Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11164. 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\endo_ energy_PM6.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 -2.33025 0.40123 0. C -2.33079 3.00599 -0.00121 C -3.64328 0.92976 -0.64275 H -3.75387 0.53713 -1.66728 H -4.50771 0.54725 -0.07155 C -3.64358 2.47631 -0.64349 H -3.7543 2.86791 -1.66841 H -4.50818 2.85903 -0.0727 H -2.31428 4.11207 0.04402 H -2.31327 -0.7048 0.04627 C -1.1745 2.48275 -0.89672 H -1.19297 2.93654 -1.90531 C -1.17421 0.92412 -0.89603 H -1.19255 0.46943 -1.90421 O 0.11804 2.85625 -0.37228 O 0.11851 0.55158 -0.37133 C 0.72009 1.70429 0.24813 H 0.49899 1.70469 1.32539 H 1.78428 1.70439 -0.0259 C -2.21451 2.37495 1.37047 H -2.14122 3.01426 2.23557 C -2.21422 1.0336 1.37109 H -2.14066 0.39513 2.23679 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330247 0.401235 0.000000 2 6 0 -2.330786 3.005986 -0.001213 3 6 0 -3.643276 0.929762 -0.642747 4 1 0 -3.753874 0.537128 -1.667279 5 1 0 -4.507705 0.547251 -0.071553 6 6 0 -3.643583 2.476312 -0.643492 7 1 0 -3.754301 2.867913 -1.668407 8 1 0 -4.508183 2.859030 -0.072697 9 1 0 -2.314276 4.112075 0.044021 10 1 0 -2.313271 -0.704804 0.046267 11 6 0 -1.174502 2.482750 -0.896723 12 1 0 -1.192971 2.936537 -1.905306 13 6 0 -1.174205 0.924117 -0.896031 14 1 0 -1.192554 0.469427 -1.904210 15 8 0 0.118044 2.856249 -0.372278 16 8 0 0.118511 0.551577 -0.371330 17 6 0 0.720092 1.704288 0.248131 18 1 0 0.498989 1.704689 1.325387 19 1 0 1.784281 1.704389 -0.025901 20 6 0 -2.214507 2.374952 1.370469 21 1 0 -2.141221 3.014260 2.235571 22 6 0 -2.214220 1.033597 1.371093 23 1 0 -2.140662 0.395126 2.236789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.604751 0.000000 3 C 1.554513 2.538681 0.000000 4 H 2.196588 3.300942 1.102751 0.000000 5 H 2.183521 3.284707 1.104452 1.764853 0.000000 6 C 2.538676 1.554514 1.546550 2.195618 2.189771 7 H 3.300911 2.196587 2.195617 2.330785 2.915996 8 H 3.284729 2.183521 2.189771 2.915974 2.311779 9 H 3.711135 1.107137 3.516391 4.216780 4.187178 10 H 1.107136 3.711135 2.217084 2.560073 2.529242 11 C 2.544123 1.553289 2.927648 3.321500 3.941739 12 H 3.369176 2.219238 3.409574 3.517392 4.478705 13 C 1.553290 2.544122 2.482035 2.720161 3.454564 14 H 2.219237 3.369140 2.794501 2.573146 3.788788 15 O 3.487092 2.481306 4.234623 4.695434 5.178751 16 O 2.481311 3.487143 3.790479 4.083511 4.635921 17 C 3.326272 3.326326 4.520236 5.004741 5.363841 18 H 3.385295 3.385390 4.651067 5.329737 5.325231 19 H 4.316042 4.316079 5.517148 5.893028 6.397667 20 C 2.405647 1.514343 2.860593 3.869775 3.267824 21 H 3.444040 2.244818 3.858240 4.895822 4.124221 22 C 1.514345 2.405645 2.471545 3.442197 2.752786 23 H 2.244817 3.444037 3.291719 4.226626 3.309755 6 7 8 9 10 6 C 0.000000 7 H 1.102751 0.000000 8 H 1.104452 1.764853 0.000000 9 H 2.217082 2.560082 2.529224 0.000000 10 H 3.516390 4.216750 4.187207 4.816880 0.000000 11 C 2.482041 2.720149 3.454567 2.199724 3.513762 12 H 2.794545 2.573177 3.788812 2.537536 4.280546 13 C 2.927612 3.321416 3.941723 3.513764 2.199723 14 H 3.409478 3.517227 4.478620 4.280508 2.537555 