Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6848. 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\endo\singlepiendoredoxlt15.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 -0.88165 0.73078 1.55961 C -1.557 1.421 0.62892 C -1.55887 -1.42092 0.62968 C -0.88364 -0.73108 1.56075 H -0.30723 1.22504 2.33991 H -0.31234 -1.22567 2.34313 C 1.18823 0.67254 -1.40314 H 0.73288 1.44932 -1.97625 C 1.1886 -0.67293 -1.40321 H 0.73383 -1.44991 -1.9765 H -1.56409 -2.50959 0.61345 H -1.55936 2.50966 0.61105 C -2.35804 -0.77124 -0.46043 H -1.97946 -1.13398 -1.43878 H -3.4049 -1.13673 -0.39241 C -2.36154 0.7718 -0.4575 H -1.99294 1.13979 -1.43762 H -3.40944 1.13241 -0.37925 O 2.00242 -1.1669 -0.37202 O 2.00185 1.16684 -0.37196 C 2.50694 0.00007 0.34261 H 3.60154 0.00035 0.27355 H 2.07523 -0.00007 1.35261 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881651 0.730777 1.559610 2 6 0 -1.557003 1.421002 0.628920 3 6 0 -1.558872 -1.420916 0.629683 4 6 0 -0.883641 -0.731081 1.560750 5 1 0 -0.307227 1.225037 2.339911 6 1 0 -0.312337 -1.225670 2.343131 7 6 0 1.188228 0.672538 -1.403139 8 1 0 0.732875 1.449318 -1.976249 9 6 0 1.188595 -0.672926 -1.403208 10 1 0 0.733828 -1.449911 -1.976499 11 1 0 -1.564091 -2.509586 0.613449 12 1 0 -1.559357 2.509656 0.611047 13 6 0 -2.358039 -0.771244 -0.460427 14 1 0 -1.979457 -1.133983 -1.438775 15 1 0 -3.404896 -1.136727 -0.392412 16 6 0 -2.361541 0.771802 -0.457501 17 1 0 -1.992939 1.139789 -1.437622 18 1 0 -3.409443 1.132410 -0.379250 19 8 0 2.002416 -1.166895 -0.372021 20 8 0 2.001847 1.166839 -0.371957 21 6 0 2.506942 0.000072 0.342606 22 1 0 3.601541 0.000349 0.273549 23 1 0 2.075228 -0.000072 1.352609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439913 2.841919 0.000000 4 C 1.461860 2.439915 1.341154 0.000000 5 H 1.087716 2.127870 3.390068 2.183058 0.000000 6 H 2.183050 3.390072 2.127880 1.087716 2.450714 7 C 3.614647 3.496535 4.007677 3.879101 4.068423 8 H 3.952884 3.468609 4.503469 4.458433 4.445374 9 C 3.877446 4.006543 3.498673 3.616986 4.455411 10 H 4.457493 4.503138 3.471239 3.955383 5.183680 11 H 3.443965 3.930625 1.088804 2.126845 4.302068 12 H 2.126845 1.088803 3.930616 3.443966 2.491394 13 C 2.918277 2.575709 1.499694 2.502123 4.004105 14 H 3.697678 3.313877 2.130197 3.218741 4.758130 15 H 3.696583 3.316595 2.129142 3.214983 4.758053 16 C 2.502098 1.499684 2.575705 2.918250 3.500163 17 H 3.222678 2.130661 3.319544 3.704178 4.137469 18 H 3.210953 2.128668 3.310896 3.689969 4.126277 19 O 3.956033 4.513154 3.708195 3.500695 4.290730 20 O 3.497951 3.705640 4.514253 3.957714 3.562224 21 C 3.673907 4.314704 4.316534 3.676209 3.661873 22 H 4.720857 5.362380 5.364391 4.723212 4.587830 23 H 3.052888 3.966898 3.968388 3.054931 2.855127 6 7 8 9 10 6 H 0.000000 7 C 4.459756 0.000000 8 H 5.187010 1.067328 0.000000 9 C 4.073497 1.345464 2.244989 0.000000 10 H 4.450163 2.244997 2.899229 1.067324 0.000000 11 H 2.491411 4.665598 5.258851 3.875243 3.620935 12 H 4.302073 3.870552 3.615625 4.662327 5.256640 13 C 3.500191 3.943250 4.096628 3.671119 3.509801 14 H 4.134067 3.646782 3.784054 3.201623 2.784039 15 H 4.129773 5.039027 5.130041 4.726201 4.442573 16 C 4.004082 3.674907 3.512981 3.947793 4.101789 17 H 4.765912 3.215484 2.795709 3.661868 3.798973 18 H 4.750154 4.732696 4.450802 5.044768 5.136758 19 O 3.568415 2.260447 3.321122 1.403445 2.064888 20 O 4.295492 1.403441 2.064906 2.260441 3.321115 21 C 3.667816 2.288852 3.259558 2.288849 3.259545 22 H 4.593989 3.014498 3.923053 3.014485 3.922977 23 H 2.860715 2.972090 3.870909 2.972100 3.870962 11 12 13 14 15 11 H 