Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3100909.cx1/Gau-28388.inp -scrdir=/tmp/pbs.3100909.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 28389. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 6-Nov-2009 ****************************************** %chk=/work/lmt09/bchdt/rhfsto3g_full_mo_nosymm %mem=800mb --------------------------------------------------- #P Test IOp(2/15=1,5/32=2,5/38=1) RHF/STO-3G nosymm --------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/6=3,11=1,16=1,25=1,30=1,116=1/1,2,3; 4//1; 5/5=2,32=2,38=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Nov 6 10:49:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ---------------------------------------------------------------------- sto3g starting orbital calc of bchdt Point 2 -- high level on model sy stem. ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H(Iso=12) 0.24386 1.12353 1.62561 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.36599 0.23539 0.71184 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.93573 0.66048 1.78973 Bq-#1(Iso=12) -0.32313 2.28569 0.48418 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -0.70253 3.04786 1.1323 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) -1.04859 2.06031 -0.26935 Bq-#1(Iso=12) 0.9839 2.79853 -0.20354 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 1.33201 2.0518 -0.88628 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 0.77291 3.70246 -0.73578 Bq-#1(Iso=12) 2.09308 3.06007 0.85071 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 2.2789 2.14116 1.36644 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 1.77479 3.80638 1.54828 Bq-#1(Iso=12) 3.41538 3.52457 0.15893 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 3.29573 4.49196 -0.28237 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 3.67095 2.8176 -0.6025 Bq-#1(Iso=12) 4.54343 3.52888 1.22066 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 5.49549 3.72718 0.77439 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 4.36792 4.26017 1.98178 Bq-#1(Iso=12) 4.45628 2.12745 1.79602 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 3.4794 2.04699 2.22513 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 4.57403 1.43414 0.98957 Bq-#1(Iso=12) 5.46363 1.71415 2.88783 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 5.10857 0.75807 3.2115 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 6.45688 1.63119 2.49862 Bq-#1(Iso=12) 5.52616 2.64649 4.12404 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 5.83626 2.01648 4.9314 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 6.2217 3.44978 3.99814 H(Iso=12) 3.85249 3.09182 4.262 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 4.11433 3.56805 5.4341 Bq-#1(Iso=1.00782504,Spin=1,GFac=2.792846) 4.12313 4.21258 3.80404 C 3.00369 2.48855 3.91428 C 2.97279 1.09636 3.76187 C 1.918 3.27291 3.54677 C 1.93822 0.54866 2.96464 H 3.71761 0.47206 4.20951 C 0.91001 2.74244 2.78828 H 1.88039 4.30175 3.83826 C 0.97517 1.41885 2.3995 H 1.8938 -0.50446 2.78061 H 0.08602 3.35357 2.48421 NAtoms= 40 NQM= 40 NQMF= 0 NMic= 0 NMicF= 0 NTot= 40. