Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7324. 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 28-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\jmol_endo_ts_b3lyp _wjb115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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 -2.8483 0.72755 0. C -2.55917 0.06665 -1.17969 C -2.55865 2.79943 -1.18014 C -2.84795 2.13899 -0.00023 H -3.29176 0.18817 0.83315 H -3.29108 2.67885 0.83279 C -4.41749 0.74134 -2.35685 H -4.11223 0.08686 -3.16178 C -4.41755 2.12474 -2.35685 H -4.11233 2.77931 -3.16172 H -2.6973 3.87839 -1.22889 H -2.69822 -1.01228 -1.22815 C -1.57904 2.21153 -2.17454 H -1.77936 2.60404 -3.18058 H -0.57392 2.57276 -1.91677 C -1.57893 0.65387 -2.17388 H -1.7784 0.2605 -3.17975 H -0.57397 0.29301 -1.91497 O -5.45896 0.2889 -1.55019 O -5.45893 2.57703 -1.55006 C -6.2491 1.43301 -1.25914 H -6.51688 1.43292 -0.19886 H -7.15656 1.43311 -1.88882 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848297 0.727554 0.000000 2 6 0 -2.559168 0.066645 -1.179692 3 6 0 -2.558652 2.799427 -1.180137 4 6 0 -2.847948 2.138989 -0.000227 5 1 0 -3.291763 0.188168 0.833150 6 1 0 -3.291077 2.678854 0.832793 7 6 0 -4.417485 0.741336 -2.356847 8 1 0 -4.112230 0.086863 -3.161782 9 6 0 -4.417545 2.124735 -2.356853 10 1 0 -4.112334 2.779309 -3.161718 11 1 0 -2.697295 3.878392 -1.228886 12 1 0 -2.698217 -1.012279 -1.228146 13 6 0 -1.579040 2.211529 -2.174538 14 1 0 -1.779357 2.604038 -3.180583 15 1 0 -0.573923 2.572758 -1.916765 16 6 0 -1.578929 0.653869 -2.173881 17 1 0 -1.778398 0.260502 -3.179752 18 1 0 -0.573970 0.293008 -1.914974 19 8 0 -5.458963 0.288901 -1.550190 20 8 0 -5.458930 2.577033 -1.550058 21 6 0 -6.249098 1.433010 -1.259143 22 1 0 -6.516875 1.432918 -0.198861 23 1 0 -7.156556 1.433106 -1.888819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382776 0.000000 3 C 2.401932 2.732782 0.000000 4 C 1.411435 2.401904 1.382772 0.000000 5 H 1.087078 2.145459 3.377788 2.167301 0.000000 6 H 2.167296 3.377784 2.145430 1.087079 2.490686 7 C 2.831478 2.300922 3.012581 3.157616 3.427729 8 H 3.464805 2.518152 3.701152 3.975558 4.079572 9 C 3.157437 3.012475 2.301163 2.831523 3.897922 10 H 3.975418 3.701256 2.518133 3.464637 4.831803 11 H 3.385372 3.814566 1.088928 2.134906 4.268857 12 H 2.134920 1.088926 3.814562 3.385365 2.458111 13 C 2.922638 2.559472 1.514628 2.518535 4.009189 14 H 3.844468 3.324159 2.155751 3.387155 4.922789 15 H 3.500220 3.281018 2.129119 3.005406 4.542572 16 C 2.518429 1.514633 2.559454 2.922458 3.491835 17 H 3.387277 2.155788 3.324665 3.844741 4.289393 18 H 3.004749 2.129059 3.280409 3.499268 3.866468 19 O 3.067749 2.931804 3.853762 3.555645 3.222920 20 O 3.555089 3.853289 2.932220 3.067749 4.010358 21 C 3.694395 3.935588 3.936080 3.694739 3.830555 22 H 3.741062 4.300253 4.300904 3.741526 3.607741 23 H 4.756736 4.848304 4.848689 4.757011 4.888314 6 7 8 9 10 6 H 0.000000 7 C 3.898278 0.000000 8 H 4.832115 1.081405 0.000000 9 C 3.427801 1.383399 2.212250 0.000000 10 H 4.079298 2.212299 2.692446 1.081401 0.000000 11 H 2.458046 3.751329 4.484843 2.703125 2.635557 12 H 4.268889 2.702779 2.635620 3.751123 4.484927 13 C 3.491920 3.201792 3.450494 2.845678 2.777495 14 H 4.289299 3.332854 3.432029 2.805049 2.339628 15 H 3.867073 4.280274 4.499929 3.894590 3.756717 16 C 4.009003 2.845791 2.777599 3.202291 3.451298 17 H 4.923123 2.805914 2.340352 3.334310 3.433944 18 H 4.541493 3.894722 3.757168 4.280602 4.500676 19 O 4.011261 1.392864 2.109914 2.259545 3.257693 20 O 3.223032 2.259491 3.257637 1.392830 2.109901 21 C 3.831215 2.244588 3.162017 2.244557 3.161973 22 H 3.608662 3.089114 4.046367 3.089130 4.046370 23 H 4.888864 2.863583 3.563808 2.863492 3.563681 11 12 13 14 15 11 H 0.000000 12 H 4.890671 0.000000 13 C 2.218825 3.541349 0.000000 14 H 2.505137 4.211183 1.098325 0.000000 15 H 2.585840 4.223661 1.098724 1.746793 0.000000 16 C 3.541371 2.218844 1.557660 2.203810 2.181348 17 H 4.211814 2.504956 2.203793 2.343536 2.896968 18 H 4.223056 2.586104 2.181344 2.897513 2.279751 19 O 4.540318 3.068958 4.374941 4.643010 5.404997 20 O 3.069742 4.539639 3.946785 4.024748 4.898753 