Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5976. 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 17-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\TS_OPT_MO s.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 -1.24314 0.67185 -0.30317 H -1.90266 1.2655 -0.92494 C -1.24345 -0.67132 -0.30316 H -1.90325 -1.26467 -0.92491 C -0.16251 1.35688 0.45365 H -0.17973 2.44738 0.36534 H -0.1547 1.09543 1.52366 C -0.16311 -1.35682 0.45364 H -0.15516 -1.09538 1.52366 H -0.18081 -2.44732 0.36532 C 1.30168 -0.76516 -0.17127 H 1.39182 -1.18795 -1.17914 H 2.08717 -1.19228 0.46235 C 1.30202 0.76462 -0.17124 H 1.39239 1.18741 -1.17908 H 2.08768 1.19136 0.46242 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243144 0.671849 -0.303170 2 1 0 -1.902662 1.265497 -0.924937 3 6 0 -1.243454 -0.671317 -0.303161 4 1 0 -1.903252 -1.264671 -0.924912 5 6 0 -0.162506 1.356875 0.453647 6 1 0 -0.179734 2.447381 0.365336 7 1 0 -0.154701 1.095430 1.523662 8 6 0 -0.163114 -1.356819 0.453644 9 1 0 -0.155163 -1.095378 1.523656 10 1 0 -0.180806 -2.447315 0.365324 11 6 0 1.301683 -0.765163 -0.171271 12 1 0 1.391823 -1.187952 -1.179136 13 1 0 2.087167 -1.192282 0.462345 14 6 0 1.302020 0.764619 -0.171235 15 1 0 1.392389 1.187414 -1.179081 16 1 0 2.087683 1.191357 0.462419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083502 0.000000 3 C 1.343166 2.138319 0.000000 4 H 2.138321 2.530168 1.083502 0.000000 5 C 1.486543 2.221933 2.419663 3.435568 0.000000 6 H 2.174915 2.455633 3.362241 4.291222 1.094212 7 H 2.168281 3.013292 2.764789 3.824006 1.101520 8 C 2.419654 3.435557 1.486540 2.221933 2.713694 9 H 2.764794 3.824015 2.168286 3.013297 2.675541 10 H 3.362236 4.291216 2.174917 2.455642 3.805259 11 C 2.925499 3.867741 2.550279 3.330029 2.652813 12 H 3.342039 4.115539 2.824700 3.305758 3.399715 13 H 3.892553 4.887122 3.456941 4.225301 3.399898 14 C 2.550269 3.330005 2.925535 3.867792 1.698847 15 H 2.824723 3.305760 3.342123 4.115650 2.261021 16 H 3.456938 4.225294 3.892575 4.887159 2.256285 6 7 8 9 10 6 H 0.000000 7 H 1.780482 0.000000 8 C 3.805261 2.675544 0.000000 9 H 3.727392 2.190808 1.101517 0.000000 10 H 4.894696 3.727395 1.094210 1.780484 0.000000 11 C 3.578126 2.907862 1.698884 2.259252 2.305503 12 H 4.250980 3.861436 2.261043 3.115577 2.538605 13 H 4.288986 3.374314 2.256305 2.482703 2.593882 14 C 2.305470 2.259236 2.652846 2.907856 3.578154 15 H 2.538565 3.115569 3.399780 3.861456 4.251045 16 H 2.593878 2.482685 3.399907 3.374276 4.288986 11 12 13 14 15 11 C 0.000000 12 H 1.096662 0.000000 13 H 1.095849 1.782690 0.000000 14 C 1.529782 2.199196 2.201668 0.000000 15 H 2.199197 2.375366 2.973205 1.096666 0.000000 16 H 2.201665 2.973220 2.383639 1.095851 1.782687 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 -1.284871 0.672158 -0.237845 2 1 0 -1.977603 1.265973 -0.822208 3 6 0 -1.285494 -0.671008 -0.237832 4 1 0 -1.978783 -1.264195 -0.822175 5 6 0 -0.163898 1.356915 0.458100 6 1 0 -0.185725 2.447427 0.370887 7 1 0 -0.097032 1.095444 1.526046 8 6 0 -0.165141 -1.356779 0.458105 9 1 0 -0.098007 -1.095364 1.526045 10 1 0 -0.187942 -2.447269 0.370888 11 6 0 1.263020 -0.765451 -0.246801 12 1 0 1.297224 -1.188238 -1.258111 13 1 0 2.082221 -1.192767 0.342433 14 6 0 1.263717 0.764331 -0.246769 15 1 0 1.298348 1.187128 -1.258065 16 1 0 2.083298 1.190872 0.342501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911021 4.3466803 2.6440431 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.428053366522 1.270193596161 -0.449462134401 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 -3.737128953883 2.392342566087 -1.553748212251 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 -2.429231348621 -1.268022089026 -0.449436786643 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 -3.739358519869 -2.388981634078 -1.553684650538 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 C5 Shell 5 SP 6 bf 11 - 14 -0.309723054917 2.564196986598 0.865684474434 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 H6 Shell 6 S 6 bf 15 - 15 -0.350970024944 4.624965941072 0.700874617354 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 16 - 16 -0.183364523419 2.070088864109 2.883809781027 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 -0.312070670782 -2.563941073203 0.865693804037 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 -0.185205732939 -2.069937948272 2.883807549005 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 -0.355158600702 -4.624668276152 0.700876438571 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 2.386762523712 -1.446492228103 -0.466385653094 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 2.451398408048 -2.245444721422 -2.377485120844 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 3.934826656231 -2.254003002224 0.647105243273 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 2.388078679157 1.444376565627 -0.466325577178 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 2.453522585055 2.243346109134 -2.377397996105 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 3.936862134261 2.250421553426 0.647233587583 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 145.9044187748 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) = 0.217649538430E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0010 ********************************************************************** 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 -- -1.06319 -0.93590 -0.91891 -0.80177 -0.74923 Alpha occ. eigenvalues -- -0.64292 -0.61483 -0.58525 -0.50049 -0.49107 Alpha occ. eigenvalues -- -0.48825 -0.48128 -0.46643 -0.42913 -0.41532 Alpha occ. eigenvalues -- -0.39694 -0.34678 Alpha virt. eigenvalues -- 0.04909 0.11227 0.14188 0.16840 0.17050 Alpha virt. eigenvalues -- 0.18377 0.20752 0.21334 0.21555 0.23001 Alpha virt. eigenvalues -- 0.23359 0.23379 0.23737 0.23894 0.23980 Alpha virt. eigenvalues -- 0.24154 0.24908 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06319 -0.93590 -0.91891 -0.80177 -0.74923 1 1 C 1S 0.40077 -0.37840 -0.22643 -0.21699 -0.24447 2 1PX 0.09268 0.04967 -0.07844 0.15547 0.01084 3 1PY -0.09077 0.12334 -0.17261 0.18591 -0.17612 4 1PZ 0.04131 0.00851 -0.04187 0.14496 -0.00946 5 2 H 1S 0.12720 -0.15960 -0.11666 -0.14026 -0.17259 6 3 C 1S 0.40076 -0.37845 0.22635 -0.21698 0.24448 7 1PX 0.09276 0.04953 0.07830 0.15531 -0.01102 8 1PY 0.09069 -0.12334 -0.17271 -0.18607 -0.17610 9 1PZ 0.04131 0.00850 0.04187 0.14496 0.00946 10 4 H 1S 0.12720 -0.15962 0.11663 -0.14025 0.17260 11 5 C 1S 0.34997 -0.00201 -0.46392 0.37317 -0.07558 12 1PX -0.02357 0.16529 0.01918 -0.00149 0.23226 13 1PY -0.09345 0.02494 -0.03432 0.08354 -0.00117 14 1PZ -0.04735 0.01006 0.03310 0.11608 -0.00160 15 6 H 1S 0.12292 0.01037 -0.23516 0.21414 -0.03644 16 7 H 1S 0.15713 0.00840 -0.18388 0.23124 -0.02536 17 8 C 1S 0.34995 -0.00213 0.46392 0.37318 0.07556 18 1PX -0.02349 0.16527 -0.01917 -0.00157 -0.23225 19 1PY 0.09347 -0.02509 -0.03430 -0.08354 -0.00096 20 1PZ -0.04734 0.01007 -0.03309 0.11608 0.00160 21 9 H 1S 0.15713 0.00836 0.18389 0.23124 0.02534 22 10 H 1S 0.12291 0.01031 0.23516 0.21415 0.03643 23 11 C 1S 0.30616 0.43904 0.21304 -0.19112 -0.38436 24 1PX -0.06756 0.06411 -0.06066 -0.12214 -0.07156 25 1PY 0.05165 0.08885 -0.12730 -0.10671 0.21086 26 1PZ 0.02125 -0.00739 0.02607 0.09966 0.01523 27 12 H 1S 0.12550 0.19026 0.11192 -0.11993 -0.23439 28 13 H 1S 0.11704 0.21048 0.10959 -0.08546 -0.25516 29 14 C 1S 0.30617 0.43910 -0.21292 -0.19110 0.38436 30 1PX -0.06761 0.06402 0.06057 -0.12205 0.07176 31 1PY -0.05159 -0.08887 -0.12738 0.10683 0.21079 32 1PZ 0.02125 -0.00739 -0.02608 0.09966 -0.01522 33 15 H 1S 0.12550 0.19029 -0.11187 -0.11992 0.23440 34 16 H 1S 0.11704 0.21051 -0.10953 -0.08545 0.25516 6 7 8 9 10 O O O O O Eigenvalues -- -0.64292 -0.61483 -0.58525 -0.50049 -0.49107 1 1 C 1S 0.28119 0.02042 0.02155 -0.02190 -0.01210 2 1PX -0.09299 -0.21505 -0.24446 0.05247 0.06839 3 1PY 0.18850 0.27157 -0.08518 0.21736 -0.34985 4 1PZ -0.10465 -0.20200 -0.02280 -0.22134 -0.17001 5 2 H 1S 0.27895 0.26989 0.09228 0.14084 -0.12189 6 3 C 1S -0.28119 0.02043 0.02154 -0.02190 -0.01211 7 1PX 0.09316 -0.21530 -0.24438 0.05225 0.06873 8 1PY 0.18841 -0.27137 0.08541 -0.21742 0.34978 9 1PZ 0.10464 -0.20200 -0.02280 -0.22135 -0.17001 10 4 H 1S -0.27894 0.26990 0.09228 0.14084 -0.12191 11 5 C 1S -0.22663 0.05156 -0.02341 0.02514 0.01828 12 1PX -0.09505 -0.00545 0.08453 0.14063 0.32621 13 1PY -0.10639 0.34736 0.02977 -0.08027 0.07872 14 1PZ -0.23987 -0.08770 0.27048 -0.21967 -0.13650 15 6 H 1S -0.16395 0.26082 -0.00655 -0.03531 0.07538 16 7 H 1S -0.23287 -0.08843 0.17588 -0.12519 -0.09385 17 8 C 1S 0.22663 0.05156 -0.02341 0.02513 0.01829 18 1PX 0.09496 -0.00577 0.08452 0.14069 0.32612 19 1PY -0.10648 -0.34735 -0.02984 0.08006 -0.07901 20 1PZ 0.23987 -0.08771 0.27047 -0.21968 -0.13651 21 9 H 1S 0.23287 -0.08843 0.17587 -0.12521 -0.09385 22 10 H 1S 0.16396 0.26082 -0.00655 -0.03525 0.07539 23 11 C 1S -0.15646 -0.00215 0.00140 0.05796 -0.01935 24 1PX -0.07333 0.08087 0.24649 -0.24966 -0.15947 25 1PY 0.07508 -0.16703 -0.00846 0.25253 -0.37357 26 1PZ 0.09830 -0.10189 0.36329 0.30386 0.11740 27 12 H 1S -0.15410 0.10933 -0.21947 -0.25145 0.01508 28 13 H 1S -0.09342 0.04766 0.26418 -0.06027 0.05986 29 14 C 1S 0.15646 -0.00216 0.00139 0.05797 -0.01935 30 1PX 0.07341 0.08102 0.24650 -0.24992 -0.15914 31 1PY 0.07501 0.16696 0.00822 -0.25231 0.37371 32 1PZ -0.09830 -0.10189 0.36330 0.30387 0.11743 33 15 H 1S 0.15410 0.10933 -0.21947 -0.25147 0.01506 34 16 H 1S 0.09342 0.04765 0.26418 -0.06027 0.05987 11 12 13 14 15 O O O O O Eigenvalues -- -0.48825 -0.48128 -0.46643 -0.42913 -0.41532 1 1 C 1S -0.06345 -0.09054 -0.00070 -0.00936 0.00989 2 1PX -0.25838 0.00099 -0.29370 -0.00298 0.15932 3 1PY -0.11123 -0.02830 0.02103 0.28842 0.00741 4 1PZ -0.15419 -0.05781 -0.17090 -0.05408 0.03993 5 2 H 1S 0.10426 -0.04077 0.23295 0.15691 -0.09980 6 3 C 1S -0.06345 0.09053 0.00069 -0.00936 -0.00989 7 1PX -0.25831 -0.00102 0.29372 -0.00327 -0.15932 8 1PY 0.11146 -0.02832 0.02072 -0.28842 0.00759 9 1PZ -0.15420 0.05778 0.17087 -0.05408 -0.03989 10 4 H 1S 0.10428 0.04078 -0.23292 0.15692 0.09977 11 5 C 1S 0.00874 -0.00980 -0.09447 0.00227 0.04704 12 1PX 0.23575 0.02133 0.08867 0.05021 0.05806 13 1PY -0.00837 0.40196 0.29298 -0.34530 -0.03412 14 1PZ 0.27624 -0.27067 0.20335 0.03887 -0.32989 15 6 H 1S -0.02028 0.32162 0.16390 -0.28545 0.02034 16 7 H 1S 0.22771 -0.25604 0.05192 0.11592 -0.21580 17 8 C 1S 0.00873 0.00980 0.09447 0.00226 -0.04704 18 1PX 0.23576 -0.02093 -0.08840 0.05049 -0.05811 19 1PY 0.00813 0.40199 0.29307 0.34523 -0.03412 20 1PZ 0.27627 0.27065 -0.20334 0.03893 0.32987 21 9 H 1S 0.22772 0.25603 -0.05191 0.11595 0.21577 22 10 H 1S -0.02026 -0.32163 -0.16392 -0.28544 -0.02030 23 11 C 1S 0.03109 0.04691 0.02242 -0.02331 -0.00467 24 1PX -0.26173 0.09027 -0.23084 -0.05803 0.01086 25 1PY 0.15398 0.00354 0.00425 -0.38623 0.00652 26 1PZ -0.18206 0.18804 -0.19445 -0.00557 -0.41006 27 12 H 1S 0.09475 -0.10838 0.14411 0.11200 0.31291 28 13 H 1S -0.25015 0.15543 -0.20957 0.07301 -0.18469 29 14 C 1S 0.03109 -0.04690 -0.02241 -0.02330 0.00467 30 1PX -0.26188 -0.09030 0.23081 -0.05770 -0.01083 31 1PY -0.15374 0.00361 0.00400 0.38629 0.00648 32 1PZ -0.18206 -0.18800 0.19446 -0.00549 0.41007 33 15 H 1S 0.09473 0.10835 -0.14412 0.11195 -0.31293 34 16 H 1S -0.25015 -0.15544 0.20955 0.07303 0.18470 16 17 18 19 20 