Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/621662/Gau-2598.inp" -scrdir="/scratch/webmo-5066/621662/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2599. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Sep-2020 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------- C9H10 benzylic -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 5 B5 4 A4 1 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 10 B12 9 A11 8 D10 0 H 9 B13 10 A12 11 D11 0 H 8 B14 9 A13 10 D12 0 H 7 B15 8 A14 9 D13 0 H 5 B16 6 A15 7 D14 0 H 4 B17 5 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.09522 B2 1.09895 B3 1.50006 B4 1.34138 B5 1.4712 B6 1.40631 B7 1.3941 B8 1.39494 B9 1.3983 B10 1.39155 B11 1.08627 B12 1.08711 B13 1.08663 B14 1.08702 B15 1.08786 B16 1.09128 B17 1.09011 B18 1.09895 A1 108.02686 A2 111.59781 A3 124.51057 A4 127.80323 A5 118.77441 A6 121.38528 A7 120.08848 A8 119.33895 A9 120.49033 A10 119.17602 A11 119.96372 A12 120.28461 A13 120.17149 A14 119.65079 A15 114.51162 A16 119.79907 A17 108.02686 D1 122.63498 D2 0. D3 180. D4 180. D5 180. D6 0. D7 0. D8 0. D9 180. D10 180. D11 180. D12 180. D13 180. D14 0. D15 0. D16 -114.73003 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.095225 3 1 0 1.045009 0.000000 -0.340086 4 6 0 -0.752165 -1.174547 -0.552157 5 6 0 -1.352642 -2.112225 0.195827 6 6 0 -2.105892 -3.288467 -0.266246 7 6 0 -2.661271 -4.155722 0.691429 8 6 0 -3.385059 -5.285955 0.314320 9 6 0 -3.572067 -5.577978 -1.036829 10 6 0 -3.027191 -4.727126 -2.003475 11 6 0 -2.305021 -3.599416 -1.625134 12 1 0 -1.891133 -2.953107 -2.393882 13 1 0 -3.166732 -4.945025 -3.059348 14 1 0 -4.135419 -6.457684 -1.336021 15 1 0 -3.802703 -5.938129 1.077108 16 1 0 -2.519776 -3.934768 1.747178 17 1 0 -1.289017 -2.012871 1.280708 18 1 0 -0.794121 -1.240063 -1.639488 19 1 0 -0.437172 0.949170 -0.340086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095225 0.000000 3 H 1.098955 1.775432 0.000000 4 C 1.500063 2.158513 2.157398 0.000000 5 C 2.515846 2.664592 3.239973 1.341377 0.000000 6 C 3.914037 4.135505 4.554958 2.526456 1.471204 7 C 4.983017 4.951307 5.663087 3.752145 2.476694 8 C 6.284802 6.325326 6.927847 4.958486 3.770586 9 C 6.704366 6.958388 7.274385 5.251377 4.296130 10 C 5.960161 6.411829 6.457197 4.461265 3.805095 11 C 4.572743 5.066485 5.082307 3.072886 2.536663 12 H 4.245927 4.946826 4.643258 2.802227 2.775544 13 H 6.621259 7.193187 7.041762 5.131534 4.681008 14 H 7.783851 8.044522 8.338489 6.322372 5.382697 15 H 7.133168 7.051401 7.795519 5.886595 4.627850 16 H 4.988416 4.717702 5.704976 4.003774 2.662809 17 H 2.711720 2.397419 3.482283 2.085759 1.091277 18 H 2.203703 3.105968 2.570720 1.090111 2.107366 19 H 1.098955 1.775432 1.760052 2.157398 3.239973 6 7 8 9 10 6 C 0.000000 7 C 1.406313 0.000000 8 C 2.441983 1.394097 0.000000 9 C 2.825833 2.416451 1.394938 0.000000 10 C 2.436493 2.779012 2.410919 1.398301 0.000000 11 C 1.408161 2.408911 2.787898 2.422027 1.391547 12 H 2.164584 3.399785 3.874061 3.399571 2.142473 13 H 3.416282 3.866111 3.397871 2.157663 1.087115 14 H 3.912459 3.403336 2.158614 1.086630 2.160670 15 H 3.421180 2.151416 1.087016 2.156764 3.399697 16 H 2.154734 1.087864 2.151163 3.399728 3.866872 17 H 2.165062 2.611922 4.005043 4.826311 4.601552 18 H 2.793295 4.173786 5.186479 5.186298 4.156765 19 H 4.554958 5.663087 6.927847 7.274385 6.457197 11 12 13 14 15 11 C 0.000000 12 H 1.086275 0.000000 13 H 2.147133 2.457180 0.000000 14 H 3.406412 4.293944 2.489247 0.000000 15 H 3.874886 4.961071 4.301276 2.490748 0.000000 16 H 3.395742 4.302002 4.953974 4.299014 2.471508 17 H 3.463134 3.840468 5.564119 5.891149 4.665589 18 H 2.801709 2.169577 4.622989 6.203220 6.205101 19 H 5.082307 4.643258 7.041762 8.338489 7.795519 16 17 18 19 16 H 0.000000 17 H 2.329388 0.000000 18 H 4.659273 3.060996 0.000000 19 H 5.704976 3.482283 2.570720 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.707722 -1.041391 0.000000 2 1 0 4.128373 -0.030169 0.000000 3 1 0 4.097435 -1.571842 0.880026 4 6 0 2.207882 -1.015508 -0.000000 5 6 0 1.467099 0.102765 0.000000 6 6 0 0.000000 0.212596 0.000000 7 6 0 -0.583034 1.492357 0.000000 8 6 0 -1.967057 1.659652 0.000000 9 6 0 -2.806176 0.545322 -0.000000 10 6 0 -2.244571 -0.735242 -0.000000 11 6 0 -0.862842 -0.900248 -0.000000 12 1 0 -0.449491 -1.904804 -0.000000 13 1 0 -2.889013 -1.610750 -0.000000 14 1 0 -3.885595 0.670296 -0.000000 15 1 0 -2.389128 2.661380 0.000000 16 1 0 0.064709 2.366358 0.000000 17 1 0 1.992708 1.059122 0.000000 18 1 0 1.718430 -1.989561 -0.000000 19 1 0 4.097435 -1.571842 -0.880026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0266318 0.8584689 0.7365792 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 387.0696025427 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.58D-04 NBF= 117 38 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 117 38 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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") 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') (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') (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") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.968040943 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0101 ********************************************************************** 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") 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') (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") (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") (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 -- -10.19434 -10.18846 -10.18657 -10.18609 -10.18527 Alpha occ. eigenvalues -- -10.18486 -10.18462 -10.18393 -10.18329 -0.85136 Alpha occ. eigenvalues -- -0.79426 -0.74514 -0.73929 -0.67656 -0.60800 Alpha occ. eigenvalues -- -0.59238 -0.54640 -0.51148 -0.46369 -0.45169 Alpha occ. eigenvalues -- -0.43358 -0.41561 -0.41119 -0.40165 -0.38223 Alpha occ. eigenvalues -- -0.36567 -0.35605 -0.33755 -0.33209 -0.28809 Alpha occ. eigenvalues -- -0.24601 -0.21266 Alpha virt. eigenvalues -- -0.02480 0.00534 0.06766 0.09730 0.10920 Alpha virt. eigenvalues -- 0.11750 0.14470 0.15750 0.17002 0.17275 Alpha virt. eigenvalues -- 0.17628 0.18022 0.19978 0.23293 0.25441 Alpha virt. eigenvalues -- 0.28344 0.30920 0.31751 0.34232 0.37805 Alpha virt. eigenvalues -- 0.44690 0.45819 0.51798 0.52259 0.54297 Alpha virt. eigenvalues -- 0.55548 0.56860 0.57693 0.58742 0.58940 Alpha virt. eigenvalues -- 0.58972 0.60199 0.60381 0.62069 0.62624 Alpha virt. eigenvalues -- 0.63098 0.64789 0.66549 0.70238 0.72227 Alpha virt. eigenvalues -- 0.73391 0.77127 0.78399 0.83599 0.83815 Alpha virt. eigenvalues -- 0.84393 0.85445 0.87135 0.87862 0.90876 Alpha virt. eigenvalues -- 0.91480 0.93593 0.94593 0.95465 0.96637 Alpha virt. eigenvalues -- 0.98420 1.02464 1.05246 1.07762 1.14138 Alpha virt. eigenvalues -- 1.17692 1.19103 1.22201 1.25899 1.31026 Alpha virt. eigenvalues -- 1.31567 1.37154 1.41245 1.44225 1.44995 Alpha virt. eigenvalues -- 1.46680 1.48909 1.49754 1.51865 1.53973 Alpha virt. eigenvalues -- 1.61839 1.75906 1.78989 1.80073 1.83209 Alpha virt. eigenvalues -- 1.88389 1.89555 1.90471 1.94279 1.98426 Alpha virt. eigenvalues -- 2.00851 2.01976 2.05361 2.10449 2.14556 Alpha virt. eigenvalues -- 2.14964 2.17106 2.20545 2.20985 2.27645 Alpha virt. eigenvalues -- 2.28977 2.30267 2.31691 2.34701 2.38110 Alpha virt. eigenvalues -- 2.50084 2.52079 2.59241 2.60817 2.65834 Alpha virt. eigenvalues -- 2.66503 2.70475 2.75551 2.76892 2.82694 Alpha virt. eigenvalues -- 2.89211 2.98887 3.18464 3.42432 4.08247 Alpha virt. eigenvalues -- 4.10354 4.12158 4.14716 4.22663 4.33356 Alpha virt. eigenvalues -- 4.35262 4.45875 4.72194 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19434 -10.18846 -10.18657 -10.18609 -10.18527 1 1 C 1S -0.00000 0.02482 -0.00008 -0.00004 0.00004 2 2S -0.00005 0.00106 -0.00004 -0.00000 0.00001 3 2PX -0.00000 0.00026 -0.00001 0.00002 0.00000 4 2PY -0.00001 -0.00006 -0.00000 -0.00000 -0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00020 0.00336 0.00034 -0.00009 -0.00015 7 3PX -0.00015 -0.00191 -0.00015 0.00001 0.00006 8 3PY 0.00016 0.00093 0.00001 -0.00006 0.00006 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 -0.00071 0.00001 -0.00001 -0.00000 11 4YY -0.00000 -0.00033 -0.00001 -0.00000 0.00001 12 4ZZ -0.00002 -0.00029 -0.00001 -0.00001 0.00000 13 4XY -0.00003 -0.00008 -0.00000 0.00001 -0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00004 -0.00014 -0.00001 -0.00000 -0.00000 17 2S -0.00000 -0.00041 -0.00001 0.00006 -0.00002 18 3 H 1S -0.00000 -0.00016 -0.00001 0.00000 0.00001 19 2S 0.00002 0.00052 -0.00001 -0.00001 0.00001 20 4 C 1S 0.00085 0.98828 0.00030 0.00006 -0.00030 21 2S 0.00003 0.04915 0.00001 -0.00002 0.00000 22 2PX 0.00004 0.00016 0.00004 -0.00002 -0.00001 23 2PY 0.00002 0.00002 0.00001 0.00000 -0.00002 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00107 -0.01551 -0.00009 0.00073 -0.00046 26 3PX 0.00030 -0.00069 -0.00031 -0.00006 0.00034 27 3PY -0.00037 -0.00205 0.00003 0.00038 -0.00019 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 -0.00922 -0.00003 0.00000 0.00001 30 4YY 0.00009 -0.00913 0.00001 0.00000 -0.00001 31 4ZZ -0.00003 -0.00949 -0.00002 -0.00001 0.00001 32 4XY -0.00001 -0.00016 -0.00000 -0.00000 0.00001 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S 0.01485 0.09081 -0.00045 -0.00032 0.00129 36 2S 0.00042 0.00393 -0.00010 -0.00006 0.00007 37 2PX 0.00033 -0.00027 0.00001 0.00001 -0.00004 38 2PY 0.00003 0.00035 0.00001 -0.00003 0.00002 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00434 0.00480 -0.00014 -0.00003 0.00136 41 3PX -0.00156 0.00228 -0.00011 -0.00061 -0.00027 42 3PY -0.00055 -0.00187 -0.00008 0.00074 -0.00045 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00072 -0.00108 0.00003 0.00003 -0.00002 45 4YY -0.00037 -0.00115 -0.00002 -0.00000 0.00000 46 4ZZ -0.00032 -0.00102 -0.00003 -0.00001 -0.00001 47 4XY 0.00005 -0.00001 0.00002 -0.00002 -0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.99204 -0.00222 -0.00555 -0.00398 0.00804 51 2S 0.04965 -0.00020 -0.00030 -0.00024 0.00028 52 2PX -0.00000 -0.00002 0.00009 0.00006 -0.00001 53 2PY 0.00001 0.00002 0.00003 -0.00005 -0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.01951 0.00081 -0.00195 -0.00095 0.00304 56 3PX 0.00195 -0.00019 0.00113 -0.00007 -0.00277 57 3PY 0.00019 -0.00035 0.00010 -0.00067 0.00059 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00911 0.00004 0.00005 0.00001 -0.00004 60 4YY -0.00905 0.00001 0.00004 0.00003 0.00004 61 4ZZ -0.00938 -0.00001 0.00004 0.00002 -0.00012 62 4XY 0.00004 0.00000 0.00000 0.00000 0.00001 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.02601 -0.00020 0.01426 0.17945 -0.14377 66 2S 0.00078 -0.00004 0.00047 0.00845 -0.00685 67 2PX -0.00011 -0.00003 0.00007 0.00033 -0.00007 68 2PY 0.00033 0.00001 0.00004 -0.00004 0.00002 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00667 -0.00033 0.00236 0.00350 -0.00454 71 3PX -0.00026 0.00083 -0.00127 -0.00210 0.00235 72 3PY -0.00313 -0.00017 -0.00095 -0.00083 0.00232 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX -0.00053 0.00001 -0.00015 -0.00200 0.00153 75 4YY -0.00067 0.00002 -0.00015 -0.00189 0.00143 76 4ZZ -0.00043 -0.00001 -0.00023 -0.00190 0.00150 77 4XY 0.00012 -0.00002 0.00000 0.00005 0.00001 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00085 -0.00010 0.11418 0.91035 -0.31014 81 2S 0.00012 -0.00006 0.00562 0.04535 -0.01606 82 2PX -0.00002 0.00000 0.00007 0.00006 0.00017 83 2PY -0.00000 -0.00000 0.00010 -0.00009 0.00032 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.00293 0.00087 -0.00339 -0.01307 0.01354 86 3PX -0.00056 0.00046 -0.00098 -0.00107 0.00056 87 3PY 0.00183 -0.00015 0.00109 0.00206 -0.00527 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00007 0.00001 -0.00112 -0.00859 0.00260 90 4YY 0.00003 -0.00000 -0.00107 -0.00864 0.00262 91 4ZZ 0.00003 -0.00002 -0.00113 -0.00882 0.00281 92 4XY -0.00003 -0.00000 -0.00000 0.00002 -0.00015 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S -0.00036 0.00003 0.24604 0.29763 0.90609 96 2S -0.00022 0.00002 0.01167 0.01446 0.04573 97 2PX -0.00002 -0.00000 -0.00016 -0.00013 0.00033 98 2PY 0.00000 0.00000 0.00024 -0.00027 -0.00001 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00324 -0.00043 0.00383 0.00007 -0.02100 101 3PX 0.00182 -0.00031 0.00266 0.00145 -0.00602 102 3PY -0.00027 0.00018 -0.00159 0.00157 0.00046 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX -0.00001 -0.00000 -0.00253 -0.00296 -0.00836 105 4YY 0.00001 -0.00000 -0.00273 -0.00303 -0.00814 106 4ZZ -0.00007 0.00000 -0.00258 -0.00300 -0.00859 107 4XY 0.00000 0.00000 0.00004 -0.00009 0.00004 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00095 -0.00018 0.94127 -0.18308 -0.17488 111 2S 0.00012 -0.00006 0.04695 -0.00929 -0.00928 112 2PX -0.00002 0.00001 0.00009 0.00004 0.00010 113 2PY 0.00001 -0.00001 0.00008 -0.00018 -0.00032 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -0.00290 0.00069 -0.01532 0.00270 0.01145 116 3PX -0.00088 0.00027 -0.00210 -0.00036 0.00159 117 3PY -0.00180 0.00046 -0.00252 0.00062 0.00462 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX 0.00007 0.00002 -0.00884 0.00165 0.00140 120 4YY 0.00002 -0.00000 -0.00887 0.00168 0.00128 121 4ZZ 0.00003 -0.00002 -0.00910 0.00172 0.00151 122 4XY 0.00002 0.00001 -0.00004 0.00005 0.00013 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.02628 -0.00069 0.15976 -0.04761 -0.13229 126 2S 0.00077 -0.00001 0.00737 -0.00239 -0.00634 127 2PX -0.00018 -0.00003 0.00034 -0.00005 -0.00002 128 2PY -0.00031 0.00004 -0.00006 -0.00004 -0.00001 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00708 -0.00054 0.00501 -0.00006 -0.00368 131 3PX 0.00078 0.00020 -0.00237 -0.00016 0.00157 132 3PY 0.00339 -0.00073 0.00204 0.00004 -0.00254 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX -0.00057 -0.00004 -0.00186 0.00055 0.00136 135 4YY -0.00063 0.00000 -0.00170 0.00049 0.00130 136 4ZZ -0.00043 -0.00001 -0.00174 0.00044 0.00137 137 4XY -0.00013 -0.00000 -0.00002 -0.00000 -0.00003 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S -0.00004 -0.00002 -0.00004 0.00005 -0.00004 141 2S 0.00049 -0.00054 0.00080 0.00003 -0.00086 142 13 H 1S -0.00008 0.00001 -0.00044 0.00006 0.00012 143 2S -0.00041 0.00018 0.00113 -0.00023 0.00056 144 14 H 1S 0.00004 -0.00002 -0.00008 -0.00012 -0.00044 145 2S 0.00045 -0.00008 0.00104 0.00082 0.00049 146 15 H 1S -0.00007 -0.00001 -0.00009 -0.00041 0.00018 147 2S -0.00039 0.00006 -0.00001 0.00123 0.00040 148 16 H 1S -0.00002 -0.00005 0.00004 -0.00008 -0.00003 149 2S 0.00041 -0.00000 0.00043 0.00061 -0.00092 150 17 H 1S -0.00006 -0.00014 0.00000 -0.00005 0.00002 151 2S 0.00001 -0.00019 0.00008 -0.00011 0.00008 152 18 H 1S 0.00001 -0.00039 -0.00002 0.00000 0.00002 153 2S -0.00006 0.00179 -0.00002 0.00009 0.00003 154 19 H 1S -0.00000 -0.00016 -0.00001 0.00000 0.00001 155 2S 0.00002 0.00052 -0.00001 -0.00001 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.18486 -10.18462 -10.18393 -10.18329 -0.85136 1 1 C 1S -0.00002 -0.00009 -0.02225 0.99236 -0.01131 2 2S -0.00002 -0.00004 -0.00121 0.05001 0.02103 3 2PX 0.00001 -0.00000 -0.00001 -0.00006 -0.00909 4 2PY 0.00000 -0.00000 0.00002 -0.00004 0.00164 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00008 0.00032 0.00060 -0.01763 0.01481 7 3PX -0.00005 -0.00017 -0.00005 0.00122 -0.00130 8 3PY 0.00004 0.00000 -0.00039 0.00009 -0.00037 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00029 -0.00918 0.00120 11 4YY -0.00000 -0.00001 0.00022 -0.00911 -0.00030 12 4ZZ -0.00001 -0.00001 0.00018 -0.00911 -0.00056 13 4XY -0.00001 -0.00000 0.00001 0.00001 -0.00014 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00001 -0.00002 0.00003 -0.00003 0.00577 17 2S 0.00001 0.00003 0.00002 0.00266 0.00201 18 3 H 1S -0.00000 -0.00001 -0.00001 -0.00002 0.00502 19 2S 0.00000 -0.00001 -0.00014 0.00273 0.00019 20 4 C 1S 0.00100 0.00083 -0.09077 -0.02699 -0.02976 21 2S 0.00004 0.00002 -0.00509 -0.00156 0.05686 22 2PX 0.00002 0.00003 0.00020 -0.00025 -0.01505 23 2PY 0.00001 -0.00002 -0.00034 -0.00003 0.01753 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00033 -0.00016 0.00745 0.00459 0.04202 26 3PX -0.00008 -0.00030 -0.00249 0.00276 -0.00135 27 3PY -0.00007 0.00004 0.00221 -0.00040 0.00616 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00005 -0.00000 0.00064 -0.00018 0.00064 30 4YY -0.00003 -0.00002 0.00049 0.00011 0.00101 31 4ZZ -0.00003 -0.00002 0.00074 0.00011 -0.00324 32 4XY 0.00002 0.00000 0.00004 0.00005 -0.00157 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S -0.00470 -0.00759 0.98828 0.01986 -0.05347 36 2S -0.00032 -0.00050 0.04944 0.00092 0.10190 37 2PX -0.00003 -0.00006 -0.00015 -0.00011 -0.03058 38 2PY 0.00002 -0.00002 -0.00014 -0.00003 -0.00658 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00165 0.00167 -0.01738 -0.00068 0.06770 41 3PX -0.00082 -0.00064 0.00098 0.00103 -0.01395 42 3PY 0.00038 -0.00004 0.00290 -0.00028 0.00690 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00015 0.00018 -0.00915 -0.00025 0.00518 45 4YY 0.00010 0.00013 -0.00911 -0.00007 -0.00034 46 4ZZ 0.00003 0.00005 -0.00949 -0.00026 -0.00607 47 4XY -0.00002 -0.00001 -0.00022 -0.00002 -0.00100 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S -0.02455 -0.02630 -0.01537 -0.00031 -0.10749 51 2S -0.00182 -0.00199 -0.00116 -0.00006 0.20894 52 2PX 0.00029 0.00024 -0.00034 -0.00005 -0.03788 53 2PY 0.00028 -0.00030 0.00008 0.00002 0.00583 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00947 0.01066 0.00677 0.00012 0.11350 56 3PX -0.00600 -0.00589 0.00169 0.00146 -0.01240 57 3PY -0.00174 0.00256 -0.00227 -0.00030 -0.00315 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00006 -0.00003 -0.00044 0.00003 0.00286 60 4YY -0.00017 -0.00020 -0.00012 -0.00005 0.00230 61 4ZZ 0.00003 0.00002 -0.00006 -0.00002 -0.01179 62 4XY -0.00010 0.00004 -0.00003 -0.00001 0.00018 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S -0.04759 0.96417 0.00705 0.00025 -0.09306 66 2S -0.00224 0.04860 0.00027 -0.00004 0.17685 67 2PX 0.00001 -0.00022 -0.00003 -0.00000 -0.02391 68 2PY 0.00003 -0.00017 -0.00005 0.00000 -0.05105 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00433 -0.02231 -0.00013 0.00058 0.11763 71 3PX 0.00211 0.00388 0.00068 -0.00006 -0.00108 72 3PY 0.00234 0.00515 0.00014 -0.00061 -0.00922 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00051 -0.00879 -0.00001 -0.00002 0.00304 75 4YY 0.00054 -0.00895 0.00002 0.00003 0.00362 76 4ZZ 0.00051 -0.00917 -0.00009 -0.00003 -0.01068 77 4XY -0.00001 -0.00011 -0.00002 0.00000 -0.00094 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S -0.00891 -0.21832 -0.00099 0.00001 -0.08412 81 2S -0.00074 -0.01167 -0.00014 -0.00002 0.16098 82 2PX 0.00001 -0.00033 -0.00002 -0.00002 0.02484 83 2PY 0.00004 0.00018 0.00001 0.00000 -0.04972 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00555 0.01425 0.00110 -0.00001 0.09887 86 3PX 0.00105 0.00346 0.00044 0.00007 0.00247 87 3PY -0.00294 -0.00496 -0.00061 0.00010 -0.00258 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00006 0.00153 -0.00000 0.00000 0.00293 90 4YY 0.00004 0.00180 0.00001 -0.00000 0.00251 91 4ZZ -0.00002 0.00185 -0.00002 -0.00001 -0.00954 92 4XY -0.00000 -0.00005 -0.00001 0.00000 -0.00018 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.09504 0.08085 0.00010 0.00001 -0.08175 96 2S 0.00502 0.00434 0.00004 -0.00000 0.15582 97 2PX 0.00005 0.00005 -0.00002 -0.00000 0.05454 98 2PY -0.00001 0.00001 0.00002 0.00001 -0.00612 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.00792 -0.00838 -0.00121 0.00012 0.10105 101 3PX -0.00377 -0.00410 -0.00062 -0.00004 0.00742 102 3PY 0.00072 0.00016 0.00025 -0.00002 -0.00093 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX -0.00079 -0.00062 0.00000 -0.00000 0.00287 105 4YY -0.00073 -0.00060 -0.00000 0.00000 0.00265 106 4ZZ -0.00082 -0.00068 0.00000 -0.00001 -0.00934 107 4XY -0.00004 0.00006 0.00001 0.00000 -0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S -0.18809 -0.01532 -0.00045 0.00005 -0.08435 111 2S -0.01016 -0.00112 -0.00015 -0.00005 0.16107 112 2PX -0.00034 -0.00003 0.00001 -0.00001 0.03604 113 2PY -0.00009 -0.00005 -0.00003 -0.00001 0.04197 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.01355 0.00642 0.00129 0.00029 0.10190 116 3PX 0.00438 0.00207 0.00047 0.00026 0.00493 117 3PY 0.00376 0.00292 0.00102 -0.00006 0.00333 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX 0.00130 0.00009 0.00002 0.00002 0.00310 120 4YY 0.00147 0.00008 -0.00000 -0.00001 0.00242 121 4ZZ 0.00157 0.00002 -0.00004 -0.00002 -0.00964 122 4XY 0.00011 0.00000 0.00001 -0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.96878 0.03391 0.00478 0.00015 -0.09276 126 2S 0.04883 0.00188 0.00029 -0.00001 0.17680 127 2PX -0.00015 -0.00002 -0.00007 -0.00004 -0.01256 128 2PY 0.00022 -0.00001 0.00002 0.00000 0.05503 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S -0.02213 -0.00636 -0.00274 0.00010 0.10950 131 3PX 0.00239 0.00156 -0.00049 0.00029 0.00131 132 3PY -0.00568 -0.00340 -0.00121 0.00047 0.00594 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX -0.00884 -0.00024 -0.00005 -0.00004 0.00313 135 4YY -0.00902 -0.00023 0.00006 0.00003 0.00329 136 4ZZ -0.00922 -0.00026 -0.00004 -0.00002 -0.01058 137 4XY 0.00006 0.00002 0.00000 0.00001 0.00092 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S -0.00048 -0.00011 -0.00001 -0.00002 0.03640 141 2S 0.00072 -0.00081 -0.00016 0.00027 0.00419 142 13 H 1S 0.00014 0.00009 0.00005 -0.00001 0.03127 143 2S 0.00075 0.00079 0.00033 0.00004 0.00298 144 14 H 1S -0.00013 -0.00012 -0.00001 -0.00001 0.03003 145 2S -0.00057 -0.00064 -0.00012 -0.00002 0.00336 146 15 H 1S 0.00008 0.00016 0.00002 -0.00001 0.03105 147 2S 0.00070 0.00078 0.00023 -0.00001 0.00219 148 16 H 1S -0.00008 -0.00048 -0.00005 -0.00000 0.03636 149 2S -0.00081 0.00054 -0.00029 0.00025 0.00455 150 17 H 1S -0.00003 -0.00002 -0.00036 -0.00004 0.02419 151 2S 0.00001 -0.00008 0.00147 -0.00016 0.00302 152 18 H 1S -0.00000 -0.00002 -0.00011 -0.00010 0.01500 153 2S -0.00027 0.00004 -0.00043 -0.00011 0.00524 154 19 H 1S -0.00000 -0.00001 -0.00001 -0.00002 0.00502 155 2S 0.00000 -0.00001 -0.00014 0.00273 0.00019 11 12 13 14 15 O O O O O Eigenvalues -- -0.79426 -0.74514 -0.73929 -0.67656 -0.60800 1 1 C 1S -0.08386 0.10194 0.03077 -0.12486 0.04113 2 2S 0.15809 -0.19499 -0.05929 0.24412 -0.08292 3 2PX -0.04836 0.03014 0.00751 0.03518 -0.05592 4 2PY 0.00640 0.00091 -0.00029 -0.01698 -0.00496 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.13757 -0.17526 -0.04953 0.23088 -0.07513 7 3PX -0.00999 0.00364 -0.00102 0.01840 -0.02318 8 3PY 0.00231 -0.00240 -0.00106 -0.00747 0.00247 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00535 -0.00194 -0.00024 -0.00655 0.00646 11 4YY -0.00116 0.00031 -0.00004 0.00192 -0.00274 12 4ZZ -0.00234 0.00106 0.00025 0.00263 -0.00231 13 4XY -0.00096 0.00033 0.00015 0.00137 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04603 -0.05990 -0.01883 0.08534 -0.04426 17 2S 0.00885 -0.01123 -0.00369 0.02235 -0.02076 18 3 H 1S 0.04287 -0.06065 -0.01863 0.09457 -0.03919 19 2S 0.00579 -0.01264 -0.00409 0.02769 -0.01508 20 4 C 1S -0.12836 0.07295 0.01724 0.03666 -0.06055 21 2S 0.24810 -0.14310 -0.03397 -0.07207 0.12277 22 2PX -0.00813 -0.06259 -0.02412 0.14292 -0.05867 23 2PY 0.05325 0.00581 -0.00077 -0.08785 -0.01757 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.17327 -0.08856 -0.02232 -0.07480 0.08857 26 3PX -0.01113 -0.01253 -0.00988 0.04052 -0.02161 27 3PY -0.00543 0.01970 0.00580 -0.01637 -0.02055 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00302 -0.00446 -0.00100 0.01027 -0.00419 30 4YY 0.00277 0.00126 0.00030 -0.00743 0.00227 31 4ZZ -0.01332 0.00717 0.00168 0.00358 -0.00539 32 4XY -0.00314 -0.00199 -0.00054 0.00504 0.00223 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S -0.12100 -0.01875 0.00051 0.11415 0.02078 36 2S 0.23554 0.03704 -0.00050 -0.22761 -0.04221 37 2PX 0.02272 -0.09236 -0.02375 -0.02464 0.06561 38 2PY -0.05401 0.04715 -0.00824 0.03725 -0.12470 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.14207 0.01957 -0.00759 -0.16631 -0.03830 41 3PX 0.01924 -0.03014 -0.00436 -0.00780 0.02625 42 3PY 0.00744 0.02074 0.00357 -0.02348 -0.04481 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00145 0.00581 0.00139 0.00464 -0.00507 45 4YY 0.00346 -0.00308 -0.00136 -0.00356 0.00215 46 4ZZ -0.01242 -0.00206 0.00014 0.01051 0.00212 47 4XY -0.00357 0.00237 0.00222 -0.00083 -0.00063 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S -0.05045 -0.10261 -0.02480 -0.01925 0.04341 51 2S 0.09987 0.20548 0.04931 0.03850 -0.09199 52 2PX 0.06764 -0.00058 -0.01873 -0.12903 -0.06854 53 2PY -0.01257 0.03779 -0.10839 0.01754 -0.16540 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.06200 0.13978 0.03913 0.04408 -0.05971 56 3PX 0.03967 -0.00792 -0.00262 -0.04127 -0.01239 57 3PY -0.00916 -0.00428 -0.01956 0.02422 -0.01568 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00515 -0.00216 0.00145 -0.00837 0.00117 60 4YY -0.00271 0.00194 -0.00148 0.00673 0.00277 61 4ZZ -0.00503 -0.00973 -0.00238 -0.00174 0.00328 62 4XY -0.00109 -0.00130 0.00997 0.00207 0.00378 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00865 -0.07450 0.09662 -0.05815 0.03434 66 2S -0.01710 0.14645 -0.19047 0.11692 -0.06998 67 2PX 0.05155 0.05085 0.06847 -0.00672 -0.15428 68 2PY -0.01566 -0.04757 -0.03316 -0.01867 0.06678 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00480 0.11057 -0.14171 0.07375 -0.05662 71 3PX 0.00067 0.02126 0.00241 0.00312 -0.06985 72 3PY -0.01226 -0.00268 -0.01209 0.01687 0.01195 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX -0.00291 -0.00305 -0.00739 -0.00336 0.00622 75 4YY 0.00304 0.00588 0.00451 0.00277 -0.00540 76 4ZZ 0.00092 -0.00730 0.00940 -0.00530 0.00296 77 4XY -0.00241 -0.00281 -0.00131 0.00159 0.00064 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.05589 0.02635 0.12164 0.01126 -0.09095 81 2S -0.10782 -0.05160 -0.23990 -0.02307 0.18761 82 2PX 0.01198 0.07594 -0.04138 0.09015 -0.00494 83 2PY 0.03323 0.03906 0.00394 0.02893 0.05351 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.08263 -0.03432 -0.18104 -0.01890 0.13039 86 3PX -0.00066 0.01595 -0.00345 0.01862 -0.02498 87 3PY 0.00697 0.00574 -0.01096 0.00017 0.04004 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00025 0.00465 -0.00427 0.00382 -0.00410 90 4YY -0.00293 -0.00541 0.00079 -0.00416 0.00077 91 4ZZ 0.00599 0.00268 0.01189 0.00088 -0.00741 92 4XY -0.00175 -0.00554 0.00174 -0.00540 -0.00414 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.07009 0.09844 0.02553 0.07658 0.04748 96 2S -0.13609 -0.19371 -0.05038 -0.15446 -0.09809 97 2PX -0.03134 -0.01726 -0.01736 0.01626 0.04722 98 2PY 0.00246 0.02774 -0.10836 -0.00388 0.14588 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.08764 -0.14375 -0.03758 -0.12344 -0.07317 101 3PX 0.00096 0.00613 0.00025 0.01992 0.02952 102 3PY -0.00120 0.00556 -0.01819 -0.00278 0.02792 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX -0.00152 -0.00055 -0.00230 -0.00041 0.00026 105 4YY -0.00187 -0.00252 0.00164 0.00014 0.00119 106 4ZZ 0.00740 0.00972 0.00248 0.00672 0.00378 107 4XY -0.00017 0.00229 -0.01008 -0.00012 0.00778 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.05307 0.07896 -0.09703 0.00885 0.05239 111 2S -0.10287 -0.15522 0.19166 -0.01728 -0.10850 112 2PX 0.00622 0.03581 0.07034 0.08039 0.13423 113 2PY -0.03537 -0.04553 -0.03348 -0.04878 -0.06080 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -0.07346 -0.11424 0.14291 -0.02260 -0.08052 116 3PX 0.00242 0.00853 0.00548 0.01275 0.05231 117 3PY -0.00758 0.00074 -0.01364 -0.00886 -0.00836 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX 0.00114 0.00307 0.00722 0.00510 0.00715 120 4YY -0.00360 -0.00552 -0.00457 -0.00576 -0.00552 121 4ZZ 0.00562 0.00787 -0.00944 0.00083 0.00413 122 4XY 0.00073 0.00204 0.00139 0.00279 -0.00055 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00369 -0.01505 -0.12231 -0.05715 -0.08853 126 2S -0.00723 