Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13560. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\single point ener gy.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 1.74507 -1.4205 0.34759 C 1.74395 1.42056 0.3489 C 0.94095 -0.77215 1.43404 H -0.10842 -1.13581 1.34966 H 1.30886 -1.13957 2.41462 C 0.94093 0.77057 1.43518 H -0.10855 1.13428 1.35246 H 1.30989 1.13657 2.4159 H 1.74091 2.50941 0.36947 H 1.74308 -2.50937 0.36729 C -1.15325 0.67289 -1.18623 H -0.62337 1.45013 -1.69304 C -1.15289 -0.67153 -1.18708 H -0.62258 -1.44785 -1.69487 O -2.08082 1.16596 -0.25202 O -2.08018 -1.16628 -0.25347 C -2.71596 -0.00071 0.34783 H -3.77751 -0.00083 0.06783 H -2.49698 -0.00132 1.42283 C 2.41577 0.73162 -0.58573 H 2.99068 1.22425 -1.36648 C 2.41649 -0.73017 -0.5863 H 2.99211 -1.22163 -1.36726 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.745074 -1.420497 0.347589 2 6 0 1.743953 1.420555 0.348900 3 6 0 0.940951 -0.772151 1.434036 4 1 0 -0.108423 -1.135806 1.349659 5 1 0 1.308861 -1.139572 2.414618 6 6 0 0.940925 0.770567 1.435178 7 1 0 -0.108547 1.134275 1.352456 8 1 0 1.309890 1.136570 2.415903 9 1 0 1.740909 2.509410 0.369472 10 1 0 1.743080 -2.509371 0.367291 11 6 0 -1.153253 0.672889 -1.186229 12 1 0 -0.623368 1.450132 -1.693044 13 6 0 -1.152890 -0.671533 -1.187079 14 1 0 -0.622584 -1.447853 -1.694870 15 8 0 -2.080821 1.165964 -0.252016 16 8 0 -2.080179 -1.166284 -0.253468 17 6 0 -2.715961 -0.000708 0.347827 18 1 0 -3.777509 -0.000825 0.067834 19 1 0 -2.496976 -0.001317 1.422831 20 6 0 2.415771 0.731623 -0.585729 21 1 0 2.990675 1.224252 -1.366475 22 6 0 2.416488 -0.730173 -0.586301 23 1 0 2.992113 -1.221625 -1.367259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841053 0.000000 3 C 1.499111 2.574935 0.000000 4 H 2.126181 3.311766 1.113800 0.000000 5 H 2.131152 3.318244 1.109909 1.772807 0.000000 6 C 2.574930 1.499112 1.542718 2.177775 2.177914 7 H 3.312481 2.126226 2.177742 2.270083 2.882293 8 H 3.317514 2.131094 2.177934 2.883085 2.276143 9 H 3.929970 1.089054 3.541451 4.203379 4.205277 10 H 1.089054 3.929969 2.190728 2.505951 2.501288 11 C 3.890394 3.362949 3.652344 3.285388 4.723676 12 H 4.244315 3.126439 4.142978 4.026200 5.226181 13 C 3.363681 3.889443 3.356268 2.782355 4.387653 14 H 3.127010 4.243260 3.562481 3.103368 4.551199 15 O 4.656907 3.880053 3.966127 3.428391 4.890437 16 O 3.880522 4.656025 3.482849 2.541410 4.313350 17 C 4.681520 4.680900 3.892041 3.015190 4.665601 18 H 5.708998 5.708403 4.972456 4.048882 5.716231 19 H 4.600566 4.600057 3.523301 2.645299 4.094345 20 C 2.439782 1.341454 2.918198 3.688438 3.705226 21 H 3.388840 2.129639 4.003730 4.748859 4.765798 22 C 1.341452 2.439782 2.502146 3.207437 3.224897 23 H 2.129638 3.388838 3.500935 4.123388 4.140370 6 7 8 9 10 6 C 0.000000 7 H 1.113785 0.000000 8 H 1.109917 1.772819 0.000000 9 H 2.190726 2.505542 2.501669 0.000000 10 H 3.541444 4.204192 4.204444 5.018782 0.000000 11 C 3.356620 2.783740 4.388329 3.764198 4.574817 12 H 3.562947 3.104815 4.551841 3.311472 5.052002 13 C 3.652389 3.286462 4.723981 4.573327 3.765681 14 H 4.142843 4.027135 5.226103 5.050499 3.312959 15 O 3.483376 2.542676 4.314577 4.098380 5.339836 16 O 3.966105 3.429125 4.890935 5.338492 4.099577 17 C 3.892302 3.015970 4.666671 5.115159 5.116328 18 H 4.972755 4.049690 5.717405 6.070025 6.071193 19 