Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17796. 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 30-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wjb115\Chemistry\TStates\Exercise 2\jmol_exo_ts_wjb115 .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 -2.10964 -0.70358 -0.72695 C -1.19425 -1.36454 0.07794 C -1.19373 1.36451 0.07839 C -2.10948 0.70418 -0.72668 H -2.64931 -1.24387 -1.50235 H -2.64902 1.24491 -1.50185 C 0.75856 -0.69439 -0.97105 H 0.5061 -1.34418 -1.79235 C 0.75847 0.69483 -0.97064 H 0.50642 1.34491 -1.79186 H -1.08822 2.4447 -0.01184 H -1.08887 -2.44469 -0.01286 C -0.79256 0.77875 1.41687 H 0.18071 1.18304 1.71603 H -1.50812 1.14145 2.16786 C -0.79265 -0.77941 1.41655 H 0.18066 -1.18396 1.71526 H -1.50802 -1.14234 2.16761 O 1.81582 -1.14801 -0.18585 C 2.40447 -0.00018 0.41853 H 3.48778 -0.00019 0.2395 H 2.20094 -0.00046 1.49817 O 1.8159 1.14798 -0.18527 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109644 -0.703581 -0.726954 2 6 0 -1.194249 -1.364539 0.077939 3 6 0 -1.193726 1.364512 0.078385 4 6 0 -2.109480 0.704175 -0.726677 5 1 0 -2.649311 -1.243874 -1.502352 6 1 0 -2.649017 1.244909 -1.501853 7 6 0 0.758559 -0.694388 -0.971053 8 1 0 0.506100 -1.344179 -1.792352 9 6 0 0.758466 0.694829 -0.970641 10 1 0 0.506422 1.344905 -1.791863 11 1 0 -1.088216 2.444698 -0.011836 12 1 0 -1.088873 -2.444687 -0.012858 13 6 0 -0.792559 0.778745 1.416874 14 1 0 0.180707 1.183040 1.716033 15 1 0 -1.508123 1.141445 2.167856 16 6 0 -0.792647 -0.779413 1.416546 17 1 0 0.180662 -1.183957 1.715257 18 1 0 -1.508016 -1.142343 2.167612 19 8 0 1.815821 -1.148014 -0.185851 20 6 0 2.404474 -0.000176 0.418526 21 1 0 3.487782 -0.000187 0.239501 22 1 0 2.200944 -0.000464 1.498168 23 8 0 1.815902 1.147978 -0.185273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386602 0.000000 3 C 2.400934 2.729051 0.000000 4 C 1.407756 2.400965 1.386642 0.000000 5 H 1.088301 2.151531 3.379517 2.165175 0.000000 6 H 2.165180 3.379543 2.151588 1.088297 2.488783 7 C 2.878586 2.315803 3.025195 3.200210 3.492534 8 H 2.896128 2.527764 3.704871 3.488936 3.170296 9 C 3.200155 3.025494 2.315164 2.878319 3.956543 10 H 3.489144 3.705338 2.527591 2.896222 4.091973 11 H 3.386203 3.811770 1.089070 2.140887 4.273666 12 H 2.140878 1.089067 3.811734 3.386223 2.468909 13 C 2.920274 2.558861 1.515127 2.516874 4.007542 14 H 3.843596 3.326261 2.145668 3.382470 4.925131 15 H 3.485093 3.278144 2.124734 2.988504 4.523548 16 C 2.516908 1.515099 2.558897 2.920357 3.490400 17 H 3.382404 2.145647 3.326107 3.843545 4.285481 18 H 2.988809 2.124748 3.278410 3.485441 3.844671 19 O 3.987429 3.029355 3.929374 4.373910 4.656154 20 C 4.710007 3.863715 3.863303 4.709924 5.547729 21 H 5.723633 4.879444 4.879024 5.723545 6.499594 22 H 4.901705 3.924931 3.924631 4.901653 5.837308 23 O 4.373968 3.929762 3.028905 3.987318 5.233907 6 7 8 9 10 6 H 0.000000 7 C 3.956538 0.000000 8 H 4.091764 1.077263 0.000000 9 C 3.492236 1.389217 2.212793 0.000000 10 H 3.170315 2.212695 2.689084 1.077279 0.000000 11 H 2.468956 3.766236 4.479695 2.718747 2.630762 12 H 4.273672 2.719318 2.630904 3.766506 4.480048 13 C 3.490374 3.205976 4.061090 2.848324 3.507689 14 H 4.285552 