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 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 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 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 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 12 1 12 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 0 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri Nov 6 10:49:10 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.243858 1.123532 1.625608 2 0 1 0.365994 0.235394 0.711838 3 0 1 -0.935727 0.660481 1.789731 4 0 1 -0.323129 2.285691 0.484179 5 0 1 -0.702530 3.047859 1.132295 6 0 1 -1.048587 2.060305 -0.269354 7 0 1 0.983896 2.798525 -0.203538 8 0 1 1.332005 2.051805 -0.886275 9 0 1 0.772907 3.702462 -0.735781 10 0 1 2.093084 3.060075 0.850709 11 0 1 2.278899 2.141164 1.366436 12 0 1 1.774786 3.806383 1.548284 13 0 1 3.415381 3.524574 0.158930 14 0 1 3.295725 4.491963 -0.282365 15 0 1 3.670954 2.817601 -0.602497 16 0 1 4.543434 3.528876 1.220662 17 0 1 5.495493 3.727181 0.774388 18 0 1 4.367924 4.260174 1.981779 19 0 1 4.456281 2.127451 1.796023 20 0 1 3.479403 2.046995 2.225133 21 0 1 4.574031 1.434144 0.989574 22 0 1 5.463634 1.714145 2.887830 23 0 1 5.108574 0.758074 3.211499 24 0 1 6.456876 1.631187 2.498615 25 0 1 5.526159 2.646486 4.124035 26 0 1 5.836259 2.016484 4.931399 27 0 1 6.221698 3.449776 3.998138 28 1 0 3.852485 3.091819 4.262002 29 0 1 4.114326 3.568051 5.434101 30 0 1 4.123134 4.212585 3.804036 31 6 0 3.003688 2.488547 3.914278 32 6 0 2.972790 1.096362 3.761867 33 6 0 1.918003 3.272905 3.546773 34 6 0 1.938222 0.548655 2.964640 35 1 0 3.717611 0.472056 4.209510 36 6 0 0.910010 2.742444 2.788282 37 1 0 1.880394 4.301750 3.838260 38 6 0 0.975169 1.418853 2.399498 39 1 0 1.893799 -0.504464 2.780608 40 1 0 0.086018 3.353573 2.484210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 Bq 1.280110 0.000000 3 Bq 1.277800 1.742708 0.000000 4 Bq 1.724803 2.174957 2.172798 0.000000 5 Bq 2.200464 3.037842 2.487203 1.070000 0.000000 6 Bq 2.477667 2.508800 2.492404 1.070000 1.749182 7 Bq 2.588249 2.790942 3.497042 1.563415 2.165791 8 Bq 2.890555 2.605090 3.773513 2.161554 3.034152 9 Bq 3.536514 3.779119 4.307121 2.167219 2.468831 10 Bq 2.787527 3.313751 3.976620 2.563611 2.809786 11 Bq 2.290008 2.778428 3.564466 2.751330 3.125034 12 Bq 3.089888 3.928906 4.159552 2.801084 2.624024 13 Bq 4.239659 4.519201 5.458450 3.951845 4.258155 14 Bq 4.929562 5.262142 6.072810 4.307126 4.480261 15 Bq 4.424851 4.395228 5.621159 4.173307 4.710614 16 Bq 4.943280 5.343868 6.210695 5.076549 5.268712 17 Bq 5.923110 6.205502 7.196955 6.001540 6.245404 18 Bq 5.193583 5.816102 6.412752 5.305409 5.282124 19 Bq 4.333752 4.635276 5.588004 4.958703 5.282141 20 Bq 3.417743 3.907080 4.648158 4.188931 4.436732 21 Bq 4.387644 4.384258 5.621053 4.996272 5.519650 22 Bq 5.402601 5.736513 6.577830 6.292124 6.548456 23 Bq 5.129725 5.386424 6.210034 6.267000 6.582943 24 Bq 6.294557 6.499204 7.489684 7.103154 7.425017 25 Bq 6.038562 6.639560 7.151864 6.898760 6.921573 26 Bq 6.557482 7.134478 7.587399 7.601862 7.632345 27 Bq 6.839217 7.444548 7.992869 7.519160 7.504634 28 H 4.883331 5.737460 5.911895 5.688369 5.526768 29 Bq 5.954899 6.888858 6.873022 6.770316 6.479061 30 Bq 5.416326 6.284571 6.501303 5.873979 5.637537 31 C 3.836397 4.721202 4.834720 4.782723 4.667795 32 C 3.465749 4.103575 4.399525 4.798002 4.922496 33 C 3.333683 4.435320 4.249204 3.921319 3.570370 34 C 2.234807 2.764986 3.106847 3.779377 4.071496 35 H 4.378120 4.850057 5.248275 5.787482 5.970064 36 C 2.101534 3.300435 2.956082 2.652950 2.331492 37 H 4.204182 5.348193 5.038437 4.491087 3.945375 38 C 1.104960 2.149387 2.144404 2.470917 2.659725 39 H 2.589731 