Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, T. Keith, 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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 2\exo_t s_631G_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) geom=connectivity gfprint integral=grid=ultrafine p op=full ---------------------------------------------------------------------- 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=1,24=100,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66563 -0.387 0. C -2.61697 0.28198 1.04918 C -2.6191 -2.44707 1.04733 C -0.66526 -1.77621 -0.00167 H -0.91708 0.26359 -0.82103 H -0.91836 -2.42562 -0.82304 H -2.51396 -3.52716 0.9556 H -2.51126 1.36222 0.95982 C -2.21668 -1.86296 2.38609 H -2.93162 -2.22626 3.13739 H -1.24325 -2.26791 2.68393 C -2.21631 -0.30479 2.38744 H -2.93205 0.05756 3.13842 H -1.24305 0.09914 2.68712 O 0.39171 -2.2305 0.78331 O 0.39203 0.06537 0.78566 C 0.9804 -1.08321 1.38855 H 2.06373 -1.08324 1.20961 H 0.7768 -1.08437 2.46818 C -3.53391 -1.78515 0.24269 H -4.07376 -2.32475 -0.53307 C -3.53323 -0.3774 0.24383 H -4.07254 0.16403 -0.53101 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665635 -0.386997 0.000000 2 6 0 -2.616974 0.281975 1.049184 3 6 0 -2.619103 -2.447073 1.047327 4 6 0 -0.665264 -1.776211 -0.001668 5 1 0 -0.917083 0.263585 -0.821034 6 1 0 -0.918362 -2.425623 -0.823038 7 1 0 -2.513962 -3.527163 0.955599 8 1 0 -2.511260 1.362216 0.959816 9 6 0 -2.216676 -1.862964 2.386087 10 1 0 -2.931621 -2.226259 3.137386 11 1 0 -1.243246 -2.267912 2.683928 12 6 0 -2.216312 -0.304788 2.387444 13 1 0 -2.932050 0.057557 3.138416 14 1 0 -1.243053 0.099139 2.687117 15 8 0 0.391714 -2.230505 0.783310 16 8 0 0.392032 0.065372 0.785655 17 6 0 0.980404 -1.083209 1.388554 18 1 0 2.063732 -1.083245 1.209612 19 1 0 0.776799 -1.084374 2.468180 20 6 0 -3.533911 -1.785151 0.242692 21 1 0 -4.073760 -2.324752 -0.533070 22 6 0 -3.533235 -0.377396 0.243834 23 1 0 -4.072545 0.164025 -0.531012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314311 0.000000 3 C 3.026028 2.729049 0.000000 4 C 1.389215 3.024829 2.316880 0.000000 5 H 1.077302 2.527387 3.706118 2.212587 0.000000 6 H 2.212975 3.704266 2.528091 1.077239 2.689209 7 H 3.766978 3.811680 1.089065 2.720272 4.480649 8 H 2.717963 1.089074 3.811820 3.765883 2.630555 9 C 3.205872 2.558967 1.515061 2.848821 4.061623 10 H 4.284947 3.278846 2.124800 3.897766 5.091834 11 H 3.327904 3.325874 2.145587 2.790745 4.335853 12 C 2.848025 1.515177 2.558816 3.206040 3.507902 13 H 3.896655 2.124742 3.277768 4.284991 4.447447 14 H 2.791118 2.145673 3.326503 3.328715 3.527098 15 O 2.264969 3.928797 3.030120 1.392758 3.241505 16 O 1.393037 3.028280 3.930367 2.264769 2.081951 17 C 2.263236 3.862645 3.864325 2.263005 3.208830 18 H 3.065512 4.878378 4.880093 3.065097 3.850030 19 H 2.942595 3.924048 3.925293 2.942505 3.937659 20 C 3.200116 2.400877 1.386525 2.879050 3.489502 21 H 3.956561 3.379464 2.151428 3.493012 4.092312 22 C 2.877964 1.386684 2.401000 3.200346 2.896386 23 H 3.491795 2.151655 3.379568 3.956550 3.170326 6 7 8 9 10 6 H 0.000000 7 H 2.631137 0.000000 8 H 4.479243 4.889382 0.000000 9 C 3.507234 2.214550 3.538759 0.000000 10 H 4.447237 2.574293 4.218491 1.098899 0.000000 11 H 3.525512 2.487479 4.214054 1.095563 1.748705 12 C 4.060765 3.538711 2.214502 1.558177 2.183147 13 H 5.090603 4.217784 2.574004 2.183154 2.283816 14 H 4.336016 4.214668 2.487425 2.210975 2.908862 15 O 2.082000 3.186528 4.622343 3.083452 4.072622 16 O 3.241926 4.623850 3.184531 3.617350 4.672139 17 C 3.209132 4.286135 4.284348 3.438664 4.434965 18 H 3.850523 5.195435 5.193576 4.507100 5.475066 19 H 3.937593 4.368550 4.367184 3.094161 3.937527 20 C 2.896046 2.140827 3.386148 2.517003 2.989412 21 H 3.170299 2.468785 4.273622 3.490485 3.845313 22 C 3.488698 3.386231 2.140867 2.920529 3.486098 23 H 4.091507 4.273647 2.468976 4.007793 4.524634 11 12 13 14 15 11 H 0.000000 12 C 2.211021 0.000000 13 H 2.909712 1.098878 0.000000 14 H 2.367053 1.095534 1.748745 0.000000 15 O 2.507358 3.617103 4.672169 3.424060 0.000000 16 O 3.423710 3.083213 4.072477 2.508027 2.295878 17 C 2.833043 3.438417 4.435162 2.833368 1.424487 18 H 3.809612 4.506890 5.475359 