Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5540. 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-Jan-2018 ****************************************** %chk=H:\Year 3\Computational Lab\Exercise 1\Product of exercise 1 energy calc.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.49052 -0.05444 0.11427 H 1.85853 0.06968 1.15464 H 2.39439 -0.15847 -0.51784 C 0.66691 -1.30712 0.044 H 1.23667 -2.23367 0.08558 C -0.66716 -1.307 -0.04393 H -1.23714 -2.2334 -0.08533 C -1.4905 -0.05415 -0.11444 H -2.39461 -0.15802 0.51736 H -1.85821 0.07008 -1.15491 C -0.70092 1.19387 0.31202 H -0.61648 1.2194 1.41554 H -1.24932 2.10767 0.02103 C 0.70113 1.19379 -0.3119 H 0.61664 1.21959 -1.41542 H 1.24973 2.10743 -0.02074 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490515 -0.054435 0.114273 2 1 0 1.858526 0.069684 1.154643 3 1 0 2.394389 -0.158469 -0.517843 4 6 0 0.666905 -1.307119 0.044002 5 1 0 1.236671 -2.233670 0.085584 6 6 0 -0.667160 -1.306999 -0.043934 7 1 0 -1.237135 -2.233403 -0.085327 8 6 0 -1.490502 -0.054152 -0.114443 9 1 0 -2.394610 -0.158019 0.517357 10 1 0 -1.858209 0.070078 -1.154909 11 6 0 -0.700922 1.193865 0.312020 12 1 0 -0.616482 1.219395 1.415536 13 1 0 -1.249322 2.107668 0.021030 14 6 0 0.701131 1.193793 -0.311903 15 1 0 0.616642 1.219590 -1.415416 16 1 0 1.249729 2.107428 -0.020739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110499 0.000000 3 H 1.107873 1.770992 0.000000 4 C 1.500829 2.132855 2.149248 0.000000 5 H 2.194157 2.614389 2.451713 1.088512 0.000000 6 C 2.499901 3.116237 3.304057 1.336960 2.121336 7 H 3.496829 4.052759 4.204805 2.121343 2.479703 8 C 2.989778 3.583560 3.907172 2.499887 3.496825 9 H 3.907352 4.306640 4.899607 3.304144 4.204873 10 H 3.583333 4.375860 4.306121 3.116129 4.052698 11 C 2.529773 2.919687 3.478280 2.863164 3.943797 12 H 2.784846 2.741453 3.834294 3.148247 4.138430 13 H 3.491431 3.885509 4.324626 3.915766 5.003153 14 C 1.537149 2.180354 2.176728 2.526341 3.491748 15 H 2.174107 3.077298 2.421790 2.918336 3.816077 16 H 2.179417 2.429929 2.586822 3.464536 4.342419 6 7 8 9 10 6 C 0.000000 7 H 1.088489 0.000000 8 C 1.500829 2.194123 0.000000 9 H 2.149252 2.451570 1.107868 0.000000 10 H 2.132886 2.614529 1.110500 1.770940 0.000000 11 C 2.526294 3.491644 1.537158 2.176771 2.180388 12 H 2.918097 3.815706 2.174090 2.421928 3.077337 13 H 3.464547 4.342391 2.179446 2.586767 2.430092 14 C 2.863213 3.943841 2.529746 3.478316 2.919523 15 H 3.148454 4.138694 2.784781 3.834196 2.741191 16 H 3.915777 5.003147 3.491429 4.324697 3.885411 11 12 13 14 15 11 C 0.000000 12 H 1.107036 0.000000 13 H 1.104741 1.770357 0.000000 14 C 1.534612 2.172741 2.179513 0.000000 15 H 2.172711 3.087861 2.516720 1.107043 0.000000 16 H 2.179533 2.516790 2.499400 1.104747 1.770361 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 1.490515 0.054437 -0.114273 2 1 0 1.858526 -0.069681 -1.154643 3 1 0 2.394389 0.158473 0.517843 4 6 0 0.666903 1.307120 -0.044002 5 1 0 1.236668 2.233672 -0.085584 6 6 0 -0.667162 1.306998 0.043934 7 1 0 -1.237138 2.233401 0.085327 8 6 0 -1.490502 0.054150 0.114443 9 1 0 -2.394610 0.158015 -0.517357 10 1 0 -1.858209 -0.070081 1.154909 11 6 0 -0.700920 -1.193866 -0.312020 12 1 0 -0.616480 -1.219396 -1.415536 13 1 0 -1.249319 -2.107670 -0.021030 14 6 0 0.701133 -1.193792 0.311903 15 1 0 0.616644 -1.219589 1.415416 16 1 0 1.249732 -2.107426 0.020739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111397 4.5413116 2.5446665 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.816664955403 0.102871362185 -0.215944427897 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 