Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2008 Entering Link 1 = D:\g03w\l1.exe PID= 3608. 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 18-Jan-2008 ****************************************** ---------------------------------------------------------------------- #p B3LYP/GEN PSEUDO=READ td(direct nstates=10)GFinput GFprint iop(6/7 = 3) ---------------------------------------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=110,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=1/1; 9/41=10,42=1/14; 6/7=3,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Fri Jan 18 20:19:41 2008, MaxMem= 0 cpu: 0.0 (Enter D:\g03w\l101.exe) -- UV -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.73121 -2.69933 -3.94313 H 4.93812 -3.22545 -3.40359 C 3.06941 -2.50711 -3.07647 C 4.37226 -2.84447 -2.74244 H 1.37795 -1.58783 -2.3538 C 2.2514 -1.87574 -2.11593 C 4.88213 -2.63066 -1.42271 H 5.7644 -2.86649 -1.1614 H -5.03687 -1.57044 -1.09459 H -7.22291 -2.33464 -0.72494 H 2.66089 1.02545 -1.03357 C -5.64796 -1.01985 -0.61915 C -6.9409 -1.48092 -0.41804 C 2.71683 -1.67425 -0.82894 H 1.40555 1.99368 -0.81916 C 3.95183 -2.03773 -0.54898 S -1.03927 1.66958 -0.57438 Hg -3.25851 0.79205 -0.37395 C -5.2292 0.16089 -0.17402 C 1.94038 1.27287 -0.40143 H -8.69344 -0.90426 0.36989 C -7.79123 -0.6318 0.25066 C -0.31279 0.12348 -0.32875 S -1.21802 -1.27052 -0.22998 N 1.07747 0.1046 -0.17775 C -6.13024 0.91283 0.5186 H 4.24678 -1.88242 0.34059 C -7.4249 0.54392 0.73822 C 1.79216 -1.10445 0.2414 H 4.40547 1.11703 0.42856 H 1.12973 -1.79603 0.49201 H -5.83858 1.7459 0.87016 H -8.03045 1.09965 1.21468 C 2.56344 1.7976 0.87767 C 3.9004 1.58 1.08664 H 2.32777 -0.89528 1.04737 H 0.91105 2.61846 1.72691 C 1.83986 2.47119 1.86188 C 4.54728 2.03497 2.272 H 5.47499 1.9092 2.43338 C 2.40587 2.91727 2.98843 C 3.68232 2.69627 3.19744 H 1.88925 3.38935 3.63089 H 4.05604 2.99562 4.0179 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= 1 1 12 12 1 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 1 0 0 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= 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 12 12 12 1 12 32 202 12 12 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 31.9720718 201.9706000 12.0000000 12.0000000 NucSpn= 1 0 0 0 1 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= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 12 32 14 12 1 12 12 1 AtmWgt= 1.0078250 12.0000000 12.0000000 31.9720718 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 1 0 0 0 2 0 1 0 0 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 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 1 12 12 1 1 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 0 0 1 1 0 0 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= 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 Atom 41 42 43 44 IAtWgt= 12 12 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri Jan 18 20:19:42 2008, MaxMem= 6291456 cpu: 0.0 (Enter D:\g03w\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.731210 -2.699330 -3.943130 2 1 0 4.938120 -3.225450 -3.403590 3 6 0 3.069410 -2.507110 -3.076470 4 6 0 4.372260 -2.844470 -2.742440 5 1 0 1.377950 -1.587830 -2.353800 6 6 0 2.251400 -1.875740 -2.115930 7 6 0 4.882130 -2.630660 -1.422710 8 1 0 5.764400 -2.866490 -1.161400 9 1 0 -5.036870 -1.570440 -1.094590 10 1 0 -7.222910 -2.334640 -0.724940 11 1 0 2.660890 1.025450 -1.033570 12 6 0 -5.647960 -1.019850 -0.619150 13 6 0 -6.940900 -1.480920 -0.418040 14 6 0 2.716830 -1.674250 -0.828940 15 1 0 1.405550 1.993680 -0.819160 16 6 0 3.951830 -2.037730 -0.548980 17 16 0 -1.039270 1.669580 -0.574380 18 80 0 -3.258510 0.792050 -0.373950 19 6 0 -5.229200 0.160890 -0.174020 20 6 0 1.940380 1.272870 -0.401430 21 1 0 -8.693440 -0.904260 0.369890 22 6 0 -7.791230 -0.631800 0.250660 23 6 0 -0.312790 0.123480 -0.328750 24 16 0 -1.218020 -1.270520 -0.229980 25 7 0 1.077470 0.104600 -0.177750 26 6 0 -6.130240 0.912830 0.518600 27 1 0 4.246780 -1.882420 0.340590 28 6 0 -7.424900 0.543920 0.738220 29 6 0 1.792160 -1.104450 0.241400 30 1 0 4.405470 1.117030 0.428560 31 1 0 1.129730 -1.796030 0.492010 32 1 0 -5.838580 1.745900 0.870160 33 1 0 -8.030450 1.099650 1.214680 34 6 0 2.563440 1.797600 0.877670 35 6 0 3.900400 1.580000 1.086640 36 1 0 2.327770 -0.895280 1.047370 37 1 0 0.911050 2.618460 1.726910 38 6 0 1.839860 2.471190 1.861880 39 6 0 4.547280 2.034970 2.272000 40 1 0 5.474990 1.909200 2.433380 41 6 0 2.405870 2.917270 2.988430 42 6 0 3.682320 2.696270 3.197440 43 1 0 1.889250 3.389350 3.630890 44 1 0 4.056040 2.995620 4.017900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.332029 0.000000 3 C 0.949962 2.028570 0.000000 4 C 2.038570 0.949980 1.386653 0.000000 5 H 2.364892 4.056928 2.056299 3.270486 0.000000 6 C 2.060868 3.270818 1.410817 2.414332 0.949942 7 C 3.314165 2.069008 2.456856 1.430863 3.772758 8 H 4.119005 2.416404 3.325600 2.106710 4.722048 9 H 8.350547 10.371642 8.397439 9.636923 6.537265 10 H 10.467772 12.484365 10.558944 11.780416 8.785539 11 H 4.726994 5.373353 4.101135 4.563475 3.196588 12 C 9.169514 11.166148 9.178393 10.403961 7.259134 13 C 10.366315 12.372066 10.408008 11.629690 8.541772 14 C 3.278593 3.737536 2.422676 2.787713 2.031075 15 H 5.791451 6.811582 5.302923 5.992334 3.896549 16 C 3.667135 3.245342 2.717938 2.374628 3.175633 17 S 6.682243 8.227693 6.370749 7.373045 4.429448 18 Hg 7.797790 9.617888 7.630901 8.778535 5.574979 19 C 9.260409 11.192489 9.187457 10.383497 7.173834 20 C 5.380281 6.183388 4.766424 5.324177 3.508800 21 H 12.342895 14.333405 12.361681 13.570686 10.455556 22 C 11.514526 13.495070 11.512605 12.720261 9.579722 23 C 5.504356 6.945648 5.090113 6.048497 3.144521 24 S 5.605836 7.196639 5.292799 6.327796 3.369029 25 N 4.977446 6.033233 4.380803 5.111780 2.773049 26 C 10.558410 12.450604 10.452468 11.621282 8.418842 27 H 4.616769 4.037396 3.667797 3.232083 3.946734 28 C 11.643894 13.572288 11.575456 12.758102 9.570534 29 C 4.575560 5.261336 3.821922 4.311367 2.672132 30 H 6.039820 5.816031 5.215811 5.074429 4.921755 31 H 4.801162 5.632298 4.123353 4.698393 2.864192 32 H 10.787452 12.614140 10.630911 11.763657 8.578227 33 H 12.523920 14.429786 12.435014 13.603018 10.415113 34 C 6.594743 7.014223 5.867006 6.158396 4.827931 35 C 6.706583 6.658181 5.892919 5.870302 5.313617 36 H 5.321884 5.661684 4.489330 4.726726 3.598575 37 H 7.983810 8.757317 7.348636 7.861213 5.879036 38 C 7.824763 8.353209 7.119169 7.474560 5.870346 39 C 8.021194 7.748361 7.170824 6.998870 6.675879 40 H 8.332272 7.792501 7.459830 7.113544 7.206389 41 C 8.927405 9.219719 8.163773 8.361053 7.063425 42 C 9.000269 8.956417 8.173908 8.152177 7.381050 43 H 9.754317 10.125961 9.008313 9.254468 7.800658 44 H 9.877532 9.724109 9.032362 8.939175 8.293295 6 7 8 9 10 6 C 0.000000 7 C 2.823331 0.000000 8 H 3.772782 0.949894 0.000000 9 H 7.365814 9.980896 10.878954 0.000000 10 H 9.586866 12.128747 13.005521 2.345083 0.000000 11 H 3.123474 4.295635 4.979489 8.123908 10.443896 12 C 8.085344 10.682847 11.573507 0.950065 2.054345 13 C 9.356126 11.921212 12.802228 2.022638 0.950029 14 C 1.383317 2.440452 3.289323 7.758944 9.962197 15 H 4.167672 5.816821 6.537427 7.367740 9.653681 16 C 2.317981 1.407277 2.085021 9.017360 11.180068 17 S 5.076828 7.367137 8.198198 5.171958 7.368436 18 Hg 6.364802 8.892967 9.768209 3.043558 5.061210 19 C 7.992387 10.563663 11.445488 1.970265 3.241306 20 C 3.598609 4.993441 5.686386 7.566168 9.853155 21 H 11.265549 13.801810 14.670526 3.994872 2.325317 22 C 10.392428 12.938689 13.810969 3.205814 2.043146 23 C 3.710251 5.980738 6.823889 5.076693 7.345004 24 S 3.994994 6.362736 7.222801 3.926973 6.118500 25 N 3.009385 4.848403 5.635801 6.405584 8.668657 26 C 9.217850 11.730188 12.593178 3.156655 3.645049 27 H 3.164819 2.018108 2.351072 9.399108 11.527951 28 C 10.374570 12.892268 13.754893 3.678641 3.235389 29 C 2.522458 3.827074 4.566325 6.974071 9.149791 30 H 4.480080 4.207088 4.499233 9.934801 12.184573 31 H 2.840044 4.294562 5.035853 6.371432 8.457994 32 H 9.353116 11.804455 12.650317 3.937143 4.594727 33 H 11.209922 13.696925 14.549017 4.628567 4.025990 34 C 4.748941 5.502505 6.013126 8.543899 10.743203 35 C 4.991773 4.999029 5.319723 9.724085 11.930392 36 H 3.312643 3.954440 4.535941 7.699465 9.819793 37 H 6.063150 7.296769 7.872866 7.802916 9.833925 38 C 5.906618 6.787696 7.282380 8.506756 10.579293 39 C 6.310202 5.960798 6.106875 10.779093 12.907847 40 H 6.738956 5.985920 5.984431 11.621259 13.755793 41 C 7.003663 7.507966 7.871003 9.602342 11.579511 42 C 7.154209 7.152728 7.367418 10.613699 12.634048 43 H 7.802453 8.410513 8.781706 9.741705 11.608995 44 H 8.038081 7.870050 8.006746 11.387163 13.346195 11 12 13 14 15 11 H 0.000000 12 C 8.566912 0.000000 13 C 9.942592 1.387344 0.000000 14 C 2.708022 8.392971 9.668400 0.000000 15 H 1.599787 7.672898 9.049694 3.895287 0.000000 16 C 3.359230 9.653858 10.907738 1.317467 4.775857 17 S 3.783774 5.336203 6.691736 5.035304 2.478327 18 Hg 5.960610 3.008750 4.327624 6.480304 4.836898 19 C 7.983722 1.329529 2.384324 8.181446 6.913410 20 C 0.989925 7.930124 9.298428 3.077524 0.990004 21 H 11.602340 3.204139 2.006182 11.498884 10.573623 22 C 10.660325 2.345370 1.375218 10.614686 9.623847 23 C 3.186392 5.464025 6.820111 3.558177 2.586666 24 S 4.578556 4.454061 5.729833 4.000599 4.229096 25 N 2.021784 6.833054 8.177155 2.505166 2.021798 26 C 8.927815 2.293975 2.695274 9.315551 7.729552 27 H 3.585955 9.978527 11.220557 1.936978 4.943861 28 C 10.251550 2.728616 2.381422 10.499093 9.083176 29 C 2.629965 7.490200 8.766010 1.524898 3.297372 30 H 2.278107 10.331283 11.670741 3.496292 3.365240 31 H 3.554236 6.911889 8.127887 2.068484 4.019595 32 H 8.739807 3.147023 3.645125 9.369067 7.442622 33 H 10.925424 3.678515 3.242258 11.286050 9.694013 34 C 2.063626 8.809403 10.137063 3.871665 2.063586 35 C 2.517777 10.041918 11.365170 3.957326 3.166620 36 H 2.851400 8.148931 9.402055 2.068502 3.560971 37 H 3.635914 7.858875 9.113663 5.312304 2.667837 38 C 3.338845 8.626142 9.895401 5.019389 2.757647 39 C 3.937562 11.028762 12.311624 5.169593 4.407657 40 H 4.551913 11.900306 13.182482 5.575957 5.210230 41 C 4.452022 9.663319 10.877050 5.979219 4.043686 42 C 4.662232 10.743837 11.973864 6.020411 4.670160 43 H 5.285891 9.711510 10.866688 6.798163 4.688796 44 H 5.598693 11.480150 12.674765 6.862436 5.605901 16 17 18 19 20 16 C 0.000000 17 S 6.217385 0.000000 18 Hg 7.747728 2.394840 0.000000 19 C 9.448060 4.471236 2.078931 0.000000 20 C 3.876567 3.010914 5.221149 7.258863 0.000000 21 H 12.729176 8.130352 5.741884 3.664879 10.881772 22 C 11.853924 7.180947 4.791976 2.715273 9.937667 23 C 4.786054 1.725843 3.020976 4.918986 2.530446 24 S 5.236193 2.965595 2.904913 4.259299 4.058783 25 N 3.604072 2.662154 4.394520 6.306922 1.469524 26 C 10.559056 5.261678 3.009662 1.362721 8.130867 27 H 0.949974 6.433988 7.999546 9.707427 3.978182 28 C 11.736771 6.615610 4.319409 2.408317 9.462486 29 C 2.481912 4.046941 5.429976 7.146548 2.467154 30 H 3.333749 5.563847 7.712731 9.700731 2.605732 31 H 3.017669 4.225187 5.167659 6.686488 3.297504 32 H 10.591598 5.012574 3.019007 1.993467 7.896386 33 H 12.511142 7.238933 5.038827 3.264469 10.102439 34 C 4.321193 3.886433 6.039270 8.031819 1.516457 35 C 3.970626 5.212231 7.348754 9.324845 2.479992 36 H 2.547763 4.532719 6.006143 7.727554 2.636279 37 H 6.008837 3.162287 5.013444 6.881559 2.720287 38 C 5.532000 3.855818 5.814794 7.710641 2.562937 39 C 4.989927 6.280520 8.335242 10.250598 3.811030 40 H 5.176171 7.179110 9.241382 11.155035 4.575427 41 C 6.281344 5.110708 6.921514 8.711660 3.796299 42 C 6.043100 6.129774 8.034675 9.859517 4.244089 43 H 7.153932 5.405380 7.020267 8.693252 4.554306 44 H 6.797195 6.986387 8.811737 10.574666 5.193685 21 22 23 24 25 21 H 0.000000 22 C 0.949965 0.000000 23 C 8.472287 7.538782 0.000000 24 S 7.508388 6.621636 1.665062 0.000000 25 N 9.838109 8.909526 1.398564 2.676370 0.000000 26 C 3.145461 2.283979 5.931593 5.427457 7.286235 27 H 12.977170 12.103133 5.026065 5.528473 3.776434 28 C 1.960124 1.324473 7.203978 6.538728 8.562844 29 C 10.488298 9.595043 2.502738 3.051387 1.465698 30 H 13.254075 12.322725 4.880844 6.144730 3.531035 31 H 9.864321 8.999845 2.537524 2.511844 2.015863 32 H 3.927320 3.138484 5.882515 5.626604 7.184965 33 H 2.273517 1.996116 7.930786 7.356219 9.267319 34 C 11.587719 10.654310 3.539891 4.993965 2.487623 35 C 12.856519 11.928333 4.677152 6.004763 3.427013 36 H 11.042017 10.153735 3.147084 3.787487 2.015919 37 H 10.319752 9.406018 3.456653 4.846290 3.158309 38 C 11.161098 10.246095 3.865812 5.265634 3.215910 39 C 13.695757 12.784221 5.834207 7.101046 4.665532 40 H 14.591708 13.682600 6.657068 7.874039 5.423354 41 C 12.027283 11.138767 5.118599 6.405336 4.438519 42 C 13.195389 12.304548 5.917277 7.176069 4.989379 43 H 11.876975 11.013959 5.585126 6.802634 5.094537 44 H 13.822673 12.950215 6.799208 8.003758 5.901979 26 27 28 29 30 26 C 0.000000 27 H 10.748379 0.000000 28 C 1.363991 11.927839 0.000000 29 C 8.179895 2.576865 9.376468 0.000000 30 H 10.538073 3.004933 11.848291 3.435024 0.000000 31 H 7.748922 3.121921 8.872298 0.989900 4.384110 32 H 0.950087 10.731246 1.994637 8.169947 10.272831 33 H 2.032296 12.664405 0.950021 10.113802 12.460754 34 C 8.745960 4.082234 10.067676 3.069464 2.014435 35 C 10.068839 3.558781 11.377929 3.516444 0.950003 36 H 8.665264 2.270811 9.863136 0.990059 2.957897 37 H 7.344995 5.771213 8.646924 4.104041 4.018828 38 C 8.231366 5.202068 9.529573 