Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7332. 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 23-Jan-2018 ****************************************** %chk=H:\Year 3\Computational Lab\Exercise 1\Transition state energy calculation final.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 -0.38194 -1.40973 0.50973 H -0.06536 -1.04002 1.48006 H -0.26984 -2.4803 0.40097 C -1.2615 -0.70365 -0.28496 H -1.84861 -1.21995 -1.04397 C -1.25914 0.70752 -0.28501 H -1.84455 1.22575 -1.04402 C -0.3772 1.41075 0.50964 H -0.06178 1.04008 1.47998 H -0.26173 2.48098 0.40085 C 1.45754 0.68872 -0.25391 H 1.98539 1.24376 0.51146 H 1.29498 1.2415 -1.17131 C 1.45543 -0.69306 -0.25428 H 1.29054 -1.2449 -1.17181 H 1.9818 -1.25022 0.51053 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381943 -1.409725 0.509730 2 1 0 -0.065360 -1.040021 1.480056 3 1 0 -0.269842 -2.480295 0.400969 4 6 0 -1.261497 -0.703645 -0.284962 5 1 0 -1.848614 -1.219952 -1.043968 6 6 0 -1.259139 0.707518 -0.285006 7 1 0 -1.844547 1.225745 -1.044017 8 6 0 -0.377196 1.410751 0.509635 9 1 0 -0.061776 1.040085 1.479978 10 1 0 -0.261731 2.480980 0.400853 11 6 0 1.457538 0.688715 -0.253912 12 1 0 1.985385 1.243755 0.511459 13 1 0 1.294980 1.241503 -1.171308 14 6 0 1.455432 -0.693060 -0.254276 15 1 0 1.290538 -1.244897 -1.171809 16 1 0 1.981803 -1.250221 0.510530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.081904 1.811251 0.000000 4 C 1.379746 2.158514 2.147176 0.000000 5 H 2.145021 3.095653 2.483713 1.089665 0.000000 6 C 2.425654 2.755802 3.407554 1.411165 2.153751 7 H 3.391024 3.830163 4.278132 2.153754 2.445700 8 C 2.820480 2.654287 3.894043 2.425705 3.391069 9 H 2.654328 2.080109 3.687903 2.755892 3.830256 10 H 3.894084 3.687911 4.961282 3.407596 4.278154 11 C 2.893145 2.883469 3.668151 3.054960 3.898441 12 H 3.556009 3.218597 4.355090 3.868966 4.815470 13 H 3.559069 3.753080 4.332725 3.332384 3.994641 14 C 2.115008 2.332616 2.569071 2.717123 3.437724 15 H 2.377380 2.985435 2.536656 2.755419 3.141853 16 H 2.369122 2.274872 2.568071 3.383866 4.133942 6 7 8 9 10 6 C 0.000000 7 H 1.089660 0.000000 8 C 1.379788 2.145036 0.000000 9 H 2.158575 3.095689 1.085564 0.000000 10 H 2.147183 2.483661 1.081922 1.811262 0.000000 11 C 2.716920 3.437504 2.114377 2.331984 2.568427 12 H 3.383614 4.133789 2.368476 2.273847 2.567584 13 H 2.755757 3.142146 2.377054 2.985075 2.536009 14 C 3.054744 3.898123 2.892768 2.883288 3.667748 15 H 3.331546 3.993640 3.558238 3.752582 4.331855 16 H 3.869021 4.815390 3.556072 3.218936 4.355150 11 12 13 14 15 11 C 0.000000 12 H 1.082813 0.000000 13 H 1.083335 1.818892 0.000000 14 C 1.381777 2.149059 2.146911 0.000000 15 H 2.146923 3.083763 2.486404 1.083319 0.000000 16 H 2.149116 2.493979 3.083666 1.082785 1.818829 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381943 -1.409725 0.509730 2 1 0 -0.065360 -1.040021 1.480056 3 1 0 -0.269841 -2.480295 0.400969 4 6 0 -1.261497 -0.703646 -0.284962 5 1 0 -1.848614 -1.219953 -1.043968 6 6 0 -1.259139 0.707517 -0.285006 7 1 0 -1.844548 1.225744 -1.044017 8 6 0 -0.377197 1.410751 0.509635 9 1 0 -0.061777 1.040085 1.479978 10 1 0 -0.261732 2.480980 0.400853 11 6 0 1.457538 0.688715 -0.253912 12 1 0 1.985384 1.243756 0.511459 13 1 0 1.294979 1.241503 -1.171308 14 6 0 1.455432 -0.693060 -0.254276 15 1 0 1.290538 -1.244897 -1.171809 16 1 0 1.981803 -1.250220 