3.512105302386 -0.131678538432 -2.181958804767 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 H3 Shell 3 S 6 bf 6 - 6 4.524738986462 0.299469629218 0.978581696318 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 C4 Shell 4 SP 6 bf 7 - 10 1.260264152379 2.470098776574 -0.083151482813 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 11 - 11 2.336963290998 4.221027989693 -0.161730074871 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 -1.260753340755 2.469868321762 0.083023474408 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 -2.337852554148 4.220516594623 0.161244908227 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 C8 Shell 8 SP 6 bf 17 - 20 -2.816640771285 0.102328329443 0.216266174312 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 H9 Shell 9 S 6 bf 21 - 21 -4.525157572948 0.298606014515 -0.977662796445 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.511505955028 -0.132433364476 2.182461964891 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 -1.324547361465 -2.256079827152 -0.589632101497 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -1.164978816233 -2.304324301912 -2.674975124754 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 -2.360870646767 -3.982918752468 -0.039740694089 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 1.324948832124 -2.255939891259 0.589411496511 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 1.165287832192 -2.304689389857 2.674748850590 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 2.361651334678 -3.982458310220 0.039191276756 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 146.4410918780 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=895192. 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) = -0.618508055962E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 ********************************************************************** 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 -- -1.07418 -0.94993 -0.94373 -0.78956 -0.76556 Alpha occ. eigenvalues -- -0.64366 -0.61394 -0.55267 -0.52877 -0.50814 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47266 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18257 0.20904 0.21339 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94993 -0.94373 -0.78956 -0.76556 1 1 C 1S 0.35175 0.47039 0.01450 0.37326 -0.06239 2 1PX -0.09827 0.01247 -0.01795 0.14532 -0.01421 3 1PY -0.01020 0.00205 0.18625 0.02901 -0.26160 4 1PZ 0.01704 0.01385 -0.01430 -0.02715 0.08788 5 2 H 1S 0.13932 0.20671 -0.00143 0.20595 -0.06219 6 3 H 1S 0.12828 0.22265 0.00413 0.22802 -0.01979 7 4 C 1S 0.33878 0.20493 0.45372 -0.18044 -0.25645 8 1PX -0.06328 0.16369 -0.13816 0.22763 -0.18877 9 1PY -0.09561 -0.08123 0.05779 -0.17467 -0.01224 10 1PZ 0.00420 -0.00983 0.00669 -0.01881 0.04219 11 5 H 1S 0.10639 0.10331 0.19808 -0.09728 -0.18343 12 6 C 1S 0.33878 -0.20519 0.45361 -0.18039 0.25649 13 1PX 0.06330 0.16360 0.13824 -0.22764 -0.18871 14 1PY -0.09560 0.08122 0.05786 -0.17471 0.01227 15 1PZ -0.00419 -0.00984 -0.00670 0.01887 0.04219 16 7 H 1S 0.10639 -0.10342 0.19802 -0.09724 0.18347 17 8 C 1S 0.35176 -0.47038 0.01424 0.37330 0.06230 18 1PX 0.09827 0.01246 0.01792 -0.14534 -0.01422 19 1PY -0.01018 -0.00216 0.18625 0.02903 0.26157 20 1PZ -0.01706 0.01385 0.01430 0.02721 0.08788 21 9 H 1S 0.12828 -0.22265 0.00400 0.22804 0.01975 22 10 H 1S 0.13932 -0.20669 -0.00155 0.20597 0.06215 23 11 C 1S 0.37251 -0.22634 -0.36353 -0.20711 -0.36618 24 1PX 0.04600 0.15032 -0.06391 -0.15560 0.16483 25 1PY 0.07606 -0.07420 0.06410 0.15981 0.05112 26 1PZ 0.04219 -0.00836 -0.02666 