3.328525 4.336068 2.791124 3.526702 15 H 3.844361 4.284960 5.091038 3.897057 4.447377 16 C 4.007623 2.848526 3.507525 3.205932 4.061305 17 H 4.925065 2.791040 3.526316 3.328324 4.336030 18 H 4.523917 3.897338 4.447327 4.284947 5.091346 19 O 5.233806 1.392883 2.081993 2.264943 3.241673 20 C 5.547600 2.263161 3.209073 2.263219 3.208997 21 H 6.499452 3.065292 3.850347 3.065397 3.850223 22 H 5.837226 2.942628 3.937714 2.942651 3.937731 23 O 4.655994 2.264892 3.241779 1.392953 2.081982 11 12 13 14 15 11 H 0.000000 12 H 4.889385 0.000000 13 C 2.214503 3.538707 0.000000 14 H 2.487464 4.214416 1.095535 0.000000 15 H 2.574072 4.218012 1.098889 1.748720 0.000000 16 C 3.538718 2.214516 1.558158 2.210957 2.183133 17 H 4.214266 2.487477 2.210971 2.366997 2.909353 18 H 4.218185 2.574146 2.183132 2.909143 2.283788 19 O 4.622909 3.185676 3.617288 3.424116 4.672276 20 C 4.285033 4.285464 3.438668 2.833490 4.435298 21 H 5.194265 5.194712 4.507134 3.810107 5.475486 22 H 4.367780 4.368103 3.094323 2.351490 3.938225 23 O 3.185195 4.623277 3.083387 2.507999 4.072641 16 17 18 19 20 16 C 0.000000 17 H 1.095543 0.000000 18 H 1.098895 1.748711 0.000000 19 O 3.083447 2.507837 4.072679 0.000000 20 C 3.438726 2.833406 4.435248 1.424541 0.000000 21 H 4.507183 3.810014 5.475411 2.072169 1.098001 22 H 3.094351 2.351451 3.938074 2.073912 1.098659 23 O 3.617345 3.424025 4.672266 2.295992 1.424517 21 22 23 21 H 0.000000 22 H 1.800054 0.000000 23 O 2.072172 2.073921 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 -2.109644 -0.703581 -0.726954 2 6 0 -1.194249 -1.364539 0.077939 3 6 0 -1.193726 1.364512 0.078385 4 6 0 -2.109480 0.704175 -0.726677 5 1 0 -2.649311 -1.243874 -1.502352 6 1 0 -2.649017 1.244909 -1.501853 7 6 0 0.758559 -0.694388 -0.971053 8 1 0 0.506100 -1.344179 -1.792352 9 6 0 0.758466 0.694829 -0.970641 10 1 0 0.506422 1.344905 -1.791863 11 1 0 -1.088216 2.444698 -0.011836 12 1 0 -1.088873 -2.444687 -0.012858 13 6 0 -0.792559 0.778745 1.416874 14 1 0 0.180707 1.183040 1.716033 15 1 0 -1.508123 1.141445 2.167856 16 6 0 -0.792647 -0.779413 1.416546 17 1 0 0.180662 -1.183957 1.715257 18 1 0 -1.508016 -1.142343 2.167612 19 8 0 1.815821 -1.148014 -0.185851 20 6 0 2.404474 -0.000176 0.418526 21 1 0 3.487782 -0.000187 0.239501 22 1 0 2.200944 -0.000464 1.498168 23 8 0 1.815902 1.147978 -0.185273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100532 1.0126931 0.9486270 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.986649643930 -1.329575332547 -1.373743763797 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 -2.256803826812 -2.578604988153 0.147283572480 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 -2.255815350185 2.578554004496 0.148126390335 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.986339651540 1.330697969371 -1.373220309658 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 -5.006472506555 -2.350581104427 -2.839033627784 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 -5.005916790406 2.352537169738 -2.838090654444 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 C7 Shell 7 SP 6 bf 19 - 22 1.433468520096 -1.312203237708 -1.835024023108 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 H8 Shell 