Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3136. 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 22-Mar-2018 ****************************************** %chk=C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Exercise 2\Endo Product\End o Product\SPE Endo Oxone SM.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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 0.88258 -0.73093 1.56018 C 1.5579 -1.42096 0.62932 C 1.5579 1.42096 0.62932 C 0.88258 0.73093 1.56018 H 0.3097 -1.22535 2.34151 H 0.30969 1.22536 2.3415 C -1.18833 -0.67273 -1.40316 H -0.73324 -1.44962 -1.97634 C -1.18833 0.67273 -1.40316 H -0.73324 1.44961 -1.97634 H 1.56168 2.50962 0.61226 H 1.56168 -2.50962 0.61227 C 2.35978 0.77153 -0.45893 H 1.98622 1.1369 -1.43819 H 3.40717 1.13458 -0.38576 C 2.35978 -0.77153 -0.45893 H 1.98621 -1.1369 -1.43818 H 3.40717 -1.13458 -0.38577 O -2.0021 -1.16687 -0.37202 O -2.0021 1.16687 -0.37202 C -2.50695 0. 0.34255 H -3.60155 0. 0.27344 H -2.07529 0. 1.35258 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882581 -0.730928 1.560180 2 6 0 1.557896 -1.420959 0.629320 3 6 0 1.557897 1.420959 0.629316 4 6 0 0.882580 0.730931 1.560177 5 1 0 0.309696 -1.225353 2.341507 6 1 0 0.309694 1.225358 2.341503 7 6 0 -1.188329 -0.672733 -1.403160 8 1 0 -0.733238 -1.449616 -1.976336 9 6 0 -1.188329 0.672731 -1.403161 10 1 0 -0.733237 1.449613 -1.976337 11 1 0 1.561681 2.509623 0.612262 12 1 0 1.561681 -2.509622 0.612269 13 6 0 2.359783 0.771525 -0.458929 14 1 0 1.986218 1.136895 -1.438185 15 1 0 3.407172 1.134576 -0.385762 16 6 0 2.359781 -0.771527 -0.458929 17 1 0 1.986210 -1.136896 -1.438184 18 1 0 3.407168 -1.134581 -0.385767 19 8 0 -2.002103 -1.166867 -0.372018 20 8 0 -2.002102 1.166867 -0.372019 21 6 0 -2.506950 0.000001 0.342550 22 1 0 -3.601545 0.000001 0.273436 23 1 0 -2.075290 0.000001 1.352575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439913 2.841918 0.000000 4 C 1.461859 2.439913 1.341154 0.000000 5 H 1.087716 2.127874 3.390069 2.183053 0.000000 6 H 2.183053 3.390070 2.127876 1.087716 2.450711 7 C 3.615721 3.497509 4.007027 3.878183 4.070872 8 H 3.954027 3.469807 4.503212 4.457867 4.447671 9 C 3.878185 4.007027 3.497508 3.615719 4.457504 10 H 4.457867 4.503212 3.469805 3.954023 5.185261 11 H 3.443965 3.930621 1.088804 2.126844 4.302069 12 H 2.126844 1.088803 3.930620 3.443965 2.491401 13 C 2.918269 2.575712 1.499688 2.502112 4.004100 14 H 3.700942 3.316723 2.130425 3.220714 4.762039 15 H 3.693285 3.313755 2.128900 3.212969 4.754116 16 C 2.502113 1.499689 2.575712 2.918269 3.500178 17 H 3.220713 2.130427 3.316720 3.700938 4.135769 18 H 3.212971 2.128901 3.313756 3.693288 4.128026 19 O 3.499262 3.706863 4.513659 3.956818 3.565256 20 O 3.956819 4.513658 3.706862 3.499259 4.293058 21 C 3.675024 4.315592 4.315592 3.675022 3.664808 22 H 4.722007 5.363358 5.363358 4.722006 4.590884 23 H 3.053909 3.967652 3.967653 3.053908 2.857908 6 7 8 9 10 6 H 0.000000 7 C 4.457502 0.000000 8 H 5.185261 1.067326 0.000000 9 C 4.070869 1.345464 2.244993 0.000000 10 H 4.447667 2.244993 2.899229 1.067326 0.000000 11 H 2.491402 4.663890 5.257667 3.872810 3.618165 12 H 4.302069 3.872812 3.618168 4.663891 5.257668 13 C 3.500178 3.945447 4.099118 3.672932 3.511282 14 H 4.135771 3.654275 3.791449 3.208492 2.789773 15 H 4.128024 5.041834 5.133319 4.729380 4.446590 16 C 4.004101 3.672930 3.511281 3.945445 4.099116 17 H 4.762036 3.208484 2.789767 3.654268 3.791442 18 H 4.754120 4.729375 4.446585 5.041831 5.133315 19 O 4.293057 1.403442 2.064897 2.260443 3.321118 20 O 3.565252 2.260444 3.321119 1.403442 2.064897 21 C 3.664805 2.288850 3.259552 2.288850 3.259551 22 H 4.590881 3.014491 3.923015 3.014491 3.923015 23 H 2.857906 