Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4264. 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 26-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\ SM_vs_TS_energycal.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full ---------------------------------------------------------------- 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 -6.08164 1.23764 0.70146 C -6.07793 2.64873 0.70134 H -6.66927 0.72182 -0.05749 H -6.66268 3.1675 -0.05783 C 0.00598 -0.08388 -0.6708 H 0.53195 -0.64168 0.09381 H -0.15939 -0.63538 -1.58845 C -5.20281 0.53071 1.49619 H -4.88582 0.90007 2.4665 H -5.09182 -0.53998 1.38744 C 0.00941 1.29788 -0.67023 H -0.15269 1.85089 -1.58758 H 0.53839 1.85228 0.09481 C -5.19547 3.35123 1.49609 H -5.07917 4.42137 1.38724 H -4.88103 2.9805 2.46673 C 2.22698 -0.01362 10.93391 C 2.23069 1.39747 10.93378 H 1.63935 -0.52944 10.17496 H 1.64594 1.91624 10.17462 C 4.94389 -0.00538 10.96458 H 5.46986 -0.56317 11.72919 H 4.77853 -0.55688 10.04693 C 3.10581 -0.72055 11.72864 H 3.42281 -0.35119 12.69895 H 3.2168 -1.79124 11.61989 C 4.94732 1.37638 10.96514 H 4.78522 1.9294 10.04779 H 5.4763 1.93079 11.73019 C 3.11315 2.09997 11.72854 H 3.22945 3.17011 11.61969 H 3.4276 1.72924 12.69918 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.081643 1.237638 0.701465 2 6 0 -6.077934 2.648733 0.701337 3 1 0 -6.669275 0.721822 -0.057488 4 1 0 -6.662683 3.167495 -0.057825 5 6 0 0.005977 -0.083884 -0.670802 6 1 0 0.531947 -0.641680 0.093808 7 1 0 -0.159386 -0.635382 -1.588447 8 6 0 -5.202813 0.530713 1.496191 9 1 0 -4.885819 0.900066 2.466498 10 1 0 -5.091824 -0.539980 1.387441 11 6 0 0.009406 1.297876 -0.670235 12 1 0 -0.152688 1.850893 -1.587585 13 1 0 0.538388 1.852280 0.094808 14 6 0 -5.195473 3.351228 1.496094 15 1 0 -5.079173 4.421370 1.387242 16 1 0 -4.881028 2.980501 2.466734 17 6 0 2.226984 -0.013622 10.933913 18 6 0 2.230693 1.397473 10.933785 19 1 0 1.639352 -0.529438 10.174960 20 1 0 1.645944 1.916235 10.174623 21 6 0 4.943888 -0.005379 10.964576 22 1 0 5.469858 -0.563175 11.729186 23 1 0 4.778525 -0.556877 10.046931 24 6 0 3.105814 -0.720547 11.728639 25 1 0 3.422808 -0.351194 12.698946 26 1 0 3.216803 -1.791240 11.619889 27 6 0 4.947317 1.376381 10.965143 28 1 0 4.785223 1.929398 10.047793 29 1 0 5.476299 1.930785 11.730186 30 6 0 3.113154 2.099968 11.728542 31 1 0 3.229454 3.170110 11.619690 32 1 0 3.427599 1.729241 12.699182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411100 0.000000 3 H 1.089673 2.153714 0.000000 4 H 2.153712 1.089666 2.445682 0.000000 5 C 6.378766 6.809107 6.751615 7.444342 0.000000 6 H 6.902221 7.408538 7.330732 8.142205 1.082778 7 H 6.620047 7.145469 6.823818 7.687493 1.083313 8 C 1.379737 2.425621 2.144983 3.390989 5.674952 9 H 2.158539 2.755861 3.095641 3.830233 5.894105 10 H 2.147145 3.407498 2.483609 4.278056 5.516517 11 C 6.243882 6.384492 6.731425 6.956098 1.381764 12 H 6.385009 6.401894 6.788365 6.815691 2.146865 13 H 6.676124 6.691631 7.297365 7.321783 2.149035 14 C 2.425695 1.379810 3.391089 2.145024 6.599281 15 H 3.407548 2.147145 4.278122 2.483531 7.098705 16 H 2.755943 2.158537 3.830294 3.095587 6.566384 17 C 13.240164 13.444903 14.159633 14.490134 11.815550 18 C 13.184114 13.240164 14.158885 14.249232 11.908409 19 H 12.348418 12.625641 13.240164 13.685795 10.977112 20 H 12.244053 12.244917 13.238791 13.240164 11.149583 21 C 15.114195 15.292447 16.027485 16.317872 12.640061 22 H 16.071426 16.287459 16.968661 17.321954 13.558887 23 H 14.439573 14.679195 15.322744 15.712361 11.741837 24 C 14.485939 14.740918 15.380039 15.794339 12.796893 25 H 15.388260 15.595073 16.301169 16.638315 13.802041 26 H 14.657666 15.010672 15.505198 16.079873 12.817392 27 C 15.066529 15.116903 16.027229 16.109190 12.725739 28 H 14.349953 14.348584 15.322548 15.320279 11.907257 29 H 15.990596 15.989098 16.968377 16.965894 13.702840 30 C 14.383475 14.365810 15.378742 15.350083 12.967941 31 H 14.478903 14.356523 15.502756 15.304207 13.116229 32 H 15.317068 15.334566 16.300135 16.328613 13.919461 6 7 8 9 10 6 H 0.000000 7 H 1.818781 0.000000 8 C 6.019024 6.025854 0.000000 9 H 6.112187 6.413996 1.085542 0.000000 10 H 5.771536 5.761419 1.081910 1.811225 0.000000 11 C 2.149113 2.146879 5.696417 5.827570 5.799508 12 H 3.083622 2.486284 6.062698 6.304140 6.241964 13 H 2.493969 3.083618 6.055725 5.996136 6.252447 14 C 7.121310 7.125281 2.820525 2.654386 3.894104 15 H 7.667602 7.657008 3.894145 3.688057 4.961366 16 H 6.931902 7.198125 2.654611 2.080441 3.688237 17 C 10.989790 12.762870 12.023676 11.096122 12.040645 18 C 11.160151 12.909348 12.044769 11.071906 12.186290 19 H 10.142414 11.900606 11.102260 10.200085 11.069297 20 H 10.459768 12.171269 11.141828 10.154394 11.342182 21 C 11.749200 13.565349 13.888602 13.025372 13.882465 22 H 12.640061 14.458663 14.826216 13.970630 14.781792 23 H 10.821519 12.640061 13.188067 12.368718 13.130531 24 C 11.916388 13.711804 13.240164 12.340172 13.197509 25 H 12.935647 14.732361 14.166186 13.240164 14.159264 26 H 11.890352 13.681915 13.370515 12.517195 13.240164 27 C 11.906048 13.701030 13.906881 13.005553 14.006755 28 H 11.125764 12.900749 13.222976 12.331448 13.366211 29 H 12.902305 14.687823 14.857264 13.937424 14.992074 30 C 12.228912 13.983342 13.278512 12.296699 13.462146 31 H 12.435925 14.157008 13.437068 12.441531 13.700634 32 H 13.149202 14.919593 14.192515 13.210158 14.341737 11 12 13 14 15 11 C 0.000000 12 H 1.083344 0.000000 13 H 1.082810 1.818800 0.000000 14 C 6.000000 6.098341 6.089960 0.000000 15 H 6.315304 6.302952 6.310911 1.081933 0.000000 16 H 6.048813 6.330143 6.022374 1.085567 1.811261 17 C 11.886712 12.881272 11.127405 12.469463 12.813587 18 C 11.815131 12.754246 10.979716 12.166968 12.398168 19 H 11.118185 12.134036 10.416053 11.708848 12.119120 20 H 10.985061 11.899112 10.140682 11.143656 11.345526 21 C 12.704976 13.673974 11.874813 14.273248 14.552772 22 H 13.675733 14.655276 12.865168 15.290128 15.591137 23 H 11.876121 12.863754 11.082759 13.706595 14.033794 24 C 12.938077 13.948188 12.188401 13.791146 14.155487 25 H 13.896249 14.890880 13.116381 14.611180 14.933710 26 H 13.071999 14.108719 12.380494 14.131617 14.564574 27 C 12.640061 13.557514 11.740073 14.015673 14.196431 28 H 11.750888 12.640061 10.821435 13.219964 13.361189 29 H 13.566795 14.458731 12.640061 14.853990 14.986577 30 C 12.806493 13.713023 11.917824 13.240164 13.395731 31 H 12.841971 13.697128 11.908040 13.171917 13.240164 32 H 13.806210 14.729051 12.931857 14.230158 14.407384 16 17 18 19 20 16 H 0.000000 17 C 11.453459 0.000000 18 C 11.170206 1.411100 0.000000 19 H 10.688862 1.089673 2.153714 0.000000 20 H 10.156061 2.153712 1.089666 2.445682 0.000000 21 C 13.328832 2.717090 3.054565 3.437745 3.897828 22 H 14.334975 3.383888 3.868978 4.133949 4.815232 23 H 12.778083 2.755399 3.331282 3.141903 3.993201 24 C 12.777726 1.379737 2.425621 2.144983 3.390989 25 H 13.592353 2.158539 2.755861 3.095641 3.830233 26 H 13.119628 2.147145 3.407498 2.483609 4.278056 27 C 13.091697 3.055044 2.716887 3.898611 3.437358 28 H 12.329383 3.332435 2.755640 3.994815 3.141868 29 H 13.935124 3.869472 3.384174 4.815972 4.134200 30 C 12.266351 2.425695 1.379810 3.391089 2.145024 31 H 12.230800 3.407548 2.147145 4.278122 2.483531 32 H 13.240164 2.755943 2.158537 3.830294 3.095587 21 22 23 24 25 21 C 0.000000 22 H 1.082778 0.000000 23 H 1.083313 1.818781 0.000000 24 C 2.115130 2.369276 2.377581 0.000000 25 H 2.332662 2.275035 2.985541 1.085542 0.000000 26 H 2.569350 2.568335 2.537090 1.081910 1.811225 27 C 1.381764 2.149113 2.146879 2.893297 2.883525 28 H 2.146865 3.083622 2.486284 3.559195 3.753117 29 H 2.149035 2.493969 3.083618 3.556510 3.219122 30 C 2.892701 3.556176 3.558104 2.820525 2.654386 31 H 3.667723 4.355320 4.331700 3.894145 3.688057 32 H 2.883903 3.219765 3.753102 2.654611 2.080441 26 27 28 29 30 26 H 0.000000 27 C 3.668405 0.000000 28 H 4.332964 1.083344 0.000000 29 H 4.355566 1.082810 1.818800 0.000000 30 C 3.894104 2.114358 2.376936 2.369194 0.000000 31 H 4.961366 2.568453 2.535871 2.568355 1.081933 32 H 3.688237 2.332583 2.985476 2.275246 1.085567 31 32 31 H 0.000000 32 H 1.811261 0.000000 Stoichiometry C12H20 Framework group C1[X(C12H20)] Deg. of freedom 90 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 7.684161 -1.709410 0.827081 2 6 0 7.778951 -2.058086 -0.536973 3 1 0 8.605754 -1.597259 1.397586 4 1 0 8.770039 -2.201380 -0.966606 5 6 0 5.158702 4.139370 0.506950 6 1 0 4.194763 4.243618 0.988991 7 1 0 5.960390 4.680060 0.995331 8 6 0 6.480047 -1.311598 1.370707 9 1 0 5.534878 -1.719730 1.026490 10 1 0 6.429988 -0.895657 2.368212 11 6 0 5.251078 3.797384 -0.828634 12 1 0 6.126429 4.065209 -1.408000 13 1 0 4.361367 3.626572 -1.421689 14 6 0 6.669428 -2.008685 -1.355749 15 1 0 6.763288 -2.122034 -2.427627 16 1 0 5.674680 -2.234568 -0.984388 17 6 0 -5.529058 -0.877161 0.968921 18 6 0 -5.434269 -1.225837 -0.395133 19 1 0 -4.607466 -0.765010 1.539427 20 1 0 -4.443181 -1.369132 -0.824766 21 6 0 -7.135985 1.211568 0.307427 22 1 0 -8.099923 1.315816 0.789468 23 1 0 -6.334296 1.752259 0.795808 24 6 0 -6.733172 -0.479349 1.512547 25 1 0 -7.678342 -0.887481 1.168330 26 1 0 -6.783232 -0.063409 2.510052 27 6 0 -7.043608 0.869582 -1.028157 28 1 0 -6.168257 1.137407 -1.607523 29 1 0 -7.933319 0.698770 -1.621212 30 6 0 -6.543791 -1.176436 -1.213909 31 1 0 -6.449932 -1.289785 -2.285786 32 1 0 -7.538539 -1.402319 -0.842548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5635226 0.0705640 0.0657381 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 14.520960711762 -3.230316725450 1.562955672790 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 14.700087186803 -3.889218185173 -1.014732666131 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 H3 Shell 3 S 6 bf 9 - 9 16.262517727909 -3.018381442165 2.641055477164 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 H4 Shell 4 S 6 bf 10 - 10 16.572971144177 -4.160006161892 -1.826621339514 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 9.748533453214 7.822274978735 0.957996315642 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 7.926953104460 8.019275355340 1.868921904993 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 11.263505512472 8.844032551672 1.880902652526 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 12.245514932683 -2.478561108471 2.590260518949 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 10.459402971494 -3.249817951739 1.939784746083 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 12.150915820839 -1.692547037686 4.475271529801 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 9.923099814946 7.176015813369 -1.565892072136 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 11.577273079307 7.682131321708 -2.660733841362 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 8.241789082595 6.853227291671 -2.686602369965 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 12.603393153546 -3.795863731108 -2.561995204487 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 