O O V V V Eigenvalues -- -0.39694 -0.34678 0.04909 0.11227 0.14188 1 1 C 1S 0.00576 0.01351 -0.02995 0.02055 -0.05246 2 1PX 0.15651 -0.37574 0.39037 0.01443 0.05170 3 1PY 0.01938 0.03596 -0.02391 0.03045 -0.01755 4 1PZ 0.20380 0.50587 -0.54332 0.08957 -0.17389 5 2 H 1S -0.17735 0.00455 0.02436 0.05915 -0.01364 6 3 C 1S -0.00576 0.01351 0.02995 0.02057 0.05245 7 1PX -0.15647 -0.37576 -0.39038 0.01437 -0.05173 8 1PY 0.01951 -0.03560 -0.02353 -0.03046 -0.01749 9 1PZ -0.20385 0.50587 0.54332 0.08963 0.17387 10 4 H 1S 0.17736 0.00455 -0.02436 0.05915 0.01363 11 5 C 1S -0.03895 -0.00201 0.03339 0.15057 -0.12574 12 1PX -0.43396 0.08945 0.02397 0.43683 -0.39349 13 1PY 0.10166 -0.00170 -0.03099 -0.12966 0.12502 14 1PZ 0.04292 -0.13887 -0.02175 -0.18786 0.15977 15 6 H 1S 0.06741 0.00634 -0.00838 0.00279 -0.03551 16 7 H 1S -0.03037 -0.13752 0.09233 0.01646 -0.00237 17 8 C 1S 0.03895 -0.00200 -0.03340 0.15060 0.12571 18 1PX 0.43407 0.08947 -0.02400 0.43704 0.39350 19 1PY 0.10128 0.00162 -0.03098 0.12930 0.12464 20 1PZ -0.04293 -0.13889 0.02176 -0.18791 -0.15974 21 9 H 1S 0.03038 -0.13752 -0.09233 0.01646 0.00237 22 10 H 1S -0.06742 0.00634 0.00838 0.00279 0.03550 23 11 C 1S 0.02664 0.06924 0.06481 -0.14513 -0.10559 24 1PX -0.38514 -0.19515 -0.15236 0.37882 0.37030 25 1PY -0.02055 -0.07018 -0.07122 0.11370 0.26288 26 1PZ 0.07589 0.08068 0.07132 -0.18570 -0.18179 27 12 H 1S -0.04582 -0.00843 -0.00912 -0.06498 0.01600 28 13 H 1S -0.19311 -0.02832 -0.03144 -0.06949 0.01002 29 14 C 1S -0.02664 0.06923 -0.06481 -0.14509 0.10563 30 1PX 0.38511 -0.19506 0.15228 0.37863 -0.37016 31 1PY -0.02088 0.07035 -0.07135 -0.11401 0.26323 32 1PZ -0.07588 0.08066 -0.07131 -0.18565 0.18183 33 15 H 1S 0.04583 -0.00843 0.00912 -0.06499 -0.01599 34 16 H 1S 0.19311 -0.02832 0.03144 -0.06949 -0.00999 21 22 23 24 25 V V V V V Eigenvalues -- 0.16840 0.17050 0.18377 0.20752 0.21334 1 1 C 1S 0.07553 0.18214 0.11995 -0.04531 -0.16171 2 1PX 0.10938 0.34221 0.22695 -0.03014 0.05302 3 1PY 0.16401 0.13725 0.37192 -0.03048 -0.10731 4 1PZ 0.06788 0.21097 0.08074 -0.03226 0.03543 5 2 H 1S -0.06199 0.14794 -0.14575 0.01576 0.23570 6 3 C 1S -0.07540 0.18218 -0.11995 -0.04533 -0.16178 7 1PX -0.10899 0.34215 -0.22662 -0.03013 0.05307 8 1PY 0.16401 -0.13767 0.37214 0.03048 0.10719 9 1PZ -0.06773 0.21101 -0.08075 -0.03227 0.03541 10 4 H 1S 0.06209 0.14790 0.14574 0.01575 0.23568 11 5 C 1S -0.02607 -0.21756 -0.17258 0.05670 0.01778 12 1PX 0.18502 0.25418 0.18576 -0.04048 -0.02609 13 1PY 0.10434 0.21388 0.22545 -0.14493 -0.32103 14 1PZ 0.02808 0.29184 0.21823 0.06713 0.20342 15 6 H 1S -0.12215 -0.01527 -0.07358 0.11320 0.32648 16 7 H 1S 0.02210 -0.09604 -0.04580 -0.14990 -0.29313 17 8 C 1S 0.02593 -0.21757 0.17258 0.05670 0.01781 18 1PX -0.18473 0.25413 -0.18558 -0.04035 -0.02583 19 1PY 0.10436 -0.21417 0.22561 0.14493 0.32098 20 1PZ -0.02788 0.29184 -0.21823 0.06709 0.20333 21 9 H 1S -0.02217 -0.09601 0.04580 -0.14986 -0.29304 22 10 H 1S 0.12214 -0.01536 0.07358 0.11315 0.32638 23 11 C 1S 0.27959 0.03236 -0.15988 -0.00070 -0.05800 24 1PX -0.11485 -0.04613 0.08415 0.19915 -0.07704 25 1PY 0.53373 -0.01455 -0.23751 -0.00788 0.01871 26 1PZ 0.05387 0.06210 -0.07505 0.36221 -0.13087 27 12 H 1S 0.04713 0.04513 -0.04825 0.35659 -0.07423 28 13 H 1S 0.06125 -0.05281 0.02728 -0.36204 0.18053 29 14 C 1S -0.27957 0.03256 0.15988 -0.00071 -0.05801 30 1PX 0.11533 -0.04621 -0.08438 0.19916 -0.07704 31 1PY 0.53363 0.01423 -0.23743 0.00770 -0.01861 32 1PZ -0.05380 0.06214 0.07504 0.36225 -0.13085 33 15 H 1S -0.04711 0.04517 0.04826 0.35663 -0.07420 34 16 H 1S -0.06130 -0.05278 -0.02728 -0.36208 0.18051 26 27 28 29 30 V V V V V Eigenvalues -- 0.21555 0.23001 0.23359 0.23379 0.23737 1 1 C 1S -0.23220 -0.37549 -0.06029 -0.17712 -0.27737 2 1PX -0.16497 0.07904 0.07780 0.14080 