0.510530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992876 3.8661829 2.4556205 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.721766875291 -2.663994700823 0.963250224959 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 -0.123511979593 -1.965355157134 2.796900624577 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 -0.509925896602 -4.687078724240 0.757721721020 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 -2.383883575056 -1.329697521521 -0.538500015036 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 -3.493373532279 -2.305376784968 -1.972813488253 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 -2.379428641463 1.337014079079 -0.538583162986 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 -3.485689819618 2.316320752050 -1.972906084834 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 -0.712798425230 2.665932507054 0.963070700976 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 -0.116740735057 1.965475512881 2.796753225939 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 -0.494601986512 4.688372301673 0.757502512789 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 2.754346893911 1.301483561951 -0.479824018610 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 3.751832754676 2.350357543996 0.966517561443 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 2.447156385561 2.346101371622 -2.213451214015 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 2.750368149632 -1.309692766870 -0.480511878923 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 2.438764055615 -2.352513688460 -2.214397966808 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 3.745065594791 -2.362574080635 0.964762005865 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 144.0479522284 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) = 0.112860270287 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 -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46107 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75186 1 1 C 1S 0.34933 -0.08977 -0.47051 0.36872 0.04115 2 1PX -0.04129 0.11782 0.05593 0.05832 -0.16480 3 1PY 0.09853 -0.04003 0.01105 -0.08502 0.02338 4 1PZ -0.05782 0.03555 0.05754 0.12100 -0.05080 5 2 H 1S 0.16155 -0.00788 -0.17523 0.23629 -0.03415 6 3 H 1S 0.12143 -0.01649 -0.22678 0.21654 -0.00747 7 4 C 1S 0.42068 -0.30438 -0.28761 -0.26951 0.18342 8 1PX 0.08931 0.01564 -0.08281 0.14957 -0.01633 9 1PY 0.06835 -0.06931 0.20481 -0.20422 -0.12107 10 1PZ 0.05898 -0.01167 -0.06468 0.17737 0.00858 11 5 H 1S 0.13868 -0.12379 -0.13508 -0.18301 0.11928 12 6 C 1S 0.42071 -0.30389 0.28803 -0.26971 -0.18319 13 1PX 0.08910 0.01603 0.08345 0.15024 0.01571 14 1PY -0.06863 0.06961 0.20445 0.20360 -0.12134 15 1PZ 0.05899 -0.01155 0.06468 0.17733 -0.00882 16 7 H 1S 0.13869 -0.12357 0.13527 -0.18312 -0.11907 17 8 C 1S 0.34943 -0.08888 0.47065 0.36858 -0.04155 18 1PX -0.04158 0.11793 -0.05607 0.05873 0.16492 19 1PY -0.09838 0.03965 0.01120 0.08484 0.02280 20 1PZ -0.05782 0.03545 -0.05757 0.12104 0.05068 21 9 H 1S 0.16160 -0.00752 0.17525 0.23627 0.03392 22 10 H 1S 0.12148 -0.01607 0.22682 0.21648 0.00726 23 11 C 1S 0.27714 0.50623 0.11890 -0.12793 0.40898 24 1PX -0.04605 0.04457 -0.03277 -0.05726 0.03738 25 1PY -0.06277 -0.14398 0.08541 0.08342 0.27831 26 1PZ 0.01258 -0.00509 0.01098 0.06226 -0.00309 27 12 H 1S 0.11329 0.21073 0.07918 -0.01888 0.28967 28 13 H 1S 0.11895 0.19668 0.08190 -0.05935 