Entering Gaussian System, Link 0=g09 Initial command: /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/l1.exe /scratch/lililin/6T-se/Gau-14586.inp -scrdir=/scratch/lililin/6T-se/ Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/l1.exe PID= 14587. 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.02, 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.02 11-Jun-2009 25-Aug-2011 ****************************************** %chk=6T-se.chk ------------------------------------------------- #p b3lyp/6-31g(d,p) iop(3/33=1) iop(6/7=3) nosymm ------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,33=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Thu Aug 25 11:15:44 2011, MaxMem= 0 cpu: 0.3 (Enter /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -11.0558 0.09897 -0.00026 C -10.5377 1.36447 0.00016 C -9.11529 1.38069 0.00029 C -8.54766 0.12305 0.00001 S -9.80593 -1.10482 -0.00045 H -12.09296 -0.20507 -0.00045 H -11.14959 2.25902 0.00036 H -8.52702 2.29145 0.00062 C -7.14977 -0.24628 0.00005 C -6.58104 -1.50387 0.00017 S -5.89414 0.98332 -0.00007 C -5.16697 -1.49351 0.00019 H -7.1695 -2.41445 0.00027 C -4.61734 -0.22629 0.00009 H -4.56513 -2.3953 0.00031 C -3.22968 0.16378 0.00009 C -2.67963 1.43147 0.00012 S -1.95365 -1.04648 0.00005 C -1.26673 1.44272 0.00011 H -3.282 2.33289 0.00016 C -0.69659 0.18381 0.0001 H -0.6787 2.35357 0.00013 C 0.69659 -0.18381 0.00009 C 1.26673 -1.44272 0.00009 S 1.95365 1.04648 0.00005 C 2.67963 -1.43147 0.00009 H 0.6787 -2.35357 0.0001 C 3.22968 -0.16378 0.00006 H 3.282 -2.33289 0.0001 C 4.61734 0.22629 0.00005 C 5.16697 1.49351 0.0001 S 5.89414 -0.98332 -0.00003 C 6.58104 1.50387 0.00007 H 4.56513 2.3953 0.00016 C 7.14977 0.24628 0.00002 H 7.1695 2.41445 0.00012 C 8.54766 -0.12305 0. C 9.11529 -1.38069 0.00023 S 9.80593 1.10481 -0.00039 C 10.5377 -1.36447 0.00013 H 8.52702 -2.29145 0.0005 C 11.0558 -0.09897 -0.00019 H 11.14959 -2.25903 0.0003 H 12.09296 0.20507 -0.00034 NAtoms= 44 NQM= 44 NQMF= 0 NMic= 0 NMicF= 0 NTot= 44. 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 32 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 1 1 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 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 32 12 1 12 1 12 12 32 12 1 AtmWgt= 31.9720718 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 31.9720718 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 1 12 12 32 12 1 12 1 12 AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 31.9720718 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 0 1 0 0 0 0 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 32 12 1 12 1 12 12 32 12 AtmWgt= 12.0000000 31.9720718 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 31.9720718 12.0000000 NucSpn= 0 0 0 1 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 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 Atom 41 42 43 44 IAtWgt= 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu Aug 25 11:15:44 2011, MaxMem= 33554432 cpu: 1.0 (Enter /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -11.055801 0.098973 -0.000256 2 6 0 -10.537702 1.364468 0.000164 3 6 0 -9.115289 1.380692 0.000294 4 6 0 -8.547658 0.123051 0.000012 5 16 0 -9.805927 -1.104815 -0.000454 6 1 0 -12.092964 -0.205073 -0.000445 7 1 0 -11.149589 2.259024 0.000364 8 1 0 -8.527019 2.291450 0.000621 9 6 0 -7.149775 -0.246283 0.000054 10 6 0 -6.581038 -1.503873 0.000169 11 16 0 -5.894139 0.983316 -0.000072 12 6 0 -5.166971 -1.493507 0.000194 13 1 0 -7.169501 -2.414453 0.000268 14 6 0 -4.617336 -0.226287 0.000087 15 1 0 -4.565127 -2.395296 0.000309 16 6 0 -3.229675 0.163781 0.000090 17 6 0 -2.679631 1.431474 0.000123 18 16 0 -1.953651 -1.046478 0.000047 19 6 0 -1.266728 1.442724 0.000107 20 1 0 -3.282004 2.332894 0.000157 21 6 0 -0.696590 0.183813 0.000095 22 1 0 -0.678698 2.353566 0.000125 23 6 0 0.696590 -0.183811 0.000088 24 6 0 1.266727 -1.442724 0.000088 25 16 0 1.953651 1.046479 0.000049 26 6 0 2.679630 -1.431474 0.000088 27 1 0 0.678697 -2.353565 0.000104 28 6 0 3.229675 -0.163781 0.000062 29 1 0 3.282003 -2.332894 0.000104 30 6 0 4.617337 0.226287 0.000048 31 6 0 5.166971 1.493507 0.000101 32 16 0 5.894139 -0.983316 -0.000033 33 6 0 6.581038 1.503874 0.000072 34 1 0 4.565126 2.395296 0.000163 35 6 0 7.149775 0.246283 0.000024 36 1 0 7.169500 2.414453 0.000115 37 6 0 8.547658 -0.123051 0.000000 38 6 0 9.115288 -1.380693 0.000233 39 16 0 9.805928 1.104814 -0.000385 40 6 0 10.537702 -1.364469 0.000130 41 1 0 8.527018 -2.291450 0.000495 42 6 0 11.055801 -0.098974 -0.000194 43 1 0 11.149588 -2.259025 0.000295 44 1 0 12.092965 0.205071 -0.000335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367444 0.000000 3 C 2.325595 1.422506 0.000000 4 C 2.508259 2.345504 1.379806 0.000000 5 S 1.735307 2.575433 2.579676 1.758094 0.000000 6 H 1.080810 2.209593 3.373603 3.560458 2.457656 7 H 2.162086 1.083806 2.215817 3.366367 3.622270 8 H 3.346893 2.214078 1.084224 2.168497 3.629080 9 C 3.921255 3.751342 2.551528 1.445851 2.791455 10 C 4.753169 4.886980 3.839680 2.552347 3.249486 