2.972095 3.870935 2.972095 3.870935 11 12 13 14 15 11 H 0.000000 12 H 5.019245 0.000000 13 C 2.192123 3.542648 0.000000 14 H 2.503786 4.204959 1.109950 0.000000 15 H 2.508514 4.205007 1.110938 1.768250 0.000000 16 C 3.542649 2.192123 1.543052 2.177284 2.176146 17 H 4.204956 2.503789 2.177285 2.273791 2.878595 18 H 4.205010 2.508513 2.176145 2.878591 2.269157 19 O 5.214014 3.933493 4.773989 4.727656 5.878527 20 O 3.933491 5.214014 4.380627 4.128475 5.409388 21 C 4.787975 4.787976 4.992265 4.965088 6.065850 22 H 5.750818 5.750819 6.055497 5.953593 7.130492 23 H 4.480382 4.480382 4.852491 5.057343 5.862292 16 17 18 19 20 16 C 0.000000 17 H 1.109951 0.000000 18 H 1.110937 1.768250 0.000000 19 O 4.380625 4.128468 5.409385 0.000000 20 O 4.773987 4.727649 5.878525 2.333734 0.000000 21 C 4.992263 4.965082 6.065848 1.458444 1.458443 22 H 6.055495 5.953586 7.130490 2.082404 2.082404 23 H 4.852490 5.057337 5.862291 2.083545 2.083544 21 22 23 21 C 0.000000 22 H 1.096775 0.000000 23 H 1.098399 1.869223 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 -1.107206 0.730929 1.382704 2 6 0 -1.602463 1.420959 0.344787 3 6 0 -1.602463 -1.420959 0.344784 4 6 0 -1.107204 -0.730930 1.382702 5 1 0 -0.685555 1.225354 2.254988 6 1 0 -0.685552 -1.225357 2.254986 7 6 0 1.466887 0.672732 -1.155819 8 1 0 1.123318 1.449615 -1.802038 9 6 0 1.466887 -0.672732 -1.155819 10 1 0 1.123317 -1.449614 -1.802038 11 1 0 -1.603091 -2.509623 0.327328 12 1 0 -1.603092 2.509622 0.327331 13 6 0 -2.193642 -0.771526 -0.870866 14 1 0 -1.648641 -1.136896 -1.766113 15 1 0 -3.236927 -1.134577 -0.988906 16 6 0 -2.193640 0.771526 -0.870867 17 1 0 -1.648633 1.136895 -1.766112 18 1 0 -3.236922 1.134580 -0.988911 19 8 0 2.080115 1.166867 0.005832 20 8 0 2.080115 -1.166867 0.005832 21 6 0 2.446967 -0.000001 0.800123 22 1 0 3.535940 0.000000 0.930711 23 1 0 1.839253 0.000000 1.715090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388554 0.7713130 0.7488589 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.092315405733 1.381255337210 2.612931684105 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.028215434264 2.685223761805 0.651552444060 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.028215976081 -2.685222950317 0.651547948338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.092312547074 -1.381257817687 2.612928139266 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.295510449480 2.315584179283 4.261309142615 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -1.295505408653 -2.315588441571 4.261305223672 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 2.772015004668 1.271279745107 -2.184181305963 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 2.122763622622 2.739375113039 -3.405358933915 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 2.772015321609 -1.271278736550 -2.184181611201 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.122762051336 -2.739373693482 -3.405357788352 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.029402160077 -4.742499781188 0.618559350561 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.029404463175 4.742498662674 0.618566565220 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -4.145382565978 -1.457971940862 -1.645698904325 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -3.115479864346 -2.148422221934 -3.337469920255 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -6.116905721691 -2.144039019348 -1.868760567339 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -4.145378819582 1.457973747939 -1.645699999970 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -3.115465296447 2.148420051488 -3.337467944317 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -6.116896530647 