0.02989 0.24120 0.11383 0.18110 127 2PX 0.05455 0.08111 -0.04195 -0.00584 0.04423 128 2PY 0.00262 0.03745 0.00235 0.02001 -0.04855 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00228 0.01552 0.17918 0.09917 0.15093 131 3PX 0.00929 0.01092 -0.00093 -0.00083 0.03930 132 3PY 0.01068 -0.00327 -0.01284 -0.00648 -0.02886 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX -0.00148 -0.00452 0.00448 -0.00306 -0.00515 135 4YY 0.00175 0.00520 -0.00075 0.00305 0.00231 136 4ZZ 0.00042 -0.00147 -0.01189 -0.00531 -0.00739 137 4XY 0.00364 0.00605 -0.00174 0.00035 -0.00301 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00542 0.00781 0.07417 0.03179 0.10024 141 2S 0.00942 -0.00384 0.01206 0.00124 0.03922 142 13 H 1S -0.02449 -0.04594 0.05843 -0.00957 -0.05520 143 2S -0.00461 -0.00824 0.01076 -0.00331 -0.01817 144 14 H 1S -0.03267 -0.05708 -0.01506 -0.06121 -0.05082 145 2S -0.00425 -0.01047 -0.00253 -0.01418 -0.01576 146 15 H 1S -0.02578 -0.01496 -0.07284 -0.01119 0.09456 147 2S -0.00506 -0.00329 -0.01350 -0.00189 0.03017 148 16 H 1S 0.00147 0.04556 -0.05852 0.03329 -0.04432 149 2S 0.00622 0.00661 -0.01077 0.00130 -0.01224 150 17 H 1S 0.06106 0.01152 -0.00781 -0.07089 -0.05214 151 2S 0.00570 0.00107 -0.00666 -0.00774 -0.02612 152 18 H 1S 0.06353 -0.03902 -0.00560 -0.01899 0.07038 153 2S 0.00424 -0.00224 0.00368 0.00179 0.03053 154 19 H 1S 0.04287 -0.06065 -0.01863 0.09457 -0.03919 155 2S 0.00579 -0.01264 -0.00409 0.02769 -0.01508 16 17 18 19 20 O O O O O Eigenvalues -- -0.59238 -0.54640 -0.51148 -0.46369 -0.45169 1 1 C 1S 0.04010 0.03465 0.00245 0.00776 0.00832 2 2S -0.07977 -0.06915 -0.00462 -0.01586 -0.01353 3 2PX -0.06408 -0.11478 -0.00547 -0.08650 -0.10349 4 2PY 0.00957 -0.05440 0.07827 0.10738 -0.11846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.08919 -0.08126 -0.01273 -0.01275 -0.04540 7 3PX -0.02162 -0.03790 -0.00132 -0.04015 -0.03731 8 3PY 0.00664 -0.01916 0.03976 0.04980 -0.06297 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00621 0.00941 0.00031 0.00463 0.00358 11 4YY -0.00223 -0.00625 0.00271 0.00102 -0.00681 12 4ZZ -0.00305 -0.00225 -0.00307 -0.00673 0.00136 13 4XY -0.00068 0.00161 -0.00203 0.00010 0.00023 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.03840 -0.07806 0.03594 0.03191 -0.09231 17 2S -0.01526 -0.04567 0.02329 0.02415 -0.05523 18 3 H 1S -0.04361 -0.03595 -0.02264 -0.05471 0.00379 19 2S -0.01783 -0.01731 -0.01239 -0.03729 0.00329 20 4 C 1S -0.05411 -0.09051 0.00761 -0.01581 -0.01409 21 2S 0.10956 0.18616 -0.01318 0.03473 0.02814 22 2PX -0.03063 -0.02854 0.02761 0.08596 0.09228 23 2PY 0.02491 -0.15190 0.16527 0.11404 -0.17799 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.10880 0.17617 -0.03828 0.03471 0.09024 26 3PX -0.00471 -0.00154 0.02306 0.01469 0.04196 27 3PY -0.00093 -0.06234 0.03618 0.04152 -0.03379 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00631 -0.00307 -0.00335 -0.00389 -0.00084 30 4YY 0.00364 0.00131 -0.00019 -0.00063 0.00376 31 4ZZ -0.00471 -0.00750 0.00108 -0.00105 -0.00115 32 4XY 0.00123 0.00792 -0.00373 0.00164 0.00504 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S -0.00991 0.07557 -0.03206 0.01800 0.00689 36 2S 0.01970 -0.15551 0.06382 -0.03717 -0.01519 37 2PX 0.11948 -0.00324 0.15823 0.20892 -0.03926 38 2PY -0.03230 -0.14352 0.02352 0.03238 0.18720 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.02715 -0.14809 0.08358 -0.09526 0.01873 41 3PX 0.02005 -0.00011 0.05834 0.08714 -0.05511 42 3PY 0.00630 -0.05843 0.00364 0.02705 0.10594 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00793 -0.00009 -0.00283 -0.00366 0.00107 45 4YY 0.00619 0.00146 0.00232 0.00525 0.00528 46 4ZZ -0.00065 0.00628 -0.00272 0.00133 0.00031 47 4XY -0.00416 -0.00925 0.00145 -0.00081 -0.00035 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.08012 -0.03046 0.01496 0.04288 0.00090 51 2S -0.16877 0.06609 -0.03390 -0.09184 0.00122 52 2PX -0.00668 -0.14108 -0.12311 -0.14257 0.05462 53 2PY 0.11734 0.03830 0.01167 0.05024 0.21905 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.13430 0.03585 -0.03764 -0.10570 -0.03409 56 3PX -0.02683 -0.01778 -0.03325 0.01479 -0.04076 57 3PY 0.01537 0.02220 0.00230 -0.00008 0.00816 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00214 -0.00745 0.00801 -0.00737 0.00066 60 4YY 0.00570 0.00236 -0.00608 0.01344 -0.00164 61 4ZZ 0.00604 -0.00203 0.00036 0.00298 0.00040 62 4XY -0.00572 -0.00602 0.00036 0.00442 0.00332 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S -0.08617 -0.02978 0.02140 -0.04672 0.01838 66 2S 0.17754 0.06094 -0.04523 0.09358 -0.04114 67 2PX -0.02137 0.02538 -0.12187 0.12626 0.15623 68 2PY 0.10905 -0.10789 -0.12566 0.05710 -0.13084 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.15137 0.06352 -0.05170 0.15901 -0.02589 71 3PX 0.01786 -0.00810 -0.04456 0.02078 0.09484 72 3PY 0.04538 -0.02556 -0.05498 -0.00137 -0.06450 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00071 -0.00729 0.00052 -0.00635 0.00076 75 4YY -0.00379 0.00451 -0.00314 0.00476 0.00125 76 4ZZ -0.00686 -0.00254 0.00110 -0.00394 0.00076 77 4XY 0.00578 0.00256 0.00015 0.01196 -0.00406 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00928 0.05289 -0.00982 0.05224 -0.01104 81 2S -0.01916 -0.10972 0.02059 -0.10717 0.02305 82 2PX 0.17514 0.04850 0.05465 -0.02224 -0.20960 83 2PY 0.07376 -0.11066 -0.14520 -0.07968 -0.07723 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.01446 -0.11076 0.00270 -0.15926 0.04803 86 3PX 0.04940 0.00927 0.01991 -0.01547 -0.04661 87 3PY 0.01945 -0.05203 -0.04168 -0.01674 -0.01464 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00576 0.00331 -0.00496 0.00916 -0.00500 90 4YY -0.00533 -0.00219 0.00045 -0.00583 0.00418 91 4ZZ 0.00074 0.00393 -0.00117 0.00411 -0.00075 92 4XY -0.00498 0.00216 -0.00219 0.00940 0.00116 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.07296 -0.02951 0.01995 -0.05141 0.00397 96 2S -0.15109 0.06144 -0.04168 0.10437 -0.00700 97 2PX 0.03363 0.00952 0.20895 -0.15573 0.07756 98 2PY -0.12255 -0.07425 -0.00201 0.06246 0.20343 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.11283 0.04415 -0.04640 0.14165 -0.01509 101 3PX 0.03684 -0.00725 0.07701 -0.03971 0.02005 102 3PY -0.03406 -0.02601 0.00010 0.02337 0.08183 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX -0.00360 0.00233 -0.00205 0.01114 -0.00161 105 4YY 0.00676 -0.00540 -0.00067 -0.01293 0.00089 106 4ZZ 0.00577 -0.00247 0.00107 -0.00422 0.00049 107 4XY -0.00391 -0.00319 0.00050 -0.00288 0.00335 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S -0.09034 0.01413 -0.00291 0.05549 -0.00294 111 2S 0.18626 -0.02990 0.00619 -0.11370 0.00540 112 2PX 0.01055 -0.05005 0.13345 0.08980 0.19137 113 2PY -0.09791 0.11996 0.12031 0.04797 -0.09505 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.14703 -0.03106 -0.01172 -0.16964 0.02350 116 3PX -0.01534 -0.00705 0.04061 0.01163 0.06336 117 3PY -0.05120 0.03397 0.03954 0.01630 -0.01539 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX -0.00083 -0.00280 -0.00226 0.00658 0.00172 120 4YY -0.00262 0.00232 -0.00211 -0.00345 -0.00244 121 4ZZ -0.00732 0.00081 -0.00064 0.00440 -0.00031 122 4XY 0.00589 -0.00090 0.00280 -0.01277 0.00048 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.01867 0.03121 0.00513 -0.05826 -0.00190 126 2S -0.03734 -0.06666 -0.01020 0.11937 0.00853 127 2PX -0.17769 0.04759 -0.10517 0.02891 -0.20856 128 2PY -0.07898 0.12299 0.15111 -0.10299 -0.07977 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S -0.04572 -0.04985 -0.01852 0.17763 -0.05750 131 3PX -0.05197 0.01674 -0.04046 -0.01889 -0.08095 132 3PY -0.01649 0.06092 0.05638 -0.01866 -0.05769 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX 0.00638 -0.00287 -0.00057 -0.01066 0.00139 135 4YY -0.00609 0.00310 -0.00301 0.00800 -0.00291 136 4ZZ 0.00177 0.00190 0.00014 -0.00445 0.00064 137 4XY -0.00565 0.00283 -0.00150 -0.00877 -0.00435 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S -0.01122 -0.06735 -0.10175 0.12003 0.00203 141 2S 0.00377 -0.02168 -0.06443 0.08576 -0.00301 142 13 H 1S 0.10578 -0.04468 -0.08711 -0.11116 -0.01803 143 2S 0.03786 -0.02407 -0.05758 -0.07505 -0.01223 144 14 H 1S -0.08075 0.01791 -0.12503 0.14659 -0.03563 145 2S -0.02727 0.00471 -0.07683 0.10514 -0.02990 146 15 H 1S -0.00779 -0.10469 -0.06975 -0.09254 0.01794 147 2S -0.00280 -0.05127 -0.04802 -0.06198 0.00983 148 16 H 1S 0.10396 -0.01081 -0.10711 0.12119 -0.02462 149 2S 0.03880 -0.01318 -0.05941 0.09411 -0.01847 150 17 H 1S 0.02202 -0.12957 0.07618 0.06006 0.07470 151 2S 0.00964 -0.06825 0.04235 0.05223 0.04581 152 18 H 1S 0.03905 0.15057 -0.09478 -0.05612 0.08310 153 2S 0.00950 0.07500 -0.07082 -0.03907 0.06943 154 19 H 1S -0.04361 -0.03595 -0.02264 -0.05471 0.00379 155 2S -0.01783 -0.01731 -0.01239 -0.03729 0.00329 21 22 23 24 25 O O O O O Eigenvalues -- -0.43358 -0.41561 -0.41119 -0.40165 -0.38223 1 1 C 1S 0.00314 0.00086 0.00000 0.00041 -0.00826 2 2S -0.00513 -0.00144 0.00000 -0.00017 0.01798 3 2PX -0.14053 -0.04211 0.00000 -0.20082 -0.16688 4 2PY 0.11672 -0.06940 0.00000 -0.14854 0.29661 5 2PZ 0.00000 0.00000 0.42579 0.00000 0.00000 6 3S 0.00128 -0.00558 0.00000 0.01051 0.05070 7 3PX -0.06229 -0.01793 0.00000 -0.10337 -0.08622 8 3PY 0.05880 -0.03115 0.00000 -0.06803 0.14444 9 3PZ 0.00000 0.00000 0.19727 0.00000 0.00000 10 4XX 0.00677 0.00136 0.00000 0.00641 0.00646 11 4YY -0.00037 -0.00359 0.00000 -0.01059 0.00575 12 4ZZ -0.00820 0.00142 0.00000 0.00003 -0.01593 13 4XY 0.00123 -0.00175 0.00000 -0.00422 0.01362 14 4XZ 0.00000 0.00000 0.00981 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01951 0.00000 0.00000 16 2 H 1S 0.02851 -0.05025 0.00000 -0.13267 0.14975 17 2S 0.01681 -0.03988 0.00000 -0.10293 0.12204 18 3 H 1S -0.06734 0.01063 0.21657 -0.00106 -0.12769 19 2S -0.05108 0.00881 0.17843 0.00033 -0.11396 20 4 C 1S -0.02773 -0.00158 0.00000 0.00924 -0.00869 21 2S 0.06262 0.00430 0.00000 -0.01270 0.02321 22 2PX 0.12231 0.04299 0.00000 0.23976 0.17033 23 2PY 0.08574 -0.04025 0.00000 -0.10308 -0.09502 24 2PZ 0.00000 0.00000 0.15561 0.00000 0.00000 25 3S 0.04676 -0.01748 0.00000 -0.10516 -0.01642 26 3PX 0.03248 0.02817 0.00000 0.09147 0.04004 27 3PY 0.00752 -0.02439 0.00000 -0.05831 -0.05036 28 3PZ 0.00000 0.00000 0.07977 0.00000 0.00000 29 4XX -0.00029 -0.00011 0.00000 -0.00037 0.00663 30 4YY -0.00473 0.00093 0.00000 0.00098 -0.00582 31 4ZZ -0.00155 -0.00003 0.00000 0.00137 -0.00092 32 4XY 0.00155 -0.00063 0.00000 0.00164 0.01294 33 4XZ 0.00000 0.00000 0.00896 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00089 0.00000 0.00000 35 5 C 1S 0.02919 -0.00084 0.00000 -0.00209 0.03411 36 2S -0.05908 -0.00105 0.00000 -0.00164 -0.07341 37 2PX 0.09186 -0.00747 0.00000 0.04893 -0.14768 38 2PY -0.02870 0.04786 0.00000 0.28031 0.06797 39 2PZ 0.00000 0.00000 0.08110 0.00000 0.00000 40 3S -0.11655 0.03202 0.00000 0.06377 -0.07846 41 3PX 0.08612 -0.00909 0.00000 0.05074 -0.01875 42 3PY -0.01199 -0.01687 0.00000 0.02668 -0.01093 43 3PZ 0.00000 0.00000 0.04253 0.00000 0.00000 44 4XX 0.00439 0.00041 0.00000 0.00368 0.01042 45 4YY -0.00195 0.00071 0.00000 0.00446 -0.00530 46 4ZZ 0.00229 -0.00055 0.00000 -0.00128 0.00156 47 4XY -0.00578 0.00451 0.00000 0.01358 -0.00183 48 4XZ 0.00000 0.00000 0.00253 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.00398 0.00000 0.00000 50 6 C 1S -0.05269 0.00281 0.00000 -0.00092 -0.01748 51 2S 0.11129 -0.00523 0.00000 0.00282 0.03963 52 2PX -0.17754 -0.00027 0.00000 -0.03779 0.12814 53 2PY 0.04283 -0.13445 0.00000 -0.10181 -0.02001 54 2PZ 0.00000 0.00000 0.04080 0.00000 0.00000 55 3S 0.19141 -0.01714 0.00000 0.01101 0.04635 56 3PX 0.01016 -0.00494 0.00000 -0.00302 0.06630 57 3PY 0.01093 0.04112 0.00000 0.04497 0.03236 58 3PZ 0.00000 0.00000 0.01865 0.00000 0.00000 59 4XX -0.00522 0.00279 0.00000 0.00004 -0.00517 60 4YY -0.00222 -0.00266 0.00000 -0.00073 0.00097 61 4ZZ -0.00334 0.00028 0.00000 0.00015 -0.00070 62 4XY 0.00073 0.01371 0.00000 0.00619 0.00220 63 4XZ 0.00000 0.00000 0.00149 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.00029 0.00000 0.00000 65 7 C 1S 0.01337 0.02425 0.00000 0.01121 0.01838 66 2S -0.02784 -0.05291 0.00000 -0.01766 -0.03931 67 2PX 0.04368 0.13570 0.00000 -0.18959 0.09115 68 2PY -0.16188 0.21446 0.00000 -0.00357 0.05592 69 2PZ 0.00000 0.00000 0.01969 0.00000 0.00000 70 3S -0.00404 -0.12735 0.00000 -0.10715 -0.09160 71 3PX -0.03031 0.02759 0.00000 -0.05098 0.04947 72 3PY -0.04369 0.09559 0.00000 0.02416 0.02215 73 3PZ 0.00000 0.00000 0.01125 0.00000 0.00000 74 4XX -0.00786 -0.00268 0.00000 0.00211 0.00310 75 4YY 0.00779 0.00936 0.00000 -0.00551 0.00105 76 4ZZ 0.00111 0.00115 0.00000 0.00147 0.00101 77 4XY -0.01098 0.00547 0.00000 -0.00410 0.00160 78 4XZ 0.00000 0.00000 0.00025 0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.00119 0.00000 0.00000 80 8 C 1S -0.00813 0.01833 0.00000 -0.01222 -0.01206 81 2S 0.01440 -0.04408 0.00000 0.02246 0.02280 82 2PX -0.10001 -0.08618 0.00000 0.16527 -0.09387 83 2PY 0.19798 0.23530 0.00000 0.03582 -0.02049 84 2PZ 0.00000 0.00000 0.01150 0.00000 0.00000 85 3S -0.00432 -0.06082 0.00000 0.07213 0.06841 86 3PX -0.06479 0.00226 0.00000 0.06613 -0.00585 87 3PY 0.05371 0.07425 0.00000 -0.00754 -0.01615 88 3PZ 0.00000 0.00000 0.00525 0.00000 0.00000 89 4XX -0.00054 -0.00466 0.00000 0.00190 -0.00829 90 4YY 0.00391 0.01195 0.00000 -0.00278 0.00839 91 4ZZ -0.00104 0.00028 0.00000 -0.00134 -0.00109 92 4XY -0.01164 -0.00094 0.00000 -0.00436 0.00253 93 4XZ 0.00000 0.00000 0.00047 0.00000 0.00000 94 4YZ 0.00000 0.00000 -0.00046 0.00000 0.00000 95 9 C 1S 0.03393 -0.00157 0.00000 0.00269 -0.00739 96 2S -0.07368 0.00375 0.00000 -0.00566 0.02200 97 2PX -0.18532 -0.00151 0.00000 -0.02891 0.21360 98 2PY 0.05307 -0.14278 0.00000 -0.13443 -0.05680 99 2PZ 0.00000 0.00000 0.00939 0.00000 0.00000 100 3S -0.11255 0.00456 0.00000 -0.01309 0.01686 101 3PX -0.05420 0.00204 0.00000 -0.01498 0.05002 102 3PY 0.02278 -0.00545 0.00000 -0.06265 -0.01877 103 3PZ 0.00000 0.00000 0.00564 0.00000 0.00000 104 4XX 0.00181 -0.00326 0.00000 0.00040 -0.01484 105 4YY 0.00496 0.00284 0.00000 0.00008 0.00850 106 