11 S 5.236871 4.659180 3.245569 2.789484 4.434228 12 C 6.100353 6.083812 4.883670 3.747306 4.655212 13 H 4.628244 5.062116 4.264882 2.887602 2.943789 14 C 6.446676 6.130354 4.776396 3.945817 5.262441 15 H 6.953433 7.057441 5.912872 4.711966 5.397344 16 C 7.826394 7.406005 6.010102 5.318139 6.697494 17 C 8.481497 7.858357 6.435858 6.012130 7.564183 18 S 9.173941 8.916198 7.561760 6.696919 7.852493 19 C 9.880871 9.271304 7.848806 7.399559 8.911110 20 H 8.088407 7.320041 5.910491 5.710562 7.374240 21 C 10.359558 9.911682 8.503353 7.851303 9.200032 22 H 10.619202 9.908495 8.492500 8.178981 9.760467 23 C 11.755793 11.340480 9.935826 9.249340 10.542823 24 C 12.418596 12.133626 10.759086 9.938501 11.077809 25 S 13.043911 12.495400 11.073984 10.541831 11.954737 26 C 13.820432 13.509817 12.125526 11.334396 12.489829 27 H 11.988052 11.816572 10.481738 9.552971 10.558727 28 C 14.287892 13.851939 12.441203 11.780825 13.069524 29 H 14.542579 14.305759 12.941544 12.081910 13.145421 30 C 15.673655 15.197719 13.781062 13.165400 14.484557 31 C 16.282600 15.705203 14.282706 13.782931 15.196676 32 S 16.984458 16.598719 15.194455 14.484114 15.700536 33 C 17.692706 17.119308 15.696810 15.191580 16.593308 34 H 15.788808 15.137966 13.717987 13.308201 14.791144 35 C 18.206172 17.722787 16.304576 15.697917 17.009447 36 H 18.371800 17.738305 16.317568 15.883311 17.336389 37 C 19.604716 19.143241 17.726842 17.097087 18.379824 38 C 20.225287 19.843788 18.438524 17.726841 18.923226 39 S 20.885963 20.345287 18.923228 18.379825 19.735940 40 C 21.643037 21.251347 19.843789 19.143241 20.345286 41 H 19.728176 19.412091 18.020422 17.244546 18.371308 42 C 22.112488 21.643037 20.225288 19.604716 20.885962 43 H 22.330236 21.987911 20.589142 19.840761 20.987277 44 H 23.149009 22.660346 21.240813 20.640786 21.938033 6 7 8 9 10 6 H 0.000000 7 H 2.638509 0.000000 8 H 4.352998 2.622770 0.000000 9 C 4.943361 4.719648 2.887367 0.000000 10 C 5.662880 5.918704 4.265128 1.380215 0.000000 11 S 6.311711 5.408067 2.939944 1.757423 2.580298 12 C 7.044817 7.062097 5.061208 2.342452 1.414105 13 H 5.396466 6.138606 4.897793 2.168260 1.084179 14 C 7.475658 6.989070 4.650228 2.532518 2.342723 15 H 7.839988 8.063364 6.136952 3.361348 2.204208 16 C 8.870961 8.192379 5.708663 3.941489 3.743355 17 C 9.554534 8.510290 5.910288 4.774626 4.882339 18 S 10.174165 9.771981 7.372308 5.257377 4.649938 19 C 10.950919 9.916516 7.309731 6.120701 6.076539 20 H 9.169204 7.867932 5.245179 4.648850 5.060080 21 C 11.403007 10.657002 8.109115 6.467502 6.121684 22 H 11.697525 10.471318 7.848567 6.973812 7.051060 23 C 12.789572 12.095429 9.549968 7.846614 7.396380 24 C 13.416897 12.956382 10.481484 8.501116 7.848003 25 S 14.102261 13.159224 10.554354 9.194759 8.907593 26 C 14.823414 14.313178 11.808859 9.900600 9.260951 27 H 12.951114 12.695839 10.311226 8.107133 7.309291 28 C 15.322695 14.581948 12.010329 10.379778 9.901815 29 H 15.521509 15.144522 12.682175 10.638418 9.897821 30 C 16.715868 15.897420 13.305600 11.776597 11.331242 31 C 17.343314 16.334508 13.717218 12.439015 12.124356 32 S 18.003931 17.349393 14.788303 13.064720 12.486033 33 C 18.752036 17.746701 15.128571 13.841903 13.501362 34 H 16.859830 15.715306 13.092557 12.009032 11.808492 35 C 19.248032 18.409722 15.809636 14.308031 13.841903 36 H 19.439764 18.319748 15.697001 14.564380 14.297922 37 C 20.640785 19.840762 17.244547 15.697917 15.191580 38 C 21.240811 20.589142 18.020423 16.304575 15.696809 39 S 21.938033 20.987279 18.371311 17.009448 16.593309 40 C 22.660345 21.987912 19.412092 17.722787 17.119308 41 H 20.725265 20.195932 17.659081 15.809635 15.128570 42 C 23.149008 22.330237 19.728177 18.206172 17.692706 43 H 23.333130 22.752276 20.195932 18.409721 17.746700 44 H 24.189406 23.333132 20.725268 19.248033 18.752037 11 12 13 14 15 11 S 0.000000 12 C 2.581361 0.000000 13 H 3.629240 2.204148 0.000000 14 C 1.758797 1.381284 3.361788 0.000000 15 H 3.630605 1.084177 2.604444 2.169637 0.000000 16 C 2.787652 2.549455 4.708452 1.441442 2.886574 17 C 3.245598 3.839580 5.911860 2.550073 4.266060 18 S 4.432551 3.244266 5.392258 2.787101 2.939237 19 C 4.650160 4.881941 7.051280 3.743284 5.060616 20 H 2.940172 4.265495 6.135954 2.886610 4.899203 21 C 5.258681 4.774695 6.974924 3.942135 4.649450 22 H 5.392440 5.911393 8.053852 4.708345 6.136450 23 C 6.693272 6.008049 8.176255 5.314096 5.707568 24 C 7.560666 6.433898 8.492008 6.008487 5.909138 25 S 7.848044 7.560078 9.757559 6.693116 7.371586 26 C 8.907341 7.846846 9.898062 7.395822 7.308588 27 H 7.371360 5.908598 7.848434 5.707300 5.243990 28 C 9.195641 8.501284 10.639943 7.847260 8.107934 29 H 9.756989 8.490567 10.451822 8.175411 7.847378 30 C 10.538701 9.934303 12.079034 9.245756 9.549363 31 C 11.072870 10.756980 12.940660 9.934302 10.480292 32 S 11.951198 11.072870 13.141798 10.538700 10.554143 33 C 12.486033 12.124356 14.297923 11.331242 11.808494 34 H 10.554142 10.480291 12.682080 9.549362 10.310737 35 C 13.064720 12.439015 14.564381 11.776596 12.009033 36 H 13.141797 12.940659 15.130277 12.079032 