Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3952. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_1\E1_TSenergy_vhp115.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 -0.50228 0.50228 0. H 0.08265 1.02094 -0.7591 C -1.38443 1.20489 0.79486 H -1.50036 2.27511 0.68628 H -1.69905 0.83405 1.76542 C -1.37778 -1.61574 0.79461 H -1.48926 -2.68634 0.68546 H -1.69429 -1.24661 1.76516 C -0.49908 -0.90889 -0.00019 H 0.08812 -1.42465 -0.75952 C -3.2162 -0.89976 0.03116 H -3.74217 -1.45681 0.79633 H -3.05162 -1.45196 -0.88621 C -3.21878 0.48192 0.03096 H -3.05645 1.03433 -0.88672 H -3.74758 1.03712 0.79558 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502283 0.502283 0.000000 2 1 0 0.082648 1.020943 -0.759095 3 6 0 -1.384429 1.204887 0.794857 4 1 0 -1.500359 2.275105 0.686277 5 1 0 -1.699052 0.834051 1.765416 6 6 0 -1.377775 -1.615736 0.794609 7 1 0 -1.489259 -2.686341 0.685458 8 1 0 -1.694289 -1.246610 1.765161 9 6 0 -0.499080 -0.908889 -0.000185 10 1 0 0.088120 -1.424654 -0.759518 11 6 0 -3.216198 -0.899765 0.031160 12 1 0 -3.742170 -1.456810 0.796328 13 1 0 -3.051621 -1.451963 -0.886207 14 6 0 -3.218783 0.481919 0.030963 15 1 0 -3.056447 1.034332 -0.886722 16 1 0 -3.747583 1.037117 0.795579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.379722 2.144975 0.000000 4 H 2.147098 2.483533 1.081941 0.000000 5 H 2.158476 3.095568 1.085584 1.811258 0.000000 6 C 2.425674 3.391004 2.820631 3.894279 2.654645 7 H 3.407535 4.278035 3.894177 4.961458 3.688290 8 H 2.755957 3.830296 2.654683 3.688370 2.080666 9 C 1.411176 2.153742 2.425692 3.407581 2.755924 10 H 2.153725 2.445603 3.391013 4.278061 3.830277 11 C 3.054839 3.898206 2.892779 3.667844 2.883660 12 H 3.868986 4.815375 3.555781 4.354884 3.218929 13 H 3.332201 3.994379 3.558702 4.332454 3.753186 14 C 2.716753 3.437177 2.114491 2.568644 2.332789 15 H 2.755559 3.141717 2.377486 2.536780 2.986046 16 H 3.383928 4.133756 2.369102 2.567991 2.275588 6 7 8 9 10 6 C 0.000000 7 H 1.081914 0.000000 8 H 1.085544 1.811249 0.000000 9 C 1.379650 2.147067 2.158478 0.000000 10 H 2.144918 2.483533 3.095591 1.089681 0.000000 11 C 2.115483 2.569490 2.333081 2.717314 3.437906 12 H 2.369731 2.568978 2.275223 3.384122 4.134345 13 H 2.377756 2.536690 2.985678 2.755981 3.142415 14 C 2.893548 3.668445 2.884326 3.054849 3.898139 15 H 3.559168 4.332578 3.753752 3.331994 3.993882 16 H 3.557193 4.356179 3.220484 3.869490 4.815731 11 12 13 14 15 11 C 0.000000 12 H 1.082787 0.000000 13 H 1.083315 1.818737 0.000000 14 C 1.381686 2.149043 2.146868 0.000000 15 H 2.146802 3.083612 2.486300 1.083355 0.000000 16 H 2.149004 2.493933 3.083551 1.082826 1.818740 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 1.258615 0.708296 -0.285024 2 1 0 1.843547 1.226955 -1.044119 3 6 0 0.376470 1.410901 0.509833 4 1 0 0.260541 2.481119 0.401253 5 1 0 0.061847 1.040065 1.480392 6 6 0 0.383122 -1.409722 0.509585 7 1 0 0.271637 -2.480327 0.400434 8 1 0 0.066608 -1.040596 1.480137 9 