15 O 3.790481 4.083521 4.635918 2.768860 4.332155 16 O 4.234623 4.695369 5.178785 4.332218 2.768834 17 C 4.520251 5.004731 5.363881 3.878980 3.878887 18 H 4.651106 5.329763 5.325309 3.918146 3.917986 19 H 5.517154 5.893005 6.397694 4.753947 4.753878 20 C 2.471552 3.442200 2.752818 2.187925 3.353828 21 H 3.291730 4.226640 3.309790 2.457242 4.319038 22 C 2.860604 3.869771 3.267874 3.353827 2.187924 23 H 3.858254 4.895821 4.124282 4.319037 2.457240 11 12 13 14 15 11 C 0.000000 12 H 1.106121 0.000000 13 C 1.558633 2.251405 0.000000 14 H 2.251405 2.467110 1.106121 0.000000 15 O 1.444029 2.018757 2.382721 3.124324 0.000000 16 O 2.382719 3.124276 1.444026 2.018752 2.304672 17 C 2.346525 3.132976 2.346515 3.132997 1.440272 18 H 2.888550 3.849358 2.888524 3.849349 2.086451 19 H 3.180971 3.730199 3.180973 3.730244 2.055019 20 C 2.496676 3.477012 2.885164 3.924148 2.951205 21 H 3.320891 4.248774 3.887255 4.951154 3.454001 22 C 2.885143 3.924146 2.496691 3.477024 3.435238 23 H 3.887227 4.951145 3.320908 4.248800 4.238645 16 17 18 19 20 16 O 0.000000 17 C 1.440269 0.000000 18 H 2.086451 1.099712 0.000000 19 H 2.055015 1.098905 1.864928 0.000000 20 C 3.435336 3.212679 2.795415 4.288334 0.000000 21 H 4.238765 3.721969 3.084497 4.715886 1.078187 22 C 2.951273 3.212640 2.795346 4.288306 1.341355 23 H 3.454074 3.721905 3.084375 4.715836 2.162331 21 22 23 21 H 0.000000 22 C 2.162331 0.000000 23 H 2.619134 1.078186 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 0.724275 1.302371 0.099214 2 6 0 0.724322 -1.302380 0.099096 3 6 0 2.040016 0.773326 -0.537533 4 1 0 2.155192 1.165509 -1.561733 5 1 0 2.901998 1.155914 0.037296 6 6 0 2.040031 -0.773224 -0.537628 7 1 0 2.155179 -1.165276 -1.561882 8 1 0 2.902040 -1.155865 0.037123 9 1 0 0.707402 -2.408447 0.144720 10 1 0 0.707306 2.408433 0.144942 11 6 0 -0.427914 -0.779302 -0.801708 12 1 0 -0.405098 -1.233516 -1.810010 13 6 0 -0.427917 0.779331 -0.801671 14 1 0 -0.405049 1.233594 -1.809950 15 8 0 -1.722824 -1.152336 -0.282794 16 8 0 -1.722856 1.152336 -0.282814 17 6 0 -2.327374 -0.000001 0.334479 18 1 0 -2.111009 0.000009 1.412697 19 1 0 -3.390348 -0.000016 0.055772 20 6 0 0.602135 -0.670748 1.469989 21 1 0 0.524924 -1.309679 2.335028 22 6 0 0.602101 0.670607 1.470049 23 1 0 0.524860 1.309456 2.335145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267735 1.1684956 1.0611320 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.368680873683 2.461125057836 0.187487579402 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 1.368770495662 -2.461141609733 0.187263641704 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 3.855071113150 1.461374837821 -1.015789514704 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 H4 Shell 4 S 6 bf 13 - 13 4.072721797933 2.202492630358 -2.951247819909 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 H5 Shell 5 S 6 bf 14 - 14 5.483982107161 2.184360653085 0.070478435315 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 C6 Shell 6 SP 6 bf 15 - 18 3.855099914350 -1.461181503987 -1.015969431854 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 H7 Shell 7 S 6 bf 19 - 