891 A2 1.94615 0.00000 0.00000 0.00000 0.00000 1.94615 A3 1.94615 0.00000 0.00000 0.00000 0.00000 1.94616 A4 1.91341 0.00000 0.00000 0.00001 0.00001 1.91342 A5 1.91342 0.00000 -0.00001 0.00001 0.00001 1.91342 A6 1.89537 0.00000 0.00001 -0.00006 -0.00005 1.89533 A7 1.85894 0.00001 0.00000 0.00003 0.00003 1.85897 A8 1.91975 0.00000 0.00000 0.00003 0.00003 1.91978 A9 1.91976 0.00000 0.00000 0.00002 0.00001 1.91977 A10 1.94436 -0.00001 0.00001 -0.00004 -0.00003 1.94432 A11 1.94435 0.00000 0.00000 0.00000 -0.00001 1.94435 A12 1.87716 0.00000 0.00001 -0.00003 -0.00003 1.87714 A13 2.09928 0.00000 0.00000 0.00001 0.00000 2.09929 A14 1.96915 0.00000 0.00000 0.00002 0.00002 1.96917 A15 1.94824 0.00000 0.00000 0.00001 0.00000 1.94824 A16 1.94824 0.00000 0.00000 0.00000 0.00000 1.94824 A17 1.86864 0.00000 0.00000 0.00001 0.00000 1.86864 A18 1.89169 0.00000 0.00000 0.00000 0.00000 1.89169 A19 1.90311 0.00000 0.00000 -0.00001 -0.00001 1.90310 A20 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A21 2.16811 0.00000 0.00000 -0.00001 -0.00001 2.16810 A22 1.92292 0.00000 0.00000 0.00000 0.00000 1.92292 A23 2.19215 0.00000 0.00000 0.00001 0.00001 2.19217 A24 1.62846 -0.00001 0.00001 -0.00004 -0.00003 1.62843 A25 3.07343 0.00000 -0.00001 0.00005 0.00004 3.07347 A26 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A27 2.10252 0.00000 0.00000 0.00000 0.00000 2.10252 A28 2.08093 0.00000 0.00000 0.00000 0.00000 2.08093 A29 2.08308 0.00000 0.00002 -0.00007 -0.00005 2.08303 A30 2.11925 0.00000 -0.00002 0.00006 0.00005 2.11929 A31 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A32 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A33 2.10627 0.00000 0.00000 0.00000 0.00000 2.10627 A34 2.07747 0.00000 0.00000 0.00000 0.00000 2.07748 A35 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A36 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A37 2.09683 0.00000 0.00000 0.00000 0.00000 2.09682 A38 2.09091 0.00000 0.00000 0.00000 0.00000 2.09092 A39 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A40 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A41 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A42 2.08846 0.00000 0.00000 0.00000 0.00000 2.08847 A43 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 D1 -3.14158 0.00000 0.00002 -0.00003 -0.00001 3.14159 D2 1.03227 0.00000 0.00002 -0.00002 0.00000 1.03227 D3 -1.03225 0.00000 0.00001 -0.00001 0.00000 -1.03225 D4 1.06100 0.00000 0.00002 -0.00006 -0.00004 1.06096 D5 -1.04833 0.00000 0.00002 -0.00005 -0.00003 -1.04836 D6 -3.11286 0.00000 0.00002 -0.00004 -0.00002 -3.11288 D7 -1.06097 0.00000 0.00001 0.00000 0.00001 -1.06096 D8 3.11288 0.00000 0.00001 0.00002 0.00003 3.11291 D9 1.04836 0.00000 0.00001 0.00003 0.00003 1.04839 D10 -3.14157 0.00000 -0.00001 -0.00012 -0.00013 3.14148 D11 -1.03954 0.00000 -0.00001 -0.00010 -0.00011 -1.03965 D12 1.03957 0.00000 0.00000 -0.00015 -0.00016 1.03941 D13 3.14155 0.00000 -0.00006 0.00013 0.00007 -3.14157 D14 -1.04814 0.00000 -0.00006 0.00016 0.00009 -1.04805 D15 1.04806 0.00000 -0.00005 0.00009 0.00003 1.04810 D16 0.00021 0.00000 -0.00001 -0.00035 -0.00037 -0.00016 D17 -3.14138 0.00000 -0.00001 -0.00035 -0.00036 3.14144 D18 1.05986 0.00000 -0.00026 0.00062 0.00036 1.06022 D19 -1.06033 0.00000 -0.00026 0.00062 0.00036 -1.05997 D20 3.14136 0.00000 -0.00026 0.00061 0.00036 -3.14147 D21 -3.14153 0.00000 0.00001 -0.00011 -0.00009 3.14156 D22 0.00006 0.00000 0.00001 -0.00010 -0.00009 -0.00002 D23 3.14151 0.00000 -0.00001 -0.00005 -0.00006 3.14144 D24 -3.14144 0.00000 0.00002 -0.00004 -0.00002 -3.14147 D25 0.00019 0.00000 -0.00003 -0.00001 -0.00005 0.00014 D26 3.14154 0.00000 0.00001 0.00010 0.00011 -3.14153 D27 -0.00009 0.00000 0.00006 0.00007 0.00014 0.00005 D28 0.00015 0.00000 -0.00012 -0.00007 -0.00019 -0.00004 D29 -3.14148 0.00000 -0.00007 -0.00010 -0.00017 3.14153 D30 0.00009 0.00000 -0.00004 -0.00013 -0.00018 -0.00009 D31 -3.14128 -0.00001 -0.00022 -0.00031 -0.00053 3.14138 D32 3.14149 0.00000 0.00009 0.00004 0.00012 -3.14157 D33 0.00012 0.00000 -0.00009 -0.00014 -0.00023 -0.00011 D34 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D35 0.00011 0.00000 -0.00009 -0.00002 -0.00011 0.00000 D36 0.00003 0.00000 -0.00005 0.00005 0.00000 0.00003 D37 -3.14144 0.00000 -0.00015 0.00001 -0.00014 -3.14158 D38 0.00003 0.00000 0.00002 -0.00011 -0.00009 -0.00007 D39 -3.14154 0.00000 0.00002 -0.00019 -0.00017 3.14148 D40 3.14150 0.00000 0.00011 -0.00008 0.00004 3.14154 D41 -0.00006 0.00000 0.00012 -0.00016 -0.00004 -0.00010 D42 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D43 3.14156 0.00000 0.00004 0.00003 0.00007 -3.14155 D44 3.14154 0.00000 0.00000 0.00013 0.00013 -3.14152 D45 -0.00006 0.00000 0.00004 0.00011 0.00015 0.00008 D46 -0.00003 0.00000 0.00001 0.00007 0.00008 0.00005 D47 3.14133 0.00001 0.00019 0.00025 0.00044 -3.14142 D48 3.14157 0.00000 -0.00003 0.00009 0.00006 -3.14155 D49 -0.00025 0.00001 0.00014 0.00027 0.00042 0.00017 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001449 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-1.090254D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5216 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4431 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4096 -DE/DX = 0.0 ! ! R6 R(2,18) 1.1025 -DE/DX = 0.0 ! ! R7 R(2,19) 1.1025 -DE/DX = 0.0 ! ! R8 R(3,6) 1.3294 