8 S 6 bf 23 - 23 0.956390114632 -2.540130257458 -3.387054206321 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 24 - 27 1.433292851851 1.313036431447 -1.834245455941 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 28 - 28 0.956998754112 2.541502050849 -3.386130130242 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -2.056430286588 4.619809711279 -0.022366591100 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -2.057672105147 -4.619788896924 -0.024297891208 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -1.497719618800 1.471614774785 2.677504032215 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 35 - 35 0.341486597850 2.235621548235 3.242832612403 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 H15 Shell 15 S 6 bf 36 - 36 -2.849939589435 2.157018482476 4.096654342942 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 C16 Shell 16 SP 6 bf 37 - 40 -1.497886000262 -1.472877116975 2.676884202044 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 H17 Shell 17 S 6 bf 41 - 41 0.341401430196 -2.237354539124 3.241366184924 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -2.849737514148 -2.158715383101 4.096193249765 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 3.431404125893 -2.169432202521 -0.351207284114 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 C20 Shell 20 SP 6 bf 47 - 50 4.543797146225 -0.000332769926 0.790899726901 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 6.590952583789 -0.000353616401 0.452591505961 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 52 - 52 4.159181186383 -0.000876999876 2.831127428462 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 O23 Shell 23 SP 6 bf 53 - 56 3.431557319789 2.169363880771 -0.350115022409 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 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 378.8674958914 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=911121. 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) = -0.169177066704E-02 A.U. after 17 cycles NFock= 16 Conv=0.84D-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 -- -1.19353 -1.07873 -1.07621 -0.97741 -0.95177 Alpha occ. eigenvalues -- -0.93948 -0.87948 -0.80945 -0.78868 -0.76051 Alpha occ. eigenvalues -- -0.66230 -0.64612 -0.62633 -0.59791 -0.57636 Alpha occ. eigenvalues -- -0.57410 -0.55977 -0.52285 -0.50219 -0.50189 Alpha occ. eigenvalues -- -0.49591 -0.48982 -0.47294 -0.45560 -0.44053 Alpha occ. eigenvalues -- -0.42517 -0.42261 -0.39806 -0.30827 -0.30395 Alpha virt. eigenvalues -- 0.01138 0.01221 0.06026 0.08127 0.08195 Alpha virt. eigenvalues -- 0.11309 0.14821 0.15297 0.16225 0.16991 Alpha virt. eigenvalues -- 0.17734 0.17975 0.18236 0.18550 0.19753 Alpha virt. eigenvalues -- 0.20392 0.20550 0.20636 0.21692 0.21862 Alpha virt. eigenvalues -- 0.22583 0.23261 0.23466 0.23943 0.24058 Alpha virt. eigenvalues -- 0.24266 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19353 -1.07873 -1.07621 -0.97741 -0.95177 1 1 C 1S 0.01992 0.00637 0.36146 -0.03933 0.40745 2 1PX 0.01133 0.00435 0.08726 -0.00968 -0.00084 3 1PY 0.00356 -0.00528 0.06285 -0.00892 0.09631 4 1PZ 0.00625 0.00182 0.07711 0.02497 -0.03392 5 2 C 1S 0.03558 