Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10480. 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 09-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 1.61797 -1.42123 0.51808 C 2.37877 -0.77111 -0.59894 C 2.37789 0.77199 -0.59876 C 1.61788 1.42098 0.51945 C 0.97917 0.73035 1.47534 C 0.97902 -0.73156 1.47451 H 1.62137 -2.50984 0.50057 H 3.42859 -1.13314 -0.56344 H 3.42734 1.13519 -0.56478 H 1.62147 2.50961 0.50316 H 0.43494 1.22394 2.27758 H 0.43436 -1.22597 2.27595 C -1.22124 -0.67232 -1.25367 C -1.22144 0.67298 -1.25341 H -0.74201 -1.44914 -1.807 H -0.74247 1.45016 -1.80646 H 1.97153 -1.13697 -1.56434 H 1.96875 1.13764 -1.56347 C -2.61015 -0.0002 0.43719 O -2.0733 -1.16676 -0.25362 O -2.07363 1.1668 -0.25315 H -3.70066 -0.00033 0.31873 H -2.22652 -0.00035 1.46596 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.617975 -1.421230 0.518075 2 6 0 2.378771 -0.771111 -0.598938 3 6 0 2.377885 0.771992 -0.598763 4 6 0 1.617879 1.420982 0.519445 5 6 0 0.979165 0.730348 1.475343 6 6 0 0.979021 -0.731561 1.474510 7 1 0 1.621375 -2.509839 0.500567 8 1 0 3.428592 -1.133136 -0.563442 9 1 0 3.427339 1.135186 -0.564776 10 1 0 1.621467 2.509611 0.503163 11 1 0 0.434943 1.223943 2.277582 12 1 0 0.434360 -1.225965 2.275954 13 6 0 -1.221244 -0.672316 -1.253674 14 6 0 -1.221439 0.672983 -1.253412 15 1 0 -0.742012 -1.449135 -1.806997 16 1 0 -0.742471 1.450160 -1.806458 17 1 0 1.971527 -1.136974 -1.564345 18 1 0 1.968754 1.137636 -1.563466 19 6 0 -2.610152 -0.000197 0.437186 20 8 0 -2.073304 -1.166765 -0.253621 21 8 0 -2.073628 1.166796 -0.253152 22 1 0 -3.700665 -0.000326 0.318734 23 1 0 -2.226523 -0.000349 1.465957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499728 0.000000 3 C 2.575852 1.543103 0.000000 4 C 2.842213 2.575851 1.499729 0.000000 5 C 2.440027 2.918205 2.502012 1.341145 0.000000 6 C 1.341145 2.502009 2.918210 2.440026 1.461910 7 H 1.088755 2.192200 3.542774 3.930868 3.444044 8 H 2.128618 1.111057 2.175947 3.312831 3.691736 9 H 3.313854 2.175920 1.111044 2.128700 3.212403 10 H 3.930871 3.542777 2.192197 1.088756 2.126842 11 H 3.390040 4.004132 3.500377 2.128193 1.087842 12 H 2.128193 3.500375 4.004137 3.390039 2.182877 13 C 3.429451 3.660403 3.933022 3.947970 3.775819 14 C 3.947932 3.933860 3.659714 3.429906 3.506003 15 H 3.313047 3.414442 4.015843 4.383947 4.299577 16 H 4.384067 4.016753 3.413951 3.313899 3.775232 17 H 2.131261 1.109826 2.177528 3.318191 3.702888 18 H 3.317176 2.177554 1.109836 2.131177 3.221728 19 C 4.461271 5.153370 5.152668 4.461251 3.807186 20 O 3.779657 4.482941 4.867339 4.573718 3.988224 21 O 4.573904 4.868152 4.482330 3.780045 3.535213 22 H 5.508778 6.196432 6.195728 5.508839 4.875699 23 H 4.206845 5.105546 5.104915 4.206601 3.287924 6 7 8 9 10 6 C 0.000000 7 H 2.126842 0.000000 8 H 3.211683 2.508678 0.000000 9 H 3.692924 4.205077 2.268322 0.000000 10 H 3.444045 5.019451 4.203921 2.508129 0.000000 11 H 2.182875 4.301922 4.752807 4.128112 2.491855 12 H 1.087844 2.491853 4.127495 4.754230 4.301922 13 C 3.505377 3.812393 4.723320 5.034974 4.614341 14 C 3.775755 4.613935 5.035962 4.722180 3.813250 15 H 3.774276 3.469229 4.363511 5.060169 5.156990 16 H 4.299790 5.156717 5.061253 4.362144 3.470589 17 H 3.222431 2.504242 1.767728 2.877714 4.206508 18 H 3.701724 4.205352 2.878816 1.767726 2.504771 19 C 3.806981 4.920178 6.225050 6.224494 4.920375 20 O 3.534478 4.002912 5.510716 5.971002 5.266858 21 O 3.988388 5.266762 5.971632 5.509877 4.003609 22 H 4.875447 5.886835 7.272400 7.271755 5.887179 23 H 3.287896 