Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4816. 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 10-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\singlepointredoxlt15.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 -0.94088 -0.77128 1.43478 C -1.7443 -1.42051 0.34834 C -1.7445 1.42054 0.34833 C -0.94083 0.77144 1.43465 H -1.30949 -1.1379 2.4154 H 0.10855 -1.135 1.35143 H -1.30913 1.13824 2.41532 H 0.1086 1.13508 1.35094 C -2.41592 -0.73094 -0.58596 H -2.99108 -1.22302 -1.36685 C -2.41606 0.73086 -0.58594 H -2.99138 1.22286 -1.36678 H -1.74208 2.50941 0.36848 H -1.74169 -2.50938 0.36847 C 1.15295 0.67218 -1.18677 H 0.62285 1.44895 -1.69408 C 1.15294 -0.67224 -1.18674 H 0.62283 -1.44903 -1.69402 O 2.08037 -1.16614 -0.25282 O 2.08038 1.16611 -0.25286 C 2.71584 -0.00001 0.34772 H 3.77739 -0.00002 0.06772 H 2.49686 0.00001 1.42273 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940877 -0.771281 1.434780 2 6 0 -1.744303 -1.420511 0.348344 3 6 0 -1.744499 1.420542 0.348325 4 6 0 -0.940826 0.771438 1.434653 5 1 0 -1.309491 -1.137904 2.415401 6 1 0 0.108546 -1.135000 1.351429 7 1 0 -1.309127 1.138241 2.415322 8 1 0 0.108599 1.135083 1.350942 9 6 0 -2.415918 -0.730936 -0.585956 10 1 0 -2.991081 -1.223021 -1.366853 11 6 0 -2.416057 0.730861 -0.585938 12 1 0 -2.991379 1.222856 -1.366776 13 1 0 -1.742084 2.509406 0.368475 14 1 0 -1.741686 -2.509375 0.368472 15 6 0 1.152946 0.672178 -1.186765 16 1 0 0.622854 1.448953 -1.694081 17 6 0 1.152938 -0.672244 -1.186737 18 1 0 0.622834 -1.449033 -1.694019 19 8 0 2.080370 -1.166144 -0.252822 20 8 0 2.080380 1.166105 -0.252863 21 6 0 2.715840 -0.000012 0.347723 22 1 0 3.777386 -0.000022 0.067722 23 1 0 2.496863 0.000009 1.422729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499112 0.000000 3 C 2.574933 2.841053 0.000000 4 C 1.542719 2.574934 1.499111 0.000000 5 H 1.109913 2.131115 3.317783 2.177927 0.000000 6 H 1.113790 2.126204 3.312218 2.177754 1.772815 7 H 2.177922 3.317980 2.131131 1.109911 2.276145 8 H 2.177763 3.312025 2.126194 1.113794 2.882798 9 C 2.502149 1.341453 2.439783 2.918199 3.224585 10 H 3.500936 2.129638 3.388839 4.003729 4.140101 11 C 2.918199 2.439782 1.341453 2.502147 3.704701 12 H 4.003730 3.388838 2.129639 3.500936 4.765165 13 H 3.541447 3.929969 1.089053 2.190727 4.204749 14 H 2.190726 1.089053 3.929970 3.541448 2.501528 15 C 3.652419 3.889725 3.363293 3.356422 4.723938 16 H 4.143002 4.243672 3.126754 3.562737 5.226244 17 C 3.356519 3.363091 3.889898 3.652362 4.388142 18 H 3.562853 3.126563 4.243807 4.142959 4.551705 19 O 3.483081 3.879978 4.656388 3.966033 4.314090 20 O 3.966056 4.656204 3.880189 3.482981 4.890738 21 C 3.892060 4.680886 4.681089 3.892012 4.666195 22 H 4.972494 5.708379 5.708586 4.972442 5.716878 23 H 3.523222 4.599964 4.600153 3.523202 4.094945 6 7 8 9 10 6 H 0.000000 7 H 2.882584 0.000000 8 H 2.270083 1.772812 0.000000 9 C 3.207748 3.704926 3.688738 0.000000 10 H 4.123650 4.765435 4.749219 1.087548 0.000000 11 C 3.688963 3.224719 3.207614 1.461797 2.181315 12 H 4.749490 4.140217 4.123537 2.181316 