0.00500 0.11788 27 12 H 1S 0.15403 -0.08944 -0.15308 -0.10281 -0.22757 28 13 H 1S 0.13759 -0.11145 -0.18055 -0.12502 -0.22123 29 14 C 1S 0.37251 0.22654 -0.36341 -0.20702 0.36622 30 1PX -0.04601 0.15028 0.06398 0.15561 0.16481 31 1PY 0.07605 0.07420 0.06414 0.15983 -0.05115 32 1PZ -0.04218 -0.00836 0.02666 -0.00492 0.11788 33 15 H 1S 0.15403 0.08952 -0.15305 -0.10276 0.22759 34 16 H 1S 0.13759 0.11156 -0.18048 -0.12497 0.22126 6 7 8 9 10 O O O O O Eigenvalues -- -0.64366 -0.61394 -0.55267 -0.52877 -0.50814 1 1 C 1S -0.16411 0.00406 0.11728 0.00861 -0.02500 2 1PX -0.11784 0.31389 0.20613 -0.04356 -0.11098 3 1PY 0.16412 -0.00016 0.06491 0.06036 0.30173 4 1PZ 0.19080 -0.01224 0.25340 -0.44356 0.10592 5 2 H 1S -0.22965 0.08181 -0.06696 0.28335 -0.13608 6 3 H 1S -0.05868 0.16962 0.28169 -0.20090 -0.01245 7 4 C 1S 0.25451 0.01574 -0.14197 0.00062 0.00383 8 1PX 0.17408 0.18378 -0.06966 0.06682 0.46459 9 1PY 0.10002 0.36183 -0.11025 -0.01725 -0.04197 10 1PZ 0.06529 -0.01105 0.15682 -0.08696 -0.01311 11 5 H 1S 0.23654 0.27346 -0.17102 0.01760 0.16169 12 6 C 1S -0.25449 0.01571 0.14197 0.00076 0.00381 13 1PX 0.17417 -0.18383 -0.06965 -0.06688 -0.46457 14 1PY -0.09999 0.36179 0.11029 -0.01712 -0.04205 15 1PZ 0.06531 0.01099 0.15672 0.08710 0.01309 16 7 H 1S -0.23657 0.27344 0.17103 0.01778 0.16169 17 8 C 1S 0.16410 0.00407 -0.11729 0.00851 -0.02499 18 1PX -0.11775 -0.31393 0.20613 0.04379 0.11086 19 1PY -0.16417 -0.00025 -0.06488 0.06032 0.30173 20 1PZ 0.19087 0.01226 0.25299 0.44372 -0.10599 21 9 H 1S 0.05867 0.16968 -0.28150 -0.20108 -0.01242 22 10 H 1S 0.22968 0.08178 0.06675 0.28338 -0.13609 23 11 C 1S -0.13327 0.01383 0.12673 -0.00846 0.04559 24 1PX -0.06069 -0.12891 -0.14901 0.20589 0.30954 25 1PY 0.05470 -0.26608 -0.16444 -0.14206 0.02827 26 1PZ 0.29154 -0.03625 0.23890 0.26224 -0.05550 27 12 H 1S -0.25372 0.03054 -0.11164 -0.17188 0.07834 28 13 H 1S -0.02318 0.19009 0.25644 0.05766 -0.11952 29 14 C 1S 0.13327 0.01384 -0.12673 -0.00857 0.04562 30 1PX -0.06074 0.12894 -0.14895 -0.20596 -0.30955 31 1PY -0.05477 -0.26607 0.16444 -0.14190 0.02816 32 1PZ 0.29149 0.03625 0.23913 -0.26212 0.05553 33 15 H 1S 0.25370 0.03057 0.11177 -0.17181 0.07838 34 16 H 1S 0.02316 0.19008 -0.25649 0.05745 -0.11949 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47826 -0.47266 -0.41842 -0.41194 1 1 C 1S 0.01581 -0.01640 -0.09652 -0.01731 0.03027 2 1PX -0.04409 -0.01569 0.45969 -0.16663 -0.29109 3 1PY -0.32299 -0.09601 0.00648 -0.00893 -0.07675 4 1PZ -0.03191 0.35514 -0.04786 -0.24048 0.11512 5 2 H 1S 0.04752 -0.25453 0.09867 0.13979 -0.15156 6 3 H 1S -0.05392 0.12891 0.21929 -0.23915 -0.13706 7 4 C 1S -0.07105 0.03474 -0.04215 0.00514 0.02503 8 1PX 0.04376 0.03537 -0.00533 0.11863 0.23158 9 1PY 0.33647 0.07387 0.28148 -0.00761 -0.03070 10 1PZ -0.00862 0.26866 -0.01355 -0.06574 0.00297 11 5 H 1S 0.19567 0.07660 0.16568 0.05372 0.10149 12 6 C 1S -0.07101 -0.03482 0.04215 0.00514 0.02502 13 1PX -0.04386 0.03533 -0.00531 -0.11863 -0.23156 14 1PY 0.33650 -0.07347 -0.28150 -0.00766 -0.03076 15 1PZ 0.00827 0.26869 -0.01350 0.06573 -0.00289 16 7 H 1S 0.19572 -0.07639 -0.16568 0.05369 0.10147 17 8 C 1S 0.01580 0.01640 0.09652 -0.01733 0.03028 18 1PX 0.04423 -0.01566 0.45969 0.16663 0.29108 19 1PY -0.32307 0.09576 -0.00635 -0.00879 -0.07669 20 1PZ 0.03159 0.35518 -0.04790 0.24049 -0.11511 21 9 H 1S -0.05384 -0.12889 -0.21935 -0.23913 -0.13711 22 10 H 1S 0.04730 0.25459 -0.09860 0.13984 -0.15148 23 11 C 1S 0.06610 0.01050 0.04029 -0.03223 0.00507 24 1PX 0.09564 0.15586 -0.00827 -0.27698 -0.36195 25 1PY 0.39106 -0.03143 0.28863 0.04190 0.00608 