2.144046263167 -1.868771107464 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.930848290664 2.205059007226 0.011020478994 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.930846730243 -2.205059119778 0.011020971777 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.624097326721 -0.000001036159 1.512013845335 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 6.681957633721 -0.000000906335 1.758789641089 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 3.475684993864 0.000000031710 3.241051294445 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7281729049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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. SCF Done: E(RPM6) = -0.561796031475E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9985 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17687 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20492 0.20647 0.21213 0.21676 0.21719 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17687 -1.07175 -1.06692 -0.97583 -0.95399 1 1 C 1S 0.01107 0.34784 0.00273 -0.07699 0.40374 2 1PX 0.00285 -0.05162 0.00063 -0.00152 0.00713 3 1PY -0.00207 -0.04418 0.00192 0.01374 -0.07111 4 1PZ -0.00296 -0.10793 -0.00121 -0.00331 0.01379 5 2 C 1S 0.00802 0.36478 0.00432 -0.01897 0.07200 6 1PX 0.00263 0.00091 0.00138 -0.01302 0.09901 7 1PY -0.00304 -0.11731 0.00002 0.00814 -0.03220 8 1PZ 0.00024 0.00314 -0.00018 -0.03475 0.20450 9 3 C 1S 0.00802 0.36478 -0.00432 -0.01897 0.07198 10 1PX 0.00263 0.00091 -0.00138 -0.01302 0.09901 11 1PY 0.00304 0.11731 0.00002 -0.00814 0.03220 12 1PZ 0.00024 0.00314 0.00018 -0.03475 0.20450 13 4 C 1S 0.01107 0.34784 -0.00273 -0.07699 0.40373 14 1PX 0.00285 -0.05162 -0.00063 -0.00152 0.00713 15 1PY 0.00207 0.04418 0.00192 -0.01374 0.07112 16 1PZ -0.00296 -0.10793 0.00121 -0.00331 0.01379 17 5 H 1S 0.00528 0.10446 0.00169 -0.03547 0.17667 18 6 H 1S 0.00528 0.10446 -0.00169 -0.03547 0.17666 19 7 C 1S 0.30206 0.00782 0.15623 0.46106 0.07845 20 1PX 0.08434 -0.01143 0.06789 -0.02865 -0.00489 21 1PY -0.07656 -0.00205 0.11882 -0.12813 -0.02538 22 1PZ 0.16129 -0.00600 0.12901 -0.06012 -0.00943 23 8 H 1S 0.06510 0.00895 0.06387 0.19029 0.02879 24 9 C 1S 0.30206 0.00782 -0.15622 0.46106 0.07845 25 1PX 0.08434 -0.01143 -0.06789 -0.02865 -0.00489 26 1PY 0.07656 0.00205 0.11882 0.12813 0.02538 27 1PZ 0.16129 -0.00600 -0.12901 -0.06012 -0.00943 28 10 H 1S 0.06510 0.00895 -0.06387 0.19029 0.02879 29 11 H 1S 0.00271 0.11666 -0.00226 -0.00414 0.01541 30 12 H 1S 0.00271 0.11666 0.00226 -0.00414 0.01542 31 13 C 1S 0.00658 0.37396 -0.00219 0.05265 -0.38714 32 1PX 0.00215 0.03555 -0.00087 -0.00077 0.03483 33 1PY 0.00092 0.05369 0.00134 0.00912 -0.07166 34 1PZ 0.00112 0.07242 -0.00032 -0.01510 0.07080 35 14 H 1S 0.00405 0.14406 -0.00196 0.03237 -0.18353 36 15 H 1S 0.00199 0.14329 -0.00080 0.02348 -0.18360 37 16 C 1S 0.00658 0.37396 0.00219 0.05265 -0.38713 38 1PX 0.00215 0.03555 0.00087 -0.00077 0.03484 39 1PY -0.00092 -0.05369 0.00134 -0.00912 0.07167 40 1PZ 0.00112 0.07242 0.00032 -0.01510 0.07081 41 17 H 1S 0.00405 0.14406 0.00196 0.03237 -0.18353 42 18 H 1S 0.00199 0.14329 0.00080 0.02348 -0.18360 43 19 O 1S 0.47986 -0.01982 0.62720 -0.14665 -0.03504 44 1PX -0.03648 -0.00367 -0.03447 -0.11761 -0.02283 45 1PY -0.21683 0.00590 -0.09023 0.05707 0.00858 46 1PZ -0.06005 -0.00034 -0.05830 -0.23559 -0.03782 47 20 O 1S 0.47986 -0.01982 -0.62720 -0.14665 -0.03504 48 1PX -0.03648 -0.00367 0.03447 -0.11761 -0.02283 49 1PY 0.21683 -0.00590 -0.09023 -0.05707 -0.00858 50 1PZ -0.06005 -0.00034 0.05830 -0.23559 -0.03782 51 21 C 1S 0.32723 -0.00994 0.00000 -0.41512 -0.06455 52 1PX -0.08504 -0.00156 0.00000 -0.01495 -0.00864 53 1PY 