0.000000 12 H 5.019245 0.000000 13 C 2.192121 3.542634 0.000000 14 H 2.505282 4.201709 1.109986 0.000000 15 H 2.507002 4.208213 1.110907 1.768265 0.000000 16 C 3.542650 2.192129 1.543053 2.177362 2.176077 17 H 4.208175 2.502314 2.177213 2.273812 2.875519 18 H 4.201775 2.510042 2.176221 2.881665 2.269180 19 O 3.936235 5.212454 4.379261 4.122422 5.407435 20 O 5.215653 3.930856 4.772064 4.720452 5.877049 21 C 4.790099 4.785902 4.990775 4.958546 6.064849 22 H 5.753178 5.748512 6.053980 5.946957 7.129278 23 H 4.482038 4.478712 4.851357 5.051539 5.862495 16 17 18 19 20 16 C 0.000000 17 H 1.109918 0.000000 18 H 1.110973 1.768245 0.000000 19 O 4.775979 4.734887 5.880057 0.000000 20 O 4.382069 4.134572 5.411404 2.333734 0.000000 21 C 4.993783 4.971629 6.066867 1.458441 1.458447 22 H 6.057055 5.960255 7.131732 2.082407 2.082402 23 H 4.853577 5.063068 5.862036 2.083537 2.083553 21 22 23 21 C 0.000000 22 H 1.096775 0.000000 23 H 1.098400 1.869225 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 1.106212 -0.730847 1.382254 2 6 0 1.601569 -1.420962 0.344440 3 6 0 1.603428 1.420956 0.345098 4 6 0 1.108315 0.731011 1.383141 5 1 0 0.682878 -1.225200 2.253764 6 1 0 0.688386 1.225507 2.256216 7 6 0 -1.466752 -0.672495 -1.155880 8 1 0 -1.122879 -1.449205 -1.802147 9 6 0 -1.467181 0.672969 -1.155765 10 1 0 -1.123981 1.450024 -1.801969 11 1 0 1.605571 2.509628 0.328281 12 1 0 1.600687 -2.509615 0.326342 13 6 0 2.191627 0.771414 -0.871947 14 1 0 1.641845 1.134207 -1.765362 15 1 0 3.233439 1.136950 -0.994921 16 6 0 2.195665 -0.771632 -0.869839 17 1 0 1.655406 -1.139564 -1.766871 18 1 0 3.240392 -1.132188 -0.982998 19 8 0 -2.080472 1.166812 0.005979 20 8 0 -2.079805 -1.166922 0.005737 21 6 0 -2.446952 -0.000238 0.800167 22 1 0 -3.535919 -0.000572 0.930808 23 1 0 -1.839193 -0.000149 1.715106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388431 0.7712928 0.7488426 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.090437470732 -1.381101334883 2.612082017276 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 3.026526313750 -2.685229135870 0.650897688950 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 3.030039707203 2.685217638251 0.652140013584 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 2.094412497475 1.381409961808 2.613757644971 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 1.290452593746 -2.315292976824 4.258996761460 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 1.300861687425 2.315872134434 4.263630146201 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 -2.771759378026 -1.270830739850 -2.184296416066 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 -2.121932962150 -2.738599662763 -3.405564763319 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 -2.772569899388 1.271727701224 -2.184078675825 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 -2.124015612840 2.740149053937 -3.405228266155 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 3.034089022425 4.742508715676 0.620360287742 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 3.024859226671 -4.742484166087 0.616697862834 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 4.141574069316 1.457760464924 -1.647741689185 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 3.102637749294 2.143341189645 -3.336050815967 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 6.110314975426 2.148524550367 -1.880127931032 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 4.149205327168 -1.458173929295 -1.643756998789 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 3.128264800103 -2.153463895129 -3.338901564523 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 6.123453532822 -2.139524366509 -1.857597914827 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 -3.931522521141 2.204955939042 0.011299519467 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 -3.930261310768 -2.205162116579 0.010841528139 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 -4.624069989747 -0.000450623452 1.512097361561 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 -6.681919172804 -0.001080312699 1.758972026100 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -3.475571895741 -0.000280860891 3.241080111776 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7267169853 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) = -0.561799300852E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9985 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17687 -1.07174 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58866 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46286 -0.46275 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19428 Alpha virt. eigenvalues -- 0.20492 0.20647 0.21213 0.21675 0.21721 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17687 -1.07174 -1.06692 -0.97583 -0.95399 1 1 C 1S 0.01109 0.34784 -0.00278 -0.07710 0.40369 2 1PX -0.00285 0.05177 0.00063 0.00149 -0.00704 3 1PY 0.00207 0.04417 0.00192 -0.01366 0.07114 4 1PZ -0.00296 -0.10787 0.00122 -0.00328 0.01385 5 2 C 1S 0.00802 0.36478 -0.00436 -0.01919 0.07191 6 1PX -0.00264 -0.00073 0.00139 0.01303 -0.09918 7 1PY 0.00304 0.11731 0.00001 -0.00815 0.03222 8 1PZ 0.00025 0.00322 0.00017 -0.03473 0.20441 9 3 C 1S 0.00802 0.36478 0.00428 -0.01874 0.07207 10 1PX -0.00263 -0.00109 -0.00138 0.01300 -0.09883 11 1PY -0.00304 -0.11731 0.00003 0.00813 -0.03218 12 1PZ 0.00024 0.00307 -0.00019 -0.03477 0.20460 13 4 C 1S 0.01106 0.34784 0.00268 -0.07686 0.40378 14 1PX -0.00284 0.05147 -0.00063 0.00156 -0.00722 15 1PY -0.00208 -0.04418 0.00192 0.01382 -0.07108 16 1PZ -0.00296 -0.10800 -0.00120 -0.00334 0.01374 17 5 H 1S 0.00530 0.10446 -0.00172 -0.03553 0.17664 18 6 H 1S 0.00526 0.10446 0.00167 -0.03540 0.17668 19 7 C 1S 0.30206 0.00779 -0.15622 0.46105 0.07847 20 1PX -0.08436 0.01143 0.06785 0.02860 0.00491 21 1PY 0.07652 0.00207 0.11886 0.12815 0.02535 22 1PZ 0.16131 -0.00600 -0.12900 -0.06011 -0.00944 23 8 H 1S 0.06510 0.00893 -0.06386 0.19027 0.02883 24 9 C 1S 0.30206 0.00784 0.15623 0.46107 0.07841 25 1PX -0.08431 0.01143 -0.06792 0.02869 0.00488 26 1PY -0.07661 -0.00202 0.11879 -0.12811 -0.02540 27 1PZ 0.16129 -0.00599 0.12903 -0.06014 -0.00942 28 10 H 1S 0.06511 0.00898 0.06387 0.19031 0.02875 29 11 H 1S 0.00270 0.11666 0.00224 -0.00404 0.01545 30 12 H 1S 0.00271 0.11666 -0.00227 -0.00424 0.01538 31 13 C 1S 0.00660 0.37397 0.00218 0.05284 -0.38710 32 1PX -0.00215 -0.03529 -0.00087 0.00074 -0.03499 33 1PY -0.00091 -0.05368 0.00134 -0.00902 0.07169 34 1PZ 0.00112 0.07255 0.00031 -0.01508 0.07074 35 14 H 1S 0.00408 0.14414 0.00197 0.03252 -0.18337 36 15 H 1S 0.00200 0.14323 0.00079 0.02358 -0.18371 37 16 C 1S 0.00657 0.37396 -0.00221 0.05246 -0.38718 38 1PX -0.00215 -0.03581 0.00087 0.00080 -0.03468 39 1PY 0.00092 0.05370 0.00134 0.00921 -0.07163 40 1PZ 0.00112 0.07229 -0.00033 -0.01512 0.07087 41 17 H 1S 0.00402 0.14399 -0.00196 0.03221 -0.18369 42 18 H 1S 0.00199 0.14335 -0.00080 0.02337 -0.18349 43 19 O 1S 0.47985 -0.01977 0.62720 -0.14666 -0.03498 44 1PX 0.03653 0.00367 0.03449 0.11758 0.02281 45 1PY -0.21681 0.00589 -0.09022 0.05714 0.00858 46 1PZ -0.06008 -0.00035 -0.05832 -0.23560 -0.03780 47 20 O 1S 0.47987 -0.01987 -0.62719 -0.14664 -0.03508 48 1PX 0.03642 0.00367 -0.03445 0.11761 0.02285 49 1PY 0.21685 -0.00590 -0.09024 -0.05701 -0.00858 50 1PZ -0.06003 -0.00032 0.05830 -0.23560 -0.03783 51 21 C 1S 0.32723 -0.00993 0.00001 -0.41512 -0.06454 52 1PX 0.08503 0.00156 -0.00007 0.01495 0.00864 53 1PY 0.00004 0.00001 0.24488 0.00000 0.00003 54 1PZ -0.17703 0.00853 0.00002 -0.02360 0.00413 55 22 H 1S 0.09974 -0.00447 0.00000 -0.19052 -0.03225 56 23 H 1S 0.10179 0.00388 0.00000 -0.18798 -0.01637 6 7 8 9 10 O O O O O Eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 1 1 C 1S 0.26345 -0.00822 -0.05101 -0.28164 -0.21203 2 1PX 0.04699 -0.00922 -0.00228 0.00166 0.10226 3 1PY -0.17956 0.00206 0.03238 0.17859 -0.24015 4 1PZ -0.09842 0.00663 0.00083 -0.00130 -0.21336 5 2 C 1S 0.46848 -0.01447 -0.01564 -0.03389 0.36167 6 1PX -0.01106 -0.00114 0.01779 0.13766 0.00813 7 1PY 0.00240 -0.00154 -0.00278 -0.01448 -0.14443 8 1PZ 0.02438 -0.00534 -0.04766 -0.28318 -0.01770 9 3 C 1S -0.46847 -0.01457 0.01584 0.03387 0.36167 10 1PX 0.01128 -0.00107 -0.01759 -0.13651 0.00842 11 1PY 0.00239 0.00154 -0.00271 -0.01445 0.14443 12 1PZ -0.02424 -0.00549 0.04768 0.28374 -0.01762 13 4 C 1S -0.26340 -0.00842 0.05083 0.28164 -0.21205 14 1PX -0.04712 -0.00920 0.00246 -0.00090 0.10260 15 1PY -0.17956 -0.00217 0.03250 0.17859 0.24010 16 1PZ 0.09838 0.00663 -0.00090 0.00164 -0.21323 17 5 H 1S 0.11286 0.00242 -0.03067 -0.17395 -0.15867 18 6 H 1S -0.11284 0.00226 0.03055 0.17394 -0.15869 19 7 C 1S 0.00658 0.20703 0.35293 -0.05634 0.00119 20 1PX 0.00431 0.07655 0.00543 0.00097 -0.00112 21 1PY -0.00496 0.21840 -0.25874 0.04146 0.00601 22 1PZ -0.00189 -0.14113 -0.01342 -0.00085 -0.00269 23 8 H 1S 0.00849 0.07406 0.27247 -0.03991 -0.00106 24 9 C 1S -0.00607 0.20705 -0.35287 0.05663 0.00136 25 1PX -0.00431 0.07668 -0.00529 -0.00119 -0.00116 26 1PY -0.00510 -0.21832 -0.25884 0.04112 -0.00589 27 1PZ 0.00186 -0.14118 0.01338 0.00081 -0.00267 28 10 H 1S -0.00831 0.07408 -0.27250 0.03983 -0.00096 29 11 H 1S -0.21452 -0.00580 0.00439 0.00298 0.25140 30 12 H 1S 0.21452 -0.00576 -0.00425 -0.00301 0.25140 31 13 C 1S -0.23708 0.00268 -0.05151 -0.35241 -0.14035 32 1PX 0.03675 -0.00139 0.00069 -0.01508 -0.08386 33 1PY -0.14267 -0.00203 -0.02806 -0.19319 0.16558 34 1PZ -0.07510 -0.00813 0.00969 0.03285 0.17360 35 14 H 1S -0.10921 0.00721 -0.03657 -0.20333 -0.08978 36 15 H 1S -0.10851 0.00067 -0.02823 -0.20243 -0.08889 37 16 C 1S 0.23701 0.00249 0.05158 0.35241 -0.14036 38 1PX -0.03679 -0.00135 -0.00044 0.01632 -0.08404 39 1PY -0.14267 0.00211 -0.02806 -0.19319 -0.16553 40 1PZ 0.07513 -0.00808 -0.00949 -0.03223 0.17355 41 17 H 1S 0.10925 0.00700 0.03643 0.20339 -0.09002 42 18 H 1S 0.10840 0.00056 0.02826 0.20238 -0.08868 43 19 O 1S 0.00940 -0.36202 0.13708 -0.02264 -0.00646 44 1PX -0.00385 -0.06755 -0.17777 0.03190 -0.00938 45 1PY -0.00204 -0.17297 -0.06409 0.01058 -0.00887 46 1PZ 0.00307 0.14489 0.35125 -0.05929 0.00342 47 20 O 1S -0.00955 -0.36201 -0.13716 0.02232 -0.00641 48 1PX 0.00402 -0.06765 0.17781 -0.03202 -0.00948 49 1PY -0.00212 0.17291 -0.06386 0.01079 0.00890 50 1PZ -0.00337 0.14494 -0.35127 0.05920 0.00364 51 21 C 1S -0.00027 0.48699 0.00003 0.00009 0.01462 52 1PX 0.00003 -0.05382 -0.00009 -0.00006 -0.01521 53 1PY 0.00579 -0.00004 0.29338 -0.04963 -0.00009 54 1PZ -0.00001 0.11572 0.00002 -0.00006 -0.00990 55 22 H 1S -0.00013 0.25439 0.00002 0.00008 0.01472 56 23 H 1S -0.00010 0.25276 0.00000 -0.00004 -0.01193 11 12 13 14 15 O O O O O Eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58866 -0.57864 1 1 C 1S -0.00012 0.01944 -0.03684 -0.23639 0.00886 2 1PX 