4.694234 6.114082 6.113875 4.694028 11 12 13 14 15 11 H 0.000000 12 H 2.449909 0.000000 13 C 4.336880 3.937744 0.000000 14 C 3.938918 4.336369 1.345299 0.000000 15 H 5.021390 4.254897 1.067369 2.244926 0.000000 16 H 4.256390 5.021221 2.244927 1.067368 2.899295 17 H 4.763971 4.137474 3.241328 3.683430 2.742192 18 H 4.136867 4.762574 3.680759 3.238729 3.754856 19 C 3.762735 3.761998 2.289066 2.289065 3.259713 20 O 4.291128 3.562392 1.403778 2.260515 2.065200 21 O 3.563819 4.290884 2.260517 1.403780 3.321254 22 H 4.737000 4.736173 3.011904 3.011901 3.920639 23 H 3.039906 3.039495 2.976327 2.976330 3.874917 16 17 18 19 20 16 H 0.000000 17 H 3.757349 0.000000 18 H 2.739974 2.274612 0.000000 19 C 3.259709 5.127395 5.124808 0.000000 20 O 3.321252 4.252005 4.833652 1.458184 0.000000 21 O 2.065195 4.836306 4.249544 1.458183 2.333561 22 H 3.920620 6.083725 6.081114 1.096927 2.082420 23 H 3.874930 5.300780 5.298374 1.097971 2.083495 21 22 23 21 O 0.000000 22 H 2.082421 0.000000 23 H 2.083493 1.867944 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 -1.617404 1.421179 0.359786 2 6 0 -2.261403 0.771151 -0.828454 3 6 0 -2.260515 -0.771952 -0.828323 4 6 0 -1.617402 -1.421034 0.360914 5 6 0 -1.078578 -0.730479 1.376529 6 6 0 -1.078374 0.731431 1.375840 7 1 0 -1.619035 2.509789 0.342117 8 1 0 -3.309442 1.133165 -0.899210 9 1 0 -3.308024 -1.135156 -0.900605 10 1 0 -1.619309 -2.509661 0.344259 11 1 0 -0.618213 -1.224140 2.229620 12 1 0 -0.617507 1.225769 2.228269 13 6 0 1.386352 0.672439 -1.116010 14 6 0 1.386541 -0.672860 -1.115845 15 1 0 0.965483 1.449303 -1.714866 16 1 0 0.965932 -1.449992 -1.714532 17 1 0 -1.758680 1.137102 -1.747728 18 1 0 -1.755975 -1.137509 -1.746769 19 6 0 2.597272 0.000182 0.706507 20 8 0 2.132971 1.166807 -0.034921 21 8 0 2.133282 -1.166754 -0.034622 22 1 0 3.694172 0.000329 0.698874 23 1 0 2.111634 0.000243 1.691238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7849507 0.7560088 0.7264962 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.056450176465 2.685638165464 0.679896862940 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 -4.273432335056 1.457263673885 -1.565551426581 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 -4.271753986487 -1.458777244030 -1.565302948683 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 -3.056446343732 -2.685364858860 0.682029296159 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 -2.038217178884 -1.380405176075 2.601263219804 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 -2.037830884444 1.382203784222 2.599960549055 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 -3.059532000190 4.742814321651 0.646508348616 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 -6.253939544729 2.141371849323 -1.699260074662 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 -6.251259617658 -2.145133785180 -1.701897002247 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 -3.060049789369 -4.742571813679 0.650556148898 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 -1.168252434657 -2.313289019171 4.213370593135 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 -1.166919739722 2.316367203327 4.210818466417 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 2.619825344343 1.270725294728 -2.108952376427 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 2.620182404477 -1.271521129471 -2.108640558333 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 1.824499238935 2.738785362337 -3.240627779296 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 1.825346487971 -2.740088586858 -3.239996145695 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 -3.323424352277 2.148810554142 -3.302727626099 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 -3.318311064383 -2.149580384075 -3.300914627689 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 4.908132484403 0.000344355979 1.335104100498 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 4.030731034793 2.204944852147 -0.065990189783 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 4.031319414577 -2.204845803491 -0.065425703573 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 6.980973916021 0.000622421641 1.320679875261 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 3.990409336182 0.000458292237 3.195976659617 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 360.0432974893 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) = -0.562143056324E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 -1.07231 -1.06690 -0.97550 -0.95466 Alpha occ. eigenvalues -- -0.94944 -0.88193 -0.81039 -0.79929 -0.76055 Alpha occ. eigenvalues -- -0.65682 -0.63338 -0.62802 -0.58897 -0.57919 Alpha occ. eigenvalues -- -0.57425 -0.57348 -0.53473 -0.51118 -0.50320 Alpha occ. eigenvalues -- -0.49023 -0.48569 -0.46313 -0.46306 -0.45757 Alpha occ. eigenvalues -- -0.42881 -0.41744 -0.41298 -0.32194 -0.31691 Alpha virt. eigenvalues -- 0.02226 0.03271 0.05443 0.07641 0.08210 Alpha virt. eigenvalues -- 0.10444 0.14516 0.15218 0.15699 0.17045 Alpha virt. eigenvalues -- 0.17056 0.17933 0.18221 0.18677 0.19355 Alpha virt. eigenvalues -- 0.20543 0.20700 0.21187 0.21635 0.21652 Alpha virt. eigenvalues -- 0.22156 0.22831 0.23204 0.23559 0.24204 Alpha virt. eigenvalues -- 0.24205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17686 -1.07231 -1.06690 -0.97550 -0.95466 1 1 C 1S 0.00760 0.36457 -0.00462 -0.02110 0.07288 2 1PX 0.00257 0.00103 -0.00146 -0.00945 0.10838 3 1PY -0.00283 -0.11733 -0.00004 0.00830 -0.03246 4 1PZ 0.00007 0.00293 0.00021 -0.02760 0.20116 5 2 C 1S 0.00616 0.37424 -0.00226 0.03437 -0.38900 6 1PX 0.00206 0.03879 -0.00090 -0.00010 0.03790 7 1PY -0.00083 -0.05373 -0.00141 -0.00601 0.07206 8 1PZ 0.00100 0.07066 -0.00034 -0.01382 0.06995 9 3 C 1S 0.00616 0.37424 0.00230 0.03443 -0.38903 10 1PX 0.00206 0.03869 0.00091 -0.00009 0.03797 11 1PY 0.00083 0.05378 -0.00140 0.00598 -0.07199 12 1PZ 0.00100 0.07067 0.00034 -0.01382 0.06996 13 4 C 1S 0.00760 0.36457 0.00464 -0.02106 0.07283 14 1PX 0.00257 0.00106 0.00145 -0.00945 0.10831 15 1PY 0.00283 0.11733 -0.00003 -0.00832 0.03262 16 1PZ 0.00006 0.00282 -0.00022 -0.02761 0.20117 17 5 C 1S 0.01018 0.34732 0.00293 -0.06567 0.40618 18 1PX 0.00251 -0.05613 0.00058 0.00166 0.00783 19 1PY 0.00184 0.04407 -0.00205 -0.01122 0.07155 20 1PZ -0.00309 -0.10579 -0.00132 -0.00166 0.01312 21 6 C 1S 0.01018 0.34732 -0.00291 -0.06569 0.40621 22 1PX 0.00251 -0.05617 -0.00059 0.00167 0.00781 23 1PY -0.00184 -0.04416 -0.00206 0.01120 -0.07152 24 1PZ -0.00309 -0.10573 0.00131 -0.00167 0.01318 25 7 H 1S 0.00261 0.11659 -0.00241 -0.00501 0.01566 26 8 H 1S 0.00186 0.14339 -0.00083 0.01503 -0.18434 27 9 H 1S 0.00187 0.14337 0.00084 0.01507 -0.18440 28 10 H 1S 0.00261 0.11659 0.00242 -0.00500 0.01563 29 11 H 1S 0.00479 0.10407 0.00179 -0.02911 0.17751 30 12 H 1S 0.00480 0.10407 -0.00179 -0.02912 0.17752 31 13 C 1S 0.30152 0.01331 -0.15586 0.46323 0.05923 32 1PX 0.10291 -0.01325 -0.08258 -0.03512 -0.00453 33 1PY -0.07647 -0.00311 -0.11856 -0.12859 -0.01889 34 1PZ 0.15001 -0.00522 -0.11988 -0.05564 -0.00417 35 14 C 1S 0.30152 0.01330 0.15586 