0.00000 0.00000 0.24489 0.00000 0.00000 54 1PZ -0.17702 0.00854 0.00000 -0.02360 0.00413 55 22 H 1S 0.09974 -0.00447 0.00000 -0.19052 -0.03226 56 23 H 1S 0.10179 0.00388 0.00000 -0.18798 -0.01637 6 7 8 9 10 O O O O O Eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 1 1 C 1S -0.26341 -0.00832 -0.05093 0.28164 -0.21204 2 1PX 0.04705 0.00921 0.00237 0.00128 -0.10243 3 1PY -0.17956 -0.00211 -0.03244 0.17859 0.24012 4 1PZ 0.09840 0.00663 0.00086 0.00147 -0.21329 5 2 C 1S -0.46847 -0.01452 -0.01574 0.03388 0.36167 6 1PX -0.01117 0.00110 -0.01769 0.13709 -0.00827 7 1PY 0.00240 0.00154 0.00274 -0.01447 0.14443 8 1PZ -0.02430 -0.00541 -0.04768 0.28345 -0.01766 9 3 C 1S 0.46847 -0.01452 0.01574 -0.03388 0.36167 10 1PX 0.01117 0.00110 0.01769 -0.13709 -0.00827 11 1PY 0.00240 -0.00154 0.00274 -0.01447 -0.14443 12 1PZ 0.02431 -0.00541 0.04768 -0.28345 -0.01766 13 4 C 1S 0.26343 -0.00832 0.05093 -0.28164 -0.21204 14 1PX -0.04705 0.00921 -0.00237 -0.00128 -0.10243 15 1PY -0.17956 0.00211 -0.03244 0.17859 -0.24012 16 1PZ -0.09840 0.00663 -0.00086 -0.00147 -0.21329 17 5 H 1S -0.11284 0.00234 -0.03061 0.17394 -0.15868 18 6 H 1S 0.11285 0.00234 0.03061 -0.17394 -0.15868 19 7 C 1S -0.00632 0.20704 0.35289 0.05650 0.00128 20 1PX 0.00431 -0.07662 -0.00536 0.00108 0.00114 21 1PY -0.00503 -0.21836 0.25879 0.04130 -0.00595 22 1PZ 0.00187 -0.14115 -0.01340 0.00083 -0.00268 23 8 H 1S -0.00840 0.07407 0.27248 0.03988 -0.00101 24 9 C 1S 0.00633 0.20704 -0.35289 -0.05650 0.00128 25 1PX -0.00431 -0.07662 0.00536 -0.00108 0.00114 26 1PY -0.00503 0.21836 0.25879 0.04130 0.00595 27 1PZ -0.00187 -0.14115 0.01340 -0.00083 -0.00268 28 10 H 1S 0.00840 0.07407 -0.27248 -0.03988 -0.00101 29 11 H 1S 0.21452 -0.00578 0.00432 -0.00300 0.25140 30 12 H 1S -0.21452 -0.00578 -0.00432 0.00300 0.25140 31 13 C 1S 0.23704 0.00258 -0.05156 0.35241 -0.14035 32 1PX 0.03677 0.00137 -0.00056 -0.01570 0.08396 33 1PY -0.14267 0.00207 0.02807 -0.19319 -0.16556 34 1PZ 0.07512 -0.00811 0.00959 -0.03254 0.17358 35 14 H 1S 0.10923 0.00711 -0.03650 0.20336 -0.08990 36 15 H 1S 0.10845 0.00061 -0.02825 0.20240 -0.08879 37 16 C 1S -0.23706 0.00259 0.05156 -0.35241 -0.14035 38 1PX -0.03677 0.00137 0.00056 0.01570 0.08396 39 1PY -0.14267 -0.00207 0.02807 -0.19319 0.16556 40 1PZ -0.07511 -0.00811 -0.00959 0.03254 0.17358 41 17 H 1S -0.10924 0.00711 0.03650 -0.20336 -0.08990 42 18 H 1S -0.10846 0.00061 0.02825 -0.20240 -0.08879 43 19 O 1S 0.00948 -0.36201 -0.13712 -0.02249 -0.00644 44 1PX 0.00394 0.06761 -0.17781 -0.03197 0.00943 45 1PY -0.00208 -0.17294 0.06397 0.01069 -0.00889 46 1PZ 0.00322 0.14491 -0.35125 -0.05926 0.00353 47 20 O 1S -0.00948 -0.36201 0.13712 0.02249 -0.00644 48 1PX -0.00394 0.06761 0.17781 0.03197 0.00943 49 1PY -0.00208 0.17294 0.06397 0.01069 0.00889 50 1PZ -0.00322 0.14492 0.35125 0.05926 0.00353 51 21 C 1S 0.00000 0.48699 0.00000 0.00000 0.01463 52 1PX 0.00000 0.05383 0.00000 0.00000 0.01522 53 1PY 0.00580 0.00000 -0.29338 -0.04964 0.00000 54 1PZ 0.00000 0.11572 0.00000 0.00000 -0.00990 55 22 H 1S 0.00000 0.25439 0.00000 0.00000 0.01472 56 23 H 1S 0.00000 0.25276 0.00000 0.00000 -0.01193 11 12 13 14 15 O O O O O Eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 1 1 C 1S 0.00033 -0.01948 0.03674 0.23652 0.00578 2 1PX 0.02441 -0.12734 0.06319 0.08368 0.03682 3 1PY 0.02283 -0.15532 0.11171 0.11175 0.00229 4 1PZ 0.02816 -0.22334 0.18927 0.17415 -0.01588 5 2 C 1S 0.00339 -0.02456 0.01277 -0.23949 -0.00133 6 1PX 0.01350 -0.01756 -0.00866 0.03799 0.06603 7 1PY 0.04076 -0.27824 0.20979 -0.20335 0.00517 8 1PZ -0.00476 -0.00322 0.02784 0.08102 -0.02277 9 3 C 1S 0.00339 -0.02456 0.01277 0.23950 -0.00133 10 1PX 0.01350 -0.01756 -0.00866 -0.03799 0.06603 11 1PY -0.04076 0.27824 -0.20979 -0.20335 -0.00517 12 1PZ -0.00476 -0.00322 0.02784 -0.08102 -0.02277 13 4 C 1S 0.00033 -0.01948 0.03674 -0.23652 0.00578 14 1PX 0.02441 -0.12734 0.06319 -0.08368 0.03682 15 1PY -0.02283 0.15532 -0.11171 0.11175 -0.00229 16 1PZ 0.02816 -0.22334 0.18927 -0.17415 -0.01587 17 5 H 1S 0.02892 -0.20591 0.16170 0.27062 0.00270 18 6 H 1S 0.02892 -0.20591 0.16170 -0.27062 0.00270 19 7 C 1S 0.09837 0.01494 -0.00168 0.01379 0.00786 20 1PX -0.12845 0.09209 0.15811 -0.01326 -0.15685 21 1PY 0.28957 0.01421 -0.02540 0.00953 -0.20706 22 1PZ -0.23227 -0.09849 -0.07948 -0.02195 -0.25181 23 8 H 1S 0.30055 0.03203 -0.01383 0.02575 0.04019 24 9 C 1S 0.09837 0.01494 -0.00168 -0.01379 0.00787 25 1PX -0.12845 0.09209 0.15811 0.01326 -0.15685 26 1PY -0.28957 -0.01421 0.02540 0.00953 0.20706 27 1PZ -0.23227 -0.09849 -0.07948 0.02195 -0.25181 28 10 H 1S 0.30056 0.03203 -0.01383 -0.02575 0.04019 29 11 H 1S 0.02834 -0.19264 0.14241 0.26278 0.00298 30 12 H 1S 0.02834 -0.19264 0.14241 -0.26278 0.00298 31 13 C 1S -0.00690 -0.00574 0.00698 -0.18561 -0.00406 32 1PX 0.01823 0.06014 -0.08848 0.08891 0.17234 33 1PY -0.02257 0.12488 -0.09067 0.06267 -0.00373 34 1PZ -0.03372 0.16196 -0.12021 0.18733 -0.09592 35 14 H 1S 0.03157 -0.09932 0.05904 -0.17670 0.11430 36 15 H 1S -0.00681 -0.08052 0.08790 -0.17214 -0.10586 37 16 C 1S -0.00690 -0.00574 0.00698 0.18561 -0.00406 38 1PX 0.01823 0.06014 -0.08848 -0.08890 0.17234 39 1PY 0.02257 -0.12488 0.09067 0.06267 0.00373 40 1PZ -0.03372 0.16196 -0.12021 -0.18733 -0.09592 41 17 H 1S 0.03157 -0.09932 0.05904 0.17670 0.11429 42 18 H 1S -0.00681 -0.08052 0.08790 0.17213 -0.10586 43 19 O 1S 0.18728 0.02837 -0.00171 -0.00644 0.15839 44 1PX 0.01270 0.22769 0.29199 0.00879 0.17737 45 1PY 0.32948 0.03223 -0.01853 -0.00871 0.01209 46 1PZ 0.04254 -0.08448 -0.13626 0.02787 0.37363 47 20 O 1S 0.18728 0.02837 -0.00171 0.00644 0.15839 48 1PX 0.01270 0.22769 0.29199 -0.00879 0.17737 49 1PY -0.32948 -0.03223 0.01853 -0.00871 -0.01209 50 1PZ 0.04254 -0.08448 -0.13626 -0.02787 0.37363 51 21 C 1S 0.11940 0.01096 -0.01615 0.00000 -0.14556 52 1PX 0.13099 0.34066 0.41446 0.00000 -0.14142 53 1PY 0.00000 0.00000 0.00000 0.02919 0.00000 54 1PZ 0.29713 -0.13404 -0.22216 0.00000 -0.28760 55 22 H 1S 0.17515 0.21537 0.24233 0.00000 -0.20437 56 23 H 1S 0.18111 -0.19499 -0.27115 0.00000 -0.19257 16 17 18 19 20 O O O O O Eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 1 1 C 1S -0.01840 -0.00012 -0.00630 -0.03078 0.00776 2 1PX -0.00072 0.10609 -0.09173 0.14004 -0.01620 3 1PY -0.00812 -0.00361 0.34448 0.02469 -0.02514 4 1PZ -0.01239 -0.05346 -0.19310 0.28757 -0.01122 5 2 C 1S 0.01438 0.00030 -0.02388 -0.07355 -0.00369 6 1PX 0.00793 0.16314 0.17778 -0.00780 -0.00480 7 1PY 0.02152 -0.00286 -0.03143 0.46261 0.00149 8 1PZ -0.00737 -0.08025 0.37035 -0.02801 0.01027 9 3 C 1S -0.01438 0.00030 -0.02388 0.07355 -0.00369 10 1PX -0.00792 0.16314 0.17778 0.00780 -0.00480 11 1PY 0.02152 0.00286 0.03143 0.46261 -0.00149 12 1PZ 0.00737 -0.08025 0.37035 0.02801 0.01027 13 4 C 1S 0.01840 -0.00012 -0.00630 0.03078 0.00776 14 1PX 0.00073 0.10609 -0.09173 -0.14004 -0.01620 15 1PY -0.00812 0.00361 -0.34448 0.02469 0.02514 16 1PZ 0.01239 -0.05346 -0.19310 -0.28756 -0.01122 17 5 H 1S -0.01849 -0.00233 -0.03219 0.20002 -0.01759 18 6 H 1S 0.01849 -0.00233 -0.03219 -0.20002 -0.01759 19 7 C 1S 0.18961 -0.02340 0.00010 -0.00474 -0.04134 20 1PX -0.15747 0.05985 -0.00690 -0.00043 -0.05139 21 1PY 0.13194 0.08376 0.00655 -0.00170 0.42558 22 1PZ -0.28921 0.12136 0.00611 0.00220 -0.08111 23 8 H 1S 0.33102 -0.02639 0.00225 -0.00295 0.26193 24 9 C 1S -0.18961 -0.02339 0.00010 0.00474 -0.04134 25 1PX 0.15747 0.05984 -0.00690 0.00043 -0.05139 26 1PY 