Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7248. 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 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 1\lo915_reactants_energy.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; ---------------------------- single pont energy reactants ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.85497 -1.50338 0.62789 C -0.85101 1.50723 0.6291 C -1.53596 0.73733 -0.22024 C -1.54301 -0.73099 -0.21666 H -0.88869 -2.58269 0.60083 H -0.87432 2.58668 0.59672 H -2.15898 1.18916 -0.99848 H -2.17949 -1.18052 -0.98529 H -0.20957 -1.11701 1.40492 H -0.21904 1.11855 1.4159 C 2.28238 -0.66856 -0.42527 H 1.46855 -1.25979 -0.82633 H 3.08834 -1.26899 -0.02703 C 2.28476 0.65881 -0.42306 H 3.09285 1.25503 -0.02283 H 1.47296 1.25426 -0.82202 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854967 -1.503378 0.627891 2 6 0 -0.851014 1.507233 0.629099 3 6 0 -1.535957 0.737327 -0.220237 4 6 0 -1.543011 -0.730987 -0.216664 5 1 0 -0.888693 -2.582690 0.600830 6 1 0 -0.874321 2.586676 0.596719 7 1 0 -2.158976 1.189160 -0.998484 8 1 0 -2.179488 -1.180521 -0.985294 9 1 0 -0.209573 -1.117011 1.404917 10 1 0 -0.219037 1.118551 1.415903 11 6 0 2.282384 -0.668555 -0.425265 12 1 0 1.468548 -1.259790 -0.826334 13 1 0 3.088338 -1.268994 -0.027025 14 6 0 2.284757 0.658806 -0.423061 15 1 0 3.092850 1.255034 -0.022834 16 1 0 1.472962 1.254263 -0.822022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010614 0.000000 3 C 2.490748 1.335393 0.000000 4 C 1.335390 2.490744 1.468335 0.000000 5 H 1.080178 4.090194 3.480749 2.127259 0.000000 6 H 4.090219 1.080180 2.127268 3.480751 5.169388 7 H 3.405187 2.112099 1.094520 2.162781 4.289321 8 H 2.112098 3.405162 2.162773 1.094521 2.479520 9 H 1.081472 2.810693 2.799820 2.134619 1.804432 10 H 2.810673 1.081448 2.134611 2.799817 3.848632 11 C 3.413069 3.957767 4.074097 3.831587 3.843503 12 H 2.751877 3.892951 3.658262 3.117823 3.056705 13 H 4.004186 4.863788 5.044478 4.666348 4.235183 14 C 3.954416 3.414664 3.826899 4.077491 4.650423 15 H 4.859788 4.005332 4.661850 5.047084 5.565049 16 H 3.889227 2.751474 3.111746 3.661116 4.724842 6 7 8 9 10 6 H 0.000000 7 H 2.479529 0.000000 8 H 4.289289 2.369806 0.000000 9 H 3.848684 3.859395 3.098017 0.000000 10 H 1.804398 3.098002 3.859384 2.235609 0.000000 11 C 4.648200 4.848233 4.525930 3.124184 3.583400 12 H 4.723284 4.380174 3.652358 2.795524 3.678597 13 H 5.563984 5.875420 5.355007 3.598579 4.326793 14 C 3.838803 4.512111 4.860937 3.566050 3.140404 15 H 4.230315 5.342088 5.886918 4.309416 3.613473 16 H 3.049244 3.636805 4.392633 3.662393 2.808841 11 12 13 14 15 11 C 0.000000 12 H 1.082933 0.000000 13 H 1.081057 1.806294 0.000000 14 C 1.327365 2.123638 2.125794 0.000000 15 H 2.125794 3.099727 2.524036 1.081057 0.000000 16 H 2.123631 2.514061 3.099723 1.082936 1.806305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945842 -1.505140 0.518804 2 6 0 -0.948343 1.505473 0.519532 3 6 0 -1.529221 0.734068 -0.402850 4 6 0 -1.533573 -0.734257 -0.399661 5 1 0 -0.973970 -2.584522 0.488369 6 1 0 -0.970017 2.584862 0.484349 7 1 0 -2.059334 1.184535 -1.247856 8 1 0 -2.076280 -1.185184 -1.236388 9 1 0 -0.395114 -1.117361 1.364917 10 1 0 -0.410450 1.118177 1.374051 11 6 0 2.290233 -0.663767 -0.165996 12 1 0 1.529282 -1.256744 -0.658009 13 1 0 3.046169 -1.262478 0.322665 14 6 0 2.289563 0.663597 -0.163942 15 1 0 3.044896 1.261555 0.326571 16 1 0 1.527919 1.257313 -0.653991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1260174 1.9642937 1.4820705 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.787382603613 -2.844301464322 0.980397277080 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.792108024505 2.844932051683 0.981773194111 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 -2.889809279270 1.387187677072 -0.761275773177 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 -2.898033446066 -1.387545164724 -0.755250362738 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 -1.840536789166 -4.884038838465 0.922882978150 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 -1.833066332579 4.884682215707 0.915286968991 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -3.891576558346 2.238445977550 -2.358105422909 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 -3.923600100659 -2.239672323466 -2.336434050936 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 -0.746656934575 -2.111505776060 2.579320268945 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 -0.775638400277 2.113048357755 2.596579759835 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 4.327912259540 -1.254337245274 -0.313686881461 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 2.889924107373 -2.374901799754 -1.243456080240 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 5.756424470845 -2.385736951864 0.609748939309 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 C14 Shell 14 SP 6 bf 29 - 32 4.326647679895 1.254015668793 -0.309805562512 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 H15 Shell 15 S 6 bf 33 - 33 5.754019163539 2.383992599578 0.617129357499 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 H16 Shell 16 S 6 bf 34 - 34 2.887347857964 2.375977399654 -1.235864066460 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9675317193 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.713763398583E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0034 ********************************************************************** 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) Virtual (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 -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62068 -0.58440 -0.55037 -0.52669 Alpha occ. eigenvalues -- -0.52077 -0.45568 -0.43938 -0.43829 -0.43669 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 1 1 C 1S 0.36983 -0.03642 0.47504 0.36557 0.00427 2 1PX -0.05579 0.01898 -0.05660 0.07521 -0.02531 3 1PY 0.11118 -0.01427 0.01988 -0.09090 0.00629 4 1PZ -0.08991 0.01436 -0.08951 0.11709 -0.01587 5 2 C 1S 0.36988 -0.03689 -0.47500 0.36557 -0.00392 6 1PX -0.05524 0.01882 0.05578 0.07469 0.02505 7 1PY -0.11123 0.01433 0.01989 0.09098 0.00657 8 1PZ -0.09022 0.01438 0.08997 0.11741 0.01591 9 3 C 1S 0.49954 -0.07305 -0.32673 -0.29071 -0.03029 10 1PX 0.05169 0.00183 -0.05778 0.13102 0.00629 11 1PY -0.05613 0.01104 -0.22292 0.22197 -0.01817 12 1PZ 0.08095 -0.00763 -0.09076 0.20611 -0.00059 13 4 C 1S 0.49949 -0.07291 0.32687 -0.29066 0.03006 14 1PX 0.05277 0.00171 0.05806 0.13132 -0.00624 15 1PY 0.05621 -0.01117 -0.22283 -0.22188 -0.01861 16 1PZ 0.08022 -0.00745 0.09071 0.20605 0.00088 17 5 H 1S 0.12370 -0.01010 0.21238 0.21836 -0.00251 18 6 H 1S 0.12373 -0.01024 -0.21239 0.21837 0.00292 19 7 H 1S 0.17749 -0.02868 -0.14402 -0.20640 -0.01946 20 8 H 1S 0.17746 -0.02868 0.14407 -0.20637 0.01937 21 9 H 1S 0.15106 -0.00508 0.16746 0.23255 -0.01445 22 10 H 1S 0.15104 -0.00557 -0.16745 0.23258 0.01426 23 11 C 