Entering Gaussian System, Link 0=g09 Initial command: /usr/local/g09/l1.exe /scratch/lmc/g09/2088/Gau-10960.inp -scrdir=/scratch/lmc/g09/2088/ Entering Link 1 = /usr/local/g09/l1.exe PID= 10961. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. 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 09, Revision A.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, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 22-May-2014 ****************************************** --------------------------------------- #PBE1PBE TD(50-50) 6-31G** Geom=Connect --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-13/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=2/1; 9/42=1,48=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Thu May 22 18:54:13 2014, MaxMem= 0 cpu: 0.0 (Enter /usr/local/g09/l101.exe) --------------------------------- Pentaceno MP2|4-31G** (tripletes) --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 -0.0036 0. -0.00216 C 0 -0.01577 0. 1.39868 C 0 1.24912 0. 2.1176 C 0 2.44646 0. 1.39038 C 0 1.19375 0. -0.72938 H 0 -0.94734 0. -0.53856 C 0 -1.2152 0. 2.13415 C 0 1.23092 0. 3.52444 C 0 3.65807 0. -0.74593 C 0 3.66284 0. -2.13873 C 0 2.40617 0. -2.85298 C 0 1.21195 0. -2.13623 C 0 2.45864 0. -0.01046 H 0 3.39021 0. 1.92677 H 0 4.60288 0. -0.21151 C 0 4.87579 0. -2.88963 C 0 2.43072 0. -4.27934 H 0 0.26936 0. -2.67455 C 0 0.0367 0. 4.2412 C 0 -1.21998 0. 3.52694 C 0 0.01216 0. 5.66756 C 0 -1.1744 0. 6.34928 C 0 -2.41151 0. 5.64616 C 0 -2.43291 0. 4.27787 C 0 4.85438 0. -4.25792 C 0 3.61728 0. -4.96105 H 0 -2.16001 0. 1.59973 H 0 2.17352 0. 4.06277 H 0 5.81748 0. -2.35347 H 0 1.48822 0. -4.81408 H 0 0.95466 0. 6.20229 H 0 -1.17715 0. 7.43132 H 0 -3.33977 0. 6.20216 H 0 -3.3746 0. 3.74169 H 0 5.78265 0. -4.81393 H 0 3.62003 0. -6.04309 NAtoms= 36 NQM= 36 NQMF= 0 NMic= 0 NMicF= 0 NTot= 36. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 1 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 1 1 12 12 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 1 1 0 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 31 32 33 34 35 36 IAtWgt= 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 AtZEff= 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 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Thu May 22 18:54:14 2014, MaxMem= 33554432 cpu: 0.2 (Enter /usr/local/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003597 0.000000 -0.002161 2 6 0 -0.015772 0.000000 1.398676 3 6 0 1.249117 0.000000 2.117599 4 6 0 2.446465 0.000000 1.390377 5 6 0 1.193750 0.000000 -0.729383 6 1 0 -0.947341 0.000000 -0.538556 7 6 0 -1.215197 0.000000 2.134151 8 6 0 1.230916 0.000000 3.524445 9 6 0 3.658066 0.000000 -0.745934 10 6 0 3.662844 0.000000 -2.138728 11 6 0 2.406173 0.000000 -2.852980 12 6 0 1.211953 0.000000 -2.136228 13 6 0 2.458639 0.000000 -0.010460 14 1 0 3.390209 0.000000 1.926771 15 1 0 4.602881 0.000000 -0.211511 16 6 0 4.875789 0.000000 -2.889634 17 6 0 2.430717 0.000000 -4.279337 18 1 0 0.269356 0.000000 -2.674555 19 6 0 0.036698 0.000000 4.241201 20 6 0 -1.219982 0.000000 3.526944 21 6 0 0.012160 0.000000 5.667558 22 6 0 -1.174404 0.000000 6.349277 23 6 0 -2.411505 0.000000 5.646155 24 6 0 -2.432915 0.000000 4.277867 25 6 0 4.854383 0.000000 -4.257925 26 6 0 3.617282 0.000000 -4.961054 27 1 0 -2.160014 0.000000 1.599731 28 1 0 2.173515 0.000000 4.062767 29 1 0 5.817475 0.000000 -2.353468 30 1 0 1.488221 0.000000 -4.814080 31 1 0 0.954659 0.000000 6.202292 32 1 0 -1.177149 0.000000 7.431319 33 1 0 -3.339769 0.000000 6.202164 34 1 0 -3.374600 0.000000 3.741695 35 1 0 5.782652 0.000000 -4.813926 36 1 0 3.620026 0.000000 -6.043095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400889 0.000000 3 C 2.462250 1.454921 0.000000 4 C 2.818149 2.462251 1.400890 0.000000 5 C 1.400889 2.447770 2.847520 2.462250 0.000000 6 H 1.085529 2.149578 3.446678 3.903677 2.149577 7 C 2.455973 1.406963 2.464370 3.736438 3.742038 8 C 3.736438 2.464371 1.406964 2.455973 4.253990 9 C 3.736439 4.253991 3.742039 2.455973 2.464372 10 C 4.243549 5.103473 4.893096 3.732848 2.843005 11 C 3.732850 4.893097 5.103473 4.243548 2.445330 12 C 2.455973 3.742039 4.253989 3.736437 1.406963 13 C 2.462250 2.847521 2.447769 1.400889 1.454921 14 H 3.903677 3.446678 2.149578 1.085528 3.446678 15 H 4.611233 4.891284 4.083196 2.686294 3.448242 16 C 5.669736 6.505149 6.182647 4.921393 4.268969 17 C 4.921394 6.182648 6.505148 5.669735 3.759290 18 H 2.686297 4.083198 4.891285 4.611233 2.153647 19 C 4.243553 2.843010 2.445332 3.732851 5.103477 20 C 3.732851 2.445332 2.843010 4.243554 4.893099 21 C 5.669740 4.268973 3.759291 4.921394 6.505152 22 C 6.458448 5.084376 4.876531 6.140145 7.464287 23 C 6.140154 4.876538 5.084375 6.458446 7.324298 24 C 4.921404 3.759298 4.268972 5.669739 6.182657 25 C 6.458444 7.464284 7.324291 6.140145 5.084372 26 C 6.140145 7.324291 7.464283 6.458443 4.876530 27 H 2.686297 2.153647 3.448241 4.611234 4.083198 28 H 4.611231 3.448240 2.153646 2.686293 4.891282 29 H 6.278019 6.935803 6.392208 5.037865 4.900662 30 H 5.037865 6.392208 6.935801 6.278018 4.095298 31 H 6.278017 4.900660 4.095294 5.037858 6.935798 32 H 7.525546 6.143418 5.841437 7.044399 8.498130 33 H 7.044409 5.841443 6.143415 7.525543 8.282460 34 H 5.037868 4.095297 4.900658 6.278016 6.392210 35 H 7.525540 8.498126 8.282449 7.044396 6.143412 36 H 7.044397 8.282450 8.498125 7.525539 5.841434 6 7 8 9 10 6 H 0.000000 7 C 2.686096 0.000000 8 C 4.610074 2.813607 0.000000 9 C 4.610074 5.660705 4.911944 0.000000 10 C 4.879995 6.484811 6.163262 1.392802 0.000000 11 C 4.074631 6.163263 6.484811 2.450893 1.445468 12 C 2.686095 4.911944 5.660704 2.813607 2.450892 13 C 3.446677 4.253990 3.742039 1.406964 2.445329 14 H 4.989206 4.610072 2.686095 2.686094 4.074631 15 H 5.559849 6.273131 5.032645 1.085488 2.144256 16 C 6.279841 7.895475 7.377364 2.465420 1.426568 17 C 5.040309 7.377365 7.895475 3.740497 2.469887 18 H 2.458219 5.032649 6.273132 3.899094 3.435530 19 C 4.880001 2.450897 1.392802 6.163264 7.338421 20 C 4.074632 1.392801 2.450899 6.484816 7.479427 21 C 6.279848 3.740503 2.465421 7.377365 8.617748 22 C 6.891575 4.215323 3.710154 8.584567 9.769606 23 C 6.355661 3.710165 4.215316 8.814675 9.874316 24 C 5.040323 2.465431 3.740495 7.895481 8.850478 25 C 6.891567 8.814672 8.584567 3.710155 2.431205 26 C 6.355649 8.584567 8.814671 4.215317 2.822693 27 H 2.458221 1.085488 3.899093 6.273134 6.919664 28 H 5.559849 3.899093 1.085488 5.032643 6.377824 29 H 7.004045 8.342494 7.455627 2.692065 2.165306 30 H 4.920576 7.455628 8.342493 4.610644 3.447679 31 H 7.004045 4.610645 2.692060 7.455619 8.769657 32 H 7.973188 5.297304 4.589384 9.499830 10.724333 33 H 7.152694 4.589394 5.297296 