2.676077 3.216388 4.239495 4.698602 40 H 2.394826 3.597600 2.962939 2.303887 1.594661 6 7 8 9 10 6 Bq 0.000000 7 Bq 2.163397 0.000000 8 Bq 2.459244 1.070000 0.000000 9 Bq 2.496412 1.070000 1.749259 0.000000 10 Bq 3.481979 1.552464 2.147781 2.161592 0.000000 11 Bq 3.708707 2.138685 2.445261 3.020758 1.070000 12 Bq 3.784710 2.170291 3.033427 2.496300 1.070000 13 Bq 4.717470 2.563328 2.757165 2.795500 1.562942 14 Bq 4.978572 2.866793 3.189871 2.682072 2.186437 15 Bq 4.791508 2.716581 2.477429 3.033055 2.158767 16 Bq 5.970557 3.902828 4.115118 4.251432 2.522073 17 Bq 6.833217 4.708848 4.785323 4.958230 3.468031 18 Bq 6.264632 4.285286 4.724345 4.540960 2.809707 19 Bq 5.879954 4.062763 4.118440 4.738980 2.710739 20 Bq 5.169655 3.562414 3.780503 4.339666 2.199376 21 Bq 5.795758 4.021706 3.796189 4.750859 2.969517 22 Bq 7.245458 5.549819 5.606090 6.251950 4.161970 23 Bq 7.191855 5.730522 5.720836 6.561132 4.468301 24 Bq 8.011103 6.214324 6.156192 6.859956 4.878524 25 Bq 7.929235 6.275600 6.561081 6.879411 4.761483 26 Bq 8.628491 7.108065 7.357641 7.784406 5.634933 27 Bq 8.543955 6.746316 7.051306 7.222407 5.206115 28 H 6.754089 5.315625 5.825736 5.902077 3.838413 29 Bq 7.839539 6.494208 7.070181 7.017877 5.034972 30 Bq 6.926147 5.283468 5.870127 5.665173 3.764508 31 C 5.840128 4.596961 5.102017 5.298398 3.246737 32 C 5.775067 4.751578 5.020983 5.644473 3.620068 33 C 4.983360 3.893896 4.635342 4.453766 2.710113 34 C 4.654549 4.001250 4.178098 4.999757 3.286323 35 H 6.730483 5.688642 5.844121 6.600205 4.540757 36 C 3.694666 2.993258 3.762636 3.655058 2.292323 37 H 5.520462 4.404489 5.261579 4.744210 3.242292 38 C 3.410252 2.946077 3.365154 3.884038 2.518351 39 H 4.953579 4.543433 4.505125 5.596393 4.058345 40 H 3.246842 2.887603 3.821944 3.310873 2.604377 11 12 13 14 15 11 Bq 0.000000 12 Bq 1.749329 0.000000 13 Bq 2.159510 2.168242 0.000000 14 Bq 3.046102 2.476803 1.070000 0.000000 15 Bq 2.504412 3.032986 1.070000 1.745500 0.000000 16 Bq 2.659909 2.801742 1.549128 2.177936 2.142672 17 Bq 3.634893 3.801164 2.178693 2.557459 2.460100 18 Bq 3.038565 2.667997 2.184313 2.515887 3.040603 19 Bq 2.219398 3.173421 2.390711 3.355220 2.616475 20 Bq 1.478999 2.541513 2.540971 3.507015 2.937008 21 Bq 2.430953 3.711529 2.530284 3.549951 2.294383 22 Bq 3.555211 4.447409 3.862627 4.739856 4.075991 23 Bq 3.650241 4.813794 4.454055 5.425443 4.566724 24 Bq 4.358600 5.249436 4.278987 5.090262 4.334263 25 Bq 4.290035 4.696025 4.576951 5.272284 5.080470 26 Bq 5.037789 5.580750 5.559806 6.306001 5.996194 27 Bq 4.917721 5.089595 4.756104 5.288684 5.298281 28 H 3.429901 3.491661 4.148920 4.787656 4.875602 29 Bq 4.685157 4.542007 5.321451 5.848222 6.099202 30 Bq 3.692409 3.281487 3.776383 4.178676 4.644134 31 C 2.671609 2.974024 3.917331 4.659482 4.577639 32 C 2.703920 3.698564 4.367294 5.290577 4.743181 33 C 2.482932 2.073419 3.712541 4.248119 4.527315 34 C 2.281754 3.556061 4.348575 5.285408 4.568910 35 H 3.597066 4.687689 5.080985 6.042730 5.353426 36 C 2.063260 1.848621 3.715118 4.263957 4.373310 37 H 3.307091 2.345321 4.061731 4.361066 5.012896 38 C 1.813467 2.657866 3.925410 4.692694 4.270331 39 H 3.024489 4.485107 5.041979 6.025901 5.063575 40 H 2.743735 1.983162 4.064582 4.387720 4.760965 16 17 18 19 20 16 Bq 0.000000 17 Bq 1.070001 0.000000 18 Bq 1.070000 1.735882 0.000000 19 Bq 1.517441 2.163986 2.142620 0.000000 20 Bq 2.082569 2.998717 2.397259 1.070000 