1S 0.07335 0.59536 0.01414 -0.02040 -0.44375 24 1PX -0.00913 0.00140 -0.00507 -0.01377 -0.00123 25 1PY 0.01895 0.18298 -0.01094 -0.01325 0.32417 26 1PZ -0.00096 0.00118 -0.00101 -0.00039 -0.00059 27 12 H 1S 0.04036 0.22585 0.01948 0.00598 -0.30989 28 13 H 1S 0.02617 0.22913 0.00762 -0.01061 -0.31487 29 14 C 1S 0.07334 0.59534 -0.01461 -0.02078 0.44377 30 1PX -0.00911 0.00159 0.00503 -0.01373 0.00093 31 1PY -0.01896 -0.18299 -0.01081 0.01296 0.32415 32 1PZ -0.00103 0.00062 0.00104 -0.00037 0.00161 33 15 H 1S 0.02616 0.22912 -0.00780 -0.01086 0.31489 34 16 H 1S 0.04039 0.22582 -0.01970 0.00568 0.30987 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62068 -0.58440 -0.55037 -0.52669 1 1 C 1S -0.23733 -0.05450 0.01223 0.01606 -0.01052 2 1PX -0.17676 0.07694 -0.04027 0.24007 0.00445 3 1PY 0.13598 0.36326 0.02450 -0.11674 0.01742 4 1PZ -0.27575 0.11424 -0.00353 0.37377 -0.05032 5 2 C 1S 0.23731 -0.05449 0.01183 0.01602 -0.01120 6 1PX 0.17350 0.07435 -0.04048 0.23545 0.00475 7 1PY 0.13610 -0.36322 -0.02598 0.11687 -0.00691 8 1PZ 0.27780 0.11613 -0.00417 0.37666 -0.05087 9 3 C 1S -0.30566 0.01049 0.00499 -0.01038 -0.00088 10 1PX 0.07281 0.16397 -0.00037 -0.16613 0.03657 11 1PY -0.16472 -0.30630 0.00637 -0.29723 0.02596 12 1PZ 0.11912 0.25832 0.05748 -0.25981 -0.00005 13 4 C 1S 0.30569 0.01049 0.00426 -0.01044 0.00042 14 1PX -0.07641 0.16717 -0.00002 -0.16604 0.03947 15 1PY -0.16469 0.30643 -0.00588 0.29711 -0.02598 16 1PZ -0.11676 0.25608 0.05724 -0.25996 0.00478 17 5 H 1S -0.19626 -0.26261 -0.01103 0.08468 -0.01627 18 6 H 1S 0.19622 -0.26262 -0.01240 0.08460 -0.00885 19 7 H 1S -0.26381 -0.26118 -0.02692 0.11404 -0.00593 20 8 H 1S 0.26381 -0.26117 -0.02710 0.11397 -0.00922 21 9 H 1S -0.26023 0.14079 -0.00858 0.27943 -0.02589 22 10 H 1S 0.26028 0.14081 -0.00837 0.27947 -0.02918 23 11 C 1S 0.02881 -0.00450 -0.00076 -0.00669 -0.00168 24 1PX 0.00726 -0.03017 0.46692 0.02580 -0.00590 25 1PY -0.02032 -0.00073 -0.00598 -0.05553 -0.61010 26 1PZ 0.00096 -0.00980 0.30204 0.03635 -0.00550 27 12 H 1S 0.01225 0.01482 -0.30130 -0.00128 0.24878 28 13 H 1S 0.02404 -0.01785 0.30531 0.04263 0.24457 29 14 C 1S -0.02843 -0.00415 -0.00075 -0.00637 -0.00168 30 1PX -0.00632 -0.02999 0.46692 0.02615 -0.00651 31 1PY -0.02070 0.00098 0.00552 0.05567 0.61010 32 1PZ -0.00080 -0.00972 0.30204 0.03666 -0.00361 33 15 H 1S -0.02354 -0.01748 0.30533 0.04312 0.24458 34 16 H 1S -0.01282 0.01484 -0.30131 -0.00145 0.24880 11 12 13 14 15 O O O O O Eigenvalues -- -0.52077 -0.45568 -0.43938 -0.43829 -0.43669 1 1 C 1S 0.04207 -0.03544 -0.00212 -0.00784 -0.00102 2 1PX 0.02242 0.21055 -0.08876 0.02016 0.36325 3 1PY 0.49504 0.11197 -0.32611 -0.01946 -0.02330 4 1PZ 0.02618 0.33118 -0.08613 -0.05825 -0.23591 5 2 C 1S -0.04180 0.03543 -0.00273 0.00774 0.00199 6 1PX -0.01616 -0.21727 -0.08370 -0.02965 0.35938 7 1PY 0.49527 0.11199 0.32678 -0.00138 0.01866 8 1PZ -0.02948 -0.32711 -0.09105 0.05510 -0.24126 9 3 C 1S -0.04867 -0.08270 0.05104 0.00859 0.00229 10 1PX -0.15199 0.17848 0.05357 -0.04052 0.47585 11 1PY 0.01358 0.00506 -0.42018 -0.01094 -0.02707 12 1PZ -0.24695 0.30687 0.14310 0.00405 -0.27978 13 4 C 1S 0.04870 0.08272 0.05121 -0.00578 0.00492 14 1PX 0.15971 -0.19839 0.05536 0.03895 0.46509 15 1PY 0.01434 0.00516 0.42046 0.01134 0.02297 16 1PZ 0.24161 -0.29414 0.14193 0.00643 -0.29791 17 5 H 1S -0.33652 -0.11966 0.27361 0.01427 0.01611 18 6 H 1S 0.33679 0.11985 0.27384 0.00060 0.01687 19 7 H 1S 0.16876 -0.31505 -0.23526 0.01495 -0.02093 