3.809971 2.072096 19 H 2.351147 3.094024 3.938119 2.351263 2.073811 20 C 3.382283 2.920189 3.484685 3.843669 3.987623 21 H 4.285337 4.007464 4.523130 4.925216 4.656415 22 C 3.843457 2.516867 2.988179 3.382551 4.373817 23 H 4.924946 3.490383 3.844056 4.285626 5.233624 16 17 18 19 20 16 O 0.000000 17 C 1.424397 0.000000 18 H 2.072110 1.098007 0.000000 19 H 2.073850 1.098658 1.800053 0.000000 20 C 4.374045 4.710070 5.723741 4.901643 0.000000 21 H 5.234026 5.547850 6.499776 5.837291 1.088307 22 C 3.987146 4.709723 5.723372 4.901421 1.407756 23 H 4.655727 5.547307 6.499181 5.836933 2.165186 21 22 23 21 H 0.000000 22 C 2.165166 0.000000 23 H 2.488778 1.088291 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758349 0.695500 -0.970053 2 6 0 -1.192990 1.364472 0.079131 3 6 0 -1.195119 -1.364576 0.077274 4 6 0 0.758720 -0.693714 -0.971721 5 1 0 0.506901 1.346082 -1.791087 6 1 0 0.505622 -1.343126 -1.793091 7 1 0 -1.089978 -2.444666 -0.014454 8 1 0 -1.087277 2.444713 -0.010237 9 6 0 -0.792692 -0.780467 1.416034 10 1 0 -1.507637 -1.143762 2.167333 11 1 0 0.180738 -1.185415 1.713875 12 6 0 -0.792328 0.777709 1.417391 13 1 0 -1.508066 1.140054 2.168363 14 1 0 0.180931 1.181636 1.717064 15 8 0 1.815698 -1.148008 -0.186743 16 8 0 1.816016 1.147869 -0.184398 17 6 0 2.404388 -0.000711 0.418501 18 1 0 3.487716 -0.000747 0.239559 19 1 0 2.200783 -0.001876 1.498127 20 6 0 -2.109927 -0.702655 -0.727361 21 1 0 -2.649776 -1.242256 -1.503123 22 6 0 -2.109251 0.705100 -0.726219 23 1 0 -2.648561 1.246521 -1.501065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100728 1.0126988 0.9486395 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.433071403641 1.314304865722 -1.833134458293 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.433071403641 1.314304865722 -1.833134458293 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.433071403641 1.314304865722 -1.833134458293 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.433071403641 1.314304865722 -1.833134458293 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.254425198971 2.578477860650 0.149535964712 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.254425198971 2.578477860650 0.149535964712 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.254425198971 2.578477860650 0.149535964712 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.254425198971 2.578477860650 0.149535964712 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.258447201279 -2.578675463805 0.146026743283 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.258447201279 -2.578675463805 0.146026743283 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.258447201279 -2.578675463805 0.146026743283 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.258447201279 -2.578675463805 0.146026743283 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.433773115430 -1.310929134082 -1.836286521483 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.433773115430 -1.310929134082 -1.836286521483 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.433773115430 -1.310929134082 -1.836286521483 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.433773115430 -1.310929134082 -1.836286521483 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.957903255038 2.543726559873 -3.384663864081 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.957903255038 2.543726559873 -3.384663864081 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 0.957903255038 2.543726559873 -3.384663864081 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 0.955487502065 -2.538140075066 -3.388450875251 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 0.955487502065 -2.538140075066 -3.388450875251 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 0.955487502065 -2.538140075066 -3.388450875251 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 -2.059759021263 -4.619749715492 -0.027314055434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 -2.059759021263 -4.619749715492 -0.027314055434 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 -2.059759021263 -4.619749715492 -0.027314055434 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 -2.054655175305 4.619837555602 -0.019345080331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 -2.054655175305 4.619837555602 -0.019345080331 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 -2.054655175305 4.619837555602 -0.019345080331 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 -1.497970644913 -1.474869241466 2.675916500945 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 82 - 85 -1.497970644913 -1.474869241466 2.675916500945 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 86 - 89 -1.497970644913 -1.474869241466 2.675916500945 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 -1.497970644913 -1.474869241466 2.675916500945 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 96 - 96 -2.849020731964 -2.161397617736 4.095665854856 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 97 - 97 -2.849020731964 -2.161397617736 4.095665854856 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 P 1 bf 98 - 100 -2.849020731964 -2.161397617736 4.095665854856 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 101 - 101 0.341545646338 -2.240109622711 3.238754422090 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 102 - 102 0.341545646338 -2.240109622711 3.238754422090 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 38 P 1 bf 103 - 105 0.341545646338 -2.240109622711 3.238754422090 0.1100000000D+01 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 106 - 106 -1.497283483814 1.469656665532 2.678480859308 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 40 SP 3 bf 107 - 110 -1.497283483814 1.469656665532 2.678480859308 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 41 SP 1 bf 111 - 114 -1.497283483814 1.469656665532 2.678480859308 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 115 - 120 -1.497283483814 1.469656665532 2.678480859308 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -2.849832449311 2.154389159973 4.097612272773 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -2.849832449311 2.154389159973 4.097612272773 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -2.849832449311 2.154389159973 4.097612272773 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 0.341909301295 2.232968509949 3.244780758728 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 0.341909301295 2.232968509949 3.244780758728 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 0.341909301295 2.232968509949 3.244780758728 0.1100000000D+01 0.1000000000D+01 Atom O15 Shell 49 S 6 bf 131 - 131 3.431172267775 -2.169419903588 -0.352893081143 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 50 SP 3 bf 132 - 135 3.431172267775 -2.169419903588 -0.352893081143 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 51 SP 1 bf 136 - 139 3.431172267775 -2.169419903588 -0.352893081143 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 52 D 1 bf 140 - 145 3.431172267775 -2.169419903588 -0.352893081143 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 53 S 6 bf 146 - 146 3.431772170436 2.169158861346 -0.348461673361 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 54 SP 3 bf 147 - 150 3.431772170436 2.169158861346 -0.348461673361 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 55 SP 1 bf 151 - 154 3.431772170436 2.169158861346 -0.348461673361 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 56 D 1 bf 155 - 160 3.431772170436 2.169158861346 -0.348461673361 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 4.543634630107 -0.001344406065 0.790852322430 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 58 SP 3 bf 162 - 165 4.543634630107 -0.001344406065 0.790852322430 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 59 SP 1 bf 166 - 169 4.543634630107 -0.001344406065 0.790852322430 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 4.543634630107 -0.001344406065 0.790852322430 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 6.590827862210 -0.001411950075 0.452700948759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 6.590827862210 -0.001411950075 0.452700948759 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 6.590827862210 -0.001411950075 0.452700948759 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 4.158876941344 -0.003546028375 2.831049788372 