6 0 1.261817 -0.702876 -0.285209 10 1 0 1.849017 -1.218642 -1.044542 11 6 0 -1.455301 -0.693750 -0.253864 12 1 0 -1.981273 -1.250795 0.511304 13 1 0 -1.290724 -1.245948 -1.171231 14 6 0 -1.457885 0.687934 -0.254061 15 1 0 -1.295548 1.240347 -1.171746 16 1 0 -1.986684 1.243132 0.510555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989614 3.8658216 2.4554519 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.378438323919 1.338485252553 -0.538617178057 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 H2 Shell 2 S 6 bf 5 - 5 3.483798449761 2.318609786255 -1.973098836899 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 C3 Shell 3 SP 6 bf 6 - 9 0.711424962522 2.666215632671 0.963444866750 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 0.492350516604 4.688634718147 0.758258403242 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 0.116873136040 1.965437594799 2.797535572558 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 0.723995234570 -2.663989370801 0.962976214670 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 0.513319501160 -4.687139460558 0.756710717539 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 17 - 17 0.125870976317 -1.966441877272 2.797053692394 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 18 - 21 2.384489132693 -1.328243358346 -0.538966777391 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 22 - 22 3.494135592786 -2.302898782844 -1.973898191054 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.750119745212 -1.310997676992 -0.479733311756 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 -3.744063561952 -2.363659431197 0.966224653892 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 -2.439115063800 -2.354500899505 -2.213305705103 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 -2.755002744694 1.300006688832 -0.480105587804 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 -2.448231386524 2.343915742842 -2.214278914061 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 -3.754289143186 2.349179601821 0.964809249018 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 144.0447923518 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) = 0.112860170218 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 1.0054 ********************************************************************** 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 -- -1.05765 -0.95269 -0.92623 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58824 -0.53049 -0.51235 Alpha occ. eigenvalues -- -0.50176 -0.46228 -0.46104 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03068 0.09825 0.18493 0.19367 Alpha virt. eigenvalues -- 0.20972 0.21009 0.21630 0.21824 0.22491 Alpha virt. eigenvalues -- 0.22902 0.23497 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95269 -0.92623 -0.80596 -0.75184 1 1 C 1S 0.42082 -0.30363 0.28816 -0.26970 0.18310 2 1PX -0.08904 -0.01608 -0.08356 -0.15035 0.01572 3 1PY -0.06869 0.06957 0.20441 0.20357 0.12113 