0.12726 3 1PY 0.22838 0.15873 -0.03318 0.05645 -0.24533 4 1PZ -0.04990 0.05837 0.08508 0.10415 0.11478 5 2 H 1S -0.06428 0.27686 0.13434 0.23048 0.43181 6 3 C 1S 0.23214 0.37551 -0.06057 0.17702 -0.27736 7 1PX 0.16520 -0.07890 0.07805 -0.14062 0.12746 8 1PY 0.22827 0.15879 0.03302 0.05663 0.24521 9 1PZ 0.04990 -0.05838 0.08524 -0.10401 0.11477 10 4 H 1S 0.06438 -0.27688 0.13471 -0.23027 0.43178 11 5 C 1S 0.10161 0.18918 -0.34557 0.05218 0.11989 12 1PX -0.08499 -0.04874 0.00421 0.03378 -0.11335 13 1PY 0.21607 -0.02903 -0.08576 -0.02656 0.15902 14 1PZ -0.28587 0.08465 -0.24950 0.13382 -0.10387 15 6 H 1S -0.32853 -0.09934 0.26851 -0.00186 -0.22729 16 7 H 1S 0.28167 -0.21963 0.38265 -0.16807 0.05259 17 8 C 1S -0.10160 -0.18919 -0.34548 -0.05274 0.11989 18 1PX 0.08517 0.04872 0.00433 -0.03380 -0.11349 19 1PY 0.21611 -0.02908 0.08580 -0.02639 -0.15892 20 1PZ 0.28594 -0.08465 -0.24928 -0.13422 -0.10388 21 9 H 1S -0.28178 0.21964 0.38237 0.16868 0.05261 22 10 H 1S 0.32865 0.09934 0.26849 0.00230 -0.22729 23 11 C 1S -0.02271 -0.01909 -0.11428 0.10029 0.09275 24 1PX 0.02702 -0.15828 -0.05519 0.21920 0.04973 25 1PY -0.07274 0.01240 0.05768 -0.02241 -0.05239 26 1PZ 0.08729 -0.20539 0.08884 0.31323 0.01623 27 12 H 1S 0.07594 -0.16356 0.15475 0.18515 -0.06158 28 13 H 1S -0.08261 0.22072 0.07196 -0.37398 -0.10704 29 14 C 1S 0.02269 0.01907 -0.11414 -0.10047 0.09278 30 1PX -0.02708 0.15827 -0.05490 -0.21929 0.04980 31 1PY -0.07272 0.01224 -0.05760 -0.02228 0.05235 32 1PZ -0.08728 0.20537 0.08936 -0.31308 0.01623 33 15 H 1S -0.07591 0.16356 0.15507 -0.18489 -0.06161 34 16 H 1S 0.08261 -0.22069 0.07137 0.37407 -0.10707 31 32 33 34 V V V V Eigenvalues -- 0.23894 0.23980 0.24154 0.24908 1 1 C 1S 0.04029 -0.02989 -0.17192 0.14288 2 1PX -0.04307 -0.00808 -0.19336 -0.19473 3 1PY -0.01834 -0.03146 0.39160 -0.04063 4 1PZ -0.01748 0.01090 -0.15381 -0.18517 5 2 H 1S -0.05170 0.03719 -0.23897 -0.24887 6 3 C 1S -0.04033 -0.02985 0.17191 -0.14288 7 1PX 0.04305 -0.00809 0.19373 0.19469 8 1PY -0.01833 0.03149 0.39143 -0.04081 9 1PZ 0.01749 0.01089 0.15381 0.18517 10 4 H 1S 0.05177 0.03715 0.23898 0.24887 11 5 C 1S 0.04155 0.16338 -0.05943 0.33683 12 1PX 0.02333 0.04439 -0.03060 -0.01856 13 1PY 0.02436 0.10455 -0.31248 0.06168 14 1PZ -0.02243 0.00007 0.02100 0.18406 15 6 H 1S -0.05786 -0.19653 0.29444 -0.22733 16 7 H 1S -0.01273 -0.08599 -0.04479 -0.35544 17 8 C 1S -0.04137 0.16343 0.05943 -0.33684 18 1PX -0.02327 0.04431 0.03032 0.01861 19 1PY 0.02426 -0.10462 -0.31252 0.06167 20 1PZ 0.02242 0.00005 -0.02100 -0.18407 21 9 H 1S 0.01264 -0.08600 0.04479 0.35545 22 10 H 1S 0.05764 -0.19660 -0.29446 0.22734 23 11 C 1S 0.38110 -0.34628 0.05267 -0.02866 24 1PX 0.14093 -0.12125 0.00893 -0.03872 25 1PY -0.09620 0.22215 0.04749 -0.01611 26 1PZ -0.19978 0.08090 0.03050 0.08345 27 12 H 1S -0.44697 0.34916 0.00661 0.06825 28 13 H 1S -0.26818 0.31447 -0.03983 -0.00923 29 14 C 1S -0.38141 -0.34593 -0.05266 0.02866 30 1PX -0.14113 -0.12133 -0.00888 0.03870 31 1PY -0.09628 -0.22195 0.04751 -0.01615 32 1PZ 0.19984 0.08068 -0.03051 -0.08345 33 15 H 1S 0.44728 0.34873 -0.00662 -0.06825 34 16 H 1S 0.26847 0.31423 0.03982 0.00923 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11024 2 1PX -0.04824 1.01535 3 1PY 0.04503 -0.03400 1.00706 4 1PZ -0.01884 0.00760 -0.01220 1.02617 5 2 H 1S 0.57648 -0.51876 0.44039 -0.41205 0.86287 6 3 C 1S 0.31658 -0.01445 -0.50646 0.02403 -0.01776 7 1PX -0.01398 0.41113 -0.00305 -0.39763 0.00429 8 1PY 0.50647 0.00209 -0.61498 -0.02158 -0.02046 9 1PZ 0.02402 -0.39762 0.02198 0.67228 -0.01103 10 4 H 1S -0.01776 0.00431 0.02046 -0.01103 -0.01128 11 5 C 1S 0.24041 0.34365 0.20119 0.20400 -0.01724 12 1PX -0.36595 -0.30704 -0.29472 -0.35315 0.02437 13 1PY -0.22189 -0.26802 -0.08448 -0.16053 0.00944 14 1PZ -0.22089 -0.31884 -0.16913 -0.03283 0.02114 15 6 H 1S -0.00926 -0.00602 -0.00133 -0.00853 -0.01645 16 7 H 1S 0.00255 -0.02476 -0.00398 0.02017 0.04803 17 8 C 1S -0.00347 0.00052 0.00693 -0.01401 0.04456 18 1PX 0.00109 -0.00772 -0.01933 0.02913 -0.06407 19 1PY -0.01094 0.01760 0.01477 -0.00493 0.03766 20 1PZ -0.00808 0.02573 -0.00781 -0.03365 -0.03171 21 9 H 1S -0.01017 0.05056 0.00218 -0.07355 0.00675 22 10 H 1S 0.04114 -0.00308 -0.04894 0.01027 -0.01272 23 11 C 1S -0.01251 -0.04223 0.00571 0.04166 0.00508 24 1PX 0.00905 0.07509 -0.01272 -0.09539 -0.00277 25 1PY -0.00692 0.01580 -0.01009 -0.03753 0.00193 26 1PZ -0.00488 -0.03253 0.00792 0.03893 0.00235 27 12 H 1S 0.00230 0.00405 0.00027 -0.00210 0.00227 28 13 H 1S 0.00461 0.01711 -0.00359 -0.02050 0.00541 29 14 C 1S -0.00290 -0.00447 0.00148 0.00248 0.01747 30 1PX 0.00712 -0.00548 0.00942 0.03640 -0.03774 31 1PY -0.00105 -0.00830 0.00461 -0.00001 0.01105 32 1PZ 0.00509 -0.00380 0.00648 -0.00084 0.01737 33 15 H 1S -0.00243 -0.00899 -0.00153 0.00413 0.00503 34 16 H 1S 0.02684 0.01959 0.01841 0.02871 -0.00550 6 7 8 9 10 6 3 C 1S 1.11024 7 1PX -0.04829 1.01541 8 1PY -0.04499 0.03399 1.00700 9 1PZ -0.01884 0.00761 0.01219 1.02618 10 4 H 1S 0.57648 -0.51917 -0.43992 -0.41204 0.86287 11 5 C 1S -0.00347 0.00052 -0.00693 -0.01401 0.04456 12 1PX 0.00110 -0.00771 0.01935 0.02913 -0.06411 13 1PY 0.01094 -0.01758 0.01477 0.00490 -0.03760 14 1PZ -0.00808 0.02573 0.00778 -0.03365 -0.03171 15 6 H 1S 0.04114 -0.00303 0.04894 0.01026 -0.01272 16 7 H 1S -0.01017 0.05056 -0.00223 -0.07355 0.00675 17 8 C 1S 0.24042 0.34347 -0.20150 0.20400 -0.01724 18 1PX -0.36575 -0.30653 0.29493 -0.35301 0.02436 19 1PY 0.22222 0.26822 -0.08499 0.16085 -0.00946 20 1PZ -0.22089 -0.31868 0.16941 -0.03282 0.02114 21 9 H 1S 0.00255 -0.02476 0.00400 0.02017 0.04803 22 10 H 1S -0.00926 -0.00602 0.00134 -0.00853 -0.01645 23 11 C 1S -0.00290 -0.00447 -0.00148 0.00248 0.01747 24 1PX 0.00712 -0.00548 -0.00941 0.03640 -0.03775 25 1PY 0.00105 0.00831 0.00461 -0.00002 -0.01101 26 1PZ 0.00509 -0.00381 -0.00647 -0.00084 0.01737 27 12 H 1S -0.00243 -0.00899 0.00154 0.00413 0.00503 28 13 H 1S 0.02684 0.01958 -0.01843 0.02870 -0.00550 29 14 C 1S -0.01251 -0.04223 -0.00567 0.04166 0.00508 30 1PX 0.00906 0.07509 0.01264 -0.09535 -0.00277 31 1PY 0.00691 -0.01587 -0.01008 0.03761 -0.00193 32 1PZ -0.00488 -0.03253 -0.00789 0.03893 0.00235 33 15 H 1S 0.00230 0.00405 -0.00027 -0.00210 0.00227 34 16 H 1S 0.00461 0.01711 0.00357 -0.02050 0.00541 11 12 13 14 15 11 5 C 1S 1.10208 12 1PX 0.01247 0.98140 13 1PY 0.03428 -0.00122 1.08245 14 1PZ 0.03204 0.00546 -0.05174 1.08917 15 6 H 1S 0.52973 -0.01293 0.82714 -0.10311 0.87355 16 7 H 1S 0.51778 0.04837 -0.22399 0.80238 0.01108 17 8 C 1S -0.03810 -0.01213 0.02254 0.01051 0.01493 18 1PX -0.01215 -0.07206 0.00828 0.01530 0.00337 19 1PY -0.02253 -0.00822 0.00320 0.01491 0.00894 20 1PZ 0.01051 0.01529 -0.01492 -0.04646 0.00060 21 9 H 1S 0.00323 -0.00171 -0.01474 0.00419 0.00278 22 10 H 1S 0.01493 0.00336 -0.00894 0.00060 -0.00154 23 11 C 1S -0.00436 0.00160 0.01047 -0.00796 0.02732 24 1PX 0.00887 0.00394 0.00456 0.00522 -0.00508 25 1PY -0.00686 -0.02550 0.01843 0.01105 0.04209 26 1PZ -0.00468 -0.00168 -0.00263 -0.00290 0.00283 27 12 H 1S 0.01856 0.03431 -0.01497 -0.01505 -0.00547 28 13 H 1S 0.01852 0.03395 -0.01541 -0.01787 -0.00526 29 14 C 1S 0.14819 0.31826 -0.14183 -0.16692 -0.01279 30 1PX -0.33747 -0.54950 0.24809 0.30826 0.01748 31 1PY 0.11431 0.22254 -0.03271 -0.11404 0.00000 32 1PZ 0.16029 0.29946 -0.11843 -0.10432 -0.00748 33 15 H 1S -0.00016 -0.00920 0.00043 0.00700 -0.00358 34 16 H 1S -0.00842 -0.00416 0.00766 0.00455 0.00386 16 17 18 19 20 16 7 H 1S 0.86018 17 8 C 1S 0.00323 1.10209 18 1PX -0.00170 0.01244 0.98140 19 1PY 0.01474 -0.03429 0.00131 1.08245 20 1PZ 0.00419 0.03204 0.00551 