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 4.158876941344 -0.003546028375 2.831049788372 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 4.158876941344 -0.003546028375 2.831049788372 0.1100000000D+01 0.1000000000D+01 Atom C20 Shell 67 S 6 bf 186 - 186 -3.987184082482 -1.327824572982 -1.374513043651 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 68 SP 3 bf 187 - 190 -3.987184082482 -1.327824572982 -1.374513043651 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 69 SP 1 bf 191 - 194 -3.987184082482 -1.327824572982 -1.374513043651 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 70 D 1 bf 195 - 200 -3.987184082482 -1.327824572982 -1.374513043651 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 71 S 3 bf 201 - 201 -5.007350603454 -2.347522926265 -2.840490767951 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 72 S 1 bf 202 - 202 -5.007350603454 -2.347522926265 -2.840490767951 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 73 P 1 bf 203 - 205 -5.007350603454 -2.347522926265 -2.840490767951 0.1100000000D+01 0.1000000000D+01 Atom C22 Shell 74 S 6 bf 206 - 206 -3.985907259330 1.332446839521 -1.372354976407 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 75 SP 3 bf 207 - 210 -3.985907259330 1.332446839521 -1.372354976407 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 76 SP 1 bf 211 - 214 -3.985907259330 1.332446839521 -1.372354976407 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 77 D 1 bf 215 - 220 -3.985907259330 1.332446839521 -1.372354976407 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 -5.005055703013 2.355584010105 -2.836601711569 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 -5.005055703013 2.355584010105 -2.836601711569 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 -5.005055703013 2.355584010105 -2.836601711569 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5272477456 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506557505 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0093 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17737 -19.17728 -10.29303 -10.23910 -10.23852 Alpha occ. eigenvalues -- -10.18693 -10.18688 -10.18092 -10.18075 -10.16977 Alpha occ. eigenvalues -- -10.16927 -1.10751 -1.01349 -0.82946 -0.76602 Alpha occ. eigenvalues -- -0.73384 -0.72888 -0.64372 -0.61435 -0.60387 Alpha occ. eigenvalues -- -0.58450 -0.53192 -0.51117 -0.49354 -0.46933 Alpha occ. eigenvalues -- -0.44594 -0.44312 -0.44063 -0.40599 -0.39730 Alpha occ. eigenvalues -- -0.38945 -0.38383 -0.37316 -0.35543 -0.34889 Alpha occ. eigenvalues -- -0.32839 -0.31919 -0.31676 -0.28646 -0.19844 Alpha occ. eigenvalues -- -0.18609 Alpha virt. eigenvalues -- -0.00790 0.00938 0.08327 0.11215 0.11782 Alpha virt. eigenvalues -- 0.12117 0.12287 0.13509 0.14379 0.14525 Alpha virt. eigenvalues -- 0.16336 0.17112 0.17704 0.19253 0.19706 Alpha virt. eigenvalues -- 0.20297 0.22834 0.23567 0.24188 0.24801 Alpha virt. eigenvalues -- 0.30272 0.31180 0.32497 0.36857 0.42925 Alpha virt. eigenvalues -- 0.47091 0.47519 0.48511 0.50580 0.52009 Alpha virt. eigenvalues -- 0.54450 0.54454 0.54635 0.56766 0.57669 Alpha virt. eigenvalues -- 0.60372 0.60775 0.61217 0.63106 0.66144 Alpha virt. eigenvalues -- 0.67490 0.70392 0.71585 0.73553 0.74764 Alpha virt. eigenvalues -- 0.76588 0.78426 0.78693 0.79515 0.81896 Alpha virt. eigenvalues -- 0.83446 0.83579 0.84755 0.85945 0.86331 Alpha virt. eigenvalues -- 0.86757 0.87181 0.87893 0.90048 0.91433 Alpha virt. eigenvalues -- 0.92325 0.94147 0.99479 1.00063 1.01381 Alpha virt. eigenvalues -- 1.01451 1.07499 1.08759 1.09973 1.13498 Alpha virt. eigenvalues -- 1.13657 1.17453 1.19329 1.23488 1.25392 Alpha virt. eigenvalues -- 1.32750 1.33172 1.35386 1.37474 1.37673 Alpha virt. eigenvalues -- 1.39057 1.42756 1.45721 1.46319 1.53797 Alpha virt. eigenvalues -- 1.58191 1.62005 1.66199 1.68180 1.70183 Alpha virt. eigenvalues -- 1.71815 1.72716 1.75051 1.81991 1.84663 Alpha virt. eigenvalues -- 1.85673 1.85780 1.86562 1.89150 1.90851 Alpha virt. eigenvalues -- 1.93092 1.93660 1.93908 1.94804 1.94960 Alpha virt. eigenvalues -- 1.97416 2.01393 2.01597 2.04233 2.05416 Alpha virt. eigenvalues -- 2.05639 