4ZZ 0.00199 -0.00004 0.00000 0.00015 0.00058 107 4XY -0.00011 -0.01362 0.00000 0.00061 0.00193 108 4XZ 0.00000 0.00000 0.00056 0.00000 0.00000 109 4YZ 0.00000 0.00000 -0.00009 0.00000 0.00000 110 10 C 1S -0.01134 -0.01938 0.00000 0.01162 -0.01128 111 2S 0.02200 0.04612 0.00000 -0.02292 0.02416 112 2PX -0.05050 0.14615 0.00000 -0.16355 -0.10496 113 2PY -0.18256 0.22879 0.00000 0.05117 0.09571 114 2PZ 0.00000 0.00000 0.01194 0.00000 0.00000 115 3S 0.00495 0.07820 0.00000 -0.05521 0.05216 116 3PX -0.05251 0.02674 0.00000 -0.06527 -0.01935 117 3PY -0.03808 0.07787 0.00000 0.00777 0.02187 118 3PZ 0.00000 0.00000 0.00489 0.00000 0.00000 119 4XX 0.00580 0.00255 0.00000 -0.00216 -0.00917 120 4YY -0.00368 -0.01020 0.00000 0.00378 0.00802 121 4ZZ -0.00113 -0.00033 0.00000 0.00101 -0.00057 122 4XY 0.01148 -0.00631 0.00000 -0.00074 -0.00052 123 4XZ 0.00000 0.00000 0.00055 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00033 0.00000 0.00000 125 11 C 1S 0.00913 -0.02365 0.00000 -0.00965 0.01296 126 2S -0.01770 0.05150 0.00000 0.01383 -0.03161 127 2PX -0.00914 -0.08472 0.00000 0.18653 0.10367 128 2PY 0.16682 0.22088 0.00000 -0.01581 -0.07840 129 2PZ 0.00000 0.00000 0.02030 0.00000 0.00000 130 3S 0.01258 0.11396 0.00000 0.09811 -0.01532 131 3PX -0.05200 0.01120 0.00000 0.06591 0.06279 132 3PY 0.05500 0.08630 0.00000 0.01778 -0.00371 133 3PZ 0.00000 0.00000 0.01307 0.00000 0.00000 134 4XX -0.00077 0.00484 0.00000 -0.00409 0.00216 135 4YY -0.00043 -0.01133 0.00000 0.00671 0.00314 136 4ZZ 0.00107 -0.00116 0.00000 -0.00154 0.00026 137 4XY 0.01377 0.00008 0.00000 0.00030 -0.00312 138 4XZ 0.00000 0.00000 0.00060 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00108 0.00000 0.00000 140 12 H 1S -0.11114 -0.12476 0.00000 0.06272 0.06013 141 2S -0.08794 -0.12433 0.00000 0.04723 0.06252 142 13 H 1S 0.12052 -0.14961 0.00000 0.02264 0.00453 143 2S 0.09899 -0.14376 0.00000 0.02117 -0.00055 144 14 H 1S 0.07687 -0.00767 0.00000 0.00536 -0.14276 145 2S 0.07735 -0.00806 0.00000 0.00511 -0.14738 146 15 H 1S 0.14381 0.13768 0.00000 -0.00579 0.02812 147 2S 0.12020 0.13338 0.00000 -0.00345 0.02749 148 16 H 1S -0.07990 0.13474 0.00000 -0.08074 0.04391 149 2S -0.05923 0.12895 0.00000 -0.06427 0.04256 150 17 H 1S -0.02389 0.03050 0.00000 0.16940 -0.03888 151 2S -0.02180 0.04162 0.00000 0.15422 -0.01098 152 18 H 1S -0.05568 0.00534 0.00000 -0.00996 0.02462 153 2S -0.06634 0.00040 0.00000 0.00613 0.01642 154 19 H 1S -0.06734 0.01063 -0.21657 -0.00106 -0.12769 155 2S -0.05108 0.00881 -0.17843 0.00033 -0.11396 26 27 28 29 30 O O O O O Eigenvalues -- -0.36567 -0.35605 -0.33755 -0.33209 -0.28809 1 1 C 1S 0.00000 -0.01296 0.01452 -0.01018 0.00000 2 2S 0.00000 0.02696 -0.03127 0.02144 0.00000 3 2PX 0.00000 -0.16856 0.15414 -0.08781 0.00000 4 2PY 0.00000 -0.18392 -0.06776 -0.04308 0.00000 5 2PZ -0.06934 0.00000 0.00000 0.00000 -0.09260 6 3S 0.00000 0.06727 -0.06671 0.05292 0.00000 7 3PX 0.00000 -0.08583 0.08137 -0.04528 0.00000 8 3PY 0.00000 -0.08321 -0.03925 -0.01794 0.00000 9 3PZ -0.03481 0.00000 0.00000 0.00000 -0.04157 10 4XX 0.00000 0.00492 -0.00417 0.00253 0.00000 11 4YY 0.00000 -0.01261 0.00213 -0.00502 0.00000 12 4ZZ 0.00000 0.00419 0.00600 0.00050 0.00000 13 4XY 0.00000 -0.01393 -0.00406 -0.00531 0.00000 14 4XZ -0.00370 0.00000 0.00000 0.00000 -0.01098 15 4YZ 0.00385 0.00000 0.00000 0.00000 0.00671 16 2 H 1S 0.00000 -0.16075 -0.01559 -0.05187 0.00000 17 2S 0.00000 -0.16767 -0.00163 -0.06668 0.00000 18 3 H 1S -0.03960 0.03617 0.04770 0.00506 -0.06627 19 2S -0.03627 0.02910 0.05130 0.00074 -0.07713 20 4 C 1S 0.00000 -0.01108 -0.00188 -0.00937 0.00000 21 2S 0.00000 0.02835 -0.00141 0.02259 0.00000 22 2PX 0.00000 0.15496 -0.15312 0.07021 0.00000 23 2PY 0.00000 0.23563 0.04230 0.13953 0.00000 24 2PZ 0.04072 0.00000 0.00000 0.00000 0.20816 25 3S 0.00000 0.02698 0.04766 0.04409 0.00000 26 3PX 0.00000 0.03894 -0.05859 0.00658 0.00000 27 3PY 0.00000 0.08539 0.04684 0.06122 0.00000 28 3PZ 0.02501 0.00000 0.00000 0.00000 0.13583 29 4XX 0.00000 0.00658 -0.00991 0.00594 0.00000 30 4YY 0.00000 -0.01516 0.00931 -0.01149 0.00000 31 4ZZ 0.00000 0.00043 -0.00040 0.00013 0.00000 32 4XY 0.00000 -0.01849 0.00086 -0.00970 0.00000 33 4XZ -0.00498 0.00000 0.00000 0.00000 -0.01034 34 4YZ 0.00353 0.00000 0.00000 0.00000 0.01001 35 5 C 1S 0.00000 -0.00209 0.01519 -0.00916 0.00000 36 2S 0.00000 0.00774 -0.03101 0.02366 0.00000 37 2PX 0.00000 -0.00048 0.25136 -0.08554 0.00000 38 2PY 0.00000 -0.17042 -0.00604 -0.12852 0.00000 39 2PZ 0.11950 0.00000 0.00000 0.00000 0.30452 40 3S 0.00000 -0.02277 -0.14836 0.02452 0.00000 41 3PX 0.00000 0.01062 0.09778 -0.03414 0.00000 42 3PY 0.00000 -0.04067 0.03308 -0.00841 0.00000 43 3PZ 0.06907 0.00000 0.00000 0.00000 0.21091 44 4XX 0.00000 0.00714 -0.01026 0.00560 0.00000 45 4YY 0.00000 -0.01227 0.01178 -0.01013 0.00000 46 4ZZ 0.00000 0.00043 0.00101 0.00019 0.00000 47 4XY 0.00000 -0.00963 0.00135 -0.01575 0.00000 48 4XZ -0.00686 0.00000 0.00000 0.00000 -0.00283 49 4YZ -0.00048 0.00000 0.00000 0.00000 -0.00619 50 6 C 1S 0.00000 -0.01167 0.00533 -0.00656 0.00000 51 2S 0.00000 0.02522 -0.00749 0.01197 0.00000 52 2PX 0.00000 0.03128 -0.23883 0.12715 0.00000 53 2PY 0.00000 -0.08276 0.11879 0.23923 0.00000 54 2PZ 0.25513 0.00000 0.00000 0.00000 0.21442 55 3S 0.00000 0.04792 -0.07407 0.05472 0.00000 56 3PX 0.00000 0.03254 0.00783 0.01952 0.00000 57 3PY 0.00000 -0.05750 0.00721 0.04887 0.00000 58 3PZ 0.13915 0.00000 0.00000 0.00000 0.12784 59 4XX 0.00000 -0.00545 -0.01514 0.00095 0.00000 60 4YY 0.00000 0.00341 0.01271 -0.00041 0.00000 61 4ZZ 0.00000 -0.00047 0.00072 -0.00060 0.00000 62 4XY 0.00000 0.00010 -0.00017 -0.01428 0.00000 63 4XZ -0.00550 0.00000 0.00000 0.00000 0.01058 64 4YZ 0.00100 0.00000 0.00000 0.00000 -0.00111 65 7 C 1S 0.00000 0.00015 -0.00088 -0.00967 0.00000 66 2S 0.00000 -0.00513 -0.00255 0.02760 0.00000 67 2PX 0.00000 0.12456 0.20324 -0.02577 0.00000 68 2PY 0.00000 0.10000 -0.13836 -0.18379 0.00000 69 2PZ 0.21629 0.00000 0.00000 0.00000 0.01947 70 3S 0.00000 0.03329 0.06567 0.02303 0.00000 71 3PX 0.00000 0.03146 0.05155 0.02029 0.00000 72 3PY 0.00000 0.01522 -0.09443 -0.04248 0.00000 73 3PZ 0.12818 0.00000 0.00000 0.00000 0.01926 74 4XX 0.00000 0.00079 -0.00908 -0.00081 0.00000 75 4YY 0.00000 0.00461 0.01055 -0.00587 0.00000 76 4ZZ 0.00000 -0.00052 -0.00062 0.00051 0.00000 77 4XY 0.00000 0.01075 -0.00054 -0.01855 0.00000 78 4XZ -0.00380 0.00000 0.00000 0.00000 0.01102 79 4YZ -0.00840 0.00000 0.00000 0.00000 -0.00644 80 8 C 1S 0.00000 -0.00305 0.00489 0.00417 0.00000 81 2S 0.00000 0.00993 -0.01561 -0.01361 0.00000 82 2PX 0.00000 -0.12862 -0.19711 0.07192 0.00000 83 2PY 0.00000 -0.12684 0.09402 0.17438 0.00000 84 2PZ 0.19658 0.00000 0.00000 0.00000 -0.17642 85 3S 0.00000 -0.00583 -0.01921 0.00886 0.00000 86 3PX 0.00000 -0.05046 -0.07833 0.04094 0.00000 87 3PY 0.00000 -0.03232 0.01953 0.04579 0.00000 88 3PZ 0.11016 0.00000 0.00000 0.00000 -0.12204 89 4XX 0.00000 -0.00348 -0.01022 -0.00209 0.00000 90 4YY 0.00000 0.00096 0.01599 0.00735 0.00000 91 4ZZ 0.00000 0.00041 -0.00054 -0.00035 0.00000 92 4XY 0.00000 0.00949 -0.00735 -0.01345 0.00000 93 4XZ 0.00407 0.00000 0.00000 0.00000 0.00572 94 4YZ -0.00771 0.00000 0.00000 0.00000 0.00760 95 9 C 1S 0.00000 -0.00829 -0.00161 -0.00241 0.00000 96 2S 0.00000 0.02177 0.01029 0.00384 0.00000 97 2PX 0.00000 0.14733 0.15562 -0.04585 0.00000 98 2PY 0.00000 0.10756 -0.10332 -0.20940 0.00000 99 2PZ 0.18911 0.00000 0.00000 0.00000 -0.25655 100 3S 0.00000 0.02085 -0.01725 0.01468 0.00000 101 3PX 0.00000 0.04070 0.03267 -0.01041 0.00000 102 3PY 0.00000 0.04269 -0.03627 -0.08144 0.00000 103 3PZ 0.10938 0.00000 0.00000 0.00000 -0.16601 104 4XX 0.00000 -0.00953 -0.01874 0.00137 0.00000 105 4YY 0.00000 0.00475 0.01221 -0.00048 0.00000 106 4ZZ 0.00000 0.00017 0.00084 -0.00029 0.00000 107 4XY 0.00000 0.00714 0.00043 -0.00993 0.00000 108 4XZ 0.00861 0.00000 0.00000 0.00000 -0.00631 109 4YZ -0.00098 0.00000 0.00000 0.00000 0.00061 110 10 C 1S 0.00000 -0.00093 0.00144 -0.00583 0.00000 111 2S 0.00000 -0.00129 -0.00444 0.02014 0.00000 112 2PX 0.00000 -0.08031 -0.20497 0.06225 0.00000 113 2PY 0.00000 -0.06678 0.10520 0.19020 0.00000 114 2PZ 0.19684 0.00000 0.00000 0.00000 -0.17386 115 3S 0.00000 0.01228 -0.02052 -0.01147 0.00000 116 3PX 0.00000 -0.01529 -0.08668 0.00449 0.00000 117 3PY 0.00000 -0.01076 0.04481 0.05027 0.00000 118 3PZ 0.11075 0.00000 0.00000 0.00000 -0.12198 119 4XX 0.00000 -0.00444 -0.00774 -0.00228 0.00000 120 4YY 0.00000 0.00792 0.00900 -0.00500 0.00000 121 4ZZ 0.00000 -0.00045 -0.00023 0.00080 0.00000 122 4XY 0.00000 0.00798 0.00055 -0.01947 0.00000 123 4XZ 0.00578 0.00000 0.00000 0.00000 0.00378 124 4YZ 0.00649 0.00000 0.00000 0.00000 -0.00866 125 11 C 1S 0.00000 0.00477 0.00395 0.00760 0.00000 126 2S 0.00000 -0.00878 -0.01544 -0.01985 0.00000 127 2PX 0.00000 0.09162 0.19139 -0.10359 0.00000 128 2PY 0.00000 0.00447 -0.06324 -0.23421 0.00000 129 2PZ 0.21583 0.00000 0.00000 0.00000 0.01999 130 3S 0.00000 -0.02831 0.02924 -0.04178 0.00000 131 3PX 0.00000 0.02328 0.04119 -0.06816 0.00000 132 3PY 0.00000 -0.01916 0.02955 -0.09244 0.00000 133 3PZ 0.12720 0.00000 0.00000 0.00000 0.02337 134 4XX 0.00000 0.00117 -0.01119 -0.00104 0.00000 135 4YY 0.00000 0.00036 0.01676 0.00729 0.00000 136 4ZZ 0.00000 0.00048 -0.00078 -0.00009 0.00000 137 4XY 0.00000 0.00494 -0.00618 -0.01605 0.00000 138 4XZ -0.00187 0.00000 0.00000 0.00000 0.01218 139 4YZ 0.00910 0.00000 0.00000 0.00000 0.00368 140 12 H 1S 0.00000 -0.00171 0.10855 0.12169 0.00000 141 2S 0.00000 -0.02305 0.14635 0.12689 0.00000 142 13 H 1S 0.00000 0.07778 0.02707 -0.14440 0.00000 143 2S 0.00000 0.08475 0.03024 -0.16526 0.00000 144 14 H 1S 0.00000 -0.08896 -0.13004 0.02104 0.00000 145 2S 0.00000 -0.09796 -0.14597 0.02353 0.00000 146 15 H 1S 0.00000 -0.04562 0.12230 0.10114 0.00000 147 2S 0.00000 -0.05155 0.13622 0.11671 0.00000 148 16 H 1S 0.00000 0.10801 0.01453 -0.12834 0.00000 149 2S 0.00000 0.10933 0.03561 -0.16587 0.00000 150 17 H 1S 0.00000 -0.11284 0.07087 -0.12369 0.00000 151 2S 0.00000 -0.12571 0.07475 -0.16400 0.00000 152 18 H 1S 0.00000 -0.19463 0.04087 -0.10637 0.00000 153 2S 0.00000 -0.20117 0.06430 -0.11407 0.00000 154 19 H 1S 0.03960 0.03617 0.04770 0.00506 0.06627 155 2S 0.03627 0.02910 0.05130 0.00074 0.07713 31 32 33 34 35 O O V V V Eigenvalues -- -0.24601 -0.21266 -0.02480 0.00534 0.06766 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00193 -0.07694 -0.01474 -0.00074 -0.02415 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00748 -0.02259 0.01008 0.03999 -0.02327 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00023 -0.01582 -0.01970 -0.00253 0.02000 15 4YZ 0.00025 0.00704 0.00468 0.00061 -0.00280 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3 H 1S -0.00148 -0.07152 -0.06126 -0.00880 0.05430 19 2S 0.00021 -0.10511 -0.13709 -0.03769 0.16077 20 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00613 0.31183 0.31993 0.03938 -0.27270 25 3S 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.01635 0.23901 0.39000 -0.00611 -0.44256 29 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.00057 -0.00817 0.00491 0.00174 -0.01048 34 4YZ -0.00001 0.00947 -0.00860 0.00040 0.02020 35 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ -0.00098 0.23637 -0.20596 -0.00027 0.36839 40 3S 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ -0.00867 0.17171 -0.25456 0.03152 0.55391 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00023 0.01572 0.02032 0.00455 0.00405 49 4YZ -0.00217 -0.01175 -0.01600 0.00328 0.01444 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ -0.00602 -0.23041 -0.25974 -0.06189 -0.23590 55 3S 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ -0.00087 -0.16106 -0.28319 -0.08724 -0.33852 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ -0.00214 0.01534 -0.01956 0.00174 0.01931 64 4YZ -0.01868 -0.00238 -0.00332 0.02989 -0.00324 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ -0.29580 -0.17761 0.15455 0.33704 -0.05216 70 3S 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ -0.21438 -0.14179 0.15453 0.45587 -0.01660 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00962 -0.00668 -0.01507 0.01506 -0.01473 79 4YZ -0.00208 0.00868 0.01289 0.00178 0.01622 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ -0.29102 0.09958 0.14836 -0.28259 0.23498 85 3S 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ -0.20738 0.07387 0.19934 -0.37887 0.33034 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ -0.01048 -0.01305 0.01685 0.02052 0.00706 94 4YZ 0.00008 -0.00616 0.01032 -0.00044 0.01459 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00296 0.25357 -0.27646 -0.05608 -0.27238 100 3S 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00183 0.19730 -0.34113 -0.07358 -0.42675 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ -0.00212 0.00209 0.00732 -0.00168 0.01162 109 4YZ -0.01855 0.00023 0.00318 -0.02955 0.00169 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.29693 0.08379 0.05681 0.34074 0.18220 115 3S 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.21256 0.05715 0.07365 0.45334 0.26707 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.01009 -0.01178 0.01723 -0.01486 0.00862 124 4YZ -0.00226 0.00906 -0.01412 -0.00173 -0.01626 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PZ 0.29346 -0.18629 0.21776 -0.28423 0.02928 130 3S 0.00000 0.00000 0.00000 0.00000 0.00000 131 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PZ 0.21010 -0.13698 0.27115 -0.37702 0.04455 134 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ -0.01053 -0.00741 -0.01124 -0.02101 -0.01723 139 4YZ -0.00009 -0.00705 -0.00999 0.00045 -0.01251 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00148 0.07152 0.06126 0.00880 -0.05430 155 2S -0.00021 0.10511 0.13709 0.03769 -0.16077 36 37 38 39 40 V V V V V Eigenvalues -- 0.09730 0.10920 0.11750 0.14470 0.15750 1 1 C 1S -0.02108 -0.00111 -0.12962 -0.06821 -0.01400 2 2S 0.03784 0.00333 0.14456 0.09496 0.02311 3 2PX -0.04278 -0.03367 0.18600 -0.04347 -0.04302 4 2PY 0.02012 -0.12581 -0.00638 -0.03350 -0.23698 