0.27192 29 14 C 1S 0.27706 0.50601 -0.11990 -0.12834 -0.40892 30 1PX -0.04583 0.04505 0.03288 -0.05751 -0.03642 31 1PY 0.06295 0.14400 0.08498 -0.08299 0.27849 32 1PZ 0.01260 -0.00504 -0.01091 0.06220 0.00321 33 15 H 1S 0.11893 0.19651 -0.08230 -0.05960 -0.27190 34 16 H 1S 0.11323 0.21058 -0.07958 -0.01919 -0.28968 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 1 1 C 1S 0.23981 0.06013 -0.00923 -0.00424 0.02873 2 1PX 0.14974 -0.01611 0.08310 0.24094 0.00987 3 1PY -0.11941 -0.34619 -0.09901 -0.04841 -0.04955 4 1PZ 0.25295 -0.15538 0.15873 0.30665 0.14796 5 2 H 1S 0.24388 -0.14810 0.10458 0.23680 0.10525 6 3 H 1S 0.18745 0.26312 0.05784 0.03521 0.03425 7 4 C 1S -0.28056 0.00138 0.02501 -0.01988 -0.01982 8 1PX 0.07075 -0.13067 -0.20763 -0.18587 -0.14067 9 1PY 0.16648 -0.29704 0.03832 0.28644 -0.05493 10 1PZ 0.11739 -0.23155 -0.13245 -0.16008 -0.07106 11 5 H 1S -0.25958 0.24386 0.13837 0.04716 0.10241 12 6 C 1S 0.28057 0.00134 0.02511 -0.01989 -0.01975 13 1PX -0.07020 -0.12968 -0.20781 -0.18685 -0.14016 14 1PY 0.16671 0.29744 -0.03758 -0.28582 0.05535 15 1PZ -0.11741 -0.23155 -0.13247 -0.16010 -0.07060 16 7 H 1S 0.25960 0.24383 0.13847 0.04718 0.10207 17 8 C 1S -0.23982 0.06014 -0.00929 -0.00426 0.02890 18 1PX -0.15011 -0.01498 0.08336 0.24113 0.00983 19 1PY -0.11891 0.34627 0.09864 0.04774 0.04860 20 1PZ -0.25297 -0.15540 0.15877 0.30657 0.14820 21 9 H 1S -0.24390 -0.14811 0.10461 0.23673 0.10563 22 10 H 1S -0.18743 0.26316 0.05772 0.03526 0.03362 23 11 C 1S 0.14395 0.01035 -0.00309 -0.02082 0.02203 24 1PX 0.03202 0.00570 0.20009 -0.10957 -0.11649 25 1PY 0.09362 0.09571 0.04429 0.19132 -0.56112 26 1PZ -0.04979 -0.13643 0.42620 -0.22194 -0.03017 27 12 H 1S 0.07764 -0.02132 0.28215 -0.07447 -0.25517 28 13 H 1S 0.12486 0.11924 -0.24205 0.19878 -0.17004 29 14 C 1S -0.14388 0.01039 -0.00305 -0.02077 0.02204 30 1PX -0.03166 0.00540 0.20004 -0.11023 -0.11478 31 1PY 0.09386 -0.09567 -0.04515 -0.19090 0.56147 32 1PZ 0.04969 -0.13641 0.42609 -0.22211 -0.03006 33 15 H 1S -0.12481 0.11920 -0.24201 0.19889 -0.16987 34 16 H 1S -0.07775 -0.02123 0.28212 -0.07449 -0.25531 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46107 -0.44023 -0.42925 1 1 C 1S 0.05078 0.00753 0.05258 0.00578 0.01050 2 1PX -0.08678 0.31155 -0.11708 -0.07473 -0.10592 3 1PY 0.48479 -0.04670 -0.01067 -0.32986 -0.05647 4 1PZ 0.11776 -0.22920 -0.29230 -0.03778 -0.23685 5 2 H 1S 0.18678 -0.09310 -0.19945 -0.15883 -0.18441 6 3 H 1S -0.34731 0.08527 0.05281 0.26980 0.06234 7 4 C 1S 0.06364 -0.02374 -0.06537 0.04691 -0.02036 8 1PX 0.14263 0.28748 0.24831 -0.04131 0.14740 9 1PY 0.00374 0.18438 0.02290 0.38728 -0.00591 10 1PZ 0.20138 -0.27414 0.20934 0.19851 0.13721 11 5 H 1S -0.12689 -0.05713 -0.27190 -0.22278 -0.16175 12 6 C 1S -0.06367 -0.02247 0.06579 0.04702 0.02024 13 1PX -0.14307 0.28183 -0.25394 -0.04316 -0.14707 14 1PY 0.00440 -0.18483 0.02792 -0.38712 -0.00485 15 1PZ -0.20129 -0.27837 -0.20391 0.19815 -0.13793 16 7 H 1S 0.12708 -0.05166 0.27322 -0.22222 0.16217 17 8 C 1S -0.05072 0.00644 -0.05277 0.00573 -0.01045 18 1PX 0.08813 0.31405 0.11074 -0.07348 0.10625 19 1PY 0.48460 0.04575 -0.01225 0.32996 -0.05750 20 1PZ -0.11737 -0.22361 0.29682 -0.03688 0.23684 21 9 H 1S -0.18655 -0.08936 0.20136 -0.15818 0.18479 22 10 H 1S 0.34735 0.08441 -0.05479 0.26961 -0.06285 23 11 C 1S -0.02231 -0.01010 -0.00102 0.00359 -0.00038 24 1PX -0.00023 -0.30218 0.12198 