2.07240 2.09036 2.13089 2.14953 Alpha virt. eigenvalues -- 2.21240 2.25794 2.26420 2.27463 2.29501 Alpha virt. eigenvalues -- 2.30032 2.32855 2.33025 2.35584 2.36947 Alpha virt. eigenvalues -- 2.39114 2.42054 2.43304 2.44347 2.44760 Alpha virt. eigenvalues -- 2.45518 2.48091 2.48214 2.50059 2.53478 Alpha virt. eigenvalues -- 2.54111 2.55571 2.58400 2.59429 2.60016 Alpha virt. eigenvalues -- 2.60631 2.63058 2.63865 2.69990 2.72516 Alpha virt. eigenvalues -- 2.73415 2.75281 2.77380 2.77765 2.81020 Alpha virt. eigenvalues -- 2.82497 2.84994 2.85769 2.89660 2.93375 Alpha virt. eigenvalues -- 2.95520 2.97131 3.04642 3.07429 3.11272 Alpha virt. eigenvalues -- 3.24135 3.24910 3.26397 3.26604 3.27872 Alpha virt. eigenvalues -- 3.32454 3.36772 3.40002 3.42925 3.47343 Alpha virt. eigenvalues -- 3.55416 3.63679 3.75512 4.05847 4.18843 Alpha virt. eigenvalues -- 4.21449 4.35418 4.41723 4.49114 4.52756 Alpha virt. eigenvalues -- 4.57685 4.65412 4.82655 5.03523 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17737 -19.17728 -10.29303 -10.23910 -10.23852 1 1 C 1S -0.00001 0.00001 -0.00012 0.69424 0.71011 2 2S 0.00006 0.00030 -0.00039 0.03419 0.03596 3 2PX -0.00004 0.00026 0.00006 0.00040 0.00035 4 2PY 0.00001 0.00016 0.00015 0.00026 -0.00007 5 2PZ -0.00003 0.00019 0.00001 0.00058 0.00064 6 3S 0.00030 -0.00221 0.00092 -0.00697 -0.01938 7 3PX 0.00045 -0.00105 0.00068 0.00004 -0.00011 8 3PY -0.00003 -0.00065 -0.00057 -0.00046 0.00512 9 3PZ 0.00046 -0.00089 0.00082 -0.00086 -0.00270 10 4XX -0.00004 0.00012 0.00007 -0.00629 -0.00614 11 4YY -0.00012 0.00011 -0.00003 -0.00634 -0.00584 12 4ZZ -0.00004 0.00008 -0.00002 -0.00621 -0.00603 13 4XY 0.00003 0.00007 -0.00004 0.00008 -0.00004 14 4XZ -0.00002 0.00008 0.00018 0.00019 0.00021 15 4YZ 0.00003 0.00005 -0.00001 -0.00011 -0.00009 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00024 17 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00086 18 2PX 0.00002 0.00002 0.00004 -0.00011 -0.00008 19 2PY 0.00000 0.00000 -0.00005 0.00006 0.00014 20 2PZ 0.00001 0.00001 0.00003 -0.00002 -0.00010 21 3S -0.00043 0.00109 -0.00080 0.00141 0.00367 22 3PX -0.00010 -0.00010 -0.00023 0.00096 0.00081 23 3PY 0.00023 -0.00043 0.00070 -0.00038 -0.00141 24 3PZ -0.00019 -0.00018 -0.00042 0.00006 -0.00003 25 4XX 0.00000 0.00003 0.00005 -0.00005 -0.00014 26 4YY 0.00000 -0.00002 0.00005 -0.00024 -0.00033 27 4ZZ 0.00001 -0.00001 0.00004 -0.00012 -0.00021 28 4XY 0.00000 0.00001 0.00002 -0.00006 -0.00008 29 4XZ -0.00001 0.00001 -0.00003 -0.00010 -0.00012 30 4YZ 0.00001 0.00000 0.00002 0.00003 0.00006 31 3 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00023 32 2S -0.00015 0.00003 0.00012 -0.00041 0.00085 33 2PX 0.00001 0.00002 0.00004 -0.00011 0.00008 34 2PY 0.00000 0.00000 0.00005 -0.00007 0.00013 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S 0.00110 -0.00038 -0.00080 0.00148 -0.00363 37 3PX -0.00010 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0.53750 222 2S 0.37720 223 3PX 0.00397 224 3PY 0.00351 225 3PZ 0.00549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.864445 0.111152 -0.006923 0.488654 0.393107 -0.041869 2 C 0.111152 4.970335 -0.023888 -0.006950 -0.018124 0.001010 3 C -0.006923 -0.023888 4.970006 0.110850 0.001012 -0.018003 4 C 0.488654 -0.006950 0.110850 4.864115 -0.041860 0.393103 5 H 0.393107 -0.018124 0.001012 -0.041860 0.570474 -0.000310 6 H -0.041869 0.001010 -0.018003 0.393103 -0.000310 0.570289 7 H 0.001159 0.000124 0.372337 -0.008760 -0.000034 -0.000731 8 H -0.008802 0.372327 0.000126 0.001168 -0.000743 -0.000034 9 C -0.014191 -0.034942 0.372411 -0.004275 0.000290 0.000376 10 H 0.000377 0.002448 -0.039833 0.001953 0.000004 -0.000065 11 H 0.000501 0.001523 -0.033650 -0.010676 -0.000049 0.000546 12 C -0.004376 0.372321 -0.034957 -0.014241 0.000387 0.000292 13 H 0.001959 -0.039821 0.002434 0.000377 -0.000066 0.000004 14 H -0.010631 -0.033655 0.001533 0.000502 0.000547 -0.000049 15 O -0.039972 -0.000377 -0.010456 0.228207 0.002524 -0.035623 16 O 0.228039 -0.010480 -0.000373 -0.039954 -0.035641 0.002526 17 C -0.056776 0.000219 0.000222 -0.056769 0.005430 0.005435 18 H 0.003842 -0.000071 -0.000071 0.003835 0.000071 0.000070 19 H 0.004752 0.000694 