Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12540. 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-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\py714\Desktop\Transition structures\Exercise 2 REAL\tr y 5 CORRECT ENDO\endo ts mos.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 0.75576 0.6917 -0.89002 C 0.75572 -0.6917 -0.88994 C 2.58737 0. 0.20761 O 1.79713 1.14411 -0.08323 H 0.45053 1.34619 -1.69495 H 0.45057 -1.34622 -1.69488 H 3.49467 -0.00006 -0.42228 O 1.79714 -1.14401 -0.08315 H 2.85539 0.00008 1.26783 C -0.81358 0.7058 1.46672 C -0.8134 -0.70563 1.46678 C -1.10262 -1.36637 0.28701 C -2.08276 -0.77896 -0.70717 C -2.08279 0.77869 -0.70738 C -1.10297 1.36641 0.28693 H -0.37031 1.24551 2.29976 H -0.36996 -1.24517 2.29984 H -0.9637 -2.44531 0.23846 H -1.88306 -1.17202 -1.71312 H -1.88278 1.1715 -1.71337 H -0.96426 2.44537 0.23831 H -3.08786 1.13977 -0.44922 H -3.08773 -1.14 -0.44857 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755764 0.691702 -0.890019 2 6 0 0.755721 -0.691701 -0.889942 3 6 0 2.587365 -0.000002 0.207610 4 8 0 1.797133 1.144110 -0.083231 5 1 0 0.450533 1.346192 -1.694946 6 1 0 0.450572 -1.346223 -1.694880 7 1 0 3.494673 -0.000059 -0.422284 8 8 0 1.797138 -1.144009 -0.083150 9 1 0 2.855385 0.000080 1.267830 10 6 0 -0.813582 0.705795 1.466721 11 6 0 -0.813403 -0.705633 1.466777 12 6 0 -1.102621 -1.366373 0.287008 13 6 0 -2.082762 -0.778962 -0.707169 14 6 0 -2.082788 0.778694 -0.707379 15 6 0 -1.102969 1.366405 0.286932 16 1 0 -0.370311 1.245512 2.299760 17 1 0 -0.369959 -1.245173 2.299838 18 1 0 -0.963698 -2.445310 0.238462 19 1 0 -1.883064 -1.172022 -1.713117 20 1 0 -1.882778 1.171500 -1.713366 21 1 0 -0.964264 2.445366 0.238306 22 1 0 -3.087864 1.139769 -0.449223 23 1 0 -3.087734 -1.140001 -0.448565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383403 0.000000 3 C 2.244550 2.244546 0.000000 4 O 1.392849 2.259541 1.420580 0.000000 5 H 1.081402 2.212279 3.161963 2.109927 0.000000 6 H 2.212257 1.081407 3.161908 3.257667 2.692415 7 H 2.863378 2.863378 1.104524 2.075023 3.563544 8 O 2.259498 1.392855 1.420476 2.288119 3.257658 9 H 3.089185 3.089196 1.093573 2.062539 4.046402 10 C 2.831478 3.157462 3.694584 3.067622 3.464713 11 C 3.157423 2.831337 3.694407 3.555133 3.975426 12 C 3.012418 2.300832 3.935641 3.853333 3.701140 13 C 3.202111 2.845700 4.822208 4.375053 3.451024 14 C 2.845752 3.201956 4.822230 3.946755 2.777599 15 C 2.301158 3.012567 3.935978 2.932069 2.518257 16 H 3.427746 3.898069 3.830959 3.222847 4.079411 17 H 3.897939 3.427562 3.830618 4.010484 4.831840 18 H 3.751115 2.702747 4.311674 4.539781 4.484819 19 H 3.333822 2.805621 5.004754 4.643796 3.433279 20 H 2.805354 3.333350 5.004472 4.024902 2.339914 21 H 2.703137 3.751331 4.312173 3.069522 2.635773 22 H 3.894681 4.280381 5.825696 4.898690 3.756952 23 H 4.280478 3.894603 5.825540 5.404864 4.500439 6 7 8 9 10 6 H 0.000000 7 H 3.563455 0.000000 8 O 2.109930 2.074912 0.000000 9 H 4.046394 1.806979 2.062516 0.000000 10 C 3.975498 4.756851 3.555240 3.741512 0.000000 11 C 3.464688 4.756670 3.067470 3.741339 1.411428 12 C 2.518074 4.848198 2.931734 4.300583 2.401905 13 C 2.777614 5.638761 3.946680 5.375204 2.922519 14 C 3.450847 5.638777 4.374960 5.375244 2.518513 15 C 3.701273 4.848559 3.853539 4.300880 1.382770 16 H 4.831986 4.888668 4.010724 3.608475 1.087078 17 H 4.079369 4.888316 3.222604 3.608121 2.167294 18 H 2.635520 5.127661 3.069044 4.650261 3.385353 19 H 2.340200 5.653300 4.025104 5.719508 3.844653 20 H 3.432753 5.653001 4.643379 5.719261 3.387184 21 H 4.484988 5.128216 4.540076 4.650706 2.134904 22 H 4.500261 6.680548 5.404896 6.290419 3.005251 23 H 3.757052 6.680437 4.898522 6.290188 3.499579 11 12 13 14 15 11 C 0.000000 12 C 1.382780 0.000000 13 C 2.518470 1.514634 0.000000 14 C 2.922588 2.559462 1.557656 0.000000 15 C 2.401921 2.732778 2.559459 1.514630 0.000000 16 H 2.167293 3.377779 4.009065 3.491902 2.145432 17 H 1.087077 2.145453 3.491867 4.009136 3.377785 18 H 2.134906 1.088927 2.218837 3.541353 3.814566 19 H 3.387244 2.155774 1.098320 2.203790 3.324508 20 H 3.844542 3.324295 2.203799 