12.780761634246 -4.010062877758 -4.587549535811 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 10.723592029061 -4.222721603491 -1.860223499647 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 C17 Shell 17 SP 6 bf 35 - 38 -10.448405859929 -1.657594504968 1.830995048426 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 C18 Shell 18 SP 6 bf 39 - 42 -10.269279384888 -2.316495964691 -0.746693290496 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 H19 Shell 19 S 6 bf 43 - 43 -8.706848843782 -1.445659221683 2.909094852800 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 H20 Shell 20 S 6 bf 44 - 44 -8.396395427514 -2.587283941411 -1.558581963878 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 C21 Shell 21 SP 6 bf 45 - 48 -13.485056427902 2.289531353198 0.580952347322 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 H22 Shell 22 S 6 bf 49 - 49 -15.306636776655 2.486531729803 1.491877936672 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 H23 Shell 23 S 6 bf 50 - 50 -11.970084368643 3.311288926135 1.503858684206 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 C24 Shell 24 SP 6 bf 51 - 54 -12.723851639007 -0.905838887989 2.858299894585 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 H25 Shell 25 S 6 bf 55 - 55 -14.509963600197 -1.677095731257 2.207824121719 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 H26 Shell 26 S 6 bf 56 - 56 -12.818450750852 -0.119824817204 4.743310905437 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 C27 Shell 27 SP 6 bf 57 - 60 -13.310490066169 1.643272187832 -1.942936040457 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 H28 Shell 28 S 6 bf 61 - 61 -11.656316801808 2.149387696172 -3.037777809682 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 H29 Shell 29 S 6 bf 62 - 62 -14.991800798520 1.320483666134 -3.063646338285 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 C30 Shell 30 SP 6 bf 63 - 66 -12.365973418145 -2.223141510626 -2.293955828852 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 H31 Shell 31 S 6 bf 67 - 67 -12.188604937444 -2.437340657276 -4.319510160175 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 H32 Shell 32 S 6 bf 68 - 68 -14.245774542629 -2.649999383009 -1.592184124011 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 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 408 primitive gaussians, 68 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 310.1540404697 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= 68 RedAO= F EigKep= 0.00D+00 NBF= 68 NBsUse= 68 1.00D-04 EigRej= 0.00D+00 NBFU= 68 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=923601. 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) = 0.221446359408 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 1.0052 ********************************************************************** 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) (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) (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 -1.03655 -0.96682 -0.95269 -0.92623 Alpha occ. eigenvalues -- -0.91576 -0.81120 -0.80598 -0.75187 -0.74938 Alpha occ. eigenvalues -- -0.66918 -0.65650 -0.61927 -0.61814 -0.58828 Alpha occ. eigenvalues -- -0.58147 -0.54613 -0.53049 -0.52101 -0.51236 Alpha occ. eigenvalues -- -0.50397 -0.50176 -0.46229 -0.46106 -0.45570 Alpha occ. eigenvalues -- -0.45515 -0.44626 -0.44024 -0.42927 -0.42352 Alpha occ. eigenvalues -- -0.37593 -0.33061 -0.32756 -0.32535 Alpha virt. eigenvalues -- 0.00132 0.01730 0.03065 0.03301 0.06964 Alpha virt. eigenvalues -- 0.09824 0.17626 0.18494 0.18853 0.19365 Alpha virt. eigenvalues -- 0.20525 0.20557 0.20967 0.21007 0.21232 Alpha virt. eigenvalues -- 0.21308 0.21628 0.21821 0.21826 0.22491 Alpha virt. eigenvalues -- 0.22900 0.22944 0.23009 0.23474 0.23493 Alpha virt. eigenvalues -- 0.23605 0.23751 0.23824 0.23943 0.23972 Alpha virt. eigenvalues -- 0.24443 0.24459 0.24541 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -1.03655 -0.96682 -0.95269 -0.92623 1 1 C 1S 0.00000 0.51490 -0.00003 0.00000 0.00000 2 1PX 0.00000 -0.08585 -0.00001 0.00000 0.00000 3 1PY 0.00000 -0.00208 0.00001 0.00000 0.00000 4 1PZ 0.00000 -0.10057 0.00003 0.00000 0.00000 5 2 C 1S 0.00000 0.51544 -0.00008 0.00000 0.00000 6 1PX 0.00000 -0.09818 0.00001 0.00000 0.00000 7 1PY 0.00000 0.04333 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.07691 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.17839 -0.00001 0.00000 0.00000 10 4 H 1S 0.00000 0.17873 -0.00003 0.00000 0.00000 11 5 C 1S 0.00000 0.00004 0.59585 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00435 0.00000 0.00000 13 1PY 0.00000 -0.00001 -0.01258 0.00000 0.00000 14 1PZ 0.00000 -0.00001 -0.17524 0.00000 0.00000 15 6 H 1S 0.00000 0.00002 0.23862 0.00000 0.00000 16 7 H 1S 0.00000 0.00002 0.23890 0.00000 0.00000 17 8 C 1S 0.00000 0.35387 0.00004 0.00000 0.00000 18 1PX 0.00000 0.11395 -0.00002 0.00000 0.00000 19 1PY 0.00000 -0.05943 0.00002 0.00000 0.00000 20 1PZ 0.00000 -0.08631 0.00001 0.00000 0.00000 21 9 H 1S 0.00000 0.14944 0.00003 0.00000 0.00000 22 10 H 1S 0.00000 0.11632 0.00004 0.00000 0.00000 23 11 C 1S 0.00000 0.00005 0.59598 0.00000 0.00000 24 1PX 0.00000 0.00000 -0.01880 0.00000 0.00000 25 1PY 0.00000 0.00000 0.07305 0.00000 0.00000 26 1PZ 0.00000 0.00001 0.15871 0.00000 0.00000 27 12 H 1S 0.00000 0.00002 0.23887 0.00000 0.00000 28 13 H 1S 0.00000 0.00002 0.23863 0.00000 0.00000 29 14 C 1S 0.00000 0.35425 -0.00005 0.00000 0.00000 30 1PX 0.00000 0.09998 -0.00002 0.00000 0.00000 31 1PY 0.00000 -0.00712 0.00001 0.00000 0.00000 32 1PZ 0.00000 0.11820 -0.00001 0.00000 0.00000 33 15 H 1S 0.00000 0.11657 -0.00002 0.00000 0.00000 34 16 H 1S 0.00000 0.14953 -0.00001 0.00000 0.00000 35 17 C 1S 0.42075 0.00000 0.00000 -0.30431 -0.28760 36 1PX -0.09514 0.00000 0.00000 -0.00438 0.11458 37 1PY 0.01817 0.00000 0.00000 0.03611 -0.07770 38 1PZ -0.08213 0.00000 0.00000 0.06212 -0.18393 39 18 C 1S 0.42075 0.00000 0.00000 -0.30380 0.28806 40 1PX -0.10435 0.00000 0.00000 0.00476 -0.08708 41 1PY 0.05203 0.00000 0.00000 0.00186 -0.02351 42 1PZ 0.05032 0.00000 0.00000 -0.07217 -0.21170 43 19 H 1S 0.13871 0.00000 0.00000 -0.12375 -0.13508 44 20 H 1S 0.13871 0.00000 0.00000 -0.12352 0.13528 45 21 C 1S 0.27704 0.00000 0.00000 0.50605 -0.11984 46 1PX 0.02078 0.00000 0.00000 -0.01237 -0.00453 47 1PY -0.05850 0.00000 0.00000 0.00214 0.01072 48 1PZ -0.04863 0.00000 0.00000 -0.15047 -0.09102 49 22 H 1S 0.11321 0.00000 0.00000 0.21060 -0.07956 50 23 H 1S 0.11893 0.00000 0.00000 0.19654 -0.08226 51 24 C 1S 0.34932 0.00000 0.00000 -0.08977 -0.47049 52 1PX 0.07762 0.00000 0.00000 -0.10014 -0.07844 53 1PY -0.02305 0.00000 0.00000 0.08079 0.00735 54 1PZ -0.09058 0.00000 0.00000 0.01358 -0.01885 55 25 H 1S 0.16153 0.00000 0.00000 -0.00789 -0.17523 56 26 H 1S 0.12143 0.00000 0.00000 -0.01650 -0.22677 57 27 C 1S 0.27709 0.00000 0.00000 0.50627 0.11889 58 1PX 0.01239 0.00000 0.00000 -0.03162 0.01604 59 1PY -0.02740 0.00000 0.00000 0.07339 -0.05300 60 1PZ 0.07289 0.00000 0.00000 0.12793 -0.07360 61 28 H 1S 0.11895 0.00000 0.00000 0.19670 0.08191 62 29 H 1S 0.11323 0.00000 0.00000 0.21075 0.07912 63 30 C 1S 0.34939 0.00000 0.00000 -0.08889 0.47067 64 1PX 0.06438 0.00000 0.00000 -0.09466 0.08008 65 1PY 0.02565 0.00000 0.00000 0.06116 -0.01298 66 1PZ 0.09976 0.00000 0.00000 -0.06342 -0.00261 67 31 H 1S 0.12147 0.00000 0.00000 -0.01609 0.22683 68 32 H 1S 0.16155 0.00000 0.00000 -0.00759 0.17526 6 7 8 9 10 O O O O O Eigenvalues -- -0.91576 -0.81120 -0.80598 -0.75187 -0.74938 1 1 C 1S 0.31804 -0.28043 0.00000 0.00000 -0.00002 2 1PX -0.11716 -0.26174 0.00000 0.00000 0.00001 3 1PY 0.07809 0.07459 0.00000 0.00000 -0.00001 4 1PZ 0.20272 0.18052 0.00000 0.00000 -0.00001 5 2 C 1S -0.31760 -0.28076 0.00000 0.00000 0.00003 6 1PX 0.08680 -0.23367 0.00000 0.00000 0.00001 7 1PY 0.03222 -0.02942 0.00000 0.00000 -0.00001 8 1PZ 0.22877 -0.22634 0.00000 0.00000 -0.00002 9 3 H 1S 0.15249 -0.19359 0.00000 0.00000 -0.00001 10 4 H 1S -0.15251 -0.19395 0.00000 0.00000 0.00002 11 5 C 1S -0.00004 -0.00003 0.00000 0.00000 0.45446 12 1PX 0.00000 0.00000 0.00000 0.00000 -0.02992 13 1PY -0.00001 -0.00002 0.00000 0.00000 0.11350 14 1PZ 0.00003 0.00002 0.00000 0.00000 0.28901 15 6 H 1S -0.00001 -0.00001 0.00000 0.00000 0.31399 16 7 H 1S -0.00001 -0.00001 0.00000 0.00000 0.31298 17 8 C 1S 0.47432 0.38055 0.00000 0.00000 0.00000 18 1PX 0.10028 -0.13900 0.00000 0.00000 -0.00001 19 1PY -0.02993 0.00450 0.00000 0.00000 0.00001 20 1PZ 0.02217 0.06790 0.00000 0.00000 0.00003 21 9 H 1S 0.16989 0.24495 0.00000 0.00000 0.00000 22 10 H 1S 0.22333 0.21861 0.00000 0.00000 0.00003 23 11 C 1S -0.00007 -0.00003 0.00000 0.00000 -0.45437 24 1PX 0.00000 0.00000 0.00000 0.00000 -0.01126 25 1PY -0.00002 -0.00003 0.00000 0.00000 0.03927 26 1PZ 0.00000 -0.00001 0.00000 0.00000 0.30870 27 12 H 1S -0.00003 -0.00001 0.00000 0.00000 -0.31264 28 13 H 1S -0.00003 0.00000 0.00000 0.00000 -0.31376 29 14 C 1S -0.47372 0.38109 0.00000 0.00000 0.00000 30 1PX -0.10130 -0.12906 0.00000 0.00000 0.00003 31 1PY 0.03344 -0.03309 0.00000 0.00000 -0.00001 32 1PZ -0.00775 -0.07955 0.00000 0.00000 0.00000 33 15 H 1S -0.22335 0.21920 0.00000 0.00000 0.00000 34 16 H 1S -0.16955 0.24526 0.00000 0.00000 -0.00002 35 17 C 1S 0.00000 0.00000 -0.26954 0.18329 0.00000 36 1PX 0.00000 0.00000 -0.24471 -0.00574 0.00000 37 1PY 0.00000 0.00000 0.06409 0.01242 0.00000 38 1PZ 0.00000 0.00000 0.17764 0.12170 0.00000 39 18 C 1S 0.00000 0.00000 -0.26968 -0.18312 0.00000 40 1PX 0.00000 0.00000 -0.21728 -0.01030 0.00000 41 1PY 0.00000 0.00000 -0.03672 0.04742 0.00000 42 1PZ 0.00000 0.00000 -0.21664 0.11254 0.00000 43 19 H 1S 0.00000 0.00000 -0.18301 0.11919 0.00000 44 20 H 1S 0.00000 0.00000 -0.18308 -0.11902 0.00000 45 21 C 1S 0.00000 0.00000 -0.12818 -0.40897 0.00000 46 1PX 0.00000 0.00000 -0.02251 0.03754 0.00000 47 1PY 0.00000 0.00000 -0.06004 -0.09939 0.00000 48 1PZ 0.00000 0.00000 0.09973 -0.26004 0.00000 49 22 H 1S 0.00000 0.00000 -0.01913 -0.28971 0.00000 50 23 H 1S 0.00000 0.00000 -0.05953 -0.27194 0.00000 51 24 C 1S 0.00000 0.00000 0.36874 0.04124 0.00000 52 1PX 0.00000 0.00000 -0.13778 0.13866 0.00000 53 1PY 0.00000 0.00000 -0.00368 -0.10428 0.00000 54 1PZ 0.00000 0.00000 0.07924 0.01246 0.00000 55 25 H 1S 0.00000 0.00000 0.23630 -0.03409 0.00000 56 26 H 1S 0.00000 0.00000 0.21655 -0.00738 0.00000 57 27 C 1S 0.00000 0.00000 -0.12787 0.40902 0.00000 58 1PX 0.00000 0.00000 -0.01136 -0.00034 0.00000 59 1PY 0.00000 0.00000 -0.10122 -0.03829 0.00000 60 1PZ 0.00000 0.00000 -0.06101 -0.27825 0.00000 61 28 H 1S 0.00000 0.00000 -0.05932 0.27196 0.00000 62 29 H 1S 0.00000 0.00000 -0.01896 0.28970 0.00000 63 30 C 1S 0.00000 0.00000 0.36862 -0.04148 0.00000 64 1PX 0.00000 0.00000 -0.12642 -0.13548 0.00000 65 1PY 0.00000 0.00000 -0.04568 0.09296 0.00000 66 1PZ 0.00000 0.00000 -0.08498 -0.05707 0.00000 67 31 H 1S 0.00000 0.00000 0.21649 0.00729 0.00000 68 32 H 1S 0.00000 0.00000 0.23628 0.03386 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.66918 -0.65650 -0.61927 -0.61814 -0.58828 1 1 C 1S 0.31256 0.00000 0.00000 -0.00288 0.00000 2 1PX 0.12824 0.00000 0.00000 -0.28225 0.00000 3 1PY 0.04744 0.00000 0.00000 -0.09693 0.00000 4 1PZ 0.18784 0.00000 0.00000 -0.31981 0.00000 5 2 C 1S -0.31187 0.00000 0.00000 -0.00240 0.00000 6 1PX -0.15278 0.00000 0.00000 -0.32501 0.00000 7 1PY 0.04392 0.00000 0.00000 0.05820 0.00000 8 1PZ 0.17029 0.00000 0.00000 0.28723 0.00000 9 3 H 1S 0.28076 0.00000 0.00000 -0.27522 0.00000 10 4 H 1S -0.28068 0.00000 0.00000 -0.27544 0.00000 11 5 C 1S 0.00004 0.00000 0.00000 0.00002 0.00000 12 1PX 0.00000 0.00000 0.00000 -0.00003 0.00000 13 1PY 0.00004 0.00000 0.00000 0.00002 0.00000 14 1PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 15 6 H 1S 0.00001 0.00000 0.00000 0.00002 0.00000 16 7 H 1S 0.00003 0.00000 0.00000 -0.00001 0.00000 17 8 C 1S -0.24174 0.00000 0.00000 -0.06309 0.00000 18 1PX 0.31866 0.00000 0.00000 -0.08381 0.00000 19 1PY -0.03979 0.00000 0.00000 -0.15412 0.00000 20 1PZ -0.09283 0.00000 0.00000 -0.33318 0.00000 21 9 H 1S -0.24843 0.00000 0.00000 0.12556 0.00000 22 10 H 1S -0.19442 0.00000 0.00000 -0.26567 0.00000 23 11 C 1S -0.00002 0.00000 0.00000 -0.00001 0.00000 24 1PX 0.00000 0.00000 0.00000 -0.00003 0.00000 25 1PY 0.00003 0.00000 0.00000 0.00001 0.00000 26 1PZ 0.00001 0.00000 0.00000 0.00002 0.00000 27 12 H 1S -0.00001 0.00000 0.00000 -0.00003 0.00000 28 13 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.24133 0.00000 0.00000 -0.06276 0.00000 30 1PX -0.30259 0.00000 0.00000 -0.13133 0.00000 31 1PY -0.01995 0.00000 0.00000 0.02098 0.00000 32 1PZ -0.14103 0.00000 0.00000 0.35345 0.00000 33 15 H 1S 0.19434 0.00000 0.00000 -0.26647 0.00000 34 16 H 1S 0.24826 0.00000 0.00000 0.12587 0.00000 35 17 C 1S 0.00000 0.28058 -0.00138 0.00000 -0.02505 36 1PX 0.00000 0.12490 -0.24349 0.00000 -0.23076 37 1PY 0.00000 0.05443 -0.10648 0.00000 0.09398 38 1PZ 0.00000 0.16716 -0.29719 0.00000 -0.00080 39 18 C 1S 0.00000 -0.28063 -0.00136 0.00000 -0.02508 40 1PX 0.00000 -0.14737 -0.28342 0.00000 -0.22562 41 1PY 0.00000 0.02785 0.04039 0.00000 0.07526 42 1PZ 0.00000 0.15500 0.27746 0.00000 -0.07416 43 19 H 1S 0.00000 0.25957 -0.24389 0.00000 -0.13835 44 20 H 1S 0.00000 -0.25964 -0.24388 0.00000 -0.13833 45 21 C 1S 0.00000 0.14379 -0.01042 0.00000 0.00303 46 1PX 0.00000 0.01549 -0.10076 0.00000 0.46482 47 1PY 0.00000 0.07667 -0.10700 0.00000 0.08025 48 1PZ 0.00000 0.07841 -0.07863 0.00000 -0.03464 49 22 H 1S 0.00000 0.07765 0.02115 0.00000 -0.28217 50 23 H 1S 0.00000 0.12477 -0.11919 0.00000 0.24208 51 24 C 1S 0.00000 -0.23979 -0.06011 0.00000 0.00925 52 1PX 0.00000 0.30030 -0.11163 0.00000 0.18360 53 1PY 0.00000 0.00059 -0.16350 0.00000 0.00289 54 1PZ 0.00000 -0.10259 -0.32411 0.00000 -0.09021 55 25 H 1S 0.00000 -0.24391 0.14808 0.00000 -0.10453 56 26 H 1S 0.00000 -0.18745 -0.26311 0.00000 -0.05778 57 27 C 1S 0.00000 -0.14380 -0.01029 0.00000 0.00306 58 1PX 0.00000 -0.02795 -0.11363 0.00000 0.45885 59 1PY 0.00000 -0.03042 -0.05964 0.00000 0.10241 60 1PZ 0.00000 0.10268 0.10639 0.00000 0.05173 61 28 H 1S 0.00000 -0.12472 -0.11917 0.00000 0.24208 62 29 H 1S 0.00000 -0.07765 0.02129 0.00000 -0.28217 63 30 C 1S 0.00000 0.23981 -0.06010 0.00000 0.00920 64 1PX 0.00000 -0.28425 -0.15815 0.00000 0.17039 65 1PY 0.00000 -0.05966 0.00760 0.00000 0.05192 66 1PZ 0.00000 -0.12778 0.34524 0.00000 0.10073 67 31 H 1S 0.00000 0.18741 -0.26314 0.00000 -0.05773 68 32 H 1S 0.00000 0.24394 0.14808 0.00000 -0.10463 16 17 18 19 20 O O O O O Eigenvalues -- -0.58147 -0.54613 -0.53049 -0.52101 -0.51236 1 1 C 1S -0.00001 0.01517 0.00000 0.00000 0.00000 2 1PX -0.00006 -0.33558 0.00000 0.00001 0.00000 3 1PY 0.00002 0.17857 0.00000 -0.00001 0.00000 4 1PZ 0.00000 0.19598 0.00000 0.00001 0.00000 5 2 C 1S 0.00000 0.01481 0.00000 0.00000 0.00000 6 1PX -0.00005 -0.30213 0.00000 0.00002 0.00000 7 1PY 0.00001 0.05222 0.00000 -0.00002 0.00000 8 1PZ -0.00002 -0.29902 0.00000 0.00001 0.00000 9 3 H 1S -0.00003 -0.11074 0.00000 0.00001 0.00000 10 4 H 1S -0.00002 -0.11173 0.00000 0.00001 0.00000 11 5 C 1S -0.00049 0.00000 0.00000 0.02017 0.00000 12 1PX 0.53964 -0.00007 0.00000 0.06727 0.00000 13 1PY 0.13302 0.00001 0.00000 -0.26765 0.00000 14 1PZ 0.00117 -0.00004 0.00000 -0.55769 0.00000 15 6 H 1S -0.31032 0.00002 0.00000 -0.23643 0.00000 16 7 H 1S 0.30918 -0.00005 0.00000 -0.23743 0.00000 17 8 C 1S 0.00001 -0.00658 0.00000 0.00000 0.00000 18 1PX 0.00004 0.45902 0.00000 -0.00002 0.00000 19 1PY 0.00000 0.02333 0.00000 -0.00001 0.00000 20 1PZ -0.00001 -0.05581 0.00000 -0.00001 0.00000 21 9 H 1S -0.00003 -0.29430 0.00000 0.00002 0.00000 22 10 H 1S -0.00001 -0.05384 0.00000 -0.00001 0.00000 23 11 C 1S -0.00041 0.00001 0.00000 0.01961 0.00000 24 1PX 0.53853 -0.00006 0.00000 -0.01415 0.00000 25 1PY 0.13385 0.00003 0.00000 0.03404 0.00000 26 1PZ 0.00499 0.00002 0.00000 0.62115 0.00000 27 12 H 1S 0.30868 -0.00004 0.00000 -0.23771 0.00000 28 13 H 1S -0.30977 0.00002 0.00000 -0.23679 0.00000 29 14 C 1S 0.00000 -0.00620 0.00000 0.00001 0.00000 30 1PX 0.00004 0.44898 0.00000 -0.00002 0.00000 31 1PY 0.00001 0.06269 0.00000 -0.00002 0.00000 32 1PZ 0.00003 0.09732 0.00000 -0.00001 0.00000 33 15 H 1S -0.00002 -0.05391 0.00000 0.00001 0.00000 34 16 H 1S -0.00003 -0.29431 0.00000 0.00001 0.00000 35 17 C 1S 0.00000 0.00000 0.01986 0.00000 -0.01986 36 1PX 0.00000 0.00000 -0.25753 0.00000 0.13592 37 1PY 0.00000 0.00000 0.12277 0.00000 -0.05429 38 1PZ 0.00000 0.00000 0.24671 0.00000 0.08044 39 18 C 1S 0.00000 0.00000 0.01991 0.00000 -0.01969 40 1PX 0.00000 0.00000 -0.21912 0.00000 0.14242 41 1PY 0.00000 0.00000 -0.01865 0.00000 -0.08155 42 1PZ 0.00000 0.00000 -0.30647 0.00000 -0.02632 43 19 H 1S 0.00000 0.00000 -0.04722 0.00000 0.10249 44 20 H 1S 0.00000 0.00000 -0.04719 0.00000 0.10197 45 21 C 1S 0.00000 0.00000 0.02076 0.00000 0.02204 46 1PX 0.00000 0.00000 -0.23104 0.00000 0.12929 47 1PY 0.00000 0.00000 -0.09048 0.00000 -0.21138 48 1PZ 0.00000 0.00000 -0.19036 0.00000 -0.51769 49 22 H 1S 0.00000 0.00000 0.07448 0.00000 -0.25529 50 23 H 1S 0.00000 0.00000 -0.19877 0.00000 -0.16995 51 24 C 1S 0.00000 0.00000 0.00422 0.00000 0.02868 52 1PX 0.00000 0.00000 0.39212 0.00000 -0.12882 53 1PY 0.00000 0.00000 -0.02136 0.00000 -0.06546 54 1PZ 0.00000 0.00000 -0.01701 0.00000 0.05944 55 25 H 1S 0.00000 0.00000 -0.23689 0.00000 0.10499 56 26 H 1S 0.00000 0.00000 -0.03522 0.00000 0.03453 57 27 C 1S 0.00000 0.00000 0.02076 0.00000 0.02209 58 1PX 0.00000 0.00000 -0.25652 0.00000 0.05408 59 1PY 0.00000 0.00000 0.00402 0.00000 0.06629 60 1PZ 0.00000 0.00000 0.17878 0.00000 0.56752 61 28 H 1S 0.00000 0.00000 -0.19873 0.00000 -0.17011 62 29 H 1S 0.00000 0.00000 0.07448 0.00000 -0.25514 63 30 C 1S 0.00000 0.00000 0.00426 0.00000 0.02888 64 1PX 0.00000 0.00000 0.38558 0.00000 -0.12237 65 1PY 0.00000 0.00000 0.00247 0.00000 -0.09023 66 1PZ 0.00000 0.00000 0.07605 0.00000 -0.03531 67 31 H 1S 0.00000 0.00000 -0.03529 0.00000 0.03332 68 32 H 1S 0.00000 0.00000 -0.23677 0.00000 0.10568 21 22 23 24 25 O O O O O Eigenvalues -- -0.50397 -0.50176 -0.46229 -0.46106 -0.45570 1 1 C 1S -0.05736 0.00000 0.00000 0.00000 -0.02341 2 1PX 0.27813 0.00000 0.00000 0.00000 -0.02720 3 1PY 0.00509 0.00000 0.00000 0.00000 -0.10288 4 1PZ 0.02687 0.00000 0.00000 0.00000 0.45228 5 2 C 1S 0.05722 0.00000 0.00000 0.00000 -0.00493 6 1PX -0.27773 0.00000 0.00000 0.00000 0.13120 7 1PY -0.00199 0.00000 0.00000 0.00000 -0.33400 8 1PZ -0.01224 0.00000 0.00000 0.00000 -0.33720 9 3 H 1S 0.15480 0.00000 0.00000 0.00000 0.15376 10 4 H 1S -0.15331 0.00000 0.00000 0.00000 0.24185 11 5 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00002 0.00000 0.00000 0.00000 0.00002 13 1PY -0.00007 0.00000 0.00000 0.00000 0.00013 14 1PZ 0.00001 0.00000 0.00000 0.00000 -0.00004 15 6 H 1S -0.00001 0.00000 0.00000 0.00000 -0.00003 16 7 H 1S -0.00001 0.00000 0.00000 0.00000 0.00004 17 8 C 1S -0.05454 0.00000 0.00000 0.00000 -0.01395 18 1PX -0.01599 0.00000 0.00000 0.00000 0.03832 19 1PY 0.25359 0.00000 0.00000 0.00000 -0.30877 20 1PZ 0.43030 0.00000 0.00000 0.00000 -0.16667 21 9 H 1S -0.16707 0.00000 0.00000 0.00000 0.11396 22 10 H 1S 0.33789 0.00000 0.00000 0.00000 -0.23130 23 11 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00001 0.00000 0.00000 0.00000 -0.00006 25 1PY -0.00005 0.00000 0.00000 0.00000 0.00010 26 1PZ 0.00001 0.00000 0.00000 0.00000 -0.00002 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 28 13 H 1S 0.00001 0.00000 0.00000 0.00000 0.00003 29 14 C 1S 0.05491 0.00000 0.00000 0.00000 -0.02576 30 1PX -0.04894 0.00000 0.00000 0.00000 -0.11301 31 1PY -0.01728 0.00000 0.00000 0.00000 -0.21660 32 1PZ 0.49748 0.00000 0.00000 0.00000 0.31750 33 15 H 1S -0.33824 0.00000 0.00000 0.00000 -0.25988 34 16 H 1S 0.16792 0.00000 0.00000 0.00000 0.19744 35 17 C 1S 0.00000 -0.06362 -0.02284 -0.06568 0.00000 36 1PX 0.00000 0.24575 0.07145 -0.31170 0.00000 37 1PY 0.00000 0.00678 0.33523 0.07043 0.00000 38 1PZ 0.00000 0.01940 -0.27166 -0.06657 0.00000 39 18 C 1S 0.00000 0.06371 -0.02336 0.06547 0.00000 40 1PX 0.00000 -0.24678 0.04422 0.31563 0.00000 41 1PY 0.00000 -0.00459 0.42711 -0.07996 0.00000 42 1PZ 0.00000 -0.01164 0.08506 0.01670 0.00000 43 19 H 1S 0.00000 0.12675 -0.05338 -0.27273 0.00000 44 20 H 1S 0.00000 -0.12712 -0.05544 0.27241 0.00000 45 21 C 1S 0.00000 -0.02237 -0.01007 0.00107 0.00000 46 1PX 0.00000 0.03710 0.02438 0.28812 0.00000 47 1PY 0.00000 0.02570 -0.35395 0.06289 0.00000 48 1PZ 0.00000 -0.00659 0.05698 0.00562 0.00000 49 22 H 1S 0.00000 -0.03455 -0.02420 -0.20563 0.00000 50 23 H 1S 0.00000 0.02487 -0.09234 0.19959 0.00000 51 24 C 1S 0.00000 -0.05079 0.00676 0.05272 0.00000 52 1PX 0.00000 0.01197 -0.00318 0.30414 0.00000 53 1PY 0.00000 0.25596 0.38520 0.08644 0.00000 54 1PZ 0.00000 0.43674 -0.05085 0.01094 0.00000 55 25 H 1S 0.00000 -0.18687 -0.09046 -0.20069 0.00000 56 26 H 1S 0.00000 0.34729 0.08468 0.05404 0.00000 57 27 C 1S 0.00000 0.02231 -0.01002 -0.00113 0.00000 58 1PX 0.00000 -0.03678 0.02197 -0.28811 0.00000 59 1PY 0.00000 -0.02709 -0.33677 -0.06462 0.00000 60 1PZ 0.00000 -0.00032 0.12305 -0.00137 0.00000 61 28 H 1S 0.00000 -0.02413 -0.09101 -0.20020 0.00000 62 29 H 1S 0.00000 0.03540 -0.02576 0.20543 0.00000 63 30 C 1S 0.00000 0.05069 0.00725 -0.05266 0.00000 64 1PX 0.00000 -0.07666 0.00520 -0.30568 0.00000 65 1PY 0.00000 -0.01613 0.36311 -0.07814 0.00000 66 1PZ 0.00000 0.50029 -0.14033 0.01035 0.00000 67 31 H 1S 0.00000 -0.34740 0.08503 -0.05349 0.00000 68 32 H 1S 0.00000 0.18652 -0.09202 0.20008 0.00000 26 27 28 29 30 O O O O O Eigenvalues -- -0.45515 -0.44626 -0.44024 -0.42927 -0.42352 1 1 C 1S -0.06216 -0.00001 0.00000 0.00000 -0.04915 2 1PX -0.34712 -0.00002 0.00000 0.00000 0.12775 3 1PY 0.10183 0.00000 0.00000 0.00000 0.52298 4 1PZ -0.12659 0.00003 0.00000 0.00000 0.00958 5 2 C 1S 0.06624 0.00000 0.00000 0.00000 -0.04942 6 1PX 0.33293 0.00003 0.00000 0.00000 0.14485 7 1PY -0.04256 -0.00003 0.00000 0.00000 0.45962 8 1PZ 0.08376 -0.00002 0.00000 0.00000 -0.24165 9 3 H 1S -0.32581 -0.00001 0.00000 0.00000 0.11807 