9.861327 10.890687 34 H 4.920583 2.692066 4.610637 8.342494 9.170877 35 H 7.973179 9.861322 9.499828 4.589382 3.413249 36 H 7.152677 9.499828 9.861321 5.297297 3.904601 11 12 13 14 15 11 C 0.000000 12 C 1.392802 0.000000 13 C 2.843005 2.464369 0.000000 14 H 4.879995 4.610072 2.149578 0.000000 15 H 3.435533 3.899093 2.153647 2.458216 0.000000 16 C 2.469887 3.740496 3.759289 5.040309 2.691992 17 C 1.426567 2.465421 4.268968 6.279841 4.611453 18 H 2.144254 1.085488 3.448241 5.559849 4.984579 19 C 7.479427 6.484815 4.893099 4.074631 6.377827 20 C 7.338422 6.163264 5.103477 4.880001 6.919666 21 C 8.850473 7.895478 6.182648 5.040307 7.459100 22 C 9.874314 8.814675 7.324292 6.355647 8.741909 23 C 9.769613 8.584575 7.464288 6.891567 9.138593 24 C 8.617758 7.377375 6.505155 6.279842 8.346073 25 C 2.822693 4.215317 4.876530 6.355649 4.054222 26 C 2.431205 3.710155 5.084371 6.891567 4.850727 27 H 6.377830 5.032649 4.891286 5.559850 7.001240 28 H 6.919660 6.273128 4.083194 2.458215 4.916429 29 H 3.447679 4.610643 4.095298 4.920576 2.462360 30 H 2.165305 2.692065 4.900661 7.004044 5.557405 31 H 9.170870 8.342489 6.392202 4.920567 7.378781 32 H 10.890684 9.861326 8.282453 7.152678 9.582359 33 H 10.724341 9.499840 8.498131 7.973179 10.208865 34 H 8.769668 7.455632 6.935801 7.004040 8.903260 35 H 3.904602 5.297297 5.841434 7.152677 4.751219 36 H 3.413249 4.589382 6.143411 7.973179 5.913829 16 17 18 19 20 16 C 0.000000 17 C 2.812410 0.000000 18 H 4.611451 2.691989 0.000000 19 C 8.617750 8.850474 6.919668 0.000000 20 C 8.850474 8.617750 6.377830 1.445478 0.000000 21 C 9.842785 10.236705 8.346076 1.426568 2.469899 22 C 11.043655 11.223383 9.138599 2.431204 2.822701 23 C 11.223384 11.043663 8.741924 2.822693 2.431210 24 C 10.236709 9.842796 7.459117 2.469885 1.426566 25 C 1.368458 2.423761 4.850725 9.769607 9.874314 26 C 2.423761 1.368458 4.054219 9.874314 9.769607 27 H 8.346072 7.459105 4.916438 3.435536 2.144251 28 H 7.459099 8.346067 7.001237 2.144255 3.435539 29 H 1.083627 3.896037 5.557403 8.769666 9.170880 30 H 3.896037 1.083627 2.462357 9.170880 8.769666 31 H 9.901434 10.585050 8.903261 2.165302 3.447688 32 H 11.964954 12.253822 10.208871 3.413250 3.904610 33 H 12.253823 11.964964 9.582376 3.904600 3.413254 34 H 10.585057 9.901447 7.378799 3.447674 2.165294 35 H 2.127275 3.394297 5.913826 10.724333 10.890684 36 H 3.394297 2.127275 4.751216 10.890683 10.724333 21 22 23 24 25 21 C 0.000000 22 C 1.368458 0.000000 23 C 2.423759 1.422954 0.000000 24 C 2.812407 2.423755 1.368456 0.000000 25 C 11.043655 12.200779 12.283482 11.223388 0.000000 26 C 11.223381 12.283478 12.200785 11.043665 1.422958 27 H 4.611459 4.850733 4.054232 2.692004 9.138594 28 H 2.691990 4.054219 4.850725 4.611449 8.741908 29 H 9.901441 11.163519 11.476501 10.585062 2.134128 30 H 10.585059 11.476503 11.163529 9.901454 3.411796 31 H 1.083627 2.134131 3.411796 3.896033 11.163511 32 H 2.127277 1.082045 2.170356 3.394291 13.153622 33 H 3.394294 2.170356 1.082044 2.127277 13.287497 34 H 3.896035 3.411795 2.134132 1.083629 11.476501 35 H 11.964952 13.153621 13.287494 12.253825 1.082045 36 H 12.253819 13.287492 13.153628 11.964963 2.170361 26 27 28 29 30 26 C 0.000000 27 H 8.741914 0.000000 28 H 9.138588 4.984579 0.000000 29 H 3.411796 8.903265 7.378788 0.000000 30 H 2.134128 7.378794 8.903260 4.979664 0.000000 31 H 11.476491 5.557406 2.462352 9.841139 11.029286 32 H 13.287493 5.913835 4.751220 12.027752 12.532118 33 H 13.153631 4.751233 5.913825 12.532117 12.027765 34 H 11.163523 2.462362 5.557398 11.029291 9.841154 35 H 2.170362 10.208866 9.582356 2.460705 4.294430 36 H 1.082045 9.582362 10.208860 4.294430 2.460705 31 32 33 34 35 31 H 0.000000 32 H 2.460713 0.000000 33 H 4.294428 2.487518 0.000000 34 H 4.979661 4.294429 2.460716 0.000000 35 H 12.027742 14.084916 14.302895 12.532115 0.000000 36 H 12.532106 14.302891 14.084925 12.027755 2.487530 36 36 H 0.000000 Stoichiometry C22H14 Framework group CS[SG(C22H14)] Deg. of freedom 69 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 -1.409077 0.000000 2 6 0 1.223884 -0.727464 0.000000 3 6 0 1.223884 0.727457 0.000000 4 6 0 -0.000001 1.409072 0.000000 5 6 0 -1.223886 -0.727463 0.000000 6 1 0 -0.000002 -2.494606 0.000000 7 6 0 2.455971 -1.406806 0.000000 8 6 0 2.455971 1.406801 0.000000 9 6 0 -2.455973 1.406802 0.000000 10 6 0 -3.669210 0.722732 0.000000 11 6 0 -3.669211 -0.722735 0.000000 12 6 0 -2.455973 -1.406805 0.000000 13 6 0 -1.223886 0.727458 0.000000 14 1 0 0.000000 2.494600 0.000000 15 1 0 -2.458216 2.492288 0.000000 16 6 0 -4.921393 1.406204 0.000000 17 6 0 -4.921394 -1.406206 0.000000 18 1 0 -2.458220 -2.492291 0.000000 19 6 0 3.669211 0.722735 0.000000 20 6 0 3.669211 -0.722742 0.000000 21 6 0 4.921392 1.406211 0.000000 22 6 0 6.100389 0.711487 0.000000 23 6 0 6.100395 -0.711467 0.000000 24 6 0 4.921402 -1.406196 0.000000 25 6 0 -6.100390 0.711478 0.000000 26 6 0 -6.100390 -0.711479 0.000000 27 1 0 2.458218 -2.492292 0.000000 28 1 0 2.458213 2.492287 0.000000 29 1 0 -4.920575 2.489831 0.000000 30 1 0 -4.920576 -2.489833 0.000000 31 1 0 4.920564 2.489837 0.000000 32 1 0 7.042458 1.243773 0.000000 33 1 0 7.042467 -1.243745 0.000000 34 1 0 4.920578 -2.489824 0.000000 35 1 0 -7.042457 1.243764 0.000000 36 1 0 -7.042458 -1.243765 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3259420 0.1181224 0.1084602 Leave Link 202 at Thu May 22 18:54:14 2014, MaxMem= 33554432 cpu: 0.0 (Enter /usr/local/g09/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 298 symmetry adapted basis functions of A' symmetry. There are 102 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 400 basis functions, 714 primitive gaussians, 400 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1496.1733288360 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 36 NActive= 36 NUniq= 36 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 22 18:54:14 2014, MaxMem= 33554432 cpu: 0.1 (Enter /usr/local/g09/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= 400 RedAO= T NBF= 298 102 NBsUse= 400 1.00D-06 NBFU= 298 102 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 2302 NPtTot= 293408 NUsed= 310003 NTot= 310035 NSgBfM= 381 381 381 383 383 NAtAll= 36 36. Leave Link 302 at Thu May 22 18:54:15 2014, MaxMem= 33554432 cpu: 1.2 (Enter /usr/local/g09/l308.exe) Leave Link 308 at Thu May 22 18:54:15 2014, MaxMem= 33554432 cpu: 0.1 (Enter /usr/local/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 22 18:54:15 2014, MaxMem= 33554432 cpu: 0.1 (Enter /usr/local/g09/l401.exe) Harris functional with IExCor= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 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. Petite list used in FoFCou. Harris En= -846.144469499478 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") 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') (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 Thu May 22 18:54:19 2014, MaxMem= 33554432 cpu: 3.7 (Enter /usr/local/g09/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. 