21 C 4.312321 4.311514 4.822186 5.004181 5.825728 22 H 4.650859 4.649792 5.375105 5.718939 6.290398 23 H 5.128347 5.127688 5.638817 5.652787 6.680617 16 17 18 19 20 16 C 0.000000 17 H 1.098318 0.000000 18 H 1.098725 1.746816 0.000000 19 O 3.946753 4.025275 4.898596 0.000000 20 O 4.375171 4.644194 5.404884 2.288132 0.000000 21 C 4.822270 5.005065 5.825530 1.420566 1.420488 22 H 5.375029 5.719566 6.289877 2.062533 2.062518 23 H 5.639006 5.653856 6.680640 2.075017 2.074913 21 22 23 21 C 0.000000 22 H 1.093573 0.000000 23 H 1.104523 1.806973 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 0.813436 -0.705442 1.466881 2 6 0 1.102565 -1.366351 0.287189 3 6 0 1.103081 1.366431 0.286744 4 6 0 0.813785 0.705993 1.466654 5 1 0 0.369970 -1.244828 2.300031 6 1 0 0.370656 1.245858 2.299674 7 6 0 -0.755752 -0.691660 -0.889966 8 1 0 -0.450497 -1.346133 -1.694901 9 6 0 -0.755812 0.691739 -0.889972 10 1 0 -0.450601 1.346313 -1.694837 11 1 0 0.964438 2.445396 0.237995 12 1 0 0.963516 -2.445275 0.238735 13 6 0 2.082693 0.778533 -0.707657 14 1 0 1.882376 1.171042 -1.713702 15 1 0 3.087810 1.139762 -0.449884 16 6 0 2.082804 -0.779127 -0.707000 17 1 0 1.883335 -1.172494 -1.712871 18 1 0 3.087763 -1.139988 -0.448093 19 8 0 -1.797230 -1.144095 -0.083309 20 8 0 -1.797197 1.144037 -0.083177 21 6 0 -2.587365 0.000014 0.207738 22 1 0 -2.855142 -0.000078 1.268020 23 1 0 -3.494823 0.000110 -0.421938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533838 0.9990677 0.9274471 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537171193253 -1.333092423157 2.772003198215 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 1.537171193253 -1.333092423157 2.772003198215 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 1.537171193253 -1.333092423157 2.772003198215 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537171193253 -1.333092423157 2.772003198215 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.083545643630 -2.582029509217 0.542708397059 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 2.083545643630 -2.582029509217 0.542708397059 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 2.083545643630 -2.582029509217 0.542708397059 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.083545643630 -2.582029509217 0.542708397059 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084521472940 2.582180051524 0.541867468930 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 2.084521472940 2.582180051524 0.541867468930 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 2.084521472940 2.582180051524 0.541867468930 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084521472940 2.582180051524 0.541867468930 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.537831085029 1.334133181119 2.771574230383 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 1.537831085029 1.334133181119 2.771574230383 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 1.537831085029 1.334133181119 2.771574230383 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.537831085029 1.334133181119 2.771574230383 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.699141759799 -2.352384124507 4.346428525829 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 0.699141759799 -2.352384124507 4.346428525829 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.700438777826 2.354330298322 4.345753893600 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.700438777826 2.354330298322 4.345753893600 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.428164374073 -1.307047798062 -1.681792168898 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.428164374073 -1.307047798062 -1.681792168898 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.428164374073 -1.307047798062 -1.681792168898 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.428164374073 -1.307047798062 -1.681792168898 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.851316198356 -2.543822611042 -3.202898873672 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.851316198356 -2.543822611042 -3.202898873672 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.428277387781 1.307197444462 -1.681803507255 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 28 SP 3 bf 83 - 86 -1.428277387781 1.307197444462 -1.681803507255 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 29 SP 1 bf 87 - 90 -1.428277387781 1.307197444462 -1.681803507255 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.428277387781 1.307197444462 -1.681803507255 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.851512010032 2.544162956569 -3.202777931200 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.851512010032 2.544162956569 -3.202777931200 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.822524461166 4.621128445560 0.449745209678 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.822524461166 4.621128445560 0.449745209678 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.820780826122 -4.620900350239 0.451143607016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.820780826122 -4.620900350239 0.451143607016 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 3.935719712251 1.471213575548 -1.337278087338 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 3.935719712251 1.471213575548 -1.337278087338 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 3.935719712251 1.471213575548 -1.337278087338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 3.935719712251 1.471213575548 -1.337278087338 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.557175547429 2.212948143797 -3.238427614696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 3.557175547429 2.212948143797 -3.238427614696 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 5.835115670335 2.153837188080 -0.850157712885 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 5.835115670335 2.153837188080 -0.850157712885 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 3.935929055402 -1.472337232632 -1.336036537268 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 3.935929055402 -1.472337232632 -1.336036537268 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 3.935929055402 -1.472337232632 -1.336036537268 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 3.935929055402 -1.472337232632 -1.336036537268 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.558987168232 -2.215693079018 -3.236857252280 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 3.558987168232 -2.215693079018 -3.236857252280 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.835026243702 -2.154265963353 -0.846773213381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.835026243702 -2.154265963353 -0.846773213381 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396272688459 -2.162025762549 -0.157431355723 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 O19 Shell 54 SP 3 bf 142 - 145 -3.396272688459 -2.162025762549 -0.157431355723 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 O19 Shell 55 SP 1 bf 146 - 149 -3.396272688459 -2.162025762549 -0.157431355723 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396272688459 -2.162025762549 -0.157431355723 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396209715751 2.161917073334 -0.157181911873 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 O20 Shell 58 SP 3 bf 157 - 160 -3.396209715751 2.161917073334 -0.157181911873 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 O20 Shell 59 SP 1 bf 161 - 164 -3.396209715751 2.161917073334 -0.157181911873 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396209715751 2.161917073334 -0.157181911873 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889411140583 0.000027124868 0.392567766075 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 C21 Shell 62 SP 3 bf 172 - 175 -4.889411140583 0.000027124868 0.392567766075 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 C21 Shell 63 SP 1 bf 176 - 179 -4.889411140583 0.000027124868 0.392567766075 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889411140583 0.000027124868 0.392567766075 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.395436335293 -0.000146658345 2.396210369704 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.395436335293 -0.000146658345 2.396210369704 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.604258237653 0.000208781191 -0.797347426376 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.604258237653 0.000208781191 -0.797347426376 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1461743163 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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=164758057. 