10 4 H 1S 0.26746 0.00004 0.00000 0.00000 0.11777 11 5 C 1S 0.00000 -0.00044 0.00000 0.00000 0.00001 12 1PX 0.00003 -0.49152 0.00000 0.00000 0.00004 13 1PY -0.00002 -0.12172 0.00000 0.00000 -0.00014 14 1PZ 0.00000 -0.00264 0.00000 0.00000 0.00006 15 6 H 1S -0.00002 0.34793 0.00000 0.00000 0.00000 16 7 H 1S 0.00002 -0.34890 0.00000 0.00000 0.00001 17 8 C 1S 0.04288 0.00000 0.00000 0.00000 0.03432 18 1PX 0.39617 0.00002 0.00000 0.00000 -0.07710 19 1PY 0.17451 -0.00001 0.00000 0.00000 0.23824 20 1PZ 0.10207 -0.00001 0.00000 0.00000 -0.31210 21 9 H 1S -0.30735 -0.00001 0.00000 0.00000 0.11396 22 10 H 1S 0.13810 -0.00001 0.00000 0.00000 -0.13653 23 11 C 1S 0.00000 0.00047 0.00000 0.00000 0.00000 24 1PX -0.00004 0.49227 0.00000 0.00000 0.00004 25 1PY -0.00003 0.12235 0.00000 0.00000 -0.00017 26 1PZ 0.00001 0.00288 0.00000 0.00000 0.00003 27 12 H 1S -0.00003 0.34941 0.00000 0.00000 0.00000 28 13 H 1S 0.00003 -0.34843 0.00000 0.00000 0.00000 29 14 C 1S -0.03696 0.00000 0.00000 0.00000 0.03473 30 1PX -0.39543 -0.00004 0.00000 0.00000 -0.10875 31 1PY -0.05705 -0.00002 0.00000 0.00000 0.35758 32 1PZ 0.03015 0.00003 0.00000 0.00000 0.14681 33 15 H 1S -0.06587 -0.00003 0.00000 0.00000 -0.13630 34 16 H 1S 0.26093 0.00004 0.00000 0.00000 0.11335 35 17 C 1S 0.00000 0.00000 0.04693 0.02034 0.00000 36 1PX 0.00000 0.00000 -0.11018 0.19755 0.00000 37 1PY 0.00000 0.00000 -0.24331 -0.03615 0.00000 38 1PZ 0.00000 0.00000 -0.34597 0.01726 0.00000 39 18 C 1S 0.00000 0.00000 0.04698 -0.02028 0.00000 40 1PX 0.00000 0.00000 -0.16187 -0.19702 0.00000 41 1PY 0.00000 0.00000 -0.05213 0.03320 0.00000 42 1PZ 0.00000 0.00000 0.40258 -0.02759 0.00000 43 19 H 1S 0.00000 0.00000 -0.22263 0.16190 0.00000 44 20 H 1S 0.00000 0.00000 -0.22237 -0.16211 0.00000 45 21 C 1S 0.00000 0.00000 0.00361 -0.00035 0.00000 46 1PX 0.00000 0.00000 -0.05109 0.39665 0.00000 47 1PY 0.00000 0.00000 0.13232 0.09427 0.00000 48 1PZ 0.00000 0.00000 -0.14977 0.00227 0.00000 49 22 H 1S 0.00000 0.00000 -0.00873 -0.28229 0.00000 50 23 H 1S 0.00000 0.00000 -0.03145 0.27934 0.00000 51 24 C 1S 0.00000 0.00000 0.00577 -0.01051 0.00000 52 1PX 0.00000 0.00000 0.05150 -0.24974 0.00000 53 1PY 0.00000 0.00000 0.04572 -0.06887 0.00000 54 1PZ 0.00000 0.00000 0.33318 -0.05846 0.00000 55 25 H 1S 0.00000 0.00000 -0.15867 0.18447 0.00000 56 26 H 1S 0.00000 0.00000 0.26972 -0.06244 0.00000 57 27 C 1S 0.00000 0.00000 0.00354 0.00034 0.00000 58 1PX 0.00000 0.00000 -0.06534 -0.39662 0.00000 59 1PY 0.00000 0.00000 0.18621 -0.09466 0.00000 60 1PZ 0.00000 0.00000 0.06019 -0.00419 0.00000 61 28 H 1S 0.00000 0.00000 -0.03121 -0.27936 0.00000 62 29 H 1S 0.00000 0.00000 -0.00894 0.28236 0.00000 63 30 C 1S 0.00000 0.00000 0.00572 0.01053 0.00000 64 1PX 0.00000 0.00000 0.09547 0.25755 0.00000 65 1PY 0.00000 0.00000 -0.11758 0.04066 0.00000 66 1PZ 0.00000 0.00000 -0.30461 -0.05159 0.00000 67 31 H 1S 0.00000 0.00000 0.26970 0.06275 0.00000 68 32 H 1S 0.00000 0.00000 -0.15835 -0.18470 0.00000 31 32 33 34 35 O O O O V Eigenvalues -- -0.37593 -0.33061 -0.32756 -0.32535 0.00132 1 1 C 1S -0.00003 -0.00098 0.00000 0.00000 0.00089 2 1PX 0.00004 -0.08907 0.00000 0.00000 -0.04095 3 1PY 0.00008 -0.37517 0.00000 0.00000 -0.38537 4 1PZ -0.00006 0.13012 0.00000 0.00000 0.15131 5 2 C 1S 0.00000 0.00108 0.00000 0.00000 0.00104 6 1PX 0.00004 0.08339 0.00000 0.00000 -0.03409 7 1PY 0.00025 0.39166 0.00000 0.00000 -0.41568 8 1PZ -0.00001 -0.05402 0.00000 0.00000 0.04806 9 3 H 1S -0.00001 -0.05473 0.00000 0.00000 0.03201 10 4 H 1S 0.00001 0.05470 0.00000 0.00000 0.03195 11 5 C 1S -0.06236 0.00003 0.00000 0.00000 -0.00002 12 1PX -0.15159 0.00003 0.00000 0.00000 -0.00001 13 1PY 0.61786 -0.00014 0.00000 0.00000 0.00005 14 1PZ -0.30349 0.00006 0.00000 0.00000 -0.00003 15 6 H 1S -0.01575 0.00000 0.00000 0.00000 0.00001 16 7 H 1S -0.01564 0.00000 0.00000 0.00000 0.00001 17 8 C 1S 0.00005 -0.06287 0.00000 0.00000 0.05869 18 1PX -0.00004 0.05009 0.00000 0.00000 -0.02185 19 1PY 0.00000 -0.47912 0.00000 0.00000 0.49613 20 1PZ 0.00011 0.30588 0.00000 0.00000 -0.26914 21 9 H 1S 0.00000 -0.02783 0.00000 0.00000 -0.04219 22 10 H 1S 0.00005 0.04274 0.00000 0.00000 -0.00834 23 11 C 1S -0.06247 0.00002 0.00000 0.00000 -0.00002 24 1PX -0.16886 0.00004 0.00000 0.00000 0.00000 25 1PY 0.68061 -0.00016 0.00000 0.00000 0.00000 26 1PZ -0.05118 0.00002 0.00000 0.00000 0.00001 27 12 H 1S -0.01608 0.00000 0.00000 0.00000 0.00001 28 13 H 1S -0.01590 0.00000 0.00000 0.00000 0.00001 29 14 C 1S 0.00004 0.06306 0.00000 0.00000 0.05884 30 1PX -0.00006 -0.07360 0.00000 0.00000 -0.04034 31 1PY 0.00022 0.56574 0.00000 0.00000 0.56323 32 1PZ 0.00002 0.03012 0.00000 0.00000 -0.00617 33 15 H 1S -0.00002 -0.04283 0.00000 0.00000 -0.00853 34 16 H 1S 0.00003 0.02742 0.00000 0.00000 -0.04263 35 17 C 1S 0.00000 0.00000 -0.00032 -0.00637 0.00000 36 1PX 0.00000 0.00000 -0.08878 0.04066 0.00000 37 1PY 0.00000 0.00000 -0.30870 0.42501 0.00000 38 1PZ 0.00000 0.00000 0.10970 -0.12757 0.00000 39 18 C 1S 0.00000 0.00000 0.00063 -0.00639 0.00000 40 1PX 0.00000 0.00000 0.08213 0.04143 0.00000 41 1PY 0.00000 0.00000 0.30631 0.44978 0.00000 42 1PZ 0.00000 0.00000 -0.03658 -0.08868 0.00000 43 19 H 1S 0.00000 0.00000 -0.05386 0.00549 0.00000 44 20 H 1S 0.00000 0.00000 0.05355 0.00783 0.00000 45 21 C 1S 0.00000 0.00000 0.02725 -0.07447 0.00000 46 1PX 0.00000 0.00000 -0.03756 -0.12180 0.00000 47 1PY 0.00000 0.00000 0.22783 0.45893 0.00000 48 1PZ 0.00000 0.00000 -0.03508 -0.22878 0.00000 49 22 H 1S 0.00000 0.00000 0.05239 -0.00895 0.00000 50 23 H 1S 0.00000 0.00000 0.07613 -0.02180 0.00000 51 24 C 1S 0.00000 0.00000 -0.05846 0.04314 0.00000 52 1PX 0.00000 0.00000 0.04879 -0.05135 0.00000 53 1PY 0.00000 0.00000 -0.47701 -0.01736 0.00000 54 1PZ 0.00000 0.00000 0.29180 -0.03503 0.00000 55 25 H 1S 0.00000 0.00000 -0.00882 0.09687 0.00000 56 26 H 1S 0.00000 0.00000 0.04150 -0.00784 0.00000 57 27 C 1S 0.00000 0.00000 -0.02387 -0.07571 0.00000 58 1PX 0.00000 0.00000 0.04020 -0.13349 0.00000 59 1PY 0.00000 0.00000 -0.23795 0.49782 0.00000 60 1PZ 0.00000 0.00000 0.08483 -0.03273 0.00000 61 28 H 1S 0.00000 0.00000 -0.07517 -0.02520 0.00000 62 29 H 1S 0.00000 0.00000 -0.05192 -0.01123 0.00000 63 30 C 1S 0.00000 0.00000 0.05654 0.04580 0.00000 64 1PX 0.00000 0.00000 -0.06798 -0.05906 0.00000 65 1PY 0.00000 0.00000 0.55571 0.02468 0.00000 66 1PZ 0.00000 0.00000 0.01776 0.03285 0.00000 67 31 H 1S 0.00000 0.00000 -0.04109 -0.00961 0.00000 68 32 H 1S 0.00000 0.00000 0.00438 0.09719 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.01730 0.03065 0.03301 0.06964 0.09824 1 1 C 1S 0.00000 0.00000 0.00001 0.05326 0.00000 2 1PX 0.00000 0.00000 -0.00001 -0.06540 0.00000 3 1PY 0.00000 0.00000 -0.00004 -0.55249 0.00000 4 1PZ 0.00000 0.00000 0.00001 0.14083 0.00000 5 2 C 1S 0.00000 0.00000 -0.00001 -0.05327 0.00000 6 1PX 0.00000 0.00000 0.00000 0.06459 0.00000 7 1PY 0.00000 0.00000 0.00001 0.55317 0.00000 8 1PZ 0.00000 0.00000 -0.00001 -0.13293 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 -0.00737 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00756 0.00000 11 5 C 1S 0.00000 0.00000 0.07884 -0.00002 0.00000 12 1PX 0.00000 0.00000 0.15580 -0.00001 0.00000 13 1PY 0.00000 0.00000 -0.63418 0.00004 0.00000 14 1PZ 0.00000 0.00000 0.24757 -0.00002 0.00000 15 6 H 1S 0.00000 0.00000 -0.04915 0.00001 0.00000 16 7 H 1S 0.00000 0.00000 -0.04892 0.00001 0.00000 17 8 C 1S 0.00000 0.00000 -0.00001 0.03606 0.00000 18 1PX 0.00000 0.00000 -0.00001 -0.03969 0.00000 19 1PY 0.00000 0.00000 0.00002 0.35807 0.00000 20 1PZ 0.00000 0.00000 -0.00005 -0.18803 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.05569 0.00000 22 10 H 1S 0.00000 0.00000 0.00001 0.01053 0.00000 23 11 C 1S 0.00000 0.00000 -0.07897 0.00000 0.00000 24 1PX 0.00000 0.00000 -0.16592 0.00000 0.00000 25 1PY 0.00000 0.00000 0.67148 -0.00002 0.00000 26 1PZ 0.00000 0.00000 -0.10863 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.04872 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.04891 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00001 -0.03602 0.00000 30 1PX 0.00000 0.00000 -0.00001 0.05173 0.00000 31 1PY 0.00000 0.00000 0.00001 -0.40001 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.01282 0.00000 33 15 H 1S 0.00000 0.00000 -0.00001 -0.01028 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.05569 0.00000 35 17 C 1S 0.00422 0.01677 0.00000 0.00000 0.05367 36 1PX -0.03904 -0.03747 0.00000 0.00000 -0.06506 37 1PY -0.28601 -0.43489 0.00000 0.00000 -0.40813 38 1PZ 0.11934 0.11832 0.00000 0.00000 0.10280 39 18 C 1S 0.00429 -0.01677 0.00000 0.00000 -0.05368 40 1PX -0.03281 0.03592 0.00000 0.00000 0.06462 41 1PY -0.31187 0.43763 0.00000 0.00000 0.40967 42 1PZ 0.02842 -0.09991 0.00000 0.00000 -0.09721 43 19 H 1S 0.03355 -0.01085 0.00000 0.00000 -0.00103 44 20 H 1S 0.03352 0.01111 0.00000 0.00000 0.00101 45 21 C 1S -0.04555 0.06989 0.00000 0.00000 -0.05838 46 1PX -0.04873 0.11944 0.00000 0.00000 -0.08056 47 1PY 0.21013 -0.47457 0.00000 0.00000 0.34140 48 1PZ -0.10098 0.20230 0.00000 0.00000 -0.15116 49 22 H 1S -0.04841 -0.04317 0.00000 0.00000 -0.00077 50 23 H 1S -0.04260 -0.03136 0.00000 0.00000 0.00194 51 24 C 1S 0.08129 -0.01797 0.00000 0.00000 0.04916 52 1PX -0.03996 -0.00072 0.00000 0.00000 -0.05031 53 1PY 0.50127 0.03915 0.00000 0.00000 0.35009 54 1PZ -0.28065 -0.00387 0.00000 0.00000 -0.19452 55 25 H 1S -0.01176 -0.07276 0.00000 0.00000 -0.01731 56 26 H 1S -0.00708 -0.00183 0.00000 0.00000 0.02127 57 27 C 1S -0.04514 -0.07030 0.00000 0.00000 0.05852 58 1PX -0.05358 -0.12920 0.00000 0.00000 0.08825 59 1PY 0.22753 0.51061 0.00000 0.00000 -0.36950 60 1PZ -0.01858 -0.06678 0.00000 0.00000 0.04242 61 28 H 1S -0.04289 0.03117 0.00000 0.00000 -0.00192 62 29 H 1S -0.04868 0.04291 0.00000 0.00000 0.00084 63 30 C 1S 0.08127 0.01847 0.00000 0.00000 -0.04933 64 1PX -0.05960 -0.00046 0.00000 0.00000 0.06369 65 1PY 0.57273 -0.03247 0.00000 0.00000 -0.39898 66 1PZ -0.00098 0.01540 0.00000 0.00000 0.00480 67 31 H 1S -0.00712 0.00188 0.00000 0.00000 -0.02127 68 32 H 1S -0.01226 0.07274 0.00000 0.00000 0.01733 41 42 43 44 45 V V V V V Eigenvalues -- 0.17626 0.18494 0.18853 0.19365 0.20525 1 1 C 1S -0.19006 0.00000 -0.05667 0.00000 0.00000 2 1PX -0.10009 0.00000 0.42350 0.00000 0.00000 3 1PY 0.16103 0.00000 -0.07127 0.00000 0.00000 4 1PZ 0.56422 0.00000 -0.00284 0.00000 0.00000 5 2 C 1S 0.18932 0.00000 -0.05679 0.00000 0.00001 6 1PX 0.02038 0.00000 0.42038 0.00000 -0.00001 7 1PY 0.13158 0.00000 -0.04746 0.00000 0.00000 8 1PZ 0.58054 0.00000 0.09227 0.00000 -0.00001 9 3 H 1S -0.09163 0.00000 -0.33239 0.00000 0.00000 10 4 H 1S 0.09245 0.00000 -0.33445 0.00000 -0.00001 11 5 C 1S 0.00002 0.00000 0.00001 0.00000 -0.21188 12 1PX 0.00000 0.00000 0.00000 0.00000 -0.04250 13 1PY -0.00001 0.00000 0.00000 0.00000 0.22013 14 1PZ 0.00001 0.00000 0.00001 0.00000 0.59434 15 6 H 1S -0.00001 0.00000 0.00000 0.00000 -0.14958 16 7 H 1S -0.00001 0.00000 -0.00001 0.00000 -0.17458 17 8 C 1S -0.03869 0.00000 0.14926 0.00000 0.00001 18 1PX -0.09636 0.00000 0.36794 0.00000 