12.682080 37 C 14.484114 13.782931 15.883312 13.165399 13.308202 38 C 15.194454 14.282705 16.317568 13.781060 13.717987 39 S 15.700537 15.196677 17.336390 14.484556 14.791146 40 C 16.598720 15.705203 17.738306 15.197718 15.137967 41 H 14.788302 13.717217 15.697001 13.305598 13.092557 42 C 16.984458 16.282600 18.371801 15.673654 15.788809 43 H 17.349392 16.334507 18.319748 15.897419 15.715306 44 H 18.003932 17.343315 19.439766 16.715868 16.859832 16 17 18 19 20 16 C 0.000000 17 C 1.381881 0.000000 18 S 1.758682 2.582110 0.000000 19 C 2.342831 1.412948 2.582245 0.000000 20 H 2.169744 1.084164 3.631071 2.203121 0.000000 21 C 2.533164 2.342885 1.758925 1.381996 3.361981 22 H 3.361940 2.203176 3.631226 1.084164 2.603388 23 C 3.941621 3.742728 2.787108 2.549556 4.707761 24 C 4.774776 4.882085 3.244664 3.839818 5.911535 25 S 5.257949 4.649250 4.432548 3.244665 5.391377 26 C 6.120843 6.076031 4.649249 4.882085 7.050642 27 H 4.648914 5.060127 2.939002 4.265734 6.135964 28 C 6.467650 6.120844 5.257948 4.774777 6.973905 29 H 6.973904 7.050642 5.391376 5.911535 8.053308 30 C 7.847261 7.395824 6.693117 6.008489 8.175413 31 C 8.501284 7.846847 7.560078 6.433899 8.490568 32 S 9.195641 8.907342 7.848044 7.560667 9.756990 33 C 9.901815 9.260952 8.907593 7.848004 9.897822 34 H 8.107933 7.308588 7.371585 5.909138 7.847378 35 C 10.379778 9.900601 9.194759 8.501117 10.638419 36 H 10.639942 9.898062 9.757557 8.492008 10.451822 37 C 11.780825 11.334397 10.541831 9.938502 12.081911 38 C 12.441202 12.125527 11.073983 10.759086 12.941545 39 S 13.069525 12.489831 11.954738 11.077811 13.145423 40 C 13.851939 13.509818 12.495400 12.133627 14.305760 41 H 12.010328 11.808859 10.554354 10.481484 12.682175 42 C 14.287892 13.820433 13.043911 12.418597 14.542580 43 H 14.581948 14.313179 13.159223 12.956383 15.144523 44 H 15.322696 14.823416 14.102262 13.416899 15.521511 21 22 23 24 25 21 C 0.000000 22 H 2.169827 0.000000 23 C 1.440867 2.886122 0.000000 24 C 2.549556 4.265735 1.381998 0.000000 25 S 2.787108 2.939003 1.758925 2.582246 0.000000 26 C 3.742728 5.060128 2.342885 1.412948 2.582111 27 H 2.886122 4.898939 2.169828 1.084164 3.631227 28 C 3.941621 4.648916 2.533164 2.342832 1.758683 29 H 4.707761 6.135964 3.361981 2.203121 3.631072 30 C 5.314097 5.707303 3.942136 3.743285 2.787102 31 C 6.008048 5.908599 4.774694 4.881942 3.244266 32 S 6.693273 7.371361 5.258681 4.650161 4.432552 33 C 7.396380 7.309292 6.121684 6.076540 4.649938 34 H 5.707566 5.243990 4.649448 5.060616 2.939236 35 C 7.846614 8.107135 6.467502 6.120702 5.257378 36 H 8.176254 7.848434 6.974922 7.051280 5.392257 37 C 9.249340 9.552972 7.851303 7.399560 6.696919 38 C 9.935826 10.481739 8.503352 7.848806 7.561760 39 S 10.542824 10.558729 9.200032 8.911111 7.852494 40 C 11.340480 11.816574 9.911682 9.271305 8.916199 41 H 9.549967 10.311226 8.109115 7.309731 7.372308 42 C 11.755793 11.988053 10.359558 9.880872 9.173941 43 H 12.095429 12.695840 10.657001 9.916516 9.771981 44 H 12.789573 12.951116 11.403008 10.950920 10.174166 26 27 28 29 30 26 C 0.000000 27 H 2.203176 0.000000 28 C 1.381881 3.361940 0.000000 29 H 1.084164 2.603388 2.169744 0.000000 30 C 2.550074 4.708346 1.441443 2.886611 0.000000 31 C 3.839581 5.911393 2.549455 4.265495 1.381283 32 S 3.245599 5.392441 2.787652 2.940173 1.758796 33 C 4.882341 7.051061 3.743355 5.060081 2.342723 34 H 4.266060 6.136449 2.886573 4.899203 2.169637 35 C 4.774627 6.973812 3.941489 4.648851 2.532517 36 H 5.911860 8.053851 4.708451 6.135954 3.361786 37 C 6.012131 8.178982 5.318139 5.710563 3.945816 38 C 6.435858 8.492499 6.010101 5.910491 4.776395 39 S 7.564184 9.760468 6.697495 7.374241 5.262441 40 C 7.858358 9.908496 7.406005 7.320042 6.130353 41 H 5.910288 7.848567 5.708662 5.245179 4.650226 42 C 8.481497 10.619203 7.826394 8.088407 6.446675 43 H 8.510290 10.471318 8.192379 7.867932 6.989069 44 H 9.554536 11.697527 8.870962 9.169205 7.475658 31 32 33 34 35 31 C 0.000000 32 S 2.581361 0.000000 33 C 1.414105 2.580299 0.000000 34 H 1.084177 3.630605 2.204208 0.000000 35 C 2.342452 1.757423 1.380216 3.361349 0.000000 36 H 2.204147 3.629240 1.084178 2.604444 2.168260 37 C 3.747306 2.789484 2.552348 4.711967 1.445851 38 C 4.883670 3.245568 3.839681 5.912873 2.551527 39 S 4.655213 4.434228 3.249487 5.397347 2.791456 40 C 6.083813 4.659180 4.886981 7.057443 3.751343 41 H 5.061207 2.939943 4.265129 6.136952 2.887367 42 C 6.100354 5.236871 4.753170 6.953434 3.921255 43 H 7.062096 5.408066 5.918704 8.063364 4.719647 44 H 7.044818 6.311712 5.662882 7.839990 4.943362 36 37 38 39 40 36 H 0.000000 37 C 2.887602 0.000000 38 C 4.264883 1.379807 0.000000 39 S 2.943791 1.758094 2.579676 0.000000 40 C 5.062118 2.345505 1.422507 2.575432 0.000000 41 H 4.897793 2.168497 1.084223 3.629080 2.214079 42 C 4.628245 2.508259 2.325596 1.735306 1.367444 43 H 6.138607 3.366367 2.215817 3.622269 1.083806 44 H 5.396469 3.560459 3.373605 2.457657 2.209593 41 42 43 44 41 H 0.000000 42 C 3.346893 0.000000 43 H 2.622770 2.162086 0.000000 44 H 4.352998 1.080811 2.638509 0.000000 Symmetry turned