Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5932. 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 13-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2 -energy.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------- 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 -1.33127 0.32508 0. C -1.33116 1.78694 0.00057 C -0.65594 2.47728 -0.93013 C 0.14563 1.82821 -2.01882 C 0.14638 0.28516 -2.01879 C -0.65584 -0.36464 -0.93101 H -1.90434 -0.16961 0.78103 H -1.90388 2.2811 0.78219 H -0.65208 3.56595 -0.94676 H 1.19289 2.19176 -1.94634 H 1.1939 -0.07739 -1.94492 H -0.65213 -1.4533 -0.94848 H -0.22635 -0.0804 -2.99828 H -0.22875 2.19339 -2.99785 C -4.72072 1.05609 -1.21736 C -3.40197 0.3839 -2.96318 C -3.40217 1.72937 -2.96292 H -4.28908 1.05595 -0.20733 H -2.94674 -0.3928 -3.5365 H -2.9472 2.50643 -3.53594 H -5.81531 1.05594 -1.28649 O -4.21603 2.22317 -1.93168 O -4.21569 -0.11056 -1.93216 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331269 0.325077 0.000000 2 6 0 -1.331160 1.786936 0.000572 3 6 0 -0.655938 2.477278 -0.930125 4 6 0 0.145632 1.828212 -2.018824 5 6 0 0.146384 0.285159 -2.018788 6 6 0 -0.655840 -0.364640 -0.931010 7 1 0 -1.904339 -0.169613 0.781025 8 1 0 -1.903877 2.281099 0.782188 9 1 0 -0.652081 3.565948 -0.946758 10 1 0 1.192888 2.191764 -1.946342 11 1 0 1.193901 -0.077393 -1.944917 12 1 0 -0.652129 -1.453297 -0.948483 13 1 0 -0.226351 -0.080402 -2.998283 14 1 0 -0.228747 2.193388 -2.997848 15 6 0 -4.720719 1.056087 -1.217359 16 6 0 -3.401970 0.383901 -2.963184 17 6 0 -3.402171 1.729365 -2.962915 18 1 0 -4.289075 1.055945 -0.207327 19 1 0 -2.946738 -0.392798 -3.536498 20 1 0 -2.947202 2.506432 -3.535937 21 1 0 -5.815313 1.055941 -1.286491 22 8 0 -4.216029 2.223173 -1.931681 23 8 0 -4.215691 -0.110561 -1.932158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439913 1.341154 0.000000 4 C 2.918270 2.502115 1.499689 0.000000 5 C 2.502110 2.918268 2.575712 1.543053 0.000000 6 C 1.341154 2.439914 2.841918 2.575713 1.499688 7 H 1.087717 2.183054 3.390070 4.004103 3.500176 8 H 2.183053 1.087716 2.127875 3.500180 4.004100 9 H 3.443965 2.126844 1.088804 2.192122 3.542650 10 H 3.693797 3.213282 2.128937 1.110932 2.176135 11 H 3.212657 3.692774 3.313314 2.176157 1.110942 12 H 2.126844 3.443966 3.930620 3.542648 2.192123 13 H 3.221018 3.701444 3.317160 2.177273 1.109944 14 H 3.700437 3.220410 2.130391 1.109955 2.177296 15 C 3.674875 3.675134 4.315638 4.991983 4.992525 16 C 3.615484 3.878223 4.007025 3.945039 3.673207 17 C 3.878083 3.615889 3.497628 3.672599 3.945801 18 H 3.053812 3.053986 3.967658 4.852272 4.852710 19 H 3.953720 4.457824 4.503141 4.098655 3.511477 20 H 4.457847 3.954259 3.470014 3.511016 4.099521 21 H 4.721850 4.722130 5.363427 6.055211 6.055757 22 O 3.956766 3.499482 3.707011 4.380374 4.774320 23 O 3.498986 3.956824 4.513626 4.773624 4.380844 6 7 8 9 10 6 C 0.000000 7 H 2.127874 0.000000 8 H 3.390071 2.450712 0.000000 9 H 3.930621 4.302069 2.491402 0.000000 10 H 3.314196 4.754729 4.128294 2.508278 0.000000 11 H 2.128864 4.127754 4.753506 4.204510 