3.925994 3.235817 39 C 10.878559 4.377966 12.161776 4.644349 2.064218 40 H 11.804258 4.501628 13.082229 5.239284 2.406389 41 C 9.109501 5.782476 10.360515 4.908874 3.713785 42 C 10.326818 5.426289 11.578027 5.172654 3.268584 43 H 8.951632 6.646471 10.159597 5.629592 4.663659 44 H 10.970115 6.111814 12.189303 6.016451 4.066271 31 32 33 34 35 31 H 0.000000 32 H 7.825957 0.000000 33 H 9.634112 2.310980 0.000000 34 C 3.888243 8.402182 10.622204 0.000000 35 C 4.407695 9.742798 11.941202 1.370577 0.000000 36 H 1.598460 8.584667 10.549903 2.708494 2.932869 37 H 4.589174 6.859511 9.084029 2.031111 3.228708 38 C 4.537620 7.776117 9.986141 1.394977 2.375088 39 C 5.433652 10.484026 12.656699 2.436416 1.424967 40 H 6.031495 11.422224 13.584458 3.303000 2.097955 41 C 5.484145 8.592446 10.740889 2.394535 2.763823 42 C 5.832309 9.847181 11.986222 2.727789 2.397727 43 H 6.108814 8.369105 10.463329 3.250911 3.713715 44 H 6.629864 10.458182 12.551334 3.677520 3.258909 36 37 38 39 40 36 H 0.000000 37 H 3.849057 0.000000 38 C 3.497800 0.950049 0.000000 39 C 3.874572 3.722869 2.772834 0.000000 40 H 4.437468 4.672440 3.722447 0.950004 0.000000 41 C 4.278943 1.978688 1.337337 2.424327 3.277771 42 C 4.399641 3.138224 2.286710 1.428955 2.101650 43 H 5.022443 2.275145 1.993703 3.278117 4.059853 44 H 5.191346 3.909200 3.136065 2.052397 2.388395 41 42 43 44 41 C 0.000000 42 C 1.312193 0.000000 43 H 0.950006 1.970619 0.000000 44 H 1.946537 0.949964 2.236019 0.000000 Stoichiometry C21H19HgNS2 Framework group C1[X(C21H19HgNS2)] Deg. of freedom 126 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 1 0 3.761267 -4.566186 -1.335701 2 1 0 5.996442 -4.591521 -0.671089 3 6 0 4.103376 -3.871562 -0.785350 4 6 0 5.424293 -3.897988 -0.364299 5 1 0 2.384427 -2.744980 -0.719071 6 6 0 3.272860 -2.802642 -0.387783 7 6 0 5.943530 -2.902398 0.522585 8 1 0 6.838863 -2.904418 0.839877 9 1 0 -4.006219 -2.114689 0.504942 10 1 0 -6.151603 -2.542168 1.349928 11 1 0 3.572249 0.157025 -1.340057 12 6 0 -4.633572 -1.403565 0.562846 13 6 0 -5.902328 -1.674355 1.054431 14 6 0 3.747760 -1.838064 0.482633 15 1 0 2.279482 1.019266 -1.720340 16 6 0 5.001243 -1.920107 0.879836 17 16 0 -0.145242 0.854276 -1.234960 18 80 0 -2.321349 0.232390 -0.451969 19 6 0 -4.259817 -0.189854 0.169324 20 6 0 2.850962 0.723755 -0.967882 21 1 0 -7.666541 -0.778424 1.385530 22 6 0 -6.778772 -0.615184 1.089471 23 6 0 0.650856 -0.191611 -0.116533 24 16 0 -0.191762 -1.249440 0.854769 25 7 0 2.042677 -0.078410 -0.039061 26 6 0 -5.182371 0.806400 0.285004 27 1 0 5.302074 -1.241446 1.472602 28 6 0 -6.456559 0.619460 0.734414 29 6 0 2.814948 -0.752448 1.008574 30 1 0 5.332259 1.175345 -0.312847 31 1 0 2.186726 -1.158137 1.657153 32 1 0 -4.921916 1.685786 0.036995 33 1 0 -7.078586 1.335394 0.789742 34 6 0 3.469246 1.941580 -0.308891 35 6 0 4.817249 1.932976 -0.061318 36 1 0 3.352649 -0.077015 1.493225 37 1 0 1.795415 3.069887 -0.083885 38 6 0 2.731581 3.060676 0.077678 39 6 0 5.460984 3.038677 0.566025 40 1 0 6.395505 3.062648 0.735152 41 6 0 3.294061 4.121057 0.667321 42 6 0 4.581765 4.108287 0.919325 43 1 0 2.766893 4.875919 0.901389 44 1 0 4.954057 4.859519 1.365958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2624447 0.0709842 0.0590687 Leave Link 202 at Fri Jan 18 20:19:43 2008, MaxMem= 6291456 cpu: 0.0 (Enter D:\g03w\l301.exe) General basis read from cards: (5D, 7F) Centers: 3 4 6 7 12 13 14 16 19 20 22 23 26 28 29 34 35 38 39 41 Centers: 42 1 2 5 8 9 10 11 15 21 27 30 31 32 33 36 37 40 43 44 Centers: 25 17 24 6-31G* **** Centers: 18 cep-121G **** AO basis set in the form of general basis input: 1 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 **** 2 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 **** 3 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 **** 4 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 **** 5 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 **** 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 0.3047524880D+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 **** 8 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 **** 9 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 **** 10 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 **** 11 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 **** 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 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 **** 16 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 **** 17 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 **** 18 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 **** 19 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 **** 20 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 **** 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 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 **** 23 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 **** 24 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 **** 25 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 26 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 **** 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 **** 28 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 **** 29 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 **** 30 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 **** 31 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 **** 32 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 **** 33 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 **** 34 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 **** 35 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 **** 36 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 **** 37 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 **** 38 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 **** 39 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 **** 40 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 **** 41 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 **** 42 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 **** 43 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 **** 44 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 H1 Shell 1 S 3 bf 1 - 1 7.107764827061 -8.628841478815 -2.524109279008 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 7.107764827061 -8.628841478815 -2.524109279008 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 3 S 3 bf 3 - 3 11.331633085247 -8.676717850754 -1.268174625146 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 4 S 1 bf 4 - 4 11.331633085247 -8.676717850754 -1.268174625146 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 5 S 6 bf 5 - 5 7.754256178023 -7.316192107139 -1.484096266245 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 C3 Shell 6 SP 3 bf 6 - 9 7.754256178023 -7.316192107139 -1.484096266245 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 C3 Shell 7 SP 1 bf 10 - 13 7.754256178023 -7.316192107139 -1.484096266245 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 8 D 1 bf 14 - 18 7.754256178023 -7.316192107139 -1.484096266245 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 19 - 19 10.250428810370 -7.366130189513 -0.688424801542 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 C4 Shell 10 SP 3 bf 20 - 23 10.250428810370 -7.366130189513 -0.688424801542 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 C4 Shell 11 SP 1 bf 24 - 27 10.250428810370 -7.366130189513 -0.688424801542 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 28 - 32 10.250428810370 -7.366130189513 -0.688424801542 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 33 - 33 4.505914474261 -5.187259779212 -1.358846568179 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 34 - 34 4.505914474261 -5.187259779212 -1.358846568179 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 35 - 35 6.184809089628 -5.296226105812 -0.732803757974 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 16 SP 3 bf 36 - 39 6.184809089628 -5.296226105812 -0.732803757974 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 17 SP 1 bf 40 - 43 6.184809089628 -5.296226105812 -0.732803757974 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 44 - 48 6.184809089628 -5.296226105812 -0.732803757974 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 49 - 49 11.231643660753 -5.484737112809 0.987542516658 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 C7 Shell 20 SP 3 bf 50 - 53 11.231643660753 -5.484737112809 0.987542516658 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 C7 Shell 21 SP 1 bf 54 - 57 11.231643660753 -5.484737112809 0.987542516658 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 58 - 62 11.231643660753 -5.484737112809 0.987542516658 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 63 - 63 12.923577700746 -5.488554984777 1.587136619487 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 64 - 64 12.923577700746 -5.488554984777 1.587136619487 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 65 - 65 -7.570656028007 -3.996183965568 0.954202615651 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 66 - 66 -7.570656028007 -3.996183965568 0.954202615651 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 67 - 67 -11.624845268577 -4.804001551210 2.550994139853 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 68 - 68 -11.624845268577 -4.804001551210 2.550994139853 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 69 - 69 6.750571875507 0.296734038881 -2.532341097406 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 70 - 70 6.750571875507 0.296734038881 -2.532341097406 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 31 S 6 bf 71 - 71 -8.756182909829 -2.652353669283 1.063625270756 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 32 SP 3 bf 72 - 75 -8.756182909829 -2.652353669283 1.063625270756 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 33 SP 1 bf 76 - 79 -8.756182909829 -2.652353669283 1.063625270756 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 34 D 1 bf 80 - 84 -8.756182909829 -2.652353669283 1.063625270756 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 85 - 85 -11.153783919669 -3.164073242548 1.992586484214 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 36 SP 3 bf 86 - 89 -11.153783919669 -3.164073242548 1.992586484214 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 37 SP 1 bf 90 - 93 -11.153783919669 -3.164073242548 1.992586484214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 94 - 98 -11.153783919669 -3.164073242548 1.992586484214 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 39 S 6 bf 99 - 99 7.082240759394 -3.473436863838 0.912044592996 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 40 SP 3 bf 100 - 103 7.082240759394 -3.473436863838 0.912044592996 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 41 SP 1 bf 104 - 107 7.082240759394 -3.473436863838 0.912044592996 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 42 D 1 bf 108 - 112 7.082240759394 -3.473436863838 0.912044592996 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 113 - 113 4.307596943119 1.926132800411 -3.250971098590 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 114 - 114 4.307596943119 1.926132800411 -3.250971098590 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 115 - 115 9.450980167096 -3.628475609344 1.662648630347 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 C16 Shell 46 SP 3 bf 116 - 119 9.450980167096 -3.628475609344 1.662648630347 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 C16 Shell 47 SP 1 bf 120 - 123 9.450980167096 -3.628475609344 1.662648630347 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 124 - 128 9.450980167096 -3.628475609344 1.662648630347 0.8000000000D+00 0.1000000000D+01 Atom S17 Shell 49 S 6 bf 129 - 129 -0.274467937416 1.614346953941 -2.333736764373 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 S17 Shell 50 SP 6 bf 130 - 133 -0.274467937416 1.614346953941 -2.333736764373 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 S17 Shell 51 SP 3 bf 134 - 137 -0.274467937416 1.614346953941 -2.333736764373 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 S17 Shell 52 SP 1 bf 138 - 141 -0.274467937416 1.614346953941 -2.333736764373 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S17 Shell 53 D 1 bf 142 - 146 -0.274467937416 1.614346953941 -2.333736764373 0.6500000000D+00 0.1000000000D+01 Atom Hg18 Shell 54 SP 5 bf 147 - 150 -4.386712978756 0.439152512994 -0.854096798246 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 Hg18 Shell 55 SP 1 bf 151 - 154 -4.386712978756 0.439152512994 -0.854096798246 0.1586000000D+01 0.1000000000D+01 0.1000000000D+01 Atom Hg18 Shell 56 SP 1 bf 155 - 158 -4.386712978756 0.439152512994 -0.854096798246 0.1520000000D+00 0.1000000000D+01 0.1000000000D+01 Atom Hg18 Shell 57 SP 1 bf 159 - 162 -4.386712978756 0.439152512994 -0.854096798246 0.4780000000D-01 0.1000000000D+01 0.1000000000D+01 Atom Hg18 Shell 58 D 3 bf 163 - 167 -4.386712978756 0.439152512994 -0.854096798246 0.4204000000D+01 -0.5584899715D-01 0.1871000000D+01 0.4782209756D+00 0.8215000000D+00 0.6220059682D+00 Atom Hg18 Shell 59 D 1 bf 168 - 172 -4.386712978756 0.439152512994 -0.854096798246 0.3700000000D+00 0.1000000000D+01 Atom Hg18 Shell 60 D 1 bf 173 - 177 -4.386712978756 0.439152512994 -0.854096798246 0.1674000000D+00 0.1000000000D+01 Atom C19 Shell 61 S 6 bf 178 - 178 -8.049887309332 -0.358771828801 0.319976761970 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 