off by external request. Stoichiometry C24H14S6 Framework group C1[X(C24H14S6)] Deg. of freedom 126 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8738524 0.0222515 0.0216989 Leave Link 202 at Thu Aug 25 11:15:45 2011, MaxMem= 33554432 cpu: 0.0 (Enter /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Coordinates in L301: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -11.055801 0.098973 -0.000256 2 6 0 -10.537702 1.364468 0.000164 3 6 0 -9.115289 1.380692 0.000294 4 6 0 -8.547658 0.123051 0.000012 5 16 0 -9.805927 -1.104815 -0.000454 6 1 0 -12.092964 -0.205073 -0.000445 7 1 0 -11.149589 2.259024 0.000364 8 1 0 -8.527019 2.291450 0.000621 9 6 0 -7.149775 -0.246283 0.000054 10 6 0 -6.581038 -1.503873 0.000169 11 16 0 -5.894139 0.983316 -0.000072 12 6 0 -5.166971 -1.493507 0.000194 13 1 0 -7.169501 -2.414453 0.000268 14 6 0 -4.617336 -0.226287 0.000087 15 1 0 -4.565127 -2.395296 0.000309 16 6 0 -3.229675 0.163781 0.000090 17 6 0 -2.679631 1.431474 0.000123 18 16 0 -1.953651 -1.046478 0.000047 19 6 0 -1.266728 1.442724 0.000107 20 1 0 -3.282004 2.332894 0.000157 21 6 0 -0.696590 0.183813 0.000095 22 1 0 -0.678698 2.353566 0.000125 23 6 0 0.696590 -0.183811 0.000088 24 6 0 1.266727 -1.442724 0.000088 25 16 0 1.953651 1.046479 0.000049 26 6 0 2.679630 -1.431474 0.000088 27 1 0 0.678697 -2.353565 0.000104 28 6 0 3.229675 -0.163781 0.000062 29 1 0 3.282003 -2.332894 0.000104 30 6 0 4.617337 0.226287 0.000048 31 6 0 5.166971 1.493507 0.000101 32 16 0 5.894139 -0.983316 -0.000033 33 6 0 6.581038 1.503874 0.000072 34 1 0 4.565126 2.395296 0.000163 35 6 0 7.149775 0.246283 0.000024 36 1 0 7.169500 2.414453 0.000115 37 6 0 8.547658 -0.123051 0.000000 38 6 0 9.115288 -1.380693 0.000233 39 16 0 9.805928 1.104814 -0.000385 40 6 0 10.537702 -1.364469 0.000130 41 1 0 8.527018 -2.291450 0.000495 42 6 0 11.055801 -0.098974 -0.000194 43 1 0 11.149588 -2.259025 0.000295 44 1 0 12.092965 0.205071 -0.000335 --------------------------------------------------------------------- FixB: optimizing general contractions. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. IA= 1 NL= 1 NS= 0. IA= 1 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 1 NL= 2 NS= 1. IA= 1 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 1 NL= 1 NS= 1. IA= 1 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 2 NL= 1 NS= 0. IA= 2 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 2 NL= 2 NS= 1. IA= 2 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 2 NL= 1 NS= 1. IA= 2 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 3 NL= 1 NS= 0. IA= 3 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 3 NL= 2 NS= 1. IA= 3 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 3 NL= 1 NS= 1. IA= 3 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 4 NL= 1 NS= 0. IA= 4 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 4 NL= 2 NS= 1. IA= 4 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 4 NL= 1 NS= 1. IA= 4 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 5 NL= 1 NS= 0. IA= 5 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 5 NL= 3 NS= 1. IA= 5 L=1 SC=0 ISt= 1 NBk= 2 NP= 9 IndPr= 0. DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 Delete L=1 primitive 7 from 2 C= 0.00D+00. Delete L=1 primitive 5 from 2 C= 0.00D+00. Delete L=1 primitive 4 from 2 C= 0.00D+00. Delete L=1 primitive 3 from 2 C= 0.00D+00. Delete L=1 primitive 2 from 2 C= 0.00D+00. Delete L=1 primitive 1 from 2 C= 0.00D+00. Delete L=1 primitive 9 from 1 C= 0.00D+00. Delete L=1 primitive 8 from 1 C= 0.00D+00. Delete L=1 primitive 6 from 1 C= 0.00D+00. IA= 5 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 9. IA= 5 NL= 1 NS= 1. IA= 5 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 6 NL= 2 NS= 1. IA= 6 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 6 NL= 1 NS= 1. IA= 6 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 7 NL= 2 NS= 1. IA= 7 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 7 NL= 1 NS= 1. IA= 7 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 8 NL= 2 NS= 1. IA= 8 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 8 NL= 1 NS= 1. IA= 8 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 9 NL= 1 NS= 0. IA= 9 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 9 NL= 2 NS= 1. IA= 9 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 9 NL= 1 NS= 1. IA= 9 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 10 NL= 1 NS= 0. IA= 10 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 10 NL= 2 NS= 1. IA= 10 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 10 NL= 1 NS= 1. IA= 10 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 11 NL= 1 NS= 0. IA= 11 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 11 NL= 3 NS= 1. IA= 11 L=1 SC=0 ISt= 1 NBk= 2 NP= 9 IndPr= 0. DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 Delete L=1 primitive 7 from 2 C= 0.00D+00. Delete L=1 primitive 5 from 2 C= 0.00D+00. Delete L=1 primitive 4 from 2 C= 0.00D+00. Delete L=1 primitive 3 from 2 C= 0.00D+00. Delete L=1 primitive 2 from 2 C= 