0.46323 0.05921 36 1PX 0.10289 -0.01326 0.08261 -0.03516 -0.00452 37 1PY 0.07653 0.00312 -0.11851 0.12856 0.01891 38 1PZ 0.15000 -0.00524 0.11991 -0.05567 -0.00417 39 15 H 1S 0.06491 0.01228 -0.06366 0.19072 0.02039 40 16 H 1S 0.06491 0.01228 0.06366 0.19073 0.02037 41 17 H 1S 0.00373 0.14428 -0.00195 0.02435 -0.18494 42 18 H 1S 0.00374 0.14431 0.00197 0.02440 -0.18491 43 19 C 1S 0.32795 -0.01425 0.00000 -0.41817 -0.05407 44 1PX -0.10641 0.00017 0.00003 -0.01800 -0.00651 45 1PY -0.00003 0.00001 -0.24540 0.00000 -0.00001 46 1PZ -0.16524 0.00711 0.00003 -0.02219 0.00257 47 20 O 1S 0.47999 -0.02001 -0.62734 -0.14627 -0.02551 48 1PX -0.04253 -0.00486 0.04045 -0.14662 -0.02227 49 1PY -0.21703 0.00630 0.09034 0.05739 0.00744 50 1PZ -0.05530 -0.00225 0.05370 -0.22123 -0.02792 51 21 O 1S 0.47998 -0.02007 0.62734 -0.14628 -0.02549 52 1PX -0.04259 -0.00485 -0.04048 -0.14660 -0.02226 53 1PY 0.21700 -0.00631 0.09032 -0.05749 -0.00745 54 1PZ -0.05536 -0.00224 -0.05372 -0.22122 -0.02791 55 22 H 1S 0.10011 -0.00604 0.00000 -0.19187 -0.02688 56 23 H 1S 0.10183 -0.00053 0.00000 -0.18914 -0.01620 6 7 8 9 10 O O O O O Eigenvalues -- -0.94944 -0.88193 -0.81039 -0.79929 -0.76055 1 1 C 1S -0.46840 -0.01115 -0.01803 -0.03413 0.36178 2 1PX -0.01222 0.00229 -0.01787 -0.14958 -0.00896 3 1PY 0.00246 0.00117 0.00280 0.01436 0.14497 4 1PZ -0.02361 -0.00322 -0.04598 -0.27748 -0.01792 5 2 C 1S -0.23727 -0.00236 0.04821 0.35286 -0.14003 6 1PX -0.04005 0.00248 0.00042 -0.01723 0.09149 7 1PY -0.14278 -0.00065 0.02618 0.19339 0.16589 8 1PZ -0.07333 -0.00622 -0.01004 -0.03207 0.16963 9 3 C 1S 0.23721 -0.00233 -0.04819 -0.35285 -0.14003 10 1PX 0.04008 0.00249 -0.00047 0.01696 0.09150 11 1PY -0.14273 0.00064 0.02618 0.19342 -0.16576 12 1PZ 0.07343 -0.00624 0.01006 0.03206 0.16976 13 4 C 1S 0.46840 -0.01118 0.01808 0.03412 0.36178 14 1PX 0.01227 0.00228 0.01784 0.14938 -0.00898 15 1PY 0.00248 -0.00118 0.00282 0.01459 -0.14499 16 1PZ 0.02361 -0.00323 0.04598 0.27758 -0.01780 17 5 C 1S 0.26327 -0.00506 0.05063 0.28176 -0.21256 18 1PX -0.05113 0.00737 -0.00355 0.00138 -0.11093 19 1PY -0.17941 0.00180 -0.03229 -0.17862 -0.24048 20 1PZ -0.09632 0.00422 -0.00102 0.00117 -0.20821 21 6 C 1S -0.26322 -0.00502 -0.05067 -0.28176 -0.21256 22 1PX 0.05115 0.00737 0.00352 -0.00147 -0.11093 23 1PY -0.17934 -0.00177 -0.03226 -0.17862 0.24031 24 1PZ 0.09646 0.00422 0.00102 -0.00097 -0.20841 25 7 H 1S -0.21449 -0.00441 -0.00523 -0.00313 0.25180 26 8 H 1S -0.10850 -0.00218 0.02626 0.20251 -0.08852 27 9 H 1S 0.10849 -0.00216 -0.02625 -0.20251 -0.08856 28 10 H 1S 0.21449 -0.00443 0.00526 0.00313 0.25180 29 11 H 1S 0.11256 0.00214 0.02989 0.17367 -0.15845 30 12 H 1S -0.11254 0.00216 -0.02992 -0.17367 -0.15845 31 13 C 1S -0.00816 0.20894 0.35304 -0.05428 0.00115 32 1PX 0.00528 -0.09241 -0.00675 -0.00094 -0.00015 33 1PY -0.00644 -0.21863 0.25894 -0.03974 -0.00192 34 1PZ 0.00184 -0.13131 -0.01201 -0.00146 -0.00289 35 14 C 1S 0.00813 0.20894 -0.35303 0.05433 0.00120 36 1PX -0.00528 -0.09247 0.00668 0.00099 -0.00014 37 1PY -0.00644 0.21857 0.25896 -0.03967 0.00189 38 1PZ -0.00184 -0.13136 0.01195 0.00147 -0.00288 39 15 H 1S -0.01082 0.07482 0.27222 -0.03763 0.00124 40 16 H 1S 0.01081 0.07482 -0.27223 0.03761 0.00126 41 17 H 1S -0.10944 0.00463 0.03500 0.20393 -0.08981 42 18 H 1S 0.10941 0.00466 -0.03503 -0.20392 -0.08977 43 19 C 1S 0.00003 0.48538 0.00000 0.00000 0.01092 44 1PX 0.00000 0.06805 0.00004 0.00000 0.01075 45 1PY 0.00709 0.00003 -0.29404 0.04835 0.00002 46 1PZ 0.00000 0.10846 0.00004 -0.00001 -0.00714 47 