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4125 -DE/DX = 0.0 ! ! R10 R(5,20) 1.1017 -DE/DX = 0.0 ! ! R11 R(5,21) 1.1017 -DE/DX = 0.0 ! ! R12 R(5,22) 1.0928 -DE/DX = 0.0 ! ! R13 R(6,7) 1.6792 -DE/DX = 0.0 ! ! R14 R(6,8) 1.7558 -DE/DX = 0.0 ! ! R15 R(8,9) 2.4704 -DE/DX = 0.0 ! ! R16 R(9,11) 2.1132 -DE/DX = 0.0 ! ! R17 R(10,11) 1.4026 -DE/DX = 0.0 ! ! R18 R(10,15) 1.3978 -DE/DX = 0.0 ! ! R19 R(10,23) 1.0867 -DE/DX = 0.0 ! ! R20 R(11,12) 1.4028 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3977 -DE/DX = 0.0 ! ! R22 R(12,24) 1.0866 -DE/DX = 0.0 ! ! R23 R(13,14) 1.396 -DE/DX = 0.0 ! ! R24 R(13,25) 1.0872 -DE/DX = 0.0 ! ! R25 R(14,15) 1.396 -DE/DX = 0.0 ! ! R26 R(14,26) 1.0868 -DE/DX = 0.0 ! ! R27 R(15,27) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9331 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.5062 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5063 -DE/DX = 0.0 ! ! A4 A(3,1,16) 109.6306 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.6307 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.5969 -DE/DX = 0.0 ! ! A7 A(1,2,4) 106.5097 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.9937 -DE/DX = 0.0 ! ! A9 A(1,2,19) 109.9941 -DE/DX = 0.0 ! ! A10 A(4,2,18) 111.4034 -DE/DX = 0.0 ! ! A11 A(4,2,19) 111.4032 -DE/DX = 0.0 ! ! A12 A(18,2,19) 107.5536 -DE/DX = 0.0 ! ! A13 A(1,3,6) 120.28 -DE/DX = 0.0 ! ! A14 A(2,4,5) 112.8242 -DE/DX = 0.0 ! ! A15 A(4,5,20) 111.6259 -DE/DX = 0.0 ! ! A16 A(4,5,21) 111.6258 -DE/DX = 0.0 ! ! A17 A(4,5,22) 107.0651 -DE/DX = 0.0 ! ! A18 A(20,5,21) 108.3861 -DE/DX = 0.0 ! ! A19 A(20,5,22) 109.04 -DE/DX = 0.0 ! ! A20 A(21,5,22) 109.0399 -DE/DX = 0.0 ! ! A21 A(3,6,7) 124.2234 -DE/DX = 0.0 ! ! A22 A(3,6,8) 110.1754 -DE/DX = 0.0 ! ! A23 A(7,6,8) 125.6012 -DE/DX = 0.0 ! ! A24 A(6,8,9) 93.3038 -DE/DX = 0.0 ! ! A25 A(8,9,11) 176.0947 -DE/DX = 0.0 ! ! A26 A(11,10,15) 120.3057 -DE/DX = 0.0 ! ! A27 A(11,10,23) 120.4656 -DE/DX = 0.0 ! ! A28 A(15,10,23) 119.2287 -DE/DX = 0.0 ! ! A29 A(9,11,10) 119.3514 -DE/DX = 0.0 ! ! A30 A(9,11,12) 121.4239 -DE/DX = 0.0 ! ! A31 A(10,11,12) 119.2247 -DE/DX = 0.0 ! ! A32 A(11,12,13) 120.2893 -DE/DX = 0.0 ! ! A33 A(11,12,24) 120.6803 -DE/DX = 0.0 ! ! A34 A(13,12,24) 119.0304 -DE/DX = 0.0 ! ! A35 A(12,13,14) 120.1961 -DE/DX = 0.0 ! ! A36 A(12,13,25) 119.6647 -DE/DX = 0.0 ! ! A37 A(14,13,25) 120.1393 -DE/DX = 0.0 ! ! A38 A(13,14,15) 119.8006 -DE/DX = 0.0 ! ! A39 A(13,14,26) 120.0894 -DE/DX = 0.0 ! ! A40 A(15,14,26) 120.1101 -DE/DX = 0.0 ! ! A41 A(10,15,14) 120.1837 -DE/DX = 0.0 ! ! A42 A(10,15,27) 119.6602 -DE/DX = 0.0 ! ! A43 A(14,15,27) 120.1561 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 180.0006 -DE/DX = 0.0 ! ! D2 D(3,1,2,18) 59.1448 -DE/DX = 0.0 ! ! D3 D(3,1,2,19) -59.1437 -DE/DX = 0.0 ! ! D4 D(16,1,2,4) 60.7907 -DE/DX = 0.0 ! ! D5 D(16,1,2,18) -60.0651 -DE/DX = 0.0 ! ! D6 D(16,1,2,19) -178.3536 -DE/DX = 0.0 ! ! D7 D(17,1,2,4) -60.7893 -DE/DX = 0.0 ! ! D8 D(17,1,2,18) 178.3549 -DE/DX = 0.0 ! ! D9 D(17,1,2,19) 60.0664 -DE/DX = 0.0 ! ! D10 D(2,1,3,6) 180.001 -DE/DX = 0.0 ! ! D11 D(16,1,3,6) -59.5613 -DE/DX = 0.0 ! ! D12 D(17,1,3,6) 59.5631 -DE/DX = 0.0 ! ! D13 D(1,2,4,5) -180.0023 -DE/DX = 0.0 ! ! D14 D(18,2,4,5) -60.0543 -DE/DX = 0.0 ! ! D15 D(19,2,4,5) 60.0494 -DE/DX = 0.0 ! ! D16 D(1,3,6,7) 0.0119 -DE/DX = 0.0 ! ! D17 D(1,3,6,8) 180.0119 -DE/DX = 0.0 ! ! D18 D(2,4,5,20) 60.7253 -DE/DX = 0.0 ! ! D19 D(2,4,5,21) -60.7524 -DE/DX = 0.0 ! ! D20 D(2,4,5,22) -180.0134 -DE/DX = 0.0 ! ! D21 D(3,6,8,9) 180.0035 -DE/DX = 0.0 ! ! D22 D(7,6,8,9) 0.0035 -DE/DX = 0.0 ! ! D23 D(6,8,9,11) 179.995 -DE/DX = 0.0 ! ! D24 D(8,9,11,10) -179.9914 -DE/DX = 0.0 ! ! D25 D(8,9,11,12) 0.0109 -DE/DX = 0.0 ! ! D26 D(15,10,11,9) -180.0028 -DE/DX = 0.0 ! ! D27 D(15,10,11,12) -0.005 -DE/DX = 0.0 ! ! D28 D(23,10,11,9) 0.0086 -DE/DX = 0.0 ! ! D29 D(23,10,11,12) 180.0063 -DE/DX = 0.0 ! ! D30 D(11,10,15,14) 0.0052 -DE/DX = 0.0 ! ! D31 D(11,10,15,27) 180.0181 -DE/DX = 0.0 ! ! D32 D(23,10,15,14) -180.006 -DE/DX = 0.0 ! ! D33 D(23,10,15,27) 0.007 -DE/DX = 0.0 ! ! D34 D(9,11,12,13) -180.0007 -DE/DX = 0.0 ! ! D35 D(9,11,12,24) 0.0063 -DE/DX = 0.0 ! ! D36 D(10,11,12,13) 0.0016 -DE/DX = 0.0 ! ! D37 D(10,11,12,24) -179.9914 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) 0.0016 -DE/DX = 0.0 ! ! D39 D(11,12,13,25) 180.0033 -DE/DX = 0.0 ! ! D40 D(24,12,13,14) 179.9947 -DE/DX = 0.0 ! ! D41 D(24,12,13,25) -0.0035 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -0.0014 -DE/DX = 0.0 ! ! D43 D(12,13,14,26) -180.0019 -DE/DX = 0.0 ! ! D44 D(25,13,14,15) -180.0032 -DE/DX = 0.0 ! ! D45 D(25,13,14,26) -0.0037 -DE/DX = 0.0 ! ! D46 D(13,14,15,10) -0.0019 -DE/DX = 0.0 ! ! D47 D(13,14,15,27) -180.015 -DE/DX = 0.0 ! ! D48 D(26,14,15,10) -180.0014 -DE/DX = 0.0 ! ! D49 D(26,14,15,27) -0.0144 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 22 9.004 Angstoms. Leave Link 103 at Mon Feb 11 22:07:06 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.263440 0.762909 0.000194 2 6 0 5.639235 0.113021 0.000128 3 8 0 3.312554 -0.322597 0.000185 4 8 0 6.578690 1.163950 0.000149 5 6 0 7.914447 0.704788 0.000144 6 6 0 2.007341 -0.070359 0.000214 7 16 0 1.343531 1.472058 -0.000027 8 16 0 1.100079 -1.573558 0.000538 9 80 0 -1.084996 -0.421040 0.000303 10 6 0 -3.150071 1.831454 -0.000260 11 6 0 -3.016926 0.435238 0.000117 12 6 0 -4.170580 -0.362757 0.000410 13 6 0 -5.436938 0.228797 0.000292 14 6 0 -5.562431 1.619194 -0.000151 15 6 0 -4.418339 2.419044 -0.000447 16 1 0 4.113000 1.383073 -0.887762 17 1 0 4.113054 1.383015 0.888201 18 1 0 5.753101 -0.528397 -0.889296 19 1 0 5.753156 -0.528476 0.889488 20 1 0 8.135614 0.099230 -0.893185 21 1 0 8.135745 0.099597 0.893690 22 1 0 8.557302 1.588454 -0.000083 23 1 0 -2.269917 2.468883 -0.000595 24 1 0 -4.094941 -1.446699 0.000844 25 1 0 -6.324255 -0.399382 0.000576 26 1 0 -6.547988 2.077343 -0.000274 27 1 0 -4.509341 3.502336 -0.001038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521568 0.000000 3 O 1.443089 2.367110 0.000000 4 O 2.349727 1.409619 3.588519 0.000000 5 C 3.651470 2.350910 4.715182 1.412472 0.000000 6 C 2.405061 3.636521 1.329363 4.735056 5.957748 7 S 3.004789 4.505558 2.664176 5.244218 6.615560 8 S 3.932674 4.842364 2.541643 6.124469 7.185156 9 Hg 5.477910 6.745406 4.398651 7.825872 9.069590 10 C 7.490122 8.955720 6.812155 9.751634 11.121733 11 C 7.287736 8.662156 6.374686 9.623246 10.934696 12 C 8.508808 9.821347 7.483242 10.857147 12.132087 13 C 9.715070 11.076778 8.766848 12.051963 13.359867 14 C 9.863111 11.302472 9.084927 12.149653 13.507863 15 C 8.838329 10.318554 8.202640 11.068419 12.451357 16 H 1.093481 2.175035 2.082900 2.629835 3.962253 17 H 1.093482 2.175037 2.082903 2.629826 3.962225 18 H 2.162812 1.102478 2.605725 2.082486 2.642587 19 H 2.162816 1.102478 2.605722 2.082482 2.642546 20 H 4.028936 2.651434 4.923206 2.087028 1.101659 21 H 4.029028 2.651640 4.923391 2.087027 1.101659 22 H 4.372502 3.269865 5.582069 2.023638 1.092762 23 H 6.752414 8.252562 6.241501 8.944311 10.336020 24 H 8.645513 9.858343 7.492302 10.988261 12.200586 25 H 10.651301 11.974459 9.637115 12.997307 14.281451 26 H 10.891037 12.344512 10.148398 13.158417 14.527420 27 H 9.190546 10.699582 8.707017 11.331923 12.734865 6 7 8 9 10 6 C 0.000000 7 S 1.679193 0.000000 8 S 1.755771 3.055330 0.000000 9 Hg 3.112157 3.079215 2.470395 0.000000 10 C 5.496889 4.507952 5.445905 3.055858 0.000000 11 C 5.049642 4.482029 4.580938 2.113189 1.402550 12 C 6.184837 5.811366 5.407947 3.086135 2.419917 13 C 7.450287 6.893508 6.780934 4.400192 2.792538 14 C 7.756031 6.907529 7.388011 4.920364 2.421680 15 C 6.891044 5.839172 6.811300 4.379185 1.397772 16 H 2.708277 2.909630 4.313749 5.573387 7.330819 17 H 2.708291 2.909834 4.313616 5.573392 7.330992 18 H 3.877080 4.923101 4.851266 6.896556 9.253419 19 H 3.877088 4.923227 4.851139 6.896558 9.253560 20 H 6.195373 6.986757 7.286680 9.278396 11.452711 21 H 6.195525 6.986884 7.286821 9.278538 11.452866 22 H 6.756749 7.214710 8.099907 9.849465 11.709895 23 H 4.974202 3.748423 5.262908 3.123411 1.086732 24 H 6.255570 6.172206 5.196569 3.179897 3.411608 25 H 8.338090 7.892860 7.516610 5.239304 3.879700 26 H 8.820786 7.914698 8.474786 6.007179 3.406802 27 H 7.431775 6.195009 7.565070 5.207593 2.153940 11 12 13 14 15 11 C 0.000000 12 C 1.402753 0.000000 13 C 2.428801 1.397711 0.000000 14 C 2.807373 2.421854 1.396049 0.000000 15 C 2.428877 2.792812 2.415518 1.395961 0.000000 16 H 7.247245 8.512019 9.660346 9.718928 8.639693 17 H 7.247316 8.512020 9.660380 9.719051 8.639891 18 H 8.867526 9.964862 11.250852 11.551796 10.627119 19 H 8.867585 9.964862 11.250881 11.551902 10.627285 20 H 11.193303 12.347241 13.602545 13.811018 12.797666 21 H 11.193444 12.347363 13.602668 13.811160 12.797826 22 H 11.631537 12.876576 14.060135 14.119766 13.002197 23 H 2.166502 3.410381 3.879175 3.400384 2.149000 24 H 2.168826 1.086579 2.146682 3.399004 3.879248 25 H 3.411014 2.153986 1.087171 2.157550 3.402358 26 H 3.894214 3.406780 2.156747 1.086841 2.156887 27 H 3.410922 3.879910 3.402425 2.157597 1.087107 16 17 18 19 20 16 H 0.000000 17 H 1.775963 0.000000 18 H 2.518661 3.082652 0.000000 19 H 3.082653 2.518677 1.778784 0.000000 20 H 4.222524 4.582840 2.463797 3.041059 0.000000 21 H 4.582943 4.222468 3.041448 2.463985 1.786875 22 H 4.536736 4.536804 3.624266 3.624357 1.786965 23 H 6.535111 6.535395 8.610592 8.610814 10.709204 24 H 8.727401 8.727306 9.930738 9.930652 12.360245 25 H 10.625562 10.625546 12.110783 12.110768 14.496042 26 H 10.720368 10.720508 12.605436 12.605559 14.843125 27 H 8.923133 8.923450 11.061353 11.061615 13.125240 21 22 23 24 25 21 H 0.000000 22 H 1.786963 0.000000 23 H 10.709392 10.862957 0.000000 24 H 12.360335 13.011203 4.320011 0.000000 25 H 14.496146 15.013735 4.966346 2.463071 0.000000 26 H 14.843270 15.113199 4.295950 4.293753 2.486810 27 H 13.125447 13.206063 2.466382 4.966355 4.303175 26 27 26 H 0.000000 27 H 2.487305 0.000000 Stoichiometry C10H12HgO2S2 Framework group C1[X(C10H12HgO2S2)] Deg. of freedom 75 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.174815 0.661462 -0.000110 2 6 0 -5.555947 0.022992 0.000107 3 8 0 -3.232954 -0.431884 0.000132 4 8 0 -6.486664 1.081667 -0.000140 5 6 0 -7.826179 0.633585 -0.000026 6 6 0 -1.925696 -0.190466 0.000040 7 16 0 -1.249133 1.346398 -0.000062 8 16 0 -1.030918 -1.701129 0.000041 9 80 0 1.163629 -0.566751 0.000010 10 6 0 3.247293 1.668560 0.000066 11 6 0 3.102586 0.273494 -0.000003 12 6 0 4.249591 -0.534030 -0.000127 13 6 0 5.520805 0.047013 -0.000147 14 6 0 5.657811 1.436323 -0.000011 15 6 0 4.520384 2.245624 0.000116 16 1 0 -4.019237 1.280553 0.887708 17 1 0 -4.019305 1.280105 -0.888254 18 1 0 -5.675116 -0.617265 0.889673 19 1 0 -5.675185 -0.617735 -0.889111 20 1 0 -8.052347 0.030077 0.893438 21 1 0 -8.052490 0.030052 -0.893437 22 1 0 -8.461692 1.522547 0.000010 23 1 0 2.372449 2.313257 0.000266 24 1 0 4.164975 -1.617309 -0.000323 25 1 0 6.402888 -0.588494 -0.000298 26 1 0 6.647129 1.886293 0.000005 27 1 0 4.620356 3.328124 0.000468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560999 0.1139429 0.1046740 Leave Link 202 at Mon Feb 11 22:07:08 2008, MaxMem= 222822400 cpu: 0.0 (Enter D:\g03w\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.86070 -88.83493 -19.21537 -19.15485 -10.32563 Alpha occ. eigenvalues -- -10.24760 -10.23843 -10.22789 -10.20332 -10.19098 Alpha occ. eigenvalues -- -10.18950 -10.18863 -10.18794 -10.18746 -7.93799 Alpha occ. eigenvalues -- -7.91226 -5.90170 -5.89681 -5.89403 -5.87636 Alpha occ. eigenvalues -- -5.87121 -5.86792 -4.55717 -2.64999 -2.64213 Alpha occ. eigenvalues -- -2.64134 -1.10779 -1.04467 -0.85209 -0.82047 Alpha occ. eigenvalues -- -0.76425 -0.74662 -0.74266 -0.71314 -0.68853 Alpha occ. eigenvalues -- -0.62881 -0.60536 -0.59894 -0.57805 -0.52583 Alpha occ. eigenvalues -- -0.51456 -0.49947 -0.48570 -0.48384 -0.47824 Alpha occ. eigenvalues -- -0.47737 -0.46561 -0.46287 -0.46202 -0.45079 Alpha occ. eigenvalues -- -0.44804 -0.44043 -0.42886 -0.42257 -0.41292 Alpha occ. eigenvalues -- -0.39014 -0.37528 -0.36766 -0.36430 -0.34634 Alpha occ. eigenvalues -- -0.34370 -0.33483 -0.33073 -0.28531 -0.27358 Alpha occ. eigenvalues -- -0.26641 -0.25346 -0.25285 -0.23899 -0.22809 Alpha virt. eigenvalues -- -0.05515 -0.03270 -0.02187 -0.01133 -0.00369 Alpha virt. eigenvalues -- 0.02011 0.05595 0.07009 0.08081 0.10311 Alpha virt. eigenvalues -- 0.11191 0.11518 0.12203 0.13289 0.13657 Alpha virt. eigenvalues -- 0.14219 0.15065 0.15136 0.16111 0.16761 Alpha virt. eigenvalues -- 0.17236 0.17375 0.18449 0.19646 0.19949 Alpha virt. eigenvalues -- 0.21129 0.21913 0.22101 0.22570 0.26255 Alpha virt. eigenvalues -- 0.28013 0.30423 0.31560 0.32174 0.34170 Alpha virt. eigenvalues -- 0.34218 0.35461 0.35814 0.37956 0.39084 Alpha virt. eigenvalues -- 0.41843 0.42044 0.44009 0.44837 0.46651 Alpha virt. eigenvalues -- 0.49269 0.50982 0.52293 0.53540 0.53877 Alpha virt. eigenvalues -- 0.54072 0.54701 0.55841 0.56146 0.56339 Alpha virt. eigenvalues -- 0.56342 0.56815 0.58023 0.58032 0.60053 Alpha virt. eigenvalues -- 0.60914 0.61636 0.61887 0.63074 0.63280 Alpha virt. eigenvalues -- 0.65658 0.67203 0.70011 0.71155 0.71227 Alpha virt. eigenvalues -- 0.72769 0.74651 0.75773 0.77171 0.80514 Alpha virt. eigenvalues -- 0.81505 0.81700 0.83383 0.83843 0.84211 Alpha virt. eigenvalues -- 0.85511 0.85926 0.86167 0.86952 0.88553 Alpha virt. eigenvalues -- 0.88721 0.89029 0.90239 0.91904 0.92156 Alpha virt. eigenvalues -- 0.92544 0.93705 0.94842 0.95370 0.95604 Alpha virt. eigenvalues -- 0.97346 0.97929 1.00146 1.01126 1.03250 Alpha virt. eigenvalues -- 1.04856 1.08650 1.08698 1.10462 1.11844 Alpha virt. eigenvalues -- 1.12947 1.14861 1.16900 1.18315 1.22934 Alpha virt. eigenvalues -- 1.25438 1.25512 1.26380 1.32238 1.37247 Alpha virt. eigenvalues -- 1.38452 1.41345 1.41885 1.44357 1.44691 Alpha virt. eigenvalues -- 1.47375 1.47943 1.48558 1.49410 1.50714 Alpha virt. eigenvalues -- 1.50866 1.54864 1.66401 1.67674 1.68147 Alpha virt. eigenvalues -- 1.72788 1.73016 1.74826 1.76063 1.77411 Alpha virt. eigenvalues -- 1.80678 1.82378 1.83340 1.87224 1.88912 Alpha virt. eigenvalues -- 1.90007 1.91402 1.93268 1.97204 1.98600 Alpha virt. eigenvalues -- 2.00895 2.02630 2.03487 2.07880 2.09048 Alpha virt. eigenvalues -- 2.09396 2.11681 2.13185 2.13912 2.14087 Alpha virt. eigenvalues -- 2.15382 2.15851 2.16876 2.19663 2.22244 Alpha virt. eigenvalues -- 2.24379 2.27112 2.29565 2.30330 2.31531 Alpha virt. eigenvalues -- 2.31780 2.39044 2.48652 2.50716 2.53441 Alpha virt. eigenvalues -- 2.57518 2.59755 2.63440 2.64482 2.66935 Alpha virt. eigenvalues -- 2.70175 2.72982 2.74081 2.75428 2.77579 Alpha virt. eigenvalues -- 2.86096 2.98239 2.99705 3.02566 3.37181 Alpha virt. eigenvalues -- 6.28217 6.41636 6.87338 34.73856 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.86070 -88.83493 -19.21537 -19.15485 -10.32563 1 1 C 1S 0.00000 0.00000 -0.00013 0.00010 -0.00013 2 2S -0.00003 0.00002 -0.00086 0.00038 -0.00059 3 2PX -0.00004 0.00011 0.00059 0.00017 -0.00012 4 2PY 0.00003 -0.00003 -0.00050 0.00012 0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00026 0.00051 0.00923 -0.00524 0.00176 7 3PX 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-1.26707 130 3PX -0.00003 0.28726 -1.51856 -0.55418 131 3PY -0.00002 -0.86017 -0.50134 -0.23586 132 3PZ -0.77895 0.00000 0.00001 0.00000 133 4S 0.00000 -0.03265 0.06167 -0.10402 134 4PX 0.00000 -0.10080 0.16991 0.06842 135 4PY 0.00000 0.27577 0.09424 0.05744 136 4PZ 0.31056 0.00000 0.00000 0.00000 137 5D 0 0.00000 0.00754 -0.01214 -0.00485 138 5D+1 -0.00681 0.00000 0.00000 0.00000 139 5D-1 -0.00081 0.00000 0.00000 0.00000 140 5D+2 0.00000 0.00490 0.01795 -0.00384 141 5D-2 0.00000 0.01330 -0.01081 -0.01110 142 6D 0 0.00000 -0.02789 0.03366 -0.01427 143 6D+1 0.02981 0.00000 0.00000 0.00000 144 6D-1 0.00627 0.00000 0.00000 0.00000 145 6D+2 0.00000 -0.02870 -0.05503 0.05052 146 6D-2 0.00001 -0.04214 0.05727 0.08037 147 7D 0 0.00000 0.02914 0.02864 0.26408 148 7D+1 -0.06531 0.00000 0.00001 0.00000 149 7D-1 -0.02025 0.00000 0.00000 0.00000 150 7D+2 0.00000 0.11070 -0.00470 -0.36083 151 7D-2 -0.00002 0.06802 -0.21525 -0.42904 152 10 C 1S 0.00000 0.00904 