2.269158 12 H 1.088804 2.491400 4.302070 5.019245 4.205506 13 H 2.130462 4.136033 4.762640 4.205457 2.878117 14 H 3.316283 4.761435 4.135508 2.504017 1.768252 15 C 4.315519 3.664407 3.665166 4.788156 6.065635 16 C 3.497324 4.070427 4.457741 4.664042 5.041335 17 C 4.006973 4.457208 4.071252 3.873102 4.728827 18 H 3.967641 2.857586 2.858201 4.480469 5.862267 19 H 3.469521 4.447180 5.185396 5.257744 5.132744 20 H 4.503225 5.185069 4.448090 3.618564 4.445916 21 H 5.363262 4.590460 4.591272 5.751045 7.130244 22 O 4.513653 4.292797 3.565738 3.933808 5.409028 23 O 3.706669 3.564716 4.293273 5.214120 5.878233 11 12 13 14 15 11 H 0.000000 12 H 2.508749 0.000000 13 H 1.768249 2.503559 0.000000 14 H 2.879069 4.204457 2.273791 0.000000 15 C 6.066040 4.787768 4.966150 4.964011 0.000000 16 C 4.729872 3.872459 3.209574 3.653052 2.288851 17 C 5.042278 4.663690 3.655453 3.207360 2.288851 18 H 5.862312 4.480288 5.058305 5.056387 1.098399 19 H 4.447190 3.617694 2.790658 3.790248 3.259552 20 H 5.133832 5.257540 3.792600 2.788823 3.259550 21 H 7.130712 5.750565 5.954662 5.952499 1.096775 22 O 5.878786 5.213875 4.728808 4.127471 1.458444 23 O 5.409709 3.933132 4.129451 4.726478 1.458444 16 17 18 19 20 16 C 0.000000 17 C 1.345464 0.000000 18 H 2.972095 2.972097 0.000000 19 H 1.067327 2.244993 3.870931 0.000000 20 H 2.244994 1.067326 3.870940 2.899230 0.000000 21 H 3.014492 3.014490 1.869224 3.923022 3.923008 22 O 2.260445 1.403444 2.083544 3.321121 2.064896 23 O 1.403442 2.260443 2.083546 2.064899 3.321118 21 22 23 21 H 0.000000 22 O 2.082405 0.000000 23 O 2.082403 2.333734 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 1.107069 -0.731225 1.382474 2 6 0 1.107298 0.730634 1.382933 3 6 0 1.602499 1.420910 0.345152 4 6 0 2.193275 0.771767 -0.870851 5 6 0 2.194001 -0.771286 -0.870863 6 6 0 1.602400 -1.421008 0.344428 7 1 0 0.685177 -1.225860 2.254524 8 1 0 0.685872 1.224852 2.255443 9 1 0 1.603289 2.509579 0.328033 10 1 0 3.236309 1.135299 -0.989563 11 1 0 3.237535 -1.133858 -0.988215 12 1 0 1.602866 -2.509666 0.326634 13 1 0 1.649767 -1.136892 -1.766473 14 1 0 1.647518 1.136898 -1.765742 15 6 0 -2.446967 -0.000204 0.800110 16 6 0 -1.466795 -0.672515 -1.155931 17 6 0 -1.466927 0.672949 -1.155708 18 1 0 -1.839266 -0.000301 1.715086 19 1 0 -1.123124 -1.449255 -1.802267 20 1 0 -1.123442 1.449975 -1.801798 21 1 0 -3.535942 -0.000329 0.930683 22 8 0 -2.080213 1.166832 0.006022 23 8 0 -2.079996 -1.166902 0.005626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388597 0.7713209 0.7488655 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.092056373676 -1.381815146113 2.612497586319 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 2.092489587067 1.380698058037 2.613364194021 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 3.028284793726 2.685130779084 0.652243447338 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 4.144688242485 1.458427548483 -1.645669823150 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 C5 Shell 5 SP 6 bf 17 - 20 4.146061588109 -1.457520053617 -1.645692851851 