2.445877 13 H 4.203894 2.501425 2.505800 3.444533 4.301438 14 H 2.505687 4.204974 4.203674 2.127996 2.495405 15 C 3.286197 4.387944 2.782966 3.881558 4.560392 16 H 4.026966 4.551515 3.104052 3.900512 4.506334 17 C 2.783376 4.723817 3.285862 3.619546 4.184339 18 H 3.104491 5.226198 4.026646 3.313228 3.635726 19 O 2.542180 4.890590 3.428642 4.529568 5.192679 20 O 3.428843 4.313785 2.541864 4.891463 5.715646 21 C 3.015561 4.665935 3.015393 5.266967 6.083130 22 H 4.049255 5.716597 4.049088 6.270450 7.026086 23 H 2.645257 4.094676 2.645251 5.357659 6.276552 11 12 13 14 15 11 C 0.000000 12 H 1.087549 0.000000 13 H 2.127996 2.495405 0.000000 14 H 3.444532 4.301438 5.018781 0.000000 15 C 3.619699 4.184624 3.765020 4.573832 0.000000 16 H 3.313400 3.636059 3.312345 5.051092 1.068525 17 C 3.881673 4.560612 4.574137 3.764648 1.344422 18 H 3.900595 4.506508 5.051332 3.311971 2.244518 19 O 4.891569 5.715842 5.339179 4.098584 2.260927 20 O 4.529715 5.192953 4.098994 5.338857 1.405799 21 C 5.267093 6.083359 5.115730 5.115356 2.291098 22 H 6.270582 7.026336 6.070604 6.070211 2.985511 23 H 5.357767 6.276742 5.037578 5.037238 3.011210 16 17 18 19 20 16 H 0.000000 17 C 2.244519 0.000000 18 H 2.897986 1.068525 0.000000 19 O 3.322697 1.405797 2.069175 0.000000 20 O 2.069177 2.260928 3.322697 2.332249 0.000000 21 C 3.263289 2.291097 3.263288 1.457512 1.457512 22 H 3.892885 2.985511 3.892886 2.083855 2.083856 23 H 3.914825 3.011208 3.914821 2.083471 2.083470 21 22 23 21 C 0.000000 22 H 1.097853 0.000000 23 H 1.097082 1.864345 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 1.055970 0.771204 1.310604 2 6 0 1.742645 1.420538 0.146912 3 6 0 1.742899 -1.420515 0.146653 4 6 0 1.055939 -0.771515 1.310363 5 1 0 1.524072 1.137764 2.247844 6 1 0 0.003548 1.134898 1.336322 7 1 0 1.523750 -1.138381 2.247628 8 1 0 0.003493 -1.135185 1.335668 9 6 0 2.313988 0.731053 -0.851924 10 1 0 2.805245 1.223213 -1.688109 11 6 0 2.314159 -0.730744 -0.852034 12 1 0 2.805602 -1.222664 -1.688252 13 1 0 1.742605 -2.509380 0.166861 14 1 0 1.742101 2.509401 0.167287 15 6 0 -1.297859 -0.672121 -1.080311 16 1 0 -0.823093 -1.448843 -1.639817 17 6 0 -1.297877 0.672301 -1.080180 18 1 0 -0.823129 1.449143 -1.639534 19 8 0 -2.123699 1.166104 -0.055270 20 8 0 -2.123663 -1.166145 -0.055490 21 6 0 -2.693588 -0.000092 0.607719 22 1 0 -3.778410 -0.000092 0.439070 23 1 0 -2.364545 -0.000186 1.654295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8406950 0.7571676 0.7189426 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.995493999715 1.457363483145 2.476681835544 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 3.293121093186 2.684428079358 0.277623078525 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.293600970428 -2.684383988861 0.277134358099 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 1.995435858252 -1.457952902410 2.476227926024 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 H5 Shell 5 S 6 bf 17 - 17 2.880078132059 2.150062729357 4.247810229172 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 0.006704306952 2.144646358742 