H 3.523510 2.645584 4.095511 5.037160 5.038112 20 C 2.502150 3.207939 3.224399 2.127998 3.444532 21 H 3.500938 4.123816 4.139941 2.495407 4.301439 22 C 2.918199 3.689275 3.704392 3.444533 2.127995 23 H 4.003730 4.749864 4.764795 4.301438 2.495403 11 12 13 14 15 11 C 0.000000 12 H 1.068525 0.000000 13 C 1.344422 2.244517 0.000000 14 H 2.244520 2.897986 1.068527 0.000000 15 O 1.405795 2.069174 2.260928 3.322698 0.000000 16 O 2.260927 3.322696 1.405800 2.069180 2.332249 17 C 2.291095 3.263286 2.291099 3.263291 1.457511 18 H 2.985512 3.892887 2.985512 3.892887 2.083855 19 H 3.011202 3.914816 3.011210 3.914827 2.083469 20 C 3.619666 3.313422 3.881470 3.900245 4.529830 21 H 4.184331 3.635791 4.560188 4.505955 5.192830 22 C 3.882209 3.901197 3.620060 3.313601 4.892123 23 H 4.561361 4.507341 4.185226 3.636556 5.716556 16 17 18 19 20 16 O 0.000000 17 C 1.457512 0.000000 18 H 2.083857 1.097853 0.000000 19 H 2.083470 1.097082 1.864345 0.000000 20 C 4.891423 5.267116 6.270593 5.357854 0.000000 21 H 5.715506 6.083178 7.026121 6.276668 1.087549 22 C 4.530009 5.267518 6.271000 5.358169 1.461796 23 H 5.193432 6.083935 7.026922 6.277249 2.181315 21 22 23 21 H 0.000000 22 C 2.181316 0.000000 23 H 2.445878 1.087550 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 1.743340 -1.420488 0.146230 2 6 0 1.742387 1.420565 0.147354 3 6 0 1.055892 -0.772014 1.309945 4 1 0 0.003416 -1.135656 1.334582 5 1 0 1.523236 -1.139341 2.247259 6 6 0 1.055999 0.770704 1.310923 7 1 0 0.003603 1.134425 1.337140 8 1 0 1.524414 1.136801 2.248193 9 1 0 1.741497 2.509422 0.168017 10 1 0 1.743384 -2.509359 0.166146 11 6 0 -1.298051 0.672799 -1.079843 12 1 0 -0.823414 1.449979 -1.638821 13 6 0 -1.297791 -0.671623 -1.080586 14 1 0 -0.822850 -1.448006 -1.640416 15 8 0 -2.124027 1.165989 -0.054763 16 8 0 -2.123560 -1.166260 -0.056031 17 6 0 -2.693737 -0.000609 0.607670 18 1 0 -3.778550 -0.000734 0.438961 19 1 0 -2.364752 -0.001112 1.654263 20 6 0 2.313939 0.731523 -0.851670 21 1 0 2.805022 1.224060 -1.687736 22 6 0 2.314579 -0.730273 -0.852160 23 1 0 2.806348 -1.221817 -1.688410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8407627 0.7571095 0.7188801 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.294434543026 -2.684332460787 0.276335003691 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 3.292633797094 2.684478016065 0.278458564059 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 1.995347646596 -1.458894717130 2.475436858076 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 H4 Shell 4 S 6 bf 13 - 13 0.006454859597 -2.146079676678 2.521994776987 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 H5 Shell 5 S 6 bf 14 - 14 2.878498995957 -2.153043378752 4.246703489255 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 C6 Shell 6 SP 6 bf 15 - 18 1.995549147111 1.456420009839 2.477284531433 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 19 - 19 0.006808417341 2.143752236929 2.526829044817 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 2.880724339283 2.148241827685 4.248469285376 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 21 - 21 3.290951920400 4.742119861892 0.317505956938 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 22 - 22 3.294517836100 -4.742002202739 0.313970943021 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 23 - 26 -2.452961248745 