26 1PZ 0.08596 -0.31732 0.03415 -0.38961 0.24531 27 12 H 1S -0.02942 0.24706 -0.01028 0.29041 -0.23096 28 13 H 1S -0.23247 -0.09858 -0.15570 -0.01606 0.20824 29 14 C 1S 0.06609 -0.01042 -0.04030 -0.03222 0.00507 30 1PX -0.09585 0.15567 -0.00817 0.27696 0.36197 31 1PY 0.39103 0.03184 -0.28868 0.04204 0.00620 32 1PZ -0.08560 -0.31736 0.03416 0.38964 -0.24531 33 15 H 1S -0.02921 -0.24705 0.01032 0.29042 -0.23097 34 16 H 1S -0.23256 0.09836 0.15572 -0.01617 0.20825 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34559 0.05574 0.15171 0.15377 1 1 C 1S -0.00210 -0.00038 0.00800 -0.01868 -0.11418 2 1PX 0.00720 -0.01548 -0.00962 0.01676 0.23308 3 1PY -0.38140 -0.00598 -0.01533 0.47155 0.17683 4 1PZ -0.03441 -0.21403 -0.01015 -0.06421 -0.06428 5 2 H 1S 0.06506 0.18921 0.11215 0.00750 -0.03377 6 3 H 1S -0.04334 -0.13322 -0.08202 -0.01069 -0.13894 7 4 C 1S -0.00560 0.00022 0.00088 -0.09778 0.01327 8 1PX -0.02673 0.03991 0.04914 -0.10129 0.11272 9 1PY 0.33265 0.00765 -0.00008 0.27046 -0.02596 10 1PZ -0.03191 0.62641 0.68991 0.03726 0.00041 11 5 H 1S 0.24168 0.00385 0.00200 -0.15881 -0.07884 12 6 C 1S 0.00561 -0.00022 0.00088 -0.09778 -0.01331 13 1PX -0.02664 0.03992 -0.04913 0.10118 0.11277 14 1PY -0.33268 -0.00751 -0.00022 0.27047 0.02617 15 1PZ -0.03184 0.62641 -0.68991 -0.03733 0.00042 16 7 H 1S -0.24169 -0.00386 0.00200 -0.15886 0.07870 17 8 C 1S 0.00210 0.00038 0.00800 -0.01877 0.11413 18 1PX 0.00708 -0.01551 0.00964 -0.01702 0.23301 19 1PY 0.38143 0.00596 -0.01534 0.47172 -0.17639 20 1PZ -0.03447 -0.21402 0.01014 0.06429 -0.06426 21 9 H 1S 0.04340 0.13319 -0.08199 -0.01080 0.13892 22 10 H 1S -0.06511 -0.18922 0.11216 0.00748 0.03371 23 11 C 1S -0.01653 0.00369 -0.02056 0.11113 0.05670 24 1PX 0.00516 -0.04034 0.01801 -0.13142 0.54878 25 1PY -0.33764 0.03786 -0.03033 0.30832 -0.19237 26 1PZ 0.04191 0.04006 -0.01118 0.08390 0.09609 27 12 H 1S -0.03862 -0.04044 0.00443 0.00869 0.00178 28 13 H 1S 0.24247 -0.00104 -0.00175 0.14609 0.08005 29 14 C 1S 0.01654 -0.00367 -0.02053 0.11119 -0.05657 30 1PX 0.00500 -0.04032 -0.01797 0.13088 0.54886 31 1PY 0.33761 -0.03781 -0.03029 0.30820 0.19277 32 1PZ 0.04187 0.04006 0.01116 -0.08392 0.09607 33 15 H 1S 0.03853 0.04047 0.00443 0.00869 -0.00178 34 16 H 1S -0.24247 0.00101 -0.00176 0.14616 -0.07992 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18257 0.20904 0.21339 1 1 C 1S -0.01151 -0.25468 0.14200 0.01936 0.01427 2 1PX -0.04343 0.40706 -0.26201 -0.17422 -0.15904 3 1PY 0.43488 -0.04376 0.12541 -0.04995 -0.01451 4 1PZ -0.08175 -0.14249 0.14924 -0.26770 -0.38570 5 2 H 1S -0.00858 -0.10253 0.16313 -0.22868 -0.33450 6 3 H 1S 0.07347 -0.06486 -0.00764 0.29014 0.34298 7 4 C 1S -0.17036 0.16445 -0.10559 0.05469 -0.03607 8 1PX -0.17952 0.12861 -0.29060 -0.17633 -0.01763 9 1PY 0.22480 -0.28728 0.15664 -0.03086 0.01969 10 1PZ 0.02112 0.02400 0.00928 0.03866 0.08694 11 5 H 1S 0.05038 0.05809 0.13516 0.07794 0.02199 12 6 C 1S 0.17026 0.16454 0.10555 -0.05465 -0.03597 13 1PX -0.17939 -0.12866 -0.29055 -0.17636 0.01776 14 1PY -0.22468 -0.28744 -0.15670 0.03087 0.01960 15 1PZ 0.02121 -0.02395 0.00929 0.03862 -0.08696 16 7 H 1S -0.05042 0.05806 -0.13512 -0.07802 0.02205 17 8 C 1S 0.01164 -0.25470 -0.14201 -0.01935 0.01424 18 1PX -0.04315 -0.40705 -0.26194 -0.17430 0.15919 19 1PY -0.43484 -0.04405 -0.12542 0.04993 -0.01452 20 1PZ -0.08183 0.14258 0.14932 -0.26752 0.38584 21 9 H 1S -0.07344 -0.06490 0.00764 -0.29006 0.34315 22 10 H 1S 0.00865 -0.10252 -0.16311 0.22856 -0.33466 23 11 C 1S -0.20446 0.12850 0.19089 0.10853 -0.02818 24 1PX -0.07799 -0.12110 0.18689 0.21425 -0.07813 25 1PY -0.25421 