2.525283119698 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 2.879470805856 -2.151227954600 4.247400695198 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.006601500901 -2.145188730674 2.524046785787 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 C9 Shell 9 SP 6 bf 21 - 24 4.372802966985 1.381489133437 -1.609903668172 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 H10 Shell 10 S 6 bf 25 - 25 5.301145297937 2.311536989025 -3.190063489384 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 26 - 29 4.373127019396 -1.380906844394 -1.610110381245 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 30 - 30 5.301819642126 -2.310500675185 -3.190334035971 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.293046235198 -4.742041712844 0.315321238758 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.292094081240 4.742079845973 0.316125970975 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -2.452597282541 -1.270125180661 -2.041491521048 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 37 - 37 -1.555419734237 -2.737916286460 -3.098805263807 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 C17 Shell 17 SP 6 bf 38 - 41 -2.452631282132 1.270464194698 -2.041244224964 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -1.555487521777 2.738483565249 -3.098269649924 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 O19 Shell 19 SP 6 bf 43 - 46 -4.013209340360 2.203616854388 -0.104445028416 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 O20 Shell 20 SP 6 bf 47 - 50 -4.013141589140 -2.203695009921 -0.104860551454 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 C21 Shell 21 SP 6 bf 51 - 54 -5.090143823426 -0.000173144589 1.148423122956 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 H22 Shell 22 S 6 bf 55 - 55 -7.140159560022 -0.000173616958 0.829722306977 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 -4.468342869400 -0.000352245697 3.126163577178 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 361.7876786050 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) = -0.585503846902E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9984 ********************************************************************** 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 -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 1 1 C 1S 0.02420 0.00638 0.36371 -0.02441 -0.39666 2 1PX -0.00621 -0.00240 0.04162 -0.00420 0.03853 3 1PY -0.00329 0.00435 -0.05159 0.00406 0.07256 4 1PZ -0.00375 -0.00148 -0.07209 -0.00316 -0.06504 5 2 C 1S 0.01342 0.00657 0.36774 -0.01289 0.06416 6 1PX -0.00408 -0.00216 0.00236 -0.00337 0.11633 7 1PY -0.00449 0.00034 -0.11758 0.00431 -0.03046 8 1PZ 0.00191 0.00048 -0.00799 -0.00604 -0.20005 9 3 C 1S 0.01342 -0.00841 0.36770 -0.01290 0.06418 10 1PX -0.00408 0.00215 0.00235 -0.00337 0.11634 11 1PY 0.00449 -0.00025 0.11758 -0.00430 0.03051 12 1PZ 0.00191 -0.00045 -0.00797 -0.00603 -0.20004 13 4 C 1S 0.02420 -0.00821 0.36367 -0.02440 -0.39665 14 1PX -0.00621 0.00220 0.04164 -0.00421 0.03853 15 1PY 0.00329 0.00409 0.05163 -0.00406 -0.07255 16 1PZ -0.00375 0.00185 -0.07206 -0.00316 -0.06507 17 5 H 1S 0.00798 0.00241 0.13820 -0.01240 -0.18733 18 6 H 1S 0.02261 0.00990 0.13798 -0.00804 -0.18560 19 7 H 1S 0.00798 -0.00310 0.13818 -0.01240 -0.18733 20 8 H 1S 0.02262 -0.01060 0.13793 -0.00803 -0.18558 21 9 C 1S 0.00835 0.00202 0.35557 -0.00857 0.40535 22 1PX -0.00340 -0.00115 -0.06067 -0.00221 0.01030 23 1PY -0.00099 0.00219 -0.04486 0.00114 -0.07202 24 1PZ 0.00352 0.00090 0.10400 -0.00592 -0.01731 25 10 H 1S 0.00203 0.00088 0.10758 -0.00175 0.17954 26 11 C 1S 0.00835 -0.00380 0.35555 -0.00858 0.40536 27 1PX -0.00340 0.00145 -0.06068 -0.00221 0.01028 28 1PY 0.00099 0.00197 0.04484 -0.00113 0.07202 29 1PZ 0.00352 -0.00142 0.10400 -0.00592 -0.01730 30 12 H 1S 0.00203 -0.00142 0.10757 -0.00175 0.17954 31 13 H 1S 0.00463 -0.00404 0.11778 -0.00342 0.01212 32 14 H 1S 0.00463 0.00345 0.11780 -0.00341 0.01212 33 15 C 1S 0.29910 -0.15414 0.01027 0.46531 -0.00892 34 1PX -0.11358 0.09073 0.02017 0.03774 -0.01112 35 1PY 0.07632 0.11712 0.00277 0.12857 -0.00596 36 1PZ 0.14119 -0.11271 -0.00552 -0.04649 -0.00081 37 16 H 1S 0.06380 -0.06229 0.01270 0.18853 -0.00305 38 17 C 1S 0.29910 0.15408 0.01104 0.46532 -0.00892 39 1PX -0.11358 -0.09083 0.01972 0.03774 -0.01112 40 1PY -0.07635 0.11711 -0.00218 -0.12856 0.00596 41 1PZ 0.14118 0.11276 -0.00495 -0.04652 -0.00081 42 18 H 1S 0.06380 0.06223 0.01302 0.18854 -0.00305 43 19 O 1S 0.47965 0.62810 -0.03269 -0.14057 0.02565 44 1PX 0.04118 0.03950 0.00894 0.17220 -0.01008 45 1PY -0.21731 -0.09052 0.01165 0.05822 -0.00298 46 1PZ -0.05407 -0.05198 0.00113 -0.20945 -0.00571 47 20 O 1S 0.47964 -0.62793 -0.03584 -0.14056 0.02567 48 1PX 0.04118 -0.03954 0.00874 0.17220 -0.01009 49 1PY 0.21732 -0.09047 -0.01211 -0.05818 0.00298 50 1PZ -0.05403 0.05196 0.00139 -0.20946 -0.00571 51 21 C 1S 0.33041 0.00006 -0.02301 -0.42724 0.00293 52 1PX 0.12760 0.00000 -0.00175 0.01766 -0.00433 53 1PY 0.00002 0.24724 0.00062 0.00000 0.00000 54 1PZ -0.14976 -0.00001 0.01334 -0.02679 -0.01505 55 22 H 1S 0.10192 0.00002 -0.01005 -0.19306 0.00428 56 23 H 1S 0.10205 0.00000 -0.00078 -0.19753 -0.01230 6 7 8 9 10 O O O O O Eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 1 1 C 1S 0.23116 -0.01864 -0.02209 -0.35683 -0.14488 2 1PX 0.04254 -0.00805 0.00811 0.01540 0.09676 3 1PY 0.13961 0.00223 -0.01188 -0.19642 0.16513 4 1PZ -0.07283 -0.00187 -0.00217 -0.02833 -0.16289 5 2 C 1S 0.46964 -0.00907 0.01861 0.02480 0.36062 6 1PX 0.01395 0.00008 0.02042 0.15987 -0.00706 7 1PY -0.00190 0.00063 -0.00197 -0.01556 0.14668 8 1PZ -0.02748 -0.00882 -0.02040 -0.27690 0.01337 9 3 C 1S -0.46964 -0.00907 -0.01862 -0.02480 0.36061 10 1PX -0.01394 0.00008 -0.02042 -0.15991 -0.00703 11 1PY -0.00191 -0.00063 -0.00197 -0.01564 -0.14669 12 1PZ 0.02748 -0.00881 0.02039 0.27688 0.01335 13 4 C 1S -0.23117 -0.01864 0.02209 0.35683 -0.14488 14 1PX -0.04256 -0.00805 -0.00811 -0.01541 0.09679 15 1PY 0.13959 -0.00223 -0.01188 -0.19643 -0.16508 16 1PZ 0.07285 -0.00187 0.00217 0.02826 -0.16292 17 5 H 1S 0.10528 -0.01069 -0.01116 -0.20536 -0.09049 18 6 H 1S 0.10484 