1.271405862523 -2.040607175537 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 27 - 27 -1.556026814364 2.740063800424 -3.096922635110 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 28 - 31 -2.452468765731 -1.269183689343 -2.042010930816 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 H14 Shell 14 S 6 bf 32 - 32 -1.554961141960 -2.736334540959 -3.099937110303 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 O15 Shell 15 SP 6 bf 33 - 36 -4.013828609212 2.203399069418 -0.103487714143 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 O16 Shell 16 SP 6 bf 37 - 40 -4.012946777762 -2.203911206599 -0.105882915949 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 C17 Shell 17 SP 6 bf 41 - 44 -5.090425909010 -0.001150975404 1.148329417148 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 -7.140423988277 -0.001386190114 0.829516362505 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 -4.468733510584 -0.002101445587 3.126103393177 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 C20 Shell 20 SP 6 bf 47 - 50 4.372710392009 1.382378332402 -1.609422619972 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 H21 Shell 21 S 6 bf 51 - 51 5.300722479592 2.313138879702 -3.189359042980 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 C22 Shell 22 SP 6 bf 52 - 55 4.373920512576 -1.380015892825 -1.610349909266 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 H23 Shell 23 S 6 bf 56 - 56 5.303229013166 -2.308898986394 -3.190631855833 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 361.7844049925 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) = -0.585507658897E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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 -0.50745 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 -- 0.20447 0.20603 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 0.01342 -0.01156 0.36762 -0.01293 0.06422 2 1PX -0.00408 0.00213 0.00233 -0.00338 0.11637 3 1PY 0.00449 -0.00125 0.11757 -0.00431 0.03060 4 1PZ 0.00191 -0.00038 -0.00795 -0.00601 -0.20001 5 2 C 1S 0.01342 0.00341 0.36779 -0.01287 0.06412 6 1PX -0.00408 -0.00218 0.00238 -0.00339 0.11634 7 1PY -0.00449 0.00135 -0.11757 0.00431 -0.03037 8 1PZ 0.00191 0.00055 -0.00801 -0.00602 -0.20006 9 3 C 1S 0.02421 -0.01134 0.36359 -0.02437 -0.39663 10 1PX -0.00621 0.00184 0.04168 -0.00422 0.03854 11 1PY 0.00329 0.00364 0.05170 -0.00405 -0.07253 12 1PZ -0.00375 0.00247 -0.07201 -0.00315 -0.06510 13 4 H 1S 0.02263 -0.01180 0.13784 -0.00801 -0.18556 14 5 H 1S 0.00799 -0.00429 0.13814 -0.01239 -0.18733 15 6 C 1S 0.02419 0.00325 0.36375 -0.02436 -0.39669 16 1PX -0.00621 -0.00275 0.04159 -0.00421 0.03853 17 1PY -0.00329 0.00479 -0.05152 0.00406 0.07258 18 1PZ -0.00375 -0.00086 -0.07213 -0.00315 -0.06500 19 7 H 1S 0.02259 0.00871 0.13806 -0.00802 -0.18562 20 8 H 1S 0.00798 0.00122 0.13822 -0.01238 -0.18733 21 9 H 1S 0.00463 0.00244 0.11782 -0.00340 0.01210 22 10 H 1S 0.00463 -0.00504 0.11774 -0.00343 0.01214 23 11 C 1S 0.29910 0.15398 0.01237 0.46532 -0.00887 24 1PX -0.11357 -0.09103 0.01893 0.03777 -0.01112 25 1PY -0.07644 0.11705 -0.00117 -0.12853 0.00595 26 1PZ 0.14113 0.11284 -0.00399 -0.04657 -0.00082 27 12 H 1S 0.06380 0.06211 0.01355 0.18854 -0.00303 28 13 C 1S 0.29910 -0.15422 0.00895 0.46531 -0.00888 29 1PX -0.11360 0.09054 0.02095 