0.23915 0.08557 0.21048 -0.07346 26 1PZ -0.23640 0.11057 0.29492 -0.10265 0.15206 27 12 H 1S -0.11203 0.03990 0.18306 -0.22309 0.18744 28 13 H 1S -0.03364 0.01092 -0.09414 0.23172 -0.12340 29 14 C 1S 0.20438 0.12863 -0.19090 -0.10850 -0.02814 30 1PX -0.07809 0.12090 0.18690 0.21439 0.07807 31 1PY 0.25413 0.23931 -0.08555 -0.21049 -0.07341 32 1PZ -0.23631 -0.11065 0.29492 -0.10286 -0.15209 33 15 H 1S 0.11204 0.03993 -0.18307 0.22325 0.18741 34 16 H 1S 0.03364 0.01097 0.09418 -0.23189 -0.12339 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.12635 0.04586 -0.28338 -0.06875 -0.03487 2 1PX -0.11462 0.02573 -0.01741 -0.02591 -0.19955 3 1PY -0.02091 0.04425 -0.01995 0.15809 0.03654 4 1PZ -0.08106 0.31916 0.08060 0.14714 -0.01503 5 2 H 1S 0.03800 0.25096 0.25752 0.18220 0.06406 6 3 H 1S 0.21520 -0.23393 0.16136 -0.03305 0.16147 7 4 C 1S -0.14902 -0.04712 0.43916 -0.23754 -0.07825 8 1PX -0.10288 -0.01376 -0.26847 -0.19627 0.32198 9 1PY -0.15996 0.02596 0.01145 -0.16123 0.32288 10 1PZ 0.02456 -0.02544 0.01024 -0.01093 -0.01681 11 5 H 1S 0.28722 0.02356 -0.21006 0.36682 -0.32558 12 6 C 1S -0.14902 0.04717 -0.43908 -0.23771 0.07813 13 1PX 0.10283 -0.01378 -0.26855 0.19592 0.32212 14 1PY -0.15987 -0.02591 -0.01145 -0.16072 -0.32299 15 1PZ -0.02453 -0.02539 0.01024 0.01099 -0.01670 16 7 H 1S 0.28713 -0.02366 0.20993 0.36643 0.32582 17 8 C 1S -0.12635 -0.04578 0.28333 -0.06864 0.03429 18 1PX 0.11465 0.02569 -0.01736 0.02610 -0.19928 19 1PY -0.02089 -0.04420 0.01990 0.15816 -0.03645 20 1PZ 0.08114 0.31895 0.08066 -0.14718 -0.01531 21 9 H 1S 0.21526 0.23367 -0.16127 -0.03296 -0.16113 22 10 H 1S 0.03789 -0.25087 -0.25752 0.18223 -0.06336 23 11 C 1S -0.12868 0.01841 -0.05140 0.03220 -0.14524 24 1PX 0.14939 0.07344 0.01645 -0.13684 0.03984 25 1PY 0.21208 0.23727 -0.08467 -0.07600 0.14667 26 1PZ -0.18866 -0.25264 -0.02685 0.23823 0.06377 27 12 H 1S -0.12406 -0.26828 0.01039 0.19539 0.14815 28 13 H 1S 0.37426 0.27126 -0.00201 -0.19466 0.19156 29 14 C 1S -0.12872 -0.01832 0.05138 0.03212 0.14530 30 1PX -0.14934 0.07362 0.01643 0.13683 0.04008 31 1PY 0.21182 -0.23733 0.08470 -0.07566 -0.14671 32 1PZ 0.18845 -0.25284 -0.02682 -0.23823 0.06343 33 15 H 1S -0.12377 0.26837 -0.01039 0.19543 -0.14793 34 16 H 1S 0.37402 -0.27151 0.00204 -0.19441 -0.19180 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S 0.37865 -0.10775 0.07015 -0.30937 2 1PX 0.18803 0.06578 0.03339 -0.17654 3 1PY 0.04374 0.05303 -0.08490 -0.02559 4 1PZ -0.09191 -0.01182 0.09184 0.05242 5 2 H 1S -0.34367 0.04487 -0.00527 0.25726 6 3 H 1S -0.30962 0.03085 -0.10585 0.25766 7 4 C 1S -0.14775 -0.06190 0.04987 -0.23644 8 1PX -0.14470 -0.09677 0.04299 0.23026 9 1PY -0.02930 -0.23134 0.03658 -0.20098 10 1PZ 0.02340 0.01044 -0.02339 -0.01837 11 5 H 1S 0.18926 0.24402 -0.07373 0.18787 12 6 C 1S -0.14772 0.06207 0.05000 0.23646 13 1PX 0.14491 -0.09698 -0.04296 0.23021 14 1PY -0.02946 0.23136 0.03680 0.20103 15 1PZ -0.02341 0.01040 0.02339 -0.01843 16 7 H 1S 0.18948 -0.24424 -0.07396 -0.18789 17 8 C 1S 0.37882 0.10731 0.07032 0.30942 18 1PX -0.18819 0.06601 -0.03340 -0.17658 19 1PY 0.04360 -0.05302 -0.08493 0.02556 20 1PZ 0.09191 -0.01180 -0.09183 0.05252 21 9 H 1S -0.30988 -0.03042 -0.10595 -0.25770 22 10 H 1S -0.34378 -0.04456 -0.00538 -0.25733 23 11 C 1S -0.00660 -0.38456 -0.36173 0.11617 24 1PX 0.05952 0.00720 0.12251 0.05380 25 1PY -0.01803 0.10891 0.09233 -0.10917 26 1PZ -0.08629 0.07675 0.25047 -0.03904 27 12 H 1S -0.05701 0.31205 0.41667 -0.10831 28 13 H 1S 0.04520 0.29728 0.25487 -0.10302 29 14 C 1S -0.00598 0.38487 -0.36142 -0.11606 30 1PX -0.05947 0.00736 -0.12250 