C19 Shell 62 SP 3 bf 179 - 182 -8.049887309332 -0.358771828801 0.319976761970 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 C19 Shell 63 SP 1 bf 183 - 186 -8.049887309332 -0.358771828801 0.319976761970 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 64 D 1 bf 187 - 191 -8.049887309332 -0.358771828801 0.319976761970 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 65 S 6 bf 192 - 192 5.387536961486 1.367698481923 -1.829031638365 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 C20 Shell 66 SP 3 bf 193 - 196 5.387536961486 1.367698481923 -1.829031638365 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 C20 Shell 67 SP 1 bf 197 - 200 5.387536961486 1.367698481923 -1.829031638365 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 68 D 1 bf 201 - 205 5.387536961486 1.367698481923 -1.829031638365 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 69 S 3 bf 206 - 206 -14.487663231851 -1.471008127276 2.618272404031 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 70 S 1 bf 207 - 207 -14.487663231851 -1.471008127276 2.618272404031 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 71 S 6 bf 208 - 208 -12.810021812656 -1.162528661013 2.058802187982 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 C22 Shell 72 SP 3 bf 209 - 212 -12.810021812656 -1.162528661013 2.058802187982 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 C22 Shell 73 SP 1 bf 213 - 216 -12.810021812656 -1.162528661013 2.058802187982 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 74 D 1 bf 217 - 221 -12.810021812656 -1.162528661013 2.058802187982 0.8000000000D+00 0.1000000000D+01 Atom C23 Shell 75 S 6 bf 222 - 222 1.229940095349 -0.362092596030 -0.220214605656 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 C23 Shell 76 SP 3 bf 223 - 226 1.229940095349 -0.362092596030 -0.220214605656 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 C23 Shell 77 SP 1 bf 227 - 230 1.229940095349 -0.362092596030 -0.220214605656 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C23 Shell 78 D 1 bf 231 - 235 1.229940095349 -0.362092596030 -0.220214605656 0.8000000000D+00 0.1000000000D+01 Atom S24 Shell 79 S 6 bf 236 - 236 -0.362376798228 -2.361099607033 1.615278643460 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 S24 Shell 80 SP 6 bf 237 - 240 -0.362376798228 -2.361099607033 1.615278643460 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 S24 Shell 81 SP 3 bf 241 - 244 -0.362376798228 -2.361099607033 1.615278643460 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 S24 Shell 82 SP 1 bf 245 - 248 -0.362376798228 -2.361099607033 1.615278643460 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S24 Shell 83 D 1 bf 249 - 253 -0.362376798228 -2.361099607033 1.615278643460 0.6500000000D+00 0.1000000000D+01 Atom N25 Shell 84 S 6 bf 254 - 254 3.860099424516 -0.148173109350 -0.073814627661 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N25 Shell 85 SP 3 bf 255 - 258 3.860099424516 -0.148173109350 -0.073814627661 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N25 Shell 86 SP 1 bf 259 - 262 3.860099424516 -0.148173109350 -0.073814627661 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N25 Shell 87 D 1 bf 263 - 267 3.860099424516 -0.148173109350 -0.073814627661 0.8000000000D+00 0.1000000000D+01 Atom C26 Shell 88 S 6 bf 268 - 268 -9.793262364426 1.523874534222 0.538578641093 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 C26 Shell 89 SP 3 bf 269 - 272 -9.793262364426 1.523874534222 0.538578641093 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 C26 Shell 90 SP 1 bf 273 - 276 -9.793262364426 1.523874534222 0.538578641093 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C26 Shell 91 D 1 bf 277 - 281 -9.793262364426 1.523874534222 0.538578641093 0.8000000000D+00 0.1000000000D+01 Atom H27 Shell 92 S 3 bf 282 - 282 10.019467671753 -2.345993199524 2.782815406877 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H27 Shell 93 S 1 bf 283 - 283 10.019467671753 -2.345993199524 2.782815406877 0.1612777588D+00 0.1000000000D+01 Atom C28 Shell 94 S 6 bf 284 - 284 -12.201129023948 1.170608836582 1.387841764686 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 C28 Shell 95 SP 3 bf 285 - 288 -12.201129023948 1.170608836582 1.387841764686 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 C28 Shell 96 SP 1 bf 289 - 292 -12.201129023948 1.170608836582 1.387841764686 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C28 Shell 97 D 1 bf 293 - 297 -12.201129023948 1.170608836582 1.387841764686 0.8000000000D+00 0.1000000000D+01 Atom C29 Shell 98 S 6 bf 298 - 298 5.319481446477 -1.421920039684 1.905929266038 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 C29 Shell 99 SP 3 bf 299 - 302 5.319481446477 -1.421920039684 1.905929266038 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 C29 Shell 100 SP 1 bf 303 - 306 5.319481446477 -1.421920039684 1.905929266038 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C29 Shell 101 D 1 bf 307 - 311 5.319481446477 -1.421920039684 1.905929266038 0.8000000000D+00 0.1000000000D+01 Atom H30 Shell 102 S 3 bf 312 - 312 10.076508697434 2.221079922627 -0.591196094020 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H30 Shell 103 S 1 bf 313 - 313 10.076508697434 2.221079922627 -0.591196094020 0.1612777588D+00 0.1000000000D+01 Atom H31 Shell 104 S 3 bf 314 - 314 4.132313317463 -2.188561917450 3.131565776245 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H31 Shell 105 S 1 bf 315 - 315 4.132313317463 -2.188561917450 3.131565776245 0.1612777588D+00 0.1000000000D+01 Atom H32 Shell 106 S 3 bf 316 - 316 -9.301074093172 3.185674243106 0.069910433147 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H32 Shell 107 S 1 bf 317 - 317 -9.301074093172 3.185674243106 0.069910433147 0.1612777588D+00 0.1000000000D+01 Atom H33 Shell 108 S 3 bf 318 - 318 -13.376589493340 2.523528941056 1.492395553057 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H33 Shell 109 S 1 bf 319 - 319 -13.376589493340 2.523528941056 1.492395553057 0.1612777588D+00 0.1000000000D+01 Atom C34 Shell 110 S 6 bf 320 - 320 6.555924237239 3.669054797608 -0.583719812004 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 C34 Shell 111 SP 3 bf 321 - 324 6.555924237239 3.669054797608 -0.583719812004 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 C34 Shell 112 SP 1 bf 325 - 328 6.555924237239 3.669054797608 -0.583719812004 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C34 Shell 113 D 1 bf 329 - 333 6.555924237239 3.669054797608 -0.583719812004 0.8000000000D+00 0.1000000000D+01 Atom C35 Shell 114 S 6 bf 334 - 334 9.103281963505 3.652794797068 -0.115874661626 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 C35 Shell 115 SP 3 bf 335 - 338 9.103281963505 3.652794797068 -0.115874661626 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 C35 Shell 116 SP 1 bf 339 - 342 9.103281963505 3.652794797068 -0.115874661626 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C35 Shell 117 D 1 bf 343 - 347 9.103281963505 3.652794797068 -0.115874661626 0.8000000000D+00 0.1000000000D+01 Atom H36 Shell 118 S 3 bf 348 - 348 6.335588795658 -0.145536623006 2.821785465059 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H36 Shell 119 S 1 bf 349 - 349 6.335588795658 -0.145536623006 2.821785465059 0.1612777588D+00 0.1000000000D+01 Atom H37 Shell 120 S 3 bf 350 - 350 3.392842593087 5.801244790927 -0.158519025138 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H37 Shell 121 S 1 bf 351 - 351 3.392842593087 5.801244790927 -0.158519025138 0.1612777588D+00 0.1000000000D+01 Atom C38 Shell 122 S 6 bf 352 - 352 5.161939362441 5.783839656730 0.146789260352 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 C38 Shell 123 SP 3 bf 353 - 356 5.161939362441 5.783839656730 0.146789260352 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 C38 Shell 124 SP 1 bf 357 - 360 5.161939362441 5.783839656730 0.146789260352 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C38 Shell 125 D 1 bf 361 - 365 5.161939362441 5.783839656730 0.146789260352 0.8000000000D+00 0.1000000000D+01 Atom C39 Shell 126 S 6 bf 366 - 366 10.319763863910 5.742267566080 1.069633173291 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 C39 Shell 127 SP 3 bf 367 - 370 10.319763863910 5.742267566080 1.069633173291 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 C39 Shell 128 SP 1 bf 371 - 374 10.319763863910 5.742267566080 1.069633173291 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C39 Shell 129 D 1 bf 375 - 379 10.319763863910 5.742267566080 1.069633173291 0.8000000000D+00 0.1000000000D+01 Atom H40 Shell 130 S 3 bf 380 - 380 12.085752034961 5.787566535130 1.389236668406 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H40 Shell 131 S 1 bf 381 - 381 12.085752034961 5.787566535130 1.389236668406 0.1612777588D+00 0.1000000000D+01 Atom C41 Shell 132 S 6 bf 382 - 382 6.224872476224 7.787668183539 1.261053742160 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 C41 Shell 133 SP 3 bf 383 - 386 6.224872476224 7.787668183539 1.261053742160 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 C41 Shell 134 SP 1 bf 387 - 390 6.224872476224 7.787668183539 1.261053742160 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C41 Shell 135 D 1 bf 391 - 395 6.224872476224 7.787668183539 1.261053742160 0.8000000000D+00 0.1000000000D+01 Atom C42 Shell 136 S 6 bf 396 - 396 8.658280465105 7.763537848580 1.737272297658 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 C42 Shell 137 SP 3 bf 397 - 400 8.658280465105 7.763537848580 1.737272297658 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 C42 Shell 138 SP 1 bf 401 - 404 8.658280465105 7.763537848580 1.737272297658 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C42 Shell 139 D 1 bf 405 - 409 8.658280465105 7.763537848580 1.737272297658 0.8000000000D+00 0.1000000000D+01 Atom H43 Shell 140 S 3 bf 410 - 410 5.228670158583 9.214151210111 1.703378302116 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H43 Shell 141 S 1 bf 411 - 411 5.228670158583 9.214151210111 1.703378302116 0.1612777588D+00 0.1000000000D+01 Atom H44 Shell 142 S 3 bf 412 - 412 9.361810856386 9.183160111588 2.581286310716 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H44 Shell 143 S 1 bf 413 - 413 9.361810856386 9.183160111588 2.581286310716 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 1 7.107765 -8.628841 -2.524109 No pseudopotential on this center. 2 1 11.331633 -8.676718 -1.268175 No pseudopotential on this center. 3 6 7.754256 -7.316192 -1.484096 No pseudopotential on this center. 4 6 10.250429 -7.366130 -0.688425 No pseudopotential on this center. 5 1 4.505914 -5.187260 -1.358847 No pseudopotential on this center. 6 6 6.184809 -5.296226 -0.732804 No pseudopotential on this center. 7 6 11.231644 -5.484737 0.987543 No pseudopotential on this center. 8 1 12.923578 -5.488555 1.587137 No pseudopotential on this center. 9 1 -7.570656 -3.996184 0.954203 No pseudopotential on this center. 10 1 -11.624845 -4.804002 2.550994 No pseudopotential on this center. 11 1 6.750572 0.296734 -2.532341 No pseudopotential on this center. 12 6 -8.756183 -2.652354 1.063625 No pseudopotential on this center. 13 6 -11.153784 -3.164073 1.992586 No pseudopotential on this center. 14 6 7.082241 -3.473437 0.912045 No pseudopotential on this center. 15 1 4.307597 1.926133 -3.250971 No pseudopotential on this center. 16 6 9.450980 -3.628476 1.662649 No pseudopotential on this center. 17 16 -0.274468 1.614347 -2.333737 No pseudopotential on this center. 18 80 20 -4.386713 0.439153 -0.854097 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 19 6 -8.049887 -0.358772 0.319977 No pseudopotential on this center. 20 6 5.387537 1.367698 -1.829032 No pseudopotential on this center. 21 1 -14.487663 -1.471008 2.618272 No pseudopotential on this center. 22 6 -12.810022 -1.162529 2.058802 No pseudopotential on this center. 23 6 1.229940 -0.362093 -0.220215 No pseudopotential on this center. 24 16 -0.362377 -2.361100 1.615279 No pseudopotential on this center. 25 7 3.860099 -0.148173 -0.073815 No pseudopotential on this center. 26 6 -9.793262 1.523875 0.538579 No pseudopotential on this center. 27 1 10.019468 -2.345993 2.782815 No pseudopotential on this center. 28 6 -12.201129 1.170609 1.387842 No pseudopotential on this center. 29 6 5.319481 -1.421920 1.905929 No pseudopotential on this center. 30 1 10.076509 2.221080 -0.591196 No pseudopotential on this center. 31 1 4.132313 -2.188562 3.131566 No pseudopotential on this center. 32 1 -9.301074 3.185674 0.069910 No pseudopotential on this center. 33 1 -13.376589 2.523529 1.492396 No pseudopotential on this center. 34 6 6.555924 3.669055 -0.583720 No pseudopotential on this center. 35 6 9.103282 3.652795 -0.115875 No pseudopotential on this center. 36 1 6.335589 -0.145537 2.821785 No pseudopotential on this center. 37 1 3.392843 5.801245 -0.158519 No pseudopotential on this center. 38 6 5.161939 5.783840 0.146789 No pseudopotential on this center. 39 6 10.319764 5.742268 1.069633 No pseudopotential on this center. 40 1 12.085752 5.787567 1.389237 No pseudopotential on this center. 41 6 6.224872 7.787668 1.261054 No pseudopotential on this center. 42 6 8.658280 7.763538 1.737272 No pseudopotential on this center. 43 1 5.228670 9.214151 1.703378 No pseudopotential on this center. 