0.03772 -0.01113 30 1PY 0.07624 0.11716 0.00378 0.12860 -0.00595 31 1PZ 0.14122 -0.11260 -0.00648 -0.04643 -0.00082 32 14 H 1S 0.06380 -0.06240 0.01217 0.18853 -0.00304 33 15 O 1S 0.47965 0.62836 -0.02729 -0.14057 0.02563 34 1PX 0.04123 0.03944 0.00927 0.17221 -0.01006 35 1PY -0.21727 -0.09058 0.01088 0.05835 -0.00297 36 1PZ -0.05417 -0.05203 0.00069 -0.20942 -0.00573 37 16 O 1S 0.47964 -0.62760 -0.04123 -0.14057 0.02567 38 1PX 0.04114 -0.03960 0.00841 0.17223 -0.01008 39 1PY 0.21735 -0.09039 -0.01288 -0.05805 0.00298 40 1PZ -0.05393 0.05190 0.00183 -0.20948 -0.00573 41 17 C 1S 0.33041 0.00025 -0.02301 -0.42724 0.00289 42 1PX 0.12761 -0.00003 -0.00175 0.01766 -0.00433 43 1PY 0.00011 0.24722 0.00274 0.00002 0.00000 44 1PZ -0.14975 -0.00001 0.01334 -0.02678 -0.01505 45 18 H 1S 0.10192 0.00011 -0.01005 -0.19306 0.00426 46 19 H 1S 0.10205 0.00001 -0.00078 -0.19753 -0.01231 47 20 C 1S 0.00834 -0.00103 0.35558 -0.00859 0.40533 48 1PX -0.00340 -0.00063 -0.06067 -0.00222 0.01033 49 1PY -0.00099 0.00258 -0.04489 0.00115 -0.07202 50 1PZ 0.00352 0.00001 0.10399 -0.00592 -0.01734 51 21 H 1S 0.00203 -0.00004 0.10758 -0.00176 0.17953 52 22 C 1S 0.00834 -0.00684 0.35551 -0.00863 0.40538 53 1PX -0.00340 0.00197 -0.06070 -0.00220 0.01025 54 1PY 0.00099 0.00159 0.04481 -0.00113 0.07201 55 1PZ 0.00352 -0.00232 0.10398 -0.00593 -0.01727 56 23 H 1S 0.00203 -0.00234 0.10756 -0.00177 0.17955 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 -0.46964 -0.00906 0.01864 -0.02479 0.36061 2 1PX -0.01393 0.00009 0.02044 -0.15998 -0.00699 3 1PY -0.00192 -0.00062 0.00197 -0.01576 -0.14669 4 1PZ 0.02746 -0.00881 -0.02041 0.27682 0.01331 5 2 C 1S 0.46965 -0.00907 -0.01859 0.02480 0.36062 6 1PX 0.01398 0.00008 -0.02044 0.15984 -0.00710 7 1PY -0.00189 0.00063 0.00197 -0.01543 0.14668 8 1PZ -0.02749 -0.00882 0.02043 -0.27692 0.01341 9 3 C 1S -0.23121 -0.01863 -0.02212 0.35683 -0.14488 10 1PX -0.04259 -0.00805 0.00813 -0.01543 0.09685 11 1PY 0.13955 -0.00223 0.01189 -0.19644 -0.16501 12 1PZ 0.07289 -0.00188 -0.00216 0.02817 -0.16296 13 4 H 1S -0.10486 0.00067 -0.01964 0.20124 -0.08943 14 5 H 1S -0.10531 -0.01068 -0.01117 0.20537 -0.09051 15 6 C 1S 0.23112 -0.01865 0.02212 -0.35682 -0.14488 16 1PX 0.04252 -0.00805 -0.00810 0.01538 0.09674 17 1PY 0.13965 0.00222 0.01190 -0.19641 0.16520 18 1PZ -0.07278 -0.00187 0.00218 -0.02842 -0.16283 19 7 H 1S 0.10483 0.00065 0.01962 -0.20125 -0.08946 20 8 H 1S 0.10526 -0.01069 0.01118 -0.20536 -0.09048 21 9 H 1S 0.21525 -0.00386 -0.00614 -0.00261 0.25234 22 10 H 1S -0.21525 -0.00385 0.00618 0.00262 0.25234 23 11 C 1S 0.00999 0.21571 0.35510 0.03113 0.00141 24 1PX 0.00759 0.09871 0.00696 -0.00343 -0.00131 25 1PY 0.00788 -0.21909 0.26060 0.02277 0.00226 26 1PZ -0.00186 -0.12562 -0.00577 -0.00334 -0.00722 27 12 H 1S 0.01346 0.07720 0.26959 0.02427 0.00523 28 13 C 1S -0.01002 0.21571 -0.35510 -0.03117 0.00146 29 1PX -0.00759 0.09862 -0.00706 0.00345 -0.00132 30 1PY 0.00787 0.21927 0.26059 0.02273 -0.00230 31 1PZ 0.00186 -0.12538 0.00605 0.00339 -0.00722 32 14 H 1S -0.01347 0.07720 -0.26958 -0.02426 0.00525 33 15 O 1S -0.01694 -0.36626 -0.13417 -0.00447 0.00193 34 1PX 0.00838 -0.09959 0.25629 0.01469 -0.01231 35 1PY 0.00381 -0.17192 0.06533 0.00427 -0.00203 36 1PZ -0.00324 0.11635 -0.31007 -0.03391 -0.00379 37 16 O 1S 0.01696 -0.36627 0.13416 0.00448 0.00192 38 1PX -0.00842 -0.09965 -0.25632 -0.01466 -0.01227 39 1PY 0.00382 0.17176 0.06489 0.00421 0.00202 40 1PZ 0.00327 0.11653 0.31014 0.03395 -0.00386 41 17 C 1S 0.00004 0.47911 0.00000 0.00000 0.00972 42 1PX 0.00000 -0.08353 0.00006 0.00002 -0.01338 43 1PY -0.01069 -0.00007 -0.29932 -0.02509 0.00003 44 1PZ -0.00001 0.09808 -0.00016 0.00001 -0.01028 45 18 H 1S 0.00002 0.25001 0.00000 -0.00001 0.01284 46 19 H 1S 0.00001 0.25176 0.00000 0.00001 -0.00743 47 20 C 1S 0.26658 0.00600 -0.03312 0.28310 -0.21070 48 1PX -0.05490 -0.00098 -0.00132 0.00237 -0.11731 49 1PY 0.18180 -0.00275 -0.02120 0.17946 0.24160 50 1PZ 0.09490 -0.00585 -0.00503 -0.00427 0.20519 51 21 H 1S 0.11433 0.00437 -0.01827 0.17632 -0.15811 52 22 C 1S -0.26650 0.00600 0.03307 -0.28311 -0.21071 53 1PX 0.05480 -0.00098 0.00133 -0.00256 -0.11714 54 1PY 0.18192 0.00275 -0.02125 0.17945 -0.24184 55 1PZ -0.09475 -0.00584 0.00504 0.00437 0.20500 56 23 H 1S -0.11429 0.00437 0.01825 -0.17633 -0.15811 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 0.00595 0.01392 -0.02298 -0.23799 -0.00140 2 1PX 0.01546 -0.01691 -0.02420 0.03770 0.01711 3 1PY 0.02269 -0.13756 0.32151 0.20810 -0.00868 4 1PZ 0.01283 -0.03387 -0.00222 -0.07169 0.01556 5 2 C 1S 0.00592 0.01405 -0.02290 0.23799 -0.00076 6 1PX 0.01551 -0.01708 -0.02397 -0.03845 0.01701 7 1PY -0.02273 0.13768 -0.32146 0.20807 0.00924 8 1PZ 0.01277 -0.03366 -0.00239 0.07152 0.01571 9 3 C 1S 0.00599 -0.02207 -0.02238 0.19197 0.00587 10 1PX 0.03512 -0.12737 0.05427 -0.10354 0.06473 11 1PY 0.01262 -0.07291 0.13154 -0.06676 0.00041 12 1PZ -0.00113 0.02796 -0.20318 0.17314 0.04160 13 4 H 1S -0.02787 0.10637 -0.06836 0.17319 -0.04335 14 5 H 1S 0.00881 -0.01305 -0.13996 0.17591 0.04578 15 6 C 1S 0.00600 -0.02212 -0.02243 -0.19194 0.00534 16 1PX 0.03511 -0.12732 0.05435 0.10182 0.06501 17 1PY -0.01262 0.07288 -0.13131 -0.06655 -0.00065 18 1PZ -0.00115 0.02801 -0.20333 -0.17422 0.04108 19 7 H 1S -0.02785 0.10629 -0.06859 -0.17224 -0.04378 20 8 H 1S 0.00883 -0.01317 -0.13985 -0.17684 0.04530 21 9 H 1S -0.01257 0.09535 -0.22086 0.26604 0.00629 22 10 H 1S -0.01252 0.09522 -0.22094 -0.26602 0.00558 23 11 C 1S -0.10247 -0.01325 0.00312 0.00034 0.02215 24 1PX -0.18006 0.13515 0.07695 -0.00492 0.19989 25 1PY -0.28396 -0.03122 -0.00383 0.00076 -0.21369 26 1PZ 0.19019 0.14279 0.03926 -0.00399 -0.26094 27 12 H 1S -0.29581 -0.02914 0.00705 0.00099 0.05602 28 13 C 1S -0.10247 -0.01326 0.00313 -0.00048 0.02211 29 1PX -0.18016 0.13514 0.07697 0.00435 0.19977 30 1PY 0.28368 0.03112 0.00381 0.00028 0.21409 31 1PZ 0.19050 0.14284 0.03924 0.00457 -0.26065 32 14 H 1S -0.29581 -0.02915 0.00708 -0.00118 0.05595 33 15 O 1S -0.18735 -0.01990 0.01357 0.00253 0.17365 34 1PX 0.00001 0.28127 0.10446 -0.01475 -0.27891 35 1PY -0.33579 -0.03900 0.00835 -0.00063 0.02751 36 1PZ -0.05040 0.23106 0.10843 -0.01388 0.34477 37 16 O 1S -0.18735 -0.01991 0.01356 -0.00299 0.17366 38 1PX -0.00014 0.28128 0.10444 0.01501 -0.27881 39 1PY 0.33585 0.03885 -0.00842 -0.00049 -0.02802 40 1PZ -0.05003 0.23111 0.10847 0.01281 0.34471 41 17 C 1S -0.11673 -0.01876 -0.00106 0.00014 -0.14581 42 1PX 0.18231 0.43445 0.16937 -0.00056 0.22012 43 1PY 0.00019 -0.00008 -0.00007 -0.00108 0.00021 44 1PZ -0.28508 0.31602 0.14344 -0.00009 -0.23735 45 18 H 1S -0.15522 -0.31805 -0.12385 0.00047 -0.20833 46 19 H 1S -0.20861 0.27316 0.11930 -0.00007 -0.19733 47 20 C 1S -0.00046 0.01376 -0.03432 -0.23564 -0.00203 48 1PX 0.00292 0.04097 -0.16707 -0.09663 0.01515 49 1PY -0.00998 0.07925 -0.17575 -0.11098 0.00393 50 1PZ 0.02729 -0.10721 0.26233 0.16883 -0.00636 51 21 H 1S -0.01601 0.09460 -0.24861 -0.27131 0.00855 52 22 C 1S -0.00052 0.01390 -0.03424 0.23565 -0.00139 53 1PX 0.00290 0.04109 -0.16724 0.09649 0.01544 54 1PY 0.01000 -0.07921 0.17539 -0.11079 -0.00422 55 1PZ 0.02731 -0.10732 0.26238 -0.16912 -0.00684 56 23 H 1S -0.01605 0.09472 -0.24853 0.27136 0.00931 16 17 18 19 20 O O O O O Eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50745 1 1 C 1S 0.00621 0.00013 0.02683 0.07510 -0.00442 2 1PX 0.01314 0.17571 -0.20334 0.00946 -0.00575 3 1PY 0.00351 0.01219 -0.03290 0.45993 0.00275 4 1PZ 0.00819 0.09082 0.35631 -0.03180 -0.00624 5 2 C 1S -0.00622 0.00095 0.02683 -0.07510 -0.00435 6 1PX -0.01312 0.17575 -0.20312 -0.00980 -0.00574 7 1PY 0.00346 -0.01158 0.03250 0.45989 -0.00321 8 1PZ -0.00820 0.09081 0.35647 0.03212 -0.00628 9 3 C 1S 0.00367 -0.00855 -0.00555 0.04248 0.00022 10 1PX 0.01243 0.43060 0.14640 0.08637 0.01612 11 1PY -0.00192 -0.00178 -0.28631 0.01241 0.00541 12 1PZ 0.00400 0.25806 -0.23452 -0.15943 0.01169 13 4 H 1S -0.00858 -0.27315 -0.03868 -0.04507 -0.01227 14 5 H 1S 0.00797 0.27435 -0.03372 -0.05459 0.01124 15 6 C 1S -0.00366 -0.00917 -0.00556 -0.04248 0.00027 16 1PX -0.01237 0.43113 0.14640 -0.08601 0.01622 17 1PY -0.00198 0.00119 0.28659 0.01220 -0.00543 18 1PZ -0.00397 0.25726 -0.23418 0.15967 0.01153 19 7 H 1S 0.00852 -0.27369 -0.03883 0.04494 -0.01231 20 8 H 1S -0.00795 0.27387 -0.03357 0.05472 0.01120 21 9 H 1S 0.00040 -0.00630 0.04750 0.30447 -0.00362 22 10 H 1S -0.00043 -0.00709 0.04748 -0.30448 -0.00331 23 11 C 1S 0.19624 0.01779 0.00015 -0.00395 -0.03874 24 1PX 0.20511 -0.02413 0.00532 0.00273 0.06932 25 1PY 0.13697 0.02656 0.00477 -0.00075 0.43491 26 1PZ -0.25385 0.02408 0.00638 0.00159 -0.06984 27 12 H 1S 0.33251 0.00170 0.00162 -0.00051 0.26611 28 13 C 1S -0.19625 0.01783 0.00013 0.00391 -0.03873 29 1PX -0.20519 -0.02410 0.00531 -0.00271 0.06947 30 1PY 0.13657 -0.02662 -0.00476 -0.00118 -0.43481 31 1PZ 0.25407 0.02401 0.00640 -0.00167 -0.07031 32 14 H 1S -0.33252 0.00176 0.00159 0.00077 0.26610 33 15 O 1S -0.08615 -0.01054 -0.00203 0.00306 -0.13874 34 1PX -0.23445 0.09640 0.00944 0.01044 0.00997 35 1PY -0.12832 0.01237 -0.00350 0.01033 -0.33297 36 1PZ 0.27529 -0.00453 0.00360 0.00934 -0.00928 37 16 O 1S 0.08611 -0.01055 -0.00202 -0.00320 -0.13875 38 1PX 0.23458 0.09634 0.00946 -0.01043 0.00982 39 1PY -0.12792 -0.01230 0.00348 0.01068 0.33301 40 1PZ -0.27550 -0.00454 0.00360 -0.00934 -0.00894 41 17 C 1S 0.00002 0.03481 0.00483 0.00004 0.07684 42 1PX -0.00009 0.07705 0.00551 0.00016 0.25777 43 1PY 0.37482 -0.00010 0.00002 -0.00566 0.00021 44 1PZ 0.00024 0.16732 0.00620 -0.00012 -0.30335 45 18 H 1S 0.00002 -0.05328 -0.00212 -0.00009 -0.12139 46 19 H 1S 0.00003 0.13722 0.00428 -0.00003 -0.12652 47 20 C 1S -0.00342 0.00041 0.00518 -0.02932 -0.00162 48 1PX -0.00636 0.10498 0.10492 0.16469 -0.01227 49 1PY -0.00179 -0.00615 -0.34859 0.02512 -0.00020 50 1PZ -0.00694 0.08537 -0.18149 -0.28000 -0.00427 51 21 H 1S -0.00007 -0.01435 0.02854 0.20443 -0.00213 52 22 C 1S 0.00343 0.00118 0.00518 0.02932 -0.00164 53 1PX 0.00634 0.10540 0.10458 -0.16485 -0.01209 54 1PY -0.00178 0.00582 