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.25690 0.00322 2.24578 1.02916 0.18414 7 3PX -0.06899 -0.08047 0.49743 -0.16354 -0.13074 8 3PY 0.00234 -0.26204 0.00003 -0.18402 -0.74925 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00398 -0.00007 -0.00214 -0.01218 -0.00447 11 4YY -0.00020 0.00098 -0.01492 0.00041 0.00733 12 4ZZ 0.00122 -0.00133 -0.01416 -0.00097 -0.00544 13 4XY -0.00197 0.00765 0.00530 -0.00682 0.00529 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00958 0.03330 -0.01636 -0.01831 0.05659 17 2S -0.13965 0.46935 -1.00344 -0.23151 0.93637 18 3 H 1S 0.00198 -0.01134 -0.03152 0.00216 -0.02436 19 2S -0.04608 -0.18773 -1.05198 -0.40961 -0.51506 20 4 C 1S 0.02837 -0.04141 -0.02513 0.05686 0.00560 21 2S -0.04934 0.07088 0.06844 -0.07310 0.00865 22 2PX 0.02201 -0.10661 -0.04840 -0.01755 -0.04859 23 2PY 0.06733 -0.15397 -0.08645 0.11709 -0.02696 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.28996 0.48649 0.55249 -0.88840 -0.11077 26 3PX -0.01224 -0.19342 -0.45193 -0.09733 -0.08405 27 3PY 0.24770 -0.36768 -0.15129 0.45295 0.07306 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.01009 0.00767 0.00781 0.01989 0.01043 30 4YY -0.00559 -0.00988 0.00496 -0.00651 -0.00199 31 4ZZ 0.00073 -0.00403 -0.00531 -0.00048 -0.00337 32 4XY -0.00286 -0.00977 -0.00176 -0.00266 -0.01616 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S -0.01118 0.03836 -0.02744 0.02415 0.01135 36 2S 0.03813 -0.05630 0.06680 -0.01773 0.00357 37 2PX -0.07659 -0.11034 0.02905 -0.05024 -0.03159 38 2PY -0.03221 -0.16264 0.09088 -0.14025 -0.12304 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.16174 -0.51966 0.24723 -0.76346 -0.33786 41 3PX -0.13679 -0.27194 0.02164 -0.14959 -0.11170 42 3PY -0.03126 -0.46692 0.58245 -0.40328 -0.21769 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00513 -0.00908 -0.01112 0.00037 -0.00323 45 4YY -0.00208 0.01272 0.01068 0.00041 0.00348 46 4ZZ 0.00234 0.00380 0.00038 0.00261 0.00276 47 4XY 0.00184 0.00637 0.00075 0.00986 0.00213 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.01153 0.01344 0.01997 -0.01437 0.00552 51 2S -0.02528 -0.02361 -0.04474 0.05918 -0.01395 52 2PX -0.02416 -0.01883 -0.05682 -0.05884 -0.00041 53 2PY -0.00136 -0.01990 0.02413 -0.02859 0.02168 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.12887 -0.17159 -0.11733 -0.41383 -0.02550 56 3PX 0.13845 -0.03657 -0.15796 0.43559 -0.02802 57 3PY -0.01863 0.15713 -0.20426 0.05923 -0.20876 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.01818 -0.00116 0.00564 -0.00074 0.00154 60 4YY -0.01396 0.00495 0.00015 -0.01025 0.00134 61 4ZZ -0.00198 -0.00057 -0.00142 0.00350 -0.00093 62 4XY -0.00676 -0.01538 0.00754 -0.01811 0.00440 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.03784 0.02110 0.00021 0.01899 -0.01986 66 2S -0.07447 -0.02004 -0.00418 -0.03682 0.01719 67 2PX -0.06287 -0.06396 0.00403 -0.08445 0.09415 68 2PY -0.08190 -0.16686 0.00903 -0.09986 0.09073 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.32331 -0.53093 0.06700 -0.13485 0.55278 71 3PX -0.31125 -0.21020 0.12020 -0.42277 0.31201 72 3PY -0.23606 -0.36689 -0.02586 -0.57226 0.08319 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00196 0.00335 0.00026 -0.00331 0.00052 75 4YY 0.00771 -0.00516 0.00161 0.00654 -0.00053 76 4ZZ -0.00074 0.00279 -0.00096 0.00068 -0.00161 77 4XY 0.01518 0.00792 0.00054 -0.00140 -0.00817 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.04122 0.01101 -0.00011 -0.01102 -0.04070 81 2S -0.05949 -0.01251 -0.00553 0.03784 0.04736 82 2PX 0.06189 0.03937 -0.00242 -0.02695 -0.06407 83 2PY -0.12362 -0.09221 -0.00569 0.06200 0.18387 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.73268 -0.23685 0.09197 -0.16071 0.92832 86 3PX 0.04634 0.10056 0.04517 -0.06778 -0.28806 87 3PY -0.22246 -0.17937 -0.03641 0.44890 0.46096 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX -0.01010 -0.00372 -0.00028 0.00340 -0.00161 90 4YY 0.01518 0.00467 0.00084 -0.00958 0.00022 91 4ZZ 0.00162 0.00084 -0.00084 0.00241 -0.00291 92 4XY -0.01125 -0.01064 0.00009 -0.00297 0.00544 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.04099 0.00786 0.00154 -0.02537 0.00388 96 2S -0.07430 -0.01062 0.00258 0.00278 -0.00396 97 2PX 0.14947 0.02171 0.00837 -0.17672 0.00820 98 2PY -0.01260 -0.04726 -0.00324 0.02658 -0.00989 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.49803 -0.14208 -0.11237 0.99983 -0.10530 101 3PX 0.41854 0.03680 -0.04177 -0.15147 -0.00823 102 3PY -0.04064 -0.01759 0.01408 0.06821 -0.26144 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.02106 0.00410 -0.00035 -0.00378 -0.00165 105 4YY -0.01224 -0.00337 -0.00099 0.00894 0.00148 106 4ZZ -0.00044 0.00043 0.00054 -0.00476 0.00038 107 4XY -0.00545 0.00548 0.00164 -0.00023 -0.00708 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.03810 -0.00033 0.01140 -0.04426 0.04012 111 2S -0.05060 -0.01141 -0.03207 0.09600 -0.04594 112 2PX 0.10447 -0.03253 -0.01805 -0.03482 0.10352 113 2PY 0.11266 -0.04575 0.01567 -0.11256 0.17011 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -0.71329 0.16859 -0.05713 0.40492 -0.92574 116 3PX 0.11789 -0.05242 0.01835 -0.18909 0.34615 117 3PY 0.20642 -0.03477 0.14327 -0.66002 0.45280 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX -0.00531 -0.00100 0.00350 -0.00290 0.00327 120 4YY 0.00963 0.00265 0.00015 -0.00752 -0.00223 121 4ZZ 0.00197 -0.00154 -0.00129 0.00180 0.00303 122 4XY 0.01789 -0.00673 0.00095 -0.00284 0.00497 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.04830 -0.02111 -0.01851 0.05316 0.01074 126 2S -0.09630 0.02193 0.04604 -0.12023 -0.00230 127 2PX -0.05758 0.03213 0.02742 -0.08920 -0.05098 128 2PY 0.11839 -0.16038 -0.00147 0.07896 0.09889 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S -0.44018 0.49406 0.00302 -0.31359 -0.39316 131 3PX -0.25833 0.19869 -0.01141 -0.09828 -0.26829 132 3PY 0.37454 -0.38821 -0.15588 0.74580 0.07788 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX -0.00076 -0.00016 -0.00938 0.01274 -0.00246 135 4YY 0.01181 0.00311 0.00384 0.00068 0.00168 136 4ZZ -0.00113 -0.00265 0.00112 -0.00266 0.00145 137 4XY -0.01234 0.00362 -0.00414 0.01003 -0.01000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.06007 -0.01776 0.00445 0.00933 0.02590 141 2S 0.82716 -0.69669 -0.14366 0.86876 0.44527 142 13 H 1S 0.05890 -0.01782 0.01124 -0.04155 0.02788 143 2S 0.77590 -0.19266 0.15760 -0.92074 1.09045 144 14 H 1S 0.06827 0.00956 -0.00242 -0.01746 0.00085 145 2S 0.87432 0.14340 0.01193 -0.73122 0.06572 146 15 H 1S 0.05718 0.03774 0.00220 -0.02056 -0.02500 147 2S 0.75557 0.45118 0.03320 -0.44771 -1.06199 148 16 H 1S 0.05841 0.01872 0.00036 0.01858 -0.02963 149 2S 0.70069 0.74486 -0.03936 0.79382 -0.61792 150 17 H 1S -0.01148 0.05854 0.01753 0.03650 0.01883 151 2S 0.10536 1.00795 -0.58035 0.76564 0.50967 152 18 H 1S -0.00357 -0.07439 0.01701 0.01215 -0.04554 153 2S 0.34564 -0.93858 -0.53110 0.69054 -0.15647 154 19 H 1S 0.00198 -0.01134 -0.03152 0.00216 -0.02436 155 2S -0.04608 -0.18773 -1.05198 -0.40961 -0.51506 41 42 43 44 45 V V V V V Eigenvalues -- 0.17002 0.17275 0.17628 0.18022 0.19978 1 1 C 1S 0.02497 0.00000 -0.02804 0.00000 0.04099 2 2S -0.01858 0.00000 0.03171 0.00000 -0.03817 3 2PX 0.00950 0.00000 -0.02105 0.00000 0.07105 4 2PY 0.20065 0.00000 0.15347 0.00000 -0.11972 5 2PZ 0.00000 -0.41162 0.00000 -0.07324 0.00000 6 3S -0.45568 0.00000 0.51454 0.00000 -0.80218 7 3PX 0.15611 0.00000 -0.18381 0.00000 0.52193 8 3PY 0.72811 0.00000 0.51985 0.00000 -0.52538 9 3PZ 0.00000 -1.37603 0.00000 -0.34533 0.00000 10 4XX 0.00556 0.00000 -0.00550 0.00000 0.01145 11 4YY -0.00914 0.00000 -0.00770 0.00000 0.00539 12 4ZZ 0.00944 0.00000 0.00733 0.00000 -0.00887 13 4XY -0.00048 0.00000 -0.00902 0.00000 0.00737 14 4XZ 0.00000 0.00110 0.00000 -0.00777 0.00000 15 4YZ 0.00000 -0.01429 0.00000 -0.00393 0.00000 16 2 H 1S -0.05200 0.00000 -0.06726 0.00000 0.05690 17 2S -0.75950 0.00000 -0.82760 0.00000 0.71399 18 3 H 1S 0.02747 0.07724 0.03453 0.00198 -0.04147 19 2S 0.56787 1.48049 0.25059 0.30230 -0.25009 20 4 C 1S -0.05173 0.00000 0.00509 0.00000 -0.02439 21 2S 0.05904 0.00000 -0.01926 0.00000 0.04927 22 2PX -0.03666 0.00000 -0.05805 0.00000 0.11060 23 2PY -0.04867 0.00000 0.04363 0.00000 0.03321 24 2PZ 0.00000 0.05228 0.00000 0.10119 0.00000 25 3S 1.04753 0.00000 0.03094 0.00000 0.44865 26 3PX -0.06443 0.00000 -0.35966 0.00000 0.63023 27 3PY -0.16066 0.00000 0.22097 0.00000 0.07678 28 3PZ 0.00000 0.39121 0.00000 0.30600 0.00000 29 4XX -0.00185 0.00000 0.00817 0.00000 -0.01325 30 4YY -0.01191 0.00000 -0.01071 0.00000 0.01630 31 4ZZ 0.00205 0.00000 0.00055 0.00000 -0.00059 32 4XY 0.01037 0.00000 0.01215 0.00000 -0.01098 33 4XZ 0.00000 -0.01882 0.00000 0.00057 0.00000 34 4YZ 0.00000 -0.00993 0.00000 -0.01500 0.00000 35 5 C 1S 0.01488 0.00000 0.05401 0.00000 -0.04226 36 2S -0.02950 0.00000 -0.09617 0.00000 0.08139 37 2PX -0.08767 0.00000 -0.02465 0.00000 0.07684 38 2PY 0.02768 0.00000 -0.06585 0.00000 0.08247 39 2PZ 0.00000 0.02071 0.00000 -0.15316 0.00000 40 3S -0.13991 0.00000 -0.97238 0.00000 0.50919 41 3PX -0.35743 0.00000 -0.18530 0.00000 0.07414 42 3PY 0.24885 0.00000 -0.03324 0.00000 0.20438 43 3PZ 0.00000 -0.10967 0.00000 -0.42797 0.00000 44 4XX -0.00694 0.00000 0.00186 0.00000 0.00153 45 4YY 0.00740 0.00000 0.00781 0.00000 -0.01259 46 4ZZ 0.00216 0.00000 -0.00112 0.00000 0.00173 47 4XY -0.01455 0.00000 0.00244 0.00000 -0.01680 48 4XZ 0.00000 -0.00030 0.00000 -0.02131 0.00000 49 4YZ 0.00000 -0.00621 0.00000 -0.00808 0.00000 50 6 C 1S -0.00529 0.00000 0.02413 0.00000 -0.02056 51 2S 0.02601 0.00000 -0.00213 0.00000 0.08138 52 2PX -0.05513 0.00000 0.07007 0.00000 -0.04935 53 2PY 0.07068 0.00000 -0.00712 0.00000 0.06250 54 2PZ 0.00000 -0.09787 0.00000 0.38026 0.00000 55 3S -0.13931 0.00000 -1.00436 0.00000 -0.33170 56 3PX -0.20820 0.00000 0.51200 0.00000 0.31881 57 3PY -0.11760 0.00000 -0.14197 0.00000 0.09898 58 3PZ 0.00000 -0.07418 0.00000 0.66270 0.00000 59 4XX 0.00962 0.00000 -0.01658 0.00000 0.00389 60 4YY -0.01153 0.00000 0.01044 0.00000 -0.01929 61 4ZZ 0.00071 0.00000 0.00520 0.00000 0.00538 62 4XY 0.01427 0.00000 -0.00101 0.00000 0.01332 63 4XZ 0.00000 -0.00086 0.00000 0.00445 0.00000 64 4YZ 0.00000 -0.00030 0.00000 -0.00076 0.00000 65 7 C 1S 0.06260 0.00000 -0.01595 0.00000 0.07181 66 2S -0.10899 0.00000 -0.01256 0.00000 -0.15825 67 2PX -0.07121 0.00000 0.08911 0.00000 -0.06467 68 2PY -0.07067 0.00000 -0.00613 0.00000 -0.07960 69 2PZ 0.00000 0.08110 0.00000 -0.25149 0.00000 70 3S -0.87597 0.00000 0.87502 0.00000 -0.51030 71 3PX -0.03028 0.00000 0.14123 0.00000 -0.58125 72 3PY -0.52199 0.00000 -0.48253 0.00000 -0.69198 73 3PZ 0.00000 0.11086 0.00000 -0.54519 0.00000 74 4XX 0.00437 0.00000 0.01784 0.00000 0.00977 75 4YY 0.00606 0.00000 -0.01186 0.00000 0.01164 76 4ZZ -0.00000 0.00000 -0.00386 0.00000 -0.00551 77 4XY -0.00998 0.00000 -0.00503 0.00000 -0.00361 78 4XZ 0.00000 0.00100 0.00000 -0.00823 0.00000 79 4YZ 0.00000 0.00502 0.00000 -0.01980 0.00000 80 8 C 1S -0.04389 0.00000 -0.06238 0.00000 -0.05946 81 2S 0.06255 0.00000 0.12742 0.00000 0.14715 82 2PX -0.00493 0.00000 -0.04092 0.00000 -0.05276 83 2PY 0.12824 0.00000 0.06909 0.00000 0.04752 84 2PZ 0.00000 -0.06832 0.00000 0.23667 0.00000 85 3S 0.92034 0.00000 0.63491 0.00000 0.21099 86 3PX 0.12100 0.00000 -0.49627 0.00000 -0.36210 87 3PY 0.53191 0.00000 0.58397 0.00000 0.89121 88 3PZ 0.00000 -0.11794 0.00000 0.47804 0.00000 89 4XX -0.00569 0.00000 -0.00961 0.00000 -0.01589 90 4YY 0.00257 0.00000 -0.00423 0.00000 -0.00227 91 4ZZ -0.00192 0.00000 0.00202 0.00000 0.00505 92 4XY 0.00088 0.00000 -0.00752 0.00000 -0.00812 93 4XZ 0.00000 0.00320 0.00000 -0.00645 0.00000 94 4YZ 0.00000 -0.00363 0.00000 0.01208 0.00000 95 9 C 1S -0.03504 0.00000 0.08422 0.00000 0.04879 96 2S 0.04353 0.00000 -0.14913 0.00000 -0.12673 97 2PX -0.11930 0.00000 0.14987 0.00000 0.06306 98 2PY -0.03426 0.00000 -0.02712 0.00000 -0.03036 99 2PZ 0.00000 0.05971 0.00000 -0.24345 0.00000 100 3S 0.76226 0.00000 -1.07298 0.00000 -0.09777 101 3PX -0.38889 0.00000 0.89187 0.00000 0.94685 102 3PY -0.23299 0.00000 -0.18210 0.00000 -0.18654 103 3PZ 0.00000 0.11087 0.00000 -0.45744 0.00000 104 4XX 0.00162 0.00000 0.00116 0.00000 0.00129 105 4YY -0.00284 0.00000 0.01278 0.00000 0.01643 106 4ZZ -0.00233 0.00000 0.00059 0.00000 -0.00546 107 4XY 0.00483 0.00000 0.00050 0.00000 0.01134 108 4XZ 0.00000 -0.00351 0.00000 0.01443 0.00000 109 4YZ 0.00000 -0.00061 0.00000 -0.00270 0.00000 110 10 C 1S 0.06150 0.00000 -0.04279 0.00000 -0.01397 111 2S -0.09926 0.00000 0.10364 0.00000 0.06430 112 2PX 0.03780 0.00000 0.00002 0.00000 -0.11677 113 2PY 0.08703 0.00000 0.01792 0.00000 -0.04632 114 2PZ 0.00000 -0.05423 0.00000 0.25128 0.00000 115 3S -1.03741 0.00000 0.20254 0.00000 -0.47119 116 3PX 0.31726 0.00000 -0.39762 0.00000 -0.79568 117 3PY 0.30460 0.00000 -0.21729 0.00000 -0.56468 118 3PZ 0.00000 -0.10853 0.00000 0.48671 0.00000 119 4XX 0.01065 0.00000 -0.00465 0.00000 -0.00103 120 4YY -0.00314 0.00000 -0.00817 0.00000 -0.00981 121 4ZZ 0.00133 0.00000 0.00319 0.00000 0.00478 122 4XY -0.00343 0.00000 0.00705 0.00000 0.00497 123 4XZ 0.00000 0.00147 0.00000 -0.01172 0.00000 124 4YZ 0.00000 0.00296 0.00000 -0.00986 0.00000 125 11 C 1S -0.01283 0.00000 -0.01042 0.00000 -0.00971 126 2S 0.04498 0.00000 -0.02180 0.00000 -0.01810 127 2PX -0.06143 0.00000 0.05149 0.00000 0.00354 128 2PY 0.03741 0.00000 -0.01839 0.00000 -0.00896 129 2PZ 0.00000 0.04604 0.00000 -0.28890 0.00000 130 3S -0.12364 0.00000 0.70083 0.00000 0.83107 131 3PX -0.26730 0.00000 0.17070 0.00000 -0.41281 132 3PY -0.11798 0.00000 0.30958 0.00000 0.38891 133 3PZ 0.00000 0.10739 0.00000 -0.54864 0.00000 134 4XX -0.01706 0.00000 0.01793 0.00000 -0.00572 135 4YY 0.01250 0.00000 -0.01149 0.00000 0.01413 136 4ZZ 0.00251 0.00000 -0.00449 0.00000 -0.00374 137 4XY -0.00242 0.00000 -0.00617 0.00000 0.00178 138 4XZ 0.00000 0.00073 0.00000 -0.00239 0.00000 139 4YZ 0.00000 -0.00540 0.00000 0.02111 0.00000 140 12 H 1S 0.02053 0.00000 -0.01812 0.00000 0.04682 141 2S 0.13061 0.00000 -0.14960 0.00000 0.21118 142 13 H 1S 0.01581 0.00000 -0.01865 0.00000 -0.03080 143 2S 0.90772 0.00000 -0.47715 0.00000 -0.83633 144 14 H 1S -0.01432 0.00000 0.04183 0.00000 0.02389 145 2S -0.74433 0.00000 1.47397 0.00000 1.01069 146 15 H 1S -0.01677 0.00000 -0.02338 0.00000 -0.03894 147 2S -0.87357 0.00000 -1.02180 0.00000 -1.10999 148 16 H 1S 0.01441 0.00000 -0.02155 0.00000 0.07117 149 2S 0.90055 0.00000 -0.15567 0.00000 1.27740 150 17 H 1S -0.01171 0.00000 0.04537 0.00000 -0.09322 151 2S 0.06898 0.00000 0.63148 0.00000 -0.73938 152 18 H 1S -0.01502 0.00000 0.00882 0.00000 0.00195 153 2S -0.59439 0.00000 0.08108 0.00000 0.21969 154 19 H 1S 0.02747 -0.07724 0.03453 -0.00198 -0.04147 155 2S 0.56787 -1.48049 0.25059 -0.30230 -0.25009 46 47 48 49 50 V V V V V Eigenvalues -- 0.23293 0.25441 0.28344 0.30920 0.31751 1 1 C 1S 0.02171 0.04312 -0.04216 0.01433 0.01132 2 2S -0.01199 -0.03674 -0.01219 -0.02148 -0.00091 3 2PX -0.08581 0.21626 -0.02871 0.03196 0.11282 4 2PY 0.00726 -0.03179 0.02543 -0.02075 0.08212 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.32011 -0.77740 1.14748 -0.16449 -0.39359 7 3PX -0.10973 1.26237 -1.05113 0.29241 0.67421 8 3PY 0.26470 -0.00556 0.35987 -0.04153 0.31011 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00708 0.03233 -0.02562 0.01454 0.01176 11 4YY -0.00623 -0.01605 0.00948 -0.00621 -0.00356 12 4ZZ 0.00685 -0.00698 0.00551 -0.00433 -0.00602 13 4XY 0.01387 -0.01401 -0.00150 -0.00384 0.00167 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00737 -0.09612 0.02614 -0.02645 -0.03891 17 2S 0.06454 -0.28172 -0.26918 0.00987 -0.54167 18 3 H 1S 0.00598 -0.01669 0.04255 -0.01149 -0.02481 19 2S 0.30817 -0.21048 0.14189 -0.04900 -0.00027 20 4 C 1S -0.05125 -0.09288 0.06261 -0.01937 0.01290 21 2S 0.03919 0.14832 -0.06856 0.00502 -0.01786 22 2PX -0.05241 0.19345 -0.18475 0.11143 0.16271 23 2PY -0.22092 0.04045 -0.11836 -0.00124 -0.08791 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 1.30717 1.59206 -1.87062 0.29408 -0.52401 26 3PX -0.56335 0.85926 -0.85308 0.10240 1.03707 27 3PY -0.49552 0.22427 -1.00971 0.05968 -0.56702 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.01196 -0.01289 -0.01097 -0.00141 -0.00506 30 4YY -0.02001 0.00805 0.00874 -0.00120 0.01018 31 4ZZ -0.00003 -0.00157 0.00265 -0.00113 0.00014 32 4XY -0.01016 0.01383 0.00858 0.00316 -0.00400 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S -0.02762 0.09791 -0.01374 0.01011 -0.02406 36 2S 0.04571 -0.15771 0.01123 -0.01704 0.05423 37 2PX -0.12789 0.10324 0.10180 0.00625 -0.06632 38 2PY 0.07891 -0.03494 0.00817 0.06071 -0.09900 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.24019 -1.46447 0.46867 -0.37485 0.59992 41 3PX -0.19226 0.03483 1.44824 0.14965 0.43897 42 3PY 0.54555 -0.27537 -0.34794 -0.17322 -0.80063 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.02519 0.03089 0.00105 0.00499 0.01041 45 4YY 0.01105 -0.01479 -0.00076 -0.00744 -0.02042 46 4ZZ 0.00531 -0.00253 -0.00152 0.00022 0.00462 47 4XY 0.01222 -0.01300 0.02090 0.00658 0.02503 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.01940 -0.09487 -0.09285 0.00550 -0.02868 51 2S -0.03233 0.18377 0.09588 -0.01408 0.02255 52 2PX -0.17439 0.14297 -0.12322 0.07711 -0.01493 53 2PY -0.04113 -0.07228 0.00578 0.14152 -0.21994 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.33609 1.12818 2.47029 -0.12304 1.20139 56 3PX -0.20175 0.30336 0.17878 0.49703 -0.00261 57 3PY -0.43936 -0.15598 0.23666 0.89380 -0.72960 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.02147 -0.02917 -0.00408 -0.00239 0.01560 60 4YY -0.01556 0.00373 -0.00534 0.00251 -0.02068 61 4ZZ -0.00295 0.00792 -0.00100 -0.00018 0.00240 62 4XY -0.00011 0.01037 -0.02367 -0.01551 -0.03553 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S -0.03233 0.02158 0.02343 -0.02505 -0.07531 66 2S 0.01889 -0.04546 -0.03577 0.04901 0.09677 67 2PX -0.03318 0.04421 0.02336 -0.18122 -0.15242 68 2PY 0.09556 0.10883 0.01345 -0.06664 -0.00919 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 1.05333 -0.22868 -0.42935 0.24951 1.93118 71 3PX -0.11869 0.16153 -0.94030 -1.46032 -0.92126 72 3PY 0.12485 0.18092 0.38244 -0.18081 0.10025 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX -0.00987 0.00632 -0.02719 -0.01163 -0.02702 75 4YY 0.01391 -0.00149 0.02678 0.00542 0.01048 76 4ZZ -0.00442 0.00012 0.00003 0.00171 0.00521 77 4XY 0.00886 -0.02039 -0.00800 -0.02091 0.02835 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.02674 0.01419 0.03076 0.06909 0.01786 81 2S -0.03093 0.00646 -0.01963 -0.07138 -0.03969 82 2PX -0.06898 0.11253 -0.05939 0.00282 -0.24323 83 2PY 0.02365 0.01187 0.13337 0.18833 -0.02893 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.74732 -0.49537 -1.29712 -2.19645 -0.30486 86 3PX -0.34235 0.45749 -0.12794 -0.37770 -1.75175 87 3PY 0.16477 0.35417 1.05396 0.85428 -0.47048 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00964 -0.00924 -0.01525 0.02395 0.02500 90 4YY -0.01043 0.00767 0.01224 -0.01770 -0.01987 91 4ZZ 0.00101 0.00357 0.00256 0.00021 -0.00197 92 4XY -0.00224 0.01686 0.01566 0.00650 -0.02335 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.02207 -0.03940 -0.05219 0.01409 0.04151 96 2S -0.06688 0.04470 0.04569 -0.01705 -0.03209 97 2PX -0.01266 0.12062 0.19474 -0.02669 -0.05908 98 2PY 0.05994 -0.00664 -0.02786 0.19102 -0.12267 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.04185 1.18430 1.54303 -0.36058 -1.53598 101 3PX 0.37085 0.61090 1.25283 -0.06352 -0.35322 102 3PY 0.27852 -0.02077 -0.12662 1.74695 -0.54052 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX -0.00591 0.00680 -0.00429 -0.00917 -0.02293 105 4YY 0.01477 -0.00718 0.00172 0.01076 0.02541 106 4ZZ -0.00442 -0.00115 -0.00302 -0.00001 0.00054 107 4XY -0.01132 -0.00650 -0.00675 -0.04514 0.00158 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S -0.04930 -0.00487 0.01193 -0.08169 0.01371 111 2S 0.08307 0.04296 0.00961 0.08789 0.00395 112 2PX -0.11508 0.07101 0.03205 0.05733 -0.05713 113 2PY -0.02015 -0.04768 -0.03012 0.23172 0.11805 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.56601 -0.31685 -0.72701 2.43988 -0.83346 116 3PX -0.42025 0.25554 0.34249 0.44025 -0.34535 117 3PY -0.47009 -0.69737 -0.72294 1.13869 0.61925 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX -0.00616 -0.02245 -0.02661 -0.01036 0.00908 120 4YY -0.00398 0.01641 0.02023 0.00144 -0.01035 121 4ZZ 0.00030 0.00426 0.00285 0.00032 0.00070 122 4XY 0.01703 -0.00450 -0.01410 0.01932 -0.02646 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.06489 0.05855 0.05034 0.01434 0.01869 126 2S -0.10877 -0.08522 -0.10844 -0.04584 -0.02503 127 2PX -0.01990 0.02998 0.01095 0.13678 -0.16919 128 2PY 0.19837 0.00948 -0.17626 -0.06904 -0.16216 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S -1.11104 -0.97462 -0.62068 0.12658 -0.24488 131 3PX -0.47391 -0.25276 -0.16198 1.36971 -1.10456 132 3PY 0.70106 0.17766 -0.48778 -0.16849 -0.71336 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX -0.00927 0.01388 -0.00060 0.00765 -0.00292 135 4YY 0.01848 -0.00403 0.01293 -0.00422 0.01207 136 4ZZ -0.00194 0.00096 -0.00501 -0.00167 -0.00232 137 4XY -0.00580 0.02051 0.02080 -0.03099 0.01693 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.10150 -0.01832 -0.01950 0.05831 0.00037 141 2S 1.56911 0.62681 -0.25735 -0.57601 -0.15416 142 13 H 1S -0.00836 -0.01674 -0.02466 0.08235 -0.09877 143 2S -0.91693 -0.26872 -0.09423 0.59592 0.41041 144 14 H 1S -0.00058 0.03427 0.01611 -0.00533 -0.10044 145 2S 0.29392 0.31205 0.78462 -0.16452 0.03594 146 15 H 1S -0.01828 -0.01011 -0.02280 -0.08524 0.00486 147 2S -0.04935 0.10380 -0.65035 -0.42539 -0.16791 148 16 H 1S 0.01923 -0.05853 0.01391 -0.05540 0.08433 149 2S -0.43487 -0.31925 0.35106 0.79512 -0.00660 150 17 H 1S 0.04285 0.02279 0.04819 0.00834 0.04637 151 2S -0.33137 0.84581 -0.41075 0.08005 0.48350 152 18 H 1S -0.10111 0.02258 0.05166 -0.01510 0.02960 153 2S -1.48187 -0.07989 -0.58694 0.00282 0.18951 154 19 H 1S 0.00598 -0.01669 0.04255 -0.01149 -0.02481 155 2S 0.30817 -0.21048 0.14189 -0.04900 -0.00027 51 52 53 54 55 V V V V V Eigenvalues -- 0.34232 0.37805 0.44690 0.45819 0.51798 1 1 C 1S -0.01677 -0.00484 -0.01160 -0.00632 0.00000 2 2S -0.00714 -0.12002 0.05639 -0.06132 0.00000 3 2PX 0.07515 0.08247 -0.08351 0.30127 0.00000 4 2PY -0.00162 -0.17764 -0.00603 0.16499 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.18944 6 3S 0.40779 1.18936 0.04520 -0.11736 0.00000 7 3PX -0.28784 -0.97103 -0.40258 -0.27225 0.00000 8 3PY 0.11098 0.03393 -0.56914 0.45576 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.36581 10 4XX -0.01035 -0.00444 -0.02984 -0.03593 0.00000 11 4YY 0.00118 -0.00616 0.01177 0.02746 0.00000 12 4ZZ 0.00571 0.00482 0.01315 -0.00984 0.00000 13 4XY -0.01373 -0.02738 -0.01334 0.03762 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00464 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02929 16 2 H 1S -0.02676 -0.04620 0.04074 0.16182 0.00000 17 2S -0.19629 0.22271 0.56218 -0.56175 0.00000 18 3 H 1S 0.03660 0.07974 0.03963 -0.02114 0.11910 19 2S -0.02917 -0.01509 -0.09054 0.16141 0.06679 20 4 C 1S -0.00643 -0.02202 -0.02143 0.03673 0.00000 21 2S 0.09054 0.01821 0.08603 0.08033 0.00000 22 2PX -0.15131 -0.08011 -0.29091 -0.18406 0.00000 23 2PY 0.05289 -0.07770 0.25964 -0.07267 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.36185 25 3S -0.87072 0.03935 1.82286 -2.14009 0.00000 26 3PX -0.02076 -1.88407 -0.80024 1.23009 0.00000 27 3PY -0.16539 -0.29564 1.66634 -2.00502 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.17855 29 4XX -0.01639 -0.02891 0.01349 -0.05469 0.00000 30 4YY 0.00198 0.01705 0.01205 0.04074 0.00000 31 4ZZ 0.00897 0.00116 -0.00483 0.01052 0.00000 32 4XY 0.01364 0.03244 0.01124 -0.02239 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01288 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.02253 35 5 C 1S 0.03143 0.08365 0.05094 -0.02677 0.00000 36 2S -0.00599 -0.09634 0.02075 0.05697 0.00000 37 2PX -0.10022 0.23605 0.03799 0.18611 0.00000 38 2PY -0.06731 0.20650 0.00834 -0.29208 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.48074 40 3S -0.71161 -2.53990 -1.58603 2.15609 0.00000 41 3PX 0.35226 2.38401 -1.41499 1.12019 0.00000 42 3PY -0.93579 0.83897 2.19614 -1.28397 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 -0.45491 44 4XX 0.00596 0.02760 0.00391 0.02851 0.00000 45 4YY 0.00234 -0.01479 0.02410 0.00174 0.00000 46 4ZZ 0.00018 -0.00525 -0.00615 -0.00643 0.00000 47 4XY -0.03454 0.00817 -0.04589 -0.03068 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00212 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02606 50 6 C 1S -0.05460 -0.06451 -0.03405 0.00256 0.00000 51 2S 0.06830 0.05333 0.11344 0.07239 0.00000 52 2PX 0.03339 0.30302 -0.04629 0.19374 0.00000 53 2PY 0.26297 -0.03021 -0.14063 -0.14684 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.32904 55 3S 1.72487 1.67540 0.21433 -0.14815 0.00000 56 3PX 0.34046 2.58401 -1.01171 0.24396 0.00000 57 3PY 1.81587 -0.33872 -1.86894 -0.37445 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08508 59 4XX 0.01886 -0.01637 -0.00418 -0.00677 0.00000 60 4YY -0.02428 0.00385 -0.01328 0.02210 0.00000 61 4ZZ 0.00351 0.00565 0.01285 0.00083 0.00000 62 4XY 0.02059 -0.00262 0.06551 0.02666 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00153 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 65 7 C 1S 0.04696 0.00778 -0.00330 0.01773 0.00000 66 2S -0.03836 -0.04359 -0.07284 -0.00900 0.00000 67 2PX -0.06250 -0.03188 -0.32573 0.06964 0.00000 68 2PY 0.23715 -0.04892 0.17679 -0.01969 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.40738 70 3S -1.50110 0.67929 1.42523 -0.87476 0.00000 71 3PX -0.80539 -0.83244 0.54339 1.45130 0.00000 72 3PY 1.49559 -0.51661 -0.57652 -0.72746 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.35823 74 4XX -0.01304 0.01986 0.03454 0.03024 0.00000 75 4YY 0.01620 -0.01643 -0.01102 -0.03233 0.00000 76 4ZZ -0.00057 -0.00140 -0.01175 -0.00235 0.00000 77 4XY -0.02222 -0.00243 -0.02150 0.00123 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01058 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00991 80 8 C 1S 0.00989 -0.04105 0.02322 -0.03163 0.00000 81 2S 0.00759 0.09574 0.02056 0.03542 0.00000 82 2PX -0.03160 0.00556 0.19813 0.23933 0.00000 83 2PY -0.09208 -0.14820 0.05766 0.03135 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.25016 85 3S -0.83335 0.39015 -0.49100 0.92851 0.00000 86 3PX 0.13078 -0.84967 -0.51750 1.31154 0.00000 87 3PY -0.42087 -0.75758 0.22089 -0.09000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 -0.14099 89 4XX 0.01332 -0.00030 0.03346 0.00159 0.00000 90 4YY -0.01317 -0.01669 -0.02677 -0.00696 0.00000 91 4ZZ -0.00005 0.00831 0.00059 0.00374 0.00000 92 4XY 0.03800 -0.00693 -0.01230 -0.01414 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.01098 94 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00973 95 9 C 1S 0.01835 0.04704 -0.00351 0.02986 0.00000 96 2S 0.00124 -0.05955 0.04853 -0.06470 0.00000 97 2PX 0.04012 -0.12834 0.03993 -0.10712 0.00000 98 2PY 0.19271 -0.03823 -0.22700 0.05094 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.26189 100 3S -0.93530 -1.22672 -0.28661 -0.48392 0.00000 101 3PX 0.08037 -0.82913 0.10314 -0.43619 0.00000 102 3PY 0.68402 -0.55990 0.71617 1.29418 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 -0.19473 104 4XX -0.02029 -0.00148 -0.02155 0.01842 0.00000 105 4YY 0.01954 0.00894 0.01802 -0.00571 0.00000 106 4ZZ 0.00119 -0.00226 0.00448 -0.00728 0.00000 107 4XY 0.01394 0.01112 -0.02625 -0.02521 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00566 109 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00050 110 10 C 1S 0.02993 -0.02237 0.00545 -0.04062 0.00000 111 2S -0.03633 0.06297 -0.00722 0.07355 0.00000 112 2PX -0.21017 0.11395 -0.20712 -0.05936 0.00000 113 2PY 0.04947 0.04932 0.15999 0.13317 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.25122 115 3S -0.67845 -0.12571 -0.09116 0.84635 0.00000 116 3PX -1.83986 -0.00692 -0.02128 -0.42924 0.00000 117 3PY 0.55706 0.33682 0.38464 0.76042 0.00000 118 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13957 