0.00855 -0.00681 153 2S -0.00001 0.05122 0.04499 -0.04745 154 2PX 0.00000 0.03317 0.02558 -0.01002 155 2PY 0.00000 0.01233 0.01558 -0.00760 156 2PZ 0.01212 0.00000 0.00000 0.00000 157 3S 0.00010 -0.75027 -0.69831 0.77452 158 3PX 0.00008 -0.46566 -0.40095 0.63143 159 3PY -0.00007 0.10584 -0.01900 -0.35859 160 3PZ -0.08448 0.00004 0.00002 -0.00006 161 4D 0 0.00000 0.01750 0.00808 -0.01571 162 4D+1 -0.00343 0.00000 0.00000 0.00000 163 4D-1 0.01124 0.00000 0.00000 0.00000 164 4D+2 0.00000 -0.02457 -0.02499 -0.01189 165 4D-2 0.00000 -0.02775 -0.04530 -0.02092 166 11 C 1S 0.00000 -0.00127 -0.02145 -0.00568 167 2S 0.00001 -0.00294 -0.12317 -0.06436 168 2PX 0.00000 -0.00110 -0.00173 0.07301 169 2PY 0.00000 -0.02849 -0.00149 0.03117 170 2PZ -0.01404 0.00000 0.00000 0.00000 171 3S -0.00016 0.06231 0.95191 -0.23663 172 3PX -0.00012 -0.00281 -0.34765 -1.41605 173 3PY -0.00003 0.39726 -0.15895 -0.59202 174 3PZ 0.14997 0.00000 -0.00001 0.00003 175 4D 0 0.00000 -0.00222 -0.04148 -0.01579 176 4D+1 -0.02648 0.00000 0.00000 0.00000 177 4D-1 -0.01166 0.00000 0.00000 0.00000 178 4D+2 0.00000 -0.00411 0.02252 0.02992 179 4D-2 0.00000 0.00409 0.02021 0.03295 180 12 C 1S 0.00000 -0.00518 0.00923 -0.00754 181 2S -0.00001 -0.03321 0.04956 -0.05245 182 2PX 0.00000 -0.01360 0.02163 -0.01620 183 2PY 0.00000 -0.01266 0.00771 -0.00355 184 2PZ 0.01253 0.00000 0.00000 0.00000 185 3S 0.00020 0.30695 -0.66047 0.86521 186 3PX 0.00002 -0.01959 -0.18150 0.14676 187 3PY 0.00011 0.13547 -0.26798 0.74709 188 3PZ -0.08571 0.00004 -0.00002 0.00008 189 4D 0 -0.00001 -0.01209 0.01218 -0.01650 190 4D+1 0.00652 0.00000 0.00000 0.00000 191 4D-1 -0.00991 0.00000 0.00001 0.00000 192 4D+2 0.00000 0.01447 -0.04196 -0.01717 193 4D-2 0.00000 0.01289 -0.02713 -0.01297 194 13 C 1S 0.00000 0.00172 -0.01205 0.00291 195 2S 0.00001 0.00930 -0.07927 0.01362 196 2PX 0.00000 0.00845 -0.00044 0.01935 197 2PY 0.00000 0.01251 -0.00404 0.00160 198 2PZ 0.00257 0.00000 0.00000 0.00000 199 3S -0.00015 -0.00270 0.80292 -0.65742 200 3PX 0.00008 0.10115 -0.45705 0.28490 201 3PY -0.00003 0.04815 0.19379 -0.13461 202 3PZ 0.02065 -0.00001 0.00005 -0.00003 203 4D 0 0.00000 0.00599 -0.03367 0.00069 204 4D+1 -0.00468 0.00000 0.00000 0.00000 205 4D-1 -0.00246 0.00000 0.00000 0.00000 206 4D+2 0.00000 -0.01374 0.00990 -0.00126 207 4D-2 0.00000 -0.00394 0.01416 -0.00162 208 14 C 1S 0.00000 0.00178 0.00580 -0.00459 209 2S -0.00001 0.01271 0.03571 -0.03615 210 2PX 0.00000 0.00563 0.00568 0.00640 211 2PY 0.00000 -0.01443 0.00194 0.00189 212 2PZ 0.00372 0.00000 0.00000 0.00000 213 3S 0.00013 -0.15795 -0.59971 0.44171 214 3PX -0.00008 0.08276 0.39334 -0.26115 215 3PY -0.00001 0.12803 0.19900 -0.11391 216 3PZ -0.01671 0.00002 0.00002 0.00000 217 4D 0 0.00000 0.00302 0.00724 -0.00880 218 4D+1 0.00106 0.00000 0.00000 0.00000 219 4D-1 0.00058 0.00000 0.00000 0.00000 220 4D+2 0.00000 0.00228 0.00398 -0.00326 221 4D-2 0.00000 0.00042 0.00368 -0.00370 222 15 C 1S 0.00000 -0.00760 -0.01254 0.00240 223 2S 0.00001 -0.04655 -0.08232 0.01052 224 2PX 0.00000 -0.01990 -0.00502 0.01204 225 2PY 0.00000 -0.00330 0.00106 0.01339 226 2PZ 0.00287 0.00000 0.00001 0.00000 227 3S -0.00013 0.55928 0.86207 -0.62415 228 3PX -0.00002 -0.24141 -0.21394 0.06598 229 3PY 0.00010 -0.29398 -0.47689 0.28364 230 3PZ 0.01960 -0.00006 -0.00009 0.00005 231 4D 0 0.00000 -0.02035 -0.03466 -0.00046 232 4D+1 -0.00489 0.00000 0.00000 0.00000 233 4D-1 -0.00184 0.00000 0.00000 0.00000 234 4D+2 0.00000 0.00911 0.01329 -0.00086 235 4D-2 0.00000 0.02065 0.01395 0.00009 236 16 H 1S 0.00036 -0.00963 0.01330 -0.00053 237 2S -0.00118 0.00937 -0.00947 0.00245 238 17 H 1S -0.00036 -0.00963 0.01330 -0.00053 239 2S 0.00118 0.00933 -0.00946 0.00246 240 18 H 1S 0.00023 -0.00506 0.00490 0.00023 241 2S -0.00040 -0.00454 0.00831 -0.00062 242 19 H 1S -0.00023 -0.00506 0.00490 0.00023 243 2S 0.00040 -0.00454 0.00831 -0.00062 244 20 H 1S -0.00004 -0.00220 0.00253 -0.00003 245 2S 0.00014 -0.00194 0.00073 0.00044 246 21 H 1S 0.00004 -0.00220 0.00253 -0.00003 247 2S -0.00014 -0.00195 0.00073 0.00044 248 22 H 1S 0.00000 0.00041 0.00027 -0.00028 249 2S 0.00000 0.00474 -0.00278 -0.00092 250 23 H 1S 0.00001 -0.01980 -0.02414 0.03209 251 2S 0.00004 -0.16240 -0.05066 0.24027 252 24 H 1S 0.00000 -0.00773 -0.01721 0.03252 253 2S 0.00003 0.10148 -0.04899 0.25345 254 25 H 1S 0.00000 -0.00352 0.00932 -0.00457 255 2S -0.00002 -0.02264 0.13079 -0.05029 256 26 H 1S 0.00000 -0.00748 -0.02421 0.00903 257 2S 0.00002 -0.03164 -0.10044 0.07249 258 27 H 1S -0.00001 0.00415 0.00743 -0.00410 259 2S -0.00003 0.07832 0.12992 -0.04510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.910845 0.358803 0.198667 -0.039647 0.004637 -0.033812 2 C 0.358803 4.845728 -0.034177 0.260840 -0.047632 0.005388 3 O 0.198667 -0.034177 8.141064 0.000906 -0.000046 0.258925 4 O -0.039647 0.260840 0.000906 8.154882 0.275591 -0.000019 5 C 0.004637 -0.047632 -0.000046 0.275591 4.849139 0.000002 6 C -0.033812 0.005388 0.258925 -0.000019 0.000002 5.009311 7 S -0.006874 0.002233 -0.061280 0.000020 0.000001 0.390057 8 S 0.003749 -0.000177 -0.055773 0.000003 0.000000 0.302858 9 Hg -0.000211 -0.000120 0.003706 -0.000001 0.000000 -0.001841 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.369068 -0.035011 -0.029979 0.004471 -0.000050 -0.004068 17 H 0.369070 -0.035013 -0.029978 0.004471 -0.000050 -0.004069 18 H -0.036065 0.355368 0.003706 -0.040774 -0.005257 -0.000059 19 H -0.036067 0.355368 0.003706 -0.040776 -0.005253 -0.000059 20 H -0.000019 -0.007644 0.000003 -0.039734 0.365075 0.000000 21 H -0.000019 -0.007640 0.000003 -0.039738 0.365079 0.000000 22 H -0.000222 0.005516 0.000000 -0.032038 0.385574 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.006874 0.003749 -0.000211 0.000000 0.000000 0.000000 2 C 0.002233 -0.000177 -0.000120 0.000000 0.000000 0.000000 3 O -0.061280 -0.055773 0.003706 0.000000 0.000000 0.000000 4 O 0.000020 0.000003 -0.000001 0.000000 0.000000 0.000000 5 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.390057 0.302858 -0.001841 -0.000002 0.000002 0.000001 7 S 15.920270 -0.117115 0.054586 -0.000886 -0.000288 0.000009 8 S -0.117115 15.702474 0.230371 0.000131 -0.004852 0.000107 9 Hg 0.054586 0.230371 19.127331 -0.030882 0.341345 -0.029492 10 C -0.000886 0.000131 -0.030882 4.910592 0.526350 -0.037471 11 C -0.000288 -0.004852 0.341345 0.526350 4.840085 0.530399 12 C 0.000009 0.000107 -0.029492 -0.037471 0.530399 4.911653 13 C -0.000004 -0.000001 0.005385 -0.043033 -0.026996 0.530337 14 C 0.000001 0.000000 0.000088 -0.030674 -0.037584 -0.030635 15 C -0.000003 -0.000002 0.004459 0.534958 -0.029213 -0.042356 16 H 0.005525 0.000085 0.000228 0.000000 0.000000 0.000000 17 H 0.005524 0.000085 0.000228 0.000000 0.000000 0.000000 18 H -0.000024 0.000019 0.000017 0.000000 0.000000 0.000000 19 H -0.000024 0.000019 0.000017 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.002154 0.000024 -0.006720 0.362207 -0.044255 0.005041 24 H 0.000005 0.000044 -0.008173 0.005186 -0.046100 0.363247 25 H 0.000000 0.000000 -0.000563 0.000651 0.004625 -0.040223 26 H 0.000000 0.000000 0.000073 0.004674 0.000444 0.004680 27 H 0.000000 0.000000 -0.000485 -0.040253 0.004562 0.000668 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.369068 0.369070 -0.036065 2 C 0.000000 0.000000 0.000000 -0.035011 -0.035013 0.355368 3 O 0.000000 0.000000 0.000000 -0.029979 -0.029978 0.003706 4 O 0.000000 0.000000 0.000000 0.004471 0.004471 -0.040774 5 C 0.000000 0.000000 0.000000 -0.000050 -0.000050 -0.005257 6 C 0.000000 0.000000 0.000000 -0.004068 -0.004069 -0.000059 7 S -0.000004 0.000001 -0.000003 0.005525 0.005524 -0.000024 8 S -0.000001 0.000000 -0.000002 0.000085 0.000085 0.000019 9 Hg 0.005385 0.000088 0.004459 0.000228 0.000228 0.000017 10 C -0.043033 -0.030674 0.534958 0.000000 0.000000 0.000000 11 C -0.026996 -0.037584 -0.029213 0.000000 0.000000 0.000000 12 C 0.530337 -0.030635 -0.042356 0.000000 0.000000 0.000000 13 C 4.859791 0.552759 -0.026482 0.000000 0.000000 0.000000 14 C 0.552759 4.834896 0.553151 0.000000 0.000000 0.000000 15 C -0.026482 0.553151 4.853261 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.545781 -0.041325 -0.007927 17 H 0.000000 0.000000 0.000000 -0.041325 0.545789 0.005843 18 H 0.000000 0.000000 0.000000 -0.007927 0.005843 0.635848 19 H 0.000000 0.000000 0.000000 0.005843 -0.007927 -0.058118 20 H 0.000000 0.000000 0.000000 -0.000046 0.000035 0.013021 21 H 0.000000 0.000000 0.000000 0.000035 -0.000046 -0.002631 22 H 0.000000 0.000000 0.000000 0.000005 0.000005 -0.000130 23 H 0.000434 0.004275 -0.044172 0.000000 0.000000 0.000000 24 H -0.046705 0.004427 0.000469 0.000000 0.000000 0.000000 25 H 0.357478 -0.043206 0.004589 0.000000 0.000000 0.000000 26 H -0.042980 0.360971 -0.042876 0.000000 0.000000 0.000000 27 H 0.004585 -0.043173 0.357960 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.036067 -0.000019 -0.000019 -0.000222 0.000000 0.000000 2 C 0.355368 -0.007644 -0.007640 0.005516 0.000000 0.000000 3 O 0.003706 0.000003 0.000003 0.000000 0.000000 0.000000 4 O -0.040776 -0.039734 -0.039738 -0.032038 0.000000 0.000000 5 C -0.005253 0.365075 0.365079 0.385574 0.000000 0.000000 6 C -0.000059 0.000000 0.000000 0.000000 0.000005 0.000000 7 S -0.000024 0.000000 0.000000 0.000000 0.002154 0.000005 8 S 0.000019 0.000000 0.000000 0.000000 0.000024 0.000044 9 Hg 0.000017 0.000000 0.000000 0.000000 -0.006720 -0.008173 10 C 0.000000 0.000000 0.000000 0.000000 0.362207 0.005186 11 C 0.000000 0.000000 0.000000 0.000000 -0.044255 -0.046100 12 C 0.000000 0.000000 0.000000 0.000000 0.005041 0.363247 13 C 0.000000 0.000000 0.000000 0.000000 0.000434 -0.046705 14 C 0.000000 0.000000 0.000000 0.000000 0.004275 0.004427 15 C 0.000000 0.000000 0.000000 0.000000 -0.044172 0.000469 16 H 0.005843 -0.000046 0.000035 0.000005 0.000000 0.000000 17 H -0.007927 0.000035 -0.000046 0.000005 0.000000 0.000000 18 H -0.058118 0.013021 -0.002631 -0.000130 0.000000 0.000000 19 H 0.635854 -0.002633 0.013017 -0.000131 0.000000 0.000000 20 H -0.002633 0.620859 -0.050420 -0.033106 0.000000 0.000000 21 H 0.013017 -0.050420 0.620859 -0.033111 0.000000 0.000000 22 H -0.000131 -0.033106 -0.033111 0.544967 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.575540 -0.000134 24 H 0.000000 0.000000 0.000000 0.000000 -0.000134 0.596097 25 H 0.000000 0.000000 0.000000 0.000000 0.000017 -0.005346 26 H 0.000000 0.000000 0.000000 0.000000 -0.000174 -0.000179 27 H 0.000000 0.000000 0.000000 0.000000 -0.005119 0.000017 25 26 27 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 S 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 9 Hg -0.000563 0.000073 -0.000485 10 C 0.000651 0.004674 -0.040253 11 C 0.004625 0.000444 0.004562 12 C -0.040223 0.004680 0.000668 13 C 0.357478 -0.042980 