19 4.072697830690 -2.202053274949 -2.951529132027 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 H8 Shell 8 S 6 bf 20 - 20 5.484061499562 -2.184269152060 0.070152252700 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 H9 Shell 9 S 6 bf 21 - 21 1.336796897868 -4.551304871110 0.273481899810 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 H10 Shell 10 S 6 bf 22 - 22 1.336615558124 4.551278430308 0.273901317878 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 C11 Shell 11 SP 6 bf 23 - 26 -0.808640425256 -1.472667109363 -1.515009005914 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 H12 Shell 12 S 6 bf 27 - 27 -0.765524262249 -2.331007477268 -3.420423095045 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 28 - 31 -0.808645533187 1.472722745239 -1.514938733816 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 32 - 32 -0.765431987203 2.331155286798 -3.420310183713 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 O15 Shell 15 SP 6 bf 33 - 36 -3.255666171384 -2.177600045695 -0.534403254036 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 O16 Shell 16 SP 6 bf 37 - 40 -3.255725710800 2.177599317718 -0.534441731720 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 C17 Shell 17 SP 6 bf 41 - 44 -4.398099724128 -0.000001991121 0.632074125101 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 H18 Shell 18 S 6 bf 45 - 45 -3.989229031289 0.000016524475 2.669610239402 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 H19 Shell 19 S 6 bf 46 - 46 -6.406829552026 -0.000030479513 0.105392981344 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 C20 Shell 20 SP 6 bf 47 - 50 1.137869484653 -1.267529806442 2.777875707535 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 H21 Shell 21 S 6 bf 51 - 51 0.991963107697 -2.474933745680 4.412563330938 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 C22 Shell 22 SP 6 bf 52 - 55 1.137805510427 1.267264119465 2.777989716595 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 H23 Shell 23 S 6 bf 56 - 56 0.991840835067 2.474512861085 4.412785155064 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 387.9872848554 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=911121. 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) = -0.114056265810 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9970 ********************************************************************** 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 -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 1 1 C 1S 0.23211 -0.27102 -0.11100 0.00653 -0.43032 2 1PX -0.03465 -0.05171 0.04110 0.03701 -0.01619 3 1PY -0.07920 0.07872 -0.00673 -0.02620 -0.02832 4 1PZ -0.01074 -0.00224 0.01362 0.17180 0.01699 5 2 C 1S 0.23211 -0.27103 0.11100 0.00646 0.43033 6 1PX -0.03465 -0.05171 -0.04111 0.03701 0.01617 7 1PY 0.07920 -0.07872 -0.00673 0.02619 -0.02832 8 1PZ -0.01073 -0.00225 -0.01361 0.17181 -0.01696 9 3 C 1S 0.15686 -0.28628 -0.03048 -0.07630 -0.22741 10 1PX -0.05725 0.06256 0.01678 0.01053 0.07489 11 1PY -0.02735 0.04722 -0.01895 0.00883 -0.13149 12 1PZ 0.02201 -0.03371 -0.00455 0.05678 -0.03234 13 4 H 1S 0.05818 -0.10692 -0.01546 -0.06231 -0.10922 14 5 H 1S 0.05402 -0.10951 -0.01241 -0.01299 -0.10529 15 6 C 1S 0.15686 -0.28628 0.03046 -0.07634 0.22733 16 1PX -0.05725 0.06257 -0.01678 0.01054 -0.07489 17 1PY 0.02734 -0.04721 -0.01896 -0.00882 -0.13151 18 1PZ 0.02202 -0.03372 0.00454 0.05677 0.03234 19 7 H 1S 0.05818 -0.10692 0.01545 -0.06233 0.10918 20 8 H 1S 0.05402 -0.10951 0.01240 -0.01301 0.10526 21 9 H 1S 0.07151 -0.08577 0.05452 -0.00645 0.20687 22 10 H 1S 0.07151 -0.08577 -0.05453 -0.00642 -0.20687 23 11 C 1S 0.33689 -0.03950 0.18855 -0.31429 0.17604 24 1PX -0.05509 -0.18242 -0.11507 0.00593 0.11460 25 1PY 0.06919 0.00226 -0.10436 -0.03597 -0.10013 26 1PZ 0.08026 -0.00001 0.06237 0.07150 0.02953 27 12 H 1S 0.10649 -0.02198 0.07520 -0.16468 0.08889 28 13 C 1S 0.33690 -0.03949 -0.18854 -0.31427 -0.17606 29 1PX -0.05510 -0.18242 0.11507 0.00595 -0.11460 30 1PY -0.06919 -0.00226 -0.10436 0.03598 -0.10012 31 1PZ 0.08026 -0.00001 -0.06236 0.07151 -0.02953 32 14 H 1S 0.10649 -0.02198 -0.07520 -0.16467 -0.08891 33 15 O 1S 0.35824 0.34671 0.60364 0.01734 -0.18710 34 1PX 0.08947 -0.01305 0.08236 -0.16321 0.08227 35 1PY 0.15966 0.13615 0.07760 0.05784 -0.04049 36 1PZ 0.00487 0.02165 0.00301 0.12113 -0.03355 37 16 O 1S 0.35825 0.34674 -0.60362 0.01732 0.18710 38 1PX 0.08947 -0.01304 -0.08236 -0.16320 -0.08228 39 1PY -0.15966 -0.13615 0.07758 -0.05784 -0.04049 40 1PZ 0.00488 0.02165 -0.00301 0.12112 0.03355 41 17 C 1S 0.25577 0.27682 0.00001 0.30447 0.00000 42 1PX 0.12937 0.08128 0.00001 -0.02967 0.00000 43 1PY 0.00000 0.00001 -0.25044 -0.00001 0.12148 44 1PZ -0.08769 -0.09078 0.00000 0.02267 0.00000 45 18 H 1S 0.09313 0.08481 0.00000 0.14898 0.00000 46 19 H 1S 0.06989 0.09616 0.00000 0.14397 0.00000 47 20 C 1S 0.18636 -0.23379 0.03719 0.40551 0.16686 48 1PX -0.00680 -0.02726 -0.00484 0.00420 0.01026 49 1PY 0.04464 -0.05454 -0.02884 0.13049 -0.12681 50 1PZ -0.07820 0.07956 -0.02211 0.03205 -0.07901 51 21 H 1S 0.04956 -0.06536 0.01751 0.16351 0.08317 52 22 C 1S 0.18636 -0.23379 -0.03720 0.40554 -0.16675 53 1PX -0.00680 -0.02727 0.00483 0.00421 -0.01026 54 1PY -0.04464 0.05453 -0.02885 -0.13047 -0.12685 55 1PZ -0.07820 0.07956 0.02211 0.03203 0.07901 56 23 H 1S 0.04956 -0.06535 -0.01751 0.16353 -0.08313 6 7 8 9 10 O O O O O Eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 1 1 C 1S -0.02887 0.08353 -0.05507 0.34754 -0.09685 2 1PX 0.15389 -0.07558 -0.18666 -0.00996 0.11872 3 1PY 0.01448 -0.02063 -0.00706 0.12655 -0.00991 4 1PZ -0.07324 -0.07158 -0.09436 0.01799 -0.23818 5 2 C 1S -0.02880 0.08353 0.05505 0.34754 0.09684 6 1PX 0.15389 -0.07558 0.18666 -0.00995 -0.11872 7 1PY -0.01447 0.02064 -0.00706 -0.12656 -0.00994 8 1PZ -0.07325 -0.07158 0.09435 0.01799 0.23818 9 3 C 1S 0.40893 -0.14002 -0.21834 -0.11661 0.30445 10 1PX 0.06038 -0.08875 -0.02118 -0.13969 0.04020 11 1PY -0.08167 0.03759 -0.11856 0.11913 0.16062 12 1PZ -0.02934 -0.00887 -0.02734 0.08497 -0.06063 13 4 H 1S 0.18849 -0.05697 -0.10732 -0.08611 0.20879 14 5 H 1S 0.18763 -0.09832 -0.13922 -0.06777 0.16872 15 6 C 1S 0.40897 -0.14002 0.21834 -0.11661 -0.30445 16 1PX 0.06037 -0.08875 