0.000691 0.004762 -0.000397 -0.000396 20 C -0.022168 -0.048876 0.547383 -0.017464 0.002057 -0.004308 21 H -0.000045 0.005942 -0.050085 0.000517 0.000019 0.000355 22 C -0.017709 0.546977 -0.048944 -0.022227 -0.004314 0.002067 23 H 0.000513 -0.050093 0.005941 -0.000048 0.000357 0.000019 7 8 9 10 11 12 1 C 0.001159 -0.008802 -0.014191 0.000377 0.000501 -0.004376 2 C 0.000124 0.372327 -0.034942 0.002448 0.001523 0.372321 3 C 0.372337 0.000126 0.372411 -0.039833 -0.033650 -0.034957 4 C -0.008760 0.001168 -0.004275 0.001953 -0.010676 -0.014241 5 H -0.000034 -0.000743 0.000290 0.000004 -0.000049 0.000387 6 H -0.000731 -0.000034 0.000376 -0.000065 0.000546 0.000292 7 H 0.644789 -0.000005 -0.049697 -0.000933 -0.001268 0.005232 8 H -0.000005 0.644791 0.005231 -0.000120 -0.000161 -0.049686 9 C -0.049697 0.005231 4.950840 0.385535 0.362100 0.337809 10 H -0.000933 -0.000120 0.385535 0.636314 -0.042513 -0.033966 11 H -0.001268 -0.000161 0.362100 -0.042513 0.642330 -0.028213 12 C 0.005232 -0.049686 0.337809 -0.033966 -0.028213 4.950913 13 H -0.000120 -0.000934 -0.033944 -0.014114 0.004600 0.385512 14 H -0.000161 -0.001269 -0.028221 0.004595 -0.013655 0.362127 15 O 0.000526 -0.000013 -0.005035 0.000030 0.012976 0.000383 16 O -0.000012 0.000527 0.000376 -0.000027 0.000137 -0.005023 17 C -0.000030 -0.000030 -0.000342 -0.000020 -0.000739 -0.000338 18 H 0.000000 0.000000 0.000058 -0.000002 0.000250 0.000058 19 H 0.000012 0.000012 0.000450 0.000087 -0.002356 0.000444 20 C -0.040981 0.007409 -0.028184 -0.005995 0.003686 -0.029518 21 H -0.008613 -0.000151 0.005502 -0.000044 -0.000208 -0.000095 22 C 0.007405 -0.040984 -0.029506 0.001718 0.001085 -0.028139 23 H -0.000151 -0.008608 -0.000094 -0.000001 0.000017 0.005500 13 14 15 16 17 18 1 C 0.001959 -0.010631 -0.039972 0.228039 -0.056776 0.003842 2 C -0.039821 -0.033655 -0.000377 -0.010480 0.000219 -0.000071 3 C 0.002434 0.001533 -0.010456 -0.000373 0.000222 -0.000071 4 C 0.000377 0.000502 0.228207 -0.039954 -0.056769 0.003835 5 H -0.000066 0.000547 0.002524 -0.035641 0.005430 0.000071 6 H 0.000004 -0.000049 -0.035623 0.002526 0.005435 0.000070 7 H -0.000120 -0.000161 0.000526 -0.000012 -0.000030 0.000000 8 H -0.000934 -0.001269 -0.000013 0.000527 -0.000030 0.000000 9 C -0.033944 -0.028221 -0.005035 0.000376 -0.000342 0.000058 10 H -0.014114 0.004595 0.000030 -0.000027 -0.000020 -0.000002 11 H 0.004600 -0.013655 0.012976 0.000137 -0.000739 0.000250 12 C 0.385512 0.362127 0.000383 -0.005023 -0.000338 0.000058 13 H 0.636283 -0.042487 -0.000027 0.000030 -0.000020 -0.000002 14 H -0.042487 0.642281 0.000135 0.012944 -0.000735 0.000250 15 O -0.000027 0.000135 8.207301 -0.042260 0.255519 -0.035170 16 O 0.000030 0.012944 -0.042260 8.207558 0.255639 -0.035180 17 C -0.000020 -0.000735 0.255519 0.255639 4.546022 0.376629 18 H -0.000002 0.000250 -0.035170 -0.035180 0.376629 0.650801 19 H 0.000087 -0.002347 -0.050716 -0.050722 0.371312 -0.074187 20 C 0.001727 0.001083 0.000574 0.000479 -0.000122 0.000006 21 H -0.000001 0.000017 -0.000014 0.000001 0.000000 0.000000 22 C -0.006018 0.003695 0.000481 0.000582 -0.000122 0.000006 23 H -0.000043 -0.000208 0.000001 -0.000014 0.000000 0.000000 19 20 21 22 23 1 C 0.004752 -0.022168 -0.000045 -0.017709 0.000513 2 C 0.000694 -0.048876 0.005942 0.546977 -0.050093 3 C 0.000691 0.547383 -0.050085 -0.048944 0.005941 4 C 0.004762 -0.017464 0.000517 -0.022227 -0.000048 5 H -0.000397 0.002057 0.000019 -0.004314 0.000357 6 H -0.000396 -0.004308 0.000355 0.002067 0.000019 7 H 0.000012 -0.040981 -0.008613 0.007405 -0.000151 8 H 0.000012 0.007409 -0.000151 -0.040984 -0.008608 9 C 0.000450 -0.028184 0.005502 -0.029506 -0.000094 10 H 0.000087 -0.005995 -0.000044 0.001718 -0.000001 11 H -0.002356 0.003686 -0.000208 0.001085 0.000017 12 C 0.000444 -0.029518 -0.000095 -0.028139 0.005500 13 H 0.000087 0.001727 -0.000001 -0.006018 -0.000043 14 H -0.002347 0.001083 0.000017 0.003695 -0.000208 15 O -0.050716 0.000574 -0.000014 0.000481 0.000001 16 O -0.050722 0.000479 0.000001 0.000582 -0.000014 17 C 0.371312 -0.000122 0.000000 -0.000122 0.000000 18 H -0.074187 0.000006 0.000000 0.000006 0.000000 19 H 0.698607 -0.000062 0.000000 -0.000063 0.000000 20 C -0.000062 