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 C6 Shell 6 SP 6 bf 21 - 24 3.028096331481 -2.685316018804 0.650874330286 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 25 - 25 1.294795941134 -2.316538930764 4.260433320730 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 26 - 26 1.296111137979 2.314635671337 4.262169656383 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 27 - 27 3.029776610269 4.742417050858 0.619892518820 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 28 - 28 6.115737533094 2.145403683892 -1.870003075036 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 6.118054882389 -2.142681488413 -1.867455305737 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 3.028977385442 -4.742581551606 0.617249260207 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 H13 Shell 13 S 6 bf 31 - 31 3.117607128150 -2.148414781448 -3.338150983007 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 H14 Shell 14 S 6 bf 32 - 32 3.113357351554 2.148425742461 -3.336768595564 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 C15 Shell 15 SP 6 bf 33 - 36 -4.624098020568 -0.000385739465 1.511989645707 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 C16 Shell 16 SP 6 bf 37 - 40 -2.771841061920 -1.270869147479 -2.184393166568 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 C17 Shell 17 SP 6 bf 41 - 44 -2.772090563890 1.271689366030 -2.183970719298 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 -3.475709316110 -0.000568923242 3.241043137724 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 -2.122395928334 -2.738695982730 -3.405791589886 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 H20 Shell 20 S 6 bf 47 - 47 -2.122997340971 2.740054781562 -3.404905358235 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 H21 Shell 21 S 6 bf 48 - 48 -6.681962113325 -0.000621681986 1.758736076867 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 O22 Shell 22 SP 6 bf 49 - 52 -3.931032018723 2.204992124753 0.011380167389 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 O23 Shell 23 SP 6 bf 53 - 56 -3.930622592811 -2.205126058109 0.010631717601 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 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 360.7287399346 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) = -0.561795676562E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 -- -1.17686 -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 -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 1 1 C 1S 0.01108 0.34784 -0.00273 -0.07701 0.40373 2 1PX -0.00285 0.05164 0.00063 0.00152 -0.00712 3 1PY 0.00207 0.04420 0.00192 -0.01373 0.07112 4 1PZ -0.00296 -0.10791 0.00121 -0.00331 0.01382 5 2 C 1S 0.01107 0.34784 0.00272 -0.07697 0.40375 6 1PX -0.00284 0.05160 -0.00063 0.00153 -0.00714 7 1PY -0.00207 -0.04415 0.00192 0.01375 -0.07111 8 1PZ -0.00296 -0.10795 -0.00121 -0.00331 0.01377 9 3 C 1S 0.00802 0.36478 0.00431 -0.01894 0.07201 10 1PX -0.00263 -0.00093 -0.00138 0.01302 -0.09898 11 1PY -0.00304 -0.11731 0.00002 0.00815 -0.03225 12 1PZ 0.00024 0.00311 -0.00018 -0.03476 0.20451 13 4 C 1S 0.00659 0.37397 0.00219 0.05268 -0.38713 14 1PX -0.00215 -0.03551 -0.00087 0.00077 -0.03486 15 1PY -0.00092 -0.05370 0.00134 -0.00910 0.07165 16 1PZ 0.00112 0.07243 0.00032 -0.01510 0.07081 17 5 C 1S 0.00658 0.37396 -0.00219 0.05263 -0.38715 18 1PX -0.00215 -0.03560 0.00087 0.00077 -0.03481 19 1PY 0.00092 0.05367 0.00134 0.00913 -0.07167 20 1PZ 0.00112 0.07241 -0.00032 -0.01510 0.07080 21 6 C 1S 0.00802 0.36478 -0.00432 -0.01900 0.07197 22 1PX -0.00263 -0.00089 0.00138 0.01302 -0.09904 23 1PY 0.00304 0.11731 0.00002 -0.00814 0.03215 24 1PZ 0.00025 0.00318 0.00018 -0.03475 0.20449 25 7 H 1S 0.00529 0.10446 -0.00170 -0.03548 0.17666 26 8 H 1S 0.00528 0.10446 0.00169 -0.03547 0.17667 27 9 H 1S 0.00271 0.11666 0.00226 -0.00412 0.01543 28 10 H 1S 0.00199 0.14328 0.00080 0.02350 -0.18362 29 11 H 1S 0.00199 0.14330 -0.00080 0.02346 -0.18358 30 12 H 1S 0.00271 0.11666 -0.00226 -0.00415 0.01541 31 13 H 1S 0.00405 0.14405 -0.00196 0.03235 -0.18356 32 14 H 1S 0.00406 0.14408 0.00197 0.03240 -0.18350 33 15 C 1S 0.32723 -0.00994 0.00000 -0.41512 -0.06455 34 1PX 0.08504 0.00156 -0.00002 0.01495 0.00865 35 1PY 0.00004 0.00000 0.24489 0.00000 0.00000 36 1PZ -0.17702 0.00854 0.00004 -0.02360 0.00413 37 16 C 1S 0.30206 0.00781 -0.15622 0.46106 0.07846 38 1PX -0.08435 0.01143 0.06788 0.02863 0.00489 39 1PY 0.07653 0.00205 0.11885 0.12814 0.02538 40 1PZ 0.16131 -0.00600 -0.12899 -0.06010 -0.00943 41 17 C 1S 0.30206 0.00782 0.15623 0.46106 0.07845 42 1PX -0.08434 0.01143 -0.06790 0.02866 0.00489 43 1PY -0.07660 -0.00204 0.11879 -0.12811 -0.02538 44 1PZ 0.16128 -0.00600 0.12903 -0.06015 -0.00943 45 18 H 1S 0.10179 0.00388 0.00000 -0.18798 -0.01637 46 19 H 1S 0.06511 0.00895 -0.06387 0.19029 0.02880 47 20 H 1S 0.06510 0.00896 0.06387 0.19029 0.02879 48 21 H 1S 0.09974 -0.00447 0.00000 -0.19052 -0.03226 49 22 O 1S 0.47986 -0.01982 0.62720 -0.14665 -0.03503 50 1PX 0.03650 0.00367 0.03448 0.11761 0.02283 51 1PY -0.21682 0.00590 -0.09022 0.05713 0.00859 52 1PZ -0.06009 -0.00034 -0.05832 -0.23558 -0.03782 53 23 O 1S 0.47987 -0.01983 -0.62719 -0.14665 -0.03504 54 1PX 0.03646 0.00367 -0.03446 0.11762 0.02284 55 1PY 0.21685 -0.00590 -0.09024 -0.05702 -0.00858 56 1PZ -0.06002 -0.00034 0.05829 -0.23560 -0.03783 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 0.26344 -0.00830 -0.05095 -0.28164 -0.21204 2 1PX 0.04706 -0.00921 -0.00236 0.00133 0.10242 3 1PY -0.17953 0.00210 0.03244 0.17859 -0.24007 4 1PZ -0.09844 0.00663 0.00086 -0.00140 -0.21335 5 2 C 1S -0.26341 -0.00834 0.05092 0.28164 -0.21204 6 1PX -0.04705 -0.00921 0.00238 -0.00123 0.10245 7 1PY -0.17958 -0.00213 0.03246 0.17859 0.24017 8 1PZ 0.09836 0.00663 -0.00086 0.00154 -0.21323 9 3 C 1S -0.46847 -0.01453 0.01576 0.03388 0.36167 10 1PX 0.01118 -0.00110 -0.01768 -0.13700 0.00829 11 1PY 0.00240 0.00154 -0.00275 -0.01454 0.14443 12 1PZ -0.02429 -0.00542 0.04768 0.28349 -0.01762 13 4 C 1S -0.23706 0.00260 -0.05155 -0.35241 -0.14035 14 1PX 0.03678 -0.00138 0.00058 -0.01559 -0.08395 15 1PY -0.14265 -0.00207 -0.02807 -0.19320 0.16552 16 