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) = -500.490586535 A.U. after 15 cycles NFock= 15 Conv=0.42D-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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36267 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14565 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21249 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85909 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90401 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98562 1.01138 Alpha virt. eigenvalues -- 1.05343 1.07608 1.12047 1.12965 1.14032 Alpha virt. eigenvalues -- 1.14808 1.19962 1.20299 1.25151 1.28997 Alpha virt. eigenvalues -- 1.31436 1.32931 1.39993 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48674 1.53315 1.56379 1.58417 Alpha virt. eigenvalues -- 1.62901 1.64399 1.67992 1.73241 1.74685 Alpha virt. eigenvalues -- 1.75981 1.79213 1.85800 1.87092 1.89379 Alpha virt. eigenvalues -- 1.89865 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01313 2.01546 2.02325 2.05921 2.07781 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18129 2.18379 2.23782 Alpha virt. eigenvalues -- 2.26189 2.27815 2.27960 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44860 2.45989 2.46408 Alpha virt. eigenvalues -- 2.48233 2.51088 2.55046 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76765 2.80344 2.88866 2.89671 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01194 4.12429 4.12773 Alpha virt. eigenvalues -- 4.22314 4.28834 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00006 0.00006 -0.00003 -0.00021 -0.00032 3 2PX 0.00002 -0.00007 0.00004 0.00009 0.00005 4 2PY 0.00000 -0.00001 -0.00001 -0.00005 0.00002 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00072 -0.00065 0.00056 0.00021 0.00042 7 3PX -0.00006 0.00008 -0.00004 -0.00015 -0.00041 8 3PY 0.00021 -0.00019 -0.00012 0.00018 0.00110 9 3PZ -0.00020 0.00026 -0.00013 -0.00010 0.00054 10 4XX -0.00003 0.00008 -0.00003 -0.00015 -0.00015 11 4YY -0.00001 0.00005 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00001 0.00003 0.00000 -0.00014 -0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 14 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 15 4YZ -0.00001 0.00001 0.00000 0.00004 -0.00001 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 17 2S 0.00003 -0.00013 0.00008 -0.00040 -0.00093 18 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 19 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 20 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00037 0.00097 -0.00054 0.00142 0.00418 22 3PX 0.00005 0.00014 0.00018 -0.00077 -0.00117 23 3PY -0.00017 0.00039 -0.00038 0.00028 0.00133 24 3PZ -0.00005 -0.00032 -0.00029 -0.00005 0.00027 25 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 29 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 30 4YZ -0.00001 -0.00002 -0.00002 0.00000 -0.00001 31 3 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 32 2S -0.00014 -0.00001 0.00008 -0.00040 0.00093 33 2PX -0.00005 -0.00002 -0.00004 0.00006 -0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 36 3S 0.00104 -0.00007 -0.00054 0.00143 -0.00417 37 3PX 0.00012 0.00009 0.00018 -0.00077 0.00116 38 3PY -0.00042 0.00006 0.00038 -0.00028 0.00133 39 3PZ -0.00029 -0.00014 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ -0.00001 0.00001 0.00002 0.00008 -0.00009 45 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00001 46 4 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 47 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 48 2PX -0.00007 0.00000 0.00004 0.00009 -0.00005 49 2PY 0.00001 0.00000 0.00001 0.00005 0.00002 50 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 51 3S -0.00083 0.00050 0.00056 0.00021 -0.00042 52 3PX 0.00009 -0.00004 -0.00004 -0.00015 0.00041 53 3PY 0.00025 -0.00015 0.00012 -0.00018 0.00110 54 3PZ 0.00031 -0.00012 -0.00013 -0.00010 -0.00054 55 4XX 0.00009 -0.00001 -0.00003 -0.00015 0.00015 56 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 57 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 58 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 59 4XZ 0.00002 0.00000 -0.00002 0.00003 -0.00002 60 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 61 5 H 1S -0.00002 0.00004 -0.00003 0.00005 -0.00002 62 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 63 6 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 64 2S -0.00006 0.00002 -0.00005 -0.00014 0.00013 65 7 C 1S -0.00001 0.00000 -0.00012 0.70133 0.70308 66 2S 0.00002 0.00029 -0.00037 0.03456 0.03565 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4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03953 0.00462 0.00000 0.04428 -0.00138 187 2S 0.02208 0.00350 0.00000 0.03579 -0.00404 188 23 H 1S 0.04236 0.02816 0.00000 0.01370 0.00401 189 2S 0.02200 0.01759 0.00000 0.00988 0.00635 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 187 2S -0.00220 0.00715 0.00000 0.00041 0.00000 188 23 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 189 2S -0.00354 -0.00224 0.00000 0.00131 0.00000 186 187 188 189 186 22 H 1S 0.22384 187 2S 0.11189 0.15551 188 23 H 1S -0.00071 -0.01130 0.22403 189 2S -0.01252 -0.04314 0.12518 0.21154 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70787 3 2PX 0.60699 4 2PY 0.74878 5 2PZ 0.72127 6 3S 0.49777 7 3PX 0.40281 8 3PY 0.20002 9 3PZ 0.21534 10 4XX -0.01974 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60230 19 2PY 0.72574 20 2PZ 0.69714 21 3S 0.58680 22 3PX 0.33963 23 3PY 0.24545 24 3PZ 0.24622 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60223 34 2PY 0.72573 35 2PZ 0.69720 36 3S 0.58677 37 3PX 0.33977 38 3PY 0.24540 39 3PZ 0.24615 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60695 49 2PY 0.74878 50 2PZ 0.72129 51 3S 0.49775 52 3PX 0.40282 53 3PY 0.20002 54 3PZ 0.21532 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00312 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34345 63 6 H 1S 0.53326 64 2S 0.34345 65 7 C 1S 1.99220 66 2S 0.70367 67 2PX 0.60644 68 2PY 0.75457 69 2PZ 0.64393 70 3S 0.48907 71 3PX 0.27369 72 3PY 0.17607 73 3PZ 0.24783 74 4XX -0.00673 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01212 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31107 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60644 85 2PY 0.75458 86 2PZ 0.64392 87 3S 0.48905 88 3PX 0.27371 89 3PY 0.17607 90 3PZ 0.24781 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31106 99 11 H 1S 0.53316 100 2S 0.34212 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70887 106 2PY 0.68425 107 2PZ 0.71023 108 3S 0.58576 109 3PX 0.31163 110 3PY 0.27241 111 3PZ 0.30475 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00714 116 4XZ 0.00535 117 4YZ 0.00751 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32173 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70885 125 2PY 0.68425 126 2PZ 0.71025 127 3S 0.58576 128 3PX 0.31161 129 3PY 0.27243 130 3PZ 0.30475 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00536 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33923 139 18 H 1S 0.52925 140 2S 0.32171 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90463 144 2PY 0.96620 145 2PZ 1.04404 146 3S 1.01132 147 3PX 0.48635 148 3PY 0.56110 149 3PZ 0.60067 150 4XX 0.00298 151 4YY -0.00141 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90466 159 2PY 0.96625 160 2PZ 1.04401 161 3S 1.01128 162 3PX 0.48635 163 3PY 0.56109 164 3PZ 0.60063 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67636 174 2PY 0.53363 175 2PZ 0.77479 176 3S 0.44897 177 3PX 0.18884 178 3PY 0.10121 179 3PZ 0.28841 180 4XX 0.00763 181 4YY 0.00402 182 4ZZ 0.01051 183 4XY 0.02512 184 4XZ 0.01631 185 4YZ 0.01271 186 22 H 1S 0.54105 187 2S 0.30638 188 23 H 1S 0.54065 189 2S 0.33332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863817 0.567533 -0.040451 0.513838 0.366956 -0.050073 2 C 0.567533 4.996781 -0.023076 -0.040456 -0.049078 0.005863 3 C -0.040451 -0.023076 4.996711 0.567584 0.005862 -0.049076 4 C 0.513838 -0.040456 0.567584 4.863701 -0.050070 0.366952 5 H 0.366956 -0.049078 0.005862 -0.050070 0.612037 -0.007056 6 H -0.050073 0.005863 -0.049076 0.366952 -0.007056 0.612044 7 C -0.014281 0.108691 -0.005100 -0.027131 0.000047 0.000247 8 H -0.000241 -0.025386 0.001566 0.001155 -0.000105 0.000012 9 C -0.027146 -0.005098 0.108678 -0.014270 0.000247 0.000047 10 H 0.001156 0.001566 -0.025383 -0.000243 0.000012 -0.000105 11 H 0.007059 0.000197 0.361726 -0.038390 -0.000146 -0.007912 12 H -0.038392 0.361729 0.000197 0.007059 -0.007910 -0.000146 13 C -0.030124 -0.035085 0.371252 -0.024796 -0.000116 0.005622 14 H 0.000900 0.001626 -0.037720 0.003487 0.000016 -0.000185 15 H 0.001824 0.002209 -0.034284 -0.005800 -0.000002 -0.000064 16 C -0.024796 0.371222 -0.035099 -0.030111 0.005621 -0.000116 17 H 0.003492 -0.037699 0.001632 0.000898 -0.000185 0.000016 18 H -0.005812 -0.034294 0.002202 0.001830 -0.000064 -0.000002 19 O 0.001624 -0.020453 -0.000062 0.002491 0.000455 -0.000013 20 O 0.002498 -0.000065 -0.020436 0.001626 -0.000013 0.000454 21 C 0.002094 0.001062 0.001061 0.002092 0.000109 0.000109 22 H -0.000027 0.000224 0.000223 -0.000027 0.000088 0.000088 23 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 7 8 9 10 11 12 1 C -0.014281 -0.000241 -0.027146 0.001156 0.007059 -0.038392 2 C 0.108691 -0.025386 -0.005098 0.001566 0.000197 0.361729 3 C -0.005100 0.001566 0.108678 -0.025383 0.361726 0.000197 4 C -0.027131 0.001155 -0.014270 -0.000243 -0.038390 0.007059 5 H 0.000047 -0.000105 0.000247 0.000012 -0.000146 -0.007910 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007912 -0.000146 7 C 4.925794 0.363415 0.511394 -0.045549 0.000944 -0.008929 8 H 0.363415 0.566947 -0.045546 -0.000242 -0.000045 0.000006 9 C 0.511394 -0.045546 4.925766 0.363413 -0.008922 0.000945 10 H -0.045549 -0.000242 0.363413 0.566931 0.000008 -0.000045 11 H 0.000944 -0.000045 -0.008922 0.000008 0.610164 -0.000003 12 H -0.008929 0.000006 0.000945 -0.000045 -0.000003 0.610152 13 C -0.008676 0.000176 -0.016321 -0.002072 -0.053194 0.005215 14 H 0.000464 -0.000512 -0.005295 0.007919 -0.001208 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000545 -0.000109 16 C -0.016340 -0.002060 -0.008678 0.000178 0.005215 -0.053188 17 H -0.005283 0.007905 0.000463 -0.000510 -0.000165 -0.001215 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000540 19 O 0.232655 -0.034867 -0.040892 0.002095 -0.000014 0.000695 20 O -0.040895 0.002096 0.232667 -0.034864 0.000694 -0.000014 21 C -0.062508 0.005512 -0.062513 0.005512 -0.000074 -0.000074 22 H 0.005082 -0.000316 0.005086 -0.000316 0.000003 0.000003 23 H 0.005054 0.000720 0.005052 0.000720 0.000000 0.000000 13 14 15 16 17 18 1 C -0.030124 0.000900 0.001824 -0.024796 0.003492 -0.005812 2 C -0.035085 0.001626 0.002209 0.371222 -0.037699 -0.034294 3 C 0.371252 -0.037720 -0.034284 -0.035099 0.001632 0.002202 4 C -0.024796 0.003487 -0.005800 -0.030111 0.000898 0.001830 5 H -0.000116 0.000016 -0.000002 0.005621 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008676 0.000464 0.000388 -0.016340 -0.005283 0.002106 8 H 0.000176 -0.000512 0.000014 -0.002060 0.007905 -0.000275 9 C -0.016321 -0.005295 0.002106 -0.008678 0.000463 0.000388 10 H -0.002072 0.007919 -0.000275 0.000178 -0.000510 0.000014 11 H -0.053194 -0.001208 -0.000545 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053188 -0.001215 -0.000540 13 C 5.075089 0.356901 0.368638 0.329148 -0.028746 -0.035157 14 H 0.356901 0.625276 -0.043455 -0.028742 -0.011487 0.004714 15 H 0.368638 -0.043455 0.601480 -0.035153 0.004709 -0.010679 16 C 0.329148 -0.028742 -0.035153 5.075086 0.356920 0.368641 17 H -0.028746 -0.011487 0.004709 0.356920 0.625222 -0.043445 18 H -0.035157 0.004714 -0.010679 0.368641 -0.043445 0.601472 19 O 0.000171 -0.000004 -0.000001 0.000368 0.000142 -0.000024 20 O 0.000366 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 23 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 19 20 21 22 23 1 C 0.001624 0.002498 0.002094 -0.000027 0.000173 2 C -0.020453 -0.000065 0.001062 0.000224 -0.000104 3 C -0.000062 -0.020436 0.001061 0.000223 -0.000104 4 C 0.002491 0.001626 0.002092 -0.000027 0.000173 5 H 0.000455 -0.000013 0.000109 0.000088 0.000002 6 H -0.000013 0.000454 0.000109 0.000088 0.000002 7 C 0.232655 -0.040895 -0.062508 0.005082 0.005054 8 H -0.034867 0.002096 0.005512 -0.000316 0.000720 9 C -0.040892 0.232667 -0.062513 0.005086 0.005052 10 H 0.002095 -0.034864 0.005512 -0.000316 0.000720 11 H -0.000014 0.000694 -0.000074 0.000003 0.000000 12 H 0.000695 -0.000014 -0.000074 0.000003 0.000000 13 C 0.000171 0.000366 0.000003 -0.000003 0.000003 14 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000368 0.000172 0.000003 -0.000003 0.000003 17 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198895 -0.046004 0.265654 -0.034093 -0.050455 20 O -0.046004 8.198804 0.265681 -0.034092 -0.050464 21 C 0.265654 0.265681 4.653378 0.370045 0.344933 22 H -0.034093 -0.034092 0.370045 0.603126 -0.067661 23 H -0.050455 -0.050464 0.344933 -0.067661 0.685924 Mulliken charges: 1 1 C -0.101619 2 C -0.147911 3 C -0.147903 4 C -0.101593 5 H 0.123294 6 H 0.123293 7 C 0.078410 8 H 0.160069 9 C 0.078429 10 H 0.160079 11 H 0.124716 12 H 0.124729 13 C -0.278296 14 H 0.127338 15 H 0.149020 16 C -0.278292 17 H 0.127350 18 H 0.149032 19 O -0.478363 20 O -0.478324 21 C 0.207941 22 H 0.152570 23 H 0.126029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021675 2 C -0.023182 3 C -0.023187 4 C 0.021701 7 C 0.238479 9 C 0.238508 13 C -0.001938 16 C -0.001909 19 O -0.478363 20 O -0.478324 21 C 0.486541 Electronic spatial extent (au): = 1485.1532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0003 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5588 YY= -66.3033 ZZ= -62.1438 XY= -0.0006 XZ= -2.8254 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4432 YY= -2.3013 ZZ= 1.8582 XY= -0.0006 XZ= -2.8254 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7661 YYY= 0.0020 ZZZ= -0.9064 XYY= 4.0791 XXY= 0.0018 XXZ= 0.4508 XZZ= -11.0209 YZZ= 0.0007 YYZ= -2.8066 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8767 YYYY= -453.5221 ZZZZ= -374.8313 XXXY= -0.0042 XXXZ= -18.8535 YYYX= 0.0026 YYYZ= 0.0007 ZZZX= -10.3945 ZZZY= 0.0063 XXYY= -281.2176 XXZZ= -255.2264 YYZZ= -134.5023 XXYZ= -0.0057 YYXZ= -1.1876 ZZXY= -0.0003 N-N= 6.491461743163D+02 E-N=-2.463399981784D+03 KE= 4.958692809010D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168160 29.026276 2 O -19.168145 29.026342 3 O -10.286024 15.888300 4 O -10.237381 15.880865 5 O -10.236773 15.892190 6 O -10.185784 15.881678 7 O -10.185614 15.887770 8 O -10.184997 15.891197 9 O -10.184982 15.885218 10 O -10.169177 15.876565 11 O -10.168687 15.886138 12 O -1.102114 2.290488 13 O -1.006414 2.783783 14 O -0.830583 1.393774 15 O -0.761107 1.732923 16 O -0.735992 1.473514 17 O -0.729958 1.511904 18 O -0.641463 1.871436 19 O -0.607860 1.697893 20 O -0.606736 1.504022 21 O -0.585295 1.405903 22 O -0.528814 1.344171 23 O -0.500665 1.235572 24 O -0.494692 0.988575 25 O -0.470844 1.372449 26 O -0.453100 1.129868 27 O -0.451441 1.557976 28 O -0.439876 1.455833 29 O -0.408474 1.373783 30 O -0.397517 1.222867 31 O -0.388486 1.335450 32 O -0.379540 1.737702 33 O -0.362675 1.576642 34 O -0.351208 2.031467 35 O -0.345832 1.372199 36 O -0.328524 2.080354 37 O -0.322523 1.474017 38 O -0.317248 1.376125 39 O -0.274654 1.485589 40 O -0.196481 1.364454 41 O -0.190503 1.731368 42 V -0.004619 1.485948 43 V 0.015436 1.609522 44 V 0.081000 0.915241 45 V 0.109307 1.687719 46 V 0.112675 1.183753 47 V 0.119642 0.934061 48 V 0.130580 1.027772 49 V 0.133837 1.168672 50 V 0.145651 1.769742 51 V 0.154507 1.476168 52 V 0.169647 1.340399 53 V 0.171658 1.165664 54 V 0.175188 1.481015 55 V 0.180021 1.674242 56 V 0.197237 1.279951 57 V 0.202996 1.210195 58 V 0.212495 2.247334 59 V 0.242897 1.377355 60 V 0.243188 1.426342 61 V 0.247895 1.298364 62 V 0.305769 1.659861 63 V 0.317428 1.461578 64 V 0.328683 1.784191 65 V 0.375842 2.420643 66 V 0.435523 1.974848 67 V 0.470778 1.836032 68 V 0.482678 1.849580 69 V 0.487316 1.723948 70 V 0.505730 1.943330 71 V 0.530406 2.090424 72 V 0.534084 2.107576 73 V 0.546819 2.682757 74 V 