4 1PZ 0.05900 -0.01155 0.06473 0.17742 0.00880 5 2 H 1S 0.13875 -0.12345 0.13532 -0.18311 0.11901 6 3 C 1S 0.34944 -0.08881 0.47065 0.36863 0.04135 7 1PX 0.04170 -0.11787 0.05616 -0.05870 0.16481 8 1PY -0.09836 0.03954 0.01122 0.08482 -0.02275 9 1PZ -0.05787 0.03540 -0.05760 0.12106 -0.05061 10 4 H 1S 0.12148 -0.01606 0.22680 0.21651 -0.00737 11 5 H 1S 0.16155 -0.00757 0.17522 0.23627 -0.03388 12 6 C 1S 0.34931 -0.08988 -0.47052 0.36870 -0.04121 13 1PX 0.04128 -0.11771 -0.05595 -0.05830 -0.16464 14 1PY 0.09857 -0.04009 0.01098 -0.08510 -0.02343 15 1PZ -0.05785 0.03556 0.05757 0.12099 0.05081 16 7 H 1S 0.12142 -0.01656 -0.22677 0.21652 0.00740 17 8 H 1S 0.16150 -0.00796 -0.17524 0.23629 0.03411 18 9 C 1S 0.42079 -0.30423 -0.28762 -0.26960 -0.18316 19 1PX -0.08931 -0.01557 0.08267 -0.14942 -0.01635 20 1PY 0.06829 -0.06920 0.20494 -0.20436 0.12104 21 1PZ 0.05902 -0.01171 -0.06470 0.17740 -0.00860 22 10 H 1S 0.13873 -0.12373 -0.13508 -0.18307 -0.11911 23 11 C 1S 0.27694 0.50611 -0.11986 -0.12804 0.40902 24 1PX 0.04577 -0.04513 -0.03288 0.05750 -0.03635 25 1PY 0.06298 0.14405 0.08487 -0.08292 -0.27857 26 1PZ 0.01254 -0.00512 -0.01089 0.06216 -0.00311 27 12 H 1S 0.11317 0.21060 -0.07952 -0.01907 0.28974 28 13 H 1S 0.11887 0.19657 -0.08226 -0.05943 0.27200 29 14 C 1S 0.27704 0.50636 0.11869 -0.12783 -0.40902 30 1PX 0.04604 -0.04457 0.03272 0.05720 0.03754 31 1PY -0.06273 -0.14406 0.08537 0.08330 -0.27838 32 1PZ 0.01257 -0.00507 0.01095 0.06219 0.00327 33 15 H 1S 0.11892 0.19673 0.08178 -0.05934 -0.27198 34 16 H 1S 0.11321 0.21078 0.07904 -0.01894 -0.28972 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58824 -0.53049 -0.51235 1 1 C 1S 0.28061 0.00130 0.02512 -0.01993 -0.01964 2 1PX 0.07006 0.12954 0.20773 0.18709 0.13986 3 1PY 0.16685 0.29754 -0.03752 -0.28569 0.05549 4 1PZ -0.11744 -0.23160 -0.13240 -0.16012 -0.07048 5 2 H 1S 0.25965 0.24386 0.13837 0.04718 0.10196 6 3 C 1S -0.23978 0.06017 -0.00931 -0.00418 0.02887 7 1PX 0.15016 0.01472 -0.08335 -0.24099 -0.00973 8 1PY -0.11873 0.34633 0.09849 0.04767 0.04807 9 1PZ -0.25312 -0.15523 0.15875 0.30681 0.14814 10 4 H 1S -0.18736 0.26319 0.05767 0.03535 0.03324 11 5 H 1S -0.24398 -0.14799 0.10455 0.23684 0.10568 12 6 C 1S 0.23983 0.06003 -0.00914 -0.00422 0.02868 13 1PX -0.14967 0.01626 -0.08288 -0.24077 -0.00984 14 1PY -0.11964 -0.34614 -0.09893 -0.04872 -0.05009 15 1PZ 0.25295 -0.15549 0.15884 0.30687 0.14753 16 7 H 1S 0.18749 0.26309 0.05774 0.03524 0.03460 17 8 H 1S 0.24390 -0.14810 0.10470 0.23690 0.10485 18 9 C 1S -0.28061 0.00141 0.02497 -0.01982 -0.01990 19 1PX -0.07083 0.13090 0.20744 0.18582 0.14059 20 1PY 0.16637 -0.29695 0.03858 0.28653 -0.05485 21 1PZ 0.11740 -0.23177 -0.13228 -0.16012 -0.07125 22 10 H 1S -0.25956 0.24399 0.13818 0.04731 0.10239 23 11 C 1S -0.14376 0.01046 -0.00308 -0.02076 0.02202 24 1PX 0.03166 -0.00547 -0.19998 0.11017 0.11465 25 1PY 0.09373 -0.09576 -0.04494 -0.19063 0.56162 26 1PZ 0.04947 -0.13625 0.42628 -0.22207 -0.03008 27 12 H 1S -0.07772 -0.02112 0.28215 -0.07458 -0.25528 28 13 H 1S -0.12459 0.11918 -0.24213 0.19877 -0.17008 29 14 C 1S 0.14378 0.01024 -0.00303 -0.02073 0.02211 30 1PX -0.03199 -0.00580 -0.20026 0.10940 0.11684 31 1PY 0.09358 0.09557 0.04436 0.19099 -0.56117 32 1PZ -0.04992 -0.13621 0.42622 -0.22200 -0.02967 33 15 H 1S 0.12483 0.11900 -0.24209 0.19871 -0.17016 34 16 H 1S 0.07756 -0.02120 0.28219 -0.07450 -0.25515 11 12 13 14 15 O O O O O Eigenvalues -- -0.50176 -0.46228 -0.46104 -0.44021 -0.42924 1 1 C 1S -0.06368 0.02391 -0.06536 0.04694 -0.02031 2 1PX 0.14321 0.28721 -0.24771 0.04298 -0.14720 3 1PY 0.00465 0.18572 -0.02355 -0.38703 0.00538 4 1PZ -0.20138 0.27387 0.20989 0.19867 0.13727 5 2 H 1S 0.12723 0.05761 -0.27186 -0.22279 -0.16162 6 3 C 1S -0.05068 -0.00763 0.05258 0.00576 0.01049 7 1PX -0.08842 0.31182 0.11754 0.07376 0.10568 8 1PY 0.48458 -0.04596 0.01115 0.33016 0.05687 9 1PZ -0.11712 0.22989 -0.29205 -0.03766 -0.23667 10 4 H 1S 0.34736 -0.08567 0.05275 0.26979 0.06231 11 5 H 1S -0.18641 0.09373 -0.19938 -0.15879 -0.18433 12 6 C 1S 0.05078 -0.00638 -0.05274 0.00571 -0.01047 13 1PX 0.08658 0.31401 -0.11012 0.07468 -0.10611 14 1PY 0.48479 0.04664 0.01194 -0.32963 0.05695 15 1PZ 0.11800 0.22267 0.29753 -0.03718 0.23663 16 7 H 1S -0.34731 -0.08416 -0.05504 0.26959 -0.06280 17 8 H 1S 0.18684 0.08874 0.20175 -0.15828 0.18454 18 9 C 1S 0.06362 0.02227 0.06584 0.04702 0.02025 19 1PX -0.14241 0.28227 0.25462 0.04172 0.14690 20 1PY 0.00350 -0.18387 -0.02721 0.38717 0.00540 21 1PZ 0.20145 0.27838 -0.20357 0.19818 -0.13771 22 10 H 1S -0.12681 0.05132 0.27344 -0.22218 0.16200 23 11 C 1S 0.02240 0.01005 -0.00097 0.00360 -0.00035 24 1PX -0.00013 -0.30164 -0.12246 -0.16850 0.15857 25 1PY -0.00241 -0.03469 0.00124 0.10823 0.00121 26 1PZ 0.04525 -0.19263 0.26752 -0.04938 -0.37584 27 12 H 1S 0.03443 0.02240 0.20562 -0.00897 -0.28248 28 13 H 1S -0.02473 0.09397 -0.19861 -0.03119 0.27946 29 14 C 1S -0.02228 0.01002 0.00122 0.00353 0.00033 30 1PX 0.00039 -0.30484 0.11558 -0.16830 -0.15845 31 1PY -0.00465 0.03344 0.00244 -0.10890 0.00072 32 1PZ -0.04557 -0.18624 -0.27186 -0.04907 0.37598 33 15 H 1S 0.02415 0.08926 0.20074 -0.03143 -0.27957 34 16 H 1S -0.03543 0.02754 -0.20502 -0.00866 0.28248 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32534 0.01732 0.03068 0.09825 1 1 C 1S 0.00066 0.00637 -0.00429 0.01677 -0.05372 2 1PX -0.19717 0.34720 -0.23017 0.34263 -0.30378 3 1PY -0.03516 0.02353 -0.04791 0.00984 -0.00355 4 1PZ -0.24593 0.30337 -0.21016 0.29156 -0.29860 5 2 H 1S 0.05349 -0.00813 -0.03349 -0.01110 0.00099 6 3 C 1S 0.05634 -0.04608 -0.08123 -0.01851 -0.04930 7 1PX -0.46638 0.04804 0.47947 -0.02849 0.34799 8 1PY -0.15988 0.04274 0.14560 0.00689 0.09897 9 1PZ -0.26541 -0.03518 0.28368 -0.02046 0.18004 10 4 H 1S -0.04105 0.00982 0.00713 -0.00187 -0.02128 11 5 H 1S 0.00397 -0.09720 0.01234 -0.07270 0.01735 12 6 C 1S -0.05864 -0.04288 -0.08124 0.01787 0.04913 13 1PX 0.46932 0.02273 0.48017 0.03228 -0.34797 14 1PY -0.16014 -0.03390 -0.14374 0.00586 0.09742 15 1PZ 0.26316 -0.04957 0.28358 0.02277 -0.17977 16 7 H 1S 0.04155 0.00765 0.00705 0.00184 0.02130 17 8 H 1S -0.00935 -0.09676 0.01176 0.07273 -0.01735 18 9 C 1S -0.00030 0.00638 -0.00422 -0.01680 0.05367 19 1PX 0.21622 0.33593 -0.22802 -0.34443 0.30380 20 1PY 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0.29520 -0.00626 0.00463 -0.07003 5 2 H 1S -0.11058 0.31093 0.01444 -0.02081 0.16597 6 3 C 1S -0.03952 -0.14394 0.02913 -0.01879 0.14555 7 1PX -0.13053 -0.22034 0.00096 -0.00931 0.11057 8 1PY 0.22564 0.08846 0.00228 0.03995 -0.40401 9 1PZ 0.02708 0.31205 0.00552 -0.01827 0.07940 10 4 H 1S -0.24698 0.04582 -0.02687 -0.02814 0.29826 11 5 H 1S 0.07516 -0.20616 -0.01939 0.03868 -0.28580 12 6 C 1S 0.03937 -0.14382 -0.02931 -0.01855 0.14510 13 1PX 0.12930 -0.21988 -0.00113 -0.00910 0.10836 14 1PY 0.22598 -0.08975 0.00164 -0.03998 0.40418 15 1PZ -0.02670 0.31179 -0.00563 -0.01828 0.08001 16 7 H 1S 0.24690 0.04547 0.02633 -0.02831 0.29841 17 8 H 1S -0.07529 -0.20593 0.01981 0.03852 -0.28594 18 9 C 1S 0.14370 0.07178 -0.00605 0.02412 -0.24157 19 1PX 0.05554 -0.29635 0.00667 -0.00117 0.07182 20 1PY 0.56936 -0.06313 -0.03704 -0.01707 0.15103 21 1PZ -0.04707 0.29522 0.00637 0.00456 -0.06965 22 10 H 1S 0.11081 0.31089 -0.01461 -0.02069 0.16588 23 11 C 1S 0.01086 0.00309 0.20496 -0.02567 0.01627 24 1PX 0.00020 0.01137 0.06764 0.17161 0.00055 25 1PY 0.02351 -0.00192 0.62762 0.01917 -0.01599 26 1PZ 0.00051 -0.00455 0.02436 -0.39932 -0.04761 27 12 H 1S 0.00903 0.00535 0.16712 0.41163 0.02799 28 13 H 1S 0.00329 -0.00752 0.16532 -0.36626 -0.06322 29 14 C 1S -0.01083 0.00311 -0.20497 -0.02417 0.01611 30 1PX -0.00029 0.01143 -0.06879 0.17259 0.00043 31 1PY 0.02352 0.00182 0.62731 -0.02342 0.01639 32 1PZ -0.00047 -0.00453 -0.02765 -0.39935 -0.04774 33 15 H 1S -0.00327 -0.00745 -0.16828 -0.36521 -0.06339 34 16 H 1S -0.00910 0.00539 -0.16416 0.41320 0.02795 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22491 0.22902 0.23497 0.23825 1 1 C 1S -0.35190 0.34029 -0.00591 0.07362 -0.15068 2 1PX 0.24858 0.13157 0.05851 0.04244 0.07810 3 1PY -0.03078 -0.05501 -0.03332 0.00488 0.28505 4 1PZ -0.17381 -0.15556 -0.08072 -0.07029 -0.10185 5 2 H 1S 0.04820 -0.39968 -0.05211 -0.11403 -0.11110 6 3 C 1S 0.21312 -0.16715 0.39980 0.00825 -0.18662 7 1PX 0.23202 0.01906 -0.04613 0.01076 0.05135 8 1PY 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0.40754 0.02303 28 13 H 1S 0.00441 -0.03576 -0.10354 0.25260 -0.01901 29 14 C 1S 0.00709 -0.08889 0.09916 0.47113 -0.02661 30 1PX -0.01917 0.03843 -0.02266 -0.13203 -0.00505 31 1PY -0.00765 0.02391 0.06770 -0.03141 0.04041 32 1PZ -0.00272 -0.01449 -0.01960 0.06227 0.02905 33 15 H 1S -0.00436 0.03589 -0.10341 -0.25324 0.01862 34 16 H 1S -0.00313 0.07153 -0.07813 -0.40788 -0.02337 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.29852 0.01276 0.01751 0.06269 2 1PX -0.06743 -0.00998 0.03879 0.19780 3 1PY -0.24307 -0.02358 0.01524 0.05255 4 1PZ 0.12807 0.01376 -0.02903 -0.26126 5 2 H 1S 0.39627 0.01054 -0.05168 -0.28369 6 3 C 1S 0.09206 -0.00053 0.10196 0.31146 7 1PX 0.12639 -0.00499 -0.04609 -0.02316 8 1PY 0.14279 0.02420 -0.01165 -0.08973 9 1PZ -0.22860 -0.01002 0.05705 0.17346 10 4 H 1S -0.19830 -0.02467 -0.06153 -0.10404 11 5 H 1S 0.17194 0.01507 -0.12870 -0.38410 12 6 C 1S 0.09281 0.00181 0.10138 -0.31193 13 1PX 0.12696 0.00429 -0.04620 0.02374 14 1PY 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1S 0.00453 1.12397 13 1PX -0.00091 -0.03114 0.98527 14 1PY 0.01641 -0.03056 -0.00317 1.08812 15 1PZ 0.00241 0.03544 -0.02447 0.04787 1.07118 16 7 H 1S 0.00059 0.55288 -0.07111 -0.80684 -0.10583 17 8 H 1S 0.04881 0.55218 -0.24762 0.30586 0.70770 18 9 C 1S -0.01653 0.29859 0.33337 0.25695 -0.27039 19 1PX -0.03874 -0.36347 0.19849 -0.34372 0.51633 20 1PY -0.01718 -0.23975 -0.30609 -0.06802 0.18195 21 1PZ -0.03435 0.25186 0.62747 0.12911 0.07691 22 10 H 1S 0.00759 -0.01269 -0.01418 -0.00705 0.02011 23 11 C 1S -0.00850 0.01363 -0.10886 0.04793 -0.06655 24 1PX -0.05388 0.13431 -0.39994 0.14813 -0.22179 25 1PY 0.00723 -0.01909 0.08489 -0.01684 0.04938 26 1PZ -0.01923 0.04788 -0.17361 0.05748 -0.09410 27 12 H 1S 0.00585 -0.00044 -0.02489 0.00035 -0.01253 28 13 H 1S 0.00253 0.00666 -0.01391 0.00268 -0.01080 29 14 C 1S 0.00530 -0.00427 -0.00868 -0.00409 -0.01254 30 1PX 0.02223 -0.03244 0.00879 -0.00741 -0.01811 31 1PY -0.00132 -0.00099 -0.02248 0.01010 -0.01458 32 1PZ 0.01234 -0.01397 0.00304 -0.00281 -0.00979 33 15 H 1S 0.00106 0.00880 -0.03340 0.01333 -0.01840 34 16 H 1S 0.00606 0.00897 -0.03445 0.01411 -0.02080 16 17 18 19 20 16 7 H 1S 0.86533 17 8 H 1S -0.00634 0.85078 18 9 C 1S -0.01343 0.00167 1.10056 19 1PX 0.01601 0.02991 0.05284 1.00965 20 1PY 0.00255 0.00614 -0.02885 -0.02687 0.99293 21 1PZ -0.00268 0.00067 -0.03463 -0.00533 0.02303 22 10 H 1S -0.01992 0.07761 0.56719 0.42626 -0.37895 23 11 C 1S -0.00497 0.00531 -0.00181 0.02102 -0.00424 24 1PX -0.00255 0.02226 -0.00220 -0.00763 -0.00053 25 1PY -0.00107 0.00139 0.00068 -0.02391 0.00593 26 1PZ -0.00024 0.01237 0.00571 0.00274 -0.00783 27 12 H 1S 0.00681 0.00613 0.00800 0.03160 -0.00787 28 13 H 1S 0.00620 0.00103 0.00072 0.02824 -0.00423 29 14 C 1S 0.00902 -0.00850 -0.00625 0.03934 -0.00570 30 1PX -0.00538 -0.05377 -0.01329 0.21596 -0.02269 31 1PY -0.01365 -0.00745 -0.00015 0.02976 -0.00576 32 1PZ -0.00213 -0.01922 -0.00548 0.08621 -0.01089 33 15 H 1S -0.00232 0.00253 0.00161 -0.00248 -0.00099 34 16 H 1S -0.00197 0.00584 0.00204 -0.00865 0.00210 21 22 23 24 25 21 1PZ 1.05066 22 10 H 1S -0.56433 0.86250 23 11 C 1S 0.02366 0.00420 1.11901 24 1PX -0.01313 0.02530 -0.01098 1.02283 25 1PY -0.02097 -0.00137 -0.05841 0.00959 1.02282 26 1PZ 0.00324 0.00859 -0.00605 -0.03900 0.00806 27 12 H 1S 0.03346 0.00015 0.55474 -0.38269 -0.39928 28 13 H 1S 0.02078 0.00669 0.55447 0.14508 -0.39643 29 14 C 1S 0.02947 0.00346 0.30561 0.07317 0.49446 30 1PX 0.17224 0.00328 0.07486 