0.004585 14 C -0.043206 0.360971 -0.043173 15 C 0.004589 -0.042876 0.357960 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000017 -0.000174 -0.005119 24 H -0.005346 -0.000179 0.000017 25 H 0.596383 -0.005824 -0.000171 26 H -0.005824 0.594762 -0.005820 27 H -0.000171 -0.005820 0.594031 Mulliken atomic charges: 1 1 C -0.061902 2 C -0.021830 3 O -0.399452 4 O -0.468456 5 C -0.186812 6 C 0.077381 7 S -0.193889 8 S -0.062048 9 Hg 0.310653 10 C -0.161548 11 C -0.058525 12 C -0.165966 13 C -0.124569 14 C -0.125296 15 C -0.123744 16 H 0.187365 17 H 0.187357 18 H 0.137165 19 H 0.137163 20 H 0.134609 21 H 0.134613 22 H 0.162671 23 H 0.150877 24 H 0.137145 25 H 0.131590 26 H 0.132250 27 H 0.133198 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.312820 2 C 0.252498 3 O -0.399452 4 O -0.468456 5 C 0.245082 6 C 0.077381 7 S -0.193889 8 S -0.062048 9 Hg 0.310653 10 C -0.010671 11 C -0.058525 12 C -0.028821 13 C 0.007021 14 C 0.006954 15 C 0.009454 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 9234.2261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3944 Y= -0.5763 Z= 0.0002 Tot= 0.6983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.0541 YY= -121.2408 ZZ= -123.0208 XY= 2.7314 XZ= -0.0009 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.7178 YY= -10.4689 ZZ= -12.2489 XY= 2.7314 XZ= -0.0009 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.7039 YYY= -59.1147 ZZZ= 0.0014 XYY= 70.4463 XXY= -32.6787 XXZ= 0.0069 XZZ= 15.7930 YZZ= -25.9293 YYZ= 0.0041 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8895.6447 YYYY= -1015.8005 ZZZZ= -156.1221 XXXY= 14.6874 XXXZ= -0.0703 YYYX= -68.9598 YYYZ= 0.0153 ZZZX= 0.0053 ZZZY= -0.0017 XXYY= -1999.2017 XXZZ= -1948.9678 YYZZ= -212.7585 XXYZ= 0.0450 YYXZ= 0.0138 ZZXY= -50.3394 N-N= 1.258661138513D+03 E-N=-5.984564639986D+03 KE= 1.378892705236D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.86070 121.11708 2 (A)--O -88.83493 121.11724 3 (A)--O -19.21537 29.11879 4 (A)--O -19.15485 29.12036 5 (A)--O -10.32563 15.96193 6 (A)--O -10.24760 15.95887 7 (A)--O -10.23843 15.95883 8 (A)--O -10.22789 15.95913 9 (A)--O -10.20332 15.95952 10 (A)--O -10.19098 15.95784 11 (A)--O -10.18950 15.95787 12 (A)--O -10.18863 15.95875 13 (A)--O -10.18794 15.95647 14 (A)--O -10.18746 15.95655 15 (A)--O -7.93799 18.63489 16 (A)--O -7.91226 18.63582 17 (A)--O -5.90170 17.49398 18 (A)--O -5.89681 17.50977 19 (A)--O -5.89403 17.52013 20 (A)--O -5.87636 17.49252 21 (A)--O -5.87121 17.51741 22 (A)--O -5.86792 17.51189 23 (A)--O -4.55717 1.99011 24 (A)--O -2.64999 2.64665 25 (A)--O -2.64213 2.64460 26 (A)--O -2.64134 2.64534 27 (A)--O -1.10779 2.54639 28 (A)--O -1.04467 2.47543 29 (A)--O -0.85209 1.47878 30 (A)--O -0.82047 1.86032 31 (A)--O -0.76425 1.85666 32 (A)--O -0.74662 1.58662 33 (A)--O -0.74266 1.61340 34 (A)--O -0.71314 2.17505 35 (A)--O -0.68853 1.86507 36 (A)--O -0.62881 1.65540 37 (A)--O -0.60536 1.45113 38 (A)--O -0.59894 1.51707 39 (A)--O -0.57805 1.80521 40 (A)--O -0.52583 1.33010 41 (A)--O -0.51456 1.14321 42 (A)--O -0.49947 1.76730 43 (A)--O -0.48570 1.81939 44 (A)--O -0.48384 2.22058 45 (A)--O -0.47824 1.86754 46 (A)--O -0.47737 2.62228 47 (A)--O -0.46561 1.46830 48 (A)--O -0.46287 2.72291 49 (A)--O -0.46202 2.74029 50 (A)--O -0.45079 2.00713 51 (A)--O -0.44804 1.41214 52 (A)--O -0.44043 1.70111 53 (A)--O -0.42886 1.95268 54 (A)--O -0.42257 1.26058 55 (A)--O -0.41292 1.28807 56 (A)--O -0.39014 1.38249 57 (A)--O -0.37528 1.59854 58 (A)--O -0.36766 1.19778 59 (A)--O -0.36430 1.04414 60 (A)--O -0.34634 1.40941 61 (A)--O -0.34370 1.91503 62 (A)--O -0.33483 1.67891 63 (A)--O -0.33073 2.01574 64 (A)--O -0.28531 1.89874 65 (A)--O -0.27358 1.61705 66 (A)--O -0.26641 2.11250 67 (A)--O -0.25346 1.18923 68 (A)--O -0.25285 1.12593 69 (A)--O -0.23899 1.82247 70 (A)--O -0.22809 1.92592 71 (A)--V -0.05515 1.52568 72 (A)--V -0.03270 1.74411 73 (A)--V -0.02187 1.23410 74 (A)--V -0.01133 0.88293 75 (A)--V -0.00369 1.35276 76 (A)--V 0.02011 1.03880 77 (A)--V 0.05595 1.71342 78 (A)--V 0.07009 1.36055 79 (A)--V 0.08081 0.86975 80 (A)--V 0.10311 1.32778 81 (A)--V 0.11191 1.30532 82 (A)--V 0.11518 1.08867 83 (A)--V 0.12203 1.03988 84 (A)--V 0.13289 1.01124 85 (A)--V 0.13657 0.99587 86 (A)--V 0.14219 1.09790 87 (A)--V 0.15065 0.98362 88 (A)--V 0.15136 1.49990 89 (A)--V 0.16111 1.47223 90 (A)--V 0.16761 1.15570 91 (A)--V 0.17236 1.02689 92 (A)--V 0.17375 1.44484 93 (A)--V 0.18449 1.16966 94 (A)--V 0.19646 1.62046 95 (A)--V 0.19949 1.15147 96 (A)--V 0.21129 1.49559 97 (A)--V 0.21913 0.98416 98 (A)--V 0.22101 1.31224 99 (A)--V 0.22570 1.79681 100 (A)--V 0.26255 1.79757 101 (A)--V 0.28013 1.95195 102 (A)--V 0.30423 1.51079 103 (A)--V 0.31560 1.55136 104 (A)--V 0.32174 1.76086 105 (A)--V 0.34170 1.76909 106 (A)--V 0.34218 1.38033 107 (A)--V 0.35461 2.17436 108 (A)--V 0.35814 1.99134 109 (A)--V 0.37956 1.78478 110 (A)--V 0.39084 2.14717 111 (A)--V 0.41843 1.72140 112 (A)--V 0.42044 1.99055 113 (A)--V 0.44009 2.00742 114 (A)--V 0.44837 2.43451 115 (A)--V 0.46651 2.24213 116 (A)--V 0.49269 1.92273 117 (A)--V 0.50982 2.17074 118 (A)--V 0.52293 2.21951 119 (A)--V 0.53540 2.00194 120 (A)--V 0.53877 2.23647 121 (A)--V 0.54072 1.92218 122 (A)--V 0.54701 2.10891 123 (A)--V 0.55841 2.42515 124 (A)--V 0.56146 2.14186 125 (A)--V 0.56339 2.83070 126 (A)--V 0.56342 1.77165 127 (A)--V 0.56815 2.20507 128 (A)--V 0.58023 2.36568 129 (A)--V 