4.861292 0.376843 0.510499 -0.049925 21 H 0.000000 0.376843 0.655628 -0.049956 -0.007946 22 C -0.000063 0.510499 -0.049956 4.862066 0.376860 23 H 0.000000 -0.049925 -0.007946 0.376860 0.655601 Mulliken charges: 1 1 C 0.124963 2 C -0.117795 3 C -0.117763 4 C 0.125183 5 H 0.125258 6 H 0.125298 7 H 0.079911 8 H 0.079948 9 C -0.192546 10 H 0.104572 11 H 0.103734 12 C -0.192427 13 H 0.104584 14 H 0.103709 15 O -0.488997 16 O -0.489152 17 C 0.299615 18 H 0.108808 19 H 0.099335 20 C -0.065434 21 H 0.072334 22 C -0.065460 23 H 0.072322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.250221 2 C -0.037847 3 C -0.037852 4 C 0.250481 9 C 0.015760 12 C 0.015865 15 O -0.488997 16 O -0.489152 17 C 0.507758 20 C 0.006900 22 C 0.006862 Electronic spatial extent (au): = 1462.9614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2988 Y= -0.0010 Z= -0.2277 Tot= 0.3757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0457 YY= -66.2992 ZZ= -61.1202 XY= -0.0033 XZ= 2.5590 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5573 YY= -1.8108 ZZ= 3.3681 XY= -0.0033 XZ= 2.5590 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.4460 YYY= 0.0104 ZZZ= -4.4532 XYY= -4.5435 XXY= -0.0161 XXZ= 2.4214 XZZ= 4.3529 YZZ= -0.0057 YYZ= -4.5891 XYZ= -0.0116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3367 YYYY= -454.6706 ZZZZ= -401.2994 XXXY= -0.0381 XXXZ= 24.9338 YYYX= 0.0022 YYYZ= -0.0033 ZZZX= -1.5216 ZZZY= 0.0229 XXYY= -270.6156 XXZZ= -230.8279 YYZZ= -137.2061 XXYZ= -0.0233 YYXZ= 2.4462 ZZXY= 0.0066 N-N= 6.505272477456D+02 E-N=-2.466060794822D+03 KE= 4.958715681538D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177375 29.026289 2 O -19.177278 29.026300 3 O -10.293031 15.889016 4 O -10.239102 15.881465 5 O -10.238520 15.892739 6 O -10.186927 15.889164 7 O -10.186877 15.886571 8 O -10.180922 15.883478 9 O -10.180746 15.890127 10 O -10.169772 15.876549 11 O -10.169269 15.886386 12 O -1.107505 2.299052 13 O -1.013488 2.787711 14 O -0.829461 1.403877 15 O -0.766022 1.726530 16 O -0.733844 1.479237 17 O -0.728875 1.519384 18 O -0.643715 1.898615 19 O -0.614353 1.759968 20 O -0.603872 1.460697 21 O -0.584499 1.411295 22 O -0.531923 1.334621 23 O -0.511166 1.179088 24 O -0.493538 0.991726 25 O -0.469332 1.353750 26 O -0.445942 1.569995 27 O -0.443119 1.177334 28 O -0.440629 1.540058 29 O -0.405993 1.356041 30 O -0.397304 1.211125 31 O -0.389445 1.719324 32 O -0.383829 1.282697 33 O -0.373157 1.589679 34 O -0.355425 2.363339 35 O -0.348891 1.407732 36 O -0.328388 1.780941 37 O -0.319194 1.468691 38 O -0.316762 1.390249 39 O -0.286458 1.368002 40 O -0.198437 1.278126 41 O -0.186086 1.798817 42 V -0.007898 1.478824 43 V 0.009379 1.671996 44 V 0.083271 0.940491 45 V 0.112153 0.986950 46 V 0.117822 1.753193 47 V 0.121168 1.858701 48 V 0.122874 1.002987 49 V 0.135089 1.078081 50 V 0.143791 1.549085 51 V 0.145250 1.037523 52 V 0.163364 1.624283 53 V 0.171118 1.391993 54 V 0.177038 1.371579 55 V 0.192533 1.271636 56 V 0.197059 2.347430 57 V 0.202970 1.218922 58 V 0.228340 1.310089 59 V 0.235671 1.140326 60 V 0.241877 1.404642 61 V 0.248012 1.431654 62 V 0.302724 1.679977 63 V 0.311805 1.474331 64 V 0.324969 1.762113 65 V 0.368570 2.505744 66 V 0.429251 1.912638 67 V 0.470910 1.799464 68 V 0.475193 1.840463 69 V 0.485113 1.594153 70 V 0.505803 1.995871 71 V 0.520089 2.130633 72 V 0.544501 2.125946 73 V 0.544539 2.280321 74 V 0.546354 1.928930 75 V 0.567659 2.363810 76 V 0.576693 2.177703 77 V 0.603719 2.294400 78 V 0.607749 1.955215 79 V 0.612171 1.907324 80 V 0.631058 2.374149 81 V 0.661436 2.527206 82 V 0.674901 2.538642 83 V 0.703916 2.356484 84 V 0.715845 2.417511 85 V 0.735534 2.507940 86 V 0.747642 2.579900 87 V 0.765880 2.162781 88 V 0.784258 2.357985 89 V 0.786932 2.562956 90 V 0.795146 2.385605 91 V 0.818957 2.477193 92 V 0.834456 2.291571 93 V 0.835794 2.665414 94 V 0.847552 2.528679 95 V 0.859450 2.459005 96 V 0.863309 2.556345 97 V 0.867569 2.407336 98 V 0.871812 2.750107 99 V 0.878929 2.410608 100 V 0.900481 2.603783 101 V 0.914330 2.640749 102 V 0.923252 2.494069 103 V 0.941474 2.593906 104 V 0.994794 2.295684 105 V 1.000634 2.227075 106 V 1.013807 2.336000 107 V 1.014514 2.830302 108 V 1.074986 