0.16813 -0.15865 25 1PY -0.00409 -0.03394 -0.00171 -0.10882 -0.00061 26 1PZ -0.04553 0.19229 0.26806 -0.04943 -0.37566 27 12 H 1S -0.03520 -0.02290 0.20573 -0.00898 -0.28241 28 13 H 1S 0.02432 -0.09388 -0.19890 -0.03113 0.27932 29 14 C 1S 0.02238 -0.01007 0.00122 0.00361 0.00034 30 1PX 0.00029 -0.30444 -0.11623 0.16858 0.15825 31 1PY -0.00295 0.03473 -0.00202 0.10833 -0.00134 32 1PZ 0.04547 0.18664 -0.27186 -0.04890 0.37577 33 15 H 1S -0.02469 -0.08955 0.20086 -0.03154 -0.27937 34 16 H 1S 0.03476 -0.02721 -0.20525 -0.00863 0.28229 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32533 0.01732 0.03066 0.09825 1 1 C 1S 0.05812 0.04362 0.08126 -0.01804 -0.04917 2 1PX 0.46871 0.02852 0.47997 0.03131 -0.34793 3 1PY 0.15987 0.03590 0.14393 -0.00615 -0.09760 4 1PZ -0.26398 0.04634 -0.28381 -0.02220 0.17997 5 2 H 1S 0.00807 0.09693 -0.01185 -0.07274 0.01730 6 3 H 1S -0.04144 -0.00814 -0.00707 -0.00185 -0.02129 7 4 C 1S 0.00036 -0.00639 0.00424 0.01679 -0.05368 8 1PX 0.21173 0.33862 -0.22838 -0.34402 0.30364 9 1PY 0.03521 0.02074 -0.04694 -0.00881 0.00237 10 1PZ -0.25856 -0.29287 0.20859 0.29294 -0.29853 11 5 H 1S 0.05381 0.00589 0.03355 -0.01091 0.00104 12 6 C 1S -0.00058 -0.00637 0.00428 -0.01677 0.05369 13 1PX -0.20149 0.34468 -0.22948 0.34307 -0.30367 14 1PY 0.03534 -0.02293 0.04777 -0.00977 0.00342 15 1PZ 0.24974 -0.30036 0.20965 -0.29210 0.29862 16 7 H 1S -0.05356 0.00744 0.03350 0.01106 -0.00102 17 8 C 1S -0.05683 0.04535 0.08120 0.01839 0.04924 18 1PX -0.46699 0.04208 0.47946 -0.02928 0.34788 19 1PY 0.16015 -0.04068 -0.14540 -0.00667 -0.09879 20 1PZ 0.26519 0.03861 -0.28382 0.02100 -0.18012 21 9 H 1S -0.00517 0.09716 -0.01212 0.07274 -0.01725 22 10 H 1S 0.04114 -0.00931 -0.00709 0.00186 0.02130 23 11 C 1S 0.02451 -0.07546 -0.04519 -0.07016 -0.05847 24 1PX 0.22490 0.47403 0.21289 0.48761 0.34857 25 1PY 0.02097 -0.10092 -0.04227 -0.07101 -0.05678 26 1PZ -0.11150 -0.18398 -0.09029 -0.19703 -0.14637 27 12 H 1S 0.05203 -0.01081 -0.04865 0.04287 -0.00091 28 13 H 1S 0.07532 -0.02465 -0.04285 0.03121 0.00193 29 14 C 1S -0.02671 -0.07466 -0.04546 0.06990 0.05838 30 1PX -0.21089 0.48069 0.21522 -0.48690 -0.34848 31 1PY 0.02451 0.09886 0.04195 -0.06941 -0.05572 32 1PZ 0.10617 -0.18747 -0.09129 0.19684 0.14645 33 15 H 1S -0.07592 -0.02233 -0.04263 -0.03127 -0.00189 34 16 H 1S -0.05234 -0.00940 -0.04847 -0.04314 0.00077 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19366 0.20969 0.21010 0.21629 1 1 C 1S 0.03950 -0.14392 -0.02897 -0.01908 0.14540 2 1PX -0.12958 0.22014 0.00094 0.00917 -0.10854 3 1PY 0.22598 -0.08954 0.00228 -0.04014 0.40399 4 1PZ -0.02690 0.31183 -0.00539 -0.01839 0.08005 5 2 H 1S -0.07524 -0.20593 0.01921 0.03896 -0.28619 6 3 H 1S 0.24685 0.04552 0.02677 -0.02806 0.29806 7 4 C 1S 0.14356 0.07202 -0.00644 0.02411 -0.24162 8 1PX -0.05611 0.29655 -0.00674 0.00114 -0.07197 9 1PY 0.56934 -0.06285 -0.03679 -0.01774 0.15094 10 1PZ -0.04730 0.29512 0.00624 0.00469 -0.06966 11 5 H 1S 0.11075 0.31074 -0.01437 -0.02098 0.16593 12 6 C 1S -0.14349 0.07224 0.00599 0.02434 -0.24235 13 1PX 0.05814 0.29684 0.00655 0.00130 -0.07281 14 1PY 0.56920 0.06167 -0.03715 0.01691 -0.15047 15 1PZ 0.04737 0.29514 -0.00640 0.00457 -0.06988 16 7 H 1S -0.11068 0.31073 0.01469 -0.02074 0.16609 17 8 C 1S -0.03956 -0.14399 0.02949 -0.01855 0.14577 18 1PX 0.13039 0.22049 -0.00113 0.00930 -0.11011 19 1PY 0.22571 0.08879 0.00158 0.04020 -0.40388 20 1PZ 0.02700 0.31193 0.00578 -0.01837 0.07975 21 9 H 1S 0.07521 -0.20601 -0.02004 0.03870 -0.28615 22 10 H 1S -0.24693 0.04565 -0.02641 -0.02860 0.29797 23 11 C 1S -0.01087 0.00311 -0.20478 -0.02709 0.01633 24 1PX 0.00026 -0.01141 0.07082 -0.17132 -0.00046 25 1PY 0.02355 0.00193 0.62764 -0.01466 0.01631 26 1PZ -0.00050 -0.00455 -0.02175 -0.39973 -0.04791 27 12 H 1S -0.00906 0.00535 -0.16974 0.41087 0.02806 28 13 H 1S -0.00329 -0.00751 -0.16306 -0.36735 -0.06367 29 14 C 1S 0.01088 0.00312 0.20546 -0.02289 0.01622 30 1PX -0.00020 -0.01142 -0.06537 -0.17283 -0.00067 31 1PY 0.02355 -0.00181 0.62729 0.02803 -0.01620 32 1PZ 0.00049 -0.00455 0.03012 -0.39886 -0.04794 33 15 H 1S 0.00326 -0.00750 0.17024 -0.36388 -0.06358 34 16 H 1S 0.00906 0.00539 0.16127 0.41398 0.02821 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22900 0.23494 0.23825 1 1 C 1S -0.21350 0.16653 0.39958 -0.00873 -0.18674 2 1PX 0.23214 0.01960 0.04576 0.01072 -0.05051 3 1PY -0.03951 0.11608 -0.14263 0.01566 0.36983 4 1PZ 0.34129 0.15114 0.14474 -0.01125 0.00746 5 2 H 1S -0.20116 -0.31406 -0.32113 -0.00283 0.02502 6 3 H 1S 0.14818 0.00188 -0.38435 0.00067 0.43435 7 4 C 1S 0.35250 -0.34021 -0.00659 -0.07392 -0.15166 8 1PX 0.24868 0.13161 -0.05816 0.04265 -0.07903 9 1PY -0.03174 -0.05546 0.03300 0.00446 -0.28400 10 1PZ 0.17397 0.15573 -0.08036 0.07047 -0.10148 11 5 H 1S -0.04842 0.39986 -0.05152 0.11435 -0.10984 12 6 C 1S -0.35221 0.33995 -0.00568 0.07410 0.15091 13 1PX -0.24858 -0.13175 -0.05848 -0.04254 0.07826 14 1PY -0.03076 -0.05517 -0.03318 0.00477 -0.28481 15 1PZ -0.17375 -0.15561 -0.08066 -0.07039 0.10182 16 7 H 1S 0.04839 -0.39955 -0.05231 -0.11447 0.11083 17 8 C 1S 0.21336 -0.16700 0.39960 0.00800 0.18658 18 1PX -0.23208 -0.01942 0.04626 -0.01073 0.05131 19 1PY -0.03813 0.11570 0.14303 0.01555 0.36966 20 1PZ -0.34127 -0.15143 0.14467 0.01108 -0.00809 21 9 H 1S 0.20142 0.31443 -0.32088 0.00342 -0.02442 22 10 H 1S -0.14870 -0.00119 -0.38479 -0.00006 -0.43425 23 11 C 1S 0.00714 -0.08932 0.09957 0.47095 0.02647 24 1PX 0.01922 -0.03850 0.02263 0.13177 -0.00507 25 1PY -0.00766 0.02387 0.06776 -0.03120 -0.04030 26 1PZ -0.00269 -0.01451 -0.01962 0.06227 -0.02912 27 12 H 1S -0.00319 0.07186 -0.07834 -0.40776 0.02347 28 13 H 1S -0.00436 0.03621 -0.10378 -0.25329 -0.01860 29 14 C 1S -0.00717 0.08912 0.09898 -0.47063 -0.02665 30 1PX -0.01922 0.03856 0.02229 -0.13183 0.00495 31 1PY -0.00758 0.02388 -0.06818 -0.03101 -0.04020 32 1PZ 0.00277 0.01465 -0.01961 -0.06236 0.02916 33 15 H 1S 0.00446 -0.03590 -0.10351 0.25287 0.01881 34 16 H 1S 0.00315 -0.07179 -0.07810 0.40750 -0.02335 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24445 0.24461 0.24927 1 1 C 1S 0.09262 0.00289 0.10169 -0.31176 2 1PX -0.12685 -0.00383 0.04634 -0.02371 3 1PY -0.14347 0.02451 0.01086 -0.08966 4 1PZ -0.22871 0.01131 0.05679 -0.17359 5 2 H 1S 0.17200 -0.01806 -0.12816 0.38447 6 3 H 1S -0.19969 0.02326 -0.06203 0.10423 7 4 C 1S -0.29803 -0.01238 0.01782 -0.06270 8 1PX 0.06855 -0.01096 -0.03839 0.19813 9 1PY 0.24365 -0.02388 -0.01455 0.05176 10 1PZ 0.12831 -0.01441 -0.02842 0.26127 11 5 H 1S 0.39649 -0.01170 -0.05119 0.28375 12 6 C 1S -0.29837 0.01295 0.01747 0.06279 13 1PX 0.06764 0.00957 -0.03874 -0.19792 14 1PY -0.24323 -0.02343 0.01549 0.05247 15 1PZ 0.12813 0.01344 -0.02898 -0.26123 16 7 H 1S 0.39631 0.00998 -0.05169 -0.28379 17 8 C 1S 0.09227 0.00063 0.10183 