0.13194 -0.08377 -0.00655 -0.00170 -0.42558 27 1PZ 0.28921 0.12134 0.00611 -0.00220 -0.08111 28 10 H 1S -0.33102 -0.02637 0.00225 0.00295 0.26193 29 11 H 1S -0.02323 -0.00099 -0.04386 -0.30648 -0.00014 30 12 H 1S 0.02323 -0.00099 -0.04386 0.30648 -0.00014 31 13 C 1S 0.02128 0.00047 0.00181 0.04454 -0.01082 32 1PX -0.02058 0.43574 -0.12114 0.07664 -0.02894 33 1PY -0.00823 0.00061 0.28917 0.01141 -0.03217 34 1PZ -0.00436 -0.20977 -0.24755 0.16894 -0.01161 35 14 H 1S 0.00147 0.26635 0.03449 -0.05412 0.00384 36 15 H 1S 0.02554 -0.26890 0.03460 -0.04734 0.02345 37 16 C 1S -0.02128 0.00047 0.00181 -0.04454 -0.01082 38 1PX 0.02061 0.43574 -0.12114 -0.07664 -0.02894 39 1PY -0.00823 -0.00061 -0.28917 0.01140 0.03217 40 1PZ 0.00434 -0.20977 -0.24755 -0.16894 -0.01161 41 17 H 1S -0.00145 0.26635 0.03449 0.05411 0.00384 42 18 H 1S -0.02556 -0.26890 0.03460 0.04734 0.02345 43 19 O 1S -0.08016 -0.07743 -0.00283 0.00356 -0.13944 44 1PX 0.15084 -0.04731 -0.01268 -0.00660 -0.00987 45 1PY -0.12115 -0.03910 -0.00166 0.01070 -0.33767 46 1PZ 0.33405 -0.16355 0.00133 0.00075 -0.00276 47 20 O 1S 0.08016 -0.07743 -0.00283 -0.00356 -0.13944 48 1PX -0.15084 -0.04730 -0.01268 0.00660 -0.00987 49 1PY -0.12115 0.03910 0.00166 0.01070 0.33768 50 1PZ -0.33405 -0.16353 0.00133 -0.00075 -0.00276 51 21 C 1S 0.00000 0.05000 0.00638 0.00000 0.07234 52 1PX 0.00000 0.09658 -0.00007 0.00000 -0.16122 53 1PY 0.37239 -0.00001 0.00000 -0.00764 0.00000 54 1PZ 0.00000 0.05320 0.00425 0.00000 -0.37260 55 22 H 1S 0.00000 0.09976 0.00419 0.00000 -0.12190 56 23 H 1S 0.00000 0.02453 0.00018 0.00000 -0.13484 21 22 23 24 25 O O O O O Eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 1 1 C 1S 0.00056 -0.06451 0.00082 -0.00089 -0.00276 2 1PX -0.00130 0.10467 -0.01676 0.09296 -0.02727 3 1PY -0.00004 0.26018 -0.01343 -0.00095 -0.00171 4 1PZ -0.00597 0.21481 -0.02394 -0.05275 0.01302 5 2 C 1S 0.00075 0.01796 0.00292 0.00110 -0.00041 6 1PX 0.00607 -0.04483 0.00168 0.20523 -0.06960 7 1PY -0.00628 -0.03111 -0.00285 -0.00628 -0.00253 8 1PZ 0.00013 -0.09661 0.01329 -0.09555 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1PZ 0.00000 -0.32498 0.00000 -0.30814 0.00858 55 22 H 1S 0.00000 0.57363 0.00000 -0.46985 0.00939 56 23 H 1S 0.00000 0.48742 0.00000 0.56174 -0.00234 46 47 48 49 50 V V V V V Eigenvalues -- 0.20492 0.20647 0.21213 0.21676 0.21719 1 1 C 1S -0.00701 -0.01714 -0.09240 -0.20235 0.02462 2 1PX -0.00385 0.00106 0.19025 -0.00773 0.02954 3 1PY 0.00396 -0.00838 -0.06452 -0.10578 0.00460 4 1PZ 0.00030 -0.00411 0.39823 -0.01701 -0.02112 5 2 C 1S 0.00567 0.00127 0.35354 -0.06597 -0.02072 6 1PX 0.00256 -0.01238 0.06417 0.02252 -0.06632 7 1PY -0.00221 -0.02696 -0.19021 -0.32802 0.00417 8 1PZ -0.00680 -0.00106 0.13439 0.05449 0.02222 9 3 C 1S -0.00567 0.00127 0.35354 -0.06597 0.02071 10 1PX -0.00256 -0.01238 0.06417 0.02251 0.06632 11 1PY -0.00221 0.02696 0.19021 0.32802 0.00422 12 1PZ 0.00680 -0.00107 0.13439 0.05449 -0.02221 13 4 C 1S 0.00701 -0.01714 -0.09240 -0.20236 -0.02465 14 1PX 0.00385 0.00106 0.19025 -0.00772 -0.02954 15 1PY 0.00396 0.00838 0.06452 0.10578 0.00462 16 1PZ -0.00030 -0.00411 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36 15 H 1S 0.01214 0.08492 0.02521 0.21724 -0.33178 37 16 C 1S -0.02626 -0.04328 -0.08306 -0.23147 0.03362 38 1PX -0.03556 0.05466 -0.04391 0.04904 0.42075 39 1PY -0.00144 -0.02274 -0.04879 -0.09919 0.00350 40 1PZ 0.02653 -0.01358 -0.09515 0.07966 -0.22203 41 17 H 1S 0.04844 -0.01712 0.02152 0.20253 -0.38781 42 18 H 1S -0.01213 0.08492 0.02521 0.21719 0.33181 43 19 O 1S -0.02837 -0.00150 -0.00043 0.00057 -0.00218 44 1PX 0.00173 -0.04251 -0.00061 0.00566 -0.00017 45 1PY 0.07057 0.05123 0.00022 -0.00535 0.00484 46 1PZ 