2.982875 109 V 1.087592 2.559884 110 V 1.099730 2.720146 111 V 1.134981 3.042878 112 V 1.136566 2.579472 113 V 1.174532 2.448930 114 V 1.193295 2.504117 115 V 1.234881 2.355358 116 V 1.253916 2.491828 117 V 1.327501 2.513320 118 V 1.331722 2.656797 119 V 1.353856 2.523191 120 V 1.374740 2.511290 121 V 1.376733 2.449168 122 V 1.390569 2.816537 123 V 1.427561 2.547436 124 V 1.457215 2.580509 125 V 1.463188 2.702372 126 V 1.537967 2.649703 127 V 1.581909 2.716972 128 V 1.620055 2.782464 129 V 1.661986 2.817215 130 V 1.681797 2.686170 131 V 1.701828 2.848940 132 V 1.718146 2.801860 133 V 1.727159 2.922098 134 V 1.750505 3.003712 135 V 1.819910 3.067420 136 V 1.846633 3.167238 137 V 1.856726 3.068029 138 V 1.857795 3.126376 139 V 1.865617 3.030757 140 V 1.891498 3.102500 141 V 1.908511 3.318464 142 V 1.930919 3.286374 143 V 1.936600 3.211672 144 V 1.939081 3.612273 145 V 1.948044 3.201873 146 V 1.949604 3.434332 147 V 1.974161 3.141374 148 V 2.013926 3.248342 149 V 2.015975 3.262872 150 V 2.042332 3.225120 151 V 2.054158 3.463617 152 V 2.056387 3.313786 153 V 2.072401 3.265410 154 V 2.090361 3.273827 155 V 2.130893 3.336136 156 V 2.149525 3.282105 157 V 2.212405 3.410811 158 V 2.257943 3.423540 159 V 2.264199 3.278372 160 V 2.274635 3.505714 161 V 2.295009 3.339678 162 V 2.300315 3.667342 163 V 2.328555 3.558877 164 V 2.330245 3.620912 165 V 2.355843 3.790556 166 V 2.369468 3.507935 167 V 2.391138 3.453881 168 V 2.420540 3.517660 169 V 2.433043 3.769681 170 V 2.443467 3.674472 171 V 2.447597 3.536857 172 V 2.455182 3.669649 173 V 2.480907 3.628444 174 V 2.482141 3.607781 175 V 2.500591 3.544516 176 V 2.534781 3.702255 177 V 2.541106 3.861732 178 V 2.555710 3.713507 179 V 2.583995 3.667674 180 V 2.594289 3.903312 181 V 2.600157 3.848599 182 V 2.606314 3.707296 183 V 2.630576 3.867521 184 V 2.638646 3.978418 185 V 2.699904 3.825619 186 V 2.725157 4.020064 187 V 2.734149 3.881766 188 V 2.752813 4.052390 189 V 2.773798 4.139779 190 V 2.777651 4.129190 191 V 2.810203 4.112321 192 V 2.824971 3.958475 193 V 2.849939 4.174159 194 V 2.857689 4.580912 195 V 2.896605 4.101804 196 V 2.933752 4.206084 197 V 2.955197 4.302092 198 V 2.971311 4.222276 199 V 3.046424 4.638445 200 V 3.074289 4.522104 201 V 3.112721 4.867498 202 V 3.241354 4.740600 203 V 3.249101 4.960212 204 V 3.263971 4.933611 205 V 3.266043 4.980187 206 V 3.278723 5.143255 207 V 3.324542 5.027538 208 V 3.367716 5.088867 209 V 3.400025 5.053872 210 V 3.429245 5.090401 211 V 3.473430 5.235458 212 V 3.554164 5.199530 213 V 3.636791 5.840988 214 V 3.755125 5.665822 215 V 4.058465 10.852939 216 V 4.188426 10.067974 217 V 4.214488 10.649028 218 V 4.354180 10.266771 219 V 4.417227 9.955672 220 V 4.491139 9.941114 221 V 4.527562 10.273024 222 V 4.576851 10.236659 223 V 4.654123 10.191654 224 V 4.826554 10.586216 225 V 5.035231 11.476554 Total kinetic energy from orbitals= 4.958715681538D+02 1|1| IMPERIAL COLLEGE-CHWS-118|SP|RB3LYP|6-31G(d,p)|C9H12O2|ZX2015|20- Nov-2017|0||# b3lyp/6-31g(d,p) geom=connectivity gfprint integral=grid =ultrafine pop=full||Title Card Required||0,1|C,0,-0.66563469,-0.38699 69,0.|C,0,-2.61697369,0.2819751,1.049184|C,0,-2.61910269,-2.4470729,1. 047327|C,0,-0.66526369,-1.7762109,-0.001668|H,0,-0.91708269,0.2635851, -0.821034|H,0,-0.91836169,-2.4256229,-0.823038|H,0,-2.51396169,-3.5271 629,0.955599|H,0,-2.51125969,1.3622161,0.959816|C,0,-2.21667569,-1.862 9639,2.386087|H,0,-2.93162069,-2.2262589,3.137386|H,0,-1.24324569,-2.2 679119,2.683928|C,0,-2.21631169,-0.3047879,2.387444|H,0,-2.93204969,0. 0575571,3.138416|H,0,-1.24305269,0.0991391,2.687117|O,0,0.39171431,-2. 2305049,0.78331|O,0,0.39203231,0.0653721,0.785655|C,0,0.98040431,-1.08 32089,1.388554|H,0,2.06373231,-1.0832449,1.209612|H,0,0.77679931,-1.08 43739,2.46818|C,0,-3.53391069,-1.7851509,0.242692|H,0,-4.07375969,-2.3 247519,-0.53307|C,0,-3.53323469,-0.3773959,0.243834|H,0,-4.07254469,0. 1640251,-0.531012||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5065575| RMSD=7.000e-009|Dipole=0.1175498,-0.0004064,-0.0895983|Quadrupole=-1.1 578275,-1.3463,2.5041274,-0.0024199,1.9025483,-0.0034026|PG=C01 [X(C9H 12O2)]||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 15:55:12 2017.