309666 words used for storage of precomputed grid. IEnd= 813344 IEndB= 813344 NGot= 33554432 MDV= 32918129 LenX= 32918129 LenY= 32757688 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. E= -845.454543481694 DIIS: error= 4.26D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -845.454543481694 IErMin= 1 ErrMin= 4.26D-02 ErrMax= 4.26D-02 EMaxC= 1.00D-01 BMatC= 3.34D-01 BMatP= 3.34D-01 IDIUse=3 WtCom= 5.74D-01 WtEn= 4.26D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.63D-03 MaxDP=8.52D-02 OVMax= 1.37D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 6.06D-04 CP: 9.81D-01 E= -845.581461425210 Delta-E= -0.126917943516 Rises=F Damp=T DIIS: error= 2.55D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -845.581461425210 IErMin= 2 ErrMin= 2.55D-02 ErrMax= 2.55D-02 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 3.34D-01 IDIUse=3 WtCom= 7.45D-01 WtEn= 2.55D-01 Coeff-Com: -0.129D+01 0.229D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.958D+00 0.196D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.92D-03 MaxDP=6.13D-02 DE=-1.27D-01 OVMax= 6.09D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.85D-04 CP: 9.37D-01 2.75D+00 E= -845.820734503243 Delta-E= -0.239273078033 Rises=F Damp=F DIIS: error= 5.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -845.820734503243 IErMin= 3 ErrMin= 5.27D-03 ErrMax= 5.27D-03 EMaxC= 1.00D-01 BMatC= 4.52D-03 BMatP= 1.20D-01 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.27D-02 Coeff-Com: -0.177D+00 0.386D+00 0.791D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.168D+00 0.366D+00 0.802D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.00D-04 MaxDP=1.15D-02 DE=-2.39D-01 OVMax= 4.86D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.42D-04 CP: 9.41D-01 2.62D+00 8.29D-01 E= -845.819981180093 Delta-E= 0.000753323150 Rises=F Damp=F DIIS: error= 7.68D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -845.820734503243 IErMin= 3 ErrMin= 5.27D-03 ErrMax= 7.68D-03 EMaxC= 1.00D-01 BMatC= 4.71D-03 BMatP= 4.52D-03 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.68D-02 Coeff-Com: 0.463D-01-0.330D-01 0.527D+00 0.459D+00 Coeff-En: 0.000D+00 0.000D+00 0.531D+00 0.469D+00 Coeff: 0.427D-01-0.305D-01 0.528D+00 0.460D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.28D-04 MaxDP=6.42D-03 DE= 7.53D-04 OVMax= 3.23D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 7.00D-05 CP: 9.41D-01 2.62D+00 8.82D-01 4.18D-01 E= -845.825563333796 Delta-E= -0.005582153703 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -845.825563333796 IErMin= 5 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 4.52D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.261D-01-0.296D-01 0.195D+00 0.227D+00 0.582D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.258D-01-0.293D-01 0.193D+00 0.224D+00 0.587D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.19D-05 MaxDP=1.54D-03 DE=-5.58D-03 OVMax= 5.89D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 1.62D-05 CP: 9.40D-01 2.62D+00 8.95D-01 4.93D-01 6.41D-01 E= -845.825717275538 Delta-E= -0.000153941743 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -845.825717275538 IErMin= 6 ErrMin= 3.34D-04 ErrMax= 3.34D-04 EMaxC= 1.00D-01 BMatC= 2.30D-05 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: 0.122D-01-0.159D-01 0.661D-01 0.914D-01 0.346D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.746D-01 0.925D+00 Coeff: 0.121D-01-0.159D-01 0.659D-01 0.911D-01 0.345D+00 0.502D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=5.71D-04 DE=-1.54D-04 OVMax= 1.33D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 3.28D-06 CP: 9.40D-01 2.62D+00 8.94D-01 4.87D-01 7.11D-01 CP: 5.68D-01 E= -845.825740414344 Delta-E= -0.000023138805 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -845.825740414344 IErMin= 7 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 2.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-02-0.401D-02 0.129D-01 0.184D-01 0.787D-01 0.147D+00 Coeff-Com: 0.744D+00 Coeff: 0.296D-02-0.401D-02 0.129D-01 0.184D-01 0.787D-01 0.147D+00 Coeff: 0.744D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=6.49D-05 DE=-2.31D-05 OVMax= 1.74D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -845.825460501151 Delta-E= 0.000279913193 Rises=F Damp=F DIIS: error= 1.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -845.825460501151 IErMin= 1 ErrMin= 1.68D-04 ErrMax= 1.68D-04 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 1.70D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=6.49D-05 DE= 2.80D-04 OVMax= 2.30D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.78D-05 CP: 1.00D+00 E= -845.825461650931 Delta-E= -0.000001149780 Rises=F Damp=F DIIS: error= 5.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -845.825461650931 IErMin= 2 ErrMin= 5.11D-05 ErrMax= 5.11D-05 EMaxC= 1.00D-01 BMatC= 3.70D-07 BMatP= 1.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D+00 0.776D+00 Coeff: 0.224D+00 0.776D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.66D-06 MaxDP=1.21D-04 DE=-1.15D-06 OVMax= 2.98D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.56D-06 CP: 1.00D+00 1.01D+00 E= -845.825461447577 Delta-E= 0.000000203354 Rises=F Damp=F DIIS: error= 6.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -845.825461650931 IErMin= 2 ErrMin= 5.11D-05 ErrMax= 6.22D-05 EMaxC= 1.00D-01 BMatC= 5.54D-07 BMatP= 3.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.554D+00 0.456D+00 Coeff: -0.101D-01 0.554D+00 0.456D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=6.83D-05 DE= 2.03D-07 OVMax= 1.66D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.10D-07 CP: 1.00D+00 1.01D+00 4.42D-01 E= -845.825462046561 Delta-E= -0.000000598984 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -845.825462046561 IErMin= 4 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 3.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-02 0.258D+00 0.219D+00 0.530D+00 Coeff: -0.648D-02 0.258D+00 0.219D+00 0.530D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=4.71D-06 DE=-5.99D-07 OVMax= 1.17D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.93D-08 CP: 1.00D+00 1.01D+00 4.53D-01 8.77D-01 E= -845.825462048265 Delta-E= -0.000000001705 Rises=F Damp=F DIIS: error= 6.97D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -845.825462048265 IErMin= 5 ErrMin= 6.97D-07 ErrMax= 6.97D-07 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-02 0.493D-01 0.438D-01 0.238D+00 0.670D+00 Coeff: -0.161D-02 0.493D-01 0.438D-01 0.238D+00 0.670D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.02D-08 MaxDP=1.42D-06 DE=-1.70D-09 OVMax= 5.33D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 1.00D+00 1.01D+00 4.52D-01 8.76D-01 7.22D-01 E= -845.825462048359 Delta-E= -0.000000000094 Rises=F Damp=F DIIS: error= 6.