0.05174 1.08917 21 9 H 1S 0.04251 0.51778 0.04860 0.22394 0.80238 22 10 H 1S 0.00278 0.52973 -0.01367 -0.82712 -0.10311 23 11 C 1S -0.01238 0.14818 0.31837 0.14154 -0.16692 24 1PX 0.01783 -0.33756 -0.54992 -0.24763 0.30838 25 1PY -0.00007 -0.11400 -0.22208 -0.03229 0.11377 26 1PZ -0.00631 0.16029 0.29958 0.11816 -0.10434 27 12 H 1S 0.00289 -0.00016 -0.00921 -0.00042 0.00700 28 13 H 1S 0.00618 -0.00842 -0.00417 -0.00766 0.00455 29 14 C 1S 0.00215 -0.00436 0.00159 -0.01047 -0.00796 30 1PX 0.00060 0.00888 0.00397 -0.00454 0.00521 31 1PY -0.00345 0.00686 0.02551 0.01841 -0.01105 32 1PZ -0.00581 -0.00468 -0.00168 0.00263 -0.00290 33 15 H 1S 0.04150 0.01856 0.03433 0.01494 -0.01506 34 16 H 1S -0.00631 0.01852 0.03396 0.01537 -0.01787 21 22 23 24 25 21 9 H 1S 0.86018 22 10 H 1S 0.01108 0.87355 23 11 C 1S 0.00215 -0.01279 1.10820 24 1PX 0.00060 0.01748 0.02820 1.02534 25 1PY 0.00345 -0.00002 -0.02773 -0.02713 0.99571 26 1PZ -0.00580 -0.00748 -0.01389 0.04634 0.01592 27 12 H 1S 0.04150 -0.00358 0.52546 0.00622 -0.29892 28 13 H 1S -0.00631 0.00386 0.52619 0.62099 -0.30197 29 14 C 1S -0.01238 0.02732 0.22416 -0.03103 0.45316 30 1PX 0.01783 -0.00512 -0.03144 0.12911 -0.00560 31 1PY 0.00005 -0.04208 -0.45314 0.00483 -0.72851 32 1PZ -0.00631 0.00283 0.01523 -0.02688 0.00434 33 15 H 1S 0.00289 -0.00547 -0.00854 0.00912 -0.01078 34 16 H 1S 0.00618 -0.00526 -0.01115 0.00804 -0.01263 26 27 28 29 30 26 1PZ 1.11251 27 12 H 1S -0.78150 0.87049 28 13 H 1S 0.47188 0.00693 0.87722 29 14 C 1S 0.01525 -0.00854 -0.01115 1.10819 30 1PX -0.02688 0.00913 0.00805 0.02823 1.02539 31 1PY -0.00435 0.01077 0.01262 0.02771 0.02710 32 1PZ 0.08190 0.00249 -0.01148 -0.01389 0.04633 33 15 H 1S 0.00248 -0.02447 0.04504 0.52545 0.00653 34 16 H 1S -0.01148 0.04504 -0.02404 0.52619 0.62126 31 32 33 34 31 1PY 0.99567 32 1PZ -0.01597 1.11251 33 15 H 1S 0.29894 -0.78149 0.87049 34 16 H 1S 0.30138 0.47191 0.00693 0.87722 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11024 2 1PX 0.00000 1.01535 3 1PY 0.00000 0.00000 1.00706 4 1PZ 0.00000 0.00000 0.00000 1.02617 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86287 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 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 C 1S 1.11024 7 1PX 0.00000 1.01541 8 1PY 0.00000 0.00000 1.00700 9 1PZ 0.00000 0.00000 0.00000 1.02618 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86287 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 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 C 1S 1.10208 12 1PX 0.00000 0.98140 13 1PY 0.00000 0.00000 1.08245 14 1PZ 0.00000 0.00000 0.00000 1.08917 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.87355 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 0.86018 17 8 C 1S 0.00000 1.10209 18 1PX 0.00000 0.00000 0.98140 19 1PY 0.00000 0.00000 0.00000 1.08245 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.08917 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 0.86018 22 10 H 1S 0.00000 0.87355 23 11 C 1S 0.00000 0.00000 1.10820 24 1PX 0.00000 0.00000 0.00000 1.02534 25 1PY 0.00000 0.00000 0.00000 0.00000 0.99571 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 1.11251 27 12 H 1S 0.00000 0.87049 28 13 H 1S 0.00000 0.00000 0.87722 29 14 C 1S 0.00000 0.00000 0.00000 1.10819 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02539 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 0.99567 32 1PZ 0.00000 1.11251 33 15 H 1S 0.00000 0.00000 0.87049 34 16 H 1S 0.00000 0.00000 0.00000 0.87722 Gross orbital populations: 1 1 1 C 1S 1.11024 2 1PX 1.01535 3 1PY 1.00706 4 1PZ 1.02617 5 2 H 1S 0.86287 6 3 C 1S 1.11024 7 1PX 1.01541 8 1PY 1.00700 9 1PZ 1.02618 10 4 H 1S 0.86287 11 5 C 1S 1.10208 12 1PX 0.98140 13 1PY 1.08245 14 1PZ 1.08917 15 6 H 1S 0.87355 16 7 H 1S 0.86018 17 8 C 1S 