1.098322 2.155756 21 H 3.385365 3.814560 3.541363 2.218831 1.088926 22 H 3.499962 3.280850 2.181352 1.098725 2.129107 23 H 3.004961 2.129081 1.098724 2.181351 3.280597 16 17 18 19 20 16 H 0.000000 17 H 2.490685 0.000000 18 H 4.268867 2.458074 0.000000 19 H 4.923015 4.289364 2.505026 0.000000 20 H 4.289314 4.922879 4.211372 2.343522 0.000000 21 H 2.458053 4.268863 4.890676 4.211620 2.505080 22 H 3.866935 4.542278 4.223480 2.897128 1.746796 23 H 4.541844 3.866663 2.585994 1.746810 2.897357 21 22 23 21 H 0.000000 22 H 2.585915 0.000000 23 H 4.223242 2.279770 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755764 0.691702 -0.890019 2 6 0 0.755721 -0.691701 -0.889942 3 6 0 2.587365 -0.000002 0.207610 4 8 0 1.797133 1.144110 -0.083231 5 1 0 0.450533 1.346192 -1.694946 6 1 0 0.450572 -1.346223 -1.694880 7 1 0 3.494673 -0.000059 -0.422284 8 8 0 1.797138 -1.144009 -0.083150 9 1 0 2.855385 0.000080 1.267830 10 6 0 -0.813582 0.705795 1.466721 11 6 0 -0.813403 -0.705633 1.466777 12 6 0 -1.102621 -1.366373 0.287008 13 6 0 -2.082762 -0.778962 -0.707169 14 6 0 -2.082788 0.778694 -0.707379 15 6 0 -1.102969 1.366405 0.286932 16 1 0 -0.370311 1.245512 2.299760 17 1 0 -0.369959 -1.245173 2.299838 18 1 0 -0.963698 -2.445310 0.238462 19 1 0 -1.883064 -1.172022 -1.713117 20 1 0 -1.882778 1.171500 -1.713366 21 1 0 -0.964264 2.445366 0.238306 22 1 0 -3.087864 1.139769 -0.449223 23 1 0 -3.087734 -1.140001 -0.448565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534226 0.9991022 0.9274708 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.428186894353 1.307127467225 -1.681892186110 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.428105394794 -1.307125334180 -1.681746677198 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 4.889411048404 -0.000003977321 0.392326019403 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 O4 Shell 4 SP 6 bf 13 - 16 3.396089186553 2.162054505884 -0.157283818812 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 H5 Shell 5 S 6 bf 17 - 17 0.851384011263 2.543934377185 -3.202983773075 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.851457240888 -2.543992608895 -3.202859051151 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 H7 Shell 7 S 6 bf 19 - 19 6.603974686571 -0.000111849991 -0.798001133345 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 O8 Shell 8 SP 6 bf 20 - 23 3.396098236019 -2.161863763569 -0.157130750995 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 H9 Shell 9 S 6 bf 24 - 24 5.395895446555 0.000150933465 2.395851460011 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 C10 Shell 10 SP 6 bf 25 - 28 -1.537447250928 1.333759651390 2.771700980307 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 C11 Shell 11 SP 6 bf 29 - 32 -1.537109236175 -1.333452724928 2.771806804970 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 C12 Shell 12 SP 6 bf 33 - 36 -2.083652164143 -2.582070319516 0.542366494902 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 C13 Shell 13 SP 6 bf 37 - 40 -3.935850123281 -1.472024231085 -1.336355762712 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 41 - 44 -3.935898984426 1.471519018166 -1.336752605200 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 C15 Shell 15 SP 6 bf 45 - 48 -2.084309312101 2.582131682520 0.542222875716 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 H16 Shell 16 S 6 bf 49 - 49 -0.699786364123 2.353676893324 4.345916548320 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 50 - 50 -0.699121615027 -2.353035640024 4.346063946958 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 51 - 51 -1.821125928806 -4.620965788389 0.450627850055 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 52 - 52 -3.558475662566 -2.214800019714 -3.237321986636 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 53 - 53 -3.557934792062 2.213814746628 -3.237792528443 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 54 - 54 -1.822194660613 4.621072456387 0.450333052778 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 H22 Shell 22 S 6 bf 55 - 55 -5.835217304172 2.153852056934 -0.848908465639 