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -845.825462048359 IErMin= 6 ErrMin= 6.34D-07 ErrMax= 6.34D-07 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-03 0.890D-02 0.881D-02 0.102D+00 0.415D+00 0.466D+00 Coeff: -0.457D-03 0.890D-02 0.881D-02 0.102D+00 0.415D+00 0.466D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=1.05D-06 DE=-9.41D-11 OVMax= 3.87D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.01D+00 4.52D-01 8.80D-01 7.76D-01 CP: 5.41D-01 E= -845.825462048389 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -845.825462048389 IErMin= 7 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 3.49D-12 BMatP= 3.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-04-0.387D-02-0.293D-02 0.142D-01 0.108D+00 0.264D+00 Coeff-Com: 0.620D+00 Coeff: 0.257D-04-0.387D-02-0.293D-02 0.142D-01 0.108D+00 0.264D+00 Coeff: 0.620D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.27D-09 MaxDP=4.75D-07 DE=-2.91D-11 OVMax= 2.01D-06 SCF Done: E(RPBE1PBE) = -845.825462048 A.U. after 14 cycles Convg = 0.8269D-08 -V/T = 2.0089 KE= 8.383982271148D+02 PE=-4.952058409427D+03 EE= 1.771661391428D+03 Leave Link 502 at Thu May 22 19:00:35 2014, MaxMem= 33554432 cpu: 375.7 (Enter /usr/local/g09/l801.exe) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 7.38D-05 Largest core mixing into a valence orbital is 1.74D-05 Range of M.O.s used for correlation: 23 400 NBasis= 400 NAE= 73 NBE= 73 NFC= 22 NFV= 0 NROrb= 378 NOA= 51 NOB= 51 NVA= 327 NVB= 327 **** Warning!!: The largest alpha MO coefficient is 0.11456929D+02 **** Warning!!: The smallest alpha delta epsilon is 0.87682557D-01 Leave Link 801 at Thu May 22 19:00:35 2014, MaxMem= 33554432 cpu: 0.3 (Enter /usr/local/g09/l914.exe) RHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Would need an additional 9677700000 words for in-memory AO integral storage. 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") 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 24 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: 24 dimension of matrix: 33354 Iteration 1 Dimension 24 NMult 24 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 24. CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 12. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 24 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 24. CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 12. New state 1 was old state 2 New state 2 was old state 4 New state 3 was old state 1 New state 4 was old state 6 New state 5 was old state 3 No map to state 6 Excitation Energies [eV] at current iteration: Root 1 : 0.873684318938070 Root 2 : 2.213465341767968 Root 3 : 2.453093796907841 Root 4 : 3.102063211075709 Root 5 : 3.118645167867454 Root 6 : 3.131186661089991 Iteration 2 Dimension 36 NMult 36 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 5. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 5. Renormalizing I= 6 Err= 8.42D-02 Root 1 not converged, maximum delta is 0.811385641688477 Root 2 not converged, maximum delta is 0.124529421537875 Root 3 not converged, maximum delta is 0.092458770249558 Root 4 not converged, maximum delta is 0.067629564087194 Root 5 not converged, maximum delta is 0.095284734484333 Root 6 not converged, maximum delta is 0.038146509086567 Excitation Energies [eV] at current iteration: Root 1 : -0.229936010564913 Change is -1.103620329502983 Root 2 : 1.790355240332123 Change is -0.423110101435845 Root 3 : 1.955231396720486 Change is -0.497862400187355 Root 4 : 3.050204297940236 Change is -0.051858913135473 Root 5 : 3.065597675726465 Change is -0.053047492140988 Root 6 : 3.074141888826679 Change is -0.057044772263312 Iteration 3 Dimension 48 NMult 48 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 6. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 6. Renormalizing I= 6 Err= 7.62D-02 Root 1 not converged, maximum delta is 0.242184932565544 Root 2 not converged, maximum delta is 0.033351391631978 Root 3 not converged, maximum delta is 0.006281776930146 Root 4 not converged, maximum delta is 0.003228217559466 Root 5 not converged, maximum delta is 0.023290636124174 Root 6 not converged, maximum delta is 0.034098982221715 Excitation Energies [eV] at current iteration: Root 1 : -0.309394999322614 Change is -0.079458988757701 Root 2 : 1.753586413593248 Change is -0.036768826738876 Root 3 : 1.943368934596692 Change is -0.011862462123795 Root 4 : 3.049357855768419 Change is -0.000846442171817 Root 5 : 3.062432253146013 Change is -0.003165422580452 Root 6 : 3.074141791464474 Change is -0.000000097362206 Iteration 4 Dimension 60 NMult 60 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 6. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 6. Renormalizing I= 5 Err= 8.93D-05 Renormalizing I= 6 Err= 8.05D-02 Root 1 not converged, maximum delta is 0.007741786482835 Root 2 not converged, maximum delta is 0.011096146689345 Root 3 not converged, maximum delta is 0.005959759277530 Root 4 has converged. Root 5 not converged, maximum delta is 0.013831416010621 Root 6 not converged, maximum delta is 0.002076669028080 Excitation Energies [eV] at current iteration: Root 1 : -0.312077207572963 Change is -0.002682208250349 Root 2 : 1.750435505558180 Change is -0.003150908035067 Root 3 : 1.941816840519166 Change is -0.001552094077525 Root 4 : 3.049318891087301 Change is -0.000038964681119 Root 5 : 3.061231589168725 Change is -0.001200663977288 Root 6 : 3.061504965370219 Change is -0.012636826094255 Iteration 5 Dimension 70 NMult 70 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 6. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 6. Renormalizing I= 5 Err= 3.97D-03 Renormalizing I= 6 Err= 8.05D-02 Root 1 not converged, maximum delta is 0.002087064428786 Root 2 not converged, maximum delta is 0.001121100066918 Root 3 has converged. No map to state 4 Root 5 not converged, maximum delta is 0.002301902528905 Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.312338370263472 Change is -0.000261162690509 Root 2 : 1.750331210152628 Change is -0.000104295405552 Root 3 : 1.941764056269490 Change is -0.000052784249676 Root 4 : 2.916313941726842 Root 5 : 3.049318732228721 Change is -0.011912856940004 Root 6 : 3.061434734971805 Change is -0.000070230398414 Iteration 6 Dimension 78 NMult 78 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 8. CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 2. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 8. CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 2. Renormalizing I= 5 Err= 3.97D-03 Renormalizing I= 6 Err= 8.05D-02 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.065663498477821 Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.312349562475060 Change is -0.000011192211588 Root 2 : 1.750307991468262 Change is -0.000023218684366 Root 3 : 1.941764056268319 Change is -0.000000000001171 Root 4 : 2.819248924189468 Change is -0.097065017537373 Root 5 : 3.049318619920522 Change is -0.000000112308199 Root 6 : 3.061430646285013 Change is -0.000004088686792 Iteration 7 Dimension 80 NMult 80 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 0. Renormalizing I= 5 Err= 3.97D-03 Renormalizing I= 6 Err= 8.05D-02 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.013599809749427 Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.312349593542149 Change is -0.000000031067089 Root 2 : 1.750307991465206 Change is -0.000000000003057 Root 3 : 1.941764056268309 Change is -0.000000000000010 Root 4 : 2.812106378497814 Change is -0.007142545691654 Root 5 : 3.049318619917874 Change is -0.000000000002648 Root 6 : 3.061430646285009 Change is -0.000000000000004 Iteration 8 Dimension 82 NMult 82 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 0. Renormalizing I= 5 Err= 3.97D-03 Renormalizing I= 6 Err= 8.05D-02 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.005117026350173 Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.312349699703380 Change is -0.000000106161232 Root 2 : 1.750307991461948 Change is -0.000000000003258 Root 3 : 1.941764056268316 Change is 0.000000000000008 Root 4 : 2.811387364764671 Change is -0.000719013733143 Root 5 : 3.049318619916725 Change is -0.000000000001149 Root 6 : 3.061430646285010 Change is 0.000000000000001 Iteration 9 Dimension 84 NMult 84 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 0. Renormalizing I= 5 Err= 3.97D-03 Renormalizing I= 6 Err= 8.05D-02 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.312349716153119 Change is -0.000000016449739 Root 2 : 1.750307991460651 Change is -0.000000000001297 Root 3 : 1.941764056268315 Change is -0.000000000000001 Root 4 : 2.811362553707351 Change is -0.000024811057319 Root 5 : 3.049318619916123 Change is -0.000000000000602 Root 6 : 3.061430646285008 Change is -0.000000000000002 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 Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.9778 0.0000 0.9562 0.0455 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.3482 0.0000 0.0000 0.1213 0.0091 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 -0.0980 0.0000 0.0096 0.0898 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0338 0.0000 0.0000 0.0011 0.0068 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 -0.1555 6 0.0000 0.0000 -0.0001 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 1 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 2 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 3 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 3 1 2 3 1 0.000000D+00 0.000000D+00 0.264269D-02 2 0.000000D+00 0.000000D+00 -0.487079D-02 3 -0.840584D-05 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 0.000000D+00 -0.554044D-02 0.000000D+00 2 0.415358D-05 0.000000D+00 -0.730793D-05 3 0.000000D+00 -0.109295D-03 0.000000D+00 4 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 4 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 4 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 5 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 5 1 2 3 1 0.000000D+00 0.000000D+00 -0.337719D-02 2 0.000000D+00 0.000000D+00 0.277859D-03 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 0.000000D+00 0.191035D-02 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.279879D-02 0.000000D+00 6 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 6 1 2 3 1 0.000000D+00 0.000000D+00 -0.936101D-02 2 0.000000D+00 0.000000D+00 -0.482162D-03 3 0.000000D+00 -0.719847D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 6 1 2 3 1 0.000000D+00 0.420639D-02 0.000000D+00 2 -0.625818D-04 0.000000D+00 -0.355712D-04 3 0.000000D+00 -0.837659D-02 0.000000D+00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) R(au) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 -0.0959 0.0000 0.0959 0.0639 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0118 0.0000 0.0000 0.0118 0.0078 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Triplet-A' -0.3123 eV -3969.40 nm f=-0.0000 =2.000 67 -> 80 0.10061 69 -> 78 -0.10091 70 -> 77 -0.12768 71 -> 76 -0.11544 72 -> 75 -0.21747 73 -> 74 0.89130 70 <- 77 -0.11018 71 <- 76 -0.10877 72 <- 75 -0.17637 73 <- 74 0.57285 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -845.836940690 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Triplet-A' 1.7503 eV 708.36 nm f=0.0000 =2.000 70 -> 75 0.10106 72 -> 74 0.52312 73 -> 75 -0.45575 72 <- 74 0.10521 73 <- 75 -0.10015 Excited State 3: Singlet-A' 1.9418 eV 638.51 nm f=0.0455 =0.000 73 -> 74 0.71183 Excited State 4: Triplet-A' 2.8114 eV 441.01 nm f=0.0000 =2.000 70 -> 74 0.45521 72 -> 75 0.34724 73 -> 77 -0.36446 Excited State 5: Singlet-A' 3.0493 eV 406.60 nm f=0.0000 =0.000 72 -> 74 0.62944 73 -> 75 0.31380 Excited State 6: Singlet-A' 3.0614 eV 404.99 nm f=0.0091 =0.000 71 -> 74 0.52596 73 -> 76 0.46472 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 118. Leave Link 914 at Thu May 22 19:45:07 2014, MaxMem= 33554432 cpu: 2671.9 (Enter /usr/local/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 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") 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') (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 -- -10.25078 -10.25076 -10.25040 -10.25037 -10.24975 Alpha occ. eigenvalues -- -10.24975 -10.24934 -10.24934 -10.24173 -10.24172 Alpha occ. eigenvalues -- -10.24127 -10.24127 -10.24126 -10.24126 -10.24096 Alpha occ. eigenvalues -- -10.24096 -10.24067 -10.24067 -10.24014 -10.24014 Alpha occ. eigenvalues -- -10.23995 -10.23995 -0.91383 -0.89912 -0.87509 Alpha occ. eigenvalues -- -0.84268 -0.81613 -0.80180 -0.80031 -0.77626 Alpha occ. eigenvalues -- -0.75941 -0.74426 -0.70444 -0.68882 -0.63872 Alpha occ. eigenvalues -- -0.63632 -0.62351 -0.61203 -0.60499 -0.58836 Alpha occ. eigenvalues -- -0.53504 -0.53462 -0.53156 -0.50440 -0.49106 Alpha occ. eigenvalues -- -0.47853 -0.46807 -0.46256 -0.46143 -0.44295 Alpha occ. eigenvalues -- -0.43618 -0.43034 -0.42266 -0.42176 -0.42169 Alpha occ. eigenvalues -- -0.40885 -0.40703 -0.40339 -0.38627 -0.37377 Alpha