119 4XX 0.02789 0.01031 -0.01599 -0.02101 0.00000 120 4YY -0.02503 -0.02337 0.02847 0.00496 0.00000 121 4ZZ -0.00012 0.00576 -0.00366 0.00935 0.00000 122 4XY 0.01105 -0.01171 -0.03220 0.02853 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.01372 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00663 125 11 C 1S -0.07597 0.01470 0.00728 0.01561 0.00000 126 2S 0.06591 -0.07525 0.10935 0.03004 0.00000 127 2PX -0.17594 -0.09184 0.12371 0.20210 0.00000 128 2PY 0.05599 0.04634 -0.00955 0.11790 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.41767 130 3S 2.68794 0.25113 -1.40487 -0.26273 0.00000 131 3PX -0.87700 -0.25227 -1.26756 -0.68558 0.00000 132 3PY 0.49427 0.79402 -1.36300 0.03194 0.00000 133 3PZ 0.00000 0.00000 0.00000 0.00000 -0.37094 134 4XX -0.02735 0.02356 -0.03067 0.00889 0.00000 135 4YY 0.01932 -0.02733 0.01545 0.00744 0.00000 136 4ZZ 0.00282 -0.00237 0.01570 -0.00070 0.00000 137 4XY -0.00907 0.00306 0.02716 -0.01682 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00905 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.01259 140 12 H 1S 0.08150 -0.04078 -0.06190 0.13142 0.00000 141 2S 0.12155 0.79263 -0.45485 0.49663 0.00000 142 13 H 1S 0.01162 -0.08013 -0.05199 0.04758 0.00000 143 2S -0.34343 0.28415 0.21228 0.02761 0.00000 144 14 H 1S -0.09534 -0.02515 -0.07994 0.09815 0.00000 145 2S 0.17508 -0.39980 0.12032 -0.37816 0.00000 146 15 H 1S -0.12326 -0.03300 -0.04718 0.00252 0.00000 147 2S 0.51342 0.27243 -0.09183 0.23020 0.00000 148 16 H 1S -0.06001 0.03907 -0.02648 -0.00047 0.00000 149 2S -0.38872 0.76710 -0.07995 0.04829 0.00000 150 17 H 1S -0.03218 -0.01570 -0.07163 -0.08451 0.00000 151 2S 0.90268 -1.06165 -0.49771 0.14641 0.00000 152 18 H 1S 0.04374 0.07165 0.10026 -0.01942 0.00000 153 2S 0.05152 -1.12777 0.63384 -0.61947 0.00000 154 19 H 1S 0.03660 0.07974 0.03963 -0.02114 -0.11910 155 2S -0.02917 -0.01509 -0.09054 0.16141 -0.06679 56 57 58 59 60 V V V V V Eigenvalues -- 0.52259 0.54297 0.55548 0.56860 0.57693 1 1 C 1S 0.00847 0.00000 0.00192 0.00541 0.00984 2 2S -0.14514 0.00000 0.00740 -0.04581 -0.09221 3 2PX 0.36170 0.00000 -0.07130 0.27847 0.30892 4 2PY -0.25806 0.00000 0.00275 0.20005 0.22122 5 2PZ 0.00000 -0.39387 0.00000 0.00000 0.00000 6 3S 0.31087 0.00000 0.08746 -0.17540 0.09137 7 3PX -0.44665 0.00000 0.06933 -0.25584 -0.47952 8 3PY 0.43986 0.00000 0.05774 -0.29152 -0.50411 9 3PZ 0.00000 0.81123 0.00000 0.00000 0.00000 10 4XX -0.00726 0.00000 0.00185 -0.00429 -0.00258 11 4YY -0.02696 0.00000 0.00305 0.02124 0.03051 12 4ZZ 0.02284 0.00000 -0.00241 -0.01857 -0.03120 13 4XY -0.04840 0.00000 0.00305 0.02210 0.02918 14 4XZ 0.00000 -0.01455 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.05530 0.00000 0.00000 0.00000 16 2 H 1S -0.18356 0.00000 0.00373 0.16400 0.24118 17 2S -0.06902 0.00000 -0.08454 0.00829 0.13786 18 3 H 1S 0.12432 -0.21889 -0.00493 -0.04678 -0.06723 19 2S -0.01768 -0.13958 0.01905 0.01415 0.00442 20 4 C 1S -0.02098 0.00000 0.01316 -0.03548 -0.03432 21 2S -0.04089 0.00000 0.03851 0.11796 -0.02965 22 2PX 0.03714 0.00000 0.00350 -0.07989 0.02530 23 2PY -0.04664 0.00000 -0.07828 0.13979 0.11025 24 2PZ 0.00000 -0.35394 0.00000 0.00000 0.00000 25 3S -0.65049 0.00000 -0.12592 -0.47108 0.30737 26 3PX -0.06693 0.00000 -0.16279 0.45980 -0.27546 27 3PY -0.14883 0.00000 -0.31839 -0.33915 -0.08728 28 3PZ 0.00000 0.03563 0.00000 0.00000 0.00000 29 4XX -0.06516 0.00000 0.01999 -0.04401 -0.05518 30 4YY -0.01078 0.00000 0.01653 -0.02199 -0.01431 31 4ZZ 0.02511 0.00000 -0.01019 0.03079 0.02773 32 4XY 0.04171 0.00000 -0.01048 -0.00522 -0.01869 33 4XZ 0.00000 0.02099 0.00000 0.00000 0.00000 34 4YZ 0.00000 -0.01071 0.00000 0.00000 0.00000 35 5 C 1S -0.00963 0.00000 -0.00725 0.00545 0.02481 36 2S 0.02139 0.00000 0.22346 0.08501 -0.25051 37 2PX -0.44427 0.00000 -0.01042 -0.09715 0.21898 38 2PY 0.10575 0.00000 -0.04817 0.07835 0.04099 39 2PZ 0.00000 -0.39966 0.00000 0.00000 0.00000 40 3S -0.22364 0.00000 -1.44997 0.33295 -0.49994 41 3PX 0.88636 0.00000 1.25000 -0.37877 0.02832 42 3PY -0.51400 0.00000 0.09286 -0.99272 0.18384 43 3PZ 0.00000 0.51311 0.00000 0.00000 0.00000 44 4XX 0.02162 0.00000 -0.00211 0.00851 -0.02528 45 4YY -0.03112 0.00000 0.01302 0.03657 -0.00639 46 4ZZ 0.01501 0.00000 0.00364 -0.01004 -0.00271 47 4XY -0.03598 0.00000 0.01576 -0.04439 -0.01862 48 4XZ 0.00000 -0.00131 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.03164 0.00000 0.00000 0.00000 50 6 C 1S 0.07027 0.00000 0.08809 0.01127 0.00136 51 2S -0.15888 0.00000 0.13136 0.27364 -0.41706 52 2PX 0.18230 0.00000 0.09826 -0.04566 0.16536 53 2PY 0.03126 0.00000 -0.06031 0.27217 -0.04946 54 2PZ 0.00000 0.11828 0.00000 0.00000 0.00000 55 3S -0.94190 0.00000 -2.51312 -0.22375 -0.78928 56 3PX 1.06042 0.00000 3.27642 -0.18301 1.11620 57 3PY 0.74764 0.00000 -0.90052 2.80681 0.19598 58 3PZ 0.00000 -0.22932 0.00000 0.00000 0.00000 59 4XX 0.07178 0.00000 0.01350 0.03340 -0.08071 60 4YY -0.01807 0.00000 0.07871 0.05050 -0.06269 61 4ZZ -0.02794 0.00000 -0.03287 -0.01719 0.03186 62 4XY 0.01430 0.00000 0.00620 0.02420 -0.00055 63 4XZ 0.00000 -0.00548 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00009 0.00000 0.00000 0.00000 65 7 C 1S -0.03142 0.00000 -0.08683 0.00866 -0.05430 66 2S -0.02643 0.00000 0.30999 0.26992 -0.31253 67 2PX 0.03131 0.00000 -0.01271 -0.17521 -0.18583 68 2PY 0.03316 0.00000 -0.33612 0.07728 0.10159 69 2PZ 0.00000 0.14106 0.00000 0.00000 0.00000 70 3S 0.99490 0.00000 2.85212 -0.76161 1.96765 71 3PX -0.91294 0.00000 -1.06248 -1.77826 -0.92107 72 3PY -0.47426 0.00000 -2.20968 1.80090 -0.66759 73 3PZ 0.00000 -0.01269 0.00000 0.00000 0.00000 74 4XX -0.00127 0.00000 0.03376 0.01780 -0.05844 75 4YY -0.00379 0.00000 -0.01485 0.03589 -0.05017 76 4ZZ -0.00200 0.00000 0.01761 -0.00898 0.03372 77 4XY 0.04381 0.00000 -0.04056 -0.01332 -0.01270 78 4XZ 0.00000 -0.00260 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00460 0.00000 0.00000 0.00000 80 8 C 1S 0.02541 0.00000 0.07148 -0.01131 0.05855 81 2S -0.12324 0.00000 0.14306 0.20857 -0.35964 82 2PX -0.02960 0.00000 0.05949 -0.16519 -0.11971 83 2PY 0.15070 0.00000 -0.00542 -0.17057 0.13324 84 2PZ 0.00000 0.37513 0.00000 0.00000 0.00000 85 3S -1.02341 0.00000 -3.19325 0.24394 -1.24966 86 3PX -0.77808 0.00000 -0.39431 -2.16686 -0.90643 87 3PY 0.49694 0.00000 2.39273 -1.23003 0.93320 88 3PZ 0.00000 -0.33320 0.00000 0.00000 0.00000 89 4XX -0.02971 0.00000 0.02552 0.03745 -0.00785 90 4YY 0.01169 0.00000 -0.00142 0.00015 -0.02256 91 4ZZ -0.00366 0.00000 -0.00682 -0.00369 -0.00728 92 4XY -0.04202 0.00000 0.02265 -0.00103 0.00382 93 4XZ 0.00000 -0.00406 0.00000 0.00000 0.00000 94 4YZ 0.00000 -0.01352 0.00000 0.00000 0.00000 95 9 C 1S -0.03323 0.00000 -0.07640 0.01331 -0.05772 96 2S -0.08455 0.00000 0.23108 0.16477 -0.21530 97 2PX -0.07847 0.00000 0.22369 0.01638 0.04612 98 2PY -0.15846 0.00000 0.02916 -0.23488 0.05230 99 2PZ 0.00000 0.39516 0.00000 0.00000 0.00000 100 3S 1.49844 0.00000 2.80733 -0.48480 1.70372 101 3PX 1.00900 0.00000 2.15922 -0.58753 1.09474 102 3PY -0.58339 0.00000 0.32654 -2.47529 -0.62027 103 3PZ 0.00000 -0.28329 0.00000 0.00000 0.00000 104 4XX 0.01899 0.00000 -0.02573 0.01286 -0.04579 105 4YY -0.02755 0.00000 0.04985 0.03014 -0.04503 106 4ZZ -0.00150 0.00000 0.01042 -0.00954 0.03079 107 4XY -0.01349 0.00000 0.00705 0.01466 0.00269 108 4XZ 0.00000 0.02108 0.00000 0.00000 0.00000 109 4YZ 0.00000 -0.00220 0.00000 0.00000 0.00000 110 10 C 1S 0.03985 0.00000 0.07063 -0.01247 0.03848 111 2S -0.17643 0.00000 0.14626 0.20005 -0.31567 112 2PX -0.19792 0.00000 -0.02065 0.22827 0.06355 113 2PY -0.10128 0.00000 0.04971 -0.05322 -0.18064 114 2PZ 0.00000 0.37984 0.00000 0.00000 0.00000 115 3S -1.08238 0.00000 -3.21733 0.25831 -1.29784 116 3PX 0.28491 0.00000 -1.88993 2.24088 -0.62463 117 3PY -1.25512 0.00000 -1.54686 -1.39001 -1.02749 118 3PZ 0.00000 -0.32763 0.00000 0.00000 0.00000 119 4XX -0.02447 0.00000 0.01988 0.00231 -0.03415 120 4YY 0.01636 0.00000 0.00340 0.02589 -0.02985 121 4ZZ -0.01101 0.00000 -0.00629 -0.00065 0.00848 122 4XY 0.03258 0.00000 -0.02316 -0.01137 0.00457 123 4XZ 0.00000 0.00236 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.01409 0.00000 0.00000 0.00000 125 11 C 1S -0.05284 0.00000 -0.08626 0.01237 -0.02693 126 2S -0.01035 0.00000 0.30863 0.18763 -0.36939 127 2PX 0.21757 0.00000 -0.02149 0.26234 -0.07921 128 2PY 0.08043 0.00000 0.30872 0.23487 -0.02036 129 2PZ 0.00000 0.19334 0.00000 0.00000 0.00000 130 3S 1.28012 0.00000 2.93232 -0.56408 1.83825 131 3PX 0.14149 0.00000 -1.57771 2.49646 -0.14463 132 3PY 1.16018 0.00000 2.01814 0.67841 1.05978 133 3PZ 0.00000 -0.07056 0.00000 0.00000 0.00000 134 4XX -0.04894 0.00000 0.04270 0.04125 -0.01473 135 4YY 0.01322 0.00000 -0.02211 0.00299 -0.05424 136 4ZZ 0.01356 0.00000 0.01661 -0.01030 0.01264 137 4XY -0.02573 0.00000 0.02449 -0.00826 0.00535 138 4XZ 0.00000 -0.00576 0.00000 0.00000 0.00000 139 4YZ 0.00000 -0.00188 0.00000 0.00000 0.00000 140 12 H 1S 0.01965 0.00000 -0.20263 0.03847 -0.13884 141 2S 0.27264 0.00000 1.29684 -0.02820 0.40595 142 13 H 1S 0.16808 0.00000 0.00589 -0.01361 -0.04801 143 2S -0.50128 0.00000 -0.80067 0.12700 -0.53835 144 14 H 1S 0.09134 0.00000 -0.19874 0.03229 -0.21605 145 2S 0.30050 0.00000 0.96273 -0.06009 0.46346 146 15 H 1S 0.15513 0.00000 0.00543 -0.01006 0.00999 147 2S -0.45986 0.00000 -0.79141 0.19374 -0.55558 148 16 H 1S 0.10869 0.00000 -0.22193 0.03776 -0.23190 149 2S 0.26313 0.00000 1.24494 -0.10771 0.39986 150 17 H 1S -0.21029 0.00000 0.01301 0.02038 -0.02369 151 2S 0.19976 0.00000 -0.30905 0.76072 -0.06177 152 18 H 1S 0.11856 0.00000 0.03137 -0.17885 -0.23200 153 2S -0.08568 0.00000 -0.33068 -0.04999 -0.19889 154 19 H 1S 0.12432 0.21889 -0.00493 -0.04678 -0.06723 155 2S -0.01768 0.13958 0.01905 0.01415 0.00442 61 62 63 64 65 V V V V V Eigenvalues -- 0.58742 0.58940 0.58972 0.60199 0.60381 1 1 C 1S 0.01332 -0.01037 0.00000 0.00000 -0.00484 2 2S -0.15773 0.10601 0.00000 0.00000 0.04705 3 2PX 0.42124 -0.33020 0.00000 0.00000 -0.15769 4 2PY -0.11581 0.06185 0.00000 0.00000 0.05945 5 2PZ 0.00000 0.00000 -0.39683 -0.33170 0.00000 6 3S 0.12397 -0.02848 0.00000 0.00000 0.01449 7 3PX -0.39232 0.60445 0.00000 0.00000 0.18013 8 3PY 0.22955 0.17759 0.00000 0.00000 -0.00514 9 3PZ 0.00000 0.00000 0.92435 0.77096 0.00000 10 4XX 0.00894 0.01517 0.00000 0.00000 0.00303 11 4YY -0.01465 0.00422 0.00000 0.00000 0.00769 12 4ZZ -0.00201 -0.00978 0.00000 0.00000 -0.00783 13 4XY 0.00605 0.01712 0.00000 0.00000 0.01486 14 4XZ 0.00000 0.00000 -0.01989 -0.01411 0.00000 15 4YZ 0.00000 0.00000 0.04610 0.05238 0.00000 16 2 H 1S -0.00197 -0.02749 0.00000 0.00000 0.03235 17 2S -0.08112 -0.31305 0.00000 0.00000 -0.09848 18 3 H 1S 0.00017 -0.06923 -0.15507 -0.19965 -0.02901 19 2S 0.05985 0.01044 -0.15690 -0.16063 0.01478 20 4 C 1S -0.01652 0.04273 0.00000 0.00000 0.01544 21 2S -0.40015 -0.04892 0.00000 0.00000 0.08116 22 2PX 0.30077 0.05876 0.00000 0.00000 -0.03558 23 2PY -0.12842 -0.12528 0.00000 0.00000 -0.07539 24 2PZ 0.00000 0.00000 0.35116 -0.20577 0.00000 25 3S 0.07071 -0.77446 0.00000 0.00000 -0.36087 26 3PX -0.10801 0.33347 0.00000 0.00000 0.08594 27 3PY -0.16013 -0.79419 0.00000 0.00000 -0.28681 28 3PZ 0.00000 0.00000 -0.70595 0.04687 0.00000 29 4XX -0.08688 0.06262 0.00000 0.00000 0.02969 30 4YY -0.05364 0.00706 0.00000 0.00000 0.02160 31 4ZZ 0.03623 -0.03334 0.00000 0.00000 -0.01500 32 4XY -0.02111 -0.02162 0.00000 0.00000 -0.00884 33 4XZ 0.00000 0.00000 0.01898 0.00514 0.00000 34 4YZ 0.00000 0.00000 0.02233 0.02140 0.00000 35 5 C 1S -0.04661 -0.01683 0.00000 0.00000 0.00991 36 2S -0.46872 0.06653 0.00000 0.00000 0.06907 37 2PX -0.06167 0.15199 0.00000 0.00000 0.18387 38 2PY 0.03224 -0.12730 0.00000 0.00000 -0.03434 39 2PZ 0.00000 0.00000 0.01133 0.25974 0.00000 40 3S 1.44121 0.05864 0.00000 0.00000 -0.23931 41 3PX -0.18260 0.92498 0.00000 0.00000 0.37866 42 3PY -0.14936 -0.97272 0.00000 0.00000 -0.32875 43 3PZ 0.00000 0.00000 0.24200 -0.22321 0.00000 44 4XX -0.08247 -0.01285 0.00000 0.00000 0.02622 45 4YY -0.07819 -0.00505 0.00000 0.00000 0.00076 46 4ZZ 0.03894 0.00681 0.00000 0.00000 -0.00931 47 4XY 0.00559 0.02501 0.00000 0.00000 0.01595 48 4XZ 0.00000 0.00000 0.02262 0.00124 0.00000 49 4YZ 0.00000 0.00000 0.00950 0.00619 0.00000 50 6 C 1S -0.00940 0.00342 0.00000 0.00000 -0.03773 51 2S -0.12079 -0.21203 0.00000 0.00000 0.21939 52 2PX -0.44712 0.12613 0.00000 0.00000 0.07987 53 2PY 0.09570 0.38842 0.00000 0.00000 0.11249 54 2PZ 0.00000 0.00000 0.22093 0.27791 0.00000 55 3S 0.32630 0.61072 0.00000 0.00000 -0.94369 56 3PX -0.67291 1.07167 0.00000 0.00000 0.90301 57 3PY -0.22640 1.17145 0.00000 0.00000 0.31313 58 3PZ 0.00000 0.00000 -0.30430 -0.16345 0.00000 59 4XX -0.02600 -0.02347 0.00000 0.00000 -0.00366 60 4YY -0.02914 0.00204 0.00000 0.00000 -0.06352 61 4ZZ 0.01199 -0.00307 0.00000 0.00000 0.03561 62 4XY -0.00045 0.02599 0.00000 0.00000 -0.00546 63 4XZ 0.00000 0.00000 -0.01830 -0.01357 0.00000 64 4YZ 0.00000 0.00000 -0.01813 0.01868 0.00000 65 7 C 1S 0.04673 0.03795 0.00000 0.00000 0.02291 66 2S 0.05656 -0.17437 0.00000 0.00000 0.09044 67 2PX -0.02895 0.24845 0.00000 0.00000 -0.13332 68 2PY 0.03716 0.04988 0.00000 0.00000 0.28652 69 2PZ 0.00000 0.00000 -0.40867 0.54279 0.00000 70 3S -1.01897 -0.06134 0.00000 0.00000 0.67206 71 3PX 0.97181 -1.15639 0.00000 0.00000 -0.59004 72 3PY 0.21523 0.57499 0.00000 0.00000 -0.67376 73 3PZ 0.00000 0.00000 0.47166 -0.60416 0.00000 74 4XX 0.04758 0.04542 0.00000 0.00000 0.05547 75 4YY 0.02079 -0.01403 0.00000 0.00000 0.05532 76 4ZZ -0.02416 -0.01633 0.00000 0.00000 -0.03831 77 4XY -0.02655 -0.02523 0.00000 0.00000 -0.00118 78 4XZ 0.00000 0.00000 0.03355 -0.01948 0.00000 79 4YZ 0.00000 0.00000 0.00626 -0.03099 0.00000 80 8 C 1S -0.02791 -0.05986 0.00000 0.00000 0.03763 81 2S 0.19781 -0.08247 0.00000 0.00000 0.06337 82 2PX 0.29168 0.20099 0.00000 0.00000 0.35724 83 2PY -0.02114 -0.07754 0.00000 0.00000 0.25548 84 2PZ 0.00000 0.00000 -0.41728 0.06617 0.00000 85 3S 0.54996 -0.06739 0.00000 0.00000 -1.08347 86 3PX 0.57939 -1.02203 0.00000 0.00000 -0.98582 87 3PY -0.28659 -0.37848 0.00000 0.00000 