44 1 9.361811 9.183160 2.581286 No pseudopotential on this center. =================================================================================================================================== There are 413 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. 413 basis functions, 858 primitive gaussians, 440 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2493.7839905065 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= 44 NActive= 44 NUniq= 44 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Jan 18 20:19:43 2008, MaxMem= 6291456 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= 10296 NPrTT= 67327 LenC2= 7401 LenP2D= 26390. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 413 RedAO= T NBF= 413 NBsUse= 413 1.00D-06 NBFU= 413 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 80. NRdTot= 2827 NPtTot= 370278 NUsed= 383089 NTot= 383105 NSgBfM= 423 423 423 423. Leave Link 302 at Fri Jan 18 20:19:53 2008, MaxMem= 6291456 cpu: 8.0 (Enter D:\g03w\l308.exe) Leave Link 308 at Fri Jan 18 20:19:54 2008, MaxMem= 6291456 cpu: 0.0 (Enter D:\g03w\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jan 18 20:19:56 2008, MaxMem= 6291456 cpu: 1.0 (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= 9447.61184317118 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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 Fri Jan 18 20:20:33 2008, MaxMem= 6291456 cpu: 36.0 (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. 383088 words used for storage of precomputed grid. IEnd= 1034219 IEndB= 1034219 NGot= 6291456 MDV= 5467918 LenX= 5467918 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= -1699.97433217849 DIIS: error= 7.68D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1699.97433217849 IErMin= 1 ErrMin= 7.68D-01 ErrMax= 7.68D-01 EMaxC= 1.00D-01 BMatC= 2.18D+02 BMatP= 2.18D+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= -1.288 Goal= None Shift= 0.000 GapD= -1.288 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=1.10D-01 MaxDP=9.74D+00 OVMax= 9.90D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-02 CP: 8.89D-01 E= -1719.72690082061 Delta-E= -19.752568642121 Rises=F Damp=T DIIS: error= 6.52D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1719.72690082061 IErMin= 2 ErrMin= 6.52D-01 ErrMax= 6.52D-01 EMaxC= 1.00D-01 BMatC= 1.48D+02 BMatP= 2.18D+02 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.336D+01 0.436D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= -0.990 Goal= None Shift= 0.000 RMSDP=8.81D-02 MaxDP=8.80D+00 DE=-1.98D+01 OVMax= 1.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 7.71D-02 CP: 1.47D-01 5.59D-01 E= -1752.02442561995 Delta-E= -32.297524799339 Rises=F Damp=F DIIS: error= 3.56D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1752.02442561995 IErMin= 3 ErrMin= 3.56D-01 ErrMax= 3.56D-01 EMaxC= 1.00D-01 BMatC= 4.80D+01 BMatP= 1.48D+02 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.156D+01 0.207D+01 0.493D+00 Coeff-En: 0.000D+00 0.330D+00 0.670D+00 Coeff: 0.000D+00 0.330D+00 0.670D+00 Gap= -0.956 Goal= None Shift= 0.000 RMSDP=1.01D-01 MaxDP=8.72D+00 DE=-3.23D+01 OVMax= 9.93D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 6.89D-02 CP: 1.61D-01 1.29D+00 5.41D-02 E= -1630.43726647504 Delta-E= 121.587159144911 Rises=F Damp=F DIIS: error= 2.60D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1752.02442561995 IErMin= 4 ErrMin= 2.60D-01 ErrMax= 2.60D-01 EMaxC= 1.00D-01 BMatC= 5.47D+01 BMatP= 4.80D+01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.674D+00 0.326D+00 Coeff: 0.000D+00 0.000D+00 0.674D+00 0.326D+00 Gap= -0.183 Goal= None Shift= 0.000 RMSDP=1.05D-01 MaxDP=1.10D+01 DE= 1.22D+02 OVMax= 9.52D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 9.84D-02 CP: 1.85D-01 3.12D-01 2.45D-01 5.46D-01 E= -1613.85081490356 Delta-E= 16.586451571473 Rises=F Damp=F DIIS: error= 3.69D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -1752.02442561995 IErMin= 4 ErrMin= 2.60D-01 ErrMax= 3.69D-01 EMaxC= 1.00D-01 BMatC= 9.96D+01 BMatP= 4.80D+01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 6 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.535D+00 0.322D+00 0.144D+00 Coeff: 0.000D+00 0.000D+00 0.535D+00 0.322D+00 0.144D+00 Gap= 0.459 Goal= None Shift= 0.000 RMSDP=1.00D-01 MaxDP=1.10D+01 DE= 1.66D+01 OVMax= 9.96D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.88D-02 CP: 1.39D-01 2.83D-01 5.30D-02 1.39D-01 5.40D-02 E= -1810.93391096654 Delta-E= -197.083096062981 Rises=F Damp=F DIIS: error= 9.25D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1810.93391096654 IErMin= 6 ErrMin= 9.25D-02 ErrMax= 9.25D-02 EMaxC= 1.00D-01 BMatC= 4.91D+00 BMatP= 4.80D+01 IDIUse=3 WtCom= 7.54D-02 WtEn= 9.25D-01 Coeff-Com: -0.486D+00 0.553D+00 0.937D-01 0.110D-01 0.306D-01 0.798D+00 Coeff-En: 0.000D+00 0.000D+00 0.381D-01 0.000D+00 0.000D+00 0.962D+00 Coeff: -0.367D-01 0.417D-01 0.423D-01 0.828D-03 0.231D-02 0.950D+00 Gap= 0.887 Goal= None Shift= 0.000 RMSDP=3.84D-02 MaxDP=3.12D+00 DE=-1.97D+02 OVMax= 9.21D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 3.61D-02 CP: 1.42D-01 6.82D-01 1.23D-01 5.01D-02 4.21D-02 CP: 5.17D-01 E= -1751.47981237517 Delta-E= 59.454098591378 Rises=F Damp=F DIIS: error= 1.60D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1810.93391096654 IErMin= 6 ErrMin= 9.25D-02 ErrMax= 1.60D-01 EMaxC= 1.00D-01 BMatC= 3.65D+01 BMatP= 4.91D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.356D-02 0.000D+00 0.000D+00 0.881D+00 Coeff-En: 0.115D+00 Coeff: 0.000D+00 0.000D+00 0.356D-02 0.000D+00 0.000D+00 0.881D+00 Coeff: 0.115D+00 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=3.37D-02 MaxDP=2.93D+00 DE= 5.95D+01 OVMax= 9.81D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 1.46D-02 CP: 1.38D-01 3.32D-01 7.24D-02 3.96D-02 1.50D-02 CP: 5.95D-01 1.77D-01 E= -1803.34294783600 Delta-E= -51.863135460834 Rises=F Damp=F DIIS: error= 1.56D-01 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1810.93391096654 IErMin= 6 ErrMin= 9.25D-02 ErrMax= 1.56D-01 EMaxC= 1.00D-01 BMatC= 1.23D+01 BMatP= 4.91D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.696D+00 Coeff-En: 0.499D-01 0.254D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.696D+00 Coeff: 0.499D-01 0.254D+00 Gap= -0.043 Goal= None Shift= 0.000 RMSDP=1.23D-02 MaxDP=1.34D+00 DE=-5.19D+01 OVMax= 9.28D-01 Cycle 9 Pass 1 IDiag 1: RMSU= 9.11D-03 CP: 1.37D-01 2.93D-01 5.27D-02 5.77D-02 1.97D-02 CP: 6.86D-01 1.29D-01 4.81D-01 E= -1804.15863809725 Delta-E= -0.815690261245 Rises=F Damp=F DIIS: error= 9.57D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -1810.93391096654 IErMin= 6 ErrMin= 9.25D-02 ErrMax= 9.57D-02 EMaxC= 1.00D-01 BMatC= 4.34D+00 BMatP= 4.91D+00 IDIUse=3 WtCom= 7.54D-02 WtEn= 9.25D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.218D+00 0.247D+00 0.227D-03 0.891D-02-0.672D-02 0.451D+00 Coeff-Com: 0.123D-01 0.175D+00 0.330D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.555D+00 Coeff-En: 0.000D+00 0.206D+00 0.240D+00 Coeff: -0.164D-01 0.186D-01 0.171D-04 0.672D-03-0.507D-03 0.547D+00 Coeff: 0.927D-03 0.203D+00 0.247D+00 Gap= 0.001 Goal= None Shift= 0.000 RMSDP=8.85D-03 MaxDP=7.93D-01 DE=-8.16D-01 OVMax= 9.97D-01 Cycle 10 Pass 1 IDiag 1: RMSU= 6.85D-03 CP: 1.36D-01 2.79D-01 4.67D-02 5.15D-02 9.18D-03 CP: 6.98D-01 7.35D-02 4.06D-01 4.57D-01 E= -1811.65144464991 Delta-E= -7.492806552662 Rises=F Damp=F DIIS: error= 7.66D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1811.65144464991 IErMin=10 ErrMin= 7.66D-02 ErrMax= 7.66D-02 EMaxC= 1.00D-01 BMatC= 2.14D+00 BMatP= 4.34D+00 IDIUse=3 WtCom= 2.34D-01 WtEn= 7.66D-01 EnCoef did 6 forward-backward iterations Coeff-Com: -0.119D+00 0.133D+00 0.690D-02-0.746D-02 0.288D-02 0.327D+00 Coeff-Com: 0.373D-02 0.106D+00 0.236D+00 0.311D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.323D+00 Coeff-En: 0.000D+00 0.854D-01 0.234D+00 0.358D+00 Coeff: -0.277D-01 0.310D-01 0.161D-02-0.174D-02 0.673D-03 0.324D+00 Coeff: 0.872D-03 0.901D-01 0.235D+00 0.347D+00 Gap= -0.266 Goal= None Shift= 0.000 RMSDP=7.05D-03 MaxDP=3.70D-01 DE=-7.49D+00 OVMax= 9.90D-01 Cycle 11 Pass 1 IDiag 1: RMSU= 6.31D-03 CP: 1.35D-01 2.55D-01 4.91D-02 4.80D-02 1.29D-02 CP: 6.83D-01 6.49D-02 4.09D-01 3.81D-01 5.63D-01 E= -1811.38063249611 Delta-E= 0.270812153793 Rises=F Damp=F DIIS: error= 7.07D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1811.65144464991 IErMin=11 ErrMin= 7.07D-02 ErrMax= 7.07D-02 EMaxC= 1.00D-01 BMatC= 1.76D+00 BMatP= 2.14D+00 IDIUse=3 WtCom= 2.93D-01 WtEn= 7.07D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.784D-01 0.917D-01-0.648D-02-0.163D-02-0.504D-02 0.168D+00 Coeff-Com: 0.474D-02 0.327D-01 0.161D+00 0.307D+00 0.326D+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 0.575D-01 0.498D+00 0.445D+00 Coeff: -0.230D-01 0.269D-01-0.190D-02-0.478D-03-0.148D-02 0.493D-01 Coeff: 0.139D-02 0.958D-02 0.878D-01 0.442D+00 0.410D+00 Gap= 0.037 Goal= None Shift= 0.000 RMSDP=5.45D-03 MaxDP=3.16D-01 DE= 2.71D-01 OVMax= 9.20D-01 Cycle 12 Pass 1 IDiag 1: RMSU= 3.15D-03 CP: 1.35D-01 2.72D-01 4.66D-02 5.26D-02 1.23D-02 CP: 7.17D-01 7.10D-02 3.81D-01 4.54D-01 6.34D-01 CP: 3.22D-01 E= -1816.04279119564 Delta-E= -4.662158699526 Rises=F Damp=F DIIS: error= 1.49D-02 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1816.04279119564 IErMin=12 ErrMin= 1.49D-02 ErrMax= 1.49D-02 EMaxC= 1.00D-01 BMatC= 1.98D-01 BMatP= 1.76D+00 IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 Coeff-Com: -0.837D-02 0.984D-02-0.567D-02 0.660D-02-0.303D-02 0.337D-03 Coeff-Com: -0.184D-02 0.176D-01 0.248D-01 0.130D+00 0.202D+00 0.627D+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: -0.712D-02 0.838D-02-0.482D-02 0.561D-02-0.258D-02 0.287D-03 Coeff: -0.156D-02 0.150D-01 0.211D-01 0.111D+00 0.172D+00 0.683D+00 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=2.42D-03 MaxDP=1.60D-01 DE=-4.66D+00 OVMax= 1.96D-01 Cycle 13 Pass 1 IDiag 1: RMSU= 2.04D-03 CP: 1.35D-01 2.58D-01 4.54D-02 5.05D-02 1.07D-02 CP: 6.93D-01 6.82D-02 4.09D-01 4.51D-01 6.68D-01 CP: 4.04D-01 6.93D-01 E= -1816.11458560301 Delta-E= -0.071794407369 Rises=F Damp=F DIIS: error= 1.45D-02 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1816.11458560301 IErMin=13 ErrMin= 1.45D-02 ErrMax= 1.45D-02 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.98D-01 IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01 Coeff-Com: -0.126D-01 0.149D-01-0.912D-03 0.263D-02-0.104D-02-0.142D-01 Coeff-Com: -0.108D-02 0.349D-02-0.153D-01 0.738D-02 0.311D-01 0.475D+00 Coeff-Com: 0.511D+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 0.420D+00 Coeff-En: 0.580D+00 Coeff: -0.108D-01 0.127D-01-0.780D-03 0.225D-02-0.890D-03-0.122D-01 Coeff: -0.921D-03 0.299D-02-0.131D-01 0.631D-02 0.266D-01 0.467D+00 Coeff: 0.521D+00 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=1.22D-03 MaxDP=7.09D-02 DE=-7.18D-02 OVMax= 1.21D-01 Cycle 14 Pass 1 IDiag 1: RMSU= 5.90D-04 CP: 1.35D-01 2.59D-01 4.56D-02 5.06D-02 1.08D-02 CP: 7.02D-01 6.84D-02 3.98D-01 4.38D-01 6.61D-01 CP: 3.89D-01 8.42D-01 5.47D-01 E= -1816.25381425390 Delta-E= -0.139228650896 Rises=F Damp=F DIIS: error= 4.40D-03 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1816.25381425390 IErMin=14 ErrMin= 4.40D-03 ErrMax= 4.40D-03 EMaxC= 1.00D-01 BMatC= 8.26D-03 BMatP= 1.29D-01 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.40D-02 Coeff-Com: -0.548D-02 0.649D-02 0.193D-03 0.214D-03-0.219D-03-0.380D-02 Coeff-Com: 0.398D-04 0.115D-02-0.752D-02 0.252D-02-0.287D-02 0.196D+00 Coeff-Com: 0.283D+00 0.531D+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 0.100D+01 Coeff: -0.524D-02 0.621D-02 0.184D-03 0.205D-03-0.209D-03-0.364D-02 Coeff: 0.381D-04 0.109D-02-0.719D-02 0.241D-02-0.274D-02 0.187D+00 Coeff: 0.270D+00 0.551D+00 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.31D-04 MaxDP=2.08D-02 DE=-1.39D-01 OVMax= 3.29D-02 Cycle 15 Pass 1 IDiag 1: RMSU= 1.93D-04 CP: 1.35D-01 2.60D-01 4.57D-02 5.05D-02 1.09D-02 CP: 7.02D-01 6.85D-02 3.99D-01 4.41D-01 6.61D-01 CP: 3.87D-01 8.30D-01 5.98D-01 5.87D-01 E= -1816.26249403735 Delta-E= -0.008679783442 Rises=F Damp=F DIIS: error= 1.95D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1816.26249403735 IErMin=15 ErrMin= 1.95D-03 ErrMax= 1.95D-03 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 8.26D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 Coeff-Com: -0.202D-02 0.245D-02-0.300D-04 0.127D-03-0.674D-04-0.181D-02 Coeff-Com: -0.567D-04 0.942D-03-0.218D-02 0.357D-02-0.795D-02 0.441D-01 Coeff-Com: 0.786D-01 0.297D+00 0.587D+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 0.574D-01 0.943D+00 Coeff: -0.198D-02 0.240D-02-0.294D-04 0.125D-03-0.661D-04-0.178D-02 Coeff: -0.556D-04 0.923D-03-0.213D-02 0.350D-02-0.779D-02 0.432D-01 Coeff: 0.770D-01 0.292D+00 0.594D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=8.34D-03 DE=-8.68D-03 OVMax= 1.16D-02 Cycle 16 Pass 1 IDiag 1: RMSU= 8.95D-05 CP: 1.35D-01 2.60D-01 4.57D-02 5.04D-02 1.08D-02 CP: 7.01D-01 6.84D-02 3.99D-01 4.40D-01 6.64D-01 CP: 3.86D-01 8.32D-01 5.87D-01 6.68D-01 7.21D-01 E= -1816.26372217634 Delta-E= -0.001228138993 Rises=F Damp=F DIIS: error= 7.59D-04 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1816.26372217634 IErMin=16 ErrMin= 7.59D-04 ErrMax= 7.59D-04 EMaxC= 1.00D-01 BMatC= 2.77D-04 BMatP= 1.30D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.59D-03 Coeff-Com: -0.166D-03 0.226D-03-0.358D-04 0.582D-04-0.157D-04-0.106D-02 Coeff-Com: 0.132D-05 0.318D-03-0.784D-03 0.308D-02-0.690D-02 0.228D-02 Coeff-Com: 0.869D-02 0.827D-01 0.328D+00 0.584D+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 0.231D-01 0.977D+00 