0.31153 18 1PX -0.12646 0.00547 0.04618 0.02343 19 1PY 0.14302 0.02416 -0.01183 -0.08972 20 1PZ -0.22853 -0.00941 0.05721 0.17352 21 9 H 1S 0.17184 0.01370 -0.12883 -0.38427 22 10 H 1S -0.19871 -0.02545 -0.06125 -0.10409 23 11 C 1S -0.04509 -0.11358 -0.35704 -0.06480 24 1PX -0.00380 0.16293 -0.05530 0.01030 25 1PY -0.03323 0.00023 -0.27280 -0.01623 26 1PZ 0.00748 0.45189 0.03979 -0.00124 27 12 H 1S 0.04081 -0.26539 0.33560 0.05608 28 13 H 1S 0.04566 0.43249 0.36678 0.05663 29 14 C 1S -0.04528 0.10142 -0.36121 0.06482 30 1PX -0.00375 -0.16492 -0.04901 -0.01036 31 1PY 0.03335 0.01022 0.27295 -0.01621 32 1PZ 0.00745 -0.45039 0.05514 0.00120 33 15 H 1S 0.04581 -0.41999 0.38159 -0.05668 34 16 H 1S 0.04106 0.27677 0.32700 -0.05607 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03114 0.98524 3 1PY -0.03054 0.00311 1.08814 4 1PZ 0.03544 0.02446 0.04788 1.07116 5 2 H 1S 0.55216 0.24756 0.30625 0.70756 0.85079 6 3 H 1S 0.55289 0.07156 -0.80683 -0.10555 -0.00635 7 4 C 1S 0.29855 -0.33365 0.25662 -0.27032 0.00167 8 1PX 0.36371 0.19740 0.34371 -0.51648 -0.02990 9 1PY -0.23944 0.30619 -0.06753 0.18156 0.00612 10 1PZ 0.25176 -0.62754 0.12865 0.07714 0.00067 11 5 H 1S -0.01270 0.01420 -0.00704 0.02011 0.07759 12 6 C 1S -0.00277 0.00239 -0.01312 -0.00891 -0.01653 13 1PX 0.00710 0.00220 0.01878 0.01477 0.03882 14 1PY 0.00747 -0.02563 0.01554 -0.00071 0.01703 15 1PZ -0.01581 0.02078 -0.00117 -0.01489 -0.03438 16 7 H 1S 0.03982 -0.05905 0.02677 -0.02000 0.00759 17 8 C 1S -0.03375 -0.04142 -0.02939 0.01850 0.00452 18 1PX -0.04130 -0.22921 -0.07181 0.12790 0.00082 19 1PY 0.02951 0.07264 0.02695 -0.04479 -0.01641 20 1PZ 0.01849 0.12806 0.04438 -0.11518 0.00243 21 9 H 1S 0.00452 0.00088 0.01641 0.00243 0.04886 22 10 H 1S 0.01343 0.01324 0.00994 -0.00218 0.00060 23 11 C 1S -0.00427 0.00869 -0.00409 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11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10058 13 1PX 0.00769 -0.05274 1.00949 14 1PY 0.01994 0.02907 -0.02697 0.99317 15 1PZ -0.01001 -0.03460 0.00518 -0.02304 1.05070 16 7 H 1S -0.01509 0.56722 -0.42496 0.38075 -0.56406 17 8 C 1S 0.03982 0.29854 0.36452 0.23823 0.25171 18 1PX -0.05915 -0.33450 0.19513 -0.30710 -0.62791 19 1PY -0.02658 -0.25554 -0.34456 -0.06542 -0.12662 20 1PZ -0.01999 -0.27029 -0.51703 -0.17982 0.07716 21 9 H 1S 0.00759 0.00167 -0.02992 -0.00602 0.00066 22 10 H 1S -0.01274 -0.01343 -0.01604 -0.00249 -0.00267 23 11 C 1S 0.00346 -0.00180 -0.02102 0.00433 0.02370 24 1PX -0.00329 0.00221 -0.00772 -0.00046 0.01325 25 1PY 0.00007 -0.00068 -0.02387 0.00603 0.02096 26 1PZ 0.00160 0.00572 -0.00270 0.00785 0.00326 27 12 H 1S 0.00247 0.00802 -0.03160 0.00801 0.03354 28 13 H 1S 0.00308 0.00072 -0.02827 0.00434 0.02083 29 14 C 1S 0.00420 -0.00625 -0.03928 0.00585 0.02946 30 1PX -0.02529 0.01330 0.21622 -0.02359 -0.17267 31 1PY -0.00138 0.00010 0.02896 -0.00580 -0.02436 32 1PZ 0.00860 -0.00548 -0.08628 0.01124 0.06744 33 15 H 1S 0.00670 0.00161 0.00247 0.00098 -0.00103 34 16 H 1S 0.00015 0.00203 0.00863 -0.00213 -0.00718 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S -0.01270 1.12397 18 1PX 0.01421 0.03120 0.98516 19 1PY 0.00700 0.03045 -0.00276 1.08814 20 1PZ 0.02010 0.03545 0.02431 -0.04796 1.07117 21 9 H 1S 0.07759 0.55215 0.24653 -0.30700 0.70759 22 10 H 1S -0.01991 0.55288 0.07410 0.80661 -0.10557 23 11 C 1S 0.00420 0.01370 0.10889 -0.04843 -0.06675 24 1PX -0.02529 -0.13452 -0.39934 0.14967 0.22199 25 1PY 0.00145 0.01961 0.08630 -0.01766 -0.05025 26 1PZ 0.00858 0.04796 0.17350 -0.05816 -0.09424 27 12 H 1S 0.00015 -0.00043 0.02495 -0.00044 -0.01255 28 13 H 1S 0.00669 0.00668 0.01391 -0.00275 -0.01081 29 14 C 1S 0.00346 -0.00427 0.00869 0.00407 -0.01255 30 1PX -0.00329 0.03248 0.00862 -0.00738 0.01823 31 1PY -0.00006 0.00088 -0.02248 0.01023 0.01453 32 1PZ 0.00160 -0.01399 -0.00302 0.00282 -0.00982 33 15 H 1S 0.00308 0.00880 0.03332 -0.01344 -0.01840 34 16 H 1S 0.00247 0.00897 0.03437 -0.01423 -0.02081 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S -0.00635 0.86533 23 11 C 1S 0.00532 -0.00498 1.11901 24 1PX -0.02230 0.00254 0.01124 1.02288 25 1PY -0.00132 0.00106 0.05836 0.00967 1.02273 26 1PZ 0.01239 -0.00024 -0.00608 0.03899 -0.00825 27 12 H 1S 0.00614 0.00682 0.55472 0.38418 0.39782 28 13 H 1S 0.00104 0.00619 0.55447 -0.14351 0.39695 29 14 C 1S -0.00850 0.00904 0.30556 -0.07464 -0.49424 30 1PX 0.05389 0.00547 -0.07318 0.66191 -0.05371 31 1PY 0.00726 0.01367 0.49443 0.04978 -0.64640 32 1PZ -0.01925 -0.00215 0.03038 -0.22475 0.02021 33 15 H 1S 0.00253 -0.00232 -0.00744 0.01682 0.01201 34 16 H 1S 0.00585 -0.00197 -0.00971 0.01902 0.01500 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.59548 0.86255 28 13 H 1S -0.69502 -0.01062 0.85613 29 14 C 1S 0.03007 -0.00970 -0.00745 1.11902 30 1PX -0.22462 0.01896 0.01683 0.01105 1.02283 31 1PY -0.01994 -0.01503 -0.01206 -0.05840 -0.00967 32 1PZ 0.19344 -0.01895 0.00264 -0.00610 0.03901 33 15 H 1S 0.00267 0.07693 -0.02615 0.55446 -0.14512 34 16 H 1S -0.01894 -0.02605 0.07691 0.55476 0.38304 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00808 1.11573 33 15 H 1S -0.39615 -0.69516 0.85613 34 16 H 1S -0.39937 0.59515 -0.01060 0.86254 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98524 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 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 0.86533 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00963 9 1PY 0.00000 0.00000 0.00000 0.99298 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05066 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 0.86250 12 6 C 1S 0.00000 1.10058 13 1PX 0.00000 0.00000 1.00949 14 1PY 0.00000 0.00000 0.00000 0.99317 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 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 0.86249 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98516 19 1PY 0.00000 0.00000 0.00000 1.08814 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07117 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 0.85078 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02288 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02273 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 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85613 29 14 C 1S 0.00000 0.00000 0.00000 1.11902 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02283 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 1.02278 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86254 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98524 3 1PY 1.08814 4 1PZ 1.07116 5 2 H 1S 0.85079 6 3 H 1S 0.86533 7 4 C 1S 1.10057 8 1PX 1.00963 9 1PY 0.99298 10 1PZ 1.05066 11 5 H 1S 0.86250 12 6 C 1S 1.10058 13 1PX 1.00949 14 1PY 0.99317 15 1PZ 1.05070 16 7 H 1S 0.86249 17 8 C 1S 1.12397 18 1PX 0.98516 19 1PY 1.08814 20 