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 -5.834972037483 -2.154288889057 -0.847665025843 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 377.7347741812 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) = -0.237583159446E-03 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0000 ********************************************************************** 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 -- -1.19156 -1.07862 -1.07357 -0.96821 -0.95484 Alpha occ. eigenvalues -- -0.93971 -0.87731 -0.80074 -0.79026 -0.75942 Alpha occ. eigenvalues -- -0.65982 -0.63282 -0.62651 -0.59759 -0.57934 Alpha occ. eigenvalues -- -0.57734 -0.56677 -0.52415 -0.50157 -0.49720 Alpha occ. eigenvalues -- -0.49022 -0.48650 -0.46309 -0.45045 -0.44424 Alpha occ. eigenvalues -- -0.42610 -0.42080 -0.38939 -0.30684 -0.30378 Alpha virt. eigenvalues -- 0.01503 0.01661 0.06826 0.08761 0.08891 Alpha virt. eigenvalues -- 0.11875 0.14388 0.15154 0.16539 0.17383 Alpha virt. eigenvalues -- 0.17505 0.18336 0.18848 0.18910 0.19382 Alpha virt. eigenvalues -- 0.20345 0.20584 0.20625 0.21641 0.22076 Alpha virt. eigenvalues -- 0.22364 0.23137 0.23432 0.23886 0.24386 Alpha virt. eigenvalues -- 0.24447 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19156 -1.07862 -1.07357 -0.96821 -0.95484 1 1 C 1S 0.28510 0.09996 0.15055 0.42843 -0.08381 2 1PX 0.14888 -0.06739 0.12148 -0.00988 -0.00608 3 1PY -0.07458 -0.02378 0.10653 -0.10440 0.01791 4 1PZ 0.10111 -0.00279 0.08642 -0.05071 -0.02117 5 2 C 1S 0.28513 0.09990 -0.15047 0.42851 -0.08385 6 1PX 0.14891 -0.06745 -0.12140 -0.00984 -0.00608 7 1PY 0.07457 0.02382 0.10653 0.10434 -0.01789 8 1PZ 0.10111 -0.00283 -0.08639 -0.05070 -0.02118 9 3 C 1S 0.34946 -0.08814 0.00002 -0.41608 0.13943 10 1PX -0.18606 0.01398 0.00000 -0.03607 0.01725 11 1PY -0.00005 0.00008 0.27333 0.00002 -0.00001 12 1PZ -0.09006 0.00833 -0.00002 -0.05196 0.00696 13 4 O 1S 0.47452 -0.07640 0.62426 -0.08975 0.01652 14 1PX -0.03484 -0.04200 -0.03208 -0.22836 0.07752 15 1PY -0.22236 0.02686 -0.09177 0.06256 -0.02513 16 1PZ -0.06304 -0.01047 -0.05630 -0.15335 0.03414 17 5 H 1S 0.06412 0.05670 0.05396 0.18413 -0.01756 18 6 H 1S 0.06413 0.05669 -0.05395 0.18418 -0.01758 19 7 H 1S 0.10972 -0.03416 0.00001 -0.17921 0.06518 20 8 O 1S 0.47468 -0.07673 -0.62409 -0.08969 0.01652 21 1PX -0.03482 -0.04200 0.03204 -0.22845 0.07757 22 1PY 0.22239 -0.02691 -0.09172 -0.06259 0.02515 23 1PZ -0.06306 -0.01045 0.05626 -0.15340 0.03415 24 9 H 1S 0.09766 -0.03174 0.00001 -0.21052 0.06515 25 10 C 1S 0.03208 0.33623 0.01140 -0.18564 -0.38581 26 1PX 0.00654 -0.03071 0.00261 0.01132 -0.03233 27 1PY -0.00634 -0.05734 0.00840 0.04060 0.08771 28 1PZ -0.01509 -0.11125 -0.00663 0.00364 -0.00753 29 11 C 1S 0.03209 0.33623 -0.01157 -0.18556 -0.38586 30 1PX 0.00654 -0.03073 -0.00259 0.01132 -0.03231 31 1PY 0.00634 0.05732 0.00837 -0.04065 -0.08768 32 1PZ -0.01509 -0.11125 0.00669 0.00361 -0.00750 33 12 C 1S 0.03237 0.34924 -0.02420 -0.06545 -0.05081 34 1PX 0.01265 -0.03355 -0.00982 0.01709 -0.11221 35 1PY 0.01273 0.10848 0.00108 -0.02665 -0.02881 36 1PZ -0.00077 0.01723 0.00176 -0.07456 -0.18183 37 13 C 1S 0.01909 0.36241 -0.00815 0.00167 0.39453 38 1PX 0.00870 0.05202 -0.00407 0.00882 -0.04522 39 1PY 0.00302 0.05385 0.00504 -0.00072 0.06891 40 1PZ 0.00403 0.06031 -0.00176 -0.03548 -0.05660 41 14 C 1S 0.01909 0.36240 0.00796 0.00162 0.39460 42 1PX 0.00870 0.05201 0.00405 0.00881 -0.04520 43 1PY -0.00302 -0.05384 0.00507 0.00068 -0.06889 44 1PZ 0.00403 0.06032 0.00172 -0.03550 -0.05657 45 15 C 1S 0.03236 0.34923 0.02402 -0.06561 -0.05069 46 1PX 0.01264 -0.03351 0.00984 0.01707 -0.11221 47 1PY -0.01273 -0.10849 0.00113 0.02664 0.02878 48 1PZ -0.00077 0.01723 -0.00177 -0.07456 -0.18185 49 16 H 1S 0.01075 0.09902 0.00584 -0.07257 -0.16492 50 17 H 1S 0.01075 0.09902 -0.00590 -0.07254 -0.16494 51 18 H 1S 0.01176 0.11265 -0.01391 -0.01273 -0.01257 52 19 H 1S 0.00898 0.13954 -0.00512 0.02413 0.19046 53 20 H 1S 0.00898 0.13955 0.00505 0.02411 0.19049 54 21 H 1S 0.01175 0.11265 0.01385 -0.01281 -0.01251 55 22 H 1S 0.00570 0.14403 0.00297 -0.00741 0.18331 56 