0.02443 -0.12772 0.06340 0.08188 -0.03793 3 1PY 0.02271 -0.15525 0.11179 0.11173 -0.00367 4 1PZ -0.02808 0.22323 -0.18912 -0.17495 -0.01331 5 2 C 1S -0.00353 0.02454 -0.01275 0.23943 -0.00446 6 1PX 0.01344 -0.01786 -0.00832 0.03407 -0.06618 7 1PY 0.04087 -0.27827 0.20972 -0.20335 -0.00253 8 1PZ 0.00498 0.00299 -0.02788 -0.08280 -0.02202 9 3 C 1S -0.00326 0.02458 -0.01279 -0.23944 0.00180 10 1PX 0.01356 -0.01725 -0.00899 -0.04190 -0.06559 11 1PY -0.04065 0.27822 -0.20988 -0.20326 0.00782 12 1PZ 0.00455 0.00345 -0.02779 0.07924 -0.02337 13 4 C 1S -0.00053 0.01952 -0.03663 0.23655 0.00270 14 1PX 0.02438 -0.12694 0.06298 -0.08542 -0.03554 15 1PY -0.02296 0.15539 -0.11163 0.11173 0.00091 16 1PZ -0.02823 0.22346 -0.18942 0.17324 -0.01835 17 5 H 1S -0.02878 0.20595 -0.16169 -0.27053 0.00644 18 6 H 1S -0.02906 0.20587 -0.16171 0.27055 -0.00103 19 7 C 1S -0.09837 -0.01494 0.00168 -0.01422 0.00811 20 1PX -0.12853 0.09210 0.15812 -0.01231 0.15699 21 1PY 0.28951 0.01423 -0.02535 0.01085 0.20703 22 1PZ 0.23228 0.09848 0.07946 0.02097 -0.25220 23 8 H 1S -0.30054 -0.03201 0.01384 -0.02584 0.04059 24 9 C 1S -0.09837 -0.01494 0.00168 0.01335 0.00767 25 1PX -0.12835 0.09211 0.15810 0.01419 0.15676 26 1PY -0.28963 -0.01419 0.02544 0.00820 -0.20719 27 1PZ 0.23228 0.09848 0.07949 -0.02291 -0.25161 28 10 H 1S -0.30057 -0.03203 0.01382 0.02563 0.03983 29 11 H 1S -0.02818 0.19262 -0.14250 -0.26269 0.00636 30 12 H 1S -0.02850 0.19266 -0.14233 0.26276 -0.00040 31 13 C 1S 0.00691 0.00570 -0.00701 0.18552 -0.00653 32 1PX 0.01832 0.06001 -0.08845 0.07802 -0.17337 33 1PY -0.02245 0.12479 -0.09076 0.06265 0.00233 34 1PZ 0.03383 -0.16198 0.12027 -0.19267 -0.09296 35 14 H 1S -0.03168 0.09881 -0.05857 0.18274 0.11192 36 15 H 1S 0.00675 0.08100 -0.08833 0.16610 -0.10780 37 16 C 1S 0.00689 0.00578 -0.00695 -0.18561 -0.00159 38 1PX 0.01814 0.06026 -0.08851 -0.09972 -0.17050 39 1PY 0.02268 -0.12496 0.09058 0.06258 -0.00513 40 1PZ 0.03361 -0.16195 0.12016 0.18186 -0.09848 41 17 H 1S -0.03144 0.09983 -0.05951 -0.17059 0.11619 42 18 H 1S 0.00688 0.08003 -0.08748 -0.17809 -0.10344 43 19 O 1S -0.18728 -0.02836 0.00171 -0.00584 0.15855 44 1PX 0.01282 0.22768 0.29201 -0.01027 -0.17725 45 1PY -0.32946 -0.03216 0.01861 -0.00948 0.01217 46 1PZ -0.04260 0.08445 0.13623 0.02981 0.37338 47 20 O 1S -0.18728 -0.02838 0.00171 0.00702 0.15835 48 1PX 0.01258 0.22770 0.29197 0.00730 -0.17751 49 1PY 0.32950 0.03228 -0.01845 -0.00793 -0.01208 50 1PZ -0.04247 0.08450 0.13626 -0.02592 0.37412 51 21 C 1S -0.11940 -0.01096 0.01615 -0.00103 -0.14559 52 1PX 0.13098 0.34067 0.41447 0.00011 0.14148 53 1PY 0.00003 0.00007 0.00008 0.02918 -0.00034 54 1PZ -0.29714 0.13403 0.22214 -0.00304 -0.28762 55 22 H 1S -0.17515 -0.21537 -0.24232 -0.00093 -0.20444 56 23 H 1S -0.18111 0.19499 0.27115 -0.00227 -0.19257 16 17 18 19 20 O O O O O Eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 1 1 C 1S 0.01841 -0.00405 -0.00630 0.03079 0.00774 2 1PX -0.00091 0.10794 0.09112 0.14061 0.01613 3 1PY -0.00809 -0.00182 -0.34449 0.02464 0.02508 4 1PZ 0.01229 0.04966 -0.19333 -0.28733 -0.01085 5 2 C 1S -0.01439 0.00403 -0.02389 0.07353 -0.00379 6 1PX 0.00771 0.16340 -0.17873 -0.00732 0.00488 7 1PY 0.02152 -0.00622 0.03142 0.46262 -0.00201 8 1PZ 0.00726 0.07976 0.36989 0.02827 0.01032 9 3 C 1S 0.01439 -0.00463 -0.02388 -0.07356 -0.00358 10 1PX -0.00814 0.16292 -0.17681 0.00827 0.00472 11 1PY 0.02153 -0.00051 -0.03145 0.46261 0.00097 12 1PZ -0.00748 0.08073 0.37083 -0.02775 0.01022 13 4 C 1S -0.01840 0.00428 -0.00630 -0.03078 0.00777 14 1PX 0.00055 0.10428 0.09234 -0.13945 0.01628 15 1PY -0.00815 