0.00001 19 1PY 0.12461 0.00000 -0.02158 0.00000 0.00001 20 1PZ 0.15080 0.00000 -0.06835 0.00000 0.00002 21 9 H 1S 0.07052 0.00000 0.18323 0.00000 0.00001 22 10 H 1S -0.21491 0.00000 -0.04244 0.00000 -0.00002 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.21408 24 1PX 0.00000 0.00000 0.00001 0.00000 -0.01786 25 1PY 0.00000 0.00000 0.00001 0.00000 0.09861 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.62579 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.15004 28 13 H 1S 0.00000 0.00000 0.00001 0.00000 0.16957 29 14 C 1S 0.03791 0.00000 0.14969 0.00000 -0.00002 30 1PX 0.07172 0.00000 0.35761 0.00000 -0.00001 31 1PY -0.03390 0.00000 0.02622 0.00000 0.00000 32 1PZ 0.20487 0.00000 0.11787 0.00000 -0.00001 33 15 H 1S 0.21709 0.00000 -0.04263 0.00000 0.00000 34 16 H 1S -0.07074 0.00000 0.18558 0.00000 0.00001 35 17 C 1S 0.00000 -0.14347 0.00000 -0.07200 0.00000 36 1PX 0.00000 -0.10974 0.00000 0.41608 0.00000 37 1PY 0.00000 0.15757 0.00000 -0.07491 0.00000 38 1PZ 0.00000 0.54091 0.00000 -0.01662 0.00000 39 18 C 1S 0.00000 0.14336 0.00000 -0.07238 0.00000 40 1PX 0.00000 0.03358 0.00000 0.40783 0.00000 41 1PY 0.00000 0.12367 0.00000 -0.04409 0.00000 42 1PZ 0.00000 0.55962 0.00000 0.10384 0.00000 43 19 H 1S 0.00000 -0.11085 0.00000 -0.31070 0.00000 44 20 H 1S 0.00000 0.11067 0.00000 -0.31070 0.00000 45 21 C 1S 0.00000 -0.01090 0.00000 -0.00311 0.00000 46 1PX 0.00000 -0.00132 0.00000 -0.01022 0.00000 47 1PY 0.00000 0.00630 0.00000 0.00579 0.00000 48 1PZ 0.00000 0.02270 0.00000 -0.00406 0.00000 49 22 H 1S 0.00000 -0.00906 0.00000 -0.00541 0.00000 50 23 H 1S 0.00000 -0.00327 0.00000 0.00748 0.00000 51 24 C 1S 0.00000 -0.03951 0.00000 0.14398 0.00000 52 1PX 0.00000 -0.11264 0.00000 0.38685 0.00000 53 1PY 0.00000 0.14116 0.00000 -0.01257 0.00000 54 1PZ 0.00000 0.18972 0.00000 -0.06231 0.00000 55 25 H 1S 0.00000 0.07528 0.00000 0.20579 0.00000 56 26 H 1S 0.00000 -0.24690 0.00000 -0.04543 0.00000 57 27 C 1S 0.00000 0.01087 0.00000 -0.00309 0.00000 58 1PX 0.00000 -0.00184 0.00000 -0.01046 0.00000 59 1PY 0.00000 0.00538 0.00000 0.00672 0.00000 60 1PZ 0.00000 0.02292 0.00000 -0.00046 0.00000 61 28 H 1S 0.00000 0.00330 0.00000 0.00749 0.00000 62 29 H 1S 0.00000 0.00909 0.00000 -0.00534 0.00000 63 30 C 1S 0.00000 0.03959 0.00000 0.14407 0.00000 64 1PX 0.00000 0.08261 0.00000 0.37506 0.00000 65 1PY 0.00000 -0.02947 0.00000 0.03173 0.00000 66 1PZ 0.00000 0.24709 0.00000 0.11025 0.00000 67 31 H 1S 0.00000 0.24696 0.00000 -0.04569 0.00000 68 32 H 1S 0.00000 -0.07513 0.00000 0.20597 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 0.20557 0.20967 0.21007 0.21232 0.21308 1 1 C 1S 0.00003 0.00000 0.00000 -0.42998 -0.31969 2 1PX -0.00002 0.00000 0.00000 0.18588 0.11840 3 1PY 0.00001 0.00000 0.00000 -0.07907 -0.07566 4 1PZ 0.00002 0.00000 0.00000 0.03249 -0.16635 5 2 C 1S 0.00002 0.00000 0.00000 0.48683 -0.23833 6 1PX -0.00001 0.00000 0.00000 -0.19600 0.04617 7 1PY 0.00000 0.00000 0.00000 0.07342 0.03178 8 1PZ -0.00002 0.00000 0.00000 -0.07219 0.17970 9 3 H 1S -0.00002 0.00000 0.00000 0.17868 0.22851 10 4 H 1S -0.00001 0.00000 0.00000 -0.22556 0.20095 11 5 C 1S 0.00653 0.00000 0.00000 0.00005 -0.00004 12 1PX 0.42756 0.00000 0.00000 0.00000 0.00004 13 1PY 0.09937 0.00000 0.00000 0.00000 0.00002 14 1PZ -0.01500 0.00000 0.00000 0.00000 0.00002 15 6 H 1S 0.39744 0.00000 0.00000 -0.00003 0.00006 16 7 H 1S -0.38961 0.00000 0.00000 -0.00003 -0.00003 17 8 C 1S -0.00003 0.00000 0.00000 0.22055 0.19539 18 1PX -0.00001 0.00000 0.00000 0.34099 0.09042 19 1PY 0.00002 0.00000 0.00000 -0.03420 -0.22507 20 1PZ 0.00003 0.00000 0.00000 -0.06782 -0.33472 21 9 H 1S 0.00003 0.00000 0.00000 0.09152 -0.26563 22 10 H 1S -0.00002 0.00000 0.00000 -0.09846 0.24525 23 11 C 1S -0.00609 0.00000 0.00000 -0.00002 0.00005 24 1PX 0.42410 0.00000 0.00000 0.00001 0.00003 25 1PY 0.10239 0.00000 0.00000 -0.00001 0.00001 26 1PZ -0.01485 0.00000 0.00000 -0.00003 0.00001 27 12 H 1S -0.39642 0.00000 0.00000 0.00000 -0.00007 28 13 H 1S 0.38672 0.00000 0.00000 0.00000 0.00000 29 14 C 1S -0.00002 0.00000 0.00000 -0.25273 0.14778 30 1PX 0.00000 0.00000 0.00000 -0.33121 -0.03344 31 1PY 0.00000 0.00000 0.00000 -0.00686 -0.03713 32 1PZ -0.00004 0.00000 0.00000 -0.19451 0.38498 33 15 H 1S -0.00002 0.00000 0.00000 0.05012 0.26603 34 16 H 1S 0.00003 0.00000 0.00000 -0.04133 -0.28719 35 17 C 1S 0.00000 0.00633 0.02404 0.00000 0.00000 36 1PX 0.00000 0.00371 -0.00559 0.00000 0.00000 37 1PY 0.00000 -0.00033 0.00255 0.00000 0.00000 38 1PZ 0.00000 -0.03789 0.01701 0.00000 0.00000 39 18 C 1S 0.00000 -0.00617 0.02403 0.00000 0.00000 40 1PX 0.00000 0.00117 -0.00316 0.00000 0.00000 41 1PY 0.00000 -0.01799 -0.00591 0.00000 0.00000 42 1PZ 0.00000 -0.03368 -0.01624 0.00000 0.00000 43 19 H 1S 0.00000 0.01447 -0.02083 0.00000 0.00000 44 20 H 1S 0.00000 -0.01454 -0.02065 0.00000 0.00000 45 21 C 1S 0.00000 -0.20537 -0.02369 0.00000 0.00000 46 1PX 0.00000 -0.05797 0.42543 0.00000 0.00000 47 1PY 0.00000 0.22380 0.09086 0.00000 0.00000 48 1PZ 0.00000 0.58768 -0.01978 0.00000 0.00000 49 22 H 1S 0.00000 -0.16291 0.41332 0.00000 0.00000 50 23 H 1S 0.00000 -0.16882 -0.36464 0.00000 0.00000 51 24 C 1S 0.00000 0.02907 -0.01885 0.00000 0.00000 52 1PX 0.00000 -0.00398 0.00675 0.00000 0.00000 53 1PY 0.00000 -0.00345 0.02756 0.00000 0.00000 54 1PZ 0.00000 0.00271 0.03464 0.00000 0.00000 55 25 H 1S 0.00000 -0.01941 0.03862 0.00000 0.00000 56 26 H 1S 0.00000 -0.02658 -0.02796 0.00000 0.00000 57 27 C 1S 0.00000 0.20491 -0.02613 0.00000 0.00000 58 1PX 0.00000 -0.02076 0.42257 0.00000 0.00000 59 1PY 0.00000 0.08789 0.10238 0.00000 0.00000 60 1PZ 0.00000 0.62543 0.02113 0.00000 0.00000 61 28 H 1S 0.00000 0.16455 -0.36685 0.00000 0.00000 62 29 H 1S 0.00000 0.16805 0.41149 0.00000 0.00000 63 30 C 1S 0.00000 -0.02932 -0.01840 0.00000 0.00000 64 1PX 0.00000 0.00378 0.01221 0.00000 0.00000 65 1PY 0.00000 0.00456 0.00784 0.00000 0.00000 66 1PZ 0.00000 0.00097 -0.04246 0.00000 0.00000 67 31 H 1S 0.00000 0.02653 -0.02839 0.00000 0.00000 68 32 H 1S 0.00000 0.01973 0.03849 0.00000 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 0.21628 0.21821 0.21826 0.22491 0.22900 1 1 C 1S 0.00000 0.00000 -0.18617 0.00000 0.00000 2 1PX 0.00000 0.00000 -0.34522 0.00000 0.00000 3 1PY 0.00000 0.00000 0.04703 0.00000 0.00000 4 1PZ 0.00000 0.00000 -0.00692 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.17917 0.00000 0.00000 6 1PX 0.00000 0.00000 0.34190 0.00000 0.00000 7 1PY 0.00000 0.00000 -0.03219 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.06553 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.40412 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 -0.39695 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 0.03811 0.00000 0.00000 18 1PX 0.00000 0.00000 -0.25295 0.00000 0.00000 19 1PY 0.00000 0.00000 -0.08240 0.00000 0.00000 20 1PZ 0.00000 0.00000 -0.08799 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 -0.32478 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.07480 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00001 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 -0.00001 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 -0.03295 0.00000 0.00000 30 1PX 0.00000 0.00000 0.26041 0.00000 0.00000 31 1PY 0.00000 0.00000 0.03731 0.00000 0.00000 32 1PZ 0.00000 0.00000 -0.07095 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 -0.06658 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.31286 0.00000 0.00000 35 17 C 1S -0.24144 -0.35251 0.00000 -0.34036 -0.00666 36 1PX 0.10833 0.28813 0.00000 -0.20648 0.10122 37 1PY -0.05292 -0.10017 0.00000 0.02572 -0.00682 38 1PZ -0.13491 0.01319 0.00000 0.03625 -0.02532 39 18 C 1S -0.24249 0.35199 0.00000 0.34008 -0.00588 40 1PX 0.08883 -0.28339 0.00000 0.19888 0.09708 41 1PY 0.02133 0.08467 0.00000 0.00163 0.00965 42 1PZ 0.15651 -0.07345 0.00000 0.07075 0.03884 43 19 H 1S 0.16602 0.04827 0.00000 0.39988 -0.05145 44 20 H 1S 0.16615 -0.04822 0.00000 -0.39950 -0.05207 45 21 C 1S 0.01630 0.00715 0.00000 0.08915 0.09914 46 1PX 0.03776 -0.00831 0.00000 -0.03266 -0.00188 47 1PY 0.03115 0.01467 0.00000 0.01559 0.04559 48 1PZ 0.01124 -0.01220 0.00000 -0.03090 0.05868 49 22 H 1S 0.02789 -0.00302 0.00000 -0.07181 -0.07832 50 23 H 1S -0.06323 -0.00455 0.00000 -0.03602 -0.10349 51 24 C 1S 0.14510 0.21356 0.00000 0.16667 0.39956 52 1PX 0.02561 0.41441 0.00000 -0.12579 -0.15358 53 1PY -0.23100 0.00762 0.00000 -0.10113 -0.01298 54 1PZ -0.35697 -0.01377 0.00000 -0.10290 0.13998 55 25 H 1S -0.28627 0.20113 0.00000 -0.31397 -0.32121 56 26 H 1S 0.29835 -0.14812 0.00000 0.00169 -0.38419 57 27 C 1S 0.01619 -0.00710 0.00000 -0.08922 0.09945 58 1PX 0.03991 0.00960 0.00000 0.03582 0.00733 59 1PY 0.02321 -0.01835 0.00000 -0.02743 0.01211 60 1PZ -0.02017 -0.00256 0.00000 -0.01510 -0.07279 61 28 H 1S -0.06335 0.00426 0.00000 0.03612 -0.10371 62 29 H 1S 0.02780 0.00322 0.00000 0.07185 -0.07831 63 30 C 1S 0.14568 -0.21320 0.00000 -0.16707 0.39970 64 1PX -0.02775 -0.40903 0.00000 0.14173 -0.13434 65 1PY -0.03138 -0.02718 0.00000 0.04402 -0.08363 66 1PZ 0.42418 -0.06099 0.00000 -0.12113 -0.13589 67 31 H 1S 0.29809 0.14893 0.00000 -0.00120 -0.38471 68 32 H 1S -0.28598 -0.20168 0.00000 0.31443 -0.32106 56 57 58 59 60 V V V V V Eigenvalues -- 0.22944 0.23009 0.23474 0.23493 0.23605 1 1 C 1S -0.00005 0.05039 -0.27249 0.00000 -0.06051 2 1PX -0.00012 0.11340 -0.08559 0.00000 0.14705 3 1PY -0.00006 0.00885 -0.07106 0.00000 0.07348 4 1PZ -0.00020 0.02643 -0.19167 0.00000 0.27057 5 2 C 1S -0.00019 0.05113 -0.24859 0.00000 0.11154 6 1PX -0.00006 0.11231 -0.15102 0.00000 -0.15820 7 1PY -0.00002 0.00109 0.03924 0.00000 0.05313 8 1PZ -0.00003 -0.00305 0.23866 0.00000 0.20769 9 3 H 1S 0.00021 -0.11976 0.32376 0.00000 -0.18706 10 4 H 1S 0.00015 -0.11345 0.35428 0.00000 0.12053 11 5 C 1S 0.49260 0.00069 0.00013 0.00000 -0.00065 12 1PX -0.02700 -0.00002 -0.00001 0.00000 0.00005 13 1PY 0.08971 0.00018 0.00005 0.00000 -0.00025 14 1PZ -0.04865 0.00026 0.00017 0.00000 -0.00062 15 6 H 1S -0.35590 -0.00057 -0.00015 0.00000 0.00068 16 7 H 1S -0.34836 -0.00061 -0.00015 0.00000 0.00070 17 8 C 1S -0.00005 0.38051 0.12631 0.00000 -0.17325 18 1PX 0.00015 -0.21815 0.23527 0.00000 -0.03262 19 1PY 0.00008 -0.01808 0.07737 0.00000 -0.17005 20 1PZ 0.00013 0.10594 0.17374 0.00000 -0.38553 21 9 H 1S 0.00018 -0.36755 0.16001 0.00000 -0.07642 22 10 H 1S -0.00007 -0.34671 -0.25281 0.00000 0.48219 23 11 C 1S -0.49097 0.00013 0.00034 0.00000 -0.00109 24 1PX 0.02971 0.00001 0.00000 0.00000 0.00002 25 1PY -0.10126 -0.00009 0.00002 0.00000 -0.00003 26 1PZ 0.00290 -0.00032 -0.00019 0.00000 0.00069 27 12 H 1S 0.34733 -0.00019 -0.00031 0.00000 0.00101 28 13 H 1S 0.35405 -0.00020 -0.00031 0.00000 0.00104 29 14 C 1S -0.00028 0.39020 0.15365 0.00000 0.13202 30 1PX 0.00020 -0.20122 0.27081 0.00000 0.03899 31 1PY 0.00005 -0.07612 -0.01354 0.00000 -0.02960 32 1PZ 0.00021 -0.12302 -0.24190 0.00000 -0.36152 33 15 H 1S 0.00035 -0.36279 -0.34514 0.00000 -0.40383 34 16 H 1S 0.00027 -0.36994 0.17730 0.00000 0.05067 35 17 C 1S 0.00000 0.00000 