0.00066 -0.01960 -0.20125 -0.08945 19 7 H 1S -0.10529 -0.01068 0.01116 0.20537 -0.09050 20 8 H 1S -0.10484 0.00066 0.01961 0.20125 -0.08944 21 9 C 1S 0.26655 0.00600 0.03308 0.28310 -0.21070 22 1PX -0.05486 -0.00098 0.00133 0.00244 -0.11723 23 1PY 0.18184 -0.00275 0.02120 0.17946 0.24169 24 1PZ 0.09485 -0.00585 0.00504 -0.00431 0.20513 25 10 H 1S 0.11431 0.00437 0.01825 0.17633 -0.15811 26 11 C 1S -0.26654 0.00600 -0.03306 -0.28311 -0.21070 27 1PX 0.05483 -0.00098 -0.00133 -0.00249 -0.11718 28 1PY 0.18187 0.00275 0.02122 0.17946 -0.24175 29 1PZ -0.09481 -0.00585 -0.00504 0.00433 0.20508 30 12 H 1S -0.11430 0.00437 -0.01824 -0.17633 -0.15811 31 13 H 1S -0.21525 -0.00386 -0.00617 0.00261 0.25234 32 14 H 1S 0.21525 -0.00386 0.00615 -0.00261 0.25234 33 15 C 1S -0.01001 0.21571 0.35510 -0.03112 0.00144 34 1PX -0.00759 0.09866 0.00701 0.00344 -0.00131 35 1PY 0.00788 0.21919 -0.26059 0.02272 -0.00228 36 1PZ 0.00186 -0.12548 -0.00593 0.00337 -0.00722 37 16 H 1S -0.01347 0.07720 0.26959 -0.02424 0.00524 38 17 C 1S 0.01000 0.21571 -0.35510 0.03111 0.00143 39 1PX 0.00760 0.09866 -0.00700 -0.00343 -0.00131 40 1PY 0.00788 -0.21917 -0.26059 0.02273 0.00228 41 1PZ -0.00186 -0.12552 0.00589 -0.00336 -0.00722 42 18 H 1S 0.01347 0.07720 -0.26959 0.02425 0.00524 43 19 O 1S -0.01695 -0.36626 0.13417 -0.00446 0.00192 44 1PX 0.00840 -0.09961 -0.25629 0.01465 -0.01230 45 1PY 0.00382 -0.17185 -0.06514 0.00424 -0.00203 46 1PZ -0.00325 0.11643 0.31011 -0.03389 -0.00381 47 20 O 1S 0.01696 -0.36627 -0.13416 0.00446 0.00192 48 1PX -0.00840 -0.09961 0.25629 -0.01464 -0.01229 49 1PY 0.00382 0.17183 -0.06508 0.00423 0.00203 50 1PZ 0.00326 0.11646 -0.31013 0.03391 -0.00383 51 21 C 1S 0.00001 0.47911 0.00000 0.00000 0.00973 52 1PX 0.00000 -0.08352 0.00000 0.00000 -0.01338 53 1PY -0.01070 -0.00001 0.29933 -0.02506 0.00001 54 1PZ 0.00000 0.09809 0.00003 0.00000 -0.01028 55 22 H 1S 0.00000 0.25001 0.00000 0.00000 0.01284 56 23 H 1S 0.00000 0.25176 0.00000 0.00000 -0.00743 11 12 13 14 15 O O O O O Eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 1 1 C 1S 0.00599 -0.02210 -0.02241 -0.19195 0.00553 2 1PX 0.03512 -0.12735 0.05429 0.10243 0.06493 3 1PY -0.01262 0.07290 -0.13140 -0.06663 -0.00056 4 1PZ -0.00115 0.02799 -0.20328 -0.17384 0.04128 5 2 C 1S 0.00593 0.01400 -0.02293 0.23799 -0.00099 6 1PX 0.01549 -0.01703 -0.02406 -0.03817 0.01705 7 1PY -0.02273 0.13764 -0.32148 0.20808 0.00903 8 1PZ 0.01280 -0.03374 -0.00232 0.07158 0.01566 9 3 C 1S 0.00594 0.01397 -0.02295 -0.23799 -0.00117 10 1PX 0.01548 -0.01698 -0.02412 0.03797 0.01708 11 1PY 0.02271 -0.13761 0.32149 0.20809 -0.00888 12 1PZ 0.01281 -0.03379 -0.00229 -0.07164 0.01561 13 4 C 1S 0.00599 -0.02209 -0.02240 0.19196 0.00568 14 1PX 0.03512 -0.12736 0.05427 -0.10290 0.06485 15 1PY 0.01262 -0.07290 0.13145 -0.06668 0.00050 16 1PZ -0.00115 0.02798 -0.20325 0.17354 0.04142 17 5 H 1S 0.00882 -0.01313 -0.13990 -0.17650 0.04549 18 6 H 1S -0.02786 0.10633 -0.06850 -0.17258 -0.04364 19 7 H 1S 0.00882 -0.01310 -0.13993 0.17625 0.04562 20 8 H 1S -0.02787 0.10635 -0.06844 0.17284 -0.04351 21 9 C 