1PZ -0.07514 -0.00811 0.00960 0.03255 0.17362 17 5 C 1S 0.23704 0.00257 0.05156 0.35241 -0.14035 18 1PX -0.03676 -0.00137 -0.00054 0.01581 -0.08396 19 1PY -0.14269 0.00208 -0.02807 -0.19318 -0.16560 20 1PZ 0.07509 -0.00810 -0.00958 -0.03254 0.17353 21 6 C 1S 0.46847 -0.01451 -0.01573 -0.03388 0.36167 22 1PX -0.01115 -0.00111 0.01771 0.13718 0.00826 23 1PY 0.00239 -0.00154 -0.00274 -0.01440 -0.14442 24 1PZ 0.02432 -0.00540 -0.04768 -0.28341 -0.01770 25 7 H 1S 0.11285 0.00235 -0.03063 -0.17394 -0.15868 26 8 H 1S -0.11284 0.00233 0.03061 0.17394 -0.15868 27 9 H 1S -0.21452 -0.00579 0.00433 0.00299 0.25140 28 10 H 1S -0.10846 0.00062 -0.02825 -0.20241 -0.08880 29 11 H 1S 0.10844 0.00061 0.02825 0.20240 -0.08877 30 12 H 1S 0.21452 -0.00578 -0.00431 -0.00300 0.25140 31 13 H 1S 0.10924 0.00709 0.03650 0.20337 -0.08992 32 14 H 1S -0.10923 0.00712 -0.03652 -0.20336 -0.08988 33 15 C 1S -0.00004 0.48699 0.00000 0.00001 0.01463 34 1PX 0.00000 -0.05383 -0.00003 0.00000 -0.01522 35 1PY 0.00580 -0.00003 0.29338 -0.04964 -0.00001 36 1PZ 0.00000 0.11571 0.00005 -0.00002 -0.00990 37 16 C 1S 0.00636 0.20704 0.35290 -0.05648 0.00126 38 1PX 0.00431 0.07660 0.00539 0.00106 -0.00114 39 1PY -0.00502 0.21839 -0.25878 0.04132 0.00596 40 1PZ -0.00188 -0.14111 -0.01344 -0.00083 -0.00268 41 17 C 1S -0.00629 0.20704 -0.35289 0.05652 0.00129 42 1PX -0.00432 0.07664 -0.00534 -0.00110 -0.00114 43 1PY -0.00504 -0.21832 -0.25880 0.04127 -0.00594 44 1PZ 0.00187 -0.14119 0.01336 0.00083 -0.00268 45 18 H 1S -0.00002 0.25276 0.00000 -0.00001 -0.01193 46 19 H 1S 0.00841 0.07407 0.27248 -0.03989 -0.00102 47 20 H 1S -0.00839 0.07407 -0.27248 0.03988 -0.00100 48 21 H 1S -0.00002 0.25439 0.00000 0.00001 0.01472 49 22 O 1S 0.00947 -0.36202 0.13711 -0.02251 -0.00644 50 1PX -0.00392 -0.06759 -0.17780 0.03197 -0.00942 51 1PY -0.00207 -0.17297 -0.06405 0.01068 -0.00889 52 1PZ 0.00320 0.14488 0.35123 -0.05927 0.00351 53 23 O 1S -0.00949 -0.36201 -0.13712 0.02246 -0.00643 54 1PX 0.00395 -0.06763 0.17782 -0.03198 -0.00944 55 1PY -0.00209 0.17291 -0.06389 0.01069 0.00889 56 1PZ -0.00324 0.14494 -0.35125 0.05925 0.00355 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 -0.00029 0.01947 -0.03675 -0.23651 0.00625 2 1PX 0.02441 -0.12739 0.06322 0.08340 -0.03700 3 1PY 0.02282 -0.15537 0.11176 0.11180 -0.00250 4 1PZ -0.02814 0.22329 -0.18922 -0.17426 -0.01549 5 2 C 1S -0.00036 0.01949 -0.03672 0.23653 0.00532 6 1PX 0.02441 -0.12729 0.06316 -0.08396 -0.03664 7 1PY -0.02285 0.15527 -0.11165 0.11171 0.00208 8 1PZ -0.02818 0.22340 -0.18931 0.17404 -0.01626 9 3 C 1S -0.00337 0.02456 -0.01277 -0.23949 -0.00086 10 1PX 0.01351 -0.01753 -0.00870 -0.03858 -0.06599 11 1PY -0.04075 0.27824 -0.20980 -0.20337 0.00557 12 1PZ 0.00472 0.00331 -0.02788 0.08070 -0.02287 13 4 C 1S 0.00690 0.00574 -0.00698 0.18560 -0.00444 14 1PX 0.01825 0.06011 -0.08847 0.08723 -0.17256 15 1PY -0.02256 0.12490 -0.09071 0.06272 0.00352 16 1PZ 0.03374 -0.16194 0.12019 -0.18815 -0.09550 17 5 C 1S 0.00690 0.00574 -0.00697 -0.18562 -0.00368 18 1PX 0.01822 0.06017 -0.08849 -0.09059 -0.17212 19 