0.00000 -0.07389 0.00000 36 1PX 0.00000 0.00000 0.00000 -0.08151 0.00000 37 1PY 0.00000 0.00000 0.00000 -0.00886 0.00000 38 1PZ 0.00000 0.00000 0.00000 -0.00820 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.07397 0.00000 40 1PX 0.00000 0.00000 0.00000 0.08211 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00657 0.00000 42 1PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.11432 0.00000 44 20 H 1S 0.00000 0.00000 0.00000 -0.11439 0.00000 45 21 C 1S 0.00000 0.00000 0.00000 -0.47069 0.00000 46 1PX 0.00000 0.00000 0.00000 0.12519 0.00000 47 1PY 0.00000 0.00000 0.00000 -0.05861 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.05590 0.00000 49 22 H 1S 0.00000 0.00000 0.00000 0.40756 0.00000 50 23 H 1S 0.00000 0.00000 0.00000 0.25296 0.00000 51 24 C 1S 0.00000 0.00000 0.00000 -0.00841 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00382 0.00000 53 1PY 0.00000 0.00000 0.00000 0.01093 0.00000 54 1PZ 0.00000 0.00000 0.00000 -0.01863 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 -0.00310 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00039 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.47089 0.00000 58 1PX 0.00000 0.00000 0.00000 -0.12937 0.00000 59 1PY 0.00000 0.00000 0.00000 0.07414 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00417 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 -0.25320 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 -0.40775 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00802 0.00000 64 1PX 0.00000 0.00000 0.00000 -0.00162 0.00000 65 1PY 0.00000 0.00000 0.00000 -0.01860 0.00000 66 1PZ 0.00000 0.00000 0.00000 -0.01130 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00339 0.00000 61 62 63 64 65 V V V V V Eigenvalues -- 0.23751 0.23824 0.23943 0.23972 0.24443 1 1 C 1S 0.00002 0.00000 0.00001 0.00000 0.00000 2 1PX 0.00037 0.00000 0.00001 0.00000 0.00000 3 1PY 0.00020 0.00000 0.00000 0.00000 0.00000 4 1PZ 0.00073 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.00032 0.00000 -0.00001 0.00000 0.00000 6 1PX -0.00050 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00009 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00032 0.00000 0.00000 0.00000 0.00000 9 3 H 1S -0.00060 0.00000 -0.00001 0.00000 0.00000 10 4 H 1S 0.00027 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.37460 0.00000 -0.00286 0.00000 0.00000 12 1PX -0.03175 0.00000 -0.47765 0.00000 0.00000 13 1PY 0.13700 0.00000 -0.11714 0.00000 0.00000 14 1PZ 0.25593 0.00000 0.00232 0.00000 0.00000 15 6 H 1S -0.36627 0.00000 -0.35693 0.00000 0.00000 16 7 H 1S -0.37035 0.00000 0.35756 0.00000 0.00000 17 8 C 1S -0.00076 0.00000 0.00002 0.00000 0.00000 18 1PX -0.00008 0.00000 -0.00001 0.00000 0.00000 19 1PY -0.00042 0.00000 0.00000 0.00000 0.00000 20 1PZ -0.00113 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.00004 0.00000 -0.00002 0.00000 0.00000 22 10 H 1S 0.00159 0.00000 -0.00002 0.00000 0.00000 23 11 C 1S 0.37529 0.00000 0.00810 0.00000 0.00000 24 1PX -0.00049 0.00000 0.47944 0.00000 0.00000 25 1PY -0.00529 0.00000 0.12030 0.00000 0.00000 26 1PZ -0.29561 0.00000 0.00359 0.00000 0.00000 27 12 H 1S -0.36771 0.00000 -0.36493 0.00000 0.00000 28 13 H 1S -0.37363 0.00000 0.35394 0.00000 0.00000 29 14 C 1S -0.00034 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00021 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00006 0.00000 0.00000 0.00000 0.00000 32 1PZ -0.00058 0.00000 0.00001 0.00000 0.00000 33 15 H 1S -0.00027 0.00000 0.00001 0.00000 0.00000 34 16 H 1S 0.00057 0.00000 -0.00001 0.00000 0.00000 35 17 C 1S 0.00000 -0.15177 0.00000 -0.29799 -0.01253 36 1PX 0.00000 0.10885 0.00000 -0.12716 0.01621 37 1PY 0.00000 0.06799 0.00000 -0.08164 0.00585 38 1PZ 0.00000 0.28416 0.00000 -0.24018 0.02430 39 18 C 1S 0.00000 0.15098 0.00000 -0.29841 0.01282 40 1PX 0.00000 -0.14746 0.00000 -0.15982 -0.01839 41 1PY 0.00000 0.07253 0.00000 0.03865 0.00559 42 1PZ 0.00000 0.26579 0.00000 0.23048 0.02171 43 19 H 1S 0.00000 -0.10978 0.00000 0.39641 -0.01141 44 20 H 1S 0.00000 0.11082 0.00000 0.39640 0.01038 45 21 C 1S 0.00000 -0.02683 0.00000 -0.04541 0.10366 46 1PX 0.00000 -0.02928 0.00000 -0.00162 0.46156 47 1PY 0.00000 -0.00310 0.00000 -0.01557 0.13112 48 1PZ 0.00000 0.04033 0.00000 -0.03073 -0.01016 49 22 H 1S 0.00000 -0.02326 0.00000 0.04114 0.27478 50 23 H 1S 0.00000 0.01899 0.00000 0.04597 -0.42233 51 24 C 1S 0.00000 -0.18676 0.00000 0.09266 0.00230 52 1PX 0.00000 0.04861 0.00000 0.24940 -0.00483 53 1PY 0.00000 -0.13537 0.00000 0.06964 -0.01565 54 1PZ 0.00000 -0.34451 0.00000 0.14812 -0.02167 55 25 H 1S 0.00000 0.02509 0.00000 0.17199 -0.01732 56 26 H 1S 0.00000 0.43433 0.00000 -0.19969 0.02366 57 27 C 1S 0.00000 0.02663 0.00000 -0.04523 -0.11138 58 1PX 0.00000 0.02383 0.00000 -0.00607 -0.46079 59 1PY 0.00000 0.02297 0.00000 0.00096 -0.13522 60 1PZ 0.00000 0.03748 0.00000 0.03382 0.00033 61 28 H 1S 0.00000 -0.01874 0.00000 0.04577 0.43018 62 29 H 1S 0.00000 0.02338 0.00000 0.04098 -0.26745 63 30 C 1S 0.00000 0.18654 0.00000 0.09222 0.00007 64 1PX 0.00000 0.00188 0.00000 0.26846 0.00658 65 1PY 0.00000 -0.04737 0.00000 -0.00120 0.00367 66 1PZ 0.00000 -0.37024 0.00000 -0.12869 -0.02563 67 31 H 1S 0.00000 -0.43417 0.00000 -0.19863 -0.02518 68 32 H 1S 0.00000 -0.02441 0.00000 0.17181 0.01450 66 67 68 V V V Eigenvalues -- 0.24459 0.24541 0.24927 1 1 C 1S 0.00000 -0.05168 0.00000 2 1PX 0.00000 -0.27194 0.00000 3 1PY 0.00000 -0.00836 0.00000 4 1PZ 0.00000 -0.03747 0.00000 5 2 C 1S 0.00000 0.04834 0.00000 6 1PX 0.00000 0.27292 0.00000 7 1PY 0.00000 -0.00110 0.00000 8 1PZ 0.00000 0.00104 0.00000 9 3 H 1S 0.00000 0.21985 0.00000 10 4 H 1S 0.00000 -0.21550 0.00000 11 5 C 1S 0.00000 0.00021 0.00000 12 1PX 0.00000 -0.00003 0.00000 13 1PY 0.00000 0.00009 0.00000 14 1PZ 0.00000 0.00009 0.00000 15 6 H 1S 0.00000 -0.00021 0.00000 16 7 H 1S 0.00000 -0.00019 0.00000 17 8 C 1S 0.00000 -0.35330 0.00000 18 1PX 0.00000 0.17913 0.00000 19 1PY 0.00000 0.09516 0.00000 20 1PZ 0.00000 0.02734 0.00000 21 9 H 1S 0.00000 0.42568 0.00000 22 10 H 1S 0.00000 0.17343 0.00000 23 11 C 1S 0.00000 0.00007 0.00000 24 1PX 0.00000 0.00002 0.00000 25 1PY 0.00000 -0.00001 0.00000 26 1PZ 0.00000 -0.00011 0.00000 27 12 H 1S 0.00000 -0.00010 0.00000 28 13 H 1S 0.00000 -0.00008 0.00000 29 14 C 1S 0.00000 0.35176 0.00000 30 1PX 0.00000 -0.18057 0.00000 31 1PY 0.00000 -0.07636 0.00000 32 1PZ 0.00000 0.04689 0.00000 33 15 H 1S 0.00000 -0.17162 0.00000 34 16 H 1S 0.00000 -0.42248 0.00000 35 17 C 1S 0.01779 0.00000 -0.06280 36 1PX 0.04432 0.00000 -0.32359 37 1PY -0.00966 0.00000 -0.01042 38 1PZ 0.02088 0.00000 -0.07372 39 18 C 1S 0.01773 0.00000 0.06281 40 1PX 0.04726 0.00000 0.33044 41 1PY -0.01712 0.00000 -0.01526 42 1PZ -0.00827 0.00000 -0.02703 43 19 H 1S -0.05120 0.00000 0.28388 44 20 H 1S -0.05198 0.00000 -0.28379 45 21 C 1S -0.36039 0.00000 0.06491 46 1PX 0.00530 0.00000 0.00402 47 1PY -0.13701 0.00000 -0.00463 48 1PZ -0.24692 0.00000 0.01839 49 22 H 1S 0.32859 0.00000 -0.05612 50 23 H 1S 0.37883 0.00000 -0.05684 51 24 C 1S 0.10153 0.00000 -0.31182 52 1PX -0.07231 0.00000 0.14839 53 1PY 0.00031 0.00000 0.10443 54 1PZ -0.01655 0.00000 0.07640 55 25 H 1S -0.12815 0.00000 0.38457 56 26 H 1S -0.06177 0.00000 0.10424 57 27 C 1S -0.35788 0.00000 -0.06449 58 1PX -0.02130 0.00000 -0.00617 59 1PY 0.00086 0.00000 0.01273 60 1PZ 0.28057 0.00000 0.01289 61 28 H 1S 0.36947 0.00000 0.05639 62 29 H 1S 0.33413 0.00000 0.05571 63 30 C 1S 0.10199 0.00000 0.31143 64 1PX -0.07419 0.00000 -0.16017 65 1PY 0.00559 0.00000 -0.06020 66 1PZ 0.00546 0.00000 0.09695 67 31 H 1S -0.06144 0.00000 -0.10405 68 32 H 1S -0.12898 0.00000 -0.38411 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10592 2 1PX 0.05561 1.04233 3 1PY -0.01778 0.02823 0.98089 4 1PZ 0.03963 0.02993 0.00264 0.99618 5 2 C 1S 0.28205 0.01762 -0.15488 -0.46246 1.10599 6 1PX -0.04771 0.09531 0.04664 0.04657 0.05965 7 1PY 0.08552 0.03804 0.25890 -0.18726 -0.03257 8 1PZ 0.47803 0.03517 -0.27058 -0.58695 -0.01859 9 3 H 1S 0.56706 0.68052 0.10278 0.41206 -0.02008 10 4 H 1S -0.02010 0.00131 0.01865 0.01843 0.56708 11 5 C 1S 0.00000 -0.00001 -0.00002 0.00001 0.00000 12 1PX 0.00000 0.00000 -0.00001 0.00000 0.00000 13 1PY 0.00000 0.00001 0.00003 -0.00001 0.00000 14 1PZ 0.00000 -0.00001 -0.00002 0.00001 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 0.30005 -0.43247 0.21045 0.16337 -0.00323 18 1PX 0.43098 -0.46397 0.15927 0.26585 0.00507 19 1PY -0.16486 0.25892 0.74103 -0.33576 0.01208 20 1PZ -0.19483 0.21914 -0.44669 0.12737 0.01258 21 9 H 1S 0.00051 0.01756 -0.03823 0.00512 -0.01805 22 10 H 1S -0.01418 0.01166 -0.01488 0.00434 0.04908 23 11 C 1S 0.00000 0.00000 -0.00002 0.00001 0.00000 24 1PX 0.00000 0.00000 -0.00001 0.00000 0.00000 25 1PY -0.00001 0.00001 0.00003 -0.00002 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S -0.00327 0.00741 0.00158 0.00874 0.30004 30 1PX 0.00703 0.00809 0.00532 0.01255 0.39627 31 1PY 0.00476 -0.01596 -0.00096 -0.02164 -0.03733 32 1PZ -0.01600 -0.00718 0.01611 0.02040 0.30394 33 15 H 1S 0.04906 -0.00145 -0.02563 -0.06288 -0.01407 34 16 H 1S -0.01802 0.00141 0.01573 0.01800 0.00065 35 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.05031 7 1PY 0.01162 0.97968 8 1PZ -0.03258 0.00561 0.98516 9 3 H 1S 0.00443 0.00780 -0.02462 0.86016 10 4 H 1S 0.73134 -0.08392 -0.31886 -0.01445 0.86068 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 -0.00001 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00002 0.00000 0.00000 0.00000 14 1PZ 0.00000 -0.00001 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 0.00850 -0.00222 -0.00732 -0.01013 0.04025 18 1PX 0.00848 -0.00021 -0.01503 -0.02654 0.05145 19 1PY -0.01396 0.00774 0.02697 0.00380 -0.04189 20 1PZ 0.01353 -0.00917 0.01324 0.00159 -0.01383 21 9 H 1S 0.00423 0.00520 -0.02296 0.08041 0.00838 22 10 H 1S -0.01046 0.00737 0.06670 -0.01947 -0.01291 23 11 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00001 0.00000 -0.00001 26 1PZ 0.00000 0.00001 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 -0.40039 0.09245 -0.29869 0.04026 -0.01021 30 1PX -0.37993 -0.03352 -0.34788 0.04783 -0.02627 31 1PY 0.08996 0.93218 -0.10005 -0.02844 0.00185 32 1PZ -0.35823 -0.00475 -0.14799 0.03870 -0.00679 33 15 H 1S 0.01149 -0.01505 0.00487 -0.01287 -0.01950 34 16 H 1S 0.01643 -0.03578 0.01598 0.00842 0.08038 35 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.13172 12 1PX -0.00050 1.12245 13 1PY 0.00029 0.03299 0.99788 14 1PZ 0.06921 0.00203 -0.00553 1.03475 15 6 H 1S 0.56218 -0.72071 0.00511 0.36856 0.85806 16 7 H 1S 0.56154 0.63282 0.33999 0.37407 -0.01136 17 8 C 1S -0.00002 0.00000 0.00002 -0.00002 0.00000 18 1PX 0.00001 0.00000 -0.00001 0.00001 0.00000 19 1PY 0.00000 0.00001 -0.00005 0.00001 0.00001 20 1PZ -0.00002 -0.00001 0.00002 -0.00001 0.00000 21 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00001 22 10 H 1S 0.00001 0.00001 -0.00005 0.00002 0.00002 23 11 C 1S 0.30582 0.05306 -0.20606 -0.45547 -0.00765 24 1PX -0.01311 0.14711 -0.17975 0.11703 0.00428 25 1PY 0.03899 -0.17930 0.83572 -0.45432 0.02405 26 1PZ 0.50114 0.08455 -0.32903 -0.53894 -0.02359 27 12 H 1S -0.00770 -0.01665 0.02745 0.00934 0.08213 28 13 H 1S -0.00776 0.00200 0.03229 0.00988 -0.02089 29 14 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 30 1PX 0.00000 0.00000 -0.00001 0.00000 0.00000 31 1PY 0.00001 0.00000 -0.00002 0.00001 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 35 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85794 17 8 C 1S 0.00000 1.13525 18 1PX 0.00000 -0.05649 1.05751 19 1PY 0.00001 0.04387 0.02286 1.01349 20 1PZ 0.00000 0.00587 0.04447 0.03200 1.09924 21 9 H 1S 0.00000 0.56151 -0.69933 -0.23980 -0.32236 22 10 H 1S 0.00002 0.55549 -0.01205 0.32603 0.74610 23 11 C 1S -0.00760 -0.00001 0.00001 0.00000 -0.00001 24 1PX -0.01453 -0.00001 0.00000 0.00000 -0.00001 25 1PY 0.01942 0.00004 -0.00001 -0.00003 0.00006 26 1PZ -0.02321 0.00000 0.00000 0.00001 -0.00001 27 12 H 1S -0.02114 0.00000 0.00000 0.00001 0.00000 28 13 H 1S 0.08214 0.00000 0.00000 0.00001 0.00000 29 14 C 1S 0.00000 -0.03128 0.00637 -0.02348 0.03251 30 1PX 0.00000 0.00976 -0.03131 0.00420 -0.00801 31 1PY 0.00000 -0.03588 -0.00411 -0.27006 0.14952 32 1PZ 0.00000 -0.01618 0.00040 0.00037 0.00348 33 15 H 1S 0.00000 0.01236 -0.00470 0.00769 -0.01178 34 16 H 1S 0.00000 0.00251 0.00060 0.00434 -0.01916 35 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84884 22 10 H 1S -0.00468 0.85937 23 11 C 1S 0.00000 0.00000 1.13187 24 1PX 0.00000 0.00001 0.00838 1.12309 25 1PY -0.00002 -0.00002 -0.03232 0.03017 1.00830 26 1PZ 0.00001 0.00001 -0.06061 -0.00501 0.02210 27 12 H 1S 0.00000 0.00001 0.56160 0.68669 0.14040 28 13 H 1S 0.00001 0.00001 0.56219 -0.66652 -0.19573 29 14 C 1S 0.00250 0.01235 -0.00001 0.00000 0.00000 30 1PX -0.00170 -0.00594 0.00001 0.00000 0.00000 31 1PY 0.01278 0.01216 0.00001 0.00001 -0.00004 32 1PZ 0.01466 0.00595 0.00000 0.00000 0.00000 33 15 H 1S 0.00019 0.00202 0.00000 0.00000 0.00000 34 16 H 1S 0.04153 0.00018 0.00000 0.00000 -0.00001 35 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.01792 27 12 H 1S -0.40578 0.85787 28 13 H 1S -0.41561 -0.01144 0.85815 29 14 C 1S 0.00001 0.00000 0.00000 1.13515 30 1PX 0.00000 0.00000 0.00000 -0.05384 1.07217 31 1PY 0.00000 0.00001 0.00001 0.03468 -0.00210 32 1PZ 0.00000 0.00000 0.00000 -0.03315 -0.05503 33 15 H 1S 0.00000 0.00000 0.00000 0.55542 0.09584 34 16 H 1S 0.00000 0.00000 0.00001 0.56150 -0.74275 35 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.01084 32 1PZ 0.01662 1.09262 33 15 H 1S -0.07094 -0.80566 0.85978 34 16 H 1S -0.08024 0.30373 -0.00457 0.84844 35 17 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 36 1PX 0.00000 0.00000 0.00000 0.00000 0.05685 37 1PY 0.00000 0.00000 0.00000 0.00000 -0.01378 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.03746 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.28490 40 1PX 0.00000 0.00000 0.00000 0.00000 -0.04811 41 1PY 0.00000 0.00000 0.00000 0.00000 0.08971 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.47810 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.56720 44 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.01954 45 21 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00181 46 1PX 0.00000 0.00000 0.00000 0.00000 -0.00587 47 1PY 0.00000 0.00000 0.00000 0.00000 -0.00177 48 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00066 49 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00800 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00072 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.29855 52 1PX 0.00000 0.00000 0.00000 0.00000 0.43078 53 1PY 0.00000 0.00000 0.00000 0.00000 -0.16616 54 1PZ 0.00000 0.00000 0.00000 0.00000 -0.19253 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00167 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 -0.01343 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00624 58 1PX 0.00000 0.00000 0.00000 0.00000 -0.00332 59 1PY 0.00000 0.00000 0.00000 0.00000 0.01353 60 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00357 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00161 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00203 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00276 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00669 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00379 66 1PZ 0.00000 0.00000 0.00000 0.00000 -0.01407 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.04892 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 -0.01652 36 37 38 39 40 36 1PX 1.03679 37 1PY 0.02703 1.01381 38 1PZ 0.03168 -0.01124 1.00262 39 18 C 1S 0.01739 -0.15127 -0.46451 1.10058 40 1PX 0.09812 0.06290 0.04143 0.06074 1.04604 41 1PY 0.05754 0.50621 -0.27023 -0.02812 0.00906 42 1PZ 0.03149 -0.31149 -0.57116 -0.01859 -0.03418 43 19 H 1S 0.67930 0.09013 0.41734 -0.01954 0.00498 44 20 H 1S 0.00230 0.01669 0.01652 0.56721 0.73036 45 21 C 1S -0.00722 -0.02896 0.01134 -0.00625 -0.00057 46 1PX 0.00511 0.01164 -0.00931 -0.00330 -0.00407 47 1PY -0.00475 -0.01672 0.00039 0.01346 0.01095 48 1PZ -0.00202 -0.02512 0.01313 -0.00380 -0.00565 49 22 H 1S -0.00926 -0.04200 0.01831 0.00204 0.00064 50 23 H 1S -0.00067 -0.03285 0.01278 0.00161 -0.00054 51 24 C 1S -0.43211 0.19596 0.16698 -0.00277 0.00917 52 1PX -0.46540 0.15490 0.26892 0.00493 0.00820 53 1PY 0.25296 0.57448 -0.28436 0.01027 -0.01519 54 1PZ 0.22203 -0.35310 0.09785 0.01128 0.01373 55 25 H 1S 0.01730 -0.02513 0.00135 -0.01653 0.00638 56 26 H 1S 0.01167 -0.01152 0.00115 0.04892 -0.01058 57 27 C 1S -0.00136 -0.04620 0.01771 -0.00181 -0.00663 58 1PX -0.00506 -0.07142 0.02300 -0.00596 0.00389 59 1PY 0.01567 0.27208 -0.09521 -0.00142 -0.00392 60 1PZ -0.00100 -0.03776 0.01060 0.00065 0.00402 61 28 H 1S -0.00067 0.00276 0.00027 0.00072 -0.00010 62 29 H 1S 0.00093 0.01036 -0.00477 0.00803 -0.00821 63 30 C 1S 0.00817 0.01651 0.00409 0.29851 -0.40000 64 1PX 0.00747 -0.00770 0.01746 0.39639 -0.38097 65 1PY -0.01748 -0.01974 -0.01240 -0.03952 0.08460 66 1PZ -0.00644 0.02423 0.01517 0.30260 -0.35796 67 31 H 1S -0.00157 -0.02457 -0.06319 -0.01343 0.01133 68 32 H 1S 0.00409 0.05429 0.00408 0.00167 0.01648 41 42 43 44 45 41 1PY 1.02143 42 1PZ 0.00122 0.98593 43 19 H 1S 0.00681 -0.02203 0.86248 44 20 H 1S -0.09757 -0.31748 -0.01510 0.86247 45 21 C 1S -0.04904 0.00651 0.00420 0.00346 1.11902 46 1PX -0.06874 0.01299 0.00767 0.00061 -0.00547 47 1PY 0.26618 -0.04345 -0.02427 -0.00347 0.02661 48 1PZ -0.11269 0.01582 0.00821 0.00100 0.05320 49 22 H 1S 0.01139 -0.00068 0.00015 0.00247 0.55475 50 23 H 1S 0.00228 -0.00164 0.00670 0.00308 0.55446 51 24 C 1S 0.01282 -0.01038 -0.01270 0.03982 0.01367 52 1PX -0.01333 -0.01314 -0.02503 0.05243 -0.00619 53 1PY -0.01764 0.02762 0.00112 -0.04094 0.11125 54 1PZ -0.00822 0.01230 0.00523 -0.01348 -0.07874 55 25 H 1S 0.04584 -0.02895 0.07759 0.00759 0.00532 56 26 H 1S 0.00853 0.06645 -0.01991 -0.01274 -0.00498 57 27 C 1S -0.03111 0.00305 0.00346 0.00421 0.30557 58 1PX 0.01050 0.00345 0.00062 0.00787 -0.01448 59 1PY 0.00090 0.00611 -0.00350 -0.02499 0.04742 60 1PZ 0.03379 -0.00324 0.00087 0.00547 0.49829 61 28 H 1S -0.03510 0.00452 0.00308 0.00669 -0.00745 62 29 H 1S -0.04594 0.00294 0.00247 0.00014 -0.00970 63 30 C 1S 0.07800 -0.29479 0.03982 -0.01270 -0.00427 64 1PX -0.03197 -0.34997 0.04886 -0.02408 0.00537 65 1PY 0.73583 -0.06119 -0.02771 -0.00236 0.01299 66 1PZ -0.00740 -0.14818 0.03809 -0.00833 -0.00717 67 31 H 1S -0.01031 0.00603 -0.01274 -0.01991 0.00904 68 32 H 1S -0.02216 0.01308 0.00759 0.07757 -0.00851 46 47 48 49 50 46 1PX 1.12047 47 1PY 0.03159 1.02496 48 1PZ -0.00031 0.01425 1.01592 49 22 H 1S -0.73232 0.05198 0.34846 0.86255 50 23 H 1S 0.62067 0.38846 0.35371 -0.01059 0.85615 51 24 C 1S 0.03814 -0.12739 0.05531 -0.00043 0.00667 52 1PX -0.00754 0.04347 -0.02029 -0.00433 0.00083 53 1PY 0.08625 -0.39137 0.20050 0.02652 0.01636 54 1PZ -0.06264 0.25315 -0.11240 -0.00749 -0.00694 55 25 H 1S 0.00304 -0.02481 0.00516 0.00612 0.00104 56 26 H 1S -0.00136 0.00241 0.00038 0.00682 0.00619 57 27 C 1S 0.05163 -0.19738 -0.45729 -0.00972 -0.00744 58 1PX 0.13661 -0.13254 0.10245 0.00529 -0.01115 59 1PY -0.13241 0.62675 -0.38875 0.02200 0.00853 60 1PZ 0.07366 -0.28147 -0.55454 -0.02080 -0.01541 61 28 H 1S -0.01276 0.01454 0.00783 0.07691 -0.02616 62 29 H 1S 0.00327 0.02948 0.00820 -0.02605 0.07692 63 30 C 1S -0.00753 0.03309 -0.00994 0.00897 0.00881 64 1PX 0.00393 -0.02197 0.00382 -0.00415 -0.00545 65 1PY -0.00289 0.00396 0.02818 0.04227 0.03988 66 1PZ -0.00178 0.00767 0.00115 0.00357 0.00328 67 31 H 1S -0.00052 0.00211 -0.01472 -0.00197 -0.00232 68 32 H 1S -0.01530 0.05119 -0.02176 0.00584 0.00253 51 52 53 54 55 51 24 C 1S 1.12398 52 1PX -0.04892 1.05964 53 1PY 0.01123 0.03981 1.01104 54 1PZ 0.02527 0.02977 0.04884 1.07389 55 25 H 1S 0.55217 -0.69645 -0.29377 -0.29046 0.85078 56 26 H 1S 0.55288 -0.01110 0.31712 0.75270 -0.00634 57 27 C 1S -0.00428 0.00484 0.01503 0.00071 -0.00851 58 1PX -0.00764 0.00348 0.00160 0.00122 -0.01627 59 1PY 0.03353 -0.02033 -0.01241 -0.00329 0.05473 60 1PZ -0.00816 0.00610 -0.02090 0.01804 -0.00754 61 28 H 1S 0.00882 -0.00364 0.03334 -0.02266 0.00253 62 29 H 1S 0.00896 -0.00223 0.03525 -0.02382 0.00585 63 30 C 1S -0.03375 0.00714 -0.03561 0.04008 0.00453 64 1PX 0.01111 -0.03245 0.01609 -0.01445 -0.00357 65 1PY -0.05010 0.00791 -0.29048 0.16647 0.00331 66 1PZ -0.01688 0.00002 -0.00248 0.00548 0.01588 67 31 H 1S 0.01343 -0.00527 0.00908 -0.01299 0.00060 68 32 H 1S 0.00452 -0.00136 -0.00478 -0.01585 0.04884 56 57 58 59 60 56 26 H 1S 0.86533 57 27 C 1S 0.00903 1.11900 58 1PX -0.00234 0.00234 1.12071 59 1PY 0.00881 -0.00230 0.03279 1.01289 60 1PZ 0.01171 -0.05964 -0.00262 -0.00785 1.02775 61 28 H 1S -0.00233 0.55444 0.67356 0.19251 -0.41292 62 29 H 1S -0.00197 0.55472 -0.67910 -0.14522 -0.42213 63 30 C 1S 0.01342 0.01376 0.04081 -0.13720 0.01782 64 1PX -0.00661 -0.01277 -0.01420 0.06849 -0.00739 65 1PY 0.01399 0.13532 0.11892 -0.51249 0.03610 66 1PZ 0.00626 0.01446 0.01112 -0.02311 0.01533 67 31 H 1S 0.00219 -0.00498 -0.00123 0.00186 -0.00166 68 32 H 1S 0.00059 0.00531 0.00286 -0.02409 0.00776 61 62 63 64 65 61 28 H 1S 0.85614 62 29 H 1S -0.01060 0.86255 63 30 C 1S 0.00667 -0.00044 1.12398 64 1PX 0.00047 -0.00439 -0.04482 1.07049 65 1PY 0.01775 0.02668 -0.00385 0.02324 0.98573 66 1PZ -0.00170 -0.00672 -0.03367 -0.04908 0.00142 67 31 H 1S 0.00619 0.00680 0.55286 0.09735 -0.08174 68 32 H 1S 0.00105 0.00609 0.55216 -0.73755 -0.14267 66 67 68 66 1PZ 1.08818 67 31 H 1S -0.80692 0.86535 68 32 H 1S 0.30229 -0.00635 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10592 2 1PX 0.00000 1.04233 3 1PY 0.00000 0.00000 0.98089 4 1PZ 0.00000 0.00000 0.00000 0.99618 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10599 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 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 35 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.05031 7 1PY 0.00000 0.97968 8 1PZ 0.00000 0.00000 0.98516 9 3 H 1S 0.00000 0.00000 0.00000 0.86016 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86068 