23 H 1S 0.00570 0.14404 -0.00305 -0.00739 0.18327 6 7 8 9 10 O O O O O Eigenvalues -- -0.93971 -0.87731 -0.80074 -0.79026 -0.75942 1 1 C 1S 0.06460 0.23723 0.34737 0.06300 -0.01892 2 1PX -0.03427 -0.11293 0.02902 0.01304 -0.04818 3 1PY 0.04688 -0.21351 0.23741 0.04310 0.05254 4 1PZ 0.00136 -0.13668 -0.02455 0.01678 0.02194 5 2 C 1S -0.06443 0.23720 -0.34732 -0.06297 -0.01900 6 1PX 0.03428 -0.11294 -0.02905 -0.01302 -0.04821 7 1PY 0.04694 0.21352 0.23741 0.04312 -0.05249 8 1PZ -0.00140 -0.13671 0.02450 -0.01681 0.02195 9 3 C 1S -0.00009 0.43808 -0.00006 -0.00002 0.02723 10 1PX -0.00001 0.13434 -0.00002 0.00000 0.01776 11 1PY -0.04845 0.00001 -0.29610 -0.07303 -0.00005 12 1PZ -0.00001 0.03629 0.00000 -0.00001 0.02458 13 4 O 1S -0.05014 -0.37021 -0.10454 -0.02514 0.02706 14 1PX -0.04610 0.13556 -0.33320 -0.08613 0.00548 15 1PY 0.01526 -0.16765 0.07025 0.01675 0.02647 16 1PZ -0.01799 0.04112 -0.22753 -0.04370 0.02676 17 5 H 1S 0.05675 0.11184 0.24783 0.02661 0.01330 18 6 H 1S -0.05667 0.11183 -0.24779 -0.02659 0.01324 19 7 H 1S -0.00004 0.24131 -0.00003 0.00000 0.01370 20 8 O 1S 0.05010 -0.37024 0.10452 0.02512 0.02708 21 1PX 0.04602 0.13560 0.33318 0.08613 0.00558 22 1PY 0.01524 0.16767 0.07023 0.01675 -0.02645 23 1PZ 0.01792 0.04113 0.22750 0.04367 0.02685 24 9 H 1S -0.00005 0.23245 -0.00005 -0.00002 0.02834 25 10 C 1S 0.23615 -0.00352 -0.11038 0.27239 -0.20321 26 1PX -0.02384 0.01029 0.01220 0.02485 -0.06090 27 1PY 0.16756 -0.00437 -0.07440 0.18149 0.22969 28 1PZ -0.09835 -0.00110 0.01021 -0.01489 -0.22477 29 11 C 1S -0.23609 -0.00351 0.11045 -0.27240 -0.20321 30 1PX 0.02381 0.01029 -0.01217 -0.02491 -0.06085 31 1PY 0.16758 0.00437 -0.07434 0.18148 -0.22973 32 1PZ 0.09834 -0.00110 -0.01015 0.01489 -0.22475 33 12 C 1S -0.45389 -0.01080 0.07095 -0.05997 0.36981 34 1PX 0.02789 0.02525 -0.02072 -0.15464 0.01402 35 1PY 0.01602 0.00524 0.00457 -0.00348 -0.13611 36 1PZ -0.02512 -0.00634 0.08759 -0.24976 -0.02118 37 13 C 1S -0.25433 -0.05920 -0.01430 0.35382 -0.14265 38 1PX -0.05409 0.02723 -0.00641 -0.02703 0.15209 39 1PY 0.14770 -0.00934 0.00670 -0.18787 -0.14841 40 1PZ -0.05987 -0.00749 0.02808 -0.04050 0.13474 41 14 C 1S 0.25424 -0.05920 0.01433 -0.35380 -0.14267 42 1PX 0.05408 0.02723 0.00638 0.02702 0.15206 43 1PY 0.14773 0.00934 0.00667 -0.18788 0.14845 44 1PZ 0.05985 -0.00750 -0.02811 0.04054 0.13473 45 15 C 1S 0.45390 -0.01082 -0.07105 0.05994 0.36980 46 1PX -0.02784 0.02525 0.02071 0.15460 0.01400 47 1PY 0.01600 -0.00524 0.00452 -0.00344 0.13610 48 1PZ 0.02514 -0.00634 -0.08757 0.24978 -0.02119 49 16 H 1S 0.10709 -0.00102 -0.06394 0.17372 -0.14178 50 17 H 1S -0.10705 -0.00101 0.06397 -0.17372 -0.14178 51 18 H 1S -0.21652 -0.00643 0.02220 -0.03024 0.25342 52 19 H 1S -0.12170 -0.01432 -0.02930 0.21701 -0.09079 53 20 H 1S 0.12167 -0.01430 0.02933 -0.21700 -0.09078 54 21 H 1S 0.21653 -0.00644 -0.02228 0.03022 0.25341 55 22 H 1S 0.12237 -0.03965 0.00063 -0.20298 -0.09981 56 23 H 1S -0.12241 -0.03965 -0.00061 0.20299 -0.09979 11 12 13 14 15 O O O O O Eigenvalues -- -0.65982 -0.63282 -0.62651 -0.59759 -0.57934 1 1 C 1S 0.05867 0.06200 -0.03521 -0.07493 -0.18090 2 1PX -0.05072 -0.22108 0.10098 0.11038 0.13872 3 1PY 0.26916 -0.01335 -0.03979 -0.04928 -0.10847 4 1PZ -0.24085 0.03586 0.05439 0.11577 0.25272 5 2 C 1S 0.05870 0.06202 -0.03524 0.07483 0.18068 6 1PX -0.05074 -0.22110 0.10098 -0.11038 -0.13949 7 1PY -0.26920 0.01335 0.03980 -0.04922 -0.10771 8 1PZ -0.24086 0.03586 0.05441 -0.11574 -0.25411 9 3 C 1S 0.08818 -0.00867 -0.00558 -0.00004 -0.00041 10 1PX 0.34003 -0.16711 -0.07164 -0.00009 -0.00099 11 1PY -0.00004 0.00000 0.00001 -0.18100 -0.30348 12 1PZ -0.04386 0.48173 -0.10613 -0.00021 -0.00080 13 4 O 1S 0.16958 0.10631 -0.10764 0.03891 0.08807 14 1PX 0.10604 -0.08279 -0.03388 -0.18192 -0.30500 15 1PY 0.31074 0.07253 -0.14165 0.05281 0.11460 16 1PZ -0.12351 0.36362 -0.06872 -0.06484 -0.03225 17 5 H 1S 0.25777 0.06630 -0.07315 -0.14358 -0.29941 18 6 H 1S 0.25782 0.06630 -0.07318 0.14349 0.29981 19 7 H 1S 0.24286 -0.26674 -0.00488 0.00001 -0.00048 20 8 O 1S 0.16957 0.10630 -0.10763 -0.03899 -0.08752 21 1PX 0.10610 -0.08279 -0.03390 0.18209 0.30719 22 1PY -0.31076 -0.07249 0.14164 0.05301 0.11507 23 1PZ -0.12350 0.36372 -0.06872 0.06473 0.03281 24 9 H 1S 0.07904 0.27447 -0.08265 -0.00019 -0.00095 25 10 C 1S 0.04214 0.00245 0.03579 0.21108 -0.12281 26 1PX 0.04000 0.10743 0.11490 0.03960 -0.04599 27 1PY 0.01324 0.01281 0.20259 0.11652 -0.06769 28 1PZ 0.10669 0.07854 0.25277 0.13789 -0.09817 29 11 C 1S 0.04210 0.00234 0.03582 -0.21107 0.12290 30 1PX 0.04000 0.10743 0.11496 -0.03962 0.04602 31 1PY -0.01320 -0.01272 -0.20256 0.11655 -0.06745 32 1PZ 0.10668 0.07849 0.25279 -0.13791 0.09842 33 12 C 1S -0.01371 -0.02361 0.03912 0.21438 -0.13120 34 1PX 0.02860 0.09145 0.03495 0.04312 0.03187 35 1PY -0.08590 -0.05770 -0.32506 -0.16620 0.08514 36 1PZ -0.02310 -0.06535 0.02083 -0.12697 0.04044 37 13 C 1S -0.00914 -0.00209 0.01161 -0.16270 0.05079 38 1PX 0.01299 0.06805 -0.14512 0.16732 -0.04481 39 1PY -0.04310 -0.01876 -0.15748 0.05937 -0.01246 40 1PZ -0.09126 -0.14701 -0.14620 0.09101 -0.09833 41 14 C 1S -0.00910 -0.00205 0.01158 0.16270 -0.05085 42 1PX 0.01296 0.06801 -0.14513 -0.16708 0.04562 43 1PY 0.04309 0.01874 0.15742 0.05931 -0.01224 44 1PZ -0.09128 -0.14703 -0.14622 -0.09123 0.09797 45 15 C 1S -0.01376 -0.02369 0.03914 -0.21436 0.13130 46 1PX 0.02858 0.09142 0.03489 -0.04305 -0.03199 47 1PY 0.08586 0.05765 0.32510 -0.16623 0.08518 48 1PZ -0.02306 -0.06525 0.02079 0.12692 -0.04082 49 16 H 1S 0.08574 0.07427 0.23751 0.22504 -0.14836 50 17 H 1S 0.08570 0.07418 0.23754 -0.22505 0.14845 51 18 H 1S 0.05504 0.03796 0.23062 0.23058 -0.12178 52 19 H 1S 0.07107 0.10507 0.11321 -0.12456 0.09562 53 20 H 1S 0.07109 0.10511 0.11314 0.12467 -0.09523 54 21 H 1S 0.05499 0.03788 0.23065 -0.23058 0.12185 55 22 H 1S -0.01572 -0.05907 0.10695 0.17852 -0.04057 56 23 H 1S -0.01577 -0.05914 0.10692 -0.17867 0.03999 16 17 18 19 20 O O O O O Eigenvalues -- -0.57734 -0.56677 -0.52415 -0.50157 -0.49720 1 1 C 1S -0.05423 -0.05390 0.00458 -0.04272 0.05212 2 1PX -0.11913 0.05875 -0.04707 -0.05202 -0.11511 3 1PY -0.11429 0.08003 -0.04657 0.00176 -0.37454 4 1PZ -0.21277 0.22413 -0.00746 -0.00227 0.14485 5 2 C 1S -0.05528 -0.05376 0.00458 0.04279 0.05205 6 1PX -0.11825 0.05864 -0.04707 0.05188 -0.11512 7 1PY 0.11491 -0.08009 0.04657 0.00225 0.37456 8 1PZ -0.21126 0.22393 -0.00744 0.00249 0.14485 9 3 C 1S -0.12668 0.06565 -0.01681 -0.00004 -0.07357 10 1PX -0.31636 0.16482 0.01860 0.00022 0.30298 11 1PY 0.00090 -0.00011 -0.00001 -0.07530 0.00002 12 1PZ -0.31086 -0.08869 -0.07294 -0.00005 -0.12565 13 4 O 1S 0.08037 -0.09120 0.03062 0.06461 0.13566 14 1PX 0.36314 -0.17512 0.05964 -0.02858 0.05737 15 1PY -0.09536 -0.04434 0.03678 0.16164 0.25240 16 1PZ 0.06812 -0.12455 0.02428 0.11882 0.08446 17 5 H 1S 0.05545 -0.10275 -0.00709 0.00400 -0.20562 18 6 H 1S 0.05366 -0.10252 -0.00710 -0.00427 -0.20567 19 7 H 1S -0.13268 0.16804 0.03413 0.00015 0.21507 20 8 O 1S 0.08082 -0.09124 0.03060 -0.06444 0.13572 21 1PX 0.36127 -0.17486 0.05962 0.02859 0.05737 22 1PY 0.09476 0.04440 -0.03675 0.16128 -0.25261 23 1PZ 0.06781 -0.12454 0.02429 -0.11873 0.08450 24 9 H 1S -0.33609 0.00272 -0.05987 -0.00003 -0.08162 25 10 C 1S 0.01520 -0.00202 -0.00156 -0.02395 -0.03315 26 1PX 0.01159 0.09613 0.02915 0.13578 0.08975 27 1PY -0.04978 -0.08229 0.29947 0.02060 0.10664 28 1PZ 0.03200 -0.03472 -0.25081 0.24935 0.13366 29 11 C 1S 0.01465 -0.00181 -0.00153 0.02393 -0.03319 30 1PX 0.01132 0.09618 0.02927 -0.13571 0.08992 31 1PY 0.05008 0.08220 -0.29950 0.02047 -0.10662 32 1PZ 0.03153 -0.03453 -0.25072 -0.24932 0.13393 33 12 C 1S 0.02125 0.01428 -0.01832 0.08062 0.01054 34 1PX -0.00256 0.10967 0.23788 -0.13212 -0.02112 35 1PY 0.00274 0.04850 0.04681 0.38428 0.00077 36 1PZ -0.07761 -0.11981 0.32558 0.08671 -0.08994 37 13 C 1S -0.00732 0.01788 -0.00388 0.03412 0.03861 38 1PX 0.20460 0.32951 -0.15411 0.02958 0.06928 39 1PY -0.02956 0.03409 0.26846 0.01226 0.10624 40 1PZ -0.11438 -0.26651 -0.24814 0.24427 0.12293 41 14 C 1S -0.00715 0.01776 -0.00389 -0.03411 0.03865 42 1PX 0.20448 0.32968 -0.15407 -0.02956 0.06932 43 1PY 0.02957 -0.03419 -0.26853 0.01225 -0.10621 44 1PZ -0.11490 -0.26630 -0.24804 -0.24427 0.12323 45 15 C 1S 0.02064 0.01450 -0.01829 -0.08063 0.01062 46 1PX -0.00229 0.10971 0.23784 0.13208 -0.02127 47 1PY -0.00309 -0.04833 -0.04677 0.38431 -0.00123 48 1PZ -0.07746 -0.11985 0.32563 -0.08673 -0.08985 49 16 H 1S 0.00965 -0.02048 -0.02679 0.17839 0.12571 50 17 H 1S 0.00896 -0.02021 -0.02671 -0.17833 0.12589 51 18 H 1S 0.01052 -0.01032 -0.03546 -0.26223 0.00374 52 19 H 1S 0.10674 0.20937 0.07586 -0.15138 -0.09158 53 20 H 1S 0.10725 0.20923 0.07581 0.15137 -0.09172 54 21 H 1S 0.01001 -0.01009 -0.03548 0.26223 0.00342 55 22 H 1S -0.14480 -0.25449 -0.00564 -0.03694 -0.02953 56 23 H 1S -0.14490 -0.25439 -0.00568 0.03700 -0.02953 21 22 23 24 25 O O O O O Eigenvalues -- -0.49022 -0.48650 -0.46309 -0.45045 -0.44424 1 1 C 1S -0.02429 -0.03984 -0.03682 -0.01198 0.08276 2 1PX 0.04664 -0.17779 0.07405 0.27569 -0.12088 3 1PY 0.18754 0.04937 0.01233 -0.20751 0.04002 4 1PZ -0.06164 -0.10580 -0.13645 -0.15548 0.03633 5 2 C 1S -0.02427 0.03984 0.03684 -0.01197 -0.08276 6 1PX 0.04661 0.17777 -0.07419 0.27568 0.12085 7 1PY -0.18755 0.04926 0.01227 0.20750 0.03995 8 1PZ -0.06164 0.10584 0.13653 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0.24552 -0.00087 0.06602 0.00511 0.04435 35 1PY -0.13529 -0.00304 0.17966 0.01039 0.12373 36 1PZ 0.25991 0.00823 0.21741 -0.00128 0.05419 37 13 C 1S 0.26357 0.00425 -0.04204 -0.00735 -0.06313 38 1PX 0.32512 0.00513 0.01857 -0.02861 -0.28929 39 1PY 0.09798 -0.00225 -0.12047 0.00449 0.03486 40 1PZ 0.28560 -0.00188 0.09479 0.03261 0.27981 41 14 C 1S -0.26357 0.00424 0.04201 -0.00739 -0.06323 42 1PX -0.32496 0.00512 -0.01864 -0.02863 -0.28950 43 1PY 0.09789 0.00226 -0.12051 -0.00444 -0.03476 44 1PZ -0.28583 -0.00189 -0.09472 0.03264 0.27967 45 15 C 1S 0.20176 0.00118 -0.00091 0.00176 0.10428 46 1PX -0.24548 -0.00087 -0.06605 0.00513 0.04433 47 1PY -0.13535 0.00303 0.17955 -0.01046 -0.12379 48 1PZ -0.25994 0.00821 -0.21738 -0.00121 0.05414 49 16 H 1S 0.10526 -0.00439 -0.06332 0.00799 -0.01901 50 17 H 1S -0.10525 -0.00439 0.06331 0.00797 -0.01906 51 18 H 1S 0.01872 -0.00279 0.20719 0.00607 0.03563 52 19 H 1S 0.03318 -0.00373 0.08160 0.04258 0.39302 53 20 H 1S -0.03333 -0.00374 -0.08150 0.04262 0.39306 54 21 H 1S -0.01872 -0.00279 -0.20718 0.00615 0.03568 55 22 H 1S -0.06841 0.00144 0.01964 -0.03157 -0.31046 56 23 H 1S 0.06854 0.00144 -0.01973 -0.03156 -0.31045 46 47 48 49 50 V V V V V Eigenvalues -- 0.20345 0.20584 0.20625 0.21641 0.22076 1 1 C 1S -0.22948 -0.18092 -0.10689 -0.02206 0.03293 2 1PX 0.04011 0.04494 0.13751 0.01108 -0.00170 3 1PY -0.20764 -0.16139 -0.30182 -0.03692 0.03547 4 1PZ 0.15809 0.12028 0.34159 0.06492 -0.02284 5 2 C 1S -0.22955 -0.18151 0.10579 0.02204 0.03292 6 1PX 0.04014 0.04567 -0.13723 -0.01107 -0.00172 7 1PY 0.20778 0.16303 -0.30086 -0.03691 -0.03547 8 1PZ 0.15828 0.12216 -0.34083 -0.06491 -0.02279 9 3 C 1S 0.07063 0.04732 0.00015 0.00000 -0.00837 10 1PX -0.05997 -0.04729 -0.00013 0.00000 0.00981 11 1PY -0.00001 -0.00009 0.03124 0.00185 0.00001 12 1PZ 0.07083 0.03546 0.00011 0.00000 -0.00044 13 4 O 1S -0.00671 -0.00683 -0.03535 -0.00533 -0.00025 14 1PX -0.04070 -0.03251 0.03536 0.00819 0.00992 15 1PY 0.05055 0.04173 0.05921 0.00691 -0.00824 16 1PZ -0.05884 -0.03829 -0.00313 -0.00213 0.00742 17 5 H 1S 0.38720 0.31019 0.48599 0.08548 -0.06535 18 6 H 1S 0.38745 0.31285 -0.48411 -0.08544 -0.06532 19 7 H 1S 0.03372 0.02084 0.00006 0.00000 -0.00202 20 8 O 1S -0.00673 -0.00703 0.03531 0.00533 -0.00025 21 1PX -0.04068 -0.03232 -0.03556 -0.00819 0.00994 22 1PY -0.05059 -0.04206 0.05896 0.00691 0.00824 23 1PZ -0.05885 -0.03831 0.00290 0.00212 0.00741 24 9 H 1S -0.08865 -0.04665 -0.00015 -0.00001 0.00079 25 10 C 1S 0.09475 -0.11038 -0.01508 0.22016 -0.16202 26 1PX -0.09749 0.09616 -0.00939 0.01106 -0.04536 27 1PY 0.06732 -0.06953 0.05106 -0.07515 -0.08522 28 1PZ -0.25921 0.27388 -0.00606 -0.10287 -0.08977 29 11 C 1S 0.09480 -0.11045 0.01454 -0.22030 -0.16139 30 1PX -0.09748 0.09608 0.00986 -0.01111 -0.04539 31 1PY -0.06731 0.06924 0.05140 -0.07508 0.08522 32 1PZ -0.25920 0.27381 0.00743 0.10270 -0.09005 33 12 C 1S -0.21589 0.22537 0.00024 0.15979 -0.17251 34 1PX 