1PY 0.02258 -0.12485 0.09062 0.06261 -0.00393 20 1PZ 0.03371 -0.16198 0.12022 0.18651 -0.09635 21 6 C 1S -0.00341 0.02456 -0.01276 0.23949 -0.00181 22 1PX 0.01349 -0.01759 -0.00862 0.03740 -0.06608 23 1PY 0.04078 -0.27825 0.20978 -0.20334 -0.00477 24 1PZ 0.00481 0.00312 -0.02780 -0.08134 -0.02267 25 7 H 1S -0.02890 0.20591 -0.16170 -0.27062 0.00327 26 8 H 1S -0.02895 0.20591 -0.16169 0.27062 0.00213 27 9 H 1S -0.02832 0.19263 -0.14243 -0.26278 0.00349 28 10 H 1S 0.00680 0.08059 -0.08797 0.17121 -0.10620 29 11 H 1S 0.00683 0.08044 -0.08784 -0.17306 -0.10553 30 12 H 1S -0.02837 0.19265 -0.14240 0.26279 0.00247 31 13 H 1S -0.03155 0.09940 -0.05911 -0.17576 0.11462 32 14 H 1S -0.03159 0.09925 -0.05896 0.17763 0.11397 33 15 C 1S -0.11940 -0.01096 0.01615 -0.00016 -0.14556 34 1PX 0.13099 0.34066 0.41446 0.00001 0.14142 35 1PY 0.00006 0.00001 0.00000 0.02919 -0.00001 36 1PZ -0.29713 0.13404 0.22217 -0.00046 -0.28760 37 16 C 1S -0.09837 -0.01494 0.00168 -0.01386 0.00790 38 1PX -0.12848 0.09209 0.15811 -0.01312 0.15686 39 1PY 0.28952 0.01421 -0.02540 0.00973 0.20709 40 1PZ 0.23231 0.09849 0.07948 0.02180 -0.25183 41 17 C 1S -0.09837 -0.01494 0.00168 0.01373 0.00782 42 1PX -0.12843 0.09209 0.15810 0.01339 0.15684 43 1PY -0.28962 -0.01422 0.02540 0.00933 -0.20703 44 1PZ 0.23223 0.09848 0.07949 -0.02209 -0.25178 45 18 H 1S -0.18111 0.19499 0.27115 -0.00035 -0.19257 46 19 H 1S -0.30055 -0.03203 0.01383 -0.02576 0.04026 47 20 H 1S -0.30056 -0.03203 0.01383 0.02573 0.04012 48 21 H 1S -0.17515 -0.21537 -0.24233 -0.00014 -0.20437 49 22 O 1S -0.18728 -0.02837 0.00171 -0.00635 0.15841 50 1PX 0.01273 0.22768 0.29199 -0.00902 -0.17735 51 1PY -0.32947 -0.03222 0.01853 -0.00883 0.01203 52 1PZ -0.04260 0.08448 0.13626 0.02815 0.37356 53 23 O 1S -0.18728 -0.02838 0.00171 0.00652 0.15837 54 1PX 0.01266 0.22768 0.29198 0.00856 -0.17740 55 1PY 0.32949 0.03224 -0.01852 -0.00858 -0.01214 56 1PZ -0.04248 0.08449 0.13627 -0.02758 0.37369 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 -0.00053 -0.00630 0.03078 0.00775 2 1PX -0.00075 0.10637 0.09166 0.14013 0.01619 3 1PY -0.00812 -0.00334 -0.34443 0.02475 0.02513 4 1PZ 0.01237 0.05287 -0.19321 -0.28752 -0.01116 5 2 C 1S -0.01840 0.00076 -0.00630 -0.03078 0.00776 6 1PX 0.00070 0.10580 0.09181 -0.13995 0.01622 7 1PY -0.00812 0.00388 0.34452 0.02463 -0.02514 8 1PZ -0.01241 0.05405 -0.19299 0.28761 -0.01128 9 3 C 1S 0.01438 -0.00097 -0.02388 -0.07355 -0.00367 10 1PX -0.00796 0.16310 -0.17763 0.00784 0.00479 11 1PY 0.02152 0.00233 -0.03152 0.46262 0.00141 12 1PZ -0.00738 0.08033 0.37042 -0.02787 0.01027 13 4 C 1S -0.02129 0.00004 0.00181 -0.04454 -0.01082 14 1PX -0.02071 0.43604 0.12125 0.07644 0.02888 15 1PY -0.00822 0.00098 -0.28911 0.01144 0.03218 16 1PZ 0.00430 0.20910 -0.24756 -0.16904 -0.01160 17 5 C 1S 0.02127 -0.00097 0.00181 0.04454 -0.01083 18 1PX 0.02048 0.43542 0.12103 -0.07684 0.02900 19 1PY -0.00825 -0.00024 0.28922 0.01137 -0.03216 20 1PZ -0.00440 0.21044 -0.24754 0.16884 -0.01162 21 6 C 1S -0.01438 0.00037 -0.02388 0.07354 -0.00370 22 1PX 0.00789 0.16318 -0.17793 -0.00775 0.00482 23 1PY 0.02152 -0.00339 0.03134 0.46261 -0.00157 24 1PZ 0.00736 0.08018 0.37029 0.02815 0.01028 25 7 H 1S 0.01849 0.00149 -0.03219 -0.20002 -0.01755 26 8 H 1S -0.01849 0.00317 -0.03220 0.20002 -0.01762 27 9 H 1S 0.02323 0.00031 -0.04386 0.30647 -0.00019 28 10 H 1S -0.02562 0.26932 0.03469 0.04729 0.02343 29 11 H 1S 0.02548 0.26847 0.03451 -0.04740 0.02348 30 12 H 1S -0.02323 0.00167 -0.04385 -0.30648 -0.00009 31 13 H 1S 0.00155 -0.26680 0.03458 -0.05406 0.00384 32 14 H 1S -0.00137 -0.26590 0.03440 0.05418 0.00385 33 15 C 1S 0.00001 -0.05000 0.00638 0.00002 0.07234 34 1PX -0.00004 0.09658 0.00007 0.00002 0.16122 35 1PY 0.37239 0.00019 0.00001 -0.00764 0.00007 36 1PZ 0.00007 -0.05320 0.00425 -0.00006 -0.37260 37 16 C 1S -0.18962 0.02330 0.00009 0.00473 -0.04134 38 1PX -0.15751 0.05977 0.00691 -0.00041 0.05144 39 1PY 0.13187 0.08386 -0.00655 -0.00177 -0.42556 40 1PZ 0.28925 -0.12121 0.00612 -0.00219 -0.08117 41 17 C 1S 0.18960 0.02349 0.00011 -0.00475 -0.04135 42 1PX 0.15745 0.05993 0.00690 0.00046 0.05134 43 1PY 0.13202 -0.08368 0.00656 -0.00162 0.42560 44 1PZ -0.28917 -0.12150 0.00610 0.00221 -0.08104 45 18 H 1S 0.00000 -0.02454 0.00018 -0.00002 -0.13484 46 19 H 1S -0.33102 0.02623 0.00224 0.00299 0.26193 47 20 H 1S 0.33101 0.02654 0.00226 -0.00291 0.26192 48 21 H 1S 0.00001 -0.09977 0.00419 -0.00001 -0.12190 49 22 O 1S -0.08017 0.07739 -0.00283 0.00353 -0.13943 50 1PX -0.15082 -0.04737 0.01266 0.00662 0.00989 51 1PY -0.12124 0.03901 -0.00167 0.01064 -0.33766 52 1PZ 0.33400 0.16371 0.00133 0.00074 -0.00282 53 23 O 1S 0.08014 0.07748 -0.00283 -0.00359 -0.13944 54 1PX 0.15086 -0.04725 0.01269 -0.00658 0.00985 55 1PY -0.12107 -0.03919 0.00166 0.01076 0.33769 56 1PZ -0.33409 0.16339 0.00132 -0.00075 -0.00270 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 -0.00078 -0.00092 0.00276 2 1PX -0.00129 0.10475 -0.01211 -0.09371 -0.02727 3 1PY -0.00004 0.26023 -0.01349 0.00060 -0.00160 4 1PZ 0.00595 -0.21472 0.02654 -0.05147 -0.01299 5 2 C 1S 0.00057 0.06451 -0.00086 0.00086 -0.00276 6 1PX 0.00131 0.10461 -0.02131 0.09200 0.02728 7 1PY -0.00005 -0.26013 0.01338 0.00128 -0.00182 8 1PZ -0.00598 -0.21490 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0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866647 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866637 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.797009 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.021468 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.021495 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867523 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 0.814847 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.814850 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.869915 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.396646 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.396648 Mulliken charges: 1 1 C -0.163042 2 C -0.163052 3 C -0.127555 4 C -0.254873 5 C -0.254882 6 C -0.127564 7 H 0.140022 8 H 0.140021 9 H 0.133931 10 H 0.138363 11 H 0.138385 12 H 