20 8 H 1S -0.16870 0.31491 -0.23502 -0.02785 -0.00799 21 9 H 1S 0.15342 0.28747 -0.20797 -0.03434 -0.00847 22 10 H 1S -0.15285 -0.28763 -0.20895 0.02270 -0.01548 23 11 C 1S -0.00153 -0.00406 0.00352 0.00248 -0.01225 24 1PX -0.00337 -0.03502 0.02574 -0.42001 0.00667 25 1PY 0.00796 0.00242 -0.00464 -0.00189 0.03779 26 1PZ 0.00024 -0.01821 -0.02781 -0.27429 0.05619 27 12 H 1S -0.00200 0.02536 -0.00313 0.34874 -0.02649 28 13 H 1S -0.00568 -0.02946 0.00860 -0.34655 -0.00084 29 14 C 1S 0.00120 0.00425 0.00350 -0.00213 -0.01227 30 1PX 0.00488 0.03404 0.00250 0.42090 0.01208 31 1PY -0.00549 0.00341 0.00475 -0.00160 -0.03798 32 1PZ 0.00148 0.01799 -0.04275 0.27130 0.05948 33 15 H 1S 0.00125 0.02943 -0.01060 0.34648 0.00356 34 16 H 1S -0.00450 -0.02468 0.01605 -0.34803 -0.03084 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S -0.00812 -0.00105 0.00077 0.00470 0.00010 2 1PX -0.03155 -0.47265 0.46653 -0.00965 0.35688 3 1PY -0.01792 0.00313 -0.00311 0.00211 -0.00300 4 1PZ -0.00568 0.30504 -0.30230 0.01316 -0.23007 5 2 C 1S -0.00805 0.00029 0.00003 -0.00452 -0.00133 6 1PX -0.03045 0.47682 0.47090 0.00986 -0.35884 7 1PY 0.01769 0.00020 -0.00014 0.00185 0.00087 8 1PZ -0.00519 -0.29853 -0.29554 -0.01290 0.22689 9 3 C 1S 0.00271 0.00016 -0.00017 -0.00020 0.00138 10 1PX -0.02916 0.35821 -0.36994 -0.02515 0.47823 11 1PY -0.01204 -0.00096 0.00067 0.00084 -0.00184 12 1PZ 0.02760 -0.22617 0.23210 0.01601 -0.29964 13 4 C 1S 0.00254 0.00003 -0.00049 0.00015 -0.00110 14 1PX -0.02854 -0.35637 -0.36702 0.02495 -0.47424 15 1PY 0.01225 0.00168 0.00246 0.00065 0.00177 16 1PZ 0.02873 0.22905 0.23653 -0.01635 0.30601 17 5 H 1S 0.01252 0.00039 -0.00102 -0.00066 -0.00100 18 6 H 1S 0.01221 0.00000 -0.00082 0.00062 0.00135 19 7 H 1S -0.00989 0.00066 0.00090 -0.00107 0.00039 20 8 H 1S -0.01070 0.00124 -0.00076 0.00102 0.00193 21 9 H 1S -0.01836 -0.00063 0.00041 -0.00101 0.00038 22 10 H 1S -0.01764 0.00081 0.00036 0.00091 -0.00052 23 11 C 1S 0.00089 0.01340 -0.00671 0.00030 -0.00607 24 1PX -0.38527 -0.03700 0.01159 0.38341 0.02363 25 1PY -0.00266 -0.00922 0.00705 0.00070 0.00410 26 1PZ 0.58977 -0.03107 0.00020 -0.59312 -0.02401 27 12 H 1S 0.00213 0.02820 0.00305 -0.00095 0.00294 28 13 H 1S -0.00101 -0.02568 -0.00072 0.00059 0.00279 29 14 C 1S 0.00083 -0.01349 -0.00671 -0.00034 0.00597 30 1PX -0.38503 0.03736 0.01155 -0.38339 -0.02352 31 1PY 0.00041 -0.00941 -0.00703 -0.00156 0.00393 32 1PZ 0.58991 0.03083 0.00021 0.59318 0.02408 33 15 H 1S -0.00084 0.02569 -0.00073 -0.00059 -0.00278 34 16 H 1S 0.00198 -0.02828 0.00304 0.00100 -0.00285 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S -0.01078 -0.09656 0.00395 -0.13888 0.03053 2 1PX 0.00393 0.17279 0.01260 -0.02539 -0.06859 3 1PY 0.14214 -0.02414 -0.01072 -0.17481 0.03497 4 1PZ 0.00270 0.26800 0.00060 -0.03784 -0.09274 5 2 C 1S 0.01078 -0.09655 0.00388 0.13948 -0.03101 6 1PX -0.00301 0.17070 0.01268 0.02335 0.06770 7 1PY 0.14223 0.02425 0.01086 -0.17644 0.03688 8 1PZ -0.00341 0.26959 0.00076 0.03866 0.09384 9 3 C 1S -0.27559 -0.02259 0.00710 -0.37292 0.06031 10 1PX -0.01102 0.21438 0.00349 0.10704 0.04942 11 1PY 0.58446 0.01536 0.00375 -0.02154 0.03688 12 1PZ -0.02216 0.34374 0.00459 0.16821 0.07963 13 4 C 1S 0.27563 -0.02250 0.00684 0.37192 -0.05918 14 1PX 0.01448 0.22040 0.00344 -0.10907 -0.04950 15 1PY 0.58447 -0.01505 -0.00370 -0.02098 0.03611 16 1PZ 0.01963 0.33966 0.00460 -0.16786 -0.07882 17 5 H 1S 0.22328 0.08129 -0.00865 -0.06280 -0.00123 18 6 H 1S -0.22335 