0.05380 31 1PY -0.01836 -0.10898 0.09229 0.10917 32 1PZ 0.08644 0.07689 -0.25038 -0.03891 33 15 H 1S -0.05753 -0.31237 0.41639 0.10817 34 16 H 1S 0.04462 -0.29752 0.25464 0.10295 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.04522 1.05373 3 1PY -0.00928 0.00679 0.98993 4 1PZ -0.01067 0.02099 0.01997 1.13077 5 2 H 1S 0.50233 0.25408 -0.10172 -0.79623 0.86094 6 3 H 1S 0.50839 0.66905 0.08180 0.50385 0.02183 7 4 C 1S 0.23081 -0.28240 0.39316 0.03084 -0.00015 8 1PX 0.21615 -0.15614 0.34606 0.03042 -0.00175 9 1PY -0.37394 0.38498 -0.46648 -0.04550 0.00214 10 1PZ -0.01534 0.02504 -0.02605 0.14618 -0.04106 11 5 H 1S -0.02031 0.01854 -0.02248 -0.00530 0.00897 12 6 C 1S 0.00064 0.00968 -0.00127 0.00111 0.01570 13 1PX -0.00822 0.02025 -0.02485 -0.00461 0.02783 14 1PY 0.00950 0.00431 0.01302 0.00014 0.00026 15 1PZ 0.00393 -0.01091 -0.00428 -0.07086 0.10742 16 7 H 1S 0.04600 -0.05110 0.06768 0.00574 -0.00385 17 8 C 1S -0.01993 0.02068 -0.00821 -0.00413 0.00074 18 1PX -0.02068 0.02056 -0.00835 -0.00450 0.00044 19 1PY -0.00822 0.00836 -0.02741 0.00057 0.00324 20 1PZ 0.00414 -0.00451 -0.00057 0.00469 -0.00864 21 9 H 1S 0.00648 -0.00512 -0.00095 -0.00317 0.01107 22 10 H 1S 0.00073 -0.00045 0.00324 0.00865 -0.01257 23 11 C 1S -0.00372 0.00568 0.00298 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16 7 H 1S -0.00800 -0.01954 0.01719 0.00672 -0.00172 17 8 C 1S 0.00648 0.00064 0.00822 0.00950 -0.00394 18 1PX 0.00512 -0.00968 0.02025 -0.00432 -0.01092 19 1PY -0.00095 -0.00127 0.02485 0.01303 0.00427 20 1PZ 0.00317 -0.00112 -0.00461 -0.00016 -0.07086 21 9 H 1S -0.00072 0.02908 -0.03370 0.00074 0.08185 22 10 H 1S 0.01107 0.01569 -0.02782 0.00024 -0.10743 23 11 C 1S 0.03355 -0.02270 0.00739 0.01466 0.01529 24 1PX 0.05798 -0.00672 -0.02201 0.01605 -0.01367 25 1PY -0.00132 -0.01596 0.01602 0.00095 0.01873 26 1PZ 0.01729 -0.01130 0.00227 0.01016 0.00683 27 12 H 1S 0.00579 0.00057 -0.00332 -0.00145 -0.00953 28 13 H 1S -0.01137 0.00967 -0.00075 -0.00545 -0.00490 29 14 C 1S -0.00942 -0.00004 0.00431 0.00578 0.00311 30 1PX 0.00300 0.00662 0.01039 0.01065 -0.00757 31 1PY -0.00845 -0.00628 -0.01222 0.01736 0.00773 32 1PZ 0.00448 -0.00627 -0.00396 -0.00013 -0.00845 33 15 H 1S -0.01284 -0.00160 -0.00378 0.00189 -0.00795 34 16 H 1S 0.00502 0.03627 0.02946 -0.04840 0.00418 11 12 13 14 15 11 5 H 1S 0.86797 12 6 C 1S -0.01954 1.10973 13 1PX -0.01719 -0.04116 0.99958 14 1PY 0.00672 0.04519 -0.03500 1.02897 15 1PZ 0.00172 0.00066 -0.00119 0.00288 1.01836 16 7 H 1S -0.01713 0.56867 -0.41794 0.68296 0.03003 17 8 C 1S 0.04600 0.23080 -0.21607 -0.37399 0.01541 18 1PX 0.05109 0.28230 -0.15598 -0.38489 0.02511 19 1PY 0.06770 0.39321 -0.34599 -0.46664 0.02617 20 1PZ -0.00575 -0.03091 0.03047 0.04563 0.14616 21 9 H 1S -0.00801 -0.00584 -0.00458 0.00487 -0.02944 22 10 H 1S -0.00384 -0.00015 0.00176 0.00215 0.04106 23 11 C 1S 0.00915 -0.00004 -0.00431 0.00578 -0.00311 24 1PX 0.00195 -0.00662 0.01039 -0.01065 -0.00757 25 1PY 0.00383 -0.00628 0.01221 0.01735 -0.00775 26 1PZ 0.00498 0.00628 -0.00396 0.00013 -0.00845 27 12 H 1S -0.00045 -0.00161 0.00379 0.00190 0.00794 28 13 H 1S 0.00894 0.03627 -0.02945 -0.04841 -0.00416 29 14 C 1S 0.03288 -0.02270 -0.00740 0.01465 -0.01527 30 1PX 0.03021 0.00672 -0.02200 -0.01605 -0.01365 31 1PY 0.05195 -0.01597 -0.01602 0.00095 -0.01870 32 1PZ -0.01595 0.01129 0.00227 -0.01015 0.00682 33 15 H 1S 0.00234 0.00057 0.00332 -0.00145 0.00953 34 16 H 1S -0.01101 0.00967 0.00075 -0.00545 0.00489 16 17 18 19 20 16 7 H 1S 0.86798 17 8 C 1S -0.02031 1.08176 18 1PX -0.01853 -0.04521 1.05374 19 1PY -0.02248 -0.00929 -0.00678 0.98993 