occ. eigenvalues -- -0.36422 -0.35908 -0.34139 -0.34015 -0.33419 Alpha occ. eigenvalues -- -0.33321 -0.32075 -0.30008 -0.28668 -0.26845 Alpha occ. eigenvalues -- -0.24581 -0.22638 -0.17590 Alpha virt. eigenvalues -- -0.08822 -0.03167 -0.01251 0.01421 0.03665 Alpha virt. eigenvalues -- 0.04296 0.05501 0.10207 0.11145 0.11210 Alpha virt. eigenvalues -- 0.11286 0.13209 0.13498 0.14371 0.15964 Alpha virt. eigenvalues -- 0.16363 0.16560 0.18235 0.18555 0.18916 Alpha virt. eigenvalues -- 0.19455 0.19550 0.21024 0.22519 0.23363 Alpha virt. eigenvalues -- 0.23848 0.25511 0.25858 0.28174 0.28641 Alpha virt. eigenvalues -- 0.30086 0.30590 0.31497 0.31598 0.33118 Alpha virt. eigenvalues -- 0.33928 0.34859 0.36504 0.37173 0.40372 Alpha virt. eigenvalues -- 0.44211 0.45840 0.46684 0.48063 0.49435 Alpha virt. eigenvalues -- 0.50998 0.51742 0.52011 0.52818 0.53193 Alpha virt. eigenvalues -- 0.53922 0.55015 0.55469 0.55688 0.56081 Alpha virt. eigenvalues -- 0.56684 0.56981 0.57406 0.57638 0.57642 Alpha virt. eigenvalues -- 0.58532 0.58820 0.58843 0.60546 0.60711 Alpha virt. eigenvalues -- 0.61245 0.61566 0.62135 0.62218 0.62373 Alpha virt. eigenvalues -- 0.62788 0.62901 0.63388 0.64220 0.64382 Alpha virt. eigenvalues -- 0.64496 0.64876 0.65225 0.65898 0.66111 Alpha virt. eigenvalues -- 0.68309 0.69810 0.69877 0.70852 0.71994 Alpha virt. eigenvalues -- 0.76936 0.77493 0.77828 0.79872 0.81621 Alpha virt. eigenvalues -- 0.82353 0.82654 0.82905 0.84132 0.84202 Alpha virt. eigenvalues -- 0.84438 0.85041 0.85410 0.86143 0.86285 Alpha virt. eigenvalues -- 0.87276 0.87463 0.87661 0.88444 0.90321 Alpha virt. eigenvalues -- 0.90419 0.92688 0.92976 0.94735 0.95622 Alpha virt. eigenvalues -- 0.96671 0.96793 0.98455 0.98807 1.00646 Alpha virt. eigenvalues -- 1.01652 1.02720 1.03497 1.04116 1.05879 Alpha virt. eigenvalues -- 1.07446 1.07553 1.10309 1.11318 1.15354 Alpha virt. eigenvalues -- 1.16672 1.17290 1.18613 1.19818 1.19999 Alpha virt. eigenvalues -- 1.20740 1.22387 1.22707 1.24612 1.25911 Alpha virt. eigenvalues -- 1.26198 1.27261 1.28145 1.32170 1.32314 Alpha virt. eigenvalues -- 1.34161 1.34397 1.35696 1.35699 1.36061 Alpha virt. eigenvalues -- 1.36167 1.36676 1.39480 1.41666 1.41777 Alpha virt. eigenvalues -- 1.41901 1.41902 1.42071 1.43067 1.44509 Alpha virt. eigenvalues -- 1.45196 1.46315 1.46350 1.48312 1.51603 Alpha virt. eigenvalues -- 1.54007 1.56965 1.58170 1.59042 1.59477 Alpha virt. eigenvalues -- 1.61245 1.73086 1.73502 1.74246 1.74532 Alpha virt. eigenvalues -- 1.76401 1.78246 1.81353 1.81811 1.82717 Alpha virt. eigenvalues -- 1.82921 1.83322 1.84466 1.84824 1.87484 Alpha virt. eigenvalues -- 1.87579 1.88142 1.88408 1.88420 1.89740 Alpha virt. eigenvalues -- 1.89767 1.90679 1.93103 1.93407 1.94652 Alpha virt. eigenvalues -- 1.94899 1.95481 1.95536 1.95598 1.95921 Alpha virt. eigenvalues -- 1.96525 1.96645 2.00436 2.00485 2.01025 Alpha virt. eigenvalues -- 2.01733 2.02997 2.07155 2.07744 2.08445 Alpha virt. eigenvalues -- 2.08860 2.11940 2.12281 2.13993 2.20745 Alpha virt. eigenvalues -- 2.21515 2.21609 2.22981 2.24226 2.24248 Alpha virt. eigenvalues -- 2.29518 2.30054 2.30357 2.30612 2.30967 Alpha virt. eigenvalues -- 2.31365 2.32334 2.33188 2.34423 2.34427 Alpha virt. eigenvalues -- 2.34430 2.36657 2.38427 2.39062 2.39745 Alpha virt. eigenvalues -- 2.39869 2.42555 2.42638 2.42828 2.46947 Alpha virt. eigenvalues -- 2.47379 2.47854 2.47920 2.48971 2.49193 Alpha virt. eigenvalues -- 2.49368 2.50946 2.55691 2.56617 2.56920 Alpha virt. eigenvalues -- 2.57106 2.58177 2.59474 2.59481 2.59804 Alpha virt. eigenvalues -- 2.60889 2.61155 2.62130 2.62748 2.63539 Alpha virt. eigenvalues -- 2.65455 2.65539 2.67148 2.68533 2.71182 Alpha virt. eigenvalues -- 2.71989 2.72882 2.74188 2.74499 2.77220 Alpha virt. eigenvalues -- 2.77378 2.77847 2.78471 2.81975 2.83372 Alpha virt. eigenvalues -- 2.85007 2.86557 2.89950 2.89954 2.90516 Alpha virt. eigenvalues -- 2.93819 2.98411 2.98455 3.04444 3.07207 Alpha virt. eigenvalues -- 3.11156 3.12124 3.13633 3.16145 3.17677 Alpha virt. eigenvalues -- 3.21617 3.22686 3.25291 3.27457 3.27467 Alpha virt. eigenvalues -- 3.29724 3.33223 3.33443 3.39633 3.44000 Alpha virt. eigenvalues -- 3.46396 3.46919 3.48391 3.51203 3.51658 Alpha virt. eigenvalues -- 3.57325 3.71843 3.79916 3.89279 3.90163 Alpha virt. eigenvalues -- 4.13483 4.13816 4.14341 4.15523 4.17982 Alpha virt. eigenvalues -- 4.18306 4.18544 4.18787 4.20062 4.22566 Alpha virt. eigenvalues -- 4.26265 4.30467 4.37065 4.42040 4.45042 Alpha virt. eigenvalues -- 4.49793 4.52612 4.58028 4.62995 4.78434 Alpha virt. eigenvalues -- 4.93100 5.03710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204320 0.446943 -0.031109 -0.089380 0.446943 0.365621 2 C 0.446943 4.772784 0.475941 -0.031109 -0.014441 -0.035725 3 C -0.031109 0.475941 4.772786 0.446943 -0.024696 0.003640 4 C -0.089380 -0.031109 0.446943 5.204318 -0.031109 0.000625 5 C 0.446943 -0.014441 -0.024696 -0.031109 4.772785 -0.035725 6 H 0.365621 -0.035725 0.003640 0.000625 -0.035725 0.571945 7 C -0.069585 0.425641 -0.030093 0.013173 0.005961 -0.005961 8 C 0.013173 -0.030093 0.425641 -0.069584 0.000022 -0.000201 9 C 0.013173 0.000022 0.005961 -0.069584 -0.030094 -0.000201 10 C 0.000042 -0.000014 -0.000231 0.005865 -0.025014 0.000026 11 C 0.005865 -0.000231 -0.000014 0.000042 -0.013846 0.000041 12 C -0.069585 0.005961 0.000022 0.013173 0.425641 -0.005961 13 C -0.031109 -0.024696 -0.014441 0.446942 0.475942 0.003640 14 H 0.000625 0.003640 -0.035725 0.365621 0.003640 0.000022 15 H -0.000200 0.000024 0.000039 -0.005869 0.003607 0.000002 16 C -0.000004 0.000000 0.000001 -0.000205 0.000051 0.000000 17 C -0.000205 0.000001 0.000000 -0.000004 0.006468 -0.000003 18 H -0.005869 0.000039 0.000024 -0.000200 -0.036569 0.005899 19 C 0.000042 -0.025014 -0.013846 0.005865 -0.000014 0.000026 20 C 0.005865 -0.013845 -0.025014 0.000042 -0.000231 0.000041 21 C -0.000004 0.000051 0.006468 -0.000205 0.000000 0.000000 22 C 0.000000 0.000029 -0.000326 0.000002 0.000000 0.000000 23 C 0.000002 -0.000326 0.000029 0.000000 0.000000 0.000000 24 C -0.000205 0.006468 0.000051 -0.000004 0.000001 -0.000003 25 C 0.000000 0.000000 0.000000 0.000002 0.000029 0.000000 26 C 0.000002 0.000000 0.000000 0.000000 -0.000326 0.000000 27 H -0.005869 -0.036569 0.003607 -0.000200 0.000039 0.005899 28 H -0.000200 0.003607 -0.036569 -0.005869 0.000024 0.000002 29 H 0.000000 0.000000 0.000000 -0.000004 0.000015 0.000000 30 H -0.000004 0.000000 0.000000 0.000000 0.000139 0.000001 31 H 0.000000 0.000015 0.000139 -0.000004 0.000000 0.000000 32 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 33 H 0.000000 0.000004 0.000000 0.000000 0.000000 0.000000 34 H -0.000004 0.000139 