0.000000 21 Bq 2.107662 2.480608 3.002232 1.070000 1.760796 22 Bq 2.630488 2.918898 2.916123 1.541955 2.118284 23 Bq 3.458346 3.860675 3.784901 2.074669 2.299659 24 Bq 2.982557 2.879307 3.397413 2.177681 3.018780 25 Bq 3.189661 3.519798 2.921431 2.614130 2.855596 26 Bq 4.210498 4.508142 3.986278 3.427424 3.588813 27 Bq 3.246105 3.316156 2.856383 3.116817 3.554085 28 H 3.149313 3.907251 2.613455 2.715810 2.319414 29 Bq 4.235415 4.862702 3.530138 3.927833 3.607522 30 Bq 2.705168 3.361213 1.839241 2.913913 2.756285 31 C 3.272410 4.195499 2.955394 2.593727 1.809553 32 C 3.852502 4.712777 3.889064 2.669912 1.876676 33 C 3.516988 4.548727 3.070182 3.289384 2.384860 34 C 4.325541 5.249229 4.543659 3.193569 2.273133 35 H 4.354233 5.055370 4.442469 3.018424 2.544588 36 C 4.034560 5.104129 3.861492 3.733475 2.720766 37 H 3.813258 4.773508 3.104200 3.941256 3.200458 38 C 4.309799 5.329417 4.445040 3.603392 2.587693 39 H 5.071669 5.907955 5.427817 3.802985 3.054936 40 H 4.636361 5.685551 4.405574 4.590880 3.645453 21 22 23 24 25 21 Bq 0.000000 22 Bq 2.114987 0.000000 23 Bq 2.383224 1.070000 0.000000 24 Bq 2.420978 1.070000 1.757398 0.000000 25 Bq 3.493017 1.549636 2.138504 2.130506 0.000000 26 Bq 4.179752 2.099150 2.251927 2.540090 1.070001 27 Bq 3.978572 2.195418 3.017135 2.368785 1.070000 28 H 3.738622 2.526288 2.850909 3.467828 1.737395 29 Bq 4.951637 3.426528 3.718126 4.225643 2.135141 30 Bq 3.980482 2.979694 3.640857 3.716731 2.126863 31 C 3.483050 2.775721 2.814068 3.829318 2.536100 32 C 3.219267 2.711070 2.231349 3.744422 3.008944 33 C 4.120048 3.928796 4.076337 4.939154 3.707347 34 C 3.410640 3.713865 3.186837 4.669827 4.314903 35 H 3.468005 2.517582 1.735687 3.431373 2.829540 36 C 4.286263 4.669347 4.663129 5.664497 4.806483 37 H 4.857351 4.520910 4.834420 5.465413 4.014121 38 C 3.865220 4.524598 4.263920 5.486713 5.019225 39 H 3.761602 4.204455 3.480581 5.046008 4.992727 40 H 5.104939 5.636434 5.700143 6.599595 5.725743 26 27 28 29 30 26 Bq 0.000000 27 Bq 1.753244 0.000000 28 H 2.353677 2.410586 0.000000 29 Bq 2.371734 2.552841 1.291965 0.000000 30 Bq 3.004764 2.241322 1.240605 1.752887 0.000000 31 C 3.046447 3.359551 1.097864 2.169956 2.058548 32 C 3.227055 4.018679 2.237375 3.195108 3.322035 33 C 4.341487 4.330913 2.070402 2.910834 2.410765 34 C 4.606230 5.275679 3.437330 4.466589 4.347736 35 H 2.719384 3.896402 2.623758 3.352938 3.784232 36 C 5.421061 5.493460 3.309392 4.236700 3.676579 37 H 4.697474 4.427001 2.352155 2.841738 2.244773 38 C 5.513427 5.848621 3.814012 4.866433 4.437043 39 H 5.150153 5.987412 4.354794 5.343888 5.316756 40 H 6.390760 6.320427 4.173168 4.997512 4.333376 31 32 33 34 35 31 C 0.000000 32 C 1.400844 0.000000 33 C 1.388881 2.428205 0.000000 34 C 2.408363 1.416293 2.785826 0.000000 35 H 2.159417 1.070000 3.394490 2.172969 0.000000 36 C 2.390778 2.812919 1.368484 2.429204 3.880357 37 H 2.134309 3.387282 1.070001 3.853865 4.263772 38 C 2.748398 2.439373 2.375434 1.415663 3.419584 39 H 3.387503 2.165580 3.854363 1.070000 2.514288 40 H 3.362464 3.880833 2.119367 3.395444 4.946541 36 37 38 39 40 36 C 0.000000 37 H 2.115546 0.000000 38 C 1.381047 3.346724 0.000000 39 H 3.392685 4.921230 2.165242 0.000000 40 H 1.070001 2.439729 2.130940 4.270875 0.000000 Symmetry turned off by external request. Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry C6H6 Framework group C1[X(C6H6)] NUMDOF-- NAT= 12 NAtoms= 40 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9373836 0.4999625 0.4064676 Leave Link 202 at Fri Nov 6 10:49:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7789686947 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Nov 6 10:49:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Leave Link 302 at Fri Nov 6 10:49:10 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 6 10:49:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -228.196942506260 Leave Link 401 at Fri Nov 6 10:49:11 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1044671. IEnd= 22546 IEndB= 22546 NGot= 104857600 MDV= 104630888 LenX= 104630888 LenY= 104629151 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -227.789558634227 DIIS: error= 4.34D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -227.789558634227 IErMin= 1 ErrMin= 4.34D-02 ErrMax= 4.34D-02 EMaxC= 1.00D-01 BMatC= 9.82D-02 BMatP= 9.82D-02 IDIUse=3 WtCom= 5.66D-01 WtEn= 4.34D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.536 Goal= None Shift= 0.000 GapD= 0.536 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.03D-02 MaxDP=8.97D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -227.871871160878 Delta-E= -0.082312526651 Rises=F Damp=F DIIS: error= 4.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -227.871871160878 IErMin= 2 ErrMin= 4.19D-03 ErrMax= 4.19D-03 EMaxC= 1.00D-01 BMatC= 7.61D-04 BMatP= 9.82D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.19D-02 Coeff-Com: -0.205D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.196D-01 0.102D+01 Gap= 0.536 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=6.94D-03 DE=-8.23D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -227.872569443428 Delta-E= -0.000698282551 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -227.872569443428 IErMin= 3 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 3.74D-05 BMatP= 7.61D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: -0.692D-02 0.747D-01 0.932D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.686D-02 0.740D-01 0.933D+00 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=3.16D-04 MaxDP=1.93D-03 DE=-6.98D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -227.872620759405 Delta-E= -0.000051315977 Rises=F Damp=F DIIS: error= 3.98D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -227.872620759405 IErMin= 4 ErrMin= 3.98D-04 ErrMax= 3.98D-04 EMaxC= 1.00D-01 BMatC= 6.20D-06 BMatP= 3.74D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 Coeff-Com: -0.693D-03-0.293D-01 0.243D+00 0.787D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.690D-03-0.292D-01 0.242D+00 0.788D+00 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=9.51D-05 MaxDP=6.30D-04 DE=-5.13D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -227.872628953878 Delta-E= -0.000008194472 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -227.872628953878 IErMin= 5 ErrMin= 5.36D-05 ErrMax= 5.36D-05 EMaxC= 1.00D-01 BMatC= 7.86D-08 BMatP= 6.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.140D-02-0.574D-01-0.102D+00 0.116D+01 Coeff: 0.331D-03-0.140D-02-0.574D-01-0.102D+00 0.116D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=1.21D-04 DE=-8.19D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -227.872629177689 Delta-E= -0.000000223812 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -227.872629177689 IErMin= 6 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 5.80D-09 BMatP= 7.