0.66213 -0.04925 31 1PY 0.02495 0.00007 -0.49421 0.05439 -0.64638 32 1PZ 0.06729 0.00160 0.03033 0.22487 -0.01952 33 15 H 1S -0.00104 0.00308 -0.00744 -0.01685 -0.01205 34 16 H 1S -0.00718 0.00248 -0.00971 -0.01904 -0.01503 26 27 28 29 30 26 1PZ 1.11574 27 12 H 1S 0.59546 0.86256 28 13 H 1S -0.69500 -0.01058 0.85614 29 14 C 1S 0.03023 -0.00971 -0.00745 1.11900 30 1PX 0.22467 -0.01901 -0.01686 -0.01117 1.02285 31 1PY 0.02067 0.01497 0.01200 0.05837 -0.00963 32 1PZ 0.19351 -0.01895 0.00265 -0.00606 -0.03901 33 15 H 1S 0.00264 0.07695 -0.02616 0.55443 0.14349 34 16 H 1S -0.01897 -0.02606 0.07693 0.55471 -0.38463 31 32 33 34 31 1PY 1.02273 32 1PZ -0.00820 1.11571 33 15 H 1S 0.39669 -0.69522 0.85616 34 16 H 1S 0.39796 0.59510 -0.01058 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.00000 1.00944 3 1PY 0.00000 0.00000 0.99321 4 1PZ 0.00000 0.00000 0.00000 1.05074 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 3 C 1S 1.12397 7 1PX 0.00000 0.98513 8 1PY 0.00000 0.00000 1.08816 9 1PZ 0.00000 0.00000 0.00000 1.07110 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 5 H 1S 0.85079 12 6 C 1S 0.00000 1.12397 13 1PX 0.00000 0.00000 0.98527 14 1PY 0.00000 0.00000 0.00000 1.08812 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.07118 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 7 H 1S 0.86533 17 8 H 1S 0.00000 0.85078 18 9 C 1S 0.00000 0.00000 1.10056 19 1PX 0.00000 0.00000 0.00000 1.00965 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99293 21 1PZ 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 1PZ 1.05066 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02282 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 1.11574 27 12 H 1S 0.00000 0.86256 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 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 1.02273 32 1PZ 0.00000 1.11571 33 15 H 1S 0.00000 0.00000 0.85616 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10057 2 1PX 1.00944 3 1PY 0.99321 4 1PZ 1.05074 5 2 H 1S 0.86250 6 3 C 1S 1.12397 7 1PX 0.98513 8 1PY 1.08816 9 1PZ 1.07110 10 4 H 1S 0.86534 11 5 H 1S 0.85079 12 6 C 1S 1.12397 13 1PX 0.98527 14 1PY 1.08812 15 1PZ 1.07118 16 7 H 1S 0.86533 17 8 H 1S 0.85078 18 9 C 1S 1.10056 19 1PX 1.00965 20 1PY 0.99293 21 1PZ 1.05066 22 10 H 1S 0.86250 23 11 C 1S 1.11901 24 1PX 1.02283 25 1PY 1.02282 26 1PZ 1.11574 27 12 H 1S 0.86256 28 13 H 1S 0.85614 29 14 C 1S 1.11900 30 1PX 1.02285 31 1PY 1.02273 32 1PZ 1.11571 33 15 H 1S 0.85616 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153958 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862495 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268362 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865343 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850794 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268538 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 C 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865326 