Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13296. 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 12-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Endo\SPEcalc.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 1.55736 -1.42109 0.62823 C 2.36159 -0.7711 -0.45796 C 2.35793 0.77195 -0.45988 C 1.55838 1.42083 0.63043 C 0.8833 0.73032 1.5611 C 0.88182 -0.73154 1.55927 H 1.56009 -2.50973 0.60984 H 3.40954 -1.13165 -0.38021 H 3.40473 1.1375 -0.39129 H 1.56323 2.50951 0.6147 H 0.31175 1.22435 2.34366 H 0.3076 -1.22636 2.33937 C -1.18801 -0.67211 -1.4034 C -1.1886 0.67336 -1.40295 H -0.73251 -1.44859 -1.97678 H -0.73393 1.45064 -1.97593 H 1.99277 -1.13849 -1.43822 H 1.97962 1.13528 -1.43811 C -2.50692 -0.00052 0.34254 O -2.0016 -1.16693 -0.37244 O -2.00255 1.1668 -0.37162 H -3.60151 -0.00095 0.27344 H -2.07525 -0.00069 1.35257 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557362 -1.421089 0.628226 2 6 0 2.361585 -0.771101 -0.457959 3 6 0 2.357929 0.771947 -0.459877 4 6 0 1.558383 1.420828 0.630425 5 6 0 0.883300 0.730322 1.561100 6 6 0 0.881815 -0.731535 1.559272 7 1 0 1.560089 -2.509733 0.609839 8 1 0 3.409542 -1.131649 -0.380212 9 1 0 3.404728 1.137495 -0.391293 10 1 0 1.563227 2.509508 0.614703 11 1 0 0.311748 1.224346 2.343658 12 1 0 0.307597 -1.226361 2.339366 13 6 0 -1.188014 -0.672105 -1.403396 14 6 0 -1.188601 0.673359 -1.402953 15 1 0 -0.732508 -1.448593 -1.976781 16 1 0 -0.733932 1.450636 -1.975925 17 1 0 1.992766 -1.138491 -1.438224 18 1 0 1.979622 1.135281 -1.438109 19 6 0 -2.506918 -0.000520 0.342544 20 8 0 -2.001598 -1.166932 -0.372439 21 8 0 -2.002551 1.166802 -0.371615 22 1 0 -3.601513 -0.000951 0.273436 23 1 0 -2.075252 -0.000691 1.352567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499686 0.000000 3 C 2.575710 1.543054 0.000000 4 C 2.841918 2.575707 1.499693 0.000000 5 C 2.439915 2.918252 2.502121 1.341153 0.000000 6 C 1.341154 2.502100 2.918276 2.439911 1.461859 7 H 1.088803 2.192129 3.542635 3.930615 3.443965 8 H 2.128684 1.110970 2.176216 3.311090 3.690193 9 H 3.316404 2.176081 1.110908 2.129125 3.214845 10 H 3.930625 3.542651 2.192120 1.088804 2.126845 11 H 3.390072 4.004085 3.500190 2.127880 1.087717 12 H 2.127870 3.500165 4.004105 3.390067 2.183058 13 C 3.496506 3.674684 3.943251 4.007430 3.878837 14 C 4.006584 3.947569 3.671102 3.498465 3.616853 15 H 3.468476 3.512724 4.096657 4.503252 4.458151 16 H 4.503158 4.101532 3.509790 3.471118 3.955356 17 H 2.130646 1.109920 2.177218 3.319354 3.703960 18 H 3.314072 2.177357 1.109985 2.130214 3.218877 19 C 4.314858 4.993688 4.990724 4.316223 3.675947 20 O 3.705688 4.381936 4.772041 4.513945 3.957371 21 O 4.513296 4.775836 4.379211 3.707946 3.500577 22 H 5.362524 6.056947 6.053930 5.364086 4.722964 23 H 3.967126 4.853561 4.851290 3.968061 3.054652 6 7 8 9 10 6 C 0.000000 7 H 2.126844 0.000000 8 H 3.211089 2.509939 0.000000 9 H 3.696359 4.207996 2.269176 0.000000 10 H 3.443965 5.019244 4.201995 2.507105 0.000000 11 H 2.183050 4.302073 4.750422 4.129652 2.491411 12 H 1.087716 2.491394 4.126395 4.757787 4.302068 13 C 3.614571 3.870667 4.732400 5.039076 4.665267 14 C 3.877516 4.662478 5.044499 4.726262 3.874911 15 H 3.952706 3.615608 4.450400 5.130141 5.258588 16 H 4.457592 5.256732 5.136426 4.442704 3.620705 17 H 3.222547 2.502414 1.768245 2.875728 4.207958 18 H 3.697901 4.201931 2.881456 1.768263 2.505179 19 C 3.674006 4.786245 6.066822 6.064747 4.789613 20 O 3.497878 3.931107 5.411261 5.876998 5.215231 21 O 3.956207 5.212731 5.879941 5.407394 3.935792 22 H 4.720949 5.748851 7.131664 7.129189 5.752687 23 H 3.053049 4.479134 5.862129 5.862311 4.481526 11 12 13 14 15 11 H 0.000000 12 H 2.450714 0.000000 13 C 4.459398 4.068454 0.000000 14 C 4.073294 4.455614 1.345464 0.000000 15 H 5.186643 4.445259 1.067328 2.244990 0.000000 16 H 4.450107 5.183901 2.244996 1.067324 2.899229 17 H 4.765653 4.137354 3.214979 3.661303 2.795233 18 H 4.134186 4.758397 3.647159 3.201913 3.784471 19 C 3.667374 3.662169 2.288851 2.288850 3.259557 20 O 4.294993 3.562275 1.403440 