0.58032 1.95297 130 (A)--V 0.60053 2.03549 131 (A)--V 0.60914 2.40017 132 (A)--V 0.61636 2.19065 133 (A)--V 0.61887 2.00313 134 (A)--V 0.63074 2.28634 135 (A)--V 0.63280 2.10477 136 (A)--V 0.65658 2.05298 137 (A)--V 0.67203 2.18674 138 (A)--V 0.70011 2.20662 139 (A)--V 0.71155 2.22232 140 (A)--V 0.71227 2.29154 141 (A)--V 0.72769 2.46202 142 (A)--V 0.74651 2.49845 143 (A)--V 0.75773 2.42309 144 (A)--V 0.77171 2.25834 145 (A)--V 0.80514 2.37726 146 (A)--V 0.81505 2.20617 147 (A)--V 0.81700 2.57927 148 (A)--V 0.83383 2.61692 149 (A)--V 0.83843 2.90959 150 (A)--V 0.84211 2.70227 151 (A)--V 0.85511 2.47444 152 (A)--V 0.85926 2.68875 153 (A)--V 0.86167 2.53027 154 (A)--V 0.86952 2.50453 155 (A)--V 0.88553 2.38259 156 (A)--V 0.88721 2.49548 157 (A)--V 0.89029 2.64870 158 (A)--V 0.90239 2.55818 159 (A)--V 0.91904 2.38723 160 (A)--V 0.92156 2.56733 161 (A)--V 0.92544 2.69078 162 (A)--V 0.93705 2.64875 163 (A)--V 0.94842 2.57575 164 (A)--V 0.95370 2.64662 165 (A)--V 0.95604 2.57444 166 (A)--V 0.97346 2.46710 167 (A)--V 0.97929 2.60801 168 (A)--V 1.00146 2.71369 169 (A)--V 1.01126 2.51530 170 (A)--V 1.03250 2.57289 171 (A)--V 1.04856 2.87116 172 (A)--V 1.08650 2.74984 173 (A)--V 1.08698 3.23126 174 (A)--V 1.10462 2.27907 175 (A)--V 1.11844 2.77398 176 (A)--V 1.12947 2.36247 177 (A)--V 1.14861 3.05818 178 (A)--V 1.16900 2.37443 179 (A)--V 1.18315 2.40046 180 (A)--V 1.22934 2.83035 181 (A)--V 1.25438 2.75426 182 (A)--V 1.25512 2.40028 183 (A)--V 1.26380 2.72675 184 (A)--V 1.32238 2.71625 185 (A)--V 1.37247 2.53583 186 (A)--V 1.38452 2.89914 187 (A)--V 1.41345 2.56933 188 (A)--V 1.41885 2.84167 189 (A)--V 1.44357 2.56488 190 (A)--V 1.44691 2.63245 191 (A)--V 1.47375 2.65162 192 (A)--V 1.47943 2.66431 193 (A)--V 1.48558 2.66812 194 (A)--V 1.49410 2.65744 195 (A)--V 1.50714 2.94757 196 (A)--V 1.50866 2.69175 197 (A)--V 1.54864 2.69637 198 (A)--V 1.66401 3.20676 199 (A)--V 1.67674 3.34606 200 (A)--V 1.68147 3.82190 201 (A)--V 1.72788 3.47087 202 (A)--V 1.73016 3.82611 203 (A)--V 1.74826 3.58364 204 (A)--V 1.76063 3.04483 205 (A)--V 1.77411 3.07537 206 (A)--V 1.80678 3.27744 207 (A)--V 1.82378 3.09291 208 (A)--V 1.83340 3.39323 209 (A)--V 1.87224 3.34250 210 (A)--V 1.88912 3.62303 211 (A)--V 1.90007 3.16788 212 (A)--V 1.91402 3.45000 213 (A)--V 1.93268 3.46177 214 (A)--V 1.97204 3.65810 215 (A)--V 1.98600 3.64707 216 (A)--V 2.00895 3.70389 217 (A)--V 2.02630 3.63833 218 (A)--V 2.03487 3.34364 219 (A)--V 2.07880 4.01586 220 (A)--V 2.09048 3.77904 221 (A)--V 2.09396 3.85711 222 (A)--V 2.11681 4.01872 223 (A)--V 2.13185 3.50054 224 (A)--V 2.13912 3.75011 225 (A)--V 2.14087 3.33143 226 (A)--V 2.15382 3.36226 227 (A)--V 2.15851 3.75007 228 (A)--V 2.16876 3.65003 229 (A)--V 2.19663 3.49879 230 (A)--V 2.22244 3.75921 231 (A)--V 2.24379 4.12830 232 (A)--V 2.27112 3.56658 233 (A)--V 2.29565 3.55053 234 (A)--V 2.30330 3.55568 235 (A)--V 2.31531 3.56587 236 (A)--V 2.31780 3.54189 237 (A)--V 2.39044 3.92793 238 (A)--V 2.48652 3.83740 239 (A)--V 2.50716 3.83709 240 (A)--V 2.53441 4.02522 241 (A)--V 2.57518 4.05375 242 (A)--V 2.59755 4.26341 243 (A)--V 2.63440 4.37708 244 (A)--V 2.64482 3.92092 245 (A)--V 2.66935 4.43704 246 (A)--V 2.70175 4.48555 247 (A)--V 2.72982 4.58988 248 (A)--V 2.74081 4.41072 249 (A)--V 2.75428 4.56633 250 (A)--V 2.77579 4.21147 251 (A)--V 2.86096 4.71574 252 (A)--V 2.98239 4.73537 253 (A)--V 2.99705 4.77710 254 (A)--V 3.02566 4.92625 255 (A)--V 3.37181 5.10980 256 (A)--V 6.28217 8.30944 257 (A)--V 6.41636 8.42420 258 (A)--V 6.87338 8.81286 259 (A)--V 34.73856 8.74890 Total kinetic energy from orbitals= 1.378892705236D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Feb 11 22:07:11 2008, MaxMem= 222822400 cpu: 1.0 (Enter D:\g03w\l9999.exe) Test job not archived. 1|1|UNPC-UNK|FOpt|RB3LYP|Gen|C10H12Hg1O2S2|PCUSER|11-Feb-2008|0||#p B3 LYP/GEN PSEUDO=READ opt GFinput GFprint iop(6/7= 3) scf=(save)||Optimi sed||0,1|C,4.2634396492,0.7629092102,0.0001937529|C,5.6392353986,0.113 0211202,0.0001280123|O,3.3125536006,-0.3225966555,0.0001852478|O,6.578 689951,1.1639496878,0.0001493299|C,7.9144471903,0.7047875555,0.0001443 979|C,2.0073406019,-0.0703585153,0.0002144957|S,1.3435312351,1.4720575 319,-0.0000267451|S,1.1000791407,-1.5735578208,0.0005381708|Hg,-1.0849 957436,-0.4210401902,0.000302736|C,-3.1500712554,1.831454259,-0.000260 3334|C,-3.0169258075,0.4352383255,0.0001166347|C,-4.1705804252,-0.3627 565635,0.0004097506|C,-5.4369375284,0.2287967219,0.0002921116|C,-5.562 4306304,1.6191938164,-0.0001510812|C,-4.4183390314,2.4190443725,-0.000 4473687|H,4.1129996261,1.3830730104,-0.8877618988|H,4.1130538582,1.383 0148862,0.8882008876|H,5.7531011349,-0.5283968914,-0.8892963041|H,5.75 31562804,-0.5284758009,0.8894875883|H,8.1356135441,0.0992299747,-0.893 1852381|H,8.1357452197,0.0995965352,0.8936896655|H,8.5573018126,1.5884 543213,-0.0000826741|H,-2.2699174445,2.4688827251,-0.0005951966|H,-4.0 949409849,-1.4466992683,0.000843826|H,-6.3242552381,-0.3993816194,0.00 05761731|H,-6.5479875426,2.0773433445,-0.0002735876|H,-4.5093406113,3. 5023359269,-0.0010383529||Version=IA32W-G03RevD.01|State=1-A|HF=-1488. 8725461|RMSD=7.163e-009|RMSF=5.667e-006|Thermal=0.|Dipole=0.1532865,-0 .2279937,-0.0000434|PG=C01 [X(C10H12Hg1O2S2)]||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 4 hours 6 minutes 43.0 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 11 22:07:13 2008.