0.34880 0.02477 0.00017 55 1PZ 0.00699 0.08460 -0.18126 0.27994 -0.00456 56 23 H 1S 0.00004 -0.01327 0.02853 -0.20443 -0.00192 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 -0.00005 0.01879 0.00169 -0.00347 0.00171 2 1PX 0.00780 -0.04844 -0.11102 0.00375 0.19652 3 1PY -0.00706 0.04533 -0.00735 0.00792 -0.00057 4 1PZ 0.00692 0.09842 -0.08673 0.00366 0.06929 5 2 C 1S 0.00005 0.01880 -0.00176 -0.00347 -0.00161 6 1PX -0.00782 -0.04838 0.11122 0.00359 -0.19654 7 1PY -0.00706 -0.04544 -0.00747 -0.00788 -0.00044 8 1PZ -0.00690 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1PX -0.02210 0.00135 -0.00109 0.06430 -0.01639 54 1PY 0.41510 0.00268 -0.00086 0.36228 0.00526 55 1PZ 0.04166 0.00487 -0.00066 -0.10998 -0.01557 56 23 H 1S 0.08512 0.01138 -0.00213 -0.06846 0.00613 46 47 48 49 50 V V V V V Eigenvalues -- 0.20447 0.20603 0.21052 0.21681 0.22090 1 1 C 1S 0.00114 -0.02012 -0.36136 -0.07188 0.29866 2 1PX -0.00044 0.00367 -0.07181 0.04338 0.12249 3 1PY -0.00395 0.00885 -0.17162 0.37661 0.03889 4 1PZ -0.00292 0.00627 0.12563 -0.08725 -0.17640 5 2 C 1S -0.00120 -0.02013 -0.36139 -0.07190 -0.29864 6 1PX 0.00045 0.00367 -0.07194 0.04346 -0.12254 7 1PY -0.00399 -0.00886 0.17148 -0.37654 0.03898 8 1PZ 0.00293 0.00627 0.12577 -0.08767 0.17657 9 3 C 1S 0.00780 -0.00666 0.06780 -0.17892 -0.15348 10 1PX -0.01049 -0.00554 0.05526 0.04893 -0.07157 11 1PY 0.00178 0.00174 -0.04228 0.06484 -0.00608 12 1PZ -0.00513 -0.01251 -0.10324 -0.04810 -0.08558 13 4 H 1S -0.01207 -0.00328 -0.01162 0.17820 0.04529 14 5 H 1S 0.00409 0.01765 -0.00263 0.14698 0.20475 15 6 C 1S -0.00780 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0.00046 35 1PY 0.06601 0.05034 -0.00208 -0.00524 0.00069 36 1PZ 0.00375 -0.06463 0.00347 -0.00338 0.00096 37 16 O 1S 0.02830 -0.00283 -0.00007 0.00163 0.00022 38 1PX 0.00118 0.05319 -0.00222 -0.00447 -0.00046 39 1PY 0.06594 -0.05034 0.00207 0.00522 0.00069 40 1PZ -0.00377 -0.06468 0.00347 -0.00335 -0.00096 41 17 C 1S 0.00005 0.06287 -0.00527 0.01166 -0.00001 42 1PX 0.00001 0.02600 -0.00110 -0.00549 0.00000 43 1PY 0.05216 -0.00002 0.00000 -0.00003 0.00092 44 1PZ 0.00001 -0.02567 -0.00198 0.02017 -0.00001 45 18 H 1S -0.00001 -0.01711 0.00183 -0.00858 0.00000 46 19 H 1S -0.00002 -0.02027 0.00616 -0.03065 0.00001 47 20 C 1S -0.00541 -0.00690 0.08571 -0.21349 0.37847 48 1PX 0.00081 -0.00791 -0.21941 0.00915 -0.02787 49 1PY 0.00260 -0.00244 0.06219 -0.10962 0.13365 50 1PZ 0.00381 0.01755 0.37990 -0.01775 0.07651 51 21 H 1S 0.00415 0.02097 0.28720 0.18481 -0.28375 52 22 C 1S 0.00540 -0.00690 0.08570 -0.21347 -0.37822 53 1PX -0.00084 -0.00791 -0.21950 0.00894 0.02776 54 1PY 0.00260 0.00243 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4.017788 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808438 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.402989 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.402998 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.801859 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868003 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870986 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.177678 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859817 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.177683 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859815 Mulliken charges: 1 1 