0.02293 0.35473 0.02219 0.04610 6 1PX 0.01298 0.00955 -0.04164 -0.00582 -0.12357 7 1PY 0.01287 -0.00148 0.10988 0.00579 0.03111 8 1PZ 0.00243 -0.00035 0.01208 0.07214 -0.17432 9 3 C 1S 0.03558 -0.02370 0.35468 0.02205 0.04589 10 1PX 0.01299 -0.00947 -0.04171 -0.00585 -0.12355 11 1PY -0.01288 -0.00124 -0.10987 -0.00581 -0.03101 12 1PZ 0.00242 0.00032 0.01205 0.07215 -0.17431 13 4 C 1S 0.01992 -0.00714 0.36143 -0.03939 0.40731 14 1PX 0.01133 -0.00454 0.08724 -0.00971 -0.00089 15 1PY -0.00357 -0.00514 -0.06292 0.00887 -0.09639 16 1PZ 0.00625 -0.00199 0.07707 0.02495 -0.03399 17 5 H 1S 0.00471 0.00275 0.10942 -0.02246 0.17597 18 6 H 1S 0.00471 -0.00299 0.10941 -0.02249 0.17591 19 7 C 1S 0.28180 0.15034 0.07825 -0.41907 -0.10919 20 1PX 0.14412 0.12102 -0.06712 -0.00403 -0.00571 21 1PY 0.07187 -0.10597 0.02005 -0.09551 -0.02359 22 1PZ 0.10731 0.08729 -0.00320 0.05479 -0.00428 23 8 H 1S 0.06376 0.05459 0.04425 -0.18274 -0.03688 24 9 C 1S 0.28173 -0.15058 0.07795 -0.41907 -0.10920 25 1PX 0.14409 -0.12090 -0.06738 -0.00407 -0.00571 26 1PY -0.07196 -0.10581 -0.02026 0.09548 0.02358 27 1PZ 0.10722 -0.08732 -0.00338 0.05485 -0.00427 28 10 H 1S 0.06376 -0.05470 0.04414 -0.18275 -0.03690 29 11 H 1S 0.01299 -0.01350 0.11434 0.00248 0.00603 30 12 H 1S 0.01299 0.01324 0.11436 0.00254 0.00613 31 13 C 1S 0.04523 -0.01557 0.34224 0.17933 -0.36797 32 1PX 0.01089 -0.00419 -0.03508 -0.00188 -0.03088 33 1PY -0.00712 -0.00887 -0.05014 -0.03023 0.06200 34 1PZ -0.01209 0.00569 -0.07614 0.02233 -0.05520 35 14 H 1S 0.03194 -0.01494 0.12478 0.08408 -0.17712 36 15 H 1S 0.01354 -0.00548 0.13752 0.08514 -0.16740 37 16 C 1S 0.04523 0.01482 0.34226 0.17939 -0.36789 38 1PX 0.01089 0.00426 -0.03507 -0.00188 -0.03090 39 1PY 0.00713 -0.00898 0.05016 0.03019 -0.06202 40 1PZ -0.01209 -0.00552 -0.07613 0.02231 -0.05526 41 17 H 1S 0.03195 0.01466 0.12481 0.08410 -0.17708 42 18 H 1S 0.01354 0.00519 0.13752 0.08517 -0.16737 43 19 O 1S 0.47846 0.62551 -0.08640 0.07014 0.04155 44 1PX -0.06013 -0.05444 -0.02990 0.20304 0.08046 45 1PY 0.22092 0.09165 -0.02807 0.06354 0.03036 46 1PZ -0.02590 -0.02509 -0.00805 0.19320 0.05076 47 20 C 1S 0.34553 -0.00001 -0.07226 0.42757 0.14971 48 1PX -0.15069 0.00001 0.00601 0.04120 0.02395 49 1PY 0.00001 -0.26900 -0.00030 -0.00002 0.00001 50 1PZ -0.13803 -0.00008 0.02784 0.04189 -0.01098 51 21 H 1S 0.09839 0.00000 -0.03012 0.20192 0.07755 52 22 H 1S 0.10778 -0.00002 -0.01225 0.20641 0.04729 53 23 O 1S 0.47830 -0.62542 -0.08774 0.07011 0.04157 54 1PX -0.06012 0.05449 -0.02979 0.20303 0.08047 55 1PY -0.22088 0.09166 0.02828 -0.06366 -0.03039 56 1PZ -0.02598 0.02511 -0.00799 0.19316 0.05075 6 7 8 9 10 O O O O O Eigenvalues -- -0.93948 -0.87948 -0.80945 -0.78868 -0.76051 1 1 C 1S -0.24351 -0.05002 -0.01658 -0.28872 -0.19678 2 1PX -0.07772 0.01568 0.00418 -0.02248 0.17319 3 1PY 0.17368 -0.01048 0.01176 0.19332 -0.23157 4 1PZ -0.06593 -0.01006 -0.01800 0.01607 0.16066 5 2 C 1S -0.45680 -0.01955 -0.04344 -0.06173 0.37024 6 1PX 0.04200 0.02979 0.03166 0.16354 0.01871 7 1PY 0.01720 -0.00035 -0.00305 -0.00622 -0.13704 8 1PZ -0.00678 -0.01620 -0.05343 0.25232 -0.01198 9 3 C 1S 0.45682 -0.01960 0.04332 0.06169 0.37026 10 1PX -0.04208 0.02981 -0.03171 -0.16353 0.01869 11 1PY 0.01721 0.00033 -0.00312 -0.00609 0.13704 12 1PZ 0.00674 -0.01624 0.05345 -0.25231 -0.01193 13 4 C 1S 0.24367 -0.05005 0.01664 0.28880 -0.19673 14 1PX 0.07777 0.01568 -0.00422 0.02251 0.17326 15 1PY 0.17358 0.01046 0.01168 0.19325 0.23149 16 1PZ 0.06598 -0.01007 0.01797 -0.01605 0.16074 17 5 H 1S -0.11207 -0.02077 -0.00451 -0.18622 -0.14098 18 6 H 1S 0.11213 -0.02078 0.00454 0.18626 -0.14096 19 7 C 1S -0.05892 0.25707 0.34898 0.03723 -0.02191 20 1PX 0.03299 -0.12305 0.04029 0.01184 -0.04663 21 1PY 0.04261 0.22132 -0.23718 -0.02519 -0.05412 22 1PZ -0.00061 -0.11745 -0.03015 0.01146 0.01509 23 8 H 1S -0.05018 0.11296 0.24770 0.01497 0.01475 24 9 C 1S 0.05881 0.25710 -0.34894 -0.03725 -0.02199 25 1PX -0.03304 -0.12303 -0.04036 -0.01186 -0.04668 26 1PY 0.04264 -0.22123 -0.23718 -0.02516 0.05405 27 1PZ 0.00065 -0.11758 0.03001 -0.01148 0.01513 28 10 H 1S 0.05012 0.11299 -0.24766 -0.01496 0.01467 29 11 H 1S 0.21862 -0.00685 0.01029 0.02567 0.25464 30 12 H 1S -0.21861 -0.00681 -0.01038 -0.02571 0.25463 31 13 C 1S 0.24513 -0.03045 0.09015 -0.34656 -0.15088 32 1PX -0.02936 0.02188 -0.01162 -0.02513 -0.04365 33 1PY 0.14287 0.00213 0.04867 -0.18461 0.14683 34 1PZ -0.07613 -0.00404 0.00484 -0.03847 -0.19209 35 14 H 1S 0.11450 0.00238 0.04602 -0.21360 -0.09005 36 15 H 1S 0.11900 -0.02268 0.05559 -0.19655 -0.10136 37 16 C 1S -0.24527 -0.03038 -0.09009 0.34657 -0.15084 38 1PX 0.02938 0.02187 0.01163 0.02512 -0.04369 39 1PY 0.14280 -0.00217 0.04871 -0.18462 -0.14676 40 1PZ 0.07616 -0.00405 -0.00476 0.03840 -0.19214 41 17 H 1S -0.11456 0.00242 -0.04599 0.21360 -0.09001 42 18 H 1S -0.11905 -0.02264 -0.05556 0.19656 -0.10136 43 19 O 1S 0.05087 -0.37022 -0.10467 -0.02409 0.03190 44 1PX 0.03914 0.09078 -0.30882 -0.05674 0.01393 45 1PY 0.01445 0.17227 -0.07187 -0.01173 -0.02648 46 1PZ 0.01910 0.08478 -0.27698 -0.02802 0.02218 47 20 C 1S 0.00011 0.42833 0.00006 0.00000 0.02571 48 1PX 0.00002 0.09266 0.00004 0.00000 0.01949 49 1PY -0.04318 -0.00008 0.30792 0.04693 0.00006 50 1PZ 0.00000 0.09524 0.00009 0.00001 0.00722 51 21 H 1S 0.00006 0.23139 0.00004 0.00000 0.02294 52 22 H 1S 0.00005 0.23148 0.00003 0.00000 0.00760 53 23 O 1S -0.05088 -0.37031 0.10456 0.02412 0.03192 54 1PX -0.03904 0.09072 0.30883 0.05675 0.01404 55 1PY 0.01442 -0.17229 -0.07205 -0.01173 0.02643 56 1PZ -0.01900 0.08464 0.27693 0.02801 0.02231 11 12 13 14 15 O O O O O Eigenvalues -- -0.66230 -0.64612 -0.62633 -0.59791 -0.57636 1 1 C 1S 0.00163 0.02601 -0.03372 0.23260 -0.01338 2 1PX -0.02619 -0.06802 0.18513 -0.12020 0.03939 3 1PY -0.02385 -0.04867 0.20127 -0.13034 -0.00744 4 1PZ -0.04938 -0.16433 0.20323 -0.11233 -0.07038 5 2 C 1S -0.02280 -0.00994 -0.03914 -0.22665 -0.00658 6 1PX -0.00090 0.09221 0.01635 -0.13328 0.06845 7 1PY -0.05011 -0.13481 0.30973 0.17719 -0.00288 8 1PZ -0.01610 -0.05920 0.01310 -0.01337 -0.05191 9 3 C 1S -0.02281 -0.00985 -0.03908 0.22666 -0.00612 10 1PX -0.00087 0.09233 0.01632 0.13335 0.06841 11 1PY 0.05013 0.13484 -0.30968 0.17714 0.00308 12 1PZ -0.01610 -0.05912 0.01296 0.01341 -0.05172 13 4 C 1S 0.00161 0.02592 -0.03380 -0.23261 -0.01365 14 1PX -0.02618 -0.06798 0.18510 0.12019 0.03956 15 1PY 0.02387 0.04870 -0.20144 -0.13042 