0.00539 0.34446 0.02474 -0.02519 16 1PZ -0.01250 0.05727 -0.19287 0.28780 -0.01159 17 5 H 1S 0.01847 -0.00310 -0.03217 -0.20004 -0.01736 18 6 H 1S -0.01852 0.00775 -0.03222 0.20000 -0.01781 19 7 C 1S -0.18966 0.02277 0.00005 0.00466 -0.04131 20 1PX -0.15763 0.05922 0.00691 -0.00024 0.05154 21 1PY 0.13175 0.08408 -0.00652 -0.00223 -0.42556 22 1PZ 0.28940 -0.12028 0.00618 -0.00214 -0.08112 23 8 H 1S -0.33106 0.02531 0.00218 0.00323 0.26193 24 9 C 1S 0.18956 0.02400 0.00016 -0.00481 -0.04137 25 1PX 0.15728 0.06023 0.00690 0.00062 0.05123 26 1PY 0.13214 -0.08317 0.00659 -0.00116 0.42560 27 1PZ -0.28903 -0.12206 0.00604 0.00226 -0.08110 28 10 H 1S 0.33097 0.02738 0.00232 -0.00266 0.26192 29 11 H 1S 0.02322 -0.00341 -0.04389 0.30647 -0.00047 30 12 H 1S -0.02325 0.00538 -0.04383 -0.30649 0.00019 31 13 C 1S -0.02134 0.00283 0.00181 -0.04455 -0.01082 32 1PX -0.02132 0.43776 0.12174 0.07535 0.02856 33 1PY -0.00810 0.00310 -0.28919 0.01139 0.03219 34 1PZ 0.00407 0.20546 -0.24722 -0.16962 -0.01157 35 14 H 1S -0.00090 -0.26348 0.03390 0.05451 0.00386 36 15 H 1S -0.02601 0.27168 0.03517 0.04701 0.02326 37 16 C 1S 0.02122 -0.00375 0.00180 0.04453 -0.01083 38 1PX 0.01987 0.43376 0.12053 -0.07792 0.02931 39 1PY -0.00837 0.00189 0.28914 0.01141 -0.03214 40 1PZ -0.00465 0.21409 -0.24790 0.16826 -0.01165 41 17 H 1S 0.00204 -0.26929 0.03507 -0.05372 0.00382 42 18 H 1S 0.02509 0.26617 0.03402 -0.04768 0.02364 43 19 O 1S -0.08029 0.07704 -0.00285 0.00337 -0.13941 44 1PX -0.15071 -0.04758 0.01259 0.00676 0.00990 45 1PY -0.12132 0.03865 -0.00170 0.01029 -0.33758 46 1PZ 0.33380 0.16432 0.00134 0.00073 -0.00281 47 20 O 1S 0.08003 0.07759 -0.00281 -0.00375 -0.13947 48 1PX 0.15093 -0.04678 0.01276 -0.00643 0.00984 49 1PY -0.12099 -0.03950 0.00163 0.01111 0.33778 50 1PZ -0.33431 0.16225 0.00131 -0.00076 -0.00270 51 21 C 1S 0.00007 -0.04990 0.00638 0.00014 0.07234 52 1PX -0.00019 0.09647 0.00007 0.00014 0.16120 53 1PY 0.37239 0.00119 0.00007 -0.00764 0.00003 54 1PZ 0.00011 -0.05303 0.00425 -0.00038 -0.37261 55 22 H 1S 0.00010 -0.09962 0.00419 -0.00006 -0.12190 56 23 H 1S 0.00006 -0.02442 0.00018 -0.00018 -0.13484 21 22 23 24 25 O O O O O Eigenvalues -- -0.49019 -0.48527 -0.46286 -0.46275 -0.45723 1 1 C 1S -0.00055 -0.06451 -0.00057 -0.00103 0.00277 2 1PX -0.00126 -0.10523 0.00922 -0.09416 -0.02728 3 1PY -0.00005 -0.26017 -0.01376 -0.00076 -0.00103 4 1PZ 0.00591 0.21459 0.03736 -0.04411 -0.01281 5 2 C 1S -0.00076 0.01795 -0.00326 0.00064 0.00057 6 1PX 0.00606 0.04491 0.05744 -0.19649 -0.06933 7 1PY -0.00627 0.03111 -0.00440 0.00468 -0.00283 8 1PZ -0.00006 -0.09658 0.01372 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0.00227 0.00008 -0.00057 0.00016 0.00006 54 1PZ -0.00012 -0.32499 -0.00004 0.30811 -0.00858 55 22 H 1S 0.00009 0.57363 0.00024 0.46985 -0.00939 56 23 H 1S 0.00015 0.48742 0.00010 -0.56174 0.00235 46 47 48 49 50 V V V V V Eigenvalues -- 0.20492 0.20647 0.21213 0.21675 0.21721 1 1 C 1S 0.00703 -0.01692 -0.09241 -0.20276 0.01354 2 1PX -0.00385 -0.00102 -0.19067 0.01344 0.02809 3 1PY 0.00396 0.00839 0.06454 0.10459 -0.01540 4 1PZ -0.00037 -0.00423 0.39801 -0.01307 0.02278 5 2 C 1S -0.00561 0.00116 0.35354 -0.06165 0.03154 6 1PX 0.00270 0.01257 -0.06413 -0.03377 -0.06076 7 1PY -0.00231 0.02690 0.19024 0.32293 -0.05699 8 1PZ 0.00678 -0.00115 0.13437 0.04922 -0.03264 9 3 C 1S 0.00572 0.00138 0.35354 -0.06847 -0.00934 10 1PX -0.00243 0.01219 -0.06421 -0.01033 0.06980 11 1PY -0.00212 -0.02700 -0.19021 -0.32158 0.06528 12 1PZ -0.00682 -0.00098 0.13441 0.05758 0.01100 13 4 C 1S -0.00699 -0.01736 -0.09241 -0.19479 0.06218 14 