C -0.120623 2 C -0.120634 3 C -0.261035 4 H 0.148626 5 H 0.137518 6 C -0.261002 7 H 0.148586 8 H 0.137530 9 H 0.132652 10 H 0.132651 11 C -0.017771 12 H 0.191557 13 C -0.017788 14 H 0.191562 15 O -0.402989 16 O -0.402998 17 C 0.198141 18 H 0.131997 19 H 0.129014 20 C -0.177678 21 H 0.140183 22 C -0.177683 23 H 0.140185 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012028 2 C 0.012018 3 C 0.025109 6 C 0.025114 11 C 0.173786 13 C 0.173774 15 O -0.402989 16 O -0.402998 17 C 0.459152 20 C -0.037496 22 C -0.037498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2392 Y= -0.0002 Z= 0.3944 Tot= 0.4612 N-N= 3.617844049925D+02 E-N=-6.474769778335D+02 KE=-3.714466292990D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181811 -1.009051 2 O -1.071365 -0.858159 3 O -1.071137 -1.114454 4 O -0.979095 -0.925784 5 O -0.952699 -0.998355 6 O -0.949683 -0.984772 7 O -0.886482 -0.795767 8 O -0.813324 -0.718473 9 O -0.797136 -0.824487 10 O -0.760617 -0.785299 11 O -0.659852 -0.595853 12 O -0.639945 -0.585714 13 O -0.630511 -0.636380 14 O -0.588085 -0.652110 15 O -0.583027 -0.459972 16 O -0.577082 -0.509530 17 O -0.567028 -0.600580 18 O -0.534150 -0.496593 19 O -0.511674 -0.531433 20 O -0.507445 -0.438660 21 O -0.495155 -0.324221 22 O -0.483287 -0.508370 23 O -0.470433 -0.379377 24 O -0.466818 -0.436558 25 O -0.451551 -0.428869 26 O -0.427179 -0.445184 27 O -0.416831 -0.443095 28 O -0.414498 -0.447730 29 O -0.322166 -0.378718 30 O -0.322069 -0.258781 31 V 0.021108 -0.299152 32 V 0.029791 -0.254008 33 V 0.048933 -0.179867 34 V 0.070659 -0.142408 35 V 0.079814 -0.258057 36 V 0.099429 -0.125474 37 V 0.148259 -0.216101 38 V 0.151850 -0.098805 39 V 0.154064 -0.223899 40 V 0.168928 -0.200635 41 V 0.171699 -0.217100 42 V 0.172950 -0.268136 43 V 0.179981 -0.240939 44 V 0.182762 -0.195033 45 V 0.200151 -0.274937 46 V 0.204474 -0.224117 47 V 0.206035 -0.250963 48 V 0.210518 -0.214736 49 V 0.216808 -0.251406 50 V 0.220903 -0.256695 51 V 0.222264 -0.250880 52 V 0.229730 -0.263690 53 V 0.232583 -0.243017 54 V 0.238070 -0.260327 55 V 0.240838 -0.189514 56 V 0.242254 -0.228701 Total kinetic energy from orbitals=-3.714466292990D+01 1|1| IMPERIAL COLLEGE-CHWS-280|SP|RPM6|ZDO|C9H12O2|JR3915|25-Jan-2018| 0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||T itle Card Required||0,1|C,0,1.745074,-1.420497,0.347589|C,0,1.743953,1 .420555,0.3489|C,0,0.940951,-0.772151,1.434036|H,0,-0.108423,-1.135806 ,1.349659|H,0,1.308861,-1.139572,2.414618|C,0,0.940925,0.770567,1.4351 78|H,0,-0.108547,1.134275,1.352456|H,0,1.30989,1.13657,2.415903|H,0,1. 740909,2.50941,0.369472|H,0,1.74308,-2.509371,0.367291|C,0,-1.153253,0 .672889,-1.186229|H,0,-0.623368,1.450132,-1.693044|C,0,-1.15289,-0.671 533,-1.187079|H,0,-0.622584,-1.447853,-1.69487|O,0,-2.080821,1.165964, -0.252016|O,0,-2.080179,-1.166284,-0.253468|C,0,-2.715961,-0.000708,0. 347827|H,0,-3.777509,-0.000825,0.067834|H,0,-2.496976,-0.001317,1.4228 31|C,0,2.415771,0.731623,-0.585729|H,0,2.990675,1.224252,-1.366475|C,0 ,2.416488,-0.730173,-0.586301|H,0,2.992113,-1.221625,-1.367259||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0585508|RMSD=1.980e-009|Dipole=-0.1 096416,-0.0000878,0.1445989|PG=C01 [X(C9H12O2)]||@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 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 Thu Jan 25 20:49:52 2018.