Coeff: -0.164D-03 0.224D-03-0.355D-04 0.578D-04-0.156D-04-0.105D-02 Coeff: 0.131D-05 0.315D-03-0.778D-03 0.306D-02-0.685D-02 0.226D-02 Coeff: 0.862D-02 0.821D-01 0.325D+00 0.587D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=4.74D-05 MaxDP=2.23D-03 DE=-1.23D-03 OVMax= 3.68D-03 Cycle 17 Pass 1 IDiag 1: RMSU= 3.83D-05 CP: 1.35D-01 2.59D-01 4.57D-02 5.04D-02 1.08D-02 CP: 7.01D-01 6.85D-02 3.99D-01 4.40D-01 6.64D-01 CP: 3.84D-01 8.32D-01 5.87D-01 6.68D-01 7.89D-01 CP: 7.68D-01 E= -1816.26398512936 Delta-E= -0.000262953025 Rises=F Damp=F DIIS: error= 4.00D-04 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1816.26398512936 IErMin=17 ErrMin= 4.00D-04 ErrMax= 4.00D-04 EMaxC= 1.00D-01 BMatC= 7.43D-05 BMatP= 2.77D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 Coeff-Com: -0.875D-04 0.106D-03-0.275D-04 0.109D-03-0.339D-04-0.735D-03 Coeff-Com: 0.208D-04-0.858D-04-0.451D-03 0.167D-02-0.375D-02 0.131D-02 Coeff-Com: -0.151D-02-0.186D-01 0.303D-01 0.263D+00 0.729D+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 0.000D+00 0.100D+01 Coeff: -0.872D-04 0.106D-03-0.274D-04 0.109D-03-0.338D-04-0.732D-03 Coeff: 0.207D-04-0.855D-04-0.449D-03 0.166D-02-0.373D-02 0.130D-02 Coeff: -0.150D-02-0.185D-01 0.302D-01 0.262D+00 0.730D+00 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=1.25D-03 DE=-2.63D-04 OVMax= 2.30D-03 Cycle 18 Pass 1 IDiag 1: RMSU= 2.40D-05 CP: 1.35D-01 2.59D-01 4.57D-02 5.04D-02 1.08D-02 CP: 7.01D-01 6.85D-02 3.99D-01 4.40D-01 6.65D-01 CP: 3.83D-01 8.32D-01 5.88D-01 6.64D-01 7.91D-01 CP: 8.40D-01 1.08D+00 E= -1816.26405372387 Delta-E= -0.000068594504 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1816.26405372387 IErMin=18 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 3.17D-05 BMatP= 7.43D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: 0.603D-04-0.753D-04 0.115D-04 0.518D-04-0.191D-04-0.111D-03 Coeff-Com: -0.441D-05-0.571D-04-0.116D-03 0.517D-03-0.994D-03 0.309D-02 Coeff-Com: -0.137D-02-0.445D-01-0.131D+00-0.135D+00 0.419D+00 0.891D+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 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.602D-04-0.751D-04 0.115D-04 0.516D-04-0.191D-04-0.111D-03 Coeff: -0.440D-05-0.569D-04-0.116D-03 0.516D-03-0.992D-03 0.308D-02 Coeff: -0.136D-02-0.444D-01-0.131D+00-0.135D+00 0.418D+00 0.891D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=1.67D-03 DE=-6.86D-05 OVMax= 3.39D-03 Cycle 19 Pass 1 IDiag 1: RMSU= 1.21D-05 CP: 1.35D-01 2.59D-01 4.57D-02 5.04D-02 1.08D-02 CP: 7.01D-01 6.85D-02 3.99D-01 4.41D-01 6.65D-01 CP: 3.82D-01 8.32D-01 5.85D-01 6.53D-01 8.04D-01 CP: 9.28D-01 1.52D+00 1.04D+00 E= -1816.26410125095 Delta-E= -0.000047527083 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1816.26410125095 IErMin=19 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 4.91D-06 BMatP= 3.17D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.273D-04-0.335D-04 0.420D-05 0.441D-05-0.376D-05 0.542D-04 Coeff-Com: 0.234D-05-0.236D-05-0.409D-04 0.104D-03-0.575D-04 0.229D-02 Coeff-Com: 0.272D-03-0.233D-01-0.913D-01-0.146D+00 0.934D-01 0.555D+00 Coeff-Com: 0.610D+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 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.273D-04-0.334D-04 0.419D-05 0.441D-05-0.376D-05 0.541D-04 Coeff: 0.233D-05-0.236D-05-0.409D-04 0.104D-03-0.574D-04 0.229D-02 Coeff: 0.272D-03-0.233D-01-0.912D-01-0.146D+00 0.933D-01 0.555D+00 Coeff: 0.610D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=9.90D-06 MaxDP=4.50D-04 DE=-4.75D-05 OVMax= 9.53D-04 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1816.26410749082 Delta-E= -0.000006239874 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1816.26410749082 IErMin=20 ErrMin= 2.15D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 4.52D-07 BMatP= 4.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.806D-05-0.986D-05 0.662D-06-0.138D-05 0.131D-06 0.325D-04 Coeff-Com: -0.277D-05 0.489D-05-0.359D-04 0.149D-04 0.146D-04 0.642D-03 Coeff-Com: 0.357D-03-0.641D-02-0.305D-01-0.565D-01-0.678D-02 0.188D+00 Coeff-Com: 0.327D+00 0.584D+00 Coeff: 0.806D-05-0.986D-05 0.662D-06-0.138D-05 0.131D-06 0.325D-04 Coeff: -0.277D-05 0.489D-05-0.359D-04 0.149D-04 0.146D-04 0.642D-03 Coeff: 0.357D-03-0.641D-02-0.305D-01-0.565D-01-0.678D-02 0.188D+00 Coeff: 0.327D+00 0.584D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=9.86D-05 DE=-6.24D-06 OVMax= 1.70D-04 Cycle 21 Pass 1 IDiag 1: RMSU= 2.50D-06 CP: 1.00D+00 E= -1816.26410796642 Delta-E= -0.000000475594 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1816.26410796642 IErMin=20 ErrMin= 6.76D-06 ErrMax= 6.76D-06 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 4.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-05 0.494D-05-0.780D-06-0.319D-06 0.233D-04-0.356D-06 Coeff-Com: 0.202D-05-0.174D-04 0.288D-05 0.990D-05-0.426D-04 0.612D-04 Coeff-Com: -0.129D-02-0.578D-02-0.113D-01-0.984D-02 0.424D-01 0.815D-01 Coeff-Com: 0.248D+00 0.657D+00 Coeff: -0.430D-05 0.494D-05-0.780D-06-0.319D-06 0.233D-04-0.356D-06 Coeff: 0.202D-05-0.174D-04 0.288D-05 0.990D-05-0.426D-04 0.612D-04 Coeff: -0.129D-02-0.578D-02-0.113D-01-0.984D-02 0.424D-01 0.815D-01 Coeff: 0.248D+00 0.657D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=6.41D-07 MaxDP=3.89D-05 DE=-4.76D-07 OVMax= 5.73D-05 Cycle 22 Pass 1 IDiag 1: RMSU= 5.87D-07 CP: 1.00D+00 8.97D-01 E= -1816.26410800427 Delta-E= -0.000000037849 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1816.26410800427 IErMin=20 ErrMin= 4.00D-06 ErrMax= 4.00D-06 EMaxC= 1.00D-01 BMatC= 5.33D-09 BMatP= 3.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-06-0.644D-06-0.561D-06 0.120D-04-0.146D-06 0.972D-06 Coeff-Com: -0.606D-05 0.227D-06 0.365D-05-0.133D-03-0.118D-04 0.119D-03 Coeff-Com: 0.116D-02 0.186D-02-0.401D-02-0.290D-02-0.748D-02 0.334D-01 Coeff-Com: 0.308D+00 0.670D+00 Coeff: 0.493D-06-0.644D-06-0.561D-06 0.120D-04-0.146D-06 0.972D-06 Coeff: -0.606D-05 0.227D-06 0.365D-05-0.133D-03-0.118D-04 0.119D-03 Coeff: 0.116D-02 0.186D-02-0.401D-02-0.290D-02-0.748D-02 0.334D-01 Coeff: 0.308D+00 0.670D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=1.09D-05 DE=-3.78D-08 OVMax= 2.02D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 1.00D+00 9.18D-01 9.87D-01 E= -1816.26410800940 Delta-E= -0.000000005131 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1816.26410800940 IErMin=20 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 7.87D-10 BMatP= 5.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-07-0.672D-07 0.648D-05-0.128D-06-0.447D-06-0.232D-05 Coeff-Com: -0.607D-07-0.832D-06-0.552D-04 0.973D-05 0.135D-03 0.875D-03 Coeff-Com: 0.133D-02-0.832D-03-0.362D-02-0.101D-01-0.111D-01 0.703D-01 Coeff-Com: 0.304D+00 0.649D+00 Coeff: -0.690D-07-0.672D-07 0.648D-05-0.128D-06-0.447D-06-0.232D-05 Coeff: -0.607D-07-0.832D-06-0.552D-04 0.973D-05 0.135D-03 0.875D-03 Coeff: 0.133D-02-0.832D-03-0.362D-02-0.101D-01-0.111D-01 0.703D-01 Coeff: 0.304D+00 0.649D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=9.54D-08 MaxDP=4.94D-06 DE=-5.13D-09 OVMax= 8.41D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 8.29D-08 CP: 1.00D+00 9.25D-01 1.05D+00 9.22D-01 E= -1816.26410801052 Delta-E= -0.000000001125 Rises=F Damp=F DIIS: error= 4.90D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1816.26410801052 IErMin=20 ErrMin= 4.90D-07 ErrMax= 4.90D-07 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 7.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-07 0.302D-05-0.403D-07-0.534D-06-0.124D-05 0.249D-06 Coeff-Com: -0.909D-06-0.212D-04 0.343D-05 0.422D-04 0.340D-03 0.430D-03 Coeff-Com: -0.506D-04-0.143D-02-0.484D-02-0.107D-01 0.456D-02 0.943D-01 Coeff-Com: 0.362D+00 0.556D+00 Coeff: 0.519D-07 0.302D-05-0.403D-07-0.534D-06-0.124D-05 0.249D-06 Coeff: -0.909D-06-0.212D-04 0.343D-05 0.422D-04 0.340D-03 0.430D-03 Coeff: -0.506D-04-0.143D-02-0.484D-02-0.107D-01 0.456D-02 0.943D-01 Coeff: 0.362D+00 0.556D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=1.75D-06 DE=-1.13D-09 OVMax= 4.39D-06 Cycle 25 Pass 1 IDiag 1: RMSU= 3.34D-08 CP: 1.00D+00 9.30D-01 1.06D+00 9.78D-01 8.65D-01 E= -1816.26410801059 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1816.26410801059 IErMin=20 ErrMin= 2.25D-07 ErrMax= 2.25D-07 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.770D-08 0.516D-06-0.913D-07-0.349D-06 0.872D-07-0.333D-07 Coeff-Com: -0.467D-05-0.476D-05-0.125D-04-0.422D-05-0.990D-04 0.621D-07 Coeff-Com: 0.132D-04-0.439D-03-0.306D-02-0.123D-01-0.163D-01 0.347D-01 Coeff-Com: 0.281D+00 0.717D+00 Coeff: 0.770D-08 0.516D-06-0.913D-07-0.349D-06 0.872D-07-0.333D-07 Coeff: -0.467D-05-0.476D-05-0.125D-04-0.422D-05-0.990D-04 0.621D-07 Coeff: 0.132D-04-0.439D-03-0.306D-02-0.123D-01-0.163D-01 0.347D-01 Coeff: 0.281D+00 0.717D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=6.92D-07 DE=-6.73D-11 OVMax= 1.43D-06 Cycle 26 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 9.32D-01 1.08D+00 9.98D-01 9.37D-01 CP: 8.36D-01 E= -1816.26410801085 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1816.26410801085 IErMin=20 ErrMin= 3.58D-08 ErrMax= 3.58D-08 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 2.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-08 0.176D-07-0.812D-07 0.345D-07 0.697D-07-0.111D-05 Coeff-Com: -0.283D-05-0.104D-04-0.261D-04-0.751D-04 0.868D-05 0.104D-03 Coeff-Com: 0.968D-04-0.378D-03-0.526D-02-0.136D-01-0.148D-01 0.625D-01 Coeff-Com: 0.288D+00 0.683D+00 Coeff: -0.385D-08 0.176D-07-0.812D-07 0.345D-07 0.697D-07-0.111D-05 Coeff: -0.283D-05-0.104D-04-0.261D-04-0.751D-04 0.868D-05 0.104D-03 Coeff: 0.968D-04-0.378D-03-0.526D-02-0.136D-01-0.148D-01 0.625D-01 Coeff: 0.288D+00 0.683D+00 Gap= 0.170 Goal= None Shift= 0.000 RMSDP=5.04D-09 MaxDP=2.89D-07 DE=-2.56D-10 OVMax= 3.39D-07 SCF Done: E(RB+HF-LYP) = -1816.26410801 A.U. after 26 cycles Convg = 0.5040D-08 -V/T = 2.0623 S**2 = 0.0000 KE= 1.709780170162D+03 PE=-9.212908373033D+03 EE= 3.193080104353D+03 Leave Link 502 at Fri Jan 18 21:18:30 2008, MaxMem= 6291456 cpu: 3476.0 (Enter D:\g03w\l801.exe) ExpMin= 4.78D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 80. Largest valence mixing into a core orbital is 4.81D-05 Largest core mixing into a valence orbital is 3.08D-05 Range of M.O.s used for correlation: 33 413 NBasis= 413 NAE= 102 NBE= 102 NFC= 32 NFV= 0 NROrb= 381 NOA= 70 NOB= 70 NVA= 311 NVB= 311 Leave Link 801 at Fri Jan 18 21:18:34 2008, MaxMem= 6291456 cpu: 4.0 (Enter D:\g03w\l914.exe) RHF ground state MDV= 6291456 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Making orbital integer symmetry assigments: 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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 43540 Iteration 1 Dimension 40 NMult 40 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 10 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 4 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 80. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 10 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. New state 4 was old state 10 New state 5 was old state 4 New state 6 was old state 10 New state 8 was old state 7 New state 9 was old state 5 New state 10 was old state 8 Excitation Energies [eV] at current iteration: Root 1 : 3.504595674496216 Root 2 : 4.510416811306357 Root 3 : 4.642764792637539 Root 4 : 4.846343099325255 Root 5 : 4.867744512868502 Root 6 : 4.915155119814714 Root 7 : 4.940133848132501 Root 8 : 4.949278392048421 Root 9 : 4.966551215291685 Root 10 : 4.998252158108211 Iteration 2 Dimension 60 NMult 60 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 5 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 5 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. Root 1 not converged, maximum delta is 0.010800736601892 Root 2 not converged, maximum delta is 0.115190229673885 Root 3 not converged, maximum delta is 0.089915845932884 New state 4 was old state 5 Root 4 not converged, maximum delta is 0.179727790636200 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.110129132632237 Root 6 not converged, maximum delta is 0.075717004352357 Root 7 not converged, maximum delta is 0.227552740705533 Root 8 not converged, maximum delta is 0.227900788561493 Root 9 not converged, maximum delta is 0.215465741182767 Root 10 not converged, maximum delta is 0.113928657620322 Excitation Energies [eV] at current iteration: Root 1 : 3.483625293516014 Change is -0.020970380980202 Root 2 : 4.311376497373685 Change is -0.199040313932673 Root 3 : 4.566077920151582 Change is -0.076686872485957 Root 4 : 4.738972262587006 Change is -0.128772250281496 Root 5 : 4.787386023775998 Change is -0.058957075549257 Root 6 : 4.887563548874303 Change is -0.027591570940410 Root 7 : 4.913769378438485 Change is -0.026364469694017 Root 8 : 4.918979264637312 Change is -0.030299127411109 Root 9 : 4.921839326088552 Change is -0.044711889203133 Root 10 : 4.977707267240663 Change is -0.020544890867548 Iteration 3 Dimension 80 NMult 80 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 5 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 5 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. Root 1 not converged, maximum delta is 0.001495864733189 Root 2 not converged, maximum delta is 0.005764036715839 Root 3 not converged, maximum delta is 0.006630926611114 Root 4 not converged, maximum delta is 0.025895636324303 Root 5 not converged, maximum delta is 0.011338402210618 Root 6 not converged, maximum delta is 0.007346125493512 Root 7 not converged, maximum delta