1PX 0.00384 -0.00110 -0.18980 0.00197 -0.02987 15 1PY 0.00396 -0.00836 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0.14875 0.40640 17 5 H 1S -0.27195 -0.14593 0.26903 0.07922 0.33427 18 6 H 1S 0.27145 -0.14545 -0.26940 -0.07881 -0.33771 19 7 C 1S -0.00352 -0.01303 -0.00467 0.00405 -0.00006 20 1PX -0.00197 -0.00097 -0.00092 0.00094 0.00015 21 1PY 0.00970 0.01309 0.00834 -0.00820 -0.00047 22 1PZ 0.00746 0.00577 0.00647 -0.00744 -0.00026 23 8 H 1S 0.01550 0.02473 0.01561 -0.01622 -0.00048 24 9 C 1S 0.00379 -0.01310 0.00486 -0.00421 0.00014 25 1PX 0.00198 -0.00096 0.00090 -0.00090 -0.00014 26 1PY 0.00998 -0.01326 0.00854 -0.00838 -0.00040 27 1PZ -0.00757 0.00590 -0.00655 0.00750 0.00023 28 10 H 1S -0.01599 0.02502 -0.01601 0.01656 0.00032 29 11 H 1S -0.17332 0.37649 -0.22309 -0.34963 0.14368 30 12 H 1S 0.17194 0.37641 0.22343 0.34965 -0.14268 31 13 C 1S -0.22061 0.24304 -0.24910 0.25920 -0.07379 32 1PX -0.07073 0.05577 -0.07106 0.07765 0.04793 33 1PY -0.00260 0.16078 -0.11659 -0.03975 0.04651 34 1PZ 0.04777 -0.10246 0.11143 -0.12996 -0.10152 35 14 H 1S 0.15039 -0.22507 0.22493 -0.19281 -0.00988 36 15 H 1S 0.21591 -0.23555 0.24961 -0.21326 -0.00868 37 16 C 1S 0.22139 0.24290 0.24943 -0.25921 0.07176 38 1PX 0.07182 0.05620 0.07184 -0.07851 -0.04828 39 1PY -0.00267 -0.16066 -0.11672 -0.03982 0.04777 40 1PZ -0.04723 -0.10205 -0.11112 0.12951 0.10199 41 17 H 1S -0.15073 -0.22590 -0.22584 0.19278 0.01206 42 18 H 1S -0.21699 -0.23443 -0.24938 0.21337 0.00963 43 19 O 1S 0.00063 0.00009 0.00037 -0.00052 -0.00006 44 1PX -0.00024 0.00188 0.00053 0.00037 0.00029 45 1PY -0.00160 0.00133 -0.00047 0.00130 0.00030 46 1PZ 0.00058 -0.00306 0.00121 -0.00059 0.00009 47 20 O 1S -0.00064 0.00009 -0.00037 0.00053 0.00006 48 1PX 0.00022 0.00188 -0.00056 -0.00036 -0.00030 49 1PY -0.00157 -0.00131 -0.00044 0.00129 0.00031 50 1PZ -0.00046 -0.00304 -0.00117 0.00053 -0.00007 51 21 C 1S -0.00012 -0.00228 0.00003 0.00003 -0.00001 52 1PX -0.00008 -0.00287 0.00003 0.00002 -0.00001 53 1PY -0.00233 0.00001 -0.00044 0.00178 0.00082 54 1PZ -0.00010 -0.00618 0.00006 0.00002 -0.00001 55 22 H 1S 0.00001 -0.00013 0.00000 0.00000 0.00000 56 23 H 1S 0.00023 0.01002 -0.00011 -0.00005 0.00002 56 V Eigenvalues -- 0.24238 1 1 C 1S -0.32343 2 1PX 0.02529 3 1PY 0.24940 4 1PZ -0.04837 5 2 C 1S 0.14434 6 1PX -0.12024 7 1PY -0.01688 8 1PZ 0.24656 9 3 C 1S 0.14561 10 1PX -0.11972 11 1PY 0.01382 12 1PZ 0.24752 13 4 C 1S -0.32408 14 1PX 0.02242 15 1PY -0.24774 16 1PZ -0.04480 17 5 H 1S 0.34104 18 6 H 1S 0.33761 19 7 C 1S -0.00713 20 1PX 0.00031 21 1PY 0.00725 22 1PZ 0.00237 23 8 H 1S 0.01375 24 9 C 1S -0.00715 25 1PX 0.00033 26 1PY -0.00731 27 1PZ 0.00241 28 10 H 1S 0.01387 29 11 H 1S -0.10095 30 12 H 1S -0.10260 31 13 C 1S 0.20194 32 1PX 0.02746 33 1PY 0.12230 34 1PZ -0.05028 35 14 H 1S -0.15299 36 15 H 1S -0.15843 37 16 C 1S 0.20299 38 1PX 0.02778 39 1PY -0.12184 40 1PZ -0.04901 41 17 H 1S -0.15331 42 18 H 1S -0.15845 43 19 O 1S 0.00063 44 1PX -0.00026 45 1PY 0.00050 46 1PZ -0.00370 47 20 O 1S 0.00063 48 1PX -0.00027 49 1PY -0.00049 50 1PZ -0.00369 51 21 C 1S 0.01107 52 1PX 0.00701 53 1PY 0.00002 54 1PZ 0.01126 55 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H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.254844 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866611 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861695 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.254912 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866671 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861557 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 