1S -0.00048 0.01382 -0.03429 -0.23565 -0.00180 22 1PX 0.00291 0.04100 -0.16711 -0.09657 0.01526 23 1PY -0.01000 0.07923 -0.17561 -0.11091 0.00404 24 1PZ 0.02731 -0.10726 0.26237 0.16895 -0.00653 25 10 H 1S -0.01603 0.09465 -0.24858 -0.27133 0.00882 26 11 C 1S -0.00050 0.01385 -0.03427 0.23565 -0.00163 27 1PX 0.00291 0.04103 -0.16716 0.09653 0.01534 28 1PY 0.01000 -0.07923 0.17552 -0.11086 -0.00411 29 1PZ 0.02731 -0.10729 0.26238 -0.16903 -0.00666 30 12 H 1S -0.01604 0.09468 -0.24856 0.27135 0.00903 31 13 H 1S -0.01255 0.09527 -0.22091 -0.26603 0.00584 32 14 H 1S -0.01256 0.09530 -0.22089 0.26603 0.00603 33 15 C 1S -0.10247 -0.01326 0.00312 -0.00042 0.02212 34 1PX -0.18010 0.13514 0.07697 0.00457 0.19981 35 1PY 0.28380 0.03117 0.00382 0.00045 0.21392 36 1PZ 0.19038 0.14282 0.03924 0.00435 -0.26077 37 16 H 1S -0.29581 -0.02916 0.00707 -0.00110 0.05598 38 17 C 1S -0.10247 -0.01326 0.00312 0.00038 0.02214 39 1PX -0.18010 0.13514 0.07696 -0.00472 0.19983 40 1PY -0.28384 -0.03119 -0.00382 0.00059 -0.21385 41 1PZ 0.19032 0.14281 0.03925 -0.00419 -0.26083 42 18 H 1S -0.29581 -0.02915 0.00706 0.00105 0.05600 43 19 O 1S -0.18735 -0.01991 0.01357 0.00270 0.17365 44 1PX -0.00007 0.28128 0.10446 -0.01484 -0.27885 45 1PY -0.33581 -0.03895 0.00838 -0.00058 0.02773 46 1PZ -0.05025 0.23106 0.10844 -0.01349 0.34477 47 20 O 1S -0.18734 -0.01991 0.01357 -0.00283 0.17365 48 1PX -0.00008 0.28129 0.10445 0.01491 -0.27882 49 1PY 0.33582 0.03892 -0.00840 -0.00054 -0.02781 50 1PZ -0.05019 0.23107 0.10845 0.01320 0.34475 51 21 C 1S -0.11673 -0.01876 -0.00105 0.00004 -0.14580 52 1PX 0.18229 0.43447 0.16937 -0.00015 0.22011 53 1PY 0.00003 -0.00002 -0.00002 -0.00109 0.00004 54 1PZ -0.28510 0.31599 0.14344 -0.00002 -0.23735 55 22 H 1S -0.15521 -0.31805 -0.12384 0.00013 -0.20834 56 23 H 1S -0.20862 0.27316 0.11930 -0.00002 -0.19733 16 17 18 19 20 O O O O O Eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 1 1 C 1S -0.00367 -0.00895 -0.00556 -0.04248 0.00025 2 1PX -0.01240 0.43095 0.14638 -0.08613 0.01618 3 1PY -0.00196 0.00141 0.28648 0.01228 -0.00543 4 1PZ -0.00399 0.25751 -0.23432 0.15959 0.01159 5 2 C 1S -0.00621 0.00065 0.02683 -0.07510 -0.00437 6 1PX -0.01313 0.17574 -0.20317 -0.00967 -0.00575 7 1PY 0.00348 -0.01181 0.03265 0.45990 -0.00303 8 1PZ -0.00819 0.09080 0.35643 0.03200 -0.00626 9 3 C 1S 0.00621 0.00043 0.02683 0.07510 -0.00439 10 1PX 0.01313 0.17573 -0.20323 0.00958 -0.00575 11 1PY 0.00349 0.01197 -0.03275 0.45992 0.00293 12 1PZ 0.00819 0.09080 0.35639 -0.03192 -0.00625 13 4 C 1S 0.00367 -0.00878 -0.00555 0.04248 0.00024 14 1PX 0.01240 0.43081 0.14638 0.08622 0.01616 15 1PY -0.00194 -0.00156 -0.28641 0.01233 0.00542 16 1PZ 0.00399 0.25773 -0.23440 -0.15953 0.01162 17 5 H 1S -0.00796 0.27404 -0.03362 0.05467 0.01121 18 6 H 1S 0.00854 -0.27349 -0.03877 0.04499 -0.01230 19 7 H 1S 0.00796 0.27417 -0.03366 -0.05464 0.01122 20 8 H 1S -0.00855 -0.27334 -0.03873 -0.04502 -0.01229 21 9 C 1S -0.00343 0.00069 0.00518 -0.02932 -0.00163 22 1PX -0.00636 0.10514 0.10478 0.16472 -0.01220 23 1PY -0.00179 -0.00603 -0.34867 0.02499 -0.00019 