0.00D+00. Delete L=1 primitive 1 from 2 C= 0.00D+00. Delete L=1 primitive 9 from 1 C= 0.00D+00. Delete L=1 primitive 8 from 1 C= 0.00D+00. Delete L=1 primitive 6 from 1 C= 0.00D+00. IA= 11 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 9. IA= 11 NL= 1 NS= 1. IA= 11 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 12 NL= 1 NS= 0. IA= 12 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 12 NL= 2 NS= 1. IA= 12 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 12 NL= 1 NS= 1. IA= 12 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 13 NL= 2 NS= 1. IA= 13 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 13 NL= 1 NS= 1. IA= 13 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 14 NL= 1 NS= 0. IA= 14 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 14 NL= 2 NS= 1. IA= 14 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 14 NL= 1 NS= 1. IA= 14 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 15 NL= 2 NS= 1. IA= 15 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 15 NL= 1 NS= 1. IA= 15 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 16 NL= 1 NS= 0. IA= 16 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 16 NL= 2 NS= 1. IA= 16 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 16 NL= 1 NS= 1. IA= 16 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 17 NL= 1 NS= 0. IA= 17 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 17 NL= 2 NS= 1. IA= 17 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 17 NL= 1 NS= 1. IA= 17 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 18 NL= 1 NS= 0. IA= 18 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 18 NL= 3 NS= 1. IA= 18 L=1 SC=0 ISt= 1 NBk= 2 NP= 9 IndPr= 0. DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 Delete L=1 primitive 7 from 2 C= 0.00D+00. Delete L=1 primitive 5 from 2 C= 0.00D+00. Delete L=1 primitive 4 from 2 C= 0.00D+00. Delete L=1 primitive 3 from 2 C= 0.00D+00. Delete L=1 primitive 2 from 2 C= 0.00D+00. Delete L=1 primitive 1 from 2 C= 0.00D+00. Delete L=1 primitive 9 from 1 C= 0.00D+00. Delete L=1 primitive 8 from 1 C= 0.00D+00. Delete L=1 primitive 6 from 1 C= 0.00D+00. IA= 18 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 9. IA= 18 NL= 1 NS= 1. IA= 18 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 19 NL= 1 NS= 0. IA= 19 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 19 NL= 2 NS= 1. IA= 19 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 19 NL= 1 NS= 1. IA= 19 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 20 NL= 2 NS= 1. IA= 20 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 20 NL= 1 NS= 1. IA= 20 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 21 NL= 1 NS= 0. IA= 21 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 21 NL= 2 NS= 1. IA= 21 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 21 NL= 1 NS= 1. IA= 21 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 22 NL= 2 NS= 1. IA= 22 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 22 NL= 1 NS= 1. IA= 22 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 23 NL= 1 NS= 0. IA= 23 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 23 NL= 2 NS= 1. IA= 23 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 23 NL= 1 NS= 1. IA= 23 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 24 NL= 1 NS= 0. IA= 24 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 24 NL= 2 NS= 1. IA= 24 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 24 NL= 1 NS= 1. IA= 24 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 25 NL= 1 NS= 0. IA= 25 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 25 NL= 3 NS= 1. IA= 25 L=1 SC=0 ISt= 1 NBk= 2 NP= 9 IndPr= 0. DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 Delete L=1 primitive 7 from 2 C= 0.00D+00. Delete L=1 primitive 5 from 2 C= 0.00D+00. Delete L=1 primitive 4 from 2 C= 0.00D+00. Delete L=1 primitive 3 from 2 C= 0.00D+00. Delete L=1 primitive 2 from 2 C= 0.00D+00. Delete L=1 primitive 1 from 2 C= 0.00D+00. Delete L=1 primitive 9 from 1 C= 0.00D+00. Delete L=1 primitive 8 from 1 C= 0.00D+00. Delete L=1 primitive 6 from 1 C= 0.00D+00. IA= 25 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 9. IA= 25 NL= 1 NS= 1. IA= 25 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 26 NL= 1 NS= 0. IA= 26 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 26 NL= 2 NS= 1. IA= 26 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 26 NL= 1 NS= 1. IA= 26 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 27 NL= 2 NS= 1. IA= 27 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 27 NL= 1 NS= 1. IA= 27 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 28 NL= 1 NS= 0. IA= 28 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 28 NL= 2 NS= 1. IA= 28 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 28 NL= 1 NS= 1. IA= 28 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 29 NL= 2 NS= 1. IA= 29 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 29 NL= 1 NS= 1. IA= 29 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 30 NL= 1 NS= 0. IA= 