0.00731 16 1PZ -0.04937 -0.16427 0.20316 0.11225 -0.07005 17 5 H 1S 0.03934 0.12448 -0.23576 0.25400 0.01650 18 6 H 1S 0.03933 0.12439 -0.23582 -0.25400 0.01609 19 7 C 1S 0.07278 0.04394 0.03670 -0.05881 0.01284 20 1PX -0.04660 -0.09921 -0.10458 0.09834 -0.27810 21 1PY -0.21514 -0.13889 -0.06692 0.03921 0.15745 22 1PZ -0.29024 0.08787 0.01029 0.07648 -0.17143 23 8 H 1S 0.26334 0.06104 0.05490 -0.10770 0.07835 24 9 C 1S 0.07279 0.04396 0.03672 0.05878 0.01205 25 1PX -0.04656 -0.09918 -0.10452 -0.09832 -0.27737 26 1PY 0.21528 0.13883 0.06689 0.03926 -0.15787 27 1PZ -0.29012 0.08797 0.01037 -0.07642 -0.17049 28 10 H 1S 0.26335 0.06098 0.05484 0.10765 0.07702 29 11 H 1S 0.02505 0.09394 -0.21872 0.24587 0.00718 30 12 H 1S 0.02503 0.09387 -0.21878 -0.24587 0.00684 31 13 C 1S 0.03188 -0.01920 -0.02045 -0.16183 0.01156 32 1PX -0.03012 0.19910 -0.01024 -0.00980 0.12631 33 1PY 0.00304 0.06835 -0.14199 -0.05874 -0.01874 34 1PZ 0.07765 0.04525 -0.17821 -0.18140 -0.00637 35 14 H 1S 0.00486 0.15237 -0.07315 -0.12974 0.07237 36 15 H 1S 0.06180 -0.05669 -0.11942 -0.16906 -0.05820 37 16 C 1S 0.03186 -0.01914 -0.02041 0.16185 0.01180 38 1PX -0.03012 0.19909 -0.01022 0.00992 0.12647 39 1PY -0.00306 -0.06842 0.14205 -0.05878 0.01864 40 1PZ 0.07764 0.04527 -0.17812 0.18138 -0.00601 41 17 H 1S 0.00483 0.15242 -0.07309 0.12977 0.07268 42 18 H 1S 0.06179 -0.05661 -0.11941 0.16904 -0.05795 43 19 O 1S 0.17764 0.04072 0.08828 0.02870 0.15573 44 1PX 0.18914 -0.24461 -0.06730 -0.11137 0.29718 45 1PY -0.27522 -0.16860 -0.16517 -0.04322 -0.01417 46 1PZ -0.12618 0.17731 0.09981 -0.10284 0.30542 47 20 C 1S 0.08440 0.05561 0.02816 0.00000 -0.14199 48 1PX 0.37358 -0.13630 0.00219 0.00008 -0.28567 49 1PY -0.00003 -0.00011 -0.00008 0.14365 -0.00054 50 1PZ 0.00566 0.44688 0.23048 -0.00010 -0.19764 51 21 H 1S 0.28033 -0.09908 -0.00483 0.00006 -0.25407 52 22 H 1S 0.01134 0.34097 0.16113 -0.00010 -0.17156 53 23 O 1S 0.17764 0.04071 0.08828 -0.02876 0.15599 54 1PX 0.18910 -0.24460 -0.06733 0.11147 0.29625 55 1PY 0.27525 0.16850 0.16511 -0.04337 0.01437 56 1PZ -0.12607 0.17739 0.09984 0.10269 0.30469 16 17 18 19 20 O O O O O Eigenvalues -- -0.57410 -0.55977 -0.52285 -0.50219 -0.50189 1 1 C 1S -0.06542 0.00567 -0.00308 0.02208 0.01671 2 1PX 0.03619 0.00917 -0.24330 0.17266 0.03038 3 1PY 0.03297 0.12116 0.29454 0.02247 0.13244 4 1PZ 0.07546 -0.09959 -0.07359 0.25090 0.06461 5 2 C 1S 0.11145 0.02738 0.01834 0.08161 -0.00231 6 1PX -0.00939 0.19240 0.15520 -0.15020 0.00215 7 1PY -0.06512 0.02658 -0.05786 0.38988 -0.01267 8 1PZ 0.04434 0.03805 0.36084 0.06615 0.00685 9 3 C 1S -0.11149 0.02733 0.01834 -0.08162 -0.00042 10 1PX 0.00968 0.19234 0.15521 0.15036 -0.00143 11 1PY -0.06515 -0.02677 0.05767 0.39001 0.00359 12 1PZ -0.04464 0.03811 0.36083 -0.06570 0.00840 13 4 C 1S 0.06536 0.00575 -0.00313 -0.02170 0.01721 14 1PX -0.03598 0.00908 -0.24334 -0.17206 0.03437 15 1PY 0.03302 -0.12109 -0.29448 0.01965 -0.13297 16 1PZ -0.07572 -0.09967 -0.07364 -0.24939 0.07043 17 5 H 1S -0.09555 0.00761 0.02121 -0.19486 -0.08521 18 6 H 1S 0.09558 0.00770 0.02113 0.19296 -0.08976 19 7 C 1S -0.20198 -0.03066 0.02378 0.01187 -0.07452 20 1PX 0.17693 0.03001 -0.03199 0.01024 0.10118 21 1PY 