20 O 1S 0.01056 -0.36305 -0.13636 0.02158 -0.00342 48 1PX 0.00488 0.08451 -0.21952 0.03783 0.00730 49 1PY -0.00240 -0.17261 0.06405 -0.01034 -0.00492 50 1PZ 0.00391 0.13416 -0.32798 0.05328 0.00134 51 21 O 1S -0.01056 -0.36305 0.13634 -0.02163 -0.00344 52 1PX -0.00486 0.08446 0.21950 -0.03782 0.00727 53 1PY -0.00239 0.17267 0.06420 -0.01032 0.00491 54 1PZ -0.00388 0.13411 0.32796 -0.05331 0.00129 55 22 H 1S 0.00001 0.25360 0.00000 0.00000 0.01120 56 23 H 1S 0.00001 0.25271 0.00000 0.00000 -0.00719 11 12 13 14 15 O O O O O Eigenvalues -- -0.65682 -0.63338 -0.62802 -0.58897 -0.57919 1 1 C 1S -0.00031 -0.02413 0.01285 -0.23959 -0.00173 2 1PX 0.01616 -0.01673 -0.00648 0.04097 0.08075 3 1PY 0.03499 -0.28972 0.19483 -0.20468 0.00300 4 1PZ -0.00576 -0.00624 0.02470 0.08072 -0.03755 5 2 C 1S -0.00740 -0.00628 0.00605 0.18574 -0.00376 6 1PX 0.02133 0.07491 -0.08447 -0.09904 0.21125 7 1PY 0.01939 -0.12932 0.08492 0.06246 0.00469 8 1PZ -0.03607 0.16697 -0.10760 -0.18254 -0.12327 9 3 C 1S -0.00739 -0.00628 0.00605 -0.18572 -0.00484 10 1PX 0.02137 0.07484 -0.08444 0.09510 0.21193 11 1PY -0.01937 0.12944 -0.08504 0.06262 -0.00411 12 1PZ -0.03611 0.16691 -0.10755 0.18464 -0.12209 13 4 C 1S -0.00038 -0.02412 0.01286 0.23959 -0.00035 14 1PX 0.01620 -0.01669 -0.00654 -0.04234 0.08062 15 1PY -0.03494 0.28970 -0.19484 -0.20475 -0.00416 16 1PZ -0.00564 -0.00652 0.02483 -0.07985 -0.03783 17 5 C 1S 0.00227 -0.02419 0.03289 -0.23718 0.00326 18 1PX 0.02482 -0.13872 0.06721 -0.09099 0.04803 19 1PY -0.01811 0.16040 -0.10318 0.11193 0.00026 20 1PZ 0.02418 -0.22961 0.17137 -0.16943 -0.02508 21 6 C 1S 0.00217 -0.02417 0.03293 0.23716 0.00460 22 1PX 0.02482 -0.13882 0.06726 0.09032 0.04860 23 1PY 0.01808 -0.16057 0.10334 0.11208 0.00033 24 1PZ 0.02413 -0.22943 0.17125 0.16972 -0.02400 25 7 H 1S 0.02307 -0.19988 0.13267 -0.26378 0.00143 26 8 H 1S -0.01049 -0.08675 0.07981 0.17317 -0.13292 27 9 H 1S -0.01046 -0.08695 0.07995 -0.17093 -0.13388 28 10 H 1S 0.02300 -0.19986 0.13270 0.26378 0.00291 29 11 H 1S 0.02640 -0.21561 0.14875 -0.27011 0.00052 30 12 H 1S 0.02633 -0.21561 0.14875 0.27012 0.00216 31 13 C 1S 0.09873 0.01379 -0.00036 0.01021 0.00461 32 1PX -0.15589 0.07436 0.15011 -0.01166 -0.17584 33 1PY 0.28905 0.01378 -0.01956 0.00720 -0.19618 34 1PZ -0.21450 -0.09855 -0.10418 -0.01465 -0.21913 35 14 C 1S 0.09873 0.01379 -0.00036 -0.01002 0.00460 36 1PX -0.15581 0.07436 0.15011 0.01206 -0.17588 37 1PY -0.28914 -0.01379 0.01957 0.00666 0.19609 38 1PZ -0.21444 -0.09855 -0.10419 0.01500 -0.21917 39 15 H 1S 0.30031 0.02818 -0.00889 0.01912 0.03806 40 16 H 1S 0.30031 0.02818 -0.00888 -0.01907 0.03803 41 17 H 1S 0.03312 -0.10277 0.05585 0.17606 0.13954 42 18 H 1S 0.03318 -0.10259 0.05569 -0.17829 0.13861 43 19 C 1S 0.11915 0.00958 -0.01184 0.00021 -0.13873 44 1PX 0.16661 0.29876 0.40477 0.00014 -0.16568 45 1PY 0.00005 0.00002 0.00001 0.02173 -0.00004 46 1PZ 0.28043 -0.16000 -0.28005 0.00060 -0.26514 47 20 O 1S 0.18758 0.02617 -0.00008 -0.00499 0.14816 48 1PX 0.01657 0.19857 0.28411 0.00787 0.21382 49 1PY 0.33042 0.03187 -0.01391 -0.00628 0.00513 50 1PZ 0.04091 -0.10593 -0.17714 0.01999 0.33167 51 21 O 1S 0.18758 0.02617 -0.00008 0.00476 0.14817 52 1PX 0.01668 0.19857 0.28412 -0.00855 0.21382 53 1PY -0.33040 -0.03184 0.01394 -0.00663 -0.00499 54 1PZ 0.04100 -0.10591 -0.17713 -0.02072 0.33165 55 22 H 1S 0.17453 0.20009 0.25854 0.00022 -0.19296 56 23 H 1S 0.18274 -0.17807 -0.28162 0.00045 -0.19180 16 17 18 19 20 O O O O O Eigenvalues -- -0.57425 -0.57348 -0.53473 -0.51118 -0.50320 1 1 C 1S 