24 1PZ -0.00696 0.08508 -0.18141 -0.27999 -0.00439 25 10 H 1S -0.00006 -0.01396 0.02853 0.20443 -0.00204 26 11 C 1S 0.00343 0.00090 0.00518 0.02932 -0.00164 27 1PX 0.00635 0.10525 0.10469 -0.16477 -0.01216 28 1PY -0.00179 0.00595 0.34872 0.02490 0.00018 29 1PZ 0.00697 0.08488 -0.18136 0.27998 -0.00445 30 12 H 1S 0.00005 -0.01367 0.02853 -0.20443 -0.00200 31 13 H 1S -0.00043 -0.00680 0.04749 -0.30448 -0.00344 32 14 H 1S 0.00042 -0.00659 0.04749 0.30448 -0.00350 33 15 C 1S -0.19625 0.01781 0.00014 0.00393 -0.03873 34 1PX -0.20514 -0.02411 0.00532 -0.00272 0.06940 35 1PY 0.13674 -0.02661 -0.00476 -0.00101 -0.43485 36 1PZ 0.25399 0.02406 0.00640 -0.00164 -0.07012 37 16 H 1S -0.33252 0.00173 0.00160 0.00067 0.26610 38 17 C 1S 0.19625 0.01781 0.00014 -0.00394 -0.03874 39 1PX 0.20513 -0.02411 0.00532 0.00272 0.06939 40 1PY 0.13681 0.02660 0.00476 -0.00092 0.43487 41 1PZ -0.25395 0.02407 0.00639 0.00162 -0.07004 42 18 H 1S 0.33251 0.00173 0.00161 -0.00061 0.26610 43 19 O 1S -0.08613 -0.01055 -0.00202 0.00311 -0.13874 44 1PX -0.23448 0.09639 0.00945 0.01043 0.00990 45 1PY -0.12815 0.01234 -0.00349 0.01048 -0.33298 46 1PZ 0.27539 -0.00454 0.00360 0.00934 -0.00914 47 20 O 1S 0.08612 -0.01055 -0.00202 -0.00314 -0.13874 48 1PX 0.23451 0.09639 0.00946 -0.01043 0.00989 49 1PY -0.12809 -0.01233 0.00348 0.01055 0.33300 50 1PZ -0.27543 -0.00455 0.00360 -0.00934 -0.00908 51 21 C 1S 0.00000 0.03482 0.00483 0.00001 0.07684 52 1PX -0.00001 0.07706 0.00551 0.00004 0.25775 53 1PY 0.37482 -0.00002 0.00000 -0.00566 0.00003 54 1PZ 0.00004 0.16733 0.00620 -0.00002 -0.30337 55 22 H 1S 0.00001 -0.05327 -0.00212 -0.00002 -0.12139 56 23 H 1S 0.00001 0.13723 0.00428 0.00000 -0.12652 21 22 23 24 25 O O O O O Eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 1 1 C 1S -0.00079 0.08887 0.01348 -0.00356 0.01162 2 1PX -0.01087 0.16677 0.25109 0.05487 -0.32622 3 1PY -0.00096 -0.36685 0.00774 -0.01618 0.00820 4 1PZ -0.00840 -0.27381 0.13723 0.01084 -0.22620 5 2 C 1S 0.00005 0.01880 -0.00173 -0.00347 -0.00165 6 1PX -0.00782 -0.04839 0.11117 0.00363 -0.19653 7 1PY -0.00706 -0.04540 -0.00743 -0.00789 -0.00049 8 1PZ 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H 0.867349 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867348 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.017783 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808441 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.017772 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808442 19 O 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 C 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.402993 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.402995 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.801858 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.868004 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870987 Mulliken charges: 1 1 C -0.261013 2 C -0.120625 3 C -0.120625 4 C -0.261022 5 H 0.137525 6 H 0.148600 7 H 0.137522 8 H 0.148611 9 C -0.177684 10 H 0.140183 11 C -0.177683 12 H 0.140184 13 H 0.132651 14 H 0.132652 