0.570174 2.010636 75 V 0.573648 2.105125 76 V 0.582501 1.893054 77 V 0.582921 2.333043 78 V 0.605969 2.037480 79 V 0.626445 1.941506 80 V 0.646686 2.544748 81 V 0.651717 2.585770 82 V 0.680283 2.396492 83 V 0.691783 2.207572 84 V 0.725478 2.419967 85 V 0.738150 2.502928 86 V 0.747140 2.102282 87 V 0.763058 2.595310 88 V 0.804861 2.689978 89 V 0.813046 2.493460 90 V 0.824731 2.636038 91 V 0.835677 2.550312 92 V 0.847801 2.543717 93 V 0.849115 2.717442 94 V 0.859091 2.467665 95 V 0.866604 2.758917 96 V 0.882277 2.477044 97 V 0.888053 2.763393 98 V 0.891083 2.716562 99 V 0.897244 2.421029 100 V 0.904015 2.640524 101 V 0.919505 2.645836 102 V 0.950539 2.581715 103 V 0.962277 2.723155 104 V 0.973364 2.502838 105 V 0.985616 2.701330 106 V 1.011375 2.627187 107 V 1.053430 2.444146 108 V 1.076075 2.863528 109 V 1.120467 2.670115 110 V 1.129652 2.448984 111 V 1.140316 2.491367 112 V 1.148082 2.912445 113 V 1.199617 2.731535 114 V 1.202986 2.410220 115 V 1.251511 2.443005 116 V 1.289967 2.613548 117 V 1.314358 3.089056 118 V 1.329305 2.513719 119 V 1.399933 2.550925 120 V 1.415036 2.593814 121 V 1.441408 2.613749 122 V 1.462981 2.614754 123 V 1.486735 2.665569 124 V 1.533146 2.751287 125 V 1.563791 2.815657 126 V 1.584173 2.784682 127 V 1.629015 2.826492 128 V 1.643994 2.794630 129 V 1.679915 2.875226 130 V 1.732406 2.883782 131 V 1.746852 2.873363 132 V 1.759811 3.108705 133 V 1.792131 3.008187 134 V 1.857995 3.081156 135 V 1.870917 3.167594 136 V 1.893786 3.375268 137 V 1.898645 3.266141 138 V 1.944175 3.272873 139 V 1.961284 3.454033 140 V 1.963133 3.439669 141 V 1.988870 3.731437 142 V 2.013126 3.677730 143 V 2.015455 3.676154 144 V 2.023250 3.500460 145 V 2.059211 3.569065 146 V 2.077809 3.498369 147 V 2.098823 3.469812 148 V 2.113573 3.535416 149 V 2.181295 3.674311 150 V 2.183789 3.631702 151 V 2.237822 3.551410 152 V 2.261887 3.625913 153 V 2.278152 3.580706 154 V 2.279603 3.533945 155 V 2.316271 3.724430 156 V 2.318612 3.591511 157 V 2.372387 3.754104 158 V 2.414587 3.847193 159 V 2.448600 3.809355 160 V 2.459887 3.794946 161 V 2.464077 3.874479 162 V 2.482334 3.840207 163 V 2.510883 4.035322 164 V 2.550457 3.953328 165 V 2.590782 4.382939 166 V 2.633659 4.414786 167 V 2.648732 4.252929 168 V 2.674130 4.230539 169 V 2.691908 4.389550 170 V 2.701496 4.314889 171 V 2.754731 4.306725 172 V 2.767647 4.287740 173 V 2.803443 4.638470 174 V 2.888660 4.501869 175 V 2.896713 4.660012 176 V 2.943393 4.756893 177 V 3.132749 4.935400 178 V 3.137585 4.878642 179 V 4.011940 10.924002 180 V 4.124287 10.774036 181 V 4.127732 10.127456 182 V 4.223135 10.317979 183 V 4.288339 10.231780 184 V 4.360760 10.435600 185 V 4.379904 10.329636 186 V 4.448625 10.394566 187 V 4.509005 10.502718 188 V 4.603258 10.567486 189 V 4.870947 11.529630 Total kinetic energy from orbitals= 4.958692809010D+02 1|1| IMPERIAL COLLEGE-CHWS-286|SP|RB3LYP|6-31G(d)|C9H12O2|WJB115|28-Ja n-2018|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine p op=full gfprint||Title Card Required||0,1|C,0,-2.84829719,0.72755417,0 .|C,0,-2.55916819,0.06664517,-1.179692|C,0,-2.55865219,2.79942717,-1.1 80137|C,0,-2.84794819,2.13898917,-0.000227|H,0,-3.29176319,0.18816817, 0.83315|H,0,-3.29107719,2.67885417,0.832793|C,0,-4.41748519,0.74133617 ,-2.356847|H,0,-4.11223019,0.08686317,-3.161782|C,0,-4.41754519,2.1247 3517,-2.356853|H,0,-4.11233419,2.77930917,-3.161718|H,0,-2.69729519,3. 87839217,-1.228886|H,0,-2.69821719,-1.01227883,-1.228146|C,0,-1.579040 19,2.21152917,-2.174538|H,0,-1.77935719,2.60403817,-3.180583|H,0,-0.57 392319,2.57275817,-1.916765|C,0,-1.57892919,0.65386917,-2.173881|H,0,- 1.77839819,0.26050217,-3.179752|H,0,-0.57397019,0.29300817,-1.914974|O ,0,-5.45896319,0.28890117,-1.55019|O,0,-5.45893019,2.57703317,-1.55005 8|C,0,-6.24909819,1.43301017,-1.259143|H,0,-6.51687519,1.43291817,-0.1 98861|H,0,-7.15655619,1.43310617,-1.888819||Version=EM64W-G09RevD.01|S tate=1-A|HF=-500.4905865|RMSD=4.168e-009|Dipole=0.0502576,0.0001119,-0 .4263522|Quadrupole=0.3294801,-1.7109974,1.3815173,-0.0004322,-2.10061 91,-0.0002053|PG=C01 [X(C9H12O2)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 18:57:57 2018.