0.12258 -0.02192 0.03842 -0.00999 -0.38851 22 1PZ 0.25683 0.08596 -0.02679 -0.06373 -0.20575 23 8 H 1S -0.32652 -0.05520 0.01158 0.03589 0.23376 24 9 C 1S 0.20205 -0.03065 0.02381 -0.01361 -0.07426 25 1PX -0.17800 0.02998 -0.03199 -0.00790 0.10136 26 1PY 0.12209 0.02187 -0.03839 -0.00084 0.38877 27 1PZ -0.25748 0.08603 -0.02682 0.05886 -0.20710 28 10 H 1S 0.32684 -0.05524 0.01161 -0.03035 0.23463 29 11 H 1S -0.09549 0.00959 0.04477 0.26651 0.00605 30 12 H 1S 0.09548 0.00973 0.04475 -0.26632 0.01227 31 13 C 1S 0.06481 0.02461 -0.00960 -0.03623 -0.01024 32 1PX 0.03729 0.38820 -0.19600 0.20609 0.06976 33 1PY 0.02214 0.00423 0.27529 0.01388 0.07289 34 1PZ 0.09064 -0.22575 -0.22363 0.13010 0.01353 35 14 H 1S 0.07761 0.19816 -0.10060 0.15200 0.06311 36 15 H 1S 0.06224 -0.27329 0.04252 -0.04806 -0.01676 37 16 C 1S -0.06476 0.02454 -0.00960 0.03602 -0.01109 38 1PX -0.03676 0.38817 -0.19606 -0.20443 0.07462 39 1PY 0.02232 -0.00417 -0.27517 0.01246 -0.07321 40 1PZ -0.09064 -0.22584 -0.22373 -0.12990 0.01648 41 17 H 1S -0.07730 0.19815 -0.10058 -0.15055 0.06667 42 18 H 1S -0.06251 -0.27333 0.04248 0.04751 -0.01793 43 19 O 1S 0.08462 -0.03803 0.02736 0.01540 -0.12851 44 1PX -0.25094 0.03644 0.01843 0.10339 -0.00617 45 1PY -0.12174 0.02250 -0.03721 -0.01469 0.27795 46 1PZ -0.17098 -0.15367 0.06199 -0.10249 -0.06790 47 20 C 1S -0.00027 -0.00256 -0.00365 0.00092 0.07825 48 1PX -0.00055 0.23749 -0.02842 -0.00409 -0.34514 49 1PY 0.32166 0.00002 0.00004 0.00956 -0.00014 50 1PZ -0.00022 -0.20304 0.03976 -0.00103 -0.08588 51 21 H 1S -0.00051 0.19288 -0.02817 -0.00257 -0.21683 52 22 H 1S -0.00028 -0.15421 0.01780 0.00043 0.03846 53 23 O 1S -0.08400 -0.03801 0.02730 -0.01842 -0.12802 54 1PX 0.25207 0.03637 0.01845 -0.10348 -0.00369 55 1PY -0.12169 -0.02240 0.03706 -0.02130 -0.27723 56 1PZ 0.17215 -0.15366 0.06204 0.10091 -0.07043 21 22 23 24 25 O O O O O Eigenvalues -- -0.49591 -0.48982 -0.47294 -0.45560 -0.44053 1 1 C 1S 0.01774 -0.05268 -0.03194 0.02659 -0.03280 2 1PX 0.03945 -0.13238 -0.08516 -0.14755 0.00505 3 1PY -0.00051 -0.26339 -0.00130 -0.13818 0.00557 4 1PZ 0.02844 -0.17533 -0.01484 0.16879 0.05400 5 2 C 1S 0.01784 0.01381 -0.01984 0.00962 -0.03644 6 1PX 0.01390 0.05207 -0.08308 -0.18183 -0.12646 7 1PY 0.10459 0.07054 -0.18823 0.03250 -0.11448 8 1PZ -0.00476 0.09216 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0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.253047 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860536 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.863017 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.253027 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860533 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863018 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 6.398917 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.802679 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.872776 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884056 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.398981 Mulliken charges: 1 1 C -0.194471 2 C -0.093321 3 C -0.093189 4 C -0.194577 5 H 0.140011 6 H 0.140020 7 C -0.008644 8 H 0.183174 9 C -0.008653 10 H 0.183163 11 H 