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03 0.909D-03 0.266D-01 0.201D-01-0.521D+00 0.147D+01 Coeff: -0.139D-03 0.909D-03 0.266D-01 0.201D-01-0.521D+00 0.147D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=6.20D-06 MaxDP=3.74D-05 DE=-2.24D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -227.872629198048 Delta-E= -0.000000020359 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -227.872629198048 IErMin= 7 ErrMin= 4.41D-06 ErrMax= 4.41D-06 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 5.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-04 0.152D-03 0.533D-02 0.567D-02-0.980D-01 0.758D-01 Coeff-Com: 0.101D+01 Coeff: -0.295D-04 0.152D-03 0.533D-02 0.567D-02-0.980D-01 0.758D-01 Coeff: 0.101D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=1.10D-05 DE=-2.04D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -227.872629199693 Delta-E= -0.000000001644 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -227.872629199693 IErMin= 8 ErrMin= 2.43D-06 ErrMax= 2.43D-06 EMaxC= 1.00D-01 BMatC= 6.14D-11 BMatP= 4.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-04-0.155D-03-0.497D-02-0.413D-02 0.973D-01-0.251D+00 Coeff-Com: -0.154D+00 0.132D+01 Coeff: 0.254D-04-0.155D-03-0.497D-02-0.413D-02 0.973D-01-0.251D+00 Coeff: -0.154D+00 0.132D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=9.49D-07 MaxDP=7.20D-06 DE=-1.64D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -227.872629200107 Delta-E= -0.000000000414 Rises=F Damp=F DIIS: error= 7.78D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -227.872629200107 IErMin= 9 ErrMin= 7.78D-07 ErrMax= 7.78D-07 EMaxC= 1.00D-01 BMatC= 7.67D-12 BMatP= 6.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-05 0.394D-04 0.121D-02 0.133D-02-0.259D-01 0.822D-01 Coeff-Com: -0.677D-01-0.345D+00 0.135D+01 Coeff: -0.616D-05 0.394D-04 0.121D-02 0.133D-02-0.259D-01 0.822D-01 Coeff: -0.677D-01-0.345D+00 0.135D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=2.25D-06 DE=-4.14D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -227.872629200150 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -227.872629200150 IErMin=10 ErrMin= 2.21D-07 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 7.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-05 0.407D-04 0.130D-02 0.127D-02-0.264D-01 0.722D-01 Coeff-Com: 0.434D-02-0.336D+00 0.315D+00 0.968D+00 Coeff: -0.666D-05 0.407D-04 0.130D-02 0.127D-02-0.264D-01 0.722D-01 Coeff: 0.434D-02-0.336D+00 0.315D+00 0.968D+00 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=8.35D-07 DE=-4.27D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -227.872629200154 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -227.872629200154 IErMin=11 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 2.93D-14 BMatP= 1.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-05-0.152D-04-0.481D-03-0.459D-03 0.977D-02-0.269D-01 Coeff-Com: -0.246D-02 0.133D+00-0.160D+00-0.347D+00 0.139D+01 Coeff: 0.246D-05-0.152D-04-0.481D-03-0.459D-03 0.977D-02-0.269D-01 Coeff: -0.246D-02 0.133D+00-0.160D+00-0.347D+00 0.139D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.21D-07 DE=-4.55D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -227.872629200155 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.45D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -227.872629200155 IErMin=12 ErrMin= 6.45D-09 ErrMax= 6.45D-09 EMaxC= 1.00D-01 BMatC= 1.84D-15 BMatP= 2.