0.000015 0.000000 0.000000 0.000001 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 7 8 9 10 11 12 1 C -0.069585 0.013173 0.013173 0.000042 0.005865 -0.069585 2 C 0.425641 -0.030093 0.000022 -0.000014 -0.000231 0.005961 3 C -0.030093 0.425641 0.005961 -0.000231 -0.000014 0.000022 4 C 0.013173 -0.069584 -0.069584 0.005865 0.000042 0.013173 5 C 0.005961 0.000022 -0.030094 -0.025014 -0.013846 0.425641 6 H -0.005961 -0.000201 -0.000201 0.000026 0.000041 -0.005961 7 C 5.208933 -0.090200 -0.000005 0.000000 0.000002 -0.000206 8 C -0.090200 5.208928 -0.000206 0.000002 0.000000 -0.000005 9 C -0.000005 -0.000206 5.208927 0.468945 -0.032906 -0.090200 10 C 0.000000 0.000002 0.468945 4.745597 0.488291 -0.032906 11 C 0.000002 0.000000 -0.032906 0.488291 4.745595 0.468945 12 C -0.000206 -0.000005 -0.090200 -0.032906 0.468945 5.208931 13 C 0.000022 0.005961 0.425642 -0.013846 -0.025014 -0.030093 14 H -0.000201 -0.005961 -0.005961 0.000041 0.000026 -0.000201 15 H 0.000000 -0.000003 0.366343 -0.036157 0.003704 0.000638 16 C 0.000000 0.000000 -0.073110 0.456341 -0.035821 0.012405 17 C 0.000000 0.000000 0.012405 -0.035822 0.456342 -0.073110 18 H -0.000003 0.000000 0.000638 0.003704 -0.036158 0.366343 19 C -0.032906 0.468945 0.000002 0.000000 0.000000 0.000000 20 C 0.468946 -0.032905 0.000000 0.000000 0.000000 0.000002 21 C 0.012405 -0.073109 0.000000 0.000000 0.000000 0.000000 22 C -0.000429 0.006752 0.000000 0.000000 0.000000 0.000000 23 C 0.006752 -0.000429 0.000000 0.000000 0.000000 0.000000 24 C -0.073110 0.012405 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.006752 -0.023590 -0.031247 -0.000429 26 C 0.000000 0.000000 -0.000429 -0.031247 -0.023590 0.006752 27 H 0.366342 0.000638 0.000000 0.000000 0.000000 -0.000003 28 H 0.000638 0.366343 -0.000003 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 -0.006604 -0.038800 0.003970 -0.000178 30 H 0.000000 0.000000 -0.000178 0.003970 -0.038800 -0.006604 31 H -0.000178 -0.006604 0.000000 0.000000 0.000000 0.000000 32 H 0.000010 -0.000195 0.000000 0.000000 0.000000 0.000000 33 H -0.000195 0.000010 0.000000 0.000000 0.000000 0.000000 34 H -0.006604 -0.000178 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 -0.000195 0.002631 0.000926 0.000010 36 H 0.000000 0.000000 0.000010 0.000926 0.002631 -0.000195 13 14 15 16 17 18 1 C -0.031109 0.000625 -0.000200 -0.000004 -0.000205 -0.005869 2 C -0.024696 0.003640 0.000024 0.000000 0.000001 0.000039 3 C -0.014441 -0.035725 0.000039 0.000001 0.000000 0.000024 4 C 0.446942 0.365621 -0.005869 -0.000205 -0.000004 -0.000200 5 C 0.475942 0.003640 0.003607 0.000051 0.006468 -0.036569 6 H 0.003640 0.000022 0.000002 0.000000 -0.000003 0.005899 7 C 0.000022 -0.000201 0.000000 0.000000 0.000000 -0.000003 8 C 0.005961 -0.005961 -0.000003 0.000000 0.000000 0.000000 9 C 0.425642 -0.005961 0.366343 -0.073110 0.012405 0.000638 10 C -0.013846 0.000041 -0.036157 0.456341 -0.035822 0.003704 11 C -0.025014 0.000026 0.003704 -0.035821 0.456342 -0.036158 12 C -0.030093 -0.000201 0.000638 0.012405 -0.073110 0.366343 13 C 4.772786 -0.035725 -0.036569 0.006468 0.000051 0.003607 14 H -0.035725 0.571945 0.005899 -0.000003 0.000000 0.000002 15 H -0.036569 0.005899 0.572849 -0.006285 -0.000198 0.000022 16 C 0.006468 -0.000003 -0.006285 4.965861 -0.055926 -0.000198 17 C 0.000051 0.000000 -0.000198 -0.055926 4.965862 -0.006285 18 H 0.003607 0.000002 0.000022 -0.000198 -0.006285 0.572849 19 C -0.000231 0.000041 0.000000 0.000000 0.000000 0.000000 20 C -0.000014 0.000026 0.000000 0.000000 0.000000 0.000000 21 C 0.000001 -0.000003 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C -0.000326 0.000000 0.000125 0.557576 -0.036159 0.000023 26 C 0.000029 0.000000 0.000023 -0.036159 0.557576 0.000125 27 H 0.000024 0.000002 0.000000 0.000000 0.000000 0.000001 28 H 0.000039 0.005899 0.000001 0.000000 0.000000 0.000000 29 H 0.000139 0.000001 0.005712 0.374581 0.000462 0.000002 30 H 0.000015 0.000000 0.000002 0.000462 0.374581 0.005712 31 H 0.000000 0.000001 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000004 0.000000 -0.000012 -0.031358 0.003712 0.000000 36 H 0.000000 0.000000 0.000000 0.003712 -0.031358 -0.000012 19 20 21 22 23 24 1 C 0.000042 0.005865 -0.000004 0.000000 0.000002 -0.000205 2 C -0.025014 -0.013845 0.000051 0.000029 -0.000326 0.006468 3 C -0.013846 -0.025014 0.006468 -0.000326 0.000029 0.000051 4 C 0.005865 0.000042 -0.000205 0.000002 0.000000 -0.000004 5 C -0.000014 -0.000231 0.000000 0.000000 0.000000 0.000001 6 H 0.000026 0.000041 0.000000 0.000000 0.000000 -0.000003 7 C -0.032906 0.468946 0.012405 -0.000429 0.006752 -0.073110 8 C 0.468945 -0.032905 -0.073109 0.006752 -0.000429 0.012405 9 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 13 C -0.000231 -0.000014 0.000001 0.000000 0.000000 0.000000 14 H 0.000041 0.000026 -0.000003 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.745605 0.488287 0.456342 -0.023589 -0.031247 -0.035820 20 C 0.488287 4.745592 -0.035822 -0.031246 -0.023591 0.456344 21 C 0.456342 -0.035822 4.965859 0.557575 -0.036159 -0.055927 22 C -0.023589 -0.031246 0.557575 4.886288 0.477561 -0.036158 23 C -0.031247 -0.023591 -0.036159 0.477561 4.886283 0.557577 24 C -0.035820 0.456344 -0.055927 -0.036158 0.557577 4.965863 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.003704 -0.036157 -0.000198 0.000023 0.000125 -0.006285 28 H -0.036158 0.003704 -0.006285 0.000125 0.000023 -0.000198 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.038801 0.003970 0.374582 -0.038715 0.004073 0.000462 32 H 0.002631 0.000926 -0.031358 0.375531 -0.037372 0.003712 33 H 0.000926 0.002631 0.003712 -0.037372 0.375532 -0.031358 34 H 0.003970 -0.038801 0.000462 0.004073 -0.038715 0.374580 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000002 -0.005869 -0.000200 0.000000 -0.000004 2 C 0.000000 0.000000 -0.036569 0.003607 0.000000 0.000000 3 C 0.000000 0.000000 0.003607 -0.036569 0.000000 0.000000 4 C 0.000002 0.000000 -0.000200 -0.005869 -0.000004 0.000000 5 C 0.000029 -0.000326 0.000039 0.000024 0.000015 0.000139 6 H 0.000000 0.000000 0.005899 0.000002 0.000000 0.000001 7 C 0.000000 0.000000 0.366342 0.000638 0.000000 0.000000 8 C 0.000000 0.000000 0.000638 0.366343 0.000000 0.000000 9 C 0.006752 -0.000429 0.000000 -0.000003 -0.006604 -0.000178 10 C -0.023590 -0.031247 0.000000 0.000000 -0.038800 0.003970 11 C -0.031247 -0.023590 0.000000 0.000000 0.003970 -0.038800 12 C -0.000429 0.006752 -0.000003 0.000000 -0.000178 -0.006604 13 C -0.000326 0.000029 0.000024 0.000039 0.000139 0.000015 14 H 0.000000 0.000000 0.000002 0.005899 0.000001 0.000000 15 H 0.000125 0.000023 0.000000 0.000001 0.005712 0.000002 16 C 0.557576 -0.036159 0.000000 0.000000 0.374581 