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 35 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.13172 12 1PX 0.00000 1.12245 13 1PY 0.00000 0.00000 0.99788 14 1PZ 0.00000 0.00000 0.00000 1.03475 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85806 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 35 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85794 17 8 C 1S 0.00000 1.13525 18 1PX 0.00000 0.00000 1.05751 19 1PY 0.00000 0.00000 0.00000 1.01349 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.09924 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 35 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84884 22 10 H 1S 0.00000 0.85937 23 11 C 1S 0.00000 0.00000 1.13187 24 1PX 0.00000 0.00000 0.00000 1.12309 25 1PY 0.00000 0.00000 0.00000 0.00000 1.00830 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 35 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.01792 27 12 H 1S 0.00000 0.85787 28 13 H 1S 0.00000 0.00000 0.85815 29 14 C 1S 0.00000 0.00000 0.00000 1.13515 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07217 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 35 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.01084 32 1PZ 0.00000 1.09262 33 15 H 1S 0.00000 0.00000 0.85978 34 16 H 1S 0.00000 0.00000 0.00000 0.84844 35 17 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.03679 37 1PY 0.00000 1.01381 38 1PZ 0.00000 0.00000 1.00262 39 18 C 1S 0.00000 0.00000 0.00000 1.10058 40 1PX 0.00000 0.00000 0.00000 0.00000 1.04604 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.02143 42 1PZ 0.00000 0.98593 43 19 H 1S 0.00000 0.00000 0.86248 44 20 H 1S 0.00000 0.00000 0.00000 0.86247 45 21 C 1S 0.00000 0.00000 0.00000 0.00000 1.11902 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.12047 47 1PY 0.00000 1.02496 48 1PZ 0.00000 0.00000 1.01592 49 22 H 1S 0.00000 0.00000 0.00000 0.86255 50 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.85615 51 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 24 C 1S 1.12398 52 1PX 0.00000 1.05964 53 1PY 0.00000 0.00000 1.01104 54 1PZ 0.00000 0.00000 0.00000 1.07389 55 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.85078 56 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 27 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 26 H 1S 0.86533 57 27 C 1S 0.00000 1.11900 58 1PX 0.00000 0.00000 1.12071 59 1PY 0.00000 0.00000 0.00000 1.01289 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.02775 61 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 30 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 28 H 1S 0.85614 62 29 H 1S 0.00000 0.86255 63 30 C 1S 0.00000 0.00000 1.12398 64 1PX 0.00000 0.00000 0.00000 1.07049 65 1PY 0.00000 0.00000 0.00000 0.00000 0.98573 66 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 31 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 32 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 66 1PZ 1.08818 67 31 H 1S 0.00000 0.86535 68 32 H 1S 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.10592 2 1PX 1.04233 3 1PY 0.98089 4 1PZ 0.99618 5 2 C 1S 1.10599 6 1PX 1.05031 7 1PY 0.97968 8 1PZ 0.98516 9 3 H 1S 0.86016 10 4 H 1S 0.86068 11 5 C 1S 1.13172 12 1PX 1.12245 13 1PY 0.99788 14 1PZ 1.03475 15 6 H 1S 0.85806 16 7 H 1S 0.85794 17 8 C 1S 1.13525 18 1PX 1.05751 19 1PY 1.01349 20 1PZ 1.09924 21 9 H 1S 0.84884 22 10 H 1S 0.85937 23 11 C 1S 1.13187 24 1PX 1.12309 25 1PY 1.00830 26 1PZ 1.01792 27 12 H 1S 0.85787 28 13 H 1S 0.85815 29 14 C 1S 1.13515 30 1PX 1.07217 31 1PY 1.01084 32 1PZ 1.09262 33 15 H 1S 0.85978 34 16 H 1S 0.84844 35 17 C 1S 1.10056 36 1PX 1.03679 37 1PY 1.01381 38 1PZ 1.00262 39 18 C 1S 1.10058 40 1PX 1.04604 41 1PY 1.02143 42 1PZ 0.98593 43 19 H 1S 0.86248 44 20 H 1S 0.86247 45 21 C 1S 1.11902 46 1PX 1.12047 47 1PY 1.02496 48 1PZ 1.01592 49 22 H 1S 0.86255 50 23 H 1S 0.85615 51 24 C 1S 1.12398 52 1PX 1.05964 53 1PY 1.01104 54 1PZ 1.07389 55 25 H 1S 0.85078 56 26 H 1S 0.86533 57 27 C 1S 1.11900 58 1PX 1.12071 59 1PY 1.01289 60 1PZ 1.02775 61 28 H 1S 0.85614 62 29 H 1S 0.86255 63 30 C 1S 1.12398 64 1PX 1.07049 65 1PY 0.98573 66 1PZ 1.08818 67 31 H 1S 0.86535 68 32 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125330 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.121143 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860164 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.860680 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.286796 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858064 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 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 0.857937 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.305489 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848835 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859372 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.281180 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857874 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 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 0.000000 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 0.858149 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.310775 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859776 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848437 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.153790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153978 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 0.000000 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 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862479 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862473 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.280361 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862549 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856153 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268545 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 0.000000 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 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.850781 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.865330 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 4.280346 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.856145 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.862553 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268372 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.000000 0.000000 18 C 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000000 0.000000 21 C 0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 C 0.000000 0.000000 25 H 0.000000 0.000000 26 H 0.000000 0.000000 27 C 0.000000 0.000000 28 H 0.000000 0.000000 29 H 0.000000 0.000000 30 C 0.000000 0.000000 31 H 0.865347 0.000000 32 H 0.000000 0.850799 Mulliken charges: 1 1 C -0.125330 2 C -0.121143 3 H 0.139836 4 H 0.139320 5 C -0.286796 6 H 0.141936 7 H 0.142063 8 C -0.305489 9 H 0.151165 10 H 0.140628 11 C -0.281180 12 H 0.142126 13 H 0.141851 14 C -0.310775 15 H 0.140224 16 H 0.151563 17 C -0.153790 18 C -0.153978 19 H 0.137521 20 H 0.137527 21 C -0.280361 22 H 0.137451 23 H 0.143847 24 C -0.268545 25 H 0.149219 26 H 0.134670 27 C -0.280346 28 H 0.143855 29 H 0.137447 30 C -0.268372 31 H 0.134653 32 H 0.149201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014506 2 C 0.018177 5 C -0.002797 8 C -0.013695 11 C 0.002797 14 C -0.018988 17 C -0.016269 18 C -0.016451 21 C 0.000938 24 C 0.015344 27 C 0.000956 30 C 0.015482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5142 Y= 0.5371 Z= -0.1663 Tot= 0.7619 N-N= 3.101540404697D+02 E-N=-5.359528945294D+02 KE=-4.240093910930D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057675 -1.088929 2 O -1.036546 -1.041953 3 O -0.966819 -0.977921 4 O -0.952689 -0.984806 5 O -0.926227 -0.954879 6 O -0.915764 -0.924672 7 O -0.811203 -0.823918 8 O -0.805976 -0.832100 9 O -0.751869 -0.790765 10 O -0.749385 -0.774993 11 O -0.669177 -0.688273 12 O -0.656503 -0.693937 13 O -0.619275 -0.626997 14 O -0.618141 -0.608230 15 O -0.588282 -0.599779 16 O -0.581470 -0.578668 17 O -0.546134 -0.510179 18 O -0.530494 -0.513093 19 O -0.521008 -0.484415 20 O -0.512364 -0.502871 21 O -0.503972 -0.503572 22 O -0.501759 -0.518554 23 O -0.462291 -0.467483 24 O -0.461065 -0.494395 25 O -0.455699 -0.454801 26 O -0.455146 -0.464832 27 O -0.446262 -0.474242 28 O -0.440240 -0.461606 29 O -0.429270 -0.470968 30 O -0.423519 -0.425255 31 O -0.375926 -0.371895 32 O -0.330614 -0.348767 33 O -0.327563 -0.374379 34 O -0.325350 -0.368346 35 V 0.001320 -0.280959 36 V 0.017304 -0.273565 37 V 0.030648 -0.268172 38 V 0.033011 -0.255973 39 V 0.069643 -0.234156 40 V 0.098245 -0.231964 41 V 0.176259 -0.166680 42 V 0.184936 -0.182242 43 V 0.188529 -0.192402 44 V 0.193647 -0.202283 45 V 0.205251 -0.143927 46 V 0.205575 -0.232983 47 V 0.209672 -0.164719 48 V 0.210074 -0.249977 49 V 0.212318 -0.197544 50 V 0.213084 -0.214162 51 V 0.216279 -0.225044 52 V 0.218214 -0.192620 53 V 0.218257 -0.220699 54 V 0.224910 -0.258025 55 V 0.228998 -0.257556 56 V 0.229439 -0.246779 57 V 0.230094 -0.244676 58 V 0.234737 -0.210393 59 V 0.234930 -0.258716 60 V 0.236052 -0.196532 61 V 0.237513 -0.225299 62 V 0.238239 -0.202565 63 V 0.239430 -0.194280 64 V 0.239720 -0.221563 65 V 0.244430 -0.214980 66 V 0.244591 -0.241628 67 V 0.245408 -0.220887 68 V 0.249267 -0.223281 Total kinetic energy from orbitals=-4.240093910930D+01 1|1| IMPERIAL COLLEGE-CHWS-287|SP|RPM6|ZDO|C12H20|DY815|26-Feb-2018|0| |# pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Tit le Card Required||0,1|C,0,-6.0816428,1.23763805,0.70146471|C,0,-6.0779 338,2.64873305,0.70133671|H,0,-6.6692748,0.72182205,-0.05748829|H,0,-6 .6626828,3.16749505,-0.05782529|C,0,0.00597721,-0.08388423,-0.67080171 |H,0,0.53194721,-0.64168023,0.09380829|H,0,-0.15938579,-0.63538223,-1. 58844671|C,0,-5.2028128,0.53071305,1.49619071|H,0,-4.8858188,0.9000660 5,2.46649771|H,0,-5.0918238,-0.53997995,1.38744071|C,0,0.00940621,1.29 787577,-0.67023471|H,0,-0.15268779,1.85089277,-1.58758471|H,0,0.538388 21,1.85227977,0.09480829|C,0,-5.1954728,3.35122805,1.49609371|H,0,-5.0 791728,4.42137005,1.38724171|H,0,-4.8810278,2.98050105,2.46673371|C,0, 2.22698424,-0.01362151,10.93391299|C,0,2.23069324,1.39747349,10.933784 99|H,0,1.63935224,-0.52943751,10.17495999|H,0,1.64594424,1.91623549,10 .17462299|C,0,4.94388824,-0.00537851,10.96457599|H,0,5.46985824,-0.563 17451,11.72918599|H,0,4.77852524,-0.55687651,10.04693099|C,0,3.1058142 4,-0.72054651,11.72863899|H,0,3.42280824,-0.35119351,12.69894599|H,0,3 .21680324,-1.79123951,11.61988899|C,0,4.94731724,1.37638149,10.9651429 9|H,0,4.78522324,1.92939849,10.04779299|H,0,5.47629924,1.93078549,11.7 3018599|C,0,3.11315424,2.09996849,11.72854199|H,0,3.22945424,3.1701104 9,11.61968999|H,0,3.42759924,1.72924149,12.69918199||Version=EM64W-G09 RevD.01|State=1-A|HF=0.2214464|RMSD=8.287e-009|Dipole=0.2976425,-0.003 3288,0.035419|PG=C01 [X(C12H20)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 14:18:32 2018.