0.00198 -0.07929 0.00201 0.00647 -0.00134 47 20 O 1S 0.02837 -0.00150 -0.00043 0.00057 0.00218 48 1PX -0.00173 -0.04251 -0.00061 0.00566 0.00017 49 1PY 0.07057 -0.05123 -0.00022 0.00535 0.00484 50 1PZ -0.00198 -0.07929 0.00201 0.00647 0.00134 51 21 C 1S 0.00000 0.07478 -0.00682 0.00509 0.00000 52 1PX 0.00000 -0.00696 0.00552 -0.00814 0.00000 53 1PY 0.05695 0.00000 0.00000 0.00000 0.00511 54 1PZ 0.00000 -0.03395 -0.00814 0.01832 0.00000 55 22 H 1S 0.00000 -0.03250 0.00029 0.00139 0.00000 56 23 H 1S 0.00000 -0.02321 0.01555 -0.02620 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 1 1 C 1S -0.36102 0.05939 -0.30031 -0.04393 0.07333 2 1PX 0.03279 0.03897 -0.03923 -0.06946 -0.19492 3 1PY -0.12303 0.07252 0.02781 0.18860 -0.15000 4 1PZ 0.06702 0.08105 -0.07692 -0.14883 -0.40590 5 2 C 1S 0.28432 -0.20168 -0.06716 -0.26154 -0.14505 6 1PX 0.07799 0.02348 0.07039 -0.05370 -0.03352 7 1PY -0.04694 -0.26596 -0.20637 -0.22399 0.29684 8 1PZ 0.17347 0.05114 0.14335 -0.10381 -0.07289 9 3 C 1S -0.28433 -0.20168 0.06715 0.26153 0.14494 10 1PX -0.07799 0.02348 -0.07039 0.05371 0.03343 11 1PY -0.04693 0.26597 -0.20636 -0.22398 0.29685 12 1PZ -0.17347 0.05115 -0.14335 0.10381 0.07271 13 4 C 1S 0.36102 0.05937 0.30031 0.04393 -0.07309 14 1PX -0.03279 0.03897 0.03924 0.06946 0.19494 15 1PY -0.12303 -0.07253 0.02781 0.18860 -0.15018 16 1PZ -0.06702 0.08105 0.07692 0.14883 0.40593 17 5 H 1S 0.27170 -0.14570 0.26921 0.07900 0.33587 18 6 H 1S -0.27170 -0.14569 -0.26922 -0.07899 -0.33612 19 7 C 1S 0.00366 -0.01307 -0.00477 0.00413 -0.00010 20 1PX -0.00198 0.00097 0.00091 -0.00092 -0.00014 21 1PY 0.00984 -0.01318 -0.00844 0.00829 0.00044 22 1PZ -0.00752 0.00584 0.00651 -0.00747 -0.00025 23 8 H 1S -0.01575 0.02488 0.01582 -0.01640 -0.00040 24 9 C 1S -0.00366 -0.01307 0.00477 -0.00413 0.00011 25 1PX 0.00198 0.00097 -0.00091 0.00092 0.00014 26 1PY 0.00984 0.01318 -0.00844 0.00829 0.00043 27 1PZ 0.00752 0.00584 -0.00651 0.00747 0.00025 28 10 H 1S 0.01575 0.02488 -0.01582 0.01640 0.00039 29 11 H 1S 0.17263 0.37645 -0.22328 -0.34963 0.14321 30 12 H 1S -0.17262 0.37644 0.22329 0.34963 -0.14314 31 13 C 1S 0.22100 0.24297 -0.24925 0.25923 -0.07285 32 1PX -0.07127 -0.05599 0.07145 -0.07809 -0.04810 33 1PY -0.00264 -0.16073 0.11666 0.03977 -0.04709 34 1PZ -0.04750 -0.10226 0.11127 -0.12974 -0.10174 35 14 H 1S -0.15056 -0.22549 0.22538 -0.19281 -0.01091 36 15 H 1S -0.21644 -0.23499 0.24948 -0.21333 -0.00909 37 16 C 1S -0.22100 0.24297 0.24926 -0.25922 0.07270 38 1PX 0.07127 -0.05599 -0.07145 0.07809 0.04812 39 1PY -0.00263 0.16072 0.11666 0.03978 -0.04718 40 1PZ 0.04750 -0.10225 -0.11127 0.12974 0.10177 41 17 H 1S 0.15056 -0.22549 -0.22538 0.19281 0.01103 42 18 H 1S 0.21644 -0.23499 -0.24949 0.21333 0.00921 43 19 O 1S 0.00064 0.00009 -0.00037 0.00053 0.00006 44 1PX 0.00023 -0.00188 0.00054 0.00036 0.00029 45 1PY -0.00159 0.00132 0.00046 -0.00130 -0.00031 46 1PZ 0.00052 -0.00305 -0.00119 0.00056 -0.00008 47 20 O 1S -0.00064 0.00009 0.00037 -0.00053 -0.00006 48 1PX -0.00023 -0.00188 -0.00054 -0.00036 -0.00029 49 1PY -0.00159 -0.00132 0.00046 -0.00130 -0.00031 50 1PZ -0.00052 -0.00305 0.00119 -0.00056 0.00008 51 21 C 1S 0.00000 -0.00228 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00287 0.00000 0.00000 0.00000 53 1PY -0.00233 0.00000 0.00044 -0.00178 -0.00082 54 1PZ 0.00000 -0.00618 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.01002 0.00000 0.00000 0.00001 56 V 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C 4.254878 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866642 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861626 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.254877 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866642 