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.762D-07 0.524D-06 0.146D-04 0.106D-04-0.291D-03 0.929D-03 Coeff-Com: -0.880D-03-0.238D-02 0.963D-02-0.313D-02-0.172D+00 0.117D+01 Coeff: -0.762D-07 0.524D-06 0.146D-04 0.106D-04-0.291D-03 0.929D-03 Coeff: -0.880D-03-0.238D-02 0.963D-02-0.313D-02-0.172D+00 0.117D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=2.93D-09 MaxDP=3.26D-08 DE=-6.25D-13 OVMax= 0.00D+00 SCF Done: E(RHF) = -227.872629200 A.U. after 12 cycles Convg = 0.2929D-08 -V/T = 2.0082 KE= 2.260256578566D+02 PE=-9.384147283032D+02 EE= 2.807374725517D+02 Leave Link 502 at Fri Nov 6 10:49:11 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.03231 -11.03104 -11.02760 -11.02741 -11.02507 Alpha occ. eigenvalues -- -11.02383 -1.09084 -0.95825 -0.95081 -0.76960 Alpha occ. eigenvalues -- -0.76535 -0.66276 -0.59764 -0.55194 -0.54093 Alpha occ. eigenvalues -- -0.52702 -0.46673 -0.43747 -0.41741 -0.28110 Alpha occ. eigenvalues -- -0.27192 Alpha virt. eigenvalues -- 0.26353 0.26892 0.48858 0.58767 0.65029 Alpha virt. eigenvalues -- 0.66073 0.70898 0.72264 0.76586 0.87160 Alpha virt. eigenvalues -- 0.88654 0.90104 0.91284 1.08828 1.15349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.607650 0.000002 0.000049 0.001137 0.001639 -0.021037 2 H 0.000002 0.606766 0.390061 -0.020355 -0.032725 0.001231 3 C 0.000049 0.390061 4.780968 0.506605 0.505884 -0.031171 4 C 0.001137 -0.020355 0.506605 4.773507 -0.029151 0.500512 5 C 0.001639 -0.032725 0.505884 -0.029151 4.781345 -0.011700 6 C -0.021037 0.001231 -0.031171 0.500512 -0.011700 4.778737 7 H -0.000025 -0.002497 -0.024940 0.396045 0.001336 -0.023939 8 C -0.030167 0.001706 -0.032286 -0.010402 0.512254 -0.029285 9 H -0.000042 -0.004944 -0.025997 0.001325 0.398969 0.000030 10 C 0.389158 0.000054 -0.013780 -0.028696 -0.033501 0.502683 11 H -0.002635 -0.000028 0.001327 -0.024721 0.000041 0.395595 12 H -0.004528 -0.000044 0.001546 0.000017 -0.026681 0.001345 7 8 9 10 11 12 1 H -0.000025 -0.030167 -0.000042 0.389158 -0.002635 -0.004528 2 H -0.002497 0.001706 -0.004944 0.000054 -0.000028 -0.000044 3 C -0.024940 -0.032286 -0.025997 -0.013780 0.001327 0.001546 4 C 0.396045 -0.010402 0.001325 -0.028696 -0.024721 0.000017 5 C 0.001336 0.512254 0.398969 -0.033501 0.000041 -0.026681 6 C -0.023939 -0.029285 0.000030 0.502683 0.395595 0.001345 7 H 0.587583 0.000024 -0.000032 0.001228 -0.003035 0.000002 8 C 0.000024 4.776054 -0.027267 0.509252 0.001314 0.398704 9 H -0.000032 -0.027267 0.597293 0.001599 0.000002 -0.004120 10 C 0.001228 0.509252 0.001599 4.779635 -0.024890 -0.025944 11 H -0.003035 0.001314 0.000002 -0.024890 0.590921 -0.000032 12 H 0.000002 0.398704 -0.004120 -0.025944 -0.000032 0.595386 Mulliken atomic charges: 1 1 H 0.058799 2 Bq 0.000000 3 Bq 0.000000 4 Bq 0.000000 5 Bq 0.000000 6 Bq 0.000000 7 Bq 0.000000 8 Bq 0.000000 9 Bq 0.000000 10 Bq 0.000000 11 Bq 0.000000 12 Bq 0.000000 13 Bq 0.000000 14 Bq 0.000000 15 Bq 0.000000 16 Bq 0.000000 17 Bq 0.000000 18 Bq 0.000000 19 Bq 0.000000 20 Bq 0.000000 21 Bq 0.000000 22 Bq 0.000000 23 Bq 0.000000 24 Bq 0.000000 25 Bq 0.000000 26 Bq 0.000000 27 Bq 0.000000 28 H 0.060774 29 Bq 0.000000 30 Bq 0.000000 31 C -0.058266 32 C -0.065824 33 C -0.067711 34 C -0.063001 35 H 0.068251 36 C -0.069901 37 H 0.063184 38 C -0.056798 39 H 0.066142 40 H 0.064350 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Bq 