0.133932 13 H 0.133353 14 H 0.133363 15 C 0.202991 16 C -0.021468 17 C -0.021495 18 H 0.132477 19 H 0.185153 20 H 0.185150 21 H 0.130085 22 O -0.396646 23 O -0.396648 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023020 2 C -0.023031 3 C 0.006376 4 C 0.016853 5 C 0.016855 6 C 0.006368 15 C 0.465553 16 C 0.163685 17 C 0.163655 22 O -0.396646 23 O -0.396648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7093 Y= 0.0002 Z= -0.9651 Tot= 1.1978 N-N= 3.607287399346D+02 E-N=-6.454705683389D+02 KE=-3.713612065882D+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 -0.953993 -0.994817 6 O -0.948975 -0.985811 7 O -0.881860 -0.795644 8 O -0.810620 -0.722672 9 O -0.798771 -0.821167 10 O -0.760232 -0.786402 11 O -0.656945 -0.597409 12 O -0.633785 -0.622468 13 O -0.627013 -0.593539 14 O -0.588648 -0.651772 15 O -0.578642 -0.479474 16 O -0.574407 -0.507425 17 O -0.573374 -0.582836 18 O -0.534260 -0.496546 19 O -0.510704 -0.533133 20 O -0.503300 -0.436537 21 O -0.490192 -0.324364 22 O -0.485268 -0.506573 23 O -0.462854 -0.440364 24 O -0.462759 -0.485070 25 O -0.457231 -0.317055 26 O -0.428376 -0.446913 27 O -0.417008 -0.443574 28 O -0.412677 -0.450065 29 O -0.321350 -0.379978 30 O -0.316963 -0.255735 31 V 0.022880 -0.301518 32 V 0.032189 -0.251490 33 V 0.054581 -0.180187 34 V 0.076582 -0.141256 35 V 0.082435 -0.261576 36 V 0.104518 -0.126047 37 V 0.145732 -0.211860 38 V 0.152717 -0.222087 39 V 0.157019 -0.099338 40 V 0.169962 -0.200894 41 V 0.170992 -0.218040 42 V 0.179717 -0.268847 43 V 0.182635 -0.196444 44 V 0.187451 -0.243367 45 V 0.194275 -0.268779 46 V 0.204925 -0.217731 47 V 0.206470 -0.247367 48 V 0.212130 -0.215999 49 V 0.216763 -0.259468 50 V 0.217194 -0.243577 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 -0.194119 56 V 0.242383 -0.226676 Total kinetic energy from orbitals=-3.713612065882D+01 1|1| IMPERIAL COLLEGE-CHWS-275|SP|RPM6|ZDO|C9H12O2|PTH115|13-Feb-2018| 0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||T itle Card Required||0,1|C,0,-1.33126934,0.32507739,0.|C,0,-1.33116034, 1.78693639,0.000572|C,0,-0.65593834,2.47727839,-0.930125|C,0,0.1456316 6,1.82821239,-2.018824|C,0,0.14638366,0.28515939,-2.018788|C,0,-0.6558 4034,-0.36463961,-0.93101|H,0,-1.90433934,-0.16961261,0.781025|H,0,-1. 90387734,2.28109939,0.782188|H,0,-0.65208134,3.56594839,-0.946758|H,0, 1.19288766,2.19176439,-1.946342|H,0,1.19390066,-0.07739261,-1.944917|H ,0,-0.65212934,-1.45329661,-0.948483|H,0,-0.22635134,-0.08040161,-2.99 8283|H,0,-0.22874734,2.19338839,-2.997848|C,0,-4.72071934,1.05608739,- 1.217359|C,0,-3.40197034,0.38390139,-2.963184|C,0,-3.40217134,1.729365 39,-2.962915|H,0,-4.28907534,1.05594539,-0.207327|H,0,-2.94673834,-0.3 9279761,-3.536498|H,0,-2.94720234,2.50643239,-3.535937|H,0,-5.81531334 ,1.05594139,-1.286491|O,0,-4.21602934,2.22317339,-1.931681|O,0,-4.2156 9134,-0.11056061,-1.932158||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0 561796|RMSD=2.555e-009|Dipole=0.3433197,0.0000891,-0.3227926|PG=C01 [X (C9H12O2)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 14:11:39 2018.