0.128534 12 H 0.128541 13 C -0.253047 14 H 0.139464 15 H 0.136983 16 C -0.253027 17 H 0.139467 18 H 0.136982 19 O -0.398917 20 C 0.197321 21 H 0.127224 22 H 0.115944 23 O -0.398981 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054460 2 C 0.035221 3 C 0.035345 4 C -0.054557 7 C 0.174530 9 C 0.174510 13 C 0.023400 16 C 0.023421 19 O -0.398917 20 C 0.440488 23 O -0.398981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1415 Y= -0.0004 Z= 0.1244 Tot= 0.1884 N-N= 3.788674958914D+02 E-N=-6.813531174501D+02 KE=-3.750943048147D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.193535 -1.029817 2 O -1.078729 -0.874240 3 O -1.076214 -1.119421 4 O -0.977407 -0.946897 5 O -0.951771 -0.992503 6 O -0.939477 -0.982568 7 O -0.879476 -0.805681 8 O -0.809452 -0.719770 9 O -0.788678 -0.823548 10 O -0.760508 -0.791002 11 O -0.662295 -0.604743 12 O -0.646116 -0.606699 13 O -0.626331 -0.627996 14 O -0.597910 -0.645068 15 O -0.576358 -0.477108 16 O -0.574099 -0.545962 17 O -0.559769 -0.578967 18 O -0.522851 -0.500066 19 O -0.502193 -0.525375 20 O -0.501892 -0.465348 21 O -0.495914 -0.345831 22 O -0.489819 -0.513865 23 O -0.472942 -0.387610 24 O -0.455598 -0.454237 25 O -0.440530 -0.422170 26 O -0.425171 -0.449145 27 O -0.422609 -0.445258 28 O -0.398057 -0.408563 29 O -0.308266 -0.378782 30 O -0.303947 -0.286473 31 V 0.011384 -0.282613 32 V 0.012213 -0.306994 33 V 0.060263 -0.183070 34 V 0.081265 -0.146005 35 V 0.081945 -0.259637 36 V 0.113088 -0.125208 37 V 0.148214 -0.220928 38 V 0.152973 -0.229258 39 V 0.162248 -0.105419 40 V 0.169910 -0.184677 41 V 0.177336 -0.223166 42 V 0.179749 -0.253740 43 V 0.182364 -0.258210 44 V 0.185501 -0.186952 45 V 0.197530 -0.226363 46 V 0.203921 -0.258185 47 V 0.205495 -0.265359 48 V 0.206356 -0.244693 49 V 0.216923 -0.264836 50 V 0.218620 -0.263443 51 V 0.225835 -0.250144 52 V 0.232610 -0.260734 53 V 0.234660 -0.245397 54 V 0.239431 -0.223945 55 V 0.240580 -0.248127 56 V 0.242659 -0.248145 Total kinetic energy from orbitals=-3.750943048147D+01 1|1| IMPERIAL COLLEGE-CHWS-275|SP|RPM6|ZDO|C9H12O2|WJB115|30-Jan-2018| 0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||T itle Card Required||0,1|C,0,-2.109644,-0.703581,-0.726954|C,0,-1.19424 9,-1.364539,0.077939|C,0,-1.193726,1.364512,0.078385|C,0,-2.10948,0.70 4175,-0.726677|H,0,-2.649311,-1.243874,-1.502352|H,0,-2.649017,1.24490 9,-1.501853|C,0,0.758559,-0.694388,-0.971053|H,0,0.5061,-1.344179,-1.7 92352|C,0,0.758466,0.694829,-0.970641|H,0,0.506422,1.344905,-1.791863| H,0,-1.088216,2.444698,-0.011836|H,0,-1.088873,-2.444687,-0.012858|C,0 ,-0.792559,0.778745,1.416874|H,0,0.180707,1.18304,1.716033|H,0,-1.5081 23,1.141445,2.167856|C,0,-0.792647,-0.779413,1.416546|H,0,0.180662,-1. 183957,1.715257|H,0,-1.508016,-1.142343,2.167612|O,0,1.815821,-1.14801 4,-0.185851|C,0,2.404474,-0.000176,0.418526|H,0,3.487782,-0.000187,0.2 39501|H,0,2.200944,-0.000464,1.498168|O,0,1.815902,1.147978,-0.185273| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0016918|RMSD=8.389e-009|Dipo le=0.0556566,-0.0001751,0.0489569|PG=C01 [X(C9H12O2)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH 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 Tue Jan 30 21:11:33 2018.