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861626 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.396647 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.396647 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.797009 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.869915 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867523 Mulliken charges: 1 1 C -0.163047 2 C -0.127559 3 C -0.127559 4 C -0.163047 5 H 0.140021 6 H 0.140021 7 C -0.021482 8 H 0.185151 9 C -0.021482 10 H 0.185151 11 H 0.133931 12 H 0.133931 13 C -0.254878 14 H 0.133358 15 H 0.138374 16 C -0.254877 17 H 0.133358 18 H 0.138374 19 O -0.396647 20 O -0.396647 21 C 0.202991 22 H 0.130085 23 H 0.132477 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023026 2 C 0.006372 3 C 0.006372 4 C -0.023026 7 C 0.163670 9 C 0.163669 13 C 0.016854 16 C 0.016854 19 O -0.396647 20 O -0.396647 21 C 0.465553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7093 Y= 0.0000 Z= -0.9652 Tot= 1.1978 N-N= 3.607281729049D+02 E-N=-6.454694404811D+02 KE=-3.713611054756D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176865 -1.008460 2 O -1.071746 -1.115337 3 O -1.066924 -0.858716 4 O -0.975834 -0.928204 5 O -0.953994 -0.994818 6 O -0.948975 -0.985811 7 O -0.881860 -0.795644 8 O -0.810620 -0.722672 9 O -0.798770 -0.821168 10 O -0.760232 -0.786401 11 O -0.656945 -0.597408 12 O -0.633785 -0.622468 13 O -0.627013 -0.593539 14 O -0.588648 -0.651772 15 O -0.578642 -0.479471 16 O -0.574407 -0.507425 17 O -0.573374 -0.582838 18 O -0.534260 -0.496546 19 O -0.510704 -0.533132 20 O -0.503300 -0.436536 21 O -0.490193 -0.324363 22 O -0.485268 -0.506573 23 O -0.462854 -0.440250 24 O -0.462759 -0.485182 25 O -0.457232 -0.317056 26 O -0.428375 -0.446913 27 O -0.417009 -0.443574 28 O -0.412677 -0.450065 29 O -0.321350 -0.379977 30 O -0.316963 -0.255734 31 V 0.022880 -0.301518 32 V 0.032189 -0.251490 33 V 0.054581 -0.180186 34 V 0.076582 -0.141256 35 V 0.082435 -0.261576 36 V 0.104518 -0.126046 37 V 0.145732 -0.211860 38 V 0.152717 -0.222087 39 V 0.157019 -0.099338 40 V 0.169962 -0.200893 41 V 0.170992 -0.218040 42 V 0.179717 -0.268846 43 V 0.182635 -0.196443 44 V 0.187451 -0.243367 45 V 0.194274 -0.268779 46 V 0.204925 -0.217731 47 V 0.206470 -0.247366 48 V 0.212130 -0.215999 49 V 0.216763 -0.259482 50 V 0.217194 -0.243564 51 V 0.221947 -0.265443 52 V 0.228780 -0.257970 53 V 0.232440 -0.255522 54 V 0.236016 -0.236383 55 V 0.242284 -0.194118 56 V 0.242383 -0.226676 Total kinetic energy from orbitals=-3.713611054756D+01 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|SP|RPM6|ZDO|C9H12O2|BHTTH|22-Mar -2018|0||# pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull||Title Card Required||0,1|C,0,0.882581,-0.730928,1.56018|C,0,1.557 896,-1.420959,0.62932|C,0,1.557897,1.420959,0.629316|C,0,0.88258,0.730 931,1.560177|H,0,0.309696,-1.225353,2.341507|H,0,0.309694,1.225358,2.3 41503|C,0,-1.188329,-0.672733,-1.40316|H,0,-0.733238,-1.449616,-1.9763 36|C,0,-1.188329,0.672731,-1.403161|H,0,-0.733237,1.449613,-1.976337|H ,0,1.561681,2.509623,0.612262|H,0,1.561681,-2.509622,0.612269|C,0,2.35 9783,0.771525,-0.458929|H,0,1.986218,1.136895,-1.438185|H,0,3.407172,1 .134576,-0.385762|C,0,2.359781,-0.771527,-0.458929|H,0,1.98621,-1.1368 96,-1.438184|H,0,3.407168,-1.134581,-0.385767|O,0,-2.002103,-1.166867, -0.372018|O,0,-2.002102,1.166867,-0.372019|C,0,-2.50695,0.000001,0.342 55|H,0,-3.601545,0.000001,0.273436|H,0,-2.07529,0.000001,1.352575||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0561796|RMSD=2.265e-009|Dipole=0 .3433158,0.0000005,-0.3227985|PG=C01 [X(C9H12O2)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 14:03:57 2018.