0.00049 -0.02014 0.00201 0.06761 -0.05368 35 1PY -0.12464 0.17511 0.00617 0.01297 0.30391 36 1PZ -0.16914 0.16063 0.03116 0.06035 0.04887 37 13 C 1S 0.01525 -0.09519 0.04595 -0.08814 -0.16896 38 1PX 0.01713 0.08076 0.04206 -0.25474 0.10240 39 1PY -0.00468 0.04460 -0.01543 0.02690 0.06320 40 1PZ 0.07400 -0.16189 -0.06860 0.30477 0.02098 41 14 C 1S 0.01525 -0.09497 -0.04647 0.08796 -0.16923 42 1PX 0.01705 0.08110 -0.04159 0.25492 0.10237 43 1PY 0.00466 -0.04453 -0.01567 0.02676 -0.06323 44 1PZ 0.07404 -0.16220 0.06771 -0.30467 0.02118 45 15 C 1S -0.21585 0.22538 0.00090 -0.16002 -0.17201 46 1PX 0.00045 -0.02007 -0.00213 -0.06770 -0.05350 47 1PY 0.12465 -0.17515 0.00530 0.01268 -0.30393 48 1PZ -0.16914 0.16084 -0.03036 -0.06035 0.04919 49 16 H 1S 0.14019 -0.13483 -0.00535 -0.07124 0.24447 50 17 H 1S 0.14017 -0.13486 0.00467 0.07155 0.24418 51 18 H 1S 0.03369 -0.00005 0.01715 -0.12019 0.40602 52 19 H 1S 0.02301 -0.09573 -0.08664 0.38636 0.11979 53 20 H 1S 0.02307 -0.09620 0.08609 -0.38623 0.12013 54 21 H 1S 0.03365 0.00005 -0.01717 0.12062 0.40565 55 22 H 1S -0.01478 0.19603 -0.01698 0.22920 0.19852 56 23 H 1S -0.01473 0.19588 0.01810 -0.22901 0.19838 51 52 53 54 55 V V V V V Eigenvalues -- 0.22364 0.23137 0.23432 0.23886 0.24386 1 1 C 1S -0.00892 -0.02077 0.01823 -0.00125 -0.01398 2 1PX 0.01523 -0.00380 -0.00462 0.00664 -0.00042 3 1PY -0.01281 -0.01859 0.02276 -0.01360 -0.01294 4 1PZ 0.01117 0.01136 -0.02382 0.00218 0.00384 5 2 C 1S 0.00890 -0.02076 -0.01822 0.00126 -0.01398 6 1PX -0.01523 -0.00381 0.00462 -0.00664 -0.00042 7 1PY -0.01278 0.01856 0.02274 -0.01361 0.01293 8 1PZ -0.01115 0.01134 0.02381 -0.00218 0.00382 9 3 C 1S 0.00000 0.00215 0.00000 0.00000 0.00467 10 1PX 0.00000 -0.00238 0.00000 0.00000 0.00089 11 1PY 0.00372 0.00000 -0.00378 0.00522 0.00000 12 1PZ 0.00000 0.00293 0.00000 0.00000 0.00419 13 4 O 1S -0.00228 0.00096 0.00127 -0.00013 0.00092 14 1PX -0.00052 -0.00390 0.00101 -0.00448 -0.00340 15 1PY 0.00371 0.00041 -0.00200 0.00346 0.00068 16 1PZ 0.00123 -0.00638 0.00402 0.00104 -0.00474 17 5 H 1S 0.02707 0.04051 -0.05304 0.01772 0.02746 18 6 H 1S -0.02702 0.04048 0.05301 -0.01772 0.02745 19 7 H 1S 0.00000 0.00193 0.00000 0.00000 -0.00077 20 8 O 1S 0.00228 0.00096 -0.00127 0.00013 0.00092 21 1PX 0.00051 -0.00390 -0.00101 0.00448 -0.00340 22 1PY 0.00370 -0.00041 -0.00200 0.00347 -0.00068 23 1PZ -0.00123 -0.00638 -0.00402 -0.00104 -0.00474 24 9 H 1S 0.00000 -0.00161 0.00000 0.00000 -0.00760 25 10 C 1S -0.32097 0.04541 0.22949 0.25423 -0.30937 26 1PX 0.01117 0.02356 0.01836 0.07912 -0.08595 27 1PY -0.05076 0.05692 -0.03248 -0.19126 -0.24808 28 1PZ 0.14235 0.07286 -0.07396 0.16424 -0.08852 29 11 C 1S 0.32117 0.04546 -0.22949 -0.25419 -0.30937 30 1PX -0.01111 0.02357 -0.01837 -0.07906 -0.08577 31 1PY -0.05087 -0.05696 -0.03248 -0.19132 0.24767 32 1PZ -0.14228 0.07284 0.07394 -0.16422 -0.08799 33 12 C 1S -0.28861 -0.16328 0.05830 -0.20968 0.12780 34 1PX -0.02443 0.03124 0.06847 -0.03100 0.10359 35 1PY 0.00008 0.21797 0.10199 0.29114 -0.07236 36 1PZ -0.19420 0.05891 0.15143 -0.00464 0.20196 37 13 C 1S 0.14533 0.29726 0.34386 -0.13024 0.17251 38 1PX -0.19086 -0.10976 -0.15899 0.06977 -0.01569 39 1PY -0.01793 -0.18810 -0.09611 -0.06802 -0.09894 40 1PZ 0.15831 -0.08860 -0.14041 0.03171 -0.03877 41 14 C 1S -0.14521 0.29722 -0.34385 0.13017 0.17268 42 1PX 0.19078 -0.10969 0.15897 -0.06974 -0.01565 43 1PY -0.01794 0.18806 -0.09606 -0.06807 0.09888 44 1PZ -0.15822 -0.08872 0.14047 -0.03171 -0.03870 45 15 C 1S 0.28884 -0.16320 -0.05830 0.20967 0.12774 46 1PX 0.02448 0.03127 -0.06849 0.03092 0.10366 47 1PY 0.00052 -0.21791 0.10200 0.29114 0.07282 48 1PZ 0.19408 0.05898 -0.15144 0.00458 0.20191 49 16 H 1S 0.17258 -0.12167 -0.10912 -0.23294 0.39645 50 17 H 1S -0.17284 -0.12172 0.10915 0.23289 0.39586 51 18 H 1S 0.21174 0.30378 0.04835 0.37090 -0.14355 52 19 H 1S 0.05856 -0.27346 -0.31256 0.06845 -0.14000 53 20 H 1S -0.05860 -0.27346 0.31254 -0.06840 -0.14002 54 21 H 1S -0.21230 0.30369 -0.04838 -0.37089 -0.14386 55 22 H 1S 0.29965 -0.28655 0.33222 -0.10632 -0.12190 56 23 H 1S -0.29985 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.257456 