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 6.396636 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.396657 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.797010 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.869915 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867522 Mulliken charges: 1 1 C -0.163042 2 C -0.127564 3 C -0.127553 4 C -0.163055 5 H 0.140020 6 H 0.140023 7 C -0.021415 8 H 0.185160 9 C -0.021550 10 H 0.185143 11 H 0.133927 12 H 0.133936 13 C -0.254844 14 H 0.133389 15 H 0.138305 16 C -0.254912 17 H 0.133329 18 H 0.138443 19 O -0.396636 20 O -0.396657 21 C 0.202990 22 H 0.130085 23 H 0.132478 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023022 2 C 0.006372 3 C 0.006374 4 C -0.023033 7 C 0.163745 9 C 0.163593 13 C 0.016850 16 C 0.016860 19 O -0.396636 20 O -0.396657 21 C 0.465553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7093 Y= -0.0004 Z= -0.9652 Tot= 1.1978 N-N= 3.607267169853D+02 E-N=-6.454665737291D+02 KE=-3.713607490536D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176865 -1.008460 2 O -1.071745 -1.115336 3 O -1.066925 -0.858715 4 O -0.975834 -0.928202 5 O -0.953992 -0.994817 6 O -0.948974 -0.985810 7 O -0.881860 -0.795643 8 O -0.810620 -0.722670 9 O -0.798769 -0.821168 10 O -0.760231 -0.786401 11 O -0.656946 -0.597407 12 O -0.633785 -0.622467 13 O -0.627013 -0.593540 14 O -0.588655 -0.651758 15 O -0.578640 -0.479403 16 O -0.574407 -0.507425 17 O -0.573368 -0.582918 18 O -0.534259 -0.496546 19 O -0.510704 -0.533132 20 O -0.503300 -0.436535 21 O -0.490193 -0.324363 22 O -0.485268 -0.506574 23 O -0.462863 -0.443694 24 O -0.462751 -0.481739 25 O -0.457232 -0.317054 26 O -0.428375 -0.446913 27 O -0.417007 -0.443574 28 O -0.412677 -0.450065 29 O -0.321351 -0.379974 30 O -0.316963 -0.255737 31 V 0.022880 -0.301517 32 V 0.032188 -0.251489 33 V 0.054580 -0.180186 34 V 0.076582 -0.141255 35 V 0.082435 -0.261575 36 V 0.104517 -0.126046 37 V 0.145732 -0.211859 38 V 0.152717 -0.222086 39 V 0.157018 -0.099338 40 V 0.169961 -0.200892 41 V 0.170992 -0.218041 42 V 0.179717 -0.268847 43 V 0.182634 -0.196445 44 V 0.187450 -0.243367 45 V 0.194276 -0.268776 46 V 0.204924 -0.217731 47 V 0.206469 -0.247365 48 V 0.212130 -0.215996 49 V 0.216747 -0.258979 50 V 0.217210 -0.244070 51 V 0.221946 -0.265444 52 V 0.228780 -0.257969 53 V 0.232440 -0.255522 54 V 0.236016 -0.236382 55 V 0.242284 -0.194119 56 V 0.242383 -0.226675 Total kinetic energy from orbitals=-3.713607490536D+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,-0.881651,0.730777,1.55961|C,0,-1.557003,1. 421002,0.62892|C,0,-1.558872,-1.420916,0.629683|C,0,-0.883641,-0.73108 1,1.56075|H,0,-0.307227,1.225037,2.339911|H,0,-0.312337,-1.22567,2.343 131|C,0,1.188228,0.672538,-1.403139|H,0,0.732875,1.449318,-1.976249|C, 0,1.188595,-0.672926,-1.403208|H,0,0.733828,-1.449911,-1.976499|H,0,-1 .564091,-2.509586,0.613449|H,0,-1.559357,2.509656,0.611047|C,0,-2.3580 39,-0.771244,-0.460427|H,0,-1.979457,-1.133983,-1.438775|H,0,-3.404896 ,-1.136727,-0.392412|C,0,-2.361541,0.771802,-0.457501|H,0,-1.992939,1. 139789,-1.437622|H,0,-3.409443,1.13241,-0.37925|O,0,2.002416,-1.166895 ,-0.372021|O,0,2.001847,1.166839,-0.371957|C,0,2.506942,0.000072,0.342 606|H,0,3.601541,0.000349,0.273549|H,0,2.075228,-0.000072,1.352609||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0561799|RMSD=3.413e-009|Dipole= -0.3432996,0.0001982,-0.3228126|PG=C01 [X(C9H12O2)]||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG 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 Sat Feb 10 18:53:59 2018.