2.260441 2.064906 21 O 3.568193 4.291087 2.260447 1.403445 3.321123 22 H 4.593559 4.588119 3.014497 3.014485 3.923052 23 H 2.860200 2.855522 2.972090 2.972101 3.870909 16 17 18 19 20 16 H 0.000000 17 H 3.798366 0.000000 18 H 2.784254 2.273810 0.000000 19 C 3.259545 4.971244 4.958811 0.000000 20 O 3.321115 4.134205 4.720800 1.458446 0.000000 21 O 2.064889 4.734405 4.122633 1.458441 2.333734 22 H 3.922977 5.959844 5.947224 1.096775 2.082401 23 H 3.870962 5.062793 5.051763 1.098400 2.083552 21 22 23 21 O 0.000000 22 H 2.082407 0.000000 23 H 2.083538 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 1.601761 -1.421054 0.343876 2 6 0 2.195593 -0.771129 -0.870215 3 6 0 2.191630 0.771919 -0.871528 4 6 0 1.603128 1.420863 0.345689 5 6 0 1.108084 0.730411 1.383426 6 6 0 1.106310 -0.731446 1.381982 7 1 0 1.601121 -2.509699 0.325362 8 1 0 3.240271 -1.131670 -0.983842 9 1 0 3.233498 1.137473 -0.993997 10 1 0 1.605026 2.509542 0.329286 11 1 0 0.687968 1.224480 2.256654 12 1 0 0.683139 -1.226227 2.253328 13 6 0 -1.466621 -0.672195 -1.156056 14 6 0 -1.467135 0.673269 -1.155592 15 1 0 -1.122678 -1.448716 -1.802514 16 1 0 -1.123960 1.450513 -1.801581 17 1 0 1.655072 -1.138577 -1.767289 18 1 0 1.642139 1.135195 -1.764923 19 6 0 -2.446929 -0.000509 0.800133 20 8 0 -2.079680 -1.166963 0.005413 21 8 0 -2.080497 1.166771 0.006261 22 1 0 -3.535899 -0.000946 0.930737 23 1 0 -1.839201 -0.000620 1.715092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388507 0.7713265 0.7488729 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.026889008953 -2.685402466504 0.649831501425 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 4.149068624008 -1.457221835441 -1.644468667300 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 4.141580295225 1.458716062028 -1.646948473226 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 3.029472800121 2.685042596000 0.653257267414 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 2.093974592683 1.380277099577 2.614296349481 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 2.090622949182 -1.382232480676 2.611568179323 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 3.025679446678 -4.742643526148 0.614845825174 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 6.123223920446 -2.138546450571 -1.859192505584 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 6.110425232814 2.149513001747 -1.878383015530 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 3.033059323745 4.742347897186 0.622260322654 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 1.300072024789 2.313932690708 4.264458247227 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 1.290944750627 -2.317232857696 4.258173108316 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 -2.771512957933 -1.270264669804 -2.184629152567 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 C14 Shell 14 SP 6 bf 35 - 38 -2.772483887094 1.272293854891 -2.183751805349 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 H15 Shell 15 S 6 bf 39 - 39 -2.121554593021 -2.737676872372 -3.406257497732 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 H16 Shell 16 S 6 bf 40 - 40 -2.123976271622 2.741072015304 -3.404495632588 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 H17 Shell 17 S 6 bf 41 - 41 3.127633289644 -2.151599250489 -3.339692672582 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 3.103192306606 2.145207077489 -3.335221773231 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 C19 Shell 19 SP 6 bf 43 - 46 -4.624024900032 -0.000962277488 1.512032950554 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 O20 Shell 20 SP 6 bf 47 - 50 -3.930024982019 -2.205239714851 0.010228854336 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 O21 Shell 21 SP 6 bf 51 - 54 -3.931568917838 2.204878493251 0.011831632008 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 H22 Shell 22 S 6 bf 55 - 55 -6.681880909558 -0.001788307742 1.758838542049 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 -3.475586472971 -0.001170940108 3.241054262548 