30 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 30 NL= 2 NS= 1. IA= 30 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 30 NL= 1 NS= 1. IA= 30 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 31 NL= 1 NS= 0. IA= 31 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 31 NL= 2 NS= 1. IA= 31 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 31 NL= 1 NS= 1. IA= 31 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 32 NL= 1 NS= 0. IA= 32 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 32 NL= 3 NS= 1. IA= 32 L=1 SC=0 ISt= 1 NBk= 2 NP= 9 IndPr= 0. DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 Delete L=1 primitive 7 from 2 C= 0.00D+00. Delete L=1 primitive 5 from 2 C= 0.00D+00. Delete L=1 primitive 4 from 2 C= 0.00D+00. Delete L=1 primitive 3 from 2 C= 0.00D+00. Delete L=1 primitive 2 from 2 C= 0.00D+00. Delete L=1 primitive 1 from 2 C= 0.00D+00. Delete L=1 primitive 9 from 1 C= 0.00D+00. Delete L=1 primitive 8 from 1 C= 0.00D+00. Delete L=1 primitive 6 from 1 C= 0.00D+00. IA= 32 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 9. IA= 32 NL= 1 NS= 1. IA= 32 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 33 NL= 1 NS= 0. IA= 33 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 33 NL= 2 NS= 1. IA= 33 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 33 NL= 1 NS= 1. IA= 33 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 34 NL= 2 NS= 1. IA= 34 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 34 NL= 1 NS= 1. IA= 34 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 35 NL= 1 NS= 0. IA= 35 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 35 NL= 2 NS= 1. IA= 35 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 35 NL= 1 NS= 1. IA= 35 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 36 NL= 2 NS= 1. IA= 36 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 36 NL= 1 NS= 1. IA= 36 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 37 NL= 1 NS= 0. IA= 37 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 37 NL= 2 NS= 1. IA= 37 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 37 NL= 1 NS= 1. IA= 37 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 38 NL= 1 NS= 0. IA= 38 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 38 NL= 2 NS= 1. IA= 38 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 38 NL= 1 NS= 1. IA= 38 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 39 NL= 1 NS= 0. IA= 39 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 39 NL= 3 NS= 1. IA= 39 L=1 SC=0 ISt= 1 NBk= 2 NP= 9 IndPr= 0. DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 DoElim: L=1 select primitive 1 from 2 using 1 DoElim: L=1 select primitive 9 from 1 using 2 Delete L=1 primitive 7 from 2 C= 0.00D+00. Delete L=1 primitive 5 from 2 C= 0.00D+00. Delete L=1 primitive 4 from 2 C= 0.00D+00. Delete L=1 primitive 3 from 2 C= 0.00D+00. Delete L=1 primitive 2 from 2 C= 0.00D+00. Delete L=1 primitive 1 from 2 C= 0.00D+00. Delete L=1 primitive 9 from 1 C= 0.00D+00. Delete L=1 primitive 8 from 1 C= 0.00D+00. Delete L=1 primitive 6 from 1 C= 0.00D+00. IA= 39 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 9. IA= 39 NL= 1 NS= 1. IA= 39 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 40 NL= 1 NS= 0. IA= 40 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 40 NL= 2 NS= 1. IA= 40 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 40 NL= 1 NS= 1. IA= 40 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 41 NL= 2 NS= 1. IA= 41 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 41 NL= 1 NS= 1. IA= 41 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 42 NL= 1 NS= 0. IA= 42 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 42 NL= 2 NS= 1. IA= 42 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 42 NL= 1 NS= 1. IA= 42 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 43 NL= 2 NS= 1. IA= 43 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 43 NL= 1 NS= 1. IA= 43 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 44 NL= 2 NS= 1. IA= 44 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 44 NL= 1 NS= 1. IA= 44 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 16.000000 LdAtmC: AtmChg= 1.000000 1.000000 1.000000 6.000000 6.000000 LdAtmC: AtmChg= 16.000000 6.000000 1.000000 6.000000 1.000000 LdAtmC: AtmChg= 6.000000 6.000000 16.000000 6.000000 1.000000 LdAtmC: AtmChg= 6.000000 1.000000 6.000000 6.000000 16.000000 LdAtmC: AtmChg= 6.000000 1.000000 6.000000 1.000000 6.000000 LdAtmC: AtmChg= 6.000000 16.000000 6.000000 1.000000 6.000000 LdAtmC: AtmChg= 1.000000 6.000000 6.000000 16.000000 6.000000 LdAtmC: AtmChg= 1.000000 6.000000 1.000000 1.000000 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -13.6000000 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 AtZEff= -13.