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850784 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153797 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862505 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280404 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862556 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 C 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 0.856143 0.000000 0.000000 0.000000 14 C 0.000000 4.280292 0.000000 0.000000 15 H 0.000000 0.000000 0.856155 0.000000 16 H 0.000000 0.000000 0.000000 0.862547 Mulliken charges: 1 1 C -0.153958 2 H 0.137505 3 C -0.268362 4 H 0.134657 5 H 0.149206 6 C -0.268538 7 H 0.134674 8 H 0.149216 9 C -0.153797 10 H 0.137495 11 C -0.280404 12 H 0.137444 13 H 0.143857 14 C -0.280292 15 H 0.143845 16 H 0.137453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016454 3 C 0.015500 6 C 0.015353 9 C -0.016302 11 C 0.000897 14 C 0.001006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0004 Z= 0.1477 Tot= 0.5516 N-N= 1.440447923518D+02 E-N=-2.461395791457D+02 KE=-2.102702212362D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057649 -1.075189 2 O -0.952685 -0.971450 3 O -0.926232 -0.941263 4 O -0.805958 -0.818318 5 O -0.751838 -0.777571 6 O -0.656499 -0.680203 7 O -0.619262 -0.613085 8 O -0.588243 -0.586478 9 O -0.530487 -0.499593 10 O -0.512349 -0.489809 11 O -0.501760 -0.505155 12 O -0.462282 -0.453821 13 O -0.461036 -0.480571 14 O -0.440207 -0.447704 15 O -0.429245 -0.457718 16 O -0.327558 -0.360853 17 O -0.325341 -0.354730 18 V 0.017317 -0.260079 19 V 0.030677 -0.254567 20 V 0.098250 -0.218334 21 V 0.184933 -0.168062 22 V 0.193669 -0.188173 23 V 0.209720 -0.151711 24 V 0.210095 -0.237068 25 V 0.216299 -0.211547 26 V 0.218238 -0.178835 27 V 0.224912 -0.243722 28 V 0.229016 -0.244552 29 V 0.234965 -0.245838 30 V 0.238249 -0.189032 31 V 0.239730 -0.207068 32 V 0.244458 -0.201747 33 V 0.244621 -0.228603 34 V 0.249277 -0.209632 Total kinetic energy from orbitals=-2.102702212362D+01 1|1| IMPERIAL COLLEGE-CHWS-281|SP|RPM6|ZDO|C6H10|VHP115|15-Dec-2017|0| |# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Tit le Card Required||0,1|C,0,-0.5022831,0.5022831,0.|H,0,0.0826479,1.0209 431,-0.759095|C,0,-1.3844291,1.2048871,0.794857|H,0,-1.5003591,2.27510 51,0.686277|H,0,-1.6990521,0.8340511,1.765416|C,0,-1.3777751,-1.615735 9,0.794609|H,0,-1.4892591,-2.6863409,0.685458|H,0,-1.6942891,-1.246609 9,1.765161|C,0,-0.4990801,-0.9088889,-0.000185|H,0,0.0881199,-1.424653 9,-0.759518|C,0,-3.2161981,-0.8997649,0.03116|H,0,-3.7421701,-1.456809 9,0.796328|H,0,-3.0516211,-1.4519629,-0.886207|C,0,-3.2187831,0.481919 1,0.030963|H,0,-3.0564471,1.0343321,-0.886722|H,0,-3.7475831,1.0371171 ,0.795579||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.403e -009|Dipole=-0.2091089,-0.000173,0.0580949|PG=C01 [X(C6H10)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE 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 Fri Dec 15 11:38:51 2017.