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 360.7290855691 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) = -0.561797419219E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 -0.46286 -0.46275 -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 0.19428 Alpha virt. eigenvalues -- 0.20492 0.20647 0.21213 0.21675 0.21721 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 0.00803 0.36477 -0.00435 -0.01917 0.07190 2 1PX -0.00264 -0.00076 0.00139 0.01303 -0.09918 3 1PY 0.00304 0.11731 0.00001 -0.00813 0.03212 4 1PZ 0.00025 0.00327 0.00017 -0.03474 0.20443 5 2 C 1S 0.00657 0.37396 -0.00220 0.05248 -0.38719 6 1PX -0.00215 -0.03580 0.00087 0.00080 -0.03468 7 1PY 0.00092 0.05366 0.00134 0.00921 -0.07166 8 1PZ 0.00112 0.07232 -0.00033 -0.01512 0.07084 9 3 C 1S 0.00660 0.37397 0.00219 0.05283 -0.38709 10 1PX -0.00215 -0.03531 -0.00087 0.00074 -0.03499 11 1PY -0.00091 -0.05371 0.00134 -0.00903 0.07166 12 1PZ 0.00112 0.07252 0.00031 -0.01509 0.07078 13 4 C 1S 0.00802 0.36478 0.00429 -0.01877 0.07207 14 1PX -0.00263 -0.00106 -0.00138 0.01300 -0.09884 15 1PY -0.00304 -0.11731 0.00002 0.00815 -0.03228 16 1PZ 0.00024 0.00302 -0.00019 -0.03477 0.20457 17 5 C 1S 0.01106 0.34784 0.00269 -0.07689 0.40378 18 1PX -0.00284 0.05149 -0.00063 0.00156 -0.00721 19 1PY -0.00208 -0.04413 0.00192 0.01382 -0.07108 20 1PZ -0.00296 -0.10802 -0.00120 -0.00333 0.01371 21 6 C 1S 0.01109 0.34784 -0.00277 -0.07710 0.40369 22 1PX -0.00285 0.05175 0.00063 0.00149 -0.00705 23 1PY 0.00207 0.04422 0.00192 -0.01367 0.07114 24 1PZ -0.00296 -0.10785 0.00122 -0.00329 0.01388 25 7 H 1S 0.00271 0.11666 -0.00227 -0.00423 0.01538 26 8 H 1S 0.00199 0.14335 -0.00080 0.02338 -0.18350 27 9 H 1S 0.00200 0.14324 0.00080 0.02358 -0.18370 28 10 H 1S 0.00271 0.11666 0.00225 -0.00405 0.01545 29 11 H 1S 0.00527 0.10446 0.00167 -0.03542 0.17668 30 12 H 1S 0.00530 0.10446 -0.00171 -0.03553 0.17664 31 13 C 1S 0.30206 0.00779 -0.15622 0.46105 0.07849 32 1PX -0.08437 0.01143 0.06784 0.02859 0.00490 33 1PY 0.07647 0.00207 0.11889 0.12817 0.02536 34 1PZ 0.16132 -0.00600 -0.12896 -0.06007 -0.00944 35 14 C 1S 0.30205 0.00784 0.15623 0.46107 0.07842 36 1PX -0.08431 0.01143 -0.06793 0.02870 0.00488 37 1PY -0.07665 -0.00203 0.11875 -0.12809 -0.02540 38 1PZ 0.16127 -0.00600 0.12905 -0.06017 -0.00942 39 15 H 1S 0.06510 0.00893 -0.06386 0.19027 0.02884 40 16 H 1S 0.06511 0.00897 0.06387 0.19031 0.02875 41 17 H 1S 0.00402 0.14399 -0.00195 0.03223 -0.18368 42 18 H 1S 0.00408 0.14413 0.00197 0.03252 -0.18338 43 19 C 1S 0.32723 -0.00994 0.00001 -0.41512 -0.06455 44 1PX 0.08504 0.00156 -0.00009 0.01495 0.00865 45 1PY 0.00009 0.00001 0.24489 0.00001 0.00003 46 1PZ -0.17703 0.00854 0.00008 -0.02360 0.00413 47 20 O 1S 0.47987 -0.01986 -0.62719 -0.14663 -0.03509 48 1PX 0.03641 0.00367 -0.03444 0.11762 0.02285 49 1PY 0.21687 -0.00590 -0.09026 -0.05694 -0.00857 50 1PZ -0.05998 -0.00033 0.05827 -0.23561 -0.03784 51 21 O 1S 0.47985 -0.01979 0.62721 -0.14666 -0.03499 52 1PX 0.03655 0.00367 0.03450 0.11759 0.02281 53 1PY -0.21679 0.00590 -0.09021 0.05720 0.00860 54 1PZ -0.06013 -0.00034 -0.05834 -0.23558 -0.03781 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 0.46848 -0.01447 -0.01565 -0.03389 0.36167 2 1PX -0.01107 -0.00113 0.01779 0.13762 0.00816 3 1PY 0.00239 -0.00154 -0.00275 -0.01435 -0.14442 4 1PZ 0.02438 -0.00535 -0.04768 -0.28320 -0.01776 5 2 C 1S 0.23700 0.00250 0.05159 0.35241 -0.14036 6 1PX -0.03677 -0.00135 -0.00044 0.01630 -0.08402 7 1PY -0.14270 0.00211 -0.02807 -0.19318 -0.16562 8 1PZ 0.07507 -0.00808 -0.00951 -0.03233 0.17348 9 3 C 1S -0.23708 0.00267 -0.05153 -0.35240 -0.14035 10 1PX 0.03677 -0.00139 0.00069 -0.01510 -0.08389 11 1PY -0.14263 -0.00204 -0.02807 -0.19321 0.16549 12 1PZ -0.07516 -0.00814 0.00968 0.03275 0.17367 13 4 C 1S -0.46846 -0.01457 0.01584 0.03387 0.36167 14 1PX 0.01126 -0.00107 -0.01760 -0.13655 0.00839 15 1PY 0.00240 0.00154 -0.00274 -0.01459 0.14444 16 1PZ -0.02424 -0.00548 0.04769 0.28371 -0.01756 17 5 C 1S -0.26339 -0.00842 0.05085 0.28164 -0.21205 18 1PX -0.04709 -0.00920 0.00245 -0.00095 0.10256 19 1PY -0.17961 -0.00217 0.03251 0.17858 0.24020 20 1PZ 0.09831 0.00663 -0.00089 0.00170 -0.21313 21 6 C 1S 0.26347 -0.00822 -0.05102 -0.28163 -0.21203 22 1PX 0.04701 -0.00922 -0.00229 0.00161 0.10230 23 1PY -0.17951 0.00206 0.03239 0.17859 -0.24004 24 1PZ -0.09850 0.00663 0.00084 -0.00124 -0.21345 25 7 H 1S 0.21452 -0.00576 -0.00426 -0.00300 0.25140 26 8 H 1S 0.10840 0.00056 0.02827 0.20238 -0.08868 27 9 H 1S -0.10851 0.00066 -0.02823 -0.20242 -0.08889 28 10 H 1S -0.21452 -0.00581 0.00439 0.00298 0.25140 29 11 H 1S -0.11283 0.00227 0.03056 0.17394 -0.15869 30 12 H 1S 0.11286 0.00241 -0.03067 -0.17394 -0.15867 31 13 C 1S 0.00655 0.20703 0.35292 -0.05637 0.00119 32 1PX 0.00431 0.07654 0.00545 0.00097 -0.00113 33 1PY -0.00497 0.21844 -0.25874 0.04146 0.00601 34 1PZ -0.00188 -0.14107 -0.01349 -0.00084 -0.00269 35 14 C 1S -0.00610 0.20705 -0.35286 0.05663 0.00136 36 1PX -0.00432 0.07670 -0.00528 -0.00119 -0.00115 37 1PY -0.00509 -0.21827 -0.25884 0.04114 -0.00589 38 1PZ 0.00186 -0.14123 0.01331 0.00082 -0.00268 39 15 H 1S 0.00848 0.07406 0.27247 -0.03992 -0.00105 40 16 H 1S -0.00832 0.07408 -0.27250 0.03985 -0.00096 41 17 H 1S 0.10925 0.00701 0.03644 0.20339 -0.09001 42 18 H 1S -0.10922 0.00721 -0.03657 -0.20333 -0.08979 43 19 C 1S -0.00025 0.48699 0.00003 0.00008 0.01463 44 1PX 0.00002 -0.05383 -0.00011 -0.00005 -0.01522 45 1PY 0.00580 -0.00007 0.29338 -0.04964 -0.00009 46 1PZ -0.00001 0.11572 0.00010 -0.00007 -0.00990 47 20 O 1S -0.00954 -0.36201 -0.13716 0.02234 -0.00641 48 1PX 0.00402 -0.06767 0.17782 -0.03203 -0.00948 49 1PY -0.00212 0.17287 -0.06375 0.01077 0.00890 50 1PZ -0.00336 0.14499 -0.35127 0.05922 0.00364 51 21 O 1S 0.00941 -0.36202 0.13708 -0.02263 -0.00646 52 1PX -0.00386 -0.06754 -0.17778 0.03192 -0.00938 53 1PY -0.00204 -0.17301 -0.06419 0.01061 -0.00888 54 1PZ 0.00308 0.14485 0.35122 -0.05930 0.00342 55 22 H 1S -0.00012 0.25439 0.00001 0.00007 0.01472 56 23 H 1S -0.00010 0.25276 0.00000 -0.00003 -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 -0.00352 0.02455 -0.01274 0.23943 -0.00424 2 1PX 0.01345 -0.01781 -0.00837 0.03437 -0.06619 3 1PY 0.04087 -0.27827 0.20973 -0.20331 -0.00272 4 1PZ 0.00498 0.00289 -0.02779 -0.08277 -0.02209 5 2 C 1S 0.00689 0.00577 -0.00696 -0.18562 -0.00177 6 1PX 0.01815 0.06027 -0.08853 -0.09899 -0.17070 7 1PY 0.02267 -0.12487 0.09052 0.06251 -0.00501 8 1PZ 0.03363 -0.16199 0.12021 0.18227 -0.09834 9 3 C 1S 0.00691 0.00571 -0.00700 0.18553 -0.00635 10 1PX 0.01832 0.06000 -0.08845 0.07877 -0.17336 11 1PY -0.02248 0.12487 -0.09081 0.06274 0.00244 12 1PZ 0.03382 -0.16193 0.12022 -0.19227 -0.09321 13 4 C 1S -0.00326 0.02457 -0.01279 -0.23945 0.00157 14 1PX 0.01356 -0.01731 -0.00895 -0.04161 -0.06564 15 1PY -0.04066 0.27821 -0.20986 -0.20331 0.00762 16 1PZ 0.00455 0.00355 -0.02789 0.07928 -0.02333 17 5 C 1S -0.00052 0.01952 -0.03664 0.23655 0.00293 18 1PX 0.02439 -0.12700 0.06300 -0.08531 -0.03564 19 1PY -0.02294 0.15527 -0.11155 0.11164 0.00101 20 1PZ -0.02824 0.22352 -0.18945 0.17336 -0.01818 21 6 C 1S -0.00013 0.01944 -0.03684 -0.23640 0.00864 22 1PX 0.02443 -0.12767 0.06337 0.08200 -0.03787 23 1PY 0.02273 -0.15536 0.11187 0.11182 -0.00357 24 1PZ -0.02808 0.22316 -0.18909 -0.17485 -0.01350 25 7 H 1S -0.02850 0.19266 -0.14233 0.26276 -0.00015 26 8 H 1S 0.00688 0.08006 -0.08751 -0.17768 -0.10365 27 9 H 1S 0.00675 0.08097 -0.08830 0.16652 -0.10770 28 10 H 1S -0.02819 0.19261 -0.14250 -0.26270 0.00611 29 11 H 1S -0.02906 0.20588 -0.16170 0.27056 -0.00077 30 12 H 1S -0.02879 0.20594 -0.16170 -0.27054 0.00617 31 13 C 1S -0.09837 -0.01494 0.00168 -0.01420 0.00808 32 1PX -0.12856 0.09209 0.15812 -0.01240 0.15696 33 1PY 0.28944 0.01421 -0.02537 0.01075 0.20710 34 1PZ 0.23235 0.09849 0.07945 0.02106 -0.25209 35 14 C 1S -0.09837 -0.01495 0.00168 0.01338 0.00768 36 1PX -0.12834 0.09210 0.15810 0.01411 0.15678 37 1PY -0.28970 -0.01422 0.02543 0.00831 -0.20709 38 1PZ 0.23220 0.09848 0.07950 -0.02283 -0.25166 39 15 H 1S -0.30054 -0.03202 0.01385 -0.02585 0.04055 40 16 H 1S -0.30057 -0.03204 0.01382 0.02564 0.03986 41 17 H 1S -0.03146 0.09979 -0.05948 -0.17101 0.11609 42 18 H 1S -0.03168 0.09885 -0.05860 0.18232 0.11213 43 19 C 1S -0.11940 -0.01096 0.01615 -0.00095 -0.14558 44 1PX 0.13098 0.34067 0.41446 0.00008 0.14146 45 1PY 0.00012 0.00006 0.00004 0.02919 -0.00022 46 1PZ -0.29713 0.13403 0.22215 -0.00282 -0.28761 47 20 O 1S -0.18728 -0.02838 0.00171 0.00697 0.15834 48 1PX 0.01255 0.22770 0.29197 0.00739 -0.17750 49 1PY 0.32951 0.03228 -0.01847 -0.00797 -0.01219 50 1PZ -0.04239 0.08451 0.13627 -0.02609 0.37405 51 21 O 1S -0.18728 -0.02837 0.00171 -0.00590 0.15852 52 1PX 0.01284 0.22769 0.29200 -0.01018 -0.17727 53 1PY -0.32945 -0.03218 0.01859 -0.00944 0.01204 54 1PZ -0.04269 0.08445 0.13624 0.02965 0.37338 55 22 H 1S -0.17515 -0.21537 -0.24232 -0.00085 -0.20442 56 23 H 1S -0.18111 0.19499 0.27115 -0.00211 -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 -0.01439 0.00373 -0.02389 0.07353 -0.00378 2 1PX 0.00772 0.16337 -0.17867 -0.00742 0.00488 3 1PY 0.02153 -0.00601 0.03124 0.46261 -0.00196 4 1PZ 0.00728 0.07979 0.36993 0.02845 0.01031 5 2 C 1S 0.02123 -0.00353 0.00180 0.04453 -0.01083 6 1PX 0.01992 0.43388 0.12053 -0.07784 0.02929 7 1PY -0.00836 0.00168 0.28926 0.01133 -0.03214 8 1PZ -0.00464 0.21379 -0.24775 0.16832 -0.01165 9 3 C 1S -0.02134 0.00260 0.00181 -0.04455 -0.01082 10 1PX -0.02128 0.43760 0.12174 0.07543 0.02859 11 1PY -0.00812 0.00290 -0.28906 0.01147 0.03220 12 1PZ 0.00408 0.20575 -0.24736 -0.16956 -0.01157 13 4 C 1S 0.01439 -0.00433 -0.02388 -0.07356 -0.00359 14 1PX -0.00814 0.16293 -0.17687 0.00818 0.00473 15 1PY 0.02153 -0.00029 -0.03163 0.46262 0.00102 16 1PZ -0.00746 0.08070 0.37078 -0.02757 0.01023 17 5 C 1S -0.01840 0.00399 -0.00630 -0.03078 0.00777 18 1PX 0.00056 0.10439 0.09225 -0.13950 0.01627 19 1PY -0.00815 0.00525 0.34455 0.02460 -0.02518 20 1PZ -0.01250 0.05701 -0.19275 0.28779 -0.01157 21 6 C 1S 0.01841 -0.00376 -0.00630 0.03079 0.00774 22 1PX -0.00090 0.10781 0.09121 0.14057 0.01614 23 1PY -0.00810 -0.00196 -0.34440 0.02477 0.02510 24 1PZ 0.01230 0.04991 -0.19346 -0.28734 -0.01087 25 7 H 1S -0.02325 0.00508 -0.04383 -0.30649 0.00016 26 8 H 1S 0.02512 0.26635 0.03406 -0.04766 0.02363 27 9 H 1S -0.02599 0.27148 0.03514 0.04703 0.02328 28 10 H 1S 0.02323 -0.00310 -0.04389 0.30647 -0.00044 29 11 H 1S -0.01852 0.00738 -0.03222 0.20000 -0.01779 30 12 H 1S 0.01848 -0.00272 -0.03217 -0.20003 -0.01738 31 13 C 1S -0.18966 0.02281 0.00005 0.00467 -0.04131 32 1PX -0.15765 0.05928 0.00691 -0.00026 0.05157 33 1PY 0.13166 0.08412 -0.00652 -0.00218 -0.42554 34 1PZ 0.28942 -0.12036 0.00618 -0.00215 -0.08123 35 14 C 1S 0.18956 0.02397 0.00015 -0.00481 -0.04137 36 1PX 0.15729 0.06024 0.00690 0.00060 0.05120 37 1PY 0.13222 -0.08320 0.00659 -0.00122 0.42562 38 1PZ -0.28900 -0.12208 0.00605 0.00225 -0.08099 39 15 H 1S -0.33106 0.02538 0.00219 0.00321 0.26193 40 16 H 1S 0.33097 0.02733 0.00231 -0.00269 0.26192 41 17 H 1S 0.00200 -0.26907 0.03503 -0.05375 0.00382 42 18 H 1S -0.00093 -0.26366 0.03394 0.05448 0.00387 43 19 C 1S 0.00007 -0.04992 0.00638 0.00013 0.07234 44 1PX -0.00021 0.09650 0.00007 0.00012 0.16121 45 1PY 0.37239 0.00114 0.00006 -0.00764 0.00014 46 1PZ 0.00021 -0.05306 0.00425 -0.00035 -0.37261 47 20 O 1S 0.08003 0.07761 -0.00281 -0.00373 -0.13947 48 1PX 0.15095 -0.04683 0.01275 -0.00645 0.00982 49 1PY -0.12089 -0.03953 0.00163 0.01107 0.33777 50 1PZ -0.33433 0.16237 0.00131 -0.00076 -0.00261 51 21 O 1S -0.08029 0.07709 -0.00285 0.00339 -0.13941 52 1PX -0.15071 -0.04759 0.01260 0.00674 0.00993 53 1PY -0.12141 0.03864 -0.00169 0.01033 -0.33758 54 1PZ 0.33377 0.16434 0.00134 0.00073 -0.00290 55 22 H 1S 0.00010 -0.09966 0.00419 -0.00005 -0.12190 56 23 H 1S 0.00006 -0.02444 0.00018 -0.00016 -0.13484 21 22 23 24 25 O O O O O Eigenvalues -- -0.49019 -0.48527 -0.46286 -0.46275 -0.45723 1 1 C 1S -0.00076 -0.01795 -0.00324 0.00065 0.00056 2 1PX 0.00606 -0.04490 0.05536 -0.19712 -0.06934 3 1PY -0.00627 -0.03115 -0.00434 0.00479 -0.00281 4 1PZ -0.00006 0.09657 0.01265 -0.09683 -0.02925 5 2 C 1S 0.00090 -0.09155 0.00351 0.00004 0.00045 6 1PX 0.01279 0.13973 0.11958 -0.39472 -0.15604 7 1PY -0.00123 -0.37563 0.02217 0.00873 0.00069 8 1PZ 0.00458 -0.27954 0.08363 -0.18486 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1PZ 0.00314 0.05496 0.00198 0.00494 0.01851 35 14 C 1S 0.01399 -0.00143 -0.00400 -0.00285 -0.04034 36 1PX 0.00169 -0.02921 0.00221 0.00743 -0.01249 37 1PY -0.01380 0.00372 0.00795 -0.00308 -0.03994 38 1PZ -0.00306 0.05498 -0.00204 0.00492 0.01913 39 15 H 1S 0.00607 0.04512 0.00200 0.00483 0.06177 40 16 H 1S -0.00589 0.04513 -0.00225 0.00481 0.06270 41 17 H 1S -0.04493 0.00568 0.04741 -0.00100 0.39169 42 18 H 1S 0.04737 0.00565 -0.05011 -0.00089 0.39182 43 19 C 1S -0.00008 -0.50586 -0.00016 0.04340 0.01080 44 1PX 0.00001 0.21406 0.00011 0.59386 -0.00434 45 1PY 0.00227 0.00018 -0.00057 0.00012 0.00006 46 1PZ -0.00010 -0.32498 -0.00004 0.30813 -0.00858 47 20 O 1S -0.00038 -0.03110 -0.00030 0.00150 -0.00057 48 1PX -0.00007 -0.03716 -0.00016 -0.06838 0.00657 49 1PY 0.00256 -0.00950 -0.00152 -0.00121 -0.00781 50 1PZ 0.00073 0.06101 0.00071 -0.03705 -0.01032 51 21 O 1S 0.00036 -0.03110 0.00029 0.00150 -0.00065 52 1PX 0.00009 -0.03718 0.00010 -0.06838 0.00655 53 1PY 0.00260 0.00944 -0.00156 0.00119 0.00805 54 1PZ -0.00072 0.06103 -0.00064 -0.03707 -0.01024 55 22 H 1S 0.00008 0.57362 0.00021 0.46985 -0.00939 56 23 H 1S 0.00012 0.48742 0.00009 -0.56173 0.00235 46 47 48 49 50 V V V V V Eigenvalues -- 0.20492 0.20647 0.21213 0.21675 0.21721 1 1 C 1S -0.00561 0.00117 0.35353 -0.06196 0.03090 2 1PX 0.00269 0.01255 -0.06416 -0.03315 -0.06115 3 1PY -0.00230 0.02691 0.19017 0.32356 -0.05321 4 1PZ 0.00678 -0.00113 0.13445 0.04974 -0.03204 5 2 C 1S 0.02606 -0.04309 -0.08311 -0.23325 0.00763 6 1PX -0.03619 -0.05476 0.04539 0.02450 0.42227 7 1PY -0.00142 0.02261 0.04885 0.09840 -0.01290 8 1PZ -0.02691 -0.01411 -0.09439 0.11696 0.20610 9 3 C 1S -0.02645 -0.04347 -0.08303 -0.22243 0.07404 10 1PX 0.03495 -0.05456 0.04243 -0.12138 -0.40648 11 1PY -0.00145 -0.02287 -0.04876 -0.09728 0.01982 12 1PZ 0.02616 -0.01304 -0.09590 0.04035 -0.23131 13 4 C 1S 0.00572 0.00138 0.35354 -0.06836 -0.01006 14 1PX -0.00243 0.01221 -0.06418 -0.01107 0.06964 15 1PY -0.00213 -0.02700 -0.19027 -0.32234 0.06152 16 1PZ -0.00683 -0.00100 0.13432 0.05732 0.01174 17 5 C 1S -0.00700 -0.01734 -0.09240 -0.19548 0.05989 18 1PX 0.00384 -0.00109 -0.18983 0.00234 -0.02988 19 1PY 0.00396 -0.00836 -0.06469 -0.10343 0.02331 20 1PZ 0.00025 -0.00399 0.39842 -0.02066 -0.01890 21 6 C 1S 0.00703 -0.01694 -0.09242 -0.20294 0.01116 22 1PX -0.00386 -0.00102 -0.19065 0.01307 0.02822 23 1PY 0.00396 0.00839 0.06434 0.10479 -0.01417 24 1PZ -0.00036 -0.00422 0.39804 -0.01326 0.02269 25 7 H 1S 0.00497 0.02263 -0.08472 0.33998 -0.07272 26 8 H 1S 0.01297 0.08486 0.02415 0.15534 -0.36498 27 9 H 1S -0.01131 0.08498 0.02628 0.27226 0.28822 28 10 H 1S -0.00520 0.02253 -0.08473 0.34404 -0.04703 29 11 H 1S 0.00525 0.02094 -0.28359 0.20536 -0.05239 30 12 H 1S -0.00518 0.02083 -0.28356 0.21036 -0.01949 31 13 C 1S 0.04781 -0.30719 0.00214 0.03403 0.00514 32 1PX 0.14100 -0.07780 0.00005 0.00738 0.00859 33 1PY -0.41109 0.30091 -0.00197 -0.03781 -0.02585 34 1PZ -0.26412 0.14300 0.00021 -0.02088 -0.02048 35 14 C 1S -0.05009 -0.30675 0.00207 0.03011 -0.01705 36 1PX -0.14121 -0.07636 -0.00002 0.00382 -0.01056 37 1PY -0.41361 -0.29786 0.00175 0.02636 -0.03780 38 1PZ 0.26489 0.14071 0.00037 -0.01240 0.02656 39 15 H 1S -0.47235 0.51168 -0.00262 -0.06743 -0.03746 40 16 H 1S 0.47611 0.50788 -0.00231 -0.05014 0.05932 41 17 H 1S -0.04898 -0.01743 0.02266 0.26679 0.34617 42 18 H 1S 0.04793 -0.01681 0.02038 0.13185 -0.41765 43 19 C 1S 0.00029 0.07478 -0.00682 0.00503 -0.00079 44 1PX 0.00001 0.00696 -0.00552 0.00802 -0.00136 45 1PY 0.05695 -0.00020 0.00001 0.00090 0.00504 46 1PZ -0.00011 -0.03395 -0.00814 0.01805 -0.00315 47 20 O 1S 0.02836 -0.00161 -0.00042 0.00095 0.00205 48 1PX 0.00187 0.04253 0.00061 -0.00560 0.00085 49 1PY 0.07038 -0.05146 -0.00020 0.00612 0.00380 50 1PZ -0.00226 -0.07929 0.00202 0.00658 0.00010 51 21 O 1S -0.02837 -0.00139 -0.00043 0.00017 -0.00223 52 1PX -0.00160 0.04249 0.00061 -0.00554 0.00118 53 1PY 0.07076 0.05100 0.00023 -0.00440 0.00572 54 1PZ 0.00170 -0.07929 0.00201 0.00613 -0.00253 55 22 H 1S -0.00013 -0.03250 0.00029 0.00136 -0.00025 56 23 H 1S -0.00009 -0.02321 0.01555 -0.02582 0.00444 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 -0.28421 -0.20176 -0.06728 -0.26149 -0.14631 2 1PX 0.07815 -0.02322 -0.07028 0.05401 0.03430 3 1PY -0.04752 0.26583 0.20637 0.22408 -0.29669 4 1PZ -0.17359 0.05120 0.14344 -0.10342 -0.07531 5 2 C 1S 0.22137 0.24291 0.24942 -0.25921 0.07094 6 1PX 0.07179 0.05622 0.07183 -0.07848 -0.04840 7 1PY -0.00264 -0.16062 -0.11666 -0.03988 0.04821 8 1PZ -0.04724 -0.10213 -0.11117 0.12950 0.10221 9 3 C 1S -0.22064 0.24302 -0.24912 0.25920 -0.07461 10 1PX -0.07078 0.05576 -0.07108 0.07769 0.04781 11 1PY -0.00263 0.16083 -0.11666 -0.03968 0.04607 12 1PZ 0.04775 -0.10238 0.11137 -0.12996 -0.10129 13 4 C 1S 0.28442 -0.20159 0.06700 0.26160 0.14367 14 1PX -0.07782 -0.02374 0.07051 -0.05340 -0.03266 15 1PY -0.04634 -0.26611 0.20632 0.22391 -0.29699 16 1PZ 0.17334 0.05109 -0.14329 0.10419 0.07030 17 5 C 1S -0.36069 0.05909 0.30045 0.04376 -0.07026 18 1PX -0.03286 -0.03881 -0.03920 -0.06958 -0.19463 19 1PY -0.12289 0.07245 -0.02771 -0.18880 0.15218 20 1PZ 0.06683 0.08116 0.07697 0.14868 0.40661 21 6 C 1S 0.36134 0.05965 -0.30017 -0.04412 0.07616 22 1PX 0.03271 -0.03913 0.03926 0.06935 0.19520 23 1PY -0.12316 -0.07259 -0.02788 -0.18841 0.14799 24 1PZ -0.06720 0.08095 -0.07686 -0.14902 -0.40519 25 7 H 1S 0.17196 0.37642 0.22342 0.34966 -0.14227 26 8 H 1S -0.21696 -0.23448 -0.24938 0.21337 0.01029 27 9 H 1S 0.21596 -0.23550 0.24962 -0.21326 -0.00801 28 10 H 1S -0.17329 0.37648 -0.22309 -0.34963 0.14409 29 11 H 1S 0.27147 -0.14546 -0.26939 -0.07881 -0.33906 30 12 H 1S -0.27193 -0.14591 0.26905 0.07921 0.33290 31 13 C 1S -0.00353 -0.01303 -0.00468 0.00406 -0.00004 32 1PX -0.00197 -0.00098 -0.00092 0.00094 0.00015 33 1PY 0.00971 0.01310 0.00835 -0.00821 -0.00050 34 1PZ 0.00747 0.00578 0.00647 -0.00744 -0.00027 35 14 C 1S 0.00378 -0.01310 0.00486 -0.00421 0.00017 36 1PX 0.00198 -0.00096 0.00090 -0.00090 -0.00014 37 1PY 0.00997 -0.01325 0.00854 -0.00838 -0.00037 38 1PZ -0.00756 0.00589 -0.00655 0.00750 0.00022 39 15 H 1S 0.01552 0.02475 0.01563 -0.01624 -0.00053 40 16 H 1S -0.01598 0.02502 -0.01601 0.01655 0.00026 41 17 H 1S -0.15071 -0.22588 -0.22580 0.19278 0.01266 42 18 H 1S 0.15040 -0.22509 0.22497 -0.19280 -0.00928 43 19 C 1S -0.00010 -0.00228 0.00002 0.00003 -0.00006 44 1PX -0.00007 -0.00287 0.00002 0.00001 -0.00004 45 1PY -0.00233 0.00001 -0.00044 0.00178 0.00082 46 1PZ -0.00008 -0.00618 0.00005 0.00001 -0.00006 47 20 O 1S -0.00064 0.00009 -0.00037 0.00053 0.00006 48 1PX 0.00022 0.00188 -0.00056 -0.00036 -0.00030 49 1PY -0.00157 -0.00131 -0.00044 0.00129 0.00031 50 1PZ -0.00047 -0.00304 -0.00117 0.00053 -0.00005 51 21 O 1S 0.00063 0.00009 0.00037 -0.00052 -0.00007 52 1PX -0.00024 0.00188 0.00053 0.00037 0.00029 53 1PY -0.00160 0.00133 -0.00047 0.00130 0.00030 54 1PZ 0.00057 -0.00306 0.00121 -0.00059 0.00010 55 22 H 1S 0.00001 -0.00013 0.00000 0.00000 0.00001 56 23 H 1S 0.00020 0.01002 -0.00009 -0.00004 0.00014 56 V Eigenvalues -- 0.24238 1 1 C 1S 0.14375 2 1PX -0.12007 3 1PY -0.01819 4 1PZ 0.24627 5 2 C 1S 0.20327 6 1PX 0.02758 7 1PY -0.12162 8 1PZ -0.04866 9 3 C 1S 0.20165 10 1PX 0.02767 11 1PY 0.12251 12 1PZ -0.05063 13 4 C 1S 0.14619 14 1PX -0.11988 15 1PY 0.01251 16 1PZ 0.24780 17 5 C 1S -0.32436 18 1PX 0.02170 19 1PY -0.24711 20 1PZ -0.04324 21 6 C 1S -0.32313 22 1PX 0.02602 23 1PY 0.25003 24 1PZ -0.04992 25 7 H 1S -0.10317 26 8 H 1S -0.15841 27 9 H 1S -0.15846 28 10 H 1S -0.10038 29 11 H 1S 0.33623 30 12 H 1S 0.34240 31 13 C 1S -0.00713 32 1PX 0.00031 33 1PY 0.00725 34 1PZ 0.00237 35 14 C 1S -0.00715 36 1PX 0.00033 37 1PY -0.00731 38 1PZ 0.00241 39 15 H 1S 0.01376 40 16 H 1S 0.01387 41 17 H 1S -0.15325 42 18 H 1S -0.15304 43 19 C 1S 0.01107 44 1PX 0.00701 45 1PY 0.00002 46 1PZ 0.01126 47 20 O 1S 0.00063 48 1PX -0.00027 