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.257446 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.105450 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856728 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856725 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869337 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 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 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 H 0.872912 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.872912 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.869337 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.860057 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.860052 Mulliken charges: 1 1 C -0.011182 2 C -0.011145 3 C 0.203081 4 O -0.404416 5 H 0.176732 6 H 0.176730 7 H 0.109359 8 O -0.404441 9 H 0.132480 10 C -0.161672 11 C -0.161699 12 C -0.105417 13 C -0.257456 14 C -0.257446 15 C -0.105450 16 H 0.143272 17 H 0.143275 18 H 0.130663 19 H 0.127088 20 H 0.127088 21 H 0.130663 22 H 0.139943 23 H 0.139948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.165550 2 C 0.165585 3 C 0.444921 4 O -0.404416 8 O -0.404441 10 C -0.018399 11 C -0.018423 12 C 0.025246 13 C 0.009580 14 C 0.009586 15 C 0.025213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4837 Y= -0.0003 Z= -1.5968 Tot= 1.6685 N-N= 3.777347741812D+02 E-N=-6.792148292705D+02 KE=-3.749769949800D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.191561 -1.032468 2 O -1.078619 -1.122944 3 O -1.073569 -0.874783 4 O -0.968209 -0.938868 5 O -0.954839 -0.998298 6 O -0.939711 -0.984015 7 O -0.877311 -0.805150 8 O -0.800741 -0.721500 9 O -0.790256 -0.820179 10 O -0.759424 -0.792458 11 O -0.659819 -0.608142 12 O -0.632817 -0.579204 13 O -0.626507 -0.638714 14 O -0.597590 -0.632770 15 O -0.579335 -0.558589 16 O -0.577344 -0.510644 17 O -0.566767 -0.564668 18 O -0.524152 -0.498498 19 O -0.501570 -0.515235 20 O -0.497201 -0.471101 21 O -0.490215 -0.501694 22 O -0.486499 -0.355537 23 O -0.463090 -0.423428 24 O -0.450448 -0.458590 25 O -0.444241 -0.381643 26 O -0.426103 -0.450802 27 O -0.420797 -0.445803 28 O -0.389392 -0.393902 29 O -0.306841 -0.377346 30 O -0.303778 -0.291878 31 V 0.015029 -0.284449 32 V 0.016607 -0.307654 33 V 0.068258 -0.193326 34 V 0.087605 -0.144729 35 V 0.088912 -0.246872 36 V 0.118747 -0.125046 37 V 0.143883 -0.216448 38 V 0.151537 -0.227112 39 V 0.165390 -0.114932 40 V 0.173826 -0.182749 41 V 0.175051 -0.219717 42 V 0.183359 -0.250962 43 V 0.188476 -0.196104 44 V 0.189102 -0.255623 45 V 0.193821 -0.265899 46 V 0.203452 -0.240039 47 V 0.205845 -0.238385 48 V 0.206251 -0.239474 49 V 0.216409 -0.253676 50 V 0.220765 -0.269296 51 V 0.223636 -0.257888 52 V 0.231368 -0.261725 53 V 0.234319 -0.257365 54 V 0.238858 -0.240752 55 V 0.243857 -0.242746 56 V 0.244466 -0.215439 Total kinetic energy from orbitals=-3.749769949800D+01 1|1| IMPERIAL COLLEGE-CHWS-285|SP|RPM6|ZDO|C9H12O2|PY714|12-Dec-2016|0 ||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Ti tle Card Required||0,1|C,0,0.755764,0.691702,-0.890019|C,0,0.755721,-0 .691701,-0.889942|C,0,2.587365,-0.000002,0.20761|O,0,1.797133,1.14411, -0.083231|H,0,0.450533,1.346192,-1.694946|H,0,0.450572,-1.346223,-1.69 488|H,0,3.494673,-0.000059,-0.422284|O,0,1.797138,-1.144009,-0.08315|H ,0,2.855385,0.00008,1.26783|C,0,-0.813582,0.705795,1.466721|C,0,-0.813 403,-0.705633,1.466777|C,0,-1.102621,-1.366373,0.287008|C,0,-2.082762, -0.778962,-0.707169|C,0,-2.082788,0.778694,-0.707379|C,0,-1.102969,1.3 66405,0.286932|H,0,-0.370311,1.245512,2.29976|H,0,-0.369959,-1.245173, 2.299838|H,0,-0.963698,-2.44531,0.238462|H,0,-1.883064,-1.172022,-1.71 3117|H,0,-1.882778,1.1715,-1.713366|H,0,-0.964264,2.445366,0.238306|H, 0,-3.087864,1.139769,-0.449223|H,0,-3.087734,-1.140001,-0.448565||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.0002376|RMSD=6.797e-009|Dipole=-0 .1903197,-0.0001041,-0.6282237|PG=C01 [X(C9H12O2)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" 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 Mon Dec 12 20:28:50 2016.