0.08134 -0.00871 0.06392 -0.00016 19 7 H 1S -0.05692 0.40074 0.00003 0.45739 0.02004 20 8 H 1S 0.05688 0.40053 0.00018 -0.45716 -0.02051 21 9 H 1S -0.09145 -0.23741 -0.00123 0.23421 0.06974 22 10 H 1S 0.09149 -0.23762 -0.00123 -0.23481 -0.06904 23 11 C 1S -0.00068 0.00050 -0.01226 -0.00178 0.05294 24 1PX 0.00009 0.00186 -0.36212 0.00035 -0.00644 25 1PY 0.00063 0.00002 0.01178 -0.01904 0.57274 26 1PZ 0.00128 0.00350 -0.23390 -0.00297 -0.00426 27 12 H 1S 0.00134 0.00357 -0.38524 -0.01021 0.25456 28 13 H 1S 0.00047 -0.00297 0.40623 -0.00827 0.26435 29 14 C 1S 0.00071 0.00043 -0.01227 0.00158 -0.05297 30 1PX -0.00011 0.00197 -0.36213 -0.00043 0.00594 31 1PY 0.00065 -0.00013 -0.01140 -0.01918 0.57272 32 1PZ -0.00124 0.00340 -0.23388 0.00273 0.00607 33 15 H 1S -0.00049 -0.00292 0.40620 0.00862 -0.26440 34 16 H 1S -0.00133 0.00363 -0.38522 0.01013 -0.25447 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23257 0.23402 1 1 C 1S 0.15687 0.10679 0.43830 0.19655 0.10667 2 1PX -0.22521 -0.04937 0.07811 -0.03952 -0.17626 3 1PY 0.14361 0.45033 -0.05109 -0.37539 -0.14267 4 1PZ -0.35190 -0.08255 0.12111 -0.05648 -0.26940 5 2 C 1S -0.15761 0.10491 0.43951 -0.19571 0.10456 6 1PX 0.22161 -0.04928 0.07664 0.03872 -0.17168 7 1PY 0.14702 -0.44877 0.05269 -0.37612 0.13925 8 1PZ 0.35504 -0.07821 0.12182 0.06148 -0.27144 9 3 C 1S 0.26360 -0.25688 -0.05479 -0.04373 -0.29547 10 1PX 0.17286 -0.08293 -0.07016 -0.06804 0.05444 11 1PY 0.14946 -0.15932 -0.06742 0.23978 -0.23683 12 1PZ 0.27465 -0.13209 -0.11265 -0.10841 0.08692 13 4 C 1S -0.26150 -0.26039 -0.05508 0.04637 -0.29528 14 1PX -0.17385 -0.08523 -0.07193 0.06975 0.05744 15 1PY 0.14798 0.16082 0.06633 0.23783 0.23914 16 1PZ -0.27307 -0.13296 -0.11171 0.10549 0.08583 17 5 H 1S -0.01158 0.34632 -0.33274 -0.46241 -0.21820 18 6 H 1S 0.00907 0.34643 -0.33488 0.46271 -0.21389 19 7 H 1S 0.01645 0.10619 -0.03566 -0.15234 0.33690 20 8 H 1S -0.01766 0.10783 -0.03594 0.14900 0.33820 21 9 H 1S 0.22196 -0.16948 -0.37965 0.04737 0.22341 22 10 H 1S -0.22080 -0.17061 -0.37979 -0.05089 0.22306 23 11 C 1S -0.01786 -0.00375 0.02466 0.02385 -0.01411 24 1PX 0.00445 -0.00826 -0.00049 -0.00571 0.00107 25 1PY -0.15506 0.00408 -0.01870 0.01375 0.01067 26 1PZ 0.00017 -0.00411 0.00485 -0.00302 -0.00148 27 12 H 1S -0.06642 -0.00472 -0.01666 -0.01319 0.01181 28 13 H 1S -0.07054 0.01323 -0.02536 -0.00514 0.01354 29 14 C 1S 0.01776 -0.00399 0.02479 -0.02367 -0.01402 30 1PX -0.00407 -0.00816 -0.00050 0.00565 0.00111 31 1PY -0.15511 -0.00270 0.01866 0.01388 -0.01069 32 1PZ -0.00062 -0.00415 0.00471 0.00306 -0.00141 33 15 H 1S 0.07043 0.01262 -0.02539 0.00499 0.01345 34 16 H 1S 0.06663 -0.00526 -0.01688 0.01301 0.01184 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S -0.00456 -0.04222 0.01936 -0.35999 2 1PX -0.00924 -0.01919 0.00198 -0.09110 3 1PY -0.01780 -0.01883 -0.00216 -0.08866 4 1PZ -0.00063 -0.01093 0.02306 -0.14284 5 2 C 1S 0.00448 0.04466 0.01688 0.35940 6 1PX 0.00921 0.01903 -0.00011 0.08875 7 1PY -0.01798 -0.01848 0.00401 -0.08851 8 1PZ 0.00090 0.01437 0.02263 0.14378 9 3 C 1S -0.00183 0.00133 0.00820 0.01963 10 1PX -0.00793 -0.02089 -0.00688 -0.15678 11 1PY 0.00847 0.00447 0.00570 0.00362 12 1PZ -0.01146 -0.03266 -0.00756 -0.24851 13 4 C 1S 0.00195 -0.00018 0.00808 -0.01977 14 1PX 0.00808 0.02020 -0.00815 0.15920 15 1PY 0.00836 0.00362 -0.00630 0.00386 16 1PZ 0.01130 0.03128 -0.00937 0.24734 17 5 H 1S -0.01582 0.00548 -0.01710 0.14292 18 6 H 1S 0.01606 -0.00776 -0.01774 -0.14259 19 7 H 1S -0.01106 -0.02769 -0.01513 -0.21082 20 8 H 1S 0.01095 0.02552 -0.01656 0.21117 21 9 H 1S 0.01033 0.04797 -0.03327 0.41857 22 10 H 1S -0.01048 -0.05237 -0.03015 -0.41768 23 11 C 1S -0.53877 -0.11137 -0.36518 0.02447 24 1PX -0.06872 0.40725 -0.01810 -0.04431 25 1PY -0.20254 -0.00354 0.29841 0.00293 26 1PZ -0.04485 0.26188 -0.01075 -0.03393 27 12 H 1S 0.21924 0.42533 0.35105 -0.05934 28 13 H 1S 0.33562 -0.27470 0.37468 0.02355 29 14 C 1S 0.53886 0.05897 -0.37730 -0.02084 30 1PX 0.06890 -0.40571 0.04007 0.04435 31 1PY -0.20254 -0.04502 -0.29501 0.00582 32 1PZ 0.04424 -0.26092 0.02550 0.03375 33 15 H 1S -0.33570 0.32459 0.33206 -0.02709 34 16 H 1S -0.21935 -0.37181 0.40781 0.05549 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12080 2 1PX 0.02829 1.03774 3 1PY -0.03617 0.02847 1.10290 4 1PZ 0.04423 0.02768 0.04500 1.06302 5 2 C 1S -0.01945 -0.00384 -0.01246 -0.00694 1.12078 6 1PX -0.00478 -0.18929 -0.00104 0.10909 0.02804 7 1PY 0.01246 0.00173 0.00438 0.00324 0.03621 8 1PZ -0.00635 0.10424 -0.00368 -0.08961 0.04433 9 3 C 1S -0.00331 -0.00383 -0.02077 -0.00542 0.32463 10 1PX -0.00577 0.00644 0.00162 0.00114 0.22628 11 1PY 0.01264 -0.00678 0.03180 -0.01108 0.27855 12 1PZ -0.00935 0.00197 0.00205 0.00739 0.35878 13 4 C 1S 0.32463 -0.22148 0.30603 -0.34666 -0.00330 14 1PX 0.22883 0.57297 0.18405 -0.61029 -0.00587 15 1PY -0.27835 0.17733 -0.10949 0.28415 -0.01265 16 1PZ 0.35730 -0.60999 0.29698 0.01762 -0.00928 17 5 H 1S 0.55677 -0.03781 -0.80873 -0.04926 0.00669 18 6 H 1S 0.00669 0.00277 0.00204 0.00420 0.55677 19 7 H 1S 0.03978 -0.02264 0.03291 -0.03349 -0.00896 20 8 H 1S -0.00895 0.01349 -0.00386 0.02182 0.03978 21 9 H 1S 0.55286 0.40706 0.31719 0.62695 0.00206 22 10 H 1S 0.00206 -0.00046 0.01239 0.00004 0.55287 23 11 C 1S -0.00768 -0.00576 -0.00016 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15 11 1PY 0.98068 12 1PZ -0.02861 1.02979 13 4 C 1S -0.47548 0.02565 1.10525 14 1PX -0.01858 -0.07854 -0.03363 0.99984 15 1PY -0.67124 0.02587 -0.01509 0.01833 0.98069 16 1PZ -0.02189 0.13321 -0.05273 0.03134 0.02847 17 5 H 1S -0.07933 0.00662 -0.01507 -0.00676 -0.00177 18 6 H 1S 0.00176 -0.00873 0.05296 0.00447 0.07934 19 7 H 1S 0.33133 -0.62293 -0.02343 -0.00274 -0.02480 20 8 H 1S 0.02480 -0.00407 0.56175 -0.40002 -0.33167 21 9 H 1S 0.02746 -0.00055 0.00440 -0.00850 0.01015 22 10 H 1S -0.01016 -0.01395 -0.02034 -0.00046 -0.02746 23 11 C 1S 0.00033 0.00040 -0.00206 -0.01151 0.00052 24 1PX -0.00026 -0.00398 0.00201 0.01211 -0.00097 25 1PY -0.00026 -0.00148 0.00153 0.00977 -0.00030 26 1PZ 0.00008 0.00455 0.00148 0.00735 -0.00033 27 12 H 1S -0.00106 -0.00039 0.00288 0.00716 -0.00100 28 13 H 1S -0.00026 0.00119 0.00064 0.00248 -0.00021 29 14 C 1S -0.00047 0.00667 -0.00059 -0.00090 -0.00033 30 1PX 0.00092 -0.00729 0.00059 0.00544 0.00022 31 1PY -0.00025 0.00555 -0.00045 -0.00271 -0.00024 32 1PZ 0.00027 -0.00445 0.00017 -0.00628 -0.00004 33 15 H 1S 0.00020 -0.00110 -0.00005 -0.00182 0.00027 34 16 H 1S 0.00101 -0.00164 0.00086 0.00180 0.00104 16 17 18 19 20 16 1PZ 1.02877 17 5 H 1S -0.00867 0.85257 18 6 H 1S 0.00628 0.00712 0.85258 19 7 H 1S -0.00442 -0.01331 -0.02247 0.86293 20 8 H 1S -0.61692 -0.02247 -0.01331 -0.01268 0.86293 21 9 H 1S -0.01389 -0.00078 -0.00271 0.00670 0.08889 22 10 H 1S -0.00050 -0.00271 -0.00078 0.08889 0.00670 23 11 C 1S 0.00679 -0.00092 0.00058 0.00015 -0.00033 24 1PX -0.00744 0.00010 -0.00082 0.00018 -0.00045 25 1PY -0.00564 0.00048 0.00027 -0.00002 0.00023 