49 1PY -0.00049 50 1PZ -0.00369 51 21 O 1S 0.00063 52 1PX -0.00026 53 1PY 0.00050 54 1PZ -0.00370 55 22 H 1S -0.00152 56 23 H 1S -0.02522 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0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.021413 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.021551 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.814840 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.814857 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866671 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866613 19 C 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 O 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 C 3.797009 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.396655 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.396638 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 -0.127572 2 C -0.254908 3 C -0.254848 4 C -0.127545 5 C -0.163063 6 C -0.163033 7 H 0.133935 8 H 0.138438 9 H 0.138310 10 H 0.133927 11 H 0.140022 12 H 0.140021 13 C -0.021413 14 C -0.021551 15 H 0.185160 16 H 0.185143 17 H 0.133329 18 H 0.133387 19 C 0.202991 20 O -0.396655 21 O -0.396638 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 0.006364 2 C 0.016860 3 C 0.016849 4 C 0.006382 5 C -0.023041 6 C -0.023012 13 C 0.163747 14 C 0.163592 19 C 0.465553 20 O -0.396655 21 O -0.396638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7093 Y= 0.0001 Z= -0.9652 Tot= 1.1978 N-N= 3.607290855691D+02 E-N=-6.454712662076D+02 KE=-3.713612369258D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176865 -1.008461 2 O -1.071745 -1.115337 3 O -1.066924 -0.858716 4 O -0.975834 -0.928205 5 O -0.953992 -0.994816 6 O -0.948974 -0.985810 7 O -0.881860 -0.795644 8 O -0.810620 -0.722673 9 O -0.798769 -0.821167 10 O -0.760231 -0.786401 11 O -0.656946 -0.597409 12 O -0.633785 -0.622467 13 O -0.627013 -0.593540 14 O -0.588654 -0.651760 15 O -0.578640 -0.479423 16 O -0.574407 -0.507426 17 O -0.573369 -0.582898 18 O -0.534259 -0.496547 19 O -0.510704 -0.533133 20 O -0.503300 -0.436537 21 O -0.490193 -0.324364 22 O -0.485268 -0.506574 23 O -0.462861 -0.443439 24 O -0.462752 -0.481993 25 O -0.457231 -0.317058 26 O -0.428376 -0.446913 27 O -0.417008 -0.443575 28 O -0.412677 -0.450065 29 O -0.321351 -0.379975 30 O -0.316963 -0.255737 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 0.104517 -0.126047 37 V 0.145732 -0.211860 38 V 0.152717 -0.222087 39 V 0.157019 -0.099339 40 V 0.169962 -0.200894 41 V 0.170991 -0.218041 42 V 0.179717 -0.268847 43 V 0.182634 -0.196445 44 V 0.187451 -0.243367 45 V 0.194275 -0.268777 46 V 0.204925 -0.217732 47 V 0.206470 -0.247366 48 V 0.212130 -0.215998 49 V 0.216749 -0.259039 50 V 0.217208 -0.244010 51 V 0.221946 -0.265445 52 V 0.228780 -0.257969 53 V 0.232440 -0.255523 54 V 0.236016 -0.236382 55 V 0.242284 -0.194121 56 V 0.242383 -0.226674 Total kinetic energy from orbitals=-3.713612369258D+01 1|1| IMPERIAL COLLEGE-CHWS-149|SP|RPM6|ZDO|C9H12O2|AMS1015|12-Feb-2018 |0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint|| Title Card Required||0,1|C,0,1.557362,-1.421089,0.628226|C,0,2.361585, -0.771101,-0.457959|C,0,2.357929,0.771947,-0.459877|C,0,1.558383,1.420 828,0.630425|C,0,0.8833,0.730322,1.5611|C,0,0.881815,-0.731535,1.55927 2|H,0,1.560089,-2.509733,0.609839|H,0,3.409542,-1.131649,-0.380212|H,0 ,3.404728,1.137495,-0.391293|H,0,1.563227,2.509508,0.614703|H,0,0.3117 48,1.224346,2.343658|H,0,0.307597,-1.226361,2.339366|C,0,-1.188014,-0. 672105,-1.403396|C,0,-1.188601,0.673359,-1.402953|H,0,-0.732508,-1.448 593,-1.976781|H,0,-0.733932,1.450636,-1.975925|H,0,1.992766,-1.138491, -1.438224|H,0,1.979622,1.135281,-1.438109|C,0,-2.506918,-0.00052,0.342 544|O,0,-2.001598,-1.166932,-0.372439|O,0,-2.002551,1.166802,-0.371615 |H,0,-3.601513,-0.000951,0.273436|H,0,-2.075252,-0.000691,1.352567||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0561797|RMSD=3.138e-009|Dipole= 0.3433132,0.0000447,-0.3227962|PG=C01 [X(C9H12O2)]||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 17:31:08 2018.