0.000000 3 Bq 0.000000 4 Bq 0.000000 5 Bq 0.000000 6 Bq 0.000000 7 Bq 0.000000 8 Bq 0.000000 9 Bq 0.000000 10 Bq 0.000000 11 Bq 0.000000 12 Bq 0.000000 13 Bq 0.000000 14 Bq 0.000000 15 Bq 0.000000 16 Bq 0.000000 17 Bq 0.000000 18 Bq 0.000000 19 Bq 0.000000 20 Bq 0.000000 21 Bq 0.000000 22 Bq 0.000000 23 Bq 0.000000 24 Bq 0.000000 25 Bq 0.000000 26 Bq 0.000000 27 Bq 0.000000 28 H 0.000000 29 Bq 0.000000 30 Bq 0.000000 31 C 0.002508 32 C 0.002427 33 C -0.004527 34 C 0.003141 35 H 0.000000 36 C -0.005551 37 H 0.000000 38 C 0.002002 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3145.1035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0269 Y= 0.0159 Z= -0.0367 Tot= 0.0482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2382 YY= -31.2167 ZZ= -34.1153 XY= -0.2967 XZ= 1.6080 YZ= 0.4242 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2852 YY= 1.3067 ZZ= -1.5919 XY= -0.2967 XZ= 1.6080 YZ= 0.4242 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -188.9099 YYY= -181.4576 ZZZ= -329.8935 XYY= -61.7378 XXY= -62.8314 XXZ= -98.1838 XZZ= -56.8039 YZZ= -63.3010 YYZ= -98.2854 XYZ= 2.5921 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -938.8921 YYYY= -956.0098 ZZZZ= -2238.5709 XXXY= -352.6972 XXXZ= -640.4359 YYYX= -344.0124 YYYZ= -589.3732 ZZZX= -653.2274 ZZZY= -644.1170 XXYY= -314.8786 XXZZ= -478.6893 YYZZ= -499.4276 XXYZ= -197.1486 YYXZ= -204.2475 ZZXY= -105.2717 N-N= 2.037789686947D+02 E-N=-9.384147282993D+02 KE= 2.260256578566D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 6 10:49:12 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Test job not archived. 1\1\GINC-CX1-2-1-6\SP\RHF\STO-3G\C6H6\LMT09\06-Nov-2009\0\\#P Test IOp (2/15=1,5/32=2,5/38=1) RHF/STO-3G nosymm\\sto3g starting orbital calc of bchdt Point 2 -- high level on model system.\\0,1\H,0,0.2438575857, 1.1235322082,1.6256076233\Bq,0,0.365994,0.235394,0.711838\Bq,0,-0.9357 27,0.660481,1.789731\Bq,0,-0.323129,2.285691,0.484179\Bq,0,-0.70253,3. 047859,1.132295\Bq,0,-1.048587,2.060305,-0.269354\Bq,0,0.983896,2.7985 25,-0.203538\Bq,0,1.332005,2.051805,-0.886275\Bq,0,0.772907,3.702462,- 0.735781\Bq,0,2.093084,3.060075,0.850709\Bq,0,2.278899,2.141164,1.3664 36\Bq,0,1.774786,3.806383,1.548284\Bq,0,3.415381,3.524574,0.15893\Bq,0 ,3.295725,4.491963,-0.282365\Bq,0,3.670954,2.817601,-0.602497\Bq,0,4.5 43434,3.528876,1.220662\Bq,0,5.495493,3.727181,0.774388\Bq,0,4.367924, 4.260174,1.981779\Bq,0,4.456281,2.127451,1.796023\Bq,0,3.479403,2.0469 95,2.225133\Bq,0,4.574031,1.434144,0.989574\Bq,0,5.463634,1.714145,2.8 8783\Bq,0,5.108574,0.758074,3.211499\Bq,0,6.456876,1.631187,2.498615\B q,0,5.526159,2.646486,4.124035\Bq,0,5.836259,2.016484,4.931399\Bq,0,6. 221698,3.449776,3.998138\H,0,3.8524853548,3.0918189429,4.2620016083\Bq ,0,4.114326,3.568051,5.434101\Bq,0,4.123134,4.212585,3.804036\C,0,3.00 3688,2.488547,3.914278\C,0,2.97279,1.096362,3.761867\C,0,1.918003,3.27 2905,3.546773\C,0,1.938222,0.548655,2.96464\H,0,3.717611,0.472056,4.20 951\C,0,0.91001,2.742444,2.788282\H,0,1.880394,4.30175,3.83826\C,0,0.9 75169,1.418853,2.399498\H,0,1.893799,-0.504464,2.780608\H,0,0.086018,3 .353573,2.48421\\Version=EM64L-GDVRevH.01\HF=-227.8726292\RMSD=2.929e- 09\Dipole=0.0105689,0.0062679,-0.0144389\Quadrupole=0.2120177,0.971508 6,-1.1835263,-0.2206181,1.1955225,0.3154132\PG=C01 [X(C6H6)]\\@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian DV at Fri Nov 6 10:49:12 2009.