26 1PZ -0.00455 0.00128 0.00080 -0.00085 0.00028 27 12 H 1S -0.00162 0.00635 0.00036 0.00047 0.00183 28 13 H 1S -0.00113 0.00012 -0.00045 -0.00013 -0.00022 29 14 C 1S 0.00042 0.00059 -0.00098 -0.00033 0.00012 30 1PX -0.00407 -0.00085 0.00013 -0.00047 0.00025 31 1PY 0.00150 -0.00027 -0.00051 -0.00023 0.00000 32 1PZ 0.00463 0.00084 0.00134 0.00031 -0.00087 33 15 H 1S 0.00120 -0.00045 0.00013 -0.00021 -0.00012 34 16 H 1S -0.00039 0.00036 0.00646 0.00190 0.00047 21 22 23 24 25 21 9 H 1S 0.84511 22 10 H 1S 0.03338 0.84519 23 11 C 1S 0.00000 0.00056 1.11724 24 1PX -0.00535 -0.00061 -0.00195 1.09627 25 1PY 0.00107 0.00126 -0.06644 0.00271 1.03318 26 1PZ 0.00879 0.00014 -0.00157 0.06351 0.00197 27 12 H 1S 0.00918 0.00141 0.55330 -0.58374 -0.42139 28 13 H 1S 0.00230 0.00019 0.55438 0.58332 -0.42553 29 14 C 1S 0.00060 -0.00006 0.32464 0.00065 0.51249 30 1PX -0.00070 -0.00512 0.00115 0.37789 0.00174 31 1PY -0.00130 -0.00108 -0.51250 0.00052 -0.61030 32 1PZ 0.00022 0.00848 -0.00038 -0.40283 -0.00174 33 15 H 1S 0.00020 0.00223 -0.00364 -0.00993 -0.01768 34 16 H 1S 0.00147 0.00889 -0.00362 0.00880 -0.01481 26 27 28 29 30 26 1PZ 1.04195 27 12 H 1S -0.37860 0.85181 28 13 H 1S 0.37712 -0.00606 0.85995 29 14 C 1S 0.00117 -0.00362 -0.00363 1.11725 30 1PX -0.40277 0.00881 -0.00994 -0.00201 1.09623 31 1PY -0.00287 0.01480 0.01769 0.06645 -0.00284 32 1PZ 0.73884 0.00653 -0.00738 -0.00139 0.06354 33 15 H 1S -0.00742 0.09098 -0.02597 0.55438 0.58289 34 16 H 1S 0.00651 -0.02603 0.09098 0.55330 -0.58422 31 32 33 34 31 1PY 1.03317 32 1PZ -0.00193 1.04186 33 15 H 1S 0.42495 0.37844 0.85996 34 16 H 1S 0.42196 -0.37723 -0.00607 0.85182 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12080 2 1PX 0.00000 1.03774 3 1PY 0.00000 0.00000 1.10290 4 1PZ 0.00000 0.00000 0.00000 1.06302 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12078 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03648 7 1PY 0.00000 1.10283 8 1PZ 0.00000 0.00000 1.06433 9 3 C 1S 0.00000 0.00000 0.00000 1.10525 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99882 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98068 12 1PZ 0.00000 1.02979 13 4 C 1S 0.00000 0.00000 1.10525 14 1PX 0.00000 0.00000 0.00000 0.99984 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98069 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02877 17 5 H 1S 0.00000 0.85257 18 6 H 1S 0.00000 0.00000 0.85258 19 7 H 1S 0.00000 0.00000 0.00000 0.86293 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86293 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84511 22 10 H 1S 0.00000 0.84519 23 11 C 1S 0.00000 0.00000 1.11724 24 1PX 0.00000 0.00000 0.00000 1.09627 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03318 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.04195 27 12 H 1S 0.00000 0.85181 28 13 H 1S 0.00000 0.00000 0.85995 29 14 C 1S 0.00000 0.00000 0.00000 1.11725 30 1PX 0.00000 0.00000 0.00000 0.00000 1.09623 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03317 32 1PZ 0.00000 1.04186 33 15 H 1S 0.00000 0.00000 0.85996 34 16 H 1S 0.00000 0.00000 0.00000 0.85182 Gross orbital populations: 1 1 1 C 1S 1.12080 2 1PX 1.03774 3 1PY 1.10290 4 1PZ 1.06302 5 2 C 1S 1.12078 6 1PX 1.03648 7 1PY 1.10283 8 1PZ 1.06433 9 3 C 1S 1.10525 10 1PX 0.99882 11 1PY 0.98068 12 1PZ 1.02979 13 4 C 1S 1.10525 14 1PX 0.99984 15 1PY 0.98069 16 1PZ 1.02877 17 5 H 1S 0.85257 18 6 H 1S 0.85258 19 7 H 1S 0.86293 20 8 H 1S 0.86293 21 9 H 1S 0.84511 22 10 H 1S 