is 0.145037733751398 Root 8 not converged, maximum delta is 0.039978531374185 Root 9 not converged, maximum delta is 0.136980580115588 Root 10 not converged, maximum delta is 0.038939544173249 Excitation Energies [eV] at current iteration: Root 1 : 3.482321865123403 Change is -0.001303428392611 Root 2 : 4.299941964235051 Change is -0.011434533138635 Root 3 : 4.562141730323734 Change is -0.003936189827848 Root 4 : 4.718809109375518 Change is -0.020163153211488 Root 5 : 4.781803448622626 Change is -0.005582575153371 Root 6 : 4.885411096872341 Change is -0.002152452001963 Root 7 : 4.910277257246572 Change is -0.003492121191913 Root 8 : 4.914824732741371 Change is -0.004154531895941 Root 9 : 4.917183936433222 Change is -0.004655389655329 Root 10 : 4.974237924729872 Change is -0.003469342510791 Iteration 4 Dimension 100 NMult 100 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 5 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 5 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. Root 1 has converged. Root 2 not converged, maximum delta is 0.002149527507883 Root 3 not converged, maximum delta is 0.001194514690321 Root 4 not converged, maximum delta is 0.005105896714219 Root 5 not converged, maximum delta is 0.003415303661042 Root 6 not converged, maximum delta is 0.002734640503474 Root 7 not converged, maximum delta is 0.034717497681744 Root 8 not converged, maximum delta is 0.032748571067113 Root 9 not converged, maximum delta is 0.033307624686783 Root 10 not converged, maximum delta is 0.008520860353287 Excitation Energies [eV] at current iteration: Root 1 : 3.482124377003816 Change is -0.000197488119587 Root 2 : 4.298353847941654 Change is -0.001588116293397 Root 3 : 4.561482794384917 Change is -0.000658935938818 Root 4 : 4.716019390930298 Change is -0.002789718445219 Root 5 : 4.781026066723913 Change is -0.000777381898713 Root 6 : 4.885022657343948 Change is -0.000388439528393 Root 7 : 4.909462983833643 Change is -0.000814273412930 Root 8 : 4.914120016721773 Change is -0.000704716019598 Root 9 : 4.916388685919442 Change is -0.000795250513781 Root 10 : 4.973596482368403 Change is -0.000641442361469 Iteration 5 Dimension 118 NMult 118 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 5 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 2 NSing= 2. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 5 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 2 NSing= 2. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001341752060144 Root 5 has converged. Root 6 not converged, maximum delta is 0.001628333580989 Root 7 not converged, maximum delta is 0.004570584611078 Root 8 not converged, maximum delta is 0.005994060205278 Root 9 not converged, maximum delta is 0.004688021350925 Root 10 not converged, maximum delta is 0.001938739510406 Excitation Energies [eV] at current iteration: Root 1 : 3.482122644070453 Change is -0.000001732933363 Root 2 : 4.298221506106295 Change is -0.000132341835358 Root 3 : 4.561418700027613 Change is -0.000064094357303 Root 4 : 4.715679140439003 Change is -0.000340250491296 Root 5 : 4.780927536438905 Change is -0.000098530285008 Root 6 : 4.884954562654984 Change is -0.000068094688963 Root 7 : 4.909321970088056 Change is -0.000141013745586 Root 8 : 4.914002981471940 Change is -0.000117035249833 Root 9 : 4.916237599850925 Change is -0.000151086068516 Root 10 : 4.973481464463377 Change is -0.000115017905026 Iteration 6 Dimension 130 NMult 130 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 3 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 3 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. NMat= 4 NSing= 4. NMat= 4 NSing= 4. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.482121242729388 Change is -0.000001401341065 Root 2 : 4.298219446386366 Change is -0.000002059719931 Root 3 : 4.561416211051603 Change is -0.000002488976010 Root 4 : 4.715637275114981 Change is -0.000041865324022 Root 5 : 4.780924661613033 Change is -0.000002874825872 Root 6 : 4.884947265440070 Change is -0.000007297214914 Root 7 : 4.909312026003346 Change is -0.000009944084711 Root 8 : 4.913991163030500 Change is -0.000011818441440 Root 9 : 4.916219418511770 Change is -0.000018181339155 Root 10 : 4.973466428312414 Change is -0.000015036150963 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.1168 0.0401 0.0355 0.0014 2 -0.4516 -0.4462 0.3413 0.0547 3 0.0114 0.1444 -0.0093 0.0024 4 -1.3561 -0.0528 -0.0882 0.2137 5 -0.6101 0.0767 -0.1412 0.0466 6 0.4426 -0.1398 0.0518 0.0261 7 -0.0809 -0.0605 0.0341 0.0014 8 -0.4203 0.0815 0.0121 0.0221 9 -0.1979 -0.2174 -0.0416 0.0106 10 0.1034 0.1340 0.0551 0.0039 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 -0.0154 -0.0063 -0.0047 0.0016 2 0.0693 0.0646 -0.0448 0.0464 3 0.0039 -0.0248 0.0033 0.0026 4 0.2194 0.0122 0.0133 0.1864 5 0.1048 -0.0115 0.0301 0.0456 6 -0.0745 0.0175 -0.0107 0.0222 7 0.0146 0.0137 0.0018 0.0015 8 0.0722 -0.0182 -0.0019 0.0205 9 0.0330 0.0385 0.0066 0.0097 10 -0.0226 -0.0253 -0.0086 0.0045 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.2963 0.1583 -0.1213 2 0.2353 0.7137 0.7843 3 -0.1649 0.7691 0.8205 4 0.3137 -0.2760 0.0600 5 0.5616 0.6692 0.2472 6 -0.0129 -0.0169 -0.2925 7 0.1735 -0.0104 0.0913 8 -0.3576 0.1362 0.1418 9 0.1686 -0.1992 0.1710 10 0.1912 -0.1559 -0.5365 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 -0.0046 -0.0010 0.0006 -9.2225 2 0.0163 0.0461 -0.0351 40.7335 3 -0.0006 -0.0191 0.0027 -23.9574 4 0.0688 -0.0034 0.0008 90.1047 5 0.0589 -0.0077 0.0074 78.6425 6 0.0010 -0.0003 0.0031 4.9959 7 0.0025 -0.0001 0.0002 3.3328 8 -0.0258 -0.0025 -0.0003 -37.2968 9 0.0056 -0.0077 0.0011 -1.2820 10 -0.0043 0.0039 0.0046 5.4794 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0346 0.0064 -0.0043 -8.6427 2 -0.1062 -0.3184 0.2677 37.0049 3 -0.0019 0.1110 -0.0077 -23.9247 4 -0.4254 0.0146 -0.0053 98.0901 5 -0.3427 0.0513 -0.0349 76.8993 6 -0.0057 0.0024 -0.0152 4.3685 7 -0.0140 0.0006 0.0031 2.4240 8 0.1503 0.0111 0.0017 -38.4465 9 -0.0334 0.0433 -0.0071 -0.6613 10 0.0198 -0.0209 -0.0296 7.2330 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 -0.0018 -0.0003 -0.0002 0.0015 2 -0.0313 -0.0288 -0.0153 0.0503 3 0.0000 -0.0036 0.0000 0.0024 4 -0.2975 -0.0006 -0.0012 0.1995 5 -0.0640 -0.0009 -0.0042 0.0461 6 -0.0330 -0.0024 -0.0006 0.0240 7 -0.0012 -0.0008 0.0001 0.0013 8 -0.0304 -0.0015 0.0000 0.0212 9 -0.0065 -0.0084 -0.0003 0.0101 10 -0.0023 -0.0034 -0.0005 0.0041 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 3.4821 eV 356.06 nm f=0.0014 102 ->103 0.68807 This state for optimization and/or second-order correction. Total Energy, E(RPA) = -1816.13614240 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 4.2982 eV 288.45 nm f=0.0547 100 ->103 -0.23153 101 ->103 0.59413 102 ->107 0.10205 Excited State 3: Singlet-A 4.5614 eV 271.81 nm f=0.0024 101 ->103 -0.10523 102 ->104 0.60663 102 ->105 0.20777 102 ->107 0.20460 Excited State 4: Singlet-A 4.7156 eV 262.92 nm f=0.2137 100 ->103 0.61646 101 ->103 0.22542 Excited State 5: Singlet-A 4.7809 eV 259.33 nm f=0.0466 102 ->105 -0.45184 102 ->107 0.49594 Excited State 6: Singlet-A 4.8849 eV 253.81 nm f=0.0261 101 ->104 0.32922 101 ->107 0.11788 102 ->104 -0.24849 102 ->105 0.39531 102 ->107 0.29411 102 ->108 0.12974 Excited State 7: Singlet-A 4.9093 eV 252.55 nm f=0.0014 98 ->103 0.18783 99 ->103 0.61999 101 ->104 -0.19466 Excited State 8: Singlet-A 4.9140 eV 252.31 nm f=0.0221 97 ->103 -0.10325 99 ->103 0.17740 100 ->103 0.11273 100 ->104 -0.11118 101 ->104 0.46057 101 ->105 0.14243 101 ->107 0.12108 102 ->104 0.13618 102 ->105 -0.25488 102 ->107 -0.21863 Excited State 9: Singlet-A 4.9162 eV 252.19 nm f=0.0106 97 ->103 -0.12786 98 ->103 0.64068 99 ->103 -0.20918 Excited State 10: Singlet-A 4.9735 eV 249.29 nm f=0.0039 102 ->106 0.65518 102 ->108 0.19906 Leave Link 914 at Sat Jan 19 02:55:44 2008, MaxMem= 6291456 cpu: 20230.0 (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.85275 -88.81843 -14.38339 -10.29422 -10.20492 Alpha occ. eigenvalues -- -10.19913 -10.18780 -10.18063 -10.17713 -10.17477 Alpha occ. eigenvalues -- -10.17465 -10.17139 -10.17022 -10.16844 -10.16559 Alpha occ. eigenvalues -- -10.16340 -10.16214 -10.16105 -10.15746 -10.15636 Alpha occ. eigenvalues -- -10.15410 -10.15367 -10.15164 -10.15083 -7.93141 Alpha occ. eigenvalues -- -7.89671 -5.89507 -5.89013 -5.88741 -5.86090 Alpha occ. eigenvalues -- -5.85501 -5.85275 -4.54907 -2.64313 -2.63414 Alpha occ. eigenvalues -- -2.63207 -0.97202 -0.87083 -0.86633 -0.86401 Alpha occ. eigenvalues -- -0.81641 -0.79457 -0.76929 -0.76194 -0.75951 Alpha occ. eigenvalues -- -0.75330 -0.75116 -0.72852 -0.69554 -0.68417 Alpha occ. eigenvalues -- -0.63431 -0.63305 -0.62688 -0.61077 -0.60827 Alpha occ. eigenvalues -- -0.60547 -0.56648 -0.54837 -0.54626 -0.53702 Alpha occ. eigenvalues -- -0.51110 -0.49933 -0.49388 -0.49294 -0.48474 Alpha occ. eigenvalues -- -0.47578 -0.47178 -0.46785 -0.45513 -0.45369 Alpha occ. eigenvalues -- -0.45230 -0.44876 -0.44252 -0.43987 -0.43712 Alpha occ. eigenvalues -- -0.43491 -0.43182 -0.41684 -0.41573 -0.40341 Alpha occ. eigenvalues -- -0.38502 -0.37519 -0.37238 -0.36854 -0.36558 Alpha occ. eigenvalues -- -0.36196 -0.35917 -0.35471 -0.34929 -0.34398 Alpha occ. eigenvalues -- -0.33790 -0.33185 -0.26874 -0.26101 -0.25745 Alpha occ. eigenvalues -- -0.25502 -0.25001 -0.24512 -0.24345 -0.23955 Alpha occ. eigenvalues -- -0.22554 -0.21263 Alpha virt. eigenvalues -- -0.04288 -0.01748 -0.01183 -0.00989 -0.00511 Alpha virt. eigenvalues -- 0.00140 0.00784 0.00882 0.01180 0.03543 Alpha virt. eigenvalues -- 0.07323 0.08450 0.11427 0.12228 0.12804 Alpha virt. eigenvalues -- 0.13587 0.13942 0.14685 0.15054 0.15684 Alpha virt. eigenvalues -- 0.16024 0.16528 0.17110 0.17599 0.17926 Alpha virt. eigenvalues -- 0.18370 0.18666 0.18827 0.19754 0.20337 Alpha virt. eigenvalues -- 0.20483 0.21136 0.21245 0.21612 0.21871 Alpha virt. eigenvalues -- 0.22933 0.23066 0.23340 0.24231 0.24722 Alpha virt. eigenvalues -- 0.25060 0.26032 0.26861 0.30261 0.30426 Alpha virt. eigenvalues -- 0.30985 0.31735 0.32270 0.32555 0.33753 Alpha virt. eigenvalues -- 0.33991 0.34363 0.35168 0.35396 0.35841 Alpha virt. eigenvalues -- 0.36679 0.37459 0.39012 0.40058 0.40650 Alpha virt. eigenvalues -- 0.41385 0.43731 0.44561 0.45018 0.46622 Alpha virt. eigenvalues -- 0.47712 0.49028 0.49271 0.50942 0.51126 Alpha virt. eigenvalues -- 0.51985 0.53136 0.53201 0.53462 0.54138 Alpha virt. eigenvalues -- 0.54536 0.55638 0.56188 0.57004 0.57690 Alpha virt. eigenvalues -- 0.57827 0.58155 0.58870 0.59244 0.60034 Alpha virt. eigenvalues -- 0.60389 0.60603 0.60777 0.60894 0.61593 Alpha virt. eigenvalues -- 0.61722 0.61991 0.62457 0.62895 0.63145 Alpha virt. eigenvalues -- 0.63412 0.63883 0.64029 0.64556 0.64928 Alpha virt. eigenvalues -- 0.65319 0.65620 0.66406 0.66640 0.66868 Alpha virt. eigenvalues -- 0.67272 0.67437 0.68288 0.69277 0.69574 Alpha virt. eigenvalues -- 0.71316 0.71558 0.72472 0.73946 0.74945 Alpha virt. eigenvalues -- 0.76026 0.77491 0.79166 0.80875 0.82089 Alpha virt. eigenvalues -- 0.83374 0.84877 0.86443 0.87505 0.88486 Alpha virt. eigenvalues -- 0.89473 0.89792 0.90461 0.91380 0.91652 Alpha virt. eigenvalues -- 0.92051 0.93171 0.93676 0.93733 0.93944 Alpha virt. eigenvalues -- 0.94203 0.94612 0.94945 0.95760 0.96369 Alpha virt. eigenvalues -- 0.97571 0.98097 0.98504 0.98851 0.99314 Alpha virt. eigenvalues -- 0.99704 0.99931 1.00554 1.01039 1.02059 Alpha virt. eigenvalues -- 1.02160 1.02978 1.03966 1.04089 1.05163 Alpha virt. eigenvalues -- 1.06096 1.06478 1.07208 1.08164 1.09388 Alpha virt. eigenvalues -- 1.11094 1.11909 1.12029 1.12554 1.13935 Alpha virt. eigenvalues -- 1.15533 1.16145 1.16926 1.17665 1.17882 Alpha virt. eigenvalues -- 1.19944 1.20300 1.21844 1.22302 1.25199 Alpha virt. eigenvalues -- 1.26107 1.26675 1.27426 1.28071 1.29410 Alpha virt. eigenvalues -- 1.32602 1.35244 1.37853 1.39526 1.40107 Alpha virt. eigenvalues -- 1.41135 1.42400 1.45703 1.46481 1.47166 Alpha virt. eigenvalues -- 1.48194 1.48474 1.49221 1.49934 1.50933 Alpha virt. eigenvalues -- 1.51398 1.52109 1.52474 1.53020 1.53401 Alpha virt. eigenvalues -- 1.53947 1.54506 1.55646 1.56454 1.58691 Alpha virt. eigenvalues -- 1.60061 1.64561 1.66970 1.70702 1.71267 Alpha virt. eigenvalues -- 1.72149 1.74585 1.76862 1.78736 1.79561 Alpha virt. eigenvalues -- 1.80688 1.82198 1.82937 1.83193 1.84362 Alpha virt. eigenvalues -- 1.86270 1.88269 1.90277 1.92462 1.94545 Alpha virt. eigenvalues -- 1.95740 1.99484 1.99802 2.02057 2.04012 Alpha virt. eigenvalues -- 2.05396 2.06321 2.06984 2.08069 2.09413 Alpha virt. eigenvalues -- 2.10327 2.10641 2.11665 2.12672 2.12987 Alpha virt. eigenvalues -- 2.13291 2.14485 2.15043 2.15460 2.16410 Alpha virt. eigenvalues -- 2.17705 2.18286 2.18508 2.19084 2.19653 Alpha virt. eigenvalues -- 2.20241 2.20817 2.21980 2.22495 2.23790 Alpha virt. eigenvalues -- 2.24497 2.25100 2.25326 2.26240 2.28191 Alpha virt. eigenvalues -- 2.30427 2.32135 2.33495 2.34546 2.35640 Alpha virt. eigenvalues -- 2.35987 2.38104 2.39627 2.39784 2.40103 Alpha virt. eigenvalues -- 2.49465 2.49885 2.56661 2.57153 2.59863 Alpha virt. eigenvalues -- 2.61061 2.62020 2.63962 2.65224 2.66140 Alpha virt. eigenvalues -- 2.67904 2.68716 2.70362 2.70577 2.72010 Alpha virt. eigenvalues -- 2.72918 2.73721 2.76776 2.78126 2.80597 Alpha virt. eigenvalues -- 2.83134 2.83237 2.84402 2.86428 2.87832 Alpha virt. eigenvalues -- 2.88849 2.89069 2.91049 2.93530 2.94217 Alpha virt. eigenvalues -- 2.94734 