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 AtZEff= -3.6000000 -3.6000000 -13.6000000 -3.6000000 -1.0000000 AtZEff= -3.6000000 -1.0000000 -3.6000000 -3.6000000 -13.6000000 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 AtZEff= -3.6000000 -13.6000000 -3.6000000 -1.0000000 -3.6000000 AtZEff= -1.0000000 -3.6000000 -3.6000000 -13.6000000 -3.6000000 AtZEff= -1.0000000 -3.6000000 -1.0000000 -1.0000000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 544 basis functions, 1082 primitive gaussians, 544 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3205.7923898899 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 44 NActive= 44 NUniq= 44 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Aug 25 11:15:45 2011, MaxMem= 33554432 cpu: 0.8 (Enter /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/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. Entering OneElI... Calculate overlap and kinetic energy integrals NBasis = 544 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 8 ThrOK=T IAlg=1 PRISM was handed 3562930 working-precision words and 7471 shell-pairs PRISM was handed 3562930 working-precision words and 7471 shell-pairs PRISM was handed 3562930 working-precision words and 7471 shell-pairs PRISM was handed 3562930 working-precision words and 7471 shell-pairs PRISM was handed 3562930 working-precision words and 7471 shell-pairs PRISM was handed 3562930 working-precision words and 7471 shell-pairs PRISM was handed 3562930 working-precision words and 7471 shell-pairs PRISM was handed 3562930 working-precision words and 7471 shell-pairs IPart= 3 NShTot= 939 NBatch= 56 AvBLen= 16.8 IPart= 7 NShTot= 911 NBatch= 52 AvBLen= 17.5 IPart= 1 NShTot= 957 NBatch= 57 AvBLen= 16.8 IPart= 5 NShTot= 925 NBatch= 55 AvBLen= 16.8 IPart= 2 NShTot= 942 NBatch= 56 AvBLen= 16.8 IPart= 4 NShTot= 926 NBatch= 55 AvBLen= 16.8 IPart= 6 NShTot= 912 NBatch= 52 AvBLen= 17.5 IPart= 0 NShTot= 959 NBatch= 57 AvBLen= 16.8 *** Overlap *** 1 2 3 4 5 1 0.100000D+01 2 0.219059D+00 0.100000D+01 3 0.000000D+00 0.000000D+00 0.100000D+01 4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 6 0.184261D+00 0.812273D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.569754D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.569754D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.569754D+00 10 0.791027D-01 0.710235D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.791027D-01 0.710235D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.791027D-01 0.710235D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.343173D-05 0.175874D-01 0.148063D-01 0.361654D-01 0.120028D-04 17 0.175874D-01 0.192630D+00 0.102514D+00 0.250398D+00 0.831035D-04 18 -0.148063D-01 -0.102514D+00 0.463272D-01 -0.152265D+00 -0.505347D-04 19 -0.361654D-01 -0.250398D+00 -0.152265D+00 -0.263254D+00 -0.123435D-03 20 -0.120028D-04 -0.831035D-04 -0.505347D-04 -0.123435D-03 0.108665D+00 21 0.621756D-01 0.349821D+00 0.949211D-01 0.231852D+00 0.769483D-04 22 -0.482142D-01 -0.210832D+00 0.176427D+00 -0.145595D+00 -0.483210D-04 23 -0.117767D+00 -0.514973D+00 -0.145595D+00 -0.119593D+00 -0.118028D-03 24 -0.390851D-04 -0.170912D-03 -0.483210D-04 -0.118028D-03 0.236034D+00 25 0.760199D-02 0.120350D+00 0.864093D-03 0.186901D+00 0.620296D-04 26 0.404574D-01 0.287405D+00 0.203229D+00 0.311611D+00 0.164749D-03 27 0.986145D-03 0.867112D-01 0.510030D-01 0.124579D+00 -0.199833D-04 28 0.279894D-01 0.142314D+00 -0.520881D-01 0.198145D+00 0.875060D-04 29 0.928930D-05 0.472320D-04 -0.172873D-04 0.875060D-04 -0.655181D-01 30 0.226898D-04 0.115368D-03 0.875060D-04 0.160627D-03 -0.160033D+00 31 0.000000D+00 0.408194D-04 0.125873D-03 0.831401D-04 0.000000D+00 32 0.408194D-04 0.673607D-02 0.120755D-01 0.797593D-02 0.342256D-05 33 -0.125873D-03 -0.120755D-01 -0.191684D-01 -0.146276D-01 -0.627686D-05 34 -0.831401D-04 -0.797593D-02 -0.146276D-01 -0.668396D-02 -0.414590D-05 35 0.000000D+00 -0.342256D-05 -0.627686D-05 -0.414590D-05 0.297764D-02 36 0.796635D-02 0.704419D-01 0.676368D-01 0.446745D-01 0.191703D-04 37 -0.231218D-01 -0.159966D+00 -0.113250D+00 -0.104462D+00 -0.448259D-04 38 -0.152721D-01 -0.105658D+00 -0.104462D+00 -0.240931D-01 -0.296077D-04 39 -0.655341D-05 -0.453392D-04 -0.448259D-04 -0.296077D-04 0.449047D-01 40 0.213697D-04 0.101265D-01 0.172945D-01 0.142043D-01 0.609522D-05 41 0.948031D-05 0.524444D-02 0.111188D-01 0.456284D-02 0.315140D-05 42 0.000000D+00 0.146624D-02 0.308083D-02 0.203490D-02 0.000000D+00 43 0.241281D-04 0.990762D-02 0.186694D-01 0.102756D-01 0.597415D-05 44 0.000000D+00 0.425147D-05 0.801127D-05 0.597415D-05 -0.364655D-02 45 0.000000D+00 0.280812D-05 0.597415D-05 0.291241D-05 -0.240857D-02 46 0.000000D+00 0.910689D-05 0.361817D-04 0.000000D+00 0.000000D+00 47 0.910689D-05 0.287004D-02 0.660512D-02 0.634087D-04 0.000000D+00 48 -0.361817D-04 -0.660512D-02 -0.141717D-01 -0.148033D-03 -0.164768D-05 49 0.000000D+00 -0.634087D-04 -0.148033D-03 0.124708D-02 0.000000D+00 50 0.000000D+00 0.000000D+00 -0.164768D-05 0.000000D+00 0.124850D-02 51 0.477178D-02 0.471592D-01 0.578626D-01 0.555477D-03 0.618274D-05 52 -0.178980D-01 -0.138578D+00 -0.144941D+00 -0.167675D-02 -0.186631D-04 53 -0.171820D-03 -0.133034D-02 -0.167675D-02 0.297054D-01 0.000000D+00 54 -0.191244D-05 -0.148074D-04 -0.186631D-04 0.000000D+00 0.297215D-01 55 