0.84519 23 11 C 1S 1.11724 24 1PX 1.09627 25 1PY 1.03318 26 1PZ 1.04195 27 12 H 1S 0.85181 28 13 H 1S 0.85995 29 14 C 1S 1.11725 30 1PX 1.09623 31 1PY 1.03317 32 1PZ 1.04186 33 15 H 1S 0.85996 34 16 H 1S 0.85182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324472 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.324422 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114542 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114551 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852574 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852579 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862933 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862931 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845114 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845190 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288644 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851808 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859947 0.000000 0.000000 0.000000 14 C 0.000000 4.288515 0.000000 0.000000 15 H 0.000000 0.000000 0.859958 0.000000 16 H 0.000000 0.000000 0.000000 0.851820 Mulliken charges: 1 1 C -0.324472 2 C -0.324422 3 C -0.114542 4 C -0.114551 5 H 0.147426 6 H 0.147421 7 H 0.137067 8 H 0.137069 9 H 0.154886 10 H 0.154810 11 C -0.288644 12 H 0.148192 13 H 0.140053 14 C -0.288515 15 H 0.140042 16 H 0.148180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022160 2 C -0.022190 3 C 0.022525 4 C 0.022518 11 C -0.000400 14 C -0.000292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0818 Y= 0.0002 Z= -0.0481 Tot= 0.0949 N-N= 1.329675317193D+02 E-N=-2.239831571256D+02 KE=-2.079570207120D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981818 -0.986468 3 O -0.940470 -0.934247 4 O -0.809424 -0.811145 5 O -0.752261 -0.773717 6 O -0.676067 -0.681790 7 O -0.620684 -0.599654 8 O -0.584405 -0.577317 9 O -0.550375 -0.498391 10 O -0.526688 -0.485389 11 O -0.520765 -0.505438 12 O -0.455676 -0.459180 13 O -0.439380 -0.442331 14 O -0.438291 -0.466721 15 O -0.436692 -0.417866 16 O -0.387496 -0.375512 17 O -0.350914 -0.350707 18 V 0.011039 -0.262944 19 V 0.046791 -0.239685 20 V 0.073960 -0.220880 21 V 0.161494 -0.180548 22 V 0.190061 -0.207061 23 V 0.205626 -0.232557 24 V 0.213644 -0.242722 25 V 0.215346 -0.156366 26 V 0.215857 -0.145938 27 V 0.216131 -0.181607 28 V 0.230467 -0.239183 29 V 0.232566 -0.194290 30 V 0.234020 -0.193594 31 V 0.236314 -0.217052 32 V 0.243669 -0.191341 33 V 0.243686 -0.218394 34 V 0.245512 -0.208693 Total kinetic energy from orbitals=-2.079570207120D+01 1|1| IMPERIAL COLLEGE-CHWS-282|SP|RPM6|ZDO|C6H10|LO915|22-Mar-2018|0|| # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||sing le pont energy reactants||0,1|C,0,-0.854967,-1.503378,0.627891|C,0,-0. 851014,1.507233,0.629099|C,0,-1.535957,0.737327,-0.220237|C,0,-1.54301 1,-0.730987,-0.216664|H,0,-0.888693,-2.58269,0.60083|H,0,-0.874321,2.5 86676,0.596719|H,0,-2.158976,1.18916,-0.998484|H,0,-2.179488,-1.180521 ,-0.985294|H,0,-0.209573,-1.117011,1.404917|H,0,-0.219037,1.118551,1.4 15903|C,0,2.282384,-0.668555,-0.425265|H,0,1.468548,-1.25979,-0.826334 |H,0,3.088338,-1.268994,-0.027025|C,0,2.284757,0.658806,-0.423061|H,0, 3.09285,1.255034,-0.022834|H,0,1.472962,1.254263,-0.822022||Version=EM 64W-G09RevD.01|State=1-A|HF=0.0713763|RMSD=3.591e-009|Dipole=-0.034146 4,0.0001612,-0.0151065|PG=C01 [X(C6H10)]||@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 12:09:09 2018.