1.10209 18 1PX 0.98140 19 1PY 1.08245 20 1PZ 1.08917 21 9 H 1S 0.86018 22 10 H 1S 0.87355 23 11 C 1S 1.10820 24 1PX 1.02534 25 1PY 0.99571 26 1PZ 1.11251 27 12 H 1S 0.87049 28 13 H 1S 0.87722 29 14 C 1S 1.10819 30 1PX 1.02539 31 1PY 0.99567 32 1PZ 1.11251 33 15 H 1S 0.87049 34 16 H 1S 0.87722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158827 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862872 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.158828 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862871 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.255098 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873551 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 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 C 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 0.860181 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.255099 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860181 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.873551 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.241758 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870490 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 C 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 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 0.877223 0.000000 0.000000 0.000000 14 C 0.000000 4.241760 0.000000 0.000000 15 H 0.000000 0.000000 0.870490 0.000000 16 H 0.000000 0.000000 0.000000 0.877222 Mulliken charges: 1 1 C -0.158827 2 H 0.137128 3 C -0.158828 4 H 0.137129 5 C -0.255098 6 H 0.126449 7 H 0.139819 8 C -0.255099 9 H 0.139819 10 H 0.126449 11 C -0.241758 12 H 0.129510 13 H 0.122777 14 C -0.241760 15 H 0.129510 16 H 0.122778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021699 3 C -0.021699 5 C 0.011171 8 C 0.011170 11 C 0.010529 14 C 0.010528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5954 Y= -0.0003 Z= 0.0745 Tot= 0.6001 N-N= 1.459044187748D+02 E-N=-2.500294107642D+02 KE=-2.108052274924D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.063187 -1.087546 2 O -0.935901 -0.957551 3 O -0.918906 -0.947771 4 O -0.801775 -0.817947 5 O -0.749234 -0.773237 6 O -0.642916 -0.675135 7 O -0.614825 -0.612456 8 O -0.585249 -0.587447 9 O -0.500495 -0.497998 10 O -0.491067 -0.459949 11 O -0.488254 -0.488877 12 O -0.481281 -0.508681 13 O -0.466427 -0.476785 14 O -0.429133 -0.435391 15 O -0.415316 -0.445462 16 O -0.396943 -0.402987 17 O -0.346778 -0.365042 18 V 0.049089 -0.254078 19 V 0.112267 -0.215011 20 V 0.141877 -0.188227 21 V 0.168400 -0.186582 22 V 0.170501 -0.185530 23 V 0.183768 -0.172432 24 V 0.207521 -0.238252 25 V 0.213341 -0.236124 26 V 0.215554 -0.212275 27 V 0.230008 -0.228525 28 V 0.233594 -0.238085 29 V 0.233787 -0.214120 30 V 0.237368 -0.219075 31 V 0.238941 -0.241357 32 V 0.239796 -0.235505 33 V 0.241542 -0.167675 34 V 0.249078 -0.217428 Total kinetic energy from orbitals=-2.108052274924D+01 1|1| IMPERIAL COLLEGE-CHWS-274|SP|RPM6|ZDO|C6H10|AR3015|17-Nov-2017|0| |# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Tit le Card Required||0,1|C,0,-1.243144,0.671849,-0.30317|H,0,-1.902662,1. 265497,-0.924937|C,0,-1.243454,-0.671317,-0.303161|H,0,-1.903252,-1.26 4671,-0.924912|C,0,-0.162506,1.356875,0.453647|H,0,-0.179734,2.447381, 0.365336|H,0,-0.154701,1.09543,1.523662|C,0,-0.163114,-1.356819,0.4536 44|H,0,-0.155163,-1.095378,1.523656|H,0,-0.180806,-2.447315,0.365324|C ,0,1.301683,-0.765163,-0.171271|H,0,1.391823,-1.187952,-1.179136|H,0,2 .087167,-1.192282,0.462345|C,0,1.30202,0.764619,-0.171235|H,0,1.392389 ,1.187414,-1.179081|H,0,2.087683,1.191357,0.462419||Version=EM64W-G09R evD.01|State=1-A|HF=0.021765|RMSD=3.005e-009|Dipole=0.2322798,-0.00004 34,0.0422102|PG=C01 [X(C6H10)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 11:03:33 2017.