0.02118 -0.13969 -0.04020 17 1PY 0.08165 -0.03760 -0.11855 -0.11915 0.16061 18 1PZ -0.02932 -0.00887 0.02732 0.08496 0.06065 19 7 H 1S 0.18851 -0.05697 0.10732 -0.08611 -0.20879 20 8 H 1S 0.18765 -0.09832 0.13922 -0.06777 -0.16872 21 9 H 1S -0.00813 0.02290 0.03010 0.22986 0.05673 22 10 H 1S -0.00817 0.02290 -0.03011 0.22986 -0.05673 23 11 C 1S -0.20464 0.18187 -0.32928 -0.15488 -0.06310 24 1PX 0.01942 0.16865 0.04330 0.08819 0.00284 25 1PY -0.02370 0.12980 0.17184 -0.18281 0.03091 26 1PZ -0.01485 -0.03495 0.03868 0.16133 0.07115 27 12 H 1S -0.07574 0.07404 -0.20382 -0.11081 -0.07557 28 13 C 1S -0.20466 0.18187 0.32928 -0.15487 0.06310 29 1PX 0.01940 0.16865 -0.04330 0.08818 -0.00284 30 1PY 0.02369 -0.12980 0.17184 0.18281 0.03091 31 1PZ -0.01485 -0.03495 -0.03868 0.16134 -0.07115 32 14 H 1S -0.07576 0.07404 0.20382 -0.11080 0.07557 33 15 O 1S 0.05931 -0.34430 0.11169 0.14493 -0.01153 34 1PX -0.15503 -0.10730 -0.28221 -0.02325 -0.02062 35 1PY 0.06607 0.14259 0.06168 -0.10016 0.00764 36 1PZ 0.08299 0.10656 0.17215 0.07477 0.04778 37 16 O 1S 0.05933 -0.34430 -0.11170 0.14492 0.01153 38 1PX -0.15504 -0.10730 0.28222 -0.02324 0.02062 39 1PY -0.06608 -0.14259 0.06168 0.10016 0.00764 40 1PZ 0.08300 0.10656 -0.17214 0.07476 -0.04778 41 17 C 1S 0.28540 0.44806 0.00000 -0.03720 0.00001 42 1PX -0.03471 -0.10206 0.00001 0.00636 0.00000 43 1PY 0.00001 0.00000 -0.24429 0.00000 -0.02792 44 1PZ -0.01603 0.10546 0.00001 0.01455 0.00000 45 18 H 1S 0.10679 0.24342 0.00000 -0.01271 0.00000 46 19 H 1S 0.14325 0.24088 0.00000 -0.02217 0.00001 47 20 C 1S -0.24285 -0.11356 0.09912 -0.15132 0.31420 48 1PX 0.03842 -0.02945 0.02629 0.01237 -0.01462 49 1PY -0.07584 -0.04373 -0.07197 -0.18201 -0.22666 50 1PZ -0.01186 -0.05698 -0.00627 -0.19074 -0.00006 51 21 H 1S -0.09661 -0.06186 0.06667 -0.09511 0.22656 52 22 C 1S -0.24288 -0.11356 -0.09911 -0.15134 -0.31419 53 1PX 0.03842 -0.02945 -0.02629 0.01236 0.01463 54 1PY 0.07582 0.04374 -0.07198 0.18202 -0.22666 55 1PZ -0.01184 -0.05697 0.00628 -0.19073 0.00004 56 23 H 1S -0.09663 -0.06185 -0.06666 -0.09512 -0.22656 11 12 13 14 15 O O O O O Eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 1 1 C 1S -0.04085 0.21664 -0.02441 -0.05356 -0.03379 2 1PX -0.03143 -0.08936 -0.12652 -0.11503 0.03246 3 1PY -0.24847 0.06679 0.15940 -0.15743 -0.06880 4 1PZ 0.05407 -0.14643 0.00144 -0.17613 0.12120 5 2 C 1S -0.04087 -0.21665 -0.02430 -0.05354 -0.03380 6 1PX -0.03143 0.08929 -0.12655 -0.11505 0.03247 7 1PY 0.24847 0.06669 -0.15944 0.15744 0.06880 8 1PZ 0.05411 0.14642 0.00136 -0.17612 0.12121 9 3 C 1S 0.01383 -0.15168 0.03416 0.00497 0.00337 10 1PX -0.02144 -0.15531 0.17167 -0.14303 0.13548 11 1PY -0.13488 -0.07061 0.04524 -0.10886 -0.06575 12 1PZ 0.07905 0.01553 -0.11341 -0.21458 0.29028 13 4 H 1S -0.08007 -0.10899 0.10732 0.09917 -0.18817 14 5 H 1S -0.01135 -0.16092 0.07698 -0.17255 0.16053 15 6 C 1S 0.01384 0.15169 0.03408 0.00496 0.00338 16 1PX -0.02143 0.15539 0.17159 -0.14305 0.13550 17 1PY 0.13486 -0.07063 -0.04519 0.10888 0.06571 18 1PZ 0.07906 -0.01563 -0.11341 -0.21457 0.29028 19 7 H 1S -0.08006 0.10907 0.10726 0.09917 -0.18816 