20 1PZ 0.00531 0.01068 0.02103 -0.01997 1.13077 21 9 H 1S -0.00879 0.50839 -0.66923 0.08167 -0.50364 22 10 H 1S 0.00899 0.50233 -0.25381 -0.10181 0.79631 23 11 C 1S 0.03287 0.20019 0.24389 -0.34580 -0.11793 24 1PX -0.03022 -0.21028 -0.13421 0.33476 0.12121 25 1PY 0.05194 0.36592 0.36018 -0.45905 -0.18548 26 1PZ 0.01596 0.12925 0.12684 -0.19244 0.00718 27 12 H 1S 0.00235 0.00030 -0.00098 0.00636 0.00802 28 13 H 1S -0.01101 -0.01011 -0.01047 0.00311 0.00170 29 14 C 1S 0.00915 -0.00373 -0.00568 0.00298 -0.00952 30 1PX -0.00195 0.00562 0.01582 -0.01826 0.00455 31 1PY 0.00383 -0.00607 0.00741 0.01371 0.01157 32 1PZ -0.00498 -0.01209 0.00723 0.00463 0.00092 33 15 H 1S -0.00044 -0.00901 -0.00386 0.01294 0.00688 34 16 H 1S 0.00894 0.03533 0.03328 -0.05110 -0.01382 21 22 23 24 25 21 9 H 1S 0.86747 22 10 H 1S 0.02184 0.86094 23 11 C 1S -0.00942 0.00228 1.08549 24 1PX -0.00299 0.00767 -0.01503 1.00754 25 1PY -0.00845 -0.00110 -0.03553 0.03967 1.03963 26 1PZ -0.00448 -0.00846 -0.02749 -0.02912 -0.03518 27 12 H 1S -0.01283 0.06111 0.50641 0.07847 0.00699 28 13 H 1S 0.00501 -0.01439 0.51237 -0.41656 -0.68755 29 14 C 1S 0.03355 -0.00162 0.20061 0.40143 0.01663 30 1PX -0.05798 0.00449 -0.40143 -0.60107 -0.00806 31 1PY -0.00132 0.00535 0.01659 0.00799 0.08801 32 1PZ -0.01730 -0.00142 -0.18181 -0.31588 -0.00256 33 15 H 1S 0.00579 0.01038 0.00274 -0.00587 0.00614 34 16 H 1S -0.01137 0.00232 -0.00980 -0.00538 -0.00663 26 27 28 29 30 26 1PZ 1.11260 27 12 H 1S -0.84300 0.86756 28 13 H 1S 0.25530 0.01558 0.87796 29 14 C 1S 0.18181 0.00274 -0.00980 1.08549 30 1PX -0.31587 0.00587 0.00538 0.01504 1.00756 31 1PY 0.00253 0.00614 -0.00663 -0.03553 -0.03967 32 1PZ -0.06738 0.00809 0.00638 0.02748 -0.02913 33 15 H 1S -0.00808 0.06391 -0.00653 0.50640 -0.07850 34 16 H 1S -0.00638 -0.00652 -0.00374 0.51237 0.41670 31 32 33 34 31 1PY 1.03961 32 1PZ 0.03516 1.11261 33 15 H 1S 0.00679 0.84300 0.86756 34 16 H 1S -0.68742 -0.25544 0.01558 0.87796 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.00000 1.05373 3 1PY 0.00000 0.00000 0.98993 4 1PZ 0.00000 0.00000 0.00000 1.13077 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86094 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 3 H 1S 0.86746 7 4 C 1S 0.00000 1.10973 8 1PX 0.00000 0.00000 0.99957 9 1PY 0.00000 0.00000 0.00000 1.02898 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 5 H 1S 0.86797 12 6 C 1S 0.00000 1.10973 13 1PX 0.00000 0.00000 0.99958 14 1PY 0.00000 0.00000 0.00000 1.02897 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 7 H 1S 0.86798 17 8 C 1S 0.00000 1.08176 18 1PX 0.00000 0.00000 1.05374 19 1PY 0.00000 0.00000 0.00000 0.98993 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13077 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 0.86747 22 10 H 1S 0.00000 0.86094 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00754 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03963 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 1.11260 27 12 H 1S 0.00000 0.86756 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08549 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00756 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 1.03961 32 1PZ 0.00000 1.11261 33 15 H 1S 0.00000 0.00000 0.86756 34 16 H 1S 0.00000 0.00000 0.00000 0.87796 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05373 3 1PY 0.98993 4 1PZ 1.13077 5 2 H 1S 0.86094 6 3 H 1S 0.86746 7 4 C 1S 1.10973 8 1PX 0.99957 9 1PY 1.02898 10 1PZ 1.01836 11 5 H 1S 0.86797 12 6 C 1S 1.10973 13 1PX 0.99958 14 1PY 1.02897 15 1PZ 1.01836 16 7 H 1S 0.86798 17 8 C 1S 1.08176 18 1PX 1.05374 