0.000462 17 C -0.036159 0.557576 0.000000 0.000000 0.000462 0.374581 18 H 0.000023 0.000125 0.000001 0.000000 0.000002 0.005712 19 C 0.000000 0.000000 0.003704 -0.036158 0.000000 0.000000 20 C 0.000000 0.000000 -0.036157 0.003704 0.000000 0.000000 21 C 0.000000 0.000000 -0.000198 -0.006285 0.000000 0.000000 22 C 0.000000 0.000000 0.000023 0.000125 0.000000 0.000000 23 C 0.000000 0.000000 0.000125 0.000023 0.000000 0.000000 24 C 0.000000 0.000000 -0.006285 -0.000198 0.000000 0.000000 25 C 4.886288 0.477560 0.000000 0.000000 -0.038716 0.004073 26 C 0.477560 4.886287 0.000000 0.000000 0.004073 -0.038716 27 H 0.000000 0.000000 0.572850 0.000022 0.000000 0.000000 28 H 0.000000 0.000000 0.000022 0.572850 0.000000 0.000000 29 H -0.038716 0.004073 0.000000 0.000000 0.573598 0.000018 30 H 0.004073 -0.038716 0.000000 0.000000 0.000018 0.573598 31 H 0.000000 0.000000 0.000002 0.005712 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 -0.000012 0.000000 0.000000 33 H 0.000000 0.000000 -0.000012 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.005712 0.000002 0.000000 0.000000 35 H 0.375532 -0.037372 0.000000 0.000000 -0.005044 -0.000173 36 H -0.037372 0.375532 0.000000 0.000000 -0.000173 -0.005044 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 -0.000004 0.000000 0.000000 2 C 0.000015 0.000000 0.000004 0.000139 0.000000 0.000000 3 C 0.000139 0.000004 0.000000 0.000015 0.000000 0.000000 4 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 6 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 7 C -0.000178 0.000010 -0.000195 -0.006604 0.000000 0.000000 8 C -0.006604 -0.000195 0.000010 -0.000178 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 -0.000195 0.000010 10 C 0.000000 0.000000 0.000000 0.000000 0.002631 0.000926 11 C 0.000000 0.000000 0.000000 0.000000 0.000926 0.002631 12 C 0.000000 0.000000 0.000000 0.000000 0.000010 -0.000195 13 C 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 14 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 -0.000012 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 -0.031358 0.003712 17 C 0.000000 0.000000 0.000000 0.000000 0.003712 -0.031358 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 19 C -0.038801 0.002631 0.000926 0.003970 0.000000 0.000000 20 C 0.003970 0.000926 0.002631 -0.038801 0.000000 0.000000 21 C 0.374582 -0.031358 0.003712 0.000462 0.000000 0.000000 22 C -0.038715 0.375531 -0.037372 0.004073 0.000000 0.000000 23 C 0.004073 -0.037372 0.375532 -0.038715 0.000000 0.000000 24 C 0.000462 0.003712 -0.031358 0.374580 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.375532 -0.037372 26 C 0.000000 0.000000 0.000000 0.000000 -0.037372 0.375532 27 H 0.000002 0.000000 -0.000012 0.005712 0.000000 0.000000 28 H 0.005712 -0.000012 0.000000 0.000002 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 -0.005044 -0.000173 30 H 0.000000 0.000000 0.000000 0.000000 -0.000173 -0.005044 31 H 0.573597 -0.005044 -0.000173 0.000018 0.000000 0.000000 32 H -0.005044 0.566770 -0.004310 -0.000173 0.000000 0.000000 33 H -0.000173 -0.004310 0.566769 -0.005044 0.000000 0.000000 34 H 0.000018 -0.000173 -0.005044 0.573600 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.566770 -0.004310 36 H 0.000000 0.000000 0.000000 0.000000 -0.004310 0.566770 Mulliken atomic charges: 1 1 C -0.199287 2 C 0.070754 3 C 0.070753 4 C -0.199285 5 C 0.070754 6 H 0.126350 7 C -0.199148 8 C -0.199145 9 C -0.199144 10 C 0.061244 11 C 0.061246 12 C -0.199148 13 C 0.070752 14 H 0.126350 15 H 0.126304 16 C -0.138390 17 C -0.138391 18 H 0.126304 19 C 0.061239 20 C 0.061251 21 C -0.138387 22 C -0.140125 23 C -0.140118 24 C -0.138395 25 C -0.140122 26 C -0.140122 27 H 0.126304 28 H 0.126303 29 H 0.126946 30 H 0.126946 31 H 0.126946 32 H 0.128879 33 H 0.128880 34 H 0.126944 35 H 0.128879 36 H 0.128879 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072937 2 C 0.070754 3 C 0.070753 4 C -0.072935 5 C 0.070754 7 C -0.072844 8 C -0.072842 9 C -0.072840 10 C 0.061244 11 C 0.061246 12 C -0.072844 13 C 0.070752 16 C -0.011445 17 C -0.011445 19 C 0.061239 20 C 0.061251 21 C -0.011441 22 C -0.011245 23 C -0.011238 24 C -0.011450 25 C -0.011243 26 C -0.011243 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 9264.2275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.1705 YY= -107.5424 ZZ= -133.7599 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3204 YY= 7.9485 ZZ= -18.2690 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0003 ZZZ= 0.0000 XYY= -0.0005 XXY= 0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10100.0108 YYYY= -1077.2419 ZZZZ= -139.3699 XXXY= -0.0023 XXXZ= 0.0000 YYYX= -0.0019 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1903.7075 XXZZ= -2151.9095 YYZZ= -246.8770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0012 N-N= 1.496173328836D+03 E-N=-4.952058390761D+03 KE= 8.383982271148D+02 Symmetry A' KE= 8.150918740730D+02 Symmetry A" KE= 2.330635304184D+01 Leave Link 601 at Thu May 22 19:45:08 2014, MaxMem= 33554432 cpu: 0.4 (Enter /usr/local/g09/l9999.exe) 1\1\GINC-NODO07\SP\RTD-PBE1PBE-FC\6-31G(d,p)\C22H14\LMC\22-May-2014\0\ \#PBE1PBE TD(50-50) 6-31G** Geom=Connect\\Pentaceno MP2|4-31G** (tripl etes)\\0,1\C,0,-0.0035971174,0.,-0.002160923\C,0,-0.015772296,0.,1.398 6755734\C,0,1.2491173933,0.,2.1175985678\C,0,2.4464646058,0.,1.3903765 669\C,0,1.1937495688,0.,-0.7293830166\H,0,-0.9473408837,0.,-0.53855631 76\C,0,-1.2151968369,0.,2.1341513435\C,0,1.2309159528,0.,3.5244445485\ C,0,3.658065957,0.,-0.7459343247\C,0,3.6628436681,0.,-2.1387281097\C,0 ,2.4061734639,0.,-2.8529803868\C,0,1.2119529273,0.,-2.136227978\C,0,2. 4586390909,0.,-0.010459863\H,0,3.3902086048,0.,1.9267711594\H,0,4.6028 813742,0.,-0.211511331\C,0,4.8757885525,0.,-2.8896343493\C,0,2.4307168 024,0.,-4.2793365845\H,0,0.2693558716,0.,-2.6745548517\C,0,0.0366977,0 .,4.241200896\C,0,-1.2199816265,0.,3.5269440588\C,0,0.0121598839,0.,5. 6675575232\C,0,-1.1744044141,0.,6.3492768793\C,0,-2.4115050076,0.,5.64 61551611\C,0,-2.4329147528,0.,4.2778665222\C,0,4.8543830314,0.,-4.2579 245995\C,0,3.6172824858,0.,-4.9610536289\H,0,-2.1600143489,0.,1.599731 1823\H,0,2.1735152566,0.,4.0627667556\H,0,5.8174752223,0.,-2.353467812 8\H,0,1.4882212837,0.,-4.8140799101\H,0,0.9546593123,0.,6.2022923807\H ,0,-1.1771486202,0.,7.4313187537\H,0,-3.339768642,0.,6.2021644664\H,0, -3.3745997818,0.,3.741694794\H,0,5.7826515374,0.,-4.8139263024\H,0,3.6 20026165,0.,-6.0430946521\\Version=EM64L-G09RevA.01\State=1-A'\HF=-845 .825462\RMSD=8.269e-09\PG=CS [SG(C22H14)]\\@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 50 minutes 54.2 seconds. File lengths (MBytes): RWF= 380 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu May 22 19:45:08 2014.