3.07351 3.07522 3.09142 3.53045 Alpha virt. eigenvalues -- 3.57533 3.59825 6.31731 6.45820 6.97456 Alpha virt. eigenvalues -- 35.01049 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.85275 -88.81843 -14.38339 -10.29422 -10.20492 1 1 H 1S -0.00001 0.00003 -0.00001 -0.00008 0.00004 2 2S -0.00005 0.00022 0.00017 -0.00049 0.00031 3 2 H 1S 0.00000 0.00000 -0.00004 -0.00002 0.00000 4 2S 0.00001 -0.00003 -0.00008 0.00003 -0.00010 5 3 C 1S 0.00000 0.00000 -0.00002 0.00000 -0.00001 6 2S 0.00001 -0.00002 -0.00014 0.00003 -0.00006 7 2PX 0.00000 -0.00001 -0.00002 0.00006 -0.00004 8 2PY 0.00000 0.00000 0.00002 -0.00001 0.00002 9 2PZ 0.00000 -0.00001 -0.00003 0.00000 0.00000 10 3S -0.00009 0.00024 0.00073 -0.00042 0.00076 11 3PX -0.00011 0.00044 -0.00043 -0.00133 0.00053 12 3PY -0.00006 0.00019 0.00047 -0.00033 0.00054 13 3PZ -0.00008 0.00031 0.00038 -0.00064 0.00044 14 4D 0 0.00000 0.00000 -0.00002 0.00000 -0.00002 15 4D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 16 4D-1 0.00000 0.00001 0.00006 0.00000 0.00001 17 4D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 18 4D-2 0.00000 0.00000 -0.00006 -0.00001 -0.00001 19 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 20 2S 0.00000 0.00001 -0.00001 -0.00002 0.00004 21 2PX 0.00000 0.00001 0.00003 -0.00003 0.00003 22 2PY 0.00000 0.00000 0.00002 0.00000 0.00001 23 2PZ 0.00000 0.00000 0.00004 -0.00001 0.00001 24 3S 0.00010 -0.00042 0.00072 0.00090 -0.00068 25 3PX -0.00007 0.00022 0.00009 -0.00064 0.00032 26 3PY 0.00002 -0.00004 0.00002 -0.00006 -0.00022 27 3PZ -0.00001 0.00003 0.00000 -0.00026 0.00001 28 4D 0 0.00000 0.00000 0.00001 -0.00001 0.00001 29 4D+1 0.00000 0.00000 0.00001 0.00001 0.00000 30 4D-1 0.00000 0.00000 0.00001 -0.00001 0.00000 31 4D+2 0.00000 -0.00001 -0.00001 0.00002 -0.00001 32 4D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 33 5 H 1S -0.00001 0.00004 -0.00010 -0.00009 0.00006 34 2S 0.00016 -0.00072 0.00051 0.00124 -0.00043 35 6 C 1S 0.00000 0.00001 0.00002 0.00000 0.00015 36 2S -0.00001 0.00000 0.00004 -0.00004 0.00037 37 2PX -0.00001 0.00003 0.00004 -0.00008 0.00005 38 2PY 0.00000 -0.00001 -0.00018 0.00003 0.00003 39 2PZ 0.00000 0.00002 0.00003 0.00001 -0.00003 40 3S 0.00030 -0.00072 -0.00117 0.00284 -0.00279 41 3PX 0.00019 -0.00076 0.00039 0.00159 -0.00107 42 3PY 0.00015 -0.00049 0.00061 0.00182 -0.00091 43 3PZ 0.00017 -0.00070 0.00009 0.00188 -0.00086 44 4D 0 0.00000 -0.00001 0.00004 0.00001 0.00003 45 4D+1 0.00000 -0.00002 0.00010 0.00005 -0.00004 46 4D-1 0.00001 -0.00003 -0.00004 0.00008 -0.00006 47 4D+2 0.00000 0.00001 0.00008 -0.00003 0.00002 48 4D-2 0.00000 -0.00002 0.00015 0.00004 0.00001 49 7 C 1S 0.00000 0.00000 0.00001 -0.00001 0.00001 50 2S 0.00000 -0.00001 0.00005 -0.00003 0.00003 51 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 52 2PY 0.00000 0.00000 -0.00006 0.00002 -0.00003 53 2PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 54 3S -0.00008 0.00024 -0.00031 -0.00026 0.00010 55 3PX 0.00002 -0.00014 0.00089 0.00002 0.00006 56 3PY -0.00005 0.00008 0.00045 -0.00035 0.00004 57 3PZ -0.00002 0.00002 0.00052 -0.00021 -0.00013 58 4D 0 0.00000 0.00000 0.00000 -0.00001 0.00001 59 4D+1 0.00000 0.00000 0.00001 0.00000 0.00002 60 4D-1 0.00000 0.00000 0.00000 0.00001 -0.00001 61 4D+2 0.00000 0.00000 -0.00002 0.00000 -0.00002 62 4D-2 0.00000 0.00000 0.00001 -0.00001 0.00001 63 8 H 1S 0.00000 0.00000 -0.00008 0.00001 0.00000 64 2S 0.00000 0.00004 -0.00045 0.00004 -0.00003 65 9 H 1S 0.00001 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0.000000 0.000017 0.000000 3 C 0.000133 0.000000 0.000879 0.000000 0.006343 -0.000017 4 C 0.000001 0.000000 0.007946 0.000000 0.000052 -0.000002 5 H 0.005277 0.000000 -0.000453 0.000000 -0.014110 0.000001 6 C 0.000359 0.000000 0.013722 0.000000 -0.076153 -0.000038 7 C -0.000089 0.000000 -0.068607 0.000000 0.007134 0.000213 8 H 0.000001 0.000000 -0.009542 0.000000 -0.000164 0.000000 9 H 0.000000 0.011357 0.000000 0.001466 0.000000 0.000000 10 H 0.000000 0.000612 0.000000 0.007739 0.000000 0.000000 11 H -0.039236 0.000000 -0.000007 0.000000 -0.008735 0.008698 12 C 0.000000 -0.013480 0.000000 -0.063938 0.000000 0.000000 13 C 0.000000 -0.066806 0.000000 -0.021332 0.000000 0.000000 14 C -0.054513 0.000000 -0.054453 0.000000 0.368260 0.001113 15 H -0.032926 0.000000 -0.000001 0.000000 0.005868 0.000238 16 C 0.000743 0.000000 0.350646 0.000000 -0.051445 0.002978 17 S -0.081383 0.000162 0.000000 0.000001 0.003702 -0.000009 18 Hg 0.005384 -0.039085 0.000000 0.008037 0.000035 0.000000 19 C -0.000001 0.524506 0.000000 -0.021948 0.000000 0.000000 20 C 0.299409 0.000000 -0.000093 0.000000 -0.048700 -0.015291 21 H 0.000000 0.009648 0.000000 -0.064064 0.000000 0.000000 22 C 0.000000 0.002989 0.000000 0.563821 0.000000 0.000000 23 C 0.328969 0.000004 -0.000006 0.000000 -0.035385 -0.000022 24 S -0.089408 -0.000015 -0.000014 -0.000012 -0.013440 0.000000 25 N 6.851408 0.000000 0.000262 0.000000 0.300100 -0.000080 26 C 0.000000 4.917355 0.000000 0.531329 0.000000 0.000000 27 H 0.000262 0.000000 0.672335 0.000000 -0.020774 0.000590 28 C 0.000000 0.531329 0.000000 4.796760 0.000000 0.000000 29 C 0.300100 0.000000 -0.020774 0.000000 5.053354 -0.000310 30 H -0.000080 0.000000 0.000590 0.000000 -0.000310 0.639208 31 H -0.032378 0.000000 0.000375 0.000000 0.369700 0.000026 32 H 0.000000 0.363678 0.000000 -0.069302 0.000000 0.000000 33 H 0.000000 -0.058822 0.000000 0.377988 0.000000 0.000000 34 C -0.065926 0.000000 0.000124 0.000000 -0.005795 -0.053292 35 C -0.003431 0.000000 0.000594 0.000000 -0.000330 0.356287 36 H -0.040903 0.000000 0.010797 0.000000 0.355752 -0.000307 37 H 0.000519 0.000000 0.000000 0.000000 0.000055 -0.000337 38 C 0.002106 0.000000 0.000002 0.000000 -0.000483 0.009979 39 C -0.000027 0.000000 0.000077 0.000000 -0.000114 -0.058122 40 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.007509 41 C 0.000128 0.000000 -0.000001 0.000000 -0.000003 0.000883 42 C 0.000002 0.000000 0.000002 0.000000 0.000014 0.006405 43 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000043 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000349 31 32 33 34 35 36 1 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000004 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000048 0.000000 0.000000 0.000000 0.000003 -0.000146 4 C 0.000043 0.000000 0.000000 0.000001 0.000000 -0.000007 5 H 0.000621 0.000000 0.000000 0.000040 -0.000002 0.000239 6 C -0.005610 0.000000 0.000000 0.000272 -0.000011 0.007908 7 C -0.000230 0.000000 0.000000 -0.000007 -0.000068 -0.000106 8 H 0.000003 0.000000 0.000000 0.000000 -0.000002 -0.000003 9 H 0.000000 -0.000473 0.000054 0.000000 0.000000 0.000000 10 H 0.000000 0.000049 -0.000301 0.000000 0.000000 0.000000 11 H 0.000219 0.000000 0.000000 -0.040579 -0.008730 -0.001929 12 C 0.000000 0.012259 0.000290 0.000000 0.000000 0.000000 13 C 0.000000 0.001676 0.008113 0.000000 0.000000 0.000000 14 C -0.020575 0.000000 0.000000 -0.001754 -0.000344 -0.041342 15 H -0.000216 0.000000 0.000000 -0.023401 0.003794 0.000209 16 C 0.000492 0.000000 0.000000 -0.000264 -0.001365 -0.009301 17 S 0.000450 0.000050 0.000000 -0.004926 -0.000192 -0.000009 18 Hg -0.000158 -0.017122 -0.000646 0.000134 0.000019 -0.000017 19 C 0.000000 -0.065068 0.008086 0.000000 0.000000 0.000000 20 C 0.005484 0.000000 0.000000 0.364790 -0.052975 -0.006284 21 H 0.000000 -0.000607 -0.013075 0.000000 0.000000 0.000000 22 C 0.000000 0.009548 -0.064855 0.000000 0.000000 0.000000 23 C -0.006724 0.000001 0.000000 -0.001771 -0.000249 0.004586 24 S 0.022402 0.000021 0.000000 -0.000127 0.000003 0.002460 25 N -0.032378 0.000000 0.000000 -0.065926 -0.003431 -0.040903 26 C 0.000000 0.363678 -0.058822 0.000000 0.000000 0.000000 27 H 0.000375 0.000000 0.000000 0.000124 0.000594 0.010797 28 C 0.000000 -0.069302 0.377988 0.000000 0.000000 0.000000 29 C 0.369700 0.000000 0.000000 -0.005795 -0.000330 0.355752 30 H 0.000026 0.000000 0.000000 -0.053292 0.356287 -0.000307 31 H 0.482348 0.000000 0.000000 0.000098 0.000073 -0.032575 32 H 0.000000 0.673301 -0.011340 0.000000 0.000000 0.000000 33 H 0.000000 -0.011340 0.651201 0.000000 0.000000 0.000000 34 C 0.000098 0.000000 0.000000 4.721000 0.545582 0.012200 35 C 0.000073 0.000000 0.000000 0.545582 4.971839 0.003924 36 H -0.032575 0.000000 0.000000 0.012200 0.003924 0.564774 37 H 0.000000 0.000000 0.000000 -0.055518 0.009727 -0.000003 38 C -0.000016 0.000000 0.000000 0.533025 -0.034072 0.000750 39 C 0.000002 0.000000 0.000000 -0.018583 0.508321 0.000054 40 H 0.000000 0.000000 0.000000 0.005421 -0.050853 -0.000004 41 C -0.000004 0.000000 0.000000 -0.010353 -0.055356 -0.000136 42 C 0.000000 0.000000 0.000000 -0.051224 -0.010422 -0.000041 43 H 0.000000 0.000000 0.000000 0.007238 0.000440 -0.000001 44 H 0.000000 0.000000 0.000000 0.001759 0.006970 0.000000 37 38 39 40 41 42 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000150 0.006863 0.000101 -0.000004 -0.000163 -0.000015 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000001 0.000095 0.000005 0.000000 -0.000001 0.000001 15 H 0.001703 -0.006348 -0.000255 0.000004 -0.000064 0.000026 16 C 0.000000 -0.000003 -0.000032 -0.000004 0.000000 0.000000 17 S 0.005631 -0.001975 0.000004 0.000000 0.000287 -0.000008 18 Hg 0.000470 0.000295 -0.000002 0.000000 -0.000016 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C -0.011557 -0.061766 0.006559 -0.000211 0.006591 0.000249 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000006 0.001365 0.000006 0.000000 0.000014 -0.000001 24 S -0.000010 -0.000067 0.000000 0.000000 -0.000002 0.000000 25 N 0.000519 0.002106 -0.000027 0.000002 0.000128 0.000002 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000002 0.000077 0.000000 -0.000001 0.000002 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000055 -0.000483 -0.000114 0.000000 -0.000003 0.000014 30 H -0.000337 0.009979 -0.058122 -0.007509 0.000883 0.006405 31 H 0.000000 -0.000016 0.000002 0.000000 -0.000004 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 C -0.055518 0.533025 -0.018583 0.005421 -0.010353 -0.051224 35 C 0.009727 -0.034072 0.508321 -0.050853 -0.055356 -0.010422 36 H -0.000003 0.000750 0.000054 -0.000004 -0.000136 -0.000041 37 H 0.623169 0.365369 0.000913 0.000033 -0.062731 0.009988 38 C 0.365369 4.933247 -0.057107 0.000824 0.538304 -0.009143 39 C 0.000913 -0.057107 4.868138 0.375741 -0.016833 0.535069 40 H 0.000033 0.000824 0.375741 0.617222 0.006321 -0.050569 41 C -0.062731 0.538304 -0.016833 0.006321 4.750535 0.571582 42 C 0.009988 -0.009143 0.535069 -0.050569 0.571582 4.825995 43 H -0.012173 -0.059092 0.007962 -0.000273 0.380102 -0.065086 44 H -0.000560 0.009905 -0.061246 -0.008559 -0.057997 0.366772 43 44 1 H 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000005 -0.000001 12 C 0.000000 0.000000 13 C 0.000000 0.000000 14 C 0.000000 0.000000 15 H -0.000003 0.000000 16 C 0.000000 0.000000 17 S -0.000002 0.000000 18 Hg 0.000000 0.000000 19 C 0.000000 0.000000 20 C -0.000225 0.000014 21 H 0.000000 0.000000 22 C 0.000000 0.000000 23 C 0.000001 0.000000 24 S 0.000000 0.000000 25 N 0.000004 0.000000 26 C 0.000000 0.000000 27 H 0.000000 0.000000 28 C 0.000000 0.000000 29 C 0.000000 0.000000 30 H 0.000043 -0.000349 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 H 0.000000 0.000000 34 C 0.007238 0.001759 35 C 0.000440 0.006970 36 H -0.000001 0.000000 37 H -0.012173 -0.000560 38 C -0.059092 0.009905 39 C 0.007962 -0.061246 40 H -0.000273 -0.008559 41 C 0.380102 -0.057997 42 C -0.065086 0.366772 43 H 0.645618 -0.014098 44 H -0.014098 0.652158 Mulliken atomic charges: 1 1 H 0.112844 2 H 0.110275 3 C -0.083981 4 C -0.133306 5 H 0.122363 6 C -0.171893 7 C -0.078884 8 H 0.112119 9 H 0.114437 10 H 0.105312 11 H 0.176787 12 C -0.182182 13 C -0.065985 14 C 0.161088 15 H 0.202818 16 C -0.203540 17 S -0.083322 18 Hg 0.286992 19 C -0.005909 20 C -0.220762 21 H 0.100640 22 C -0.134883 23 C -0.013486 24 S -0.207767 25 N -0.354511 26 C -0.183432 27 H 0.095980 28 C -0.046544 29 C -0.194214 30 H 0.109023 31 H 0.216198 32 H 0.103330 33 H 0.103308 34 C 0.141833 35 C -0.189175 36 H 0.169456 37 H 0.125155 38 C -0.172056 39 C -0.090632 40 H 0.112421 41 C -0.051087 42 C -0.129600 43 H 0.109540 44 H 0.105232 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C 0.028863 4 C -0.023032 5 H 0.000000 6 C -0.049530 7 C 0.033236 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.067745 13 C 0.039327 14 C 0.161088 15 H 0.000000 16 C -0.107559 17 S -0.083322 18 Hg 0.286992 19 C -0.005909 20 C 0.158843 21 H 0.000000 22 C -0.034244 23 C -0.013486 24 S -0.207767 25 N -0.354511 26 C -0.080102 27 H 0.000000 28 C 0.056764 29 C 0.191439 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 C 0.141833 35 C -0.080152 36 H 0.000000 37 H 0.000000 38 C -0.046900 39 C 0.021789 40 H 0.000000 41 C 0.058453 42 C -0.024368 43 H 0.000000 44 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 15607.0448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9625 Y= 1.1748 Z= -0.1654 Tot= 2.2932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -148.2249 YY= -165.7242 ZZ= -178.3948 XY= -1.7128 XZ= 0.7188 YZ= 5.1831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.8898 YY= -1.6096 ZZ= -14.2802 XY= -1.7128 XZ= 0.7188 YZ= 5.1831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -237.8093 YYY= 41.4263 ZZZ= -60.9224 XYY= -83.1627 XXY= 1.3054 XXZ= 26.2348 XZZ= -91.1944 YZZ= 8.5378 YYZ= -16.5669 XYZ= 25.9844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-14737.9346 YYYY= -4323.8196 ZZZZ= -786.2811 