0.00868 -0.00012 -0.02362 -0.07407 0.00427 2 1PX 0.01097 0.15232 0.19389 -0.00835 0.00292 3 1PY 0.01750 -0.00457 -0.03112 0.46247 0.00036 4 1PZ -0.00707 -0.08316 0.36249 -0.02687 -0.01097 5 2 C 1S -0.01845 0.00153 0.00171 -0.04425 0.01048 6 1PX 0.02036 0.40629 -0.13134 -0.08457 0.03356 7 1PY -0.00751 -0.00116 -0.28934 0.01139 -0.02694 8 1PZ -0.00134 -0.21793 -0.24222 -0.16658 0.00574 9 3 C 1S 0.01847 0.00048 0.00171 0.04425 0.01049 10 1PX -0.02174 0.40696 -0.13162 0.08411 0.03344 11 1PY -0.00746 0.00192 0.28915 0.01151 0.02697 12 1PZ 0.00206 -0.21649 -0.24230 0.16683 0.00575 13 4 C 1S -0.00869 0.00131 -0.02362 0.07407 0.00425 14 1PX -0.01146 0.15220 0.19354 0.00841 0.00290 15 1PY 0.01749 0.00346 0.03142 0.46249 -0.00048 16 1PZ 0.00733 -0.08330 0.36266 0.02645 -0.01096 17 5 C 1S 0.01394 -0.00126 -0.00649 0.03006 -0.00613 18 1PX -0.00183 0.09827 -0.09986 -0.15203 0.01470 19 1PY -0.00607 0.00376 -0.34433 0.02509 -0.02149 20 1PZ 0.00945 -0.05724 -0.18915 -0.28108 0.01200 21 6 C 1S -0.01394 0.00010 -0.00649 -0.03006 -0.00612 22 1PX 0.00151 0.09895 -0.09972 0.15223 0.01468 23 1PY -0.00606 -0.00320 0.34418 0.02529 0.02149 24 1PZ -0.00925 -0.05602 -0.18948 0.28097 0.01190 25 7 H 1S 0.01773 -0.00248 -0.04358 0.30594 0.00165 26 8 H 1S -0.02351 -0.25637 0.03414 0.04779 -0.02511 27 9 H 1S 0.02438 -0.25722 0.03435 -0.04766 -0.02504 28 10 H 1S -0.01772 -0.00105 -0.04359 -0.30593 0.00172 29 11 H 1S 0.01319 -0.00389 -0.03267 -0.20011 0.01694 30 12 H 1S -0.01317 -0.00210 -0.03266 0.20012 0.01690 31 13 C 1S 0.19055 -0.02634 0.00042 -0.00503 0.04083 32 1PX -0.19063 0.08985 -0.00445 0.00011 0.06214 33 1PY 0.13234 0.10562 0.00252 -0.00196 -0.42691 34 1PZ -0.26869 0.13997 0.00412 0.00231 0.07437 35 14 C 1S -0.19045 -0.02709 0.00045 0.00505 0.04085 36 1PX 0.19021 0.09062 -0.00446 -0.00008 0.06201 37 1PY 0.13289 -0.10504 -0.00254 -0.00184 0.42695 38 1PZ 0.26811 0.14104 0.00409 -0.00232 0.07428 39 15 H 1S 0.33158 -0.03031 0.00071 -0.00299 -0.26280 40 16 H 1S -0.33146 -0.03161 0.00074 0.00293 -0.26279 41 17 H 1S 0.00294 0.25362 0.03495 0.05506 0.00112 42 18 H 1S -0.00384 0.25263 0.03474 -0.05520 0.00109 43 19 C 1S -0.00013 0.06487 0.00373 -0.00001 -0.07304 44 1PX -0.00025 0.11102 0.00019 0.00003 0.20582 45 1PY 0.37301 0.00075 -0.00001 -0.00755 0.00006 46 1PZ -0.00021 0.06718 0.00353 0.00004 0.34855 47 20 O 1S -0.08094 -0.09536 -0.00102 0.00357 0.13922 48 1PX 0.19161 -0.09379 -0.00783 -0.00641 0.01027 49 1PY -0.12205 -0.04587 0.00003 0.01036 0.33656 50 1PZ 0.31249 -0.18823 0.00297 0.00164 0.00213 51 21 O 1S 0.08133 -0.09503 -0.00103 -0.00352 0.13921 52 1PX -0.19118 -0.09451 -0.00781 0.00643 0.01033 53 1PY -0.12236 0.04531 -0.00001 0.01027 -0.33652 54 1PZ -0.31170 -0.18946 0.00297 -0.00163 0.00223 55 22 H 1S -0.00021 0.11390 0.00238 0.00001 0.12061 56 23 H 1S -0.00011 0.04564 0.00053 0.00001 0.13483 21 22 23 24 25 O O O O O Eigenvalues -- -0.49023 -0.48569 -0.46313 -0.46306 -0.45757 1 1 C 1S 0.00049 0.01783 0.00175 0.00319 -0.00026 2 1PX 0.00857 -0.04841 0.20259 -0.02486 -0.05967 3 1PY -0.00622 -0.02997 -0.00631 -0.00259 -0.00301 4 1PZ -0.00153 -0.09479 -0.10457 0.02328 0.02556 5 2 C 1S -0.00119 0.09172 -0.00118 -0.00177 -0.00023 6 1PX 0.01650 0.15101 0.41034 -0.00436 -0.13224 7 1PY -0.00129 -0.37708 -0.00058 0.01732 0.00023 8 1PZ -0.00729 0.27363 -0.22310 -0.01589 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0.20053 0.31964 0.03454 16 1PZ -0.00770 0.00010 0.13549 0.04978 -0.01774 17 5 C 1S -0.00873 -0.02309 -0.10144 -0.19362 -0.04725 18 1PX -0.00421 0.00072 0.20719 -0.01349 -0.02855 19 1PY -0.00477 0.01132 0.07032 0.10097 0.01532 20 1PZ 0.00077 -0.00449 0.38827 -0.03199 0.02227 21 6 C 1S 0.00873 -0.02301 -0.10146 -0.19875 0.01055 22 1PX 0.00421 0.00070 0.20734 -0.01864 0.02585 23 1PY -0.00478 -0.01132 -0.07002 -0.10200 -0.00375 24 1PZ -0.00080 -0.00453 0.38821 -0.02730 -0.02725 25 7 H 1S 0.00605 0.03102 -0.07390 0.34866 0.04820 26 8 H 1S 0.01593 0.09538 0.03374 0.18311 0.34403 27 9 H 1S -0.01552 0.09542 0.03426 0.24375 -0.30405 28 10 H 1S -0.00610 0.03100 -0.07391 0.35148 0.01677 29 11 H 1S 0.00622 0.02690 -0.27395 0.21599 0.03844 30 12 H 1S -0.00619 0.02687 -0.27392 0.21923 0.00169 31 13 C 1S 0.04963 -0.30530 0.00448 0.04365 -0.00964 32 1PX -0.17267 0.09465 -0.00080 -0.01226 0.01618 33 1PY 0.40973 -0.29801 0.00416 0.04603 -0.03739 34 1PZ -0.24433 0.13126 -0.00073 -0.02242 0.02605 35 14 C 1S -0.05023 -0.30518 0.00446 0.04111 0.01768 36 1PX 0.17272 0.09419 -0.00077 -0.00901 -0.01817 37 1PY 0.41042 0.29723 -0.00409 -0.03827 -0.04540 38 1PZ 0.24449 0.13069 -0.00068 -0.01717 -0.02978 39 15 H 1S -0.47292 0.50809 -0.00651 -0.08193 0.05393 40 16 H 1S 0.47391 0.50710 -0.00641 -0.07049 -0.06838 41 17 H 1S -0.06088 -0.00943 0.02748 0.23465 -0.37094 42 18 H 1S 0.06065 -0.00931 0.02690 0.16213 0.40808 43 19 C 1S 0.00007 0.07264 -0.00628 0.00047 0.00002 44 1PX 0.00000 -0.01227 0.00376 -0.00297 -0.00027 45 1PY -0.05615 0.00005 0.00000 -0.00060 0.00640 46 1PZ -0.00002 -0.03220 -0.00717 0.01646 0.00153 47 20 O 1S 0.02824 -0.00168 -0.00038 0.00070 -0.00276 48 1PX -0.00177 -0.05091 0.00013 0.00783 0.00026 49 1PY -0.06987 0.05079 -0.00014 -0.00736 0.00559 50 1PZ -0.00224 -0.07248 0.00240 0.00863 -0.00054 51 21 O 1S -0.02825 -0.00162 -0.00039 0.00018 0.00284 52 1PX 0.00169 -0.05090 0.00013 0.00774 0.00121 53 1PY -0.06997 -0.05068 0.00013 0.00619 0.00687 54 1PZ 0.00211 -0.07247 0.00240 0.00838 0.00216 55 22 H 1S -0.00003 -0.03034 0.00050 0.00168 0.00016 56 23 H 1S -0.00002 -0.02252 0.01312 -0.01895 -0.00174 51 52 53 54 55 V V V V V Eigenvalues -- 0.22156 0.22831 0.23204 0.23559 0.24204 1 1 C 1S -0.28594 -0.19924 -0.05480 -0.26034 0.15226 2 1PX -0.08347 0.02723 0.07968 -0.05528 0.13134 3 1PY 0.04830 -0.26475 -0.20812 -0.23423 0.00224 4 1PZ -0.16948 0.05222 0.14460 -0.09682 0.24338 5 2 C 1S 0.22318 0.24521 0.25131 -0.25410 0.19577 6 1PX -0.08046 -0.06222 -0.08237 0.08244 -0.03238 7 1PY 0.00316 0.16185 0.11643 0.04324 0.12255 8 1PZ -0.03937 -0.09992 -0.11184 0.12071 -0.05216 9 3 C 1S -0.22302 0.24520 -0.25128 0.25409 0.20322 10 1PX 0.08027 -0.06208 0.08221 -0.08230 -0.02679 11 1PY 0.00319 -0.16194 0.11653 0.04312 -0.11800 12 1PZ 0.03947 -0.09988 0.11184 -0.12082 -0.04166 13 4 C 1S 0.28600 -0.19919 0.05476 0.26036 0.13663 14 1PX 0.08340 0.02727 -0.07969 0.05520 0.12753 15 1PY 0.04814 0.26481 -0.20824 -0.23414 -0.03220 16 1PZ 0.16941 0.05204 -0.14448 0.09709 0.23617 17 5 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H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.020325 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020361 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.814336 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.814341 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867166 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867156 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 3.797204 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.397606 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.397603 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.869711 