1PZ 1.07117 21 9 H 1S 0.85078 22 10 H 1S 0.86533 23 11 C 1S 1.11901 24 1PX 1.02288 25 1PY 1.02273 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85613 29 14 C 1S 1.11902 30 1PX 1.02283 31 1PY 1.02278 32 1PZ 1.11573 33 15 H 1S 0.85613 34 16 H 1S 0.86254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268521 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865327 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153846 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153930 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 0.862493 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268439 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850785 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865333 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280329 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 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 0.856126 0.000000 0.000000 0.000000 14 C 0.000000 4.280371 0.000000 0.000000 15 H 0.000000 0.000000 0.856132 0.000000 16 H 0.000000 0.000000 0.000000 0.862540 Mulliken charges: 1 1 C -0.268521 2 H 0.149214 3 H 0.134673 4 C -0.153846 5 H 0.137503 6 C -0.153930 7 H 0.137507 8 C -0.268439 9 H 0.149215 10 H 0.134667 11 C -0.280329 12 H 0.137454 13 H 0.143874 14 C -0.280371 15 H 0.143868 16 H 0.137460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015366 4 C -0.016344 6 C -0.016423 8 C 0.015444 11 C 0.000999 14 C 0.000957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0004 Z= 0.1479 Tot= 0.5518 N-N= 1.440479522284D+02 E-N=-2.461457291066D+02 KE=-2.102705251395D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057673 -1.075220 2 O -0.952660 -0.971419 3 O -0.926221 -0.941265 4 O -0.805960 -0.818320 5 O -0.751859 -0.777572 6 O -0.656489 -0.680198 7 O -0.619271 -0.613097 8 O -0.588278 -0.586498 9 O -0.530483 -0.499582 10 O -0.512337 -0.489801 11 O -0.501755 -0.505150 12 O -0.462269 -0.453806 13 O -0.461068 -0.480609 14 O -0.440234 -0.447717 15 O -0.429253 -0.457695 16 O -0.327556 -0.360852 17 O -0.325333 -0.354725 18 V 0.017318 -0.260066 19 V 0.030665 -0.254558 20 V 0.098254 -0.218323 21 V 0.184934 -0.168049 22 V 0.193655 -0.188139 23 V 0.209688 -0.151720 24 V 0.210098 -0.237050 25 V 0.216287 -0.211599 26 V 0.218220 -0.178896 27 V 0.224911 -0.243692 28 V 0.229002 -0.244546 29 V 0.234942 -0.245872 30 V 0.238246 -0.189031 31 V 0.239723 -0.207090 32 V 0.244455 -0.201749 33 V 0.244610 -0.228601 34 V 0.249275 -0.209639 Total kinetic energy from orbitals=-2.102705251395D+01 1|1| IMPERIAL COLLEGE-CHWS-275|SP|RPM6|ZDO|C6H10|AP6715|23-Jan-2018|0| |# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Tit le Card Required||0,1|C,0,-0.381943,-1.409725,0.50973|H,0,-0.06536,-1. 040021,1.480056|H,0,-0.269842,-2.480295,0.400969|C,0,-1.261497,-0.7036 45,-0.284962|H,0,-1.848614,-1.219952,-1.043968|C,0,-1.259139,0.707518, -0.285006|H,0,-1.844547,1.225745,-1.044017|C,0,-0.377196,1.410751,0.50 9635|H,0,-0.061776,1.040085,1.479978|H,0,-0.261731,2.48098,0.400853|C, 0,1.457538,0.688715,-0.253912|H,0,1.985385,1.243755,0.511459|H,0,1.294 98,1.241503,-1.171308|C,0,1.455432,-0.69306,-0.254276|H,0,1.290538,-1. 244897,-1.171809|H,0,1.981803,-1.250221,0.51053||Version=EM64W-G09RevD .01|State=1-A|HF=0.1128603|RMSD=2.388e-009|Dipole=0.2091582,-0.0001703 ,0.0581965|PG=C01 [X(C6H10)]||@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 18:21:10 2018.