XXXY= -185.8733 XXXZ= 89.2183 YYYX= -54.5430 YYYZ= 148.3317 ZZZX= 148.6248 ZZZY= -12.9119 XXYY= -3165.3344 XXZZ= -2884.9460 YYZZ= -896.0037 XXYZ= 34.5785 YYXZ= 30.6797 ZZXY= -16.9835 N-N= 2.493783990507D+03 E-N=-9.212908360700D+03 KE= 1.709780170162D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.85275 121.11598 2 (A)--O -88.81843 121.11647 3 (A)--O -14.38339 22.05057 4 (A)--O -10.29422 15.96163 5 (A)--O -10.20492 15.95394 6 (A)--O -10.19913 15.95368 7 (A)--O -10.18780 15.95477 8 (A)--O -10.18063 15.95274 9 (A)--O -10.17713 15.95548 10 (A)--O -10.17477 15.95508 11 (A)--O -10.17465 15.95495 12 (A)--O -10.17139 15.95257 13 (A)--O -10.17022 15.95413 14 (A)--O -10.16844 15.95341 15 (A)--O -10.16559 15.95236 16 (A)--O -10.16340 15.95069 17 (A)--O -10.16214 15.95047 18 (A)--O -10.16105 15.94997 19 (A)--O -10.15746 15.95246 20 (A)--O -10.15636 15.94838 21 (A)--O -10.15410 15.95055 22 (A)--O -10.15367 15.95008 23 (A)--O -10.15164 15.94879 24 (A)--O -10.15083 15.95019 25 (A)--O -7.93141 18.63118 26 (A)--O -7.89671 18.63330 27 (A)--O -5.89507 17.48988 28 (A)--O -5.89013 17.50246 29 (A)--O -5.88741 17.51580 30 (A)--O -5.86090 17.48923 31 (A)--O -5.85501 17.51603 32 (A)--O -5.85275 17.50886 33 (A)--O -4.54907 1.99175 34 (A)--O -2.64313 2.64606 35 (A)--O -2.63414 2.64463 36 (A)--O -2.63207 2.64558 37 (A)--O -0.97202 1.78473 38 (A)--O -0.87083 1.52359 39 (A)--O -0.86633 1.53219 40 (A)--O -0.86401 1.52394 41 (A)--O -0.81641 1.79109 42 (A)--O -0.79457 1.54801 43 (A)--O -0.76929 1.68964 44 (A)--O -0.76194 1.65120 45 (A)--O -0.75951 1.61192 46 (A)--O -0.75330 1.60361 47 (A)--O -0.75116 1.62249 48 (A)--O -0.72852 1.67734 49 (A)--O -0.69554 2.14128 50 (A)--O -0.68417 1.80038 51 (A)--O -0.63431 1.48405 52 (A)--O -0.63305 1.48977 53 (A)--O -0.62688 1.50530 54 (A)--O -0.61077 1.47248 55 (A)--O -0.60827 1.51799 56 (A)--O -0.60547 1.49540 57 (A)--O -0.56648 1.48833 58 (A)--O -0.54837 1.14132 59 (A)--O -0.54626 1.13101 60 (A)--O -0.53702 1.14138 61 (A)--O -0.51110 1.60094 62 (A)--O -0.49933 1.42323 63 (A)--O -0.49388 1.62251 64 (A)--O -0.49294 1.50012 65 (A)--O -0.48474 1.82231 66 (A)--O -0.47578 2.14902 67 (A)--O -0.47178 2.28123 68 (A)--O -0.46785 1.73379 69 (A)--O -0.45513 2.39688 70 (A)--O -0.45369 2.67355 71 (A)--O -0.45230 1.93321 72 (A)--O -0.44876 1.55191 73 (A)--O -0.44252 1.51643 74 (A)--O -0.43987 1.49588 75 (A)--O -0.43712 1.54554 76 (A)--O -0.43491 1.38916 77 (A)--O -0.43182 1.66051 78 (A)--O -0.41684 1.37124 79 (A)--O -0.41573 1.42664 80 (A)--O -0.40341 1.67359 81 (A)--O -0.38502 1.47795 82 (A)--O -0.37519 1.38321 83 (A)--O -0.37238 1.26539 84 (A)--O -0.36854 1.10189 85 (A)--O -0.36558 1.38136 86 (A)--O -0.36196 1.31406 87 (A)--O -0.35917 1.54366 88 (A)--O -0.35471 1.51217 89 (A)--O -0.34929 1.55946 90 (A)--O -0.34398 1.53846 91 (A)--O -0.33790 1.51540 92 (A)--O -0.33185 1.48027 93 (A)--O -0.26874 1.52966 94 (A)--O -0.26101 1.26830 95 (A)--O -0.25745 1.30362 96 (A)--O -0.25502 1.17925 97 (A)--O -0.25001 1.32046 98 (A)--O -0.24512 1.15426 99 (A)--O -0.24345 1.15710 100 (A)--O -0.23955 1.54056 101 (A)--O -0.22554 1.77797 102 (A)--O -0.21263 1.94541 103 (A)--V -0.04288 1.37906 104 (A)--V -0.01748 1.46208 105 (A)--V -0.01183 1.26020 106 (A)--V -0.00989 1.37190 107 (A)--V -0.00511 1.37365 108 (A)--V 0.00140 1.07204 109 (A)--V 0.00784 1.34505 110 (A)--V 0.00882 1.37546 111 (A)--V 0.01180 1.37665 112 (A)--V 0.03543 1.21901 113 (A)--V 0.07323 1.37959 114 (A)--V 0.08450 0.72412 115 (A)--V 0.11427 1.34532 116 (A)--V 0.12228 1.06545 117 (A)--V 0.12804 1.01397 118 (A)--V 0.13587 0.95664 119 (A)--V 0.13942 1.76052 120 (A)--V 0.14685 1.00646 121 (A)--V 0.15054 0.85453 122 (A)--V 0.15684 1.16851 123 (A)--V 0.16024 1.16695 124 (A)--V 0.16528 1.36207 125 (A)--V 0.17110 1.12007 126 (A)--V 0.17599 1.11938 127 (A)--V 0.17926 1.06002 128 (A)--V 0.18370 1.11413 129 (A)--V 0.18666 1.18220 130 (A)--V 0.18827 1.08042 131 (A)--V 0.19754 1.27031 132 (A)--V 0.20337 1.03845 133 (A)--V 0.20483 1.17270 134 (A)--V 0.21136 1.35011 135 (A)--V 0.21245 1.33339 136 (A)--V 0.21612 1.26618 137 (A)--V 0.21871 1.33492 138 (A)--V 0.22933 1.07334 139 (A)--V 0.23066 1.27955 140 (A)--V 0.23340 1.27982 141 (A)--V 0.24231 1.33895 142 (A)--V 0.24722 1.45802 143 (A)--V 0.25060 1.38048 144 (A)--V 0.26032 1.44094 145 (A)--V 0.26861 1.52710 146 (A)--V 0.30261 1.57032 147 (A)--V 0.30426 1.50587 148 (A)--V 0.30985 1.52258 149 (A)--V 0.31735 1.58789 150 (A)--V 0.32270 1.55896 151 (A)--V 0.32555 1.60135 152 (A)--V 0.33753 1.54233 153 (A)--V 0.33991 1.60136 154 (A)--V 0.34363 1.44004 155 (A)--V 0.35168 1.72674 156 (A)--V 0.35396 1.65148 157 (A)--V 0.35841 1.69275 158 (A)--V 0.36679 1.71597 159 (A)--V 0.37459 1.71919 160 (A)--V 0.39012 1.66270 161 (A)--V 0.40058 1.90009 162 (A)--V 0.40650 1.94725 163 (A)--V 0.41385 2.00222 164 (A)--V 0.43731 1.95415 165 (A)--V 0.44561 1.84759 166 (A)--V 0.45018 2.05234 167 (A)--V 0.46622 2.09690 168 (A)--V 0.47712 1.94275 169 (A)--V 0.49028 2.03855 170 (A)--V 0.49271 2.07586 171 (A)--V 0.50942 1.97383 172 (A)--V 0.51126 2.13565 173 (A)--V 0.51985 1.91688 174 (A)--V 0.53136 2.14032 175 (A)--V 0.53201 2.05041 176 (A)--V 0.53462 2.11637 177 (A)--V 0.54138 2.03795 178 (A)--V 0.54536 2.06262 179 (A)--V 0.55638 2.27601 180 (A)--V 0.56188 2.15239 181 (A)--V 0.57004 2.28802 182 (A)--V 0.57690 2.28581 183 (A)--V 0.57827 2.34326 184 (A)--V 0.58155 2.15403 185 (A)--V 0.58870 2.36611 186 (A)--V 0.59244 2.09424 187 (A)--V 0.60034 1.98988 188 (A)--V 0.60389 2.02325 189 (A)--V 0.60603 2.13424 190 (A)--V 0.60777 2.17448 191 (A)--V 0.60894 2.05038 192 (A)--V 0.61593 2.17498 193 (A)--V 0.61722 2.11312 194 (A)--V 0.61991 2.06845 195 (A)--V 0.62457 2.09478 196 (A)--V 0.62895 2.16575 197 (A)--V 0.63145 2.13537 198 (A)--V 0.63412 2.34882 199 (A)--V 0.63883 2.22059 200 (A)--V 0.64029 2.23669 201 (A)--V 0.64556 2.17679 202 (A)--V 0.64928 2.20220 203 (A)--V 0.65319 2.30900 204 (A)--V 0.65620 2.27736 205 (A)--V 0.66406 2.44934 206 (A)--V 0.66640 2.32524 207 (A)--V 0.66868 2.18855 208 (A)--V 0.67272 2.24680 209 (A)--V 0.67437 2.33794 210 (A)--V 0.68288 2.27860 211 (A)--V 0.69277 2.25082 212 (A)--V 0.69574 2.30219 213 (A)--V 0.71316 2.22391 214 (A)--V 0.71558 2.28837 215 (A)--V 0.72472 2.35053 216 (A)--V 0.73946 2.36341 217 (A)--V 0.74945 2.29077 218 (A)--V 0.76026 2.35269 219 (A)--V 0.77491 2.25226 220 (A)--V 0.79166 2.39394 221 (A)--V 0.80875 2.39187 222 (A)--V 0.82089 2.30853 223 (A)--V 0.83374 2.29071 224 (A)--V 0.84877 2.40559 225 (A)--V 0.86443 2.38841 226 (A)--V 0.87505 2.41298 227 (A)--V 0.88486 2.60411 228 (A)--V 0.89473 2.65360 229 (A)--V 0.89792 2.59257 230 (A)--V 0.90461 2.68042 231 (A)--V 0.91380 2.60749 232 (A)--V 0.91652 2.63538 233 (A)--V 0.92051 2.66541 234 (A)--V 0.93171 2.51179 235 (A)--V 0.93676 2.54081 236 (A)--V 0.93733 2.60402 237 (A)--V 0.93944 2.66163 238 (A)--V 0.94203 2.67011 239 (A)--V 0.94612 2.72165 240 (A)--V 0.94945 2.79825 241 (A)--V 0.95760 2.61902 242 (A)--V 0.96369 2.62591 243 (A)--V 0.97571 2.61253 244 (A)--V 0.98097 2.56407 245 (A)--V 0.98504 2.72973 246 (A)--V 0.98851 2.61775 247 (A)--V 0.99314 2.58595 248 (A)--V 0.99704 2.77557 249 (A)--V 0.99931 2.74466 250 (A)--V 1.00554 2.72544 251 (A)--V 1.01039 2.59133 252 (A)--V 1.02059 2.69013 253 (A)--V 1.02160 2.58386 254 (A)--V 1.02978 2.62011 255 (A)--V 1.03966 2.69871 256 (A)--V 1.04089 2.76162 257 (A)--V 1.05163 2.80035 258 (A)--V 1.06096 2.53266 259 (A)--V 1.06478 2.67591 260 (A)--V 1.07208 2.72586 261 (A)--V 1.08164 2.72125 262 (A)--V 1.09388 2.63670 263 (A)--V 1.11094 2.63939 264 (A)--V 1.11909 2.44538 265 (A)--V 1.12029 2.62965 266 (A)--V 1.12554 2.65698 267 (A)--V 1.13935 2.49366 268 (A)--V 1.15533 2.49975 269 (A)--V 1.16145 2.58978 270 (A)--V 1.16926 2.51082 271 (A)--V 1.17665 2.56162 272 (A)--V 1.17882 2.55587 273 (A)--V 1.19944 2.54801 274 (A)--V 1.20300 2.55838 275 (A)--V 1.21844 2.68068 276 (A)--V 1.22302 2.65337 277 (A)--V 1.25199 2.68098 278 (A)--V 1.26107 2.48741 279 (A)--V 1.26675 2.46223 280 (A)--V 1.27426 2.44161 281 (A)--V 1.28071 2.58173 282 (A)--V 1.29410 2.65500 283 (A)--V 1.32602 2.78978 284 (A)--V 1.35244 2.64974 285 (A)--V 1.37853 2.73022 286 (A)--V 1.39526 2.59732 287 (A)--V 1.40107 2.59618 288 (A)--V 1.41135 2.62967 289 (A)--V 1.42400 2.63497 290 (A)--V 1.45703 2.82269 291 (A)--V 1.46481 2.72954 292 (A)--V 1.47166 2.68697 293 (A)--V 1.48194 2.69485 294 (A)--V 1.48474 2.70616 295 (A)--V 1.49221 2.71935 296 (A)--V 1.49934 2.77521 297 (A)--V 1.50933 2.76571 298 (A)--V 1.51398 2.77049 299 (A)--V 1.52109 2.85753 300 (A)--V 1.52474 2.72473 301 (A)--V 1.53020 2.74185 302 (A)--V 1.53401 2.79877 303 (A)--V 1.53947 2.78122 304 (A)--V 1.54506 2.77240 305 (A)--V 1.55646 2.78229 306 (A)--V 1.56454 2.85465 307 (A)--V 1.58691 2.84012 308 (A)--V 1.60061 2.99138 309 (A)--V 1.64561 2.98011 310 (A)--V 1.66970 2.95887 311 (A)--V 1.70702 3.28179 312 (A)--V 1.71267 3.42254 313 (A)--V 1.72149 3.25965 314 (A)--V 1.74585 3.79143 315 (A)--V 1.76862 3.72955 316 (A)--V 1.78736 3.19516 317 (A)--V 1.79561 3.23656 318 (A)--V 1.80688 3.28425 319 (A)--V 1.82198 3.25739 320 (A)--V 1.82937 3.32458 321 (A)--V 1.83193 3.22340 322 (A)--V 1.84362 3.41552 323 (A)--V 1.86270 3.39587 324 (A)--V 1.88269 3.37707 325 (A)--V 1.90277 3.70952 326 (A)--V 1.92462 3.35402 327 (A)--V 1.94545 3.32122 328 (A)--V 1.95740 3.53508 329 (A)--V 1.99484 3.37997 330 (A)--V 1.99802 3.52375 331 (A)--V 2.02057 3.60819 332 (A)--V 2.04012 3.61768 333 (A)--V 2.05396 3.59128 334 (A)--V 2.06321 3.56217 335 (A)--V 2.06984 3.50786 336 (A)--V 2.08069 3.61112 337 (A)--V 2.09413 3.62029 338 (A)--V 2.10327 3.72110 339 (A)--V 2.10641 3.67541 340 (A)--V 2.11665 3.63845 341 (A)--V 2.12672 3.59987 342 (A)--V 2.12987 3.73437 343 (A)--V 2.13291 3.50092 344 (A)--V 2.14485 3.37752 345 (A)--V 2.15043 3.38633 346 (A)--V 2.15460 3.61895 347 (A)--V 2.16410 3.75740 348 (A)--V 2.17705 3.60810 349 (A)--V 2.18286 3.80182 350 (A)--V 2.18508 3.64479 351 (A)--V 2.19084 3.61516 352 (A)--V 2.19653 3.47988 353 (A)--V 2.20241 3.66886 354 (A)--V 2.20817 3.78581 355 (A)--V 2.21980 3.79819 356 (A)--V 2.22495 3.67921 357 (A)--V 2.23790 3.62790 358 (A)--V 2.24497 3.81096 359 (A)--V 2.25100 3.68704 360 (A)--V 2.25326 3.86050 361 (A)--V 2.26240 3.94870 362 (A)--V 2.28191 3.55847 363 (A)--V 2.30427 3.64366 364 (A)--V 2.32135 3.61723 365 (A)--V 2.33495 3.67210 366 (A)--V 2.34546 3.61195 367 (A)--V 2.35640 3.67524 368 (A)--V 2.35987 3.62036 369 (A)--V 2.38104 3.85281 370 (A)--V 2.39627 3.71625 371 (A)--V 2.39784 3.73073 372 (A)--V 2.40103 3.90084 373 (A)--V 2.49465 3.95525 374 (A)--V 2.49885 3.92972 375 (A)--V 2.56661 4.03287 376 (A)--V 2.57153 4.13317 377 (A)--V 2.59863 4.22442 378 (A)--V 2.61061 4.26867 379 (A)--V 2.62020 4.25455 380 (A)--V 2.63962 4.34883 381 (A)--V 2.65224 4.38485 382 (A)--V 2.66140 4.34399 383 (A)--V 2.67904 4.00685 384 (A)--V 2.68716 4.20848 385 (A)--V 2.70362 4.09929 386 (A)--V 2.70577 4.46692 387 (A)--V 2.72010 4.51594 388 (A)--V 2.72918 4.52370 389 (A)--V 2.73721 4.07835 390 (A)--V 2.76776 4.58654 391 (A)--V 2.78126 4.57174 392 (A)--V 2.80597 4.61893 393 (A)--V 2.83134 4.47816 394 (A)--V 2.83237 4.48995 395 (A)--V 2.84402 4.54397 396 (A)--V 2.86428 4.63349 397 (A)--V 2.87832 4.64283 398 (A)--V 2.88849 4.67815 399 (A)--V 2.89069 4.69553 400 (A)--V 2.91049 4.68314 401 (A)--V 2.93530 4.59001 402 (A)--V 2.94217 4.63299 403 (A)--V 2.94734 4.75397 404 (A)--V 3.07351 5.13372 405 (A)--V 3.07522 5.07455 406 (A)--V 3.09142 5.04126 407 (A)--V 3.53045 5.29571 408 (A)--V 3.57533 5.35122 409 (A)--V 3.59825 5.36236 410 (A)--V 6.31731 8.33221 411 (A)--V 6.45820 8.45287 412 (A)--V 6.97456 8.89049 413 (A)--V 35.01049 8.82815 Total kinetic energy from orbitals= 1.709780170162D+03 Leave Link 601 at Sat Jan 19 02:55:48 2008, MaxMem= 6291456 cpu: 1.0 (Enter D:\g03w\l9999.exe) Test job not archived. 1|1|UNPC-UNK|SP|RTD-B3LYP-FC|Gen|C21H19Hg1N1S2|PCUSER|19-Jan-2008|0||# p B3LYP/GEN PSEUDO=READ td(direct nstates=10)GFinput GFprint iop(6/7 = 3)||UV||0,1|H,0,2.73121,-2.69933,-3.94313|H,0,4.93812,-3.22545,-3.403 59|C,0,3.06941,-2.50711,-3.07647|C,0,4.37226,-2.84447,-2.74244|H,0,1.3 7795,-1.58783,-2.3538|C,0,2.2514,-1.87574,-2.11593|C,0,4.88213,-2.6306 6,-1.42271|H,0,5.7644,-2.86649,-1.1614|H,0,-5.03687,-1.57044,-1.09459| H,0,-7.22291,-2.33464,-0.72494|H,0,2.66089,1.02545,-1.03357|C,0,-5.647 96,-1.01985,-0.61915|C,0,-6.9409,-1.48092,-0.41804|C,0,2.71683,-1.6742 5,-0.82894|H,0,1.40555,1.99368,-0.81916|C,0,3.95183,-2.03773,-0.54898| S,0,-1.03927,1.66958,-0.57438|Hg,0,-3.25851,0.79205,-0.37395|C,0,-5.22 92,0.16089,-0.17402|C,0,1.94038,1.27287,-0.40143|H,0,-8.69344,-0.90426 ,0.36989|C,0,-7.79123,-0.6318,0.25066|C,0,-0.31279,0.12348,-0.32875|S, 0,-1.21802,-1.27052,-0.22998|N,0,1.07747,0.1046,-0.17775|C,0,-6.13024, 0.91283,0.5186|H,0,4.24678,-1.88242,0.34059|C,0,-7.4249,0.54392,0.7382 2|C,0,1.79216,-1.10445,0.2414|H,0,4.40547,1.11703,0.42856|H,0,1.12973, -1.79603,0.49201|H,0,-5.83858,1.7459,0.87016|H,0,-8.03045,1.09965,1.21 468|C,0,2.56344,1.7976,0.87767|C,0,3.9004,1.58,1.08664|H,0,2.32777,-0. 89528,1.04737|H,0,0.91105,2.61846,1.72691|C,0,1.83986,2.47119,1.86188| C,0,4.54728,2.03497,2.272|H,0,5.47499,1.9092,2.43338|C,0,2.40587,2.917 27,2.98843|C,0,3.68232,2.69627,3.19744|H,0,1.88925,3.38935,3.63089|H,0 ,4.05604,2.99562,4.0179||Version=IA32W-G03RevD.01|State=1-A|HF=-1816.2 64108|RMSD=5.040e-009|Thermal=0.|PG=C01 [X(C21H19Hg1N1S2)]||@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 6 hours 36 minutes 13.0 seconds. File lengths (MBytes): RWF= 512 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Sat Jan 19 02:55:54 2008.