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.869004 Mulliken charges: 1 1 C -0.132112 2 C -0.254817 3 C -0.254808 4 C -0.132087 5 C -0.159421 6 C -0.159398 7 H 0.134221 8 H 0.138759 9 H 0.138735 10 H 0.134220 11 H 0.140759 12 H 0.140762 13 C -0.020325 14 C -0.020361 15 H 0.185664 16 H 0.185659 17 H 0.132834 18 H 0.132844 19 C 0.202796 20 O -0.397606 21 O -0.397603 22 H 0.130289 23 H 0.130996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002108 2 C 0.016776 3 C 0.016770 4 C 0.002133 5 C -0.018662 6 C -0.018635 13 C 0.165340 14 C 0.165298 19 C 0.464081 20 O -0.397606 21 O -0.397603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7599 Y= -0.0003 Z= -0.8879 Tot= 1.1686 N-N= 3.600432974893D+02 E-N=-6.440999822375D+02 KE=-3.712137111746D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176858 -1.007925 2 O -1.072312 -1.115118 3 O -1.066904 -0.858159 4 O -0.975500 -0.926918 5 O -0.954660 -0.995926 6 O -0.949440 -0.985635 7 O -0.881926 -0.795155 8 O -0.810394 -0.722251 9 O -0.799290 -0.821154 10 O -0.760553 -0.786324 11 O -0.656818 -0.597208 12 O -0.633381 -0.625817 13 O -0.628023 -0.589233 14 O -0.588965 -0.651885 15 O -0.579191 -0.491659 16 O -0.574252 -0.507710 17 O -0.573483 -0.569563 18 O -0.534729 -0.496375 19 O -0.511179 -0.532994 20 O -0.503203 -0.436859 21 O -0.490233 -0.323931 22 O -0.485693 -0.506597 23 O -0.463134 -0.490535 24 O -0.463065 -0.440161 25 O -0.457566 -0.310266 26 O -0.428806 -0.446784 27 O -0.417443 -0.443303 28 O -0.412976 -0.449322 29 O -0.321941 -0.379831 30 O -0.316915 -0.256090 31 V 0.022263 -0.301373 32 V 0.032711 -0.252082 33 V 0.054432 -0.179582 34 V 0.076409 -0.140964 35 V 0.082098 -0.261420 36 V 0.104436 -0.125618 37 V 0.145158 -0.211525 38 V 0.152181 -0.221681 39 V 0.156987 -0.098773 40 V 0.170455 -0.215350 41 V 0.170565 -0.204267 42 V 0.179333 -0.267741 43 V 0.182208 -0.196241 44 V 0.186770 -0.241540 45 V 0.193552 -0.268479 46 V 0.205425 -0.219184 47 V 0.207003 -0.248716 48 V 0.211875 -0.214128 49 V 0.216353 -0.260493 50 V 0.216517 -0.243406 51 V 0.221564 -0.264929 52 V 0.228311 -0.257546 53 V 0.232042 -0.254462 54 V 0.235587 -0.235918 55 V 0.242041 -0.227003 56 V 0.242051 -0.195371 Total kinetic energy from orbitals=-3.712137111746D+01 1|1| IMPERIAL COLLEGE-CHWS-275|SP|RPM6|ZDO|C9H12O2|AMS1015|09-Feb-2018 |0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint|| Title Card Required||0,1|C,0,1.61797458,-1.42123019,0.51807538|C,0,2.3 7877104,-0.77111057,-0.59893795|C,0,2.37788514,0.77199182,-0.59876255| C,0,1.61787875,1.42098209,0.51944528|C,0,0.97916548,0.73034849,1.47534 337|C,0,0.97902137,-0.73156114,1.47450962|H,0,1.62137498,-2.50983943,0 .50056745|H,0,3.42859249,-1.13313559,-0.56344218|H,0,3.42733877,1.1351 8563,-0.56477628|H,0,1.62146683,2.50961052,0.50316318|H,0,0.43494267,1 .22394339,2.27758176|H,0,0.4343601,-1.22596503,2.27595358|C,0,-1.22124 388,-0.67231608,-1.25367443|C,0,-1.22143896,0.67298277,-1.25341224|H,0 ,-0.74201216,-1.44913525,-1.80699735|H,0,-0.74247135,1.45015994,-1.806 45771|H,0,1.97152677,-1.13697447,-1.56434486|H,0,1.96875402,1.137636,- 1.56346581|C,0,-2.61015234,-0.00019676,0.43718641|O,0,-2.07330444,-1.1 6676478,-0.25362127|O,0,-2.07362778,1.1667959,-0.25315239|H,0,-3.70066 498,-0.00032583,0.31873376|H,0,-2.22652307,-0.00034935,1.46595695||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0562143|RMSD=3.689e-009|Dipole=0 .3327318,0.0001293,-0.31731|PG=C01 [X(C9H12O2)]||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK 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 Fri Feb 09 17:02:51 2018.