0.456167D-05 0.574956D-02 0.137241D-01 0.150504D-03 0.167518D-05 56 0.000000D+00 0.528696D-03 0.143397D-02 -0.498693D-05 0.000000D+00 57 0.000000D+00 0.528215D-03 0.143266D-02 0.137534D-04 0.000000D+00 58 0.000000D+00 0.868183D-04 0.220618D-03 -0.168946D-02 0.000000D+00 59 0.000000D+00 0.000000D+00 0.245559D-05 0.000000D+00 -0.169173D-02 60 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.162405D-04 61 0.000000D+00 0.361987D-03 0.807816D-03 -0.778030D-03 0.000000D+00 62 0.000000D+00 0.600094D-02 0.110390D-01 -0.106320D-01 -0.174876D-05 63 -0.118348D-05 -0.519824D-02 -0.773972D-02 0.932999D-02 0.153460D-05 64 0.113984D-05 0.500657D-02 0.932999D-02 -0.703851D-02 -0.147802D-05 65 0.000000D+00 0.000000D+00 0.153460D-05 -0.147802D-05 0.194746D-02 66 0.103026D-01 0.116118D+00 0.115393D+00 -0.111138D+00 -0.182801D-04 67 -0.190359D-01 -0.151731D+00 -0.100178D+00 0.159378D+00 0.262146D-04 68 0.183340D-01 0.146136D+00 0.159378D+00 -0.881993D-01 -0.252480D-04 69 0.301560D-05 0.240366D-04 0.262146D-04 -0.252480D-04 0.653019D-01 70 0.417257D-01 0.250660D+00 0.120999D+00 -0.116537D+00 -0.191681D-04 71 -0.657615D-01 -0.329407D+00 -0.137143D-01 0.157353D+00 0.258815D-04 72 0.633367D-01 0.317261D+00 0.157353D+00 -0.188823D-02 -0.249272D-04 73 0.104177D-04 0.521833D-04 0.258815D-04 -0.249272D-04 0.149663D+00 74 0.637179D-02 0.107209D+00 0.842052D-01 -0.143969D+00 -0.236801D-04 75 0.592214D-02 0.101571D+00 0.141353D+00 -0.732720D-01 -0.223925D-04 76 0.159887D-03 0.293260D-01 0.371926D-01 -0.358212D-01 0.444878D-05 77 -0.103626D-01 -0.129923D+00 -0.132872D+00 0.123880D+00 0.296741D-04 78 -0.170445D-05 -0.213698D-04 -0.218548D-04 0.296741D-04 -0.565303D-01 79 0.164160D-05 0.205818D-04 0.296741D-04 -0.196246D-04 0.544458D-01 80 0.340850D-01 0.279512D+00 -0.360031D+00 -0.105544D+00 -0.656077D-04 81 0.932310D-01 0.480298D+00 -0.255176D+00 -0.748052D-01 -0.465002D-04 82 0.465909D-01 0.285134D+00 -0.323781D+00 -0.140787D+00 -0.875154D-04 83 0.136582D-01 0.835875D-01 -0.140787D+00 0.115200D+00 -0.256553D-04 84 0.849017D-05 0.519594D-04 -0.875154D-04 -0.256553D-04 0.156471D+00 85 0.332578D-04 0.686947D-02 -0.648813D-03 0.149430D-01 0.428908D-05 86 0.132672D-01 0.103692D+00 -0.470943D-02 0.108464D+00 0.311324D-04 87 0.000000D+00 0.294197D-03 0.143532D-02 0.775171D-03 0.000000D+00 88 -0.241639D-05 -0.677570D-02 0.775171D-03 -0.163841D-01 -0.512438D-05 89 0.000000D+00 -0.194483D-05 0.000000D+00 -0.512438D-05 0.146897D-02 90 0.000000D+00 0.718548D-05 0.178315D-04 0.154601D-04 0.000000D+00 91 0.353083D-03 0.587061D-02 0.671878D-02 0.582524D-02 0.233012D-05 92 0.000000D+00 -0.163743D-05 -0.472527D-05 -0.435898D-05 0.000000D+00 93 0.000000D+00 -0.141967D-05 -0.435898D-05 -0.347694D-05 0.000000D+00 94 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 95 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 96 0.000000D+00 0.000000D+00 0.150205D-05 0.000000D+00 0.000000D+00 97 0.000000D+00 -0.150205D-05 -0.514562D-05 0.000000D+00 0.000000D+00 98 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 99 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 100 0.245870D-04 0.745125D-03 0.132059D-02 -0.116727D-03 0.000000D+00 101 -0.143378D-03 -0.343383D-02 -0.571942D-02 0.544043D-03 0.000000D+00 102 0.126732D-04 0.303519D-03 0.544043D-03 0.387480D-03 0.000000D+00 103 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.435568D-03 104 0.000000D+00 0.000000D+00 0.144004D-05 0.000000D+00 0.000000D+00 105 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 106 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 107 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 108 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 109 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 110 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 111 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 112 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 113 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 114 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 115 0.000000D+00 0.272489D-04 0.538410D-04 -0.192857D-04 0.000000D+00 116 -0.251327D-05 -0.144187D-03 -0.271024D-03 0.102633D-03 0.000000D+00 117 0.000000D+00 0.516472D-04 0.102633D-03 -0.212614D-04 0.000000D+00 118 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.155013D-04 119 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 120 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 121 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 122 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 123 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 124 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 125 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 126 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 127 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 128 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 129 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 130 0.000000D+00 0.000000D+00 0.000000D+00 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