20 8 H 1S -0.01134 0.16094 0.07691 -0.17255 0.16054 21 9 H 1S -0.17902 -0.14075 0.09428 -0.13294 -0.05935 22 10 H 1S -0.17901 0.14081 0.09421 -0.13295 -0.05934 23 11 C 1S -0.04128 -0.02179 0.01546 0.00266 0.04147 24 1PX -0.00639 -0.22789 -0.08852 0.19251 -0.12260 25 1PY 0.18496 0.01269 -0.09024 -0.14627 -0.12274 26 1PZ 0.26337 -0.04880 0.16957 0.03908 -0.08658 27 12 H 1S -0.22878 0.01107 -0.06613 0.02588 0.10658 28 13 C 1S -0.04128 0.02180 0.01544 0.00266 0.04147 29 1PX -0.00638 0.22786 -0.08864 0.19250 -0.12259 30 1PY -0.18497 0.01276 0.09022 0.14627 0.12274 31 1PZ 0.26336 0.04889 0.16955 0.03906 -0.08658 32 14 H 1S -0.22877 -0.01108 -0.06613 0.02590 0.10657 33 15 O 1S -0.06701 0.03199 -0.10882 0.18564 0.02282 34 1PX 0.11146 0.21953 0.30336 -0.04228 0.13970 35 1PY 0.13045 -0.06771 -0.00782 -0.30289 -0.22043 36 1PZ 0.12755 -0.21936 0.15247 0.12356 -0.09058 37 16 O 1S -0.06701 -0.03203 -0.10881 0.18564 0.02282 38 1PX 0.11143 -0.21940 0.30346 -0.04230 0.13969 39 1PY -0.13046 -0.06769 0.00786 0.30289 0.22044 40 1PZ 0.12757 0.21943 0.15238 0.12355 -0.09057 41 17 C 1S -0.09237 0.00002 0.07584 0.00867 0.11324 42 1PX 0.25022 0.00003 0.19952 -0.09453 -0.24107 43 1PY 0.00002 0.25225 -0.00005 0.00000 0.00000 44 1PZ 0.02408 0.00008 0.38518 0.23284 0.30636 45 18 H 1S -0.00986 0.00007 0.30934 0.14929 0.23408 46 19 H 1S -0.20511 -0.00002 -0.14670 0.03177 0.17310 47 20 C 1S -0.07330 0.19972 0.00325 0.00737 -0.01672 48 1PX -0.00762 0.00688 -0.10451 -0.07541 0.06450 49 1PY 0.09215 -0.13717 -0.10371 0.18923 0.05592 50 1PZ -0.23366 0.12313 0.13574 0.01789 -0.17498 51 21 H 1S -0.18886 0.21574 0.11782 -0.05823 -0.12753 52 22 C 1S -0.07332 -0.19971 0.00335 0.00739 -0.01672 53 1PX -0.00761 -0.00693 -0.10452 -0.07540 0.06450 54 1PY -0.09214 -0.13711 0.10376 -0.18922 -0.05590 55 1PZ -0.23368 -0.12304 0.13582 0.01789 -0.17499 56 23 H 1S -0.18888 -0.21566 0.11793 -0.05820 -0.12754 16 17 18 19 20 O O O O O Eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 1 1 C 1S -0.12285 -0.00845 0.01285 -0.01210 -0.01892 2 1PX -0.06383 0.23803 0.15559 -0.17468 -0.17542 3 1PY -0.13000 -0.01410 0.08981 -0.27951 0.06364 4 1PZ -0.09140 -0.11456 -0.02267 -0.02441 -0.02964 5 2 C 1S 0.12284 -0.00845 0.01286 0.01210 -0.01892 6 1PX 0.06383 0.23804 0.15564 0.17463 -0.17542 7 1PY -0.13001 0.01410 -0.08988 -0.27948 -0.06364 8 1PZ 0.09140 -0.11455 -0.02267 0.02437 -0.02965 9 3 C 1S 0.02914 0.01127 -0.02207 0.06606 -0.06488 10 1PX 0.01289 -0.18006 -0.10553 0.04342 0.33851 11 1PY 0.00040 0.03250 0.25760 0.00636 0.22716 12 1PZ -0.10196 0.22664 -0.14011 -0.06463 0.07097 13 4 H 1S 0.08823 -0.14971 0.14806 0.07993 0.00602 14 5 H 1S -0.01426 -0.00042 -0.06245 0.03537 0.24817 15 6 C 1S -0.02914 0.01127 -0.02209 -0.06605 -0.06488 16 1PX -0.01286 -0.18006 -0.10553 -0.04338 0.33852 17 1PY 0.00039 -0.03254 -0.25759 0.00644 -0.22716 18 1PZ 0.10197 0.22664 -0.14012 0.06467 0.07094 19 7 H 1S -0.08824 -0.14971 0.14803 -0.07997 0.00601 20 8 H 1S 0.01428 -0.00043 -0.06245 -0.03536 0.24818 21 9 H 1S 0.15392 -0.01984 0.06764 0.21511 0.03780 22 10 H 1S -0.15392 -0.01986 0.06758 -0.21513 0.03781 23 11 C 1S -0.18762 -0.00655 -0.08201 -0.07723 0.06386 24 1PX -0.15933 0.06967 -0.16361 -0.04019 0.22106 25 1PY 0.06220 0.04987 -0.11934 -0.01391 0.03407 26 1PZ 0.23443 -0.19560 -0.10095 -0.31343 -0.03613 27 12 H 1S -0.27241 0.10928 0.06346 0.17676 0.05562 28 13 C 1S 0.18763 -0.00654 -0.08198 0.07725 0.06386 29 1PX 0.15934 0.06970 -0.16358 0.04023 0.22106 30 1PY 0.06220 -0.04986 0.11934 -0.01392 -0.03407 31 1PZ -0.23441 -0.19560 -0.10088 0.31347 -0.03612 32 14 H 1S 0.27241 0.10928 0.06343 -0.17677 0.05562 33 15 O 1S 0.07297 0.06097 -0.08210 0.09903 0.06802 34 1PX 0.24701 -0.06711 0.10547 -0.25058 -0.20403 35 1PY -0.13318 -0.00534 0.13240 -0.17468 -0.04643 36 1PZ -0.10525 0.18447 -0.08239 -0.27167 0.18153 37 16 O 1S -0.07297 0.06096 -0.08213 -0.09902 0.06802 38 1PX -0.24701 -0.06712 0.10553 0.25055 -0.20405 39 1PY -0.13319 0.00533 -0.13244 -0.17464 0.04642 40 1PZ 0.10523 0.18450 -0.08230 0.27170 0.18151 41 17 C 1S 0.00000 -0.03642 0.05122 -0.00001 -0.06369 42 1PX -0.00002 0.38665 0.12118 -0.00002 0.13286 43 1PY 0.27839 0.00002 0.00002 0.09565 0.00000 44 1PZ -0.00002 0.22403 0.05473 -0.00002 -0.08553 45 18 H 1S -0.00001 0.18598 0.08185 -0.00002 -0.07886 46 19 H 1S 0.00001 -0.33919 -0.07294 0.00002 -0.11757 47 20 C 1S -0.12713 -0.02441 0.02784 -0.03582 0.00880 48 1PX 0.02331 0.11385 0.06825 0.03492 -0.08941 49 1PY 0.08189 -0.01301 0.36896 0.00123 0.19053 50 1PZ -0.15639 0.16371 -0.14648 0.06803 -0.06275 51 21 H 1S -0.19258 0.08028 -0.23606 0.01911 -0.11286 52 22 C 1S 0.12713 -0.02441 0.02785 0.03581 0.00880 53 1PX -0.02332 0.11385 0.06826 -0.03494 -0.08940 54 1PY 0.08190 0.01300 -0.36894 0.00130 -0.19053 55 1PZ 0.15641 0.16371 -0.14652 -0.06800 -0.06277 56 23 H 1S 0.19260 0.08028 -0.23605 -0.01906 -0.11287 21 22 23 24 25 O O O O O Eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 1 1 C 1S -0.00787 -0.08491 0.02413 -0.01388 -0.04189 2 1PX -0.04995 -0.17899 -0.04199 0.15199 -0.20647 3 1PY -0.01470 0.37596 -0.15813 -0.09490 0.01948 4 1PZ 0.33873 -0.08638 -0.13187 0.07067 0.07769 5 2 C 1S -0.00790 0.08491 -0.02412 -0.01389 0.04189 6 1PX -0.04999 0.17896 0.04193 0.15205 0.20646 7 1PY 0.01454 0.37596 -0.15818 0.09484 0.01950 8 1PZ 0.33871 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0.000000 13 C 3.899108 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862708 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.483929 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.483924 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773288 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883921 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.865745 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.159079 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854599 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.159090 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.854599 Mulliken charges: 1 1 C -0.122499 2 C -0.122500 3 C -0.271159 4 H 0.132150 5 H 0.141386 6 C -0.271159 7 H 0.132150 8 H 0.141386 9 H 0.141026 10 H 0.141026 11 C 0.100894 12 H 0.137290 13 C 0.100892 14 H 0.137292 15 O -0.483929 16 O -0.483924 17 C 0.226712 18 H 0.116079 