15 C -0.017783 16 H 0.191559 17 C -0.017772 18 H 0.191558 19 O -0.402993 20 O -0.402995 21 C 0.198142 22 H 0.131996 23 H 0.129013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025112 2 C 0.012026 3 C 0.012027 4 C 0.025110 9 C -0.037501 11 C -0.037499 15 C 0.173776 17 C 0.173786 19 O -0.402993 20 O -0.402995 21 C 0.459151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2391 Y= 0.0000 Z= 0.3944 Tot= 0.4612 N-N= 3.617876786050D+02 E-N=-6.474834922763D+02 KE=-3.714473073258D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181809 -1.009053 2 O -1.071363 -0.858130 3 O -1.071137 -1.114485 4 O -0.979094 -0.925786 5 O -0.952699 -0.998356 6 O -0.949683 -0.984774 7 O -0.886481 -0.795768 8 O -0.813322 -0.718472 9 O -0.797136 -0.824491 10 O -0.760617 -0.785300 11 O -0.659851 -0.595854 12 O -0.639945 -0.585717 13 O -0.630511 -0.636382 14 O -0.588085 -0.652112 15 O -0.583026 -0.459975 16 O -0.577081 -0.509531 17 O -0.567027 -0.600576 18 O -0.534150 -0.496594 19 O -0.511674 -0.531434 20 O -0.507444 -0.438661 21 O -0.495154 -0.324223 22 O -0.483286 -0.508371 23 O -0.470433 -0.379390 24 O -0.466817 -0.436560 25 O -0.451550 -0.428858 26 O -0.427179 -0.445185 27 O -0.416832 -0.443096 28 O -0.414498 -0.447731 29 O -0.322166 -0.378862 30 O -0.322068 -0.258640 31 V 0.021108 -0.299154 32 V 0.029792 -0.254010 33 V 0.048934 -0.179868 34 V 0.070660 -0.142409 35 V 0.079814 -0.258059 36 V 0.099430 -0.125475 37 V 0.148259 -0.216102 38 V 0.151852 -0.098805 39 V 0.154064 -0.223900 40 V 0.168930 -0.200638 41 V 0.171699 -0.217101 42 V 0.172950 -0.268138 43 V 0.179981 -0.240940 44 V 0.182762 -0.195034 45 V 0.200151 -0.274937 46 V 0.204475 -0.224117 47 V 0.206036 -0.250963 48 V 0.210519 -0.214738 49 V 0.216809 -0.251407 50 V 0.220903 -0.256696 51 V 0.222264 -0.250881 52 V 0.229731 -0.263691 53 V 0.232583 -0.243018 54 V 0.238070 -0.260327 55 V 0.240838 -0.189516 56 V 0.242254 -0.228702 Total kinetic energy from orbitals=-3.714473073258D+01 1|1| IMPERIAL COLLEGE-CHWS-268|SP|RPM6|ZDO|C9H12O2|XLT15|10-Feb-2018|0 ||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Ti tle Card Required||0,1|C,0,-0.940877,-0.771281,1.43478|C,0,-1.744303,- 1.420511,0.348344|C,0,-1.744499,1.420542,0.348325|C,0,-0.940826,0.7714 38,1.434653|H,0,-1.309491,-1.137904,2.415401|H,0,0.108546,-1.135,1.351 429|H,0,-1.309127,1.138241,2.415322|H,0,0.108599,1.135083,1.350942|C,0 ,-2.415918,-0.730936,-0.585956|H,0,-2.991081,-1.223021,-1.366853|C,0,- 2.416057,0.730861,-0.585938|H,0,-2.991379,1.222856,-1.366776|H,0,-1.74 2084,2.509406,0.368475|H,0,-1.741686,-2.509375,0.368472|C,0,1.152946,0 .672178,-1.186765|H,0,0.622854,1.448953,-1.694081|C,0,1.152938,-0.6722 44,-1.186737|H,0,0.622834,-1.449033,-1.694019|O,0,2.08037,-1.166144,-0 .252822|O,0,2.08038,1.166105,-0.252863|C,0,2.71584,-0.000012,0.347723| H,0,3.777386,-0.000022,0.067722|H,0,2.496863,0.000009,1.422729||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0585504|RMSD=9.889e-009|Dipole=0.10 96322,0.0000015,0.1446084|PG=C01 [X(C9H12O2)]||@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 18:50:26 2018.