19 1PY 0.98993 20 1PZ 1.13077 21 9 H 1S 0.86747 22 10 H 1S 0.86094 23 11 C 1S 1.08549 24 1PX 1.00754 25 1PY 1.03963 26 1PZ 1.11260 27 12 H 1S 0.86756 28 13 H 1S 0.87796 29 14 C 1S 1.08549 30 1PX 1.00756 31 1PY 1.03961 32 1PZ 1.11261 33 15 H 1S 0.86756 34 16 H 1S 0.87796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256192 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860941 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867461 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156640 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867974 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156644 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867975 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256196 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867467 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860939 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245257 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867560 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 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 0.877964 0.000000 0.000000 0.000000 14 C 0.000000 4.245265 0.000000 0.000000 15 H 0.000000 0.000000 0.867563 0.000000 16 H 0.000000 0.000000 0.000000 0.877962 Mulliken charges: 1 1 C -0.256192 2 H 0.139059 3 H 0.132539 4 C -0.156640 5 H 0.132026 6 C -0.156644 7 H 0.132025 8 C -0.256196 9 H 0.132533 10 H 0.139061 11 C -0.245257 12 H 0.132440 13 H 0.122036 14 C -0.245265 15 H 0.132437 16 H 0.122038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015406 4 C -0.024614 6 C -0.024619 8 C 0.015397 11 C 0.009219 14 C 0.009210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.3719 Z= 0.0001 Tot= 0.3719 N-N= 1.464410918780D+02 E-N=-2.509570751910D+02 KE=-2.116774073153D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074182 -1.102620 2 O -0.949933 -0.977664 3 O -0.943732 -0.961592 4 O -0.789556 -0.800007 5 O -0.765563 -0.783390 6 O -0.643657 -0.666748 7 O -0.613939 -0.609338 8 O -0.552666 -0.577869 9 O -0.528770 -0.535121 10 O -0.508135 -0.473789 11 O -0.486565 -0.479534 12 O -0.478256 -0.493968 13 O -0.472665 -0.473748 14 O -0.418424 -0.440309 15 O -0.411936 -0.427172 16 O -0.401298 -0.410093 17 O -0.345594 -0.370908 18 V 0.055739 -0.251852 19 V 0.151706 -0.185181 20 V 0.153771 -0.180236 21 V 0.169453 -0.180532 22 V 0.173648 -0.189195 23 V 0.182567 -0.194468 24 V 0.209041 -0.223871 25 V 0.213395 -0.229223 26 V 0.218697 -0.234943 27 V 0.224112 -0.217973 28 V 0.228369 -0.225510 29 V 0.233954 -0.211885 30 V 0.237617 -0.187454 31 V 0.239423 -0.235690 32 V 0.241701 -0.235141 33 V 0.244135 -0.229696 34 V 0.246818 -0.202480 Total kinetic energy from orbitals=-2.116774073153D+01 1|1| IMPERIAL COLLEGE-CHWS-275|SP|RPM6|ZDO|C6H10|AP6715|22-Jan-2018|0| |# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Tit le Card Required||0,1|C,0,1.490515,-0.054435,0.114273|H,0,1.858526,0.0 69684,1.154643|H,0,2.394389,-0.158469,-0.517843|C,0,0.666905,-1.307119 ,0.044002|H,0,1.236671,-2.23367,0.085584|C,0,-0.66716,-1.306999,-0.043 934|H,0,-1.237135,-2.233403,-0.085327|C,0,-1.490502,-0.054152,-0.11444 3|H,0,-2.39461,-0.158019,0.517357|H,0,-1.858209,0.070078,-1.154909|C,0 ,-0.700922,1.193865,0.31202|H,0,-0.616482,1.219395,1.415536|H,0,-1.249 322,2.107668,0.02103|C,0,0.701131,1.193793,-0.311903|H,0,0.616642,1.21 959,-1.415416|H,0,1.249729,2.107428,-0.020739||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.0061851|RMSD=3.707e-009|Dipole=0.0000366,0.1463118,- 0.0000254|PG=C01 [X(C6H10)]||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 19:31:43 2018.