19 H 0.134255 20 C -0.159079 21 H 0.145401 22 C -0.159090 23 H 0.145401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018527 2 C 0.018526 3 C 0.002377 6 C 0.002377 11 C 0.238183 13 C 0.238183 15 O -0.483929 16 O -0.483924 17 C 0.477046 20 C -0.013678 22 C -0.013689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2728 Y= 0.0001 Z= -0.0433 Tot= 2.2732 N-N= 3.879872848554D+02 E-N=-6.995768081593D+02 KE=-3.767438916160D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160866 -1.096090 2 O -1.105649 -1.060591 3 O -1.044015 -0.880838 4 O -0.965131 -0.968948 5 O -0.960599 -0.977914 6 O -0.952139 -0.970371 7 O -0.857263 -0.813600 8 O -0.802425 -0.762377 9 O -0.776100 -0.784104 10 O -0.764520 -0.803401 11 O -0.664083 -0.665870 12 O -0.639192 -0.620196 13 O -0.637547 -0.600648 14 O -0.617101 -0.571960 15 O -0.586814 -0.570276 16 O -0.558309 -0.553476 17 O -0.538780 -0.536009 18 O -0.519187 -0.512630 19 O -0.514950 -0.473705 20 O -0.509286 -0.489397 21 O -0.488228 -0.484704 22 O -0.485450 -0.504010 23 O -0.472104 -0.407359 24 O -0.469545 -0.454709 25 O -0.442201 -0.413398 26 O -0.418465 -0.423984 27 O -0.415922 -0.435090 28 O -0.380616 -0.365298 29 O -0.378898 -0.316803 30 O -0.350357 -0.319440 31 V 0.037033 -0.293500 32 V 0.061541 -0.199144 33 V 0.081771 -0.167068 34 V 0.113616 -0.178108 35 V 0.122884 -0.229320 36 V 0.126011 -0.214234 37 V 0.132962 -0.196247 38 V 0.135859 -0.212060 39 V 0.141738 -0.219163 40 V 0.148372 -0.205002 41 V 0.155023 -0.244251 42 V 0.165020 -0.119973 43 V 0.171564 -0.229256 44 V 0.190361 -0.272723 45 V 0.191049 -0.275536 46 V 0.195644 -0.269788 47 V 0.200166 -0.243904 48 V 0.203340 -0.252155 49 V 0.208833 -0.260443 50 V 0.209826 -0.273716 51 V 0.212797 -0.248365 52 V 0.224449 -0.266563 53 V 0.224962 -0.246064 54 V 0.227064 -0.257683 55 V 0.227441 -0.255291 56 V 0.230149 -0.230099 Total kinetic energy from orbitals=-3.767438916160D+01 1|1| IMPERIAL COLLEGE-CHWS-131|SP|RPM6|ZDO|C9H12O2|ZX2015|20-Nov-2017| 0||# pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||T itle Card Required||0,1|C,0,-2.33024702,0.40123456,0.|C,0,-2.33078602, 3.00598556,-0.001213|C,0,-3.64327602,0.92976156,-0.642747|H,0,-3.75387 402,0.53712756,-1.667279|H,0,-4.50770502,0.54725056,-0.071553|C,0,-3.6 4358302,2.47631156,-0.643492|H,0,-3.75430102,2.86791256,-1.668407|H,0, -4.50818302,2.85902956,-0.072697|H,0,-2.31427602,4.11207456,0.044021|H ,0,-2.31327102,-0.70480444,0.046267|C,0,-1.17450202,2.48274956,-0.8967 23|H,0,-1.19297102,2.93653656,-1.905306|C,0,-1.17420502,0.92411656,-0. 896031|H,0,-1.19255402,0.46942656,-1.90421|O,0,0.11804398,2.85624856,- 0.372278|O,0,0.11851098,0.55157656,-0.37133|C,0,0.72009198,1.70428756, 0.248131|H,0,0.49898898,1.70468856,1.325387|H,0,1.78428098,1.70438856, -0.025901|C,0,-2.21450702,2.37495156,1.370469|H,0,-2.14122102,3.014259 56,2.235571|C,0,-2.21422002,1.03359656,1.371093|H,0,-2.14066202,0.3951 2556,2.236789||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140563|RMSD=2 .512e-009|Dipole=-0.8941088,-0.0002013,-0.0209521|PG=C01 [X(C9H12O2)]| |@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 13:58:00 2017.