0.20672 88 3PZ 0.00000 0.00000 0.35432 -0.04488 0.00000 89 4XX 0.01682 -0.07850 0.00000 0.00000 0.00128 90 4YY -0.00559 -0.06826 0.00000 0.00000 0.05523 91 4ZZ 0.00873 0.05544 0.00000 0.00000 -0.02434 92 4XY 0.02222 -0.01187 0.00000 0.00000 -0.01081 93 4XZ 0.00000 0.00000 -0.02145 0.03257 0.00000 94 4YZ 0.00000 0.00000 0.03270 0.00346 0.00000 95 9 C 1S -0.00064 0.00791 0.00000 0.00000 -0.07074 96 2S 0.20415 -0.22809 0.00000 0.00000 0.17261 97 2PX 0.11101 -0.12625 0.00000 0.00000 0.12115 98 2PY -0.16459 -0.45754 0.00000 0.00000 -0.19019 99 2PZ 0.00000 0.00000 -0.22621 -0.42029 0.00000 100 3S -0.73083 0.36597 0.00000 0.00000 0.50508 101 3PX -0.41774 0.01663 0.00000 0.00000 0.71844 102 3PY 0.85698 -0.34163 0.00000 0.00000 -0.10938 103 3PZ 0.00000 0.00000 0.20709 0.40962 0.00000 104 4XX -0.01549 -0.02323 0.00000 0.00000 0.01468 105 4YY 0.02316 -0.00437 0.00000 0.00000 -0.08912 106 4ZZ 0.00662 0.00144 0.00000 0.00000 0.03878 107 4XY 0.00203 0.01030 0.00000 0.00000 -0.00772 108 4XZ 0.00000 0.00000 -0.02005 -0.03034 0.00000 109 4YZ 0.00000 0.00000 -0.01298 0.02036 0.00000 110 10 C 1S 0.01631 0.02995 0.00000 0.00000 0.07261 111 2S 0.13330 -0.24464 0.00000 0.00000 0.04864 112 2PX -0.08636 -0.27959 0.00000 0.00000 0.15211 113 2PY 0.08113 0.06309 0.00000 0.00000 -0.34509 114 2PZ 0.00000 0.00000 0.10854 -0.48651 0.00000 115 3S 0.54343 0.00485 0.00000 0.00000 -1.01953 116 3PX -0.12232 0.73329 0.00000 0.00000 -0.56673 117 3PY 0.54740 -0.90396 0.00000 0.00000 -0.35750 118 3PZ 0.00000 0.00000 -0.06267 0.50382 0.00000 119 4XX 0.05213 0.00360 0.00000 0.00000 0.04931 120 4YY 0.03215 -0.00259 0.00000 0.00000 0.08017 121 4ZZ -0.02303 -0.01093 0.00000 0.00000 -0.05415 122 4XY -0.04468 -0.02044 0.00000 0.00000 0.01337 123 4XZ 0.00000 0.00000 0.03224 -0.01053 0.00000 124 4YZ 0.00000 0.00000 -0.00105 -0.03582 0.00000 125 11 C 1S 0.00087 -0.06344 0.00000 0.00000 -0.00512 126 2S 0.04291 -0.16488 0.00000 0.00000 0.11235 127 2PX -0.30072 0.04661 0.00000 0.00000 -0.33898 128 2PY 0.02632 0.19465 0.00000 0.00000 -0.14601 129 2PZ 0.00000 0.00000 0.54894 -0.02964 0.00000 130 3S -0.35887 1.01959 0.00000 0.00000 1.00690 131 3PX 0.09829 0.66752 0.00000 0.00000 0.28218 132 3PY -0.70196 0.79564 0.00000 0.00000 1.14229 133 3PZ 0.00000 0.00000 -0.57153 -0.03008 0.00000 134 4XX -0.01060 -0.08703 0.00000 0.00000 0.01604 135 4YY 0.00490 -0.05685 0.00000 0.00000 0.04823 136 4ZZ 0.00050 0.05027 0.00000 0.00000 -0.02093 137 4XY 0.02996 -0.00508 0.00000 0.00000 -0.00571 138 4XZ 0.00000 0.00000 -0.01513 0.02273 0.00000 139 4YZ 0.00000 0.00000 0.03442 0.00003 0.00000 140 12 H 1S -0.09767 -0.25667 0.00000 0.00000 0.20015 141 2S -0.30419 0.27866 0.00000 0.00000 0.38957 142 13 H 1S 0.00154 0.00739 0.00000 0.00000 0.37546 143 2S 0.22784 -0.16907 0.00000 0.00000 -0.39349 144 14 H 1S -0.07958 -0.05939 0.00000 0.00000 -0.06440 145 2S -0.05812 -0.03081 0.00000 0.00000 0.28189 146 15 H 1S -0.12131 -0.27435 0.00000 0.00000 0.24080 147 2S 0.31916 0.08140 0.00000 0.00000 -0.31721 148 16 H 1S 0.03604 0.01356 0.00000 0.00000 0.25890 149 2S -0.26740 0.16708 0.00000 0.00000 0.33446 150 17 H 1S -0.21571 0.06368 0.00000 0.00000 0.07884 151 2S -0.09119 0.29468 0.00000 0.00000 0.05668 152 18 H 1S -0.21853 0.01055 0.00000 0.00000 0.00555 153 2S -0.03190 -0.29778 0.00000 0.00000 -0.19152 154 19 H 1S 0.00017 -0.06923 0.15507 0.19965 -0.02901 155 2S 0.05985 0.01044 0.15690 0.16063 0.01478 66 67 68 69 70 V V V V V Eigenvalues -- 0.62069 0.62624 0.63098 0.64789 0.66549 1 1 C 1S 0.00000 0.00627 0.00000 -0.01320 0.00000 2 2S -0.00281 -0.04010 0.00000 0.08094 0.00000 3 2PX 0.01566 0.12866 0.00000 -0.23520 0.00000 4 2PY -0.09351 0.05174 0.00000 -0.35659 0.00000 5 2PZ 0.00000 0.00000 0.22755 0.00000 0.19885 6 3S -0.07129 0.06295 0.00000 -0.38757 0.00000 7 3PX 0.05042 -0.30160 0.00000 0.59324 0.00000 8 3PY 0.23656 -0.28740 0.00000 1.27301 0.00000 9 3PZ 0.00000 0.00000 -0.58265 0.00000 -0.52759 10 4XX -0.00220 0.00028 0.00000 -0.02019 0.00000 11 4YY -0.01343 0.00411 0.00000 -0.03377 0.00000 12 4ZZ 0.01405 -0.00427 0.00000 0.04847 0.00000 13 4XY -0.00843 -0.00755 0.00000 0.01569 0.00000 14 4XZ 0.00000 0.00000 0.00707 0.00000 0.01322 15 4YZ 0.00000 0.00000 -0.01780 0.00000 -0.03932 16 2 H 1S -0.07816 0.05060 0.00000 -0.20160 0.00000 17 2S -0.06955 0.22182 0.00000 -0.64243 0.00000 18 3 H 1S 0.03208 0.01769 0.01911 0.05484 0.14419 19 2S 0.02073 -0.02829 0.11458 0.18695 0.10624 20 4 C 1S 0.00447 -0.02695 0.00000 0.05914 0.00000 21 2S -0.00504 0.11587 0.00000 -0.11059 0.00000 22 2PX -0.00404 -0.03168 0.00000 -0.07738 0.00000 23 2PY -0.03235 0.07963 0.00000 -0.15414 0.00000 24 2PZ 0.00000 0.00000 -0.60690 0.00000 0.04204 25 3S -0.13549 0.32537 0.00000 -1.00273 0.00000 26 3PX 0.18909 -0.29031 0.00000 1.14192 0.00000 27 3PY -0.02665 0.48065 0.00000 -1.25197 0.00000 28 3PZ 0.00000 0.00000 0.96772 0.00000 0.00230 29 4XX -0.00358 -0.01679 0.00000 0.01670 0.00000 30 4YY 0.00017 -0.00323 0.00000 0.04587 0.00000 31 4ZZ 0.00097 0.01778 0.00000 -0.03325 0.00000 32 4XY 0.00002 0.01142 0.00000 -0.03151 0.00000 33 4XZ 0.00000 0.00000 -0.01307 0.00000 0.00103 34 4YZ 0.00000 0.00000 -0.01670 0.00000 -0.02422 35 5 C 1S -0.02216 0.01819 0.00000 -0.05717 0.00000 36 2S 0.11688 0.06524 0.00000 -0.16591 0.00000 37 2PX -0.15948 -0.11436 0.00000 0.27489 0.00000 38 2PY -0.01833 0.07742 0.00000 -0.28132 0.00000 39 2PZ 0.00000 0.00000 0.15782 0.00000 -0.44427 40 3S 0.23963 -0.48634 0.00000 2.00149 0.00000 41 3PX -0.03913 -0.34747 0.00000 0.09824 0.00000 42 3PY -0.11700 0.38871 0.00000 -1.02340 0.00000 43 3PZ 0.00000 0.00000 -0.46790 0.00000 0.47467 44 4XX -0.01107 0.01567 0.00000 -0.04470 0.00000 45 4YY 0.00243 0.02648 0.00000 -0.06664 0.00000 46 4ZZ 0.01075 -0.01418 0.00000 0.03789 0.00000 47 4XY -0.00678 0.00454 0.00000 -0.02644 0.00000 48 4XZ 0.00000 0.00000 -0.02570 0.00000 0.00708 49 4YZ 0.00000 0.00000 0.00490 0.00000 0.00973 50 6 C 1S 0.01698 0.01042 0.00000 -0.00901 0.00000 51 2S 0.24588 0.10530 0.00000 -0.24401 0.00000 52 2PX -0.22930 -0.01174 0.00000 -0.12967 0.00000 53 2PY 0.01953 -0.36001 0.00000 -0.07681 0.00000 54 2PZ 0.00000 0.00000 -0.02679 0.00000 -0.19463 55 3S 0.04834 -0.04732 0.00000 -0.32488 0.00000 56 3PX -0.18171 -0.31797 0.00000 0.26103 0.00000 57 3PY 0.11420 0.09349 0.00000 1.69637 0.00000 58 3PZ 0.00000 0.00000 0.27795 0.00000 0.28248 59 4XX 0.05096 0.02238 0.00000 -0.07178 0.00000 60 4YY 0.04957 0.03211 0.00000 -0.04484 0.00000 61 4ZZ -0.02435 -0.01434 0.00000 0.03133 0.00000 62 4XY 0.00494 -0.02768 0.00000 0.02434 0.00000 63 4XZ 0.00000 0.00000 -0.00199 0.00000 -0.02011 64 4YZ 0.00000 0.00000 -0.00721 0.00000 -0.00638 65 7 C 1S 0.03182 -0.02281 0.00000 -0.02869 0.00000 66 2S 0.08147 -0.31992 0.00000 -0.25189 0.00000 67 2PX 0.11118 0.33073 0.00000 -0.29781 0.00000 68 2PY -0.08705 -0.20621 0.00000 0.19093 0.00000 69 2PZ 0.00000 0.00000 0.28339 0.00000 0.06844 70 3S -0.40605 0.18712 0.00000 0.22933 0.00000 71 3PX 0.10773 -0.10391 0.00000 -0.57367 0.00000 72 3PY 0.41226 0.25708 0.00000 0.47645 0.00000 73 3PZ 0.00000 0.00000 -0.55654 0.00000 0.02953 74 4XX 0.04694 -0.04907 0.00000 -0.05883 0.00000 75 4YY 0.02400 -0.07522 0.00000 -0.06204 0.00000 76 4ZZ -0.02374 0.03117 0.00000 0.03698 0.00000 77 4XY -0.01645 0.01086 0.00000 -0.03155 0.00000 78 4XZ 0.00000 0.00000 0.00897 0.00000 -0.01080 79 4YZ 0.00000 0.00000 -0.00260 0.00000 0.00143 80 8 C 1S -0.01518 -0.05405 0.00000 0.01159 0.00000 81 2S -0.25931 -0.38402 0.00000 -0.08176 0.00000 82 2PX 0.39344 -0.12768 0.00000 -0.22562 0.00000 83 2PY 0.20330 -0.06008 0.00000 -0.07261 0.00000 84 2PZ 0.00000 0.00000 -0.53836 0.00000 0.45948 85 3S 0.83590 0.38683 0.00000 0.18694 0.00000 86 3PX -0.40650 0.43169 0.00000 -0.89603 0.00000 87 3PY -0.51518 0.10728 0.00000 -0.29423 0.00000 88 3PZ 0.00000 0.00000 0.72112 0.00000 -0.81352 89 4XX -0.03378 -0.10434 0.00000 0.03646 0.00000 90 4YY -0.03182 -0.09765 0.00000 -0.03050 0.00000 91 4ZZ 0.01596 0.06024 0.00000 -0.00388 0.00000 92 4XY 0.04162 -0.01533 0.00000 0.00999 0.00000 93 4XZ 0.00000 0.00000 0.00613 0.00000 0.01555 94 4YZ 0.00000 0.00000 0.02984 0.00000 0.00730 95 9 C 1S -0.04982 -0.00135 0.00000 -0.00140 0.00000 96 2S -0.44630 -0.09148 0.00000 0.09489 0.00000 97 2PX 0.05825 -0.07751 0.00000 0.04645 0.00000 98 2PY 0.10579 -0.49574 0.00000 -0.11083 0.00000 99 2PZ 0.00000 0.00000 -0.25334 0.00000 -0.64058 100 3S -0.00050 -0.03464 0.00000 0.07362 0.00000 101 3PX -0.47372 0.01356 0.00000 -0.12981 0.00000 102 3PY -0.20708 0.89799 0.00000 -1.18221 0.00000 103 3PZ 0.00000 0.00000 0.31093 0.00000 1.02973 104 4XX -0.12142 -0.00985 0.00000 0.00791 0.00000 105 4YY -0.11456 -0.01788 0.00000 0.01196 0.00000 106 4ZZ 0.07081 0.00597 0.00000 -0.00089 0.00000 107 4XY -0.00513 0.03468 0.00000 0.00845 0.00000 108 4XZ 0.00000 0.00000 -0.01812 0.00000 -0.02184 109 4YZ 0.00000 0.00000 -0.03000 0.00000 0.01361 110 10 C 1S -0.04139 0.03897 0.00000 0.00207 0.00000 111 2S -0.30522 0.26790 0.00000 0.19491 0.00000 112 2PX 0.40880 0.14554 0.00000 0.25339 0.00000 113 2PY -0.28192 -0.12686 0.00000 -0.06681 0.00000 114 2PZ 0.00000 0.00000 0.52810 0.00000 0.02258 115 3S 0.83706 0.01986 0.00000 -0.26471 0.00000 116 3PX -0.11836 -0.30302 0.00000 0.73515 0.00000 117 3PY 0.47029 0.41270 0.00000 -0.82137 0.00000 118 3PZ 0.00000 0.00000 -0.70226 0.00000 -0.10660 119 4XX -0.09024 0.07112 0.00000 0.00189 0.00000 120 4YY -0.04534 0.08410 0.00000 0.03691 0.00000 121 4ZZ 0.04090 -0.04784 0.00000 -0.00349 0.00000 122 4XY -0.02629 -0.01652 0.00000 0.00623 0.00000 123 4XZ 0.00000 0.00000 0.02058 0.00000 0.01594 124 4YZ 0.00000 0.00000 0.01140 0.00000 -0.02521 125 11 C 1S 0.04094 0.03011 0.00000 0.02232 0.00000 126 2S 0.02274 0.37872 0.00000 0.09348 0.00000 127 2PX 0.30954 -0.22609 0.00000 0.12437 0.00000 128 2PY 0.04898 -0.03829 0.00000 0.04209 0.00000 129 2PZ 0.00000 0.00000 0.12950 0.00000 0.47316 130 3S -0.43120 -0.56958 0.00000 0.11135 0.00000 131 3PX 0.00980 0.11633 0.00000 1.13299 0.00000 132 3PY -0.38184 -0.20694 0.00000 0.73265 0.00000 133 3PZ 0.00000 0.00000 -0.07450 0.00000 -0.64038 134 4XX 0.06427 0.06257 0.00000 0.04914 0.00000 135 4YY 0.01170 0.07679 0.00000 0.02952 0.00000 136 4ZZ -0.02673 -0.03699 0.00000 -0.01845 0.00000 137 4XY 0.00591 0.00901 0.00000 -0.00054 0.00000 138 4XZ 0.00000 0.00000 -0.01914 0.00000 -0.00490 139 4YZ 0.00000 0.00000 0.01415 0.00000 0.01277 140 12 H 1S 0.06857 0.21335 0.00000 0.13220 0.00000 141 2S -0.13458 -0.08062 0.00000 0.20143 0.00000 142 13 H 1S -0.29234 0.23781 0.00000 0.05597 0.00000 143 2S 0.14550 0.07450 0.00000 -0.09464 0.00000 144 14 H 1S -0.41935 -0.04174 0.00000 -0.01622 0.00000 145 2S -0.15441 -0.03629 0.00000 0.02449 0.00000 146 15 H 1S -0.18172 -0.32783 0.00000 -0.05454 0.00000 147 2S 0.13462 0.00105 0.00000 0.00458 0.00000 148 16 H 1S 0.05992 -0.17841 0.00000 -0.30702 0.00000 149 2S -0.13518 -0.13118 0.00000 0.07318 0.00000 150 17 H 1S -0.06110 0.07205 0.00000 -0.32687 0.00000 151 2S 0.09000 -0.09102 0.00000 0.35528 0.00000 152 18 H 1S 0.04506 -0.02623 0.00000 0.16983 0.00000 153 2S 0.08673 0.15941 0.00000 -0.33408 0.00000 154 19 H 1S 0.03208 0.01769 -0.01911 0.05484 -0.14419 155 2S 0.02073 -0.02829 -0.11458 0.18695 -0.10624 71 72 73 74 75 V V V V V Eigenvalues -- 0.70238 0.72227 0.73391 0.77127 0.78399 1 1 C 1S 0.00000 0.00964 0.00000 -0.05207 0.00000 2 2S 0.00000 0.00301 0.00000 0.07471 0.00000 3 2PX 0.00000 0.19566 0.00000 -0.25933 0.00000 4 2PY 0.00000 -0.68052 0.00000 -0.16337 0.00000 5 2PZ 0.26370 0.00000 0.08475 0.00000 -0.06929 6 3S 0.00000 -0.39706 0.00000 -0.79010 0.00000 7 3PX 0.00000 -0.23197 0.00000 1.44095 0.00000 8 3PY 0.00000 2.12185 0.00000 0.33992 0.00000 9 3PZ -0.69932 0.00000 -0.33898 0.00000 0.30421 10 4XX 0.00000 0.00783 0.00000 -0.08357 0.00000 11 4YY 0.00000 -0.07267 0.00000 0.00810 0.00000 12 4ZZ 0.00000 0.06968 0.00000 0.02030 0.00000 13 4XY 0.00000 0.07257 0.00000 0.02061 0.00000 14 4XZ -0.00919 0.00000 0.03087 0.00000 -0.01894 15 4YZ -0.01970 0.00000 -0.04869 0.00000 0.03490 16 2 H 1S 0.00000 -0.03371 0.00000 -0.19262 0.00000 17 2S 0.00000 -0.81514 0.00000 -0.47551 0.00000 18 3 H 1S -0.01856 0.06730 0.21451 -0.28889 -0.12778 19 2S 0.22161 0.59078 -0.01828 -0.12780 -0.00307 20 4 C 1S 0.00000 -0.00749 0.00000 -0.03864 0.00000 21 2S 0.00000 0.06933 0.00000 -0.65950 0.00000 22 2PX 0.00000 0.11122 0.00000 -0.74521 0.00000 23 2PY 0.00000 0.51309 0.00000 0.05510 0.00000 24 2PZ -0.57472 0.00000 0.09960 0.00000 0.13355 25 3S 0.00000 -0.05281 0.00000 1.30129 0.00000 26 3PX 0.00000 0.32660 0.00000 1.92463 0.00000 27 3PY 0.00000 -1.94143 0.00000 -0.37103 0.00000 28 3PZ 1.03697 0.00000 -0.26314 0.00000 -0.14115 29 4XX 0.00000 -0.03739 0.00000 -0.01929 0.00000 30 4YY 0.00000 -0.03111 0.00000 -0.17960 0.00000 31 4ZZ 0.00000 0.01931 0.00000 0.04995 0.00000 32 4XY 0.00000 -0.05422 0.00000 -0.00101 0.00000 33 4XZ -0.00049 0.00000 -0.00271 0.00000 0.00459 34 4YZ -0.02265 0.00000 -0.01090 0.00000 -0.00823 35 5 C 1S 0.00000 0.02830 0.00000 0.01948 0.00000 36 2S 0.00000 0.18155 0.00000 -0.47642 0.00000 37 2PX 0.00000 0.18282 0.00000 -0.07788 0.00000 38 2PY 0.00000 -0.06809 0.00000 0.33690 0.00000 39 2PZ 0.24610 0.00000 -0.63070 0.00000 0.06293 40 3S 0.00000 1.90763 0.00000 1.05761 0.00000 41 3PX 0.00000 -0.99883 0.00000 -0.05354 0.00000 42 3PY 0.00000 -0.18536 0.00000 -0.90985 0.00000 43 3PZ -0.57668 0.00000 1.04804 0.00000 -0.51022 44 4XX 0.00000 0.09060 0.00000 -0.04984 0.00000 45 4YY 0.00000 0.08461 0.00000 0.03651 0.00000 46 4ZZ 0.00000 -0.06286 0.00000 -0.02227 0.00000 47 4XY 0.00000 -0.01547 0.00000 -0.02344 0.00000 48 4XZ -0.02941 0.00000 0.01588 0.00000 -0.00322 49 4YZ 0.02546 0.00000 0.00693 0.00000 -0.01425 50 6 C 1S 0.00000 0.00416 0.00000 -0.00475 0.00000 51 2S 0.00000 0.20120 0.00000 0.04966 0.00000 52 2PX 0.00000 0.18775 0.00000 0.10662 0.00000 53 2PY 0.00000 0.05163 0.00000 -0.06828 0.00000 54 2PZ 0.10717 0.00000 0.37868 0.00000 -0.84971 55 3S 0.00000 -0.83032 0.00000 -0.31063 0.00000 56 3PX 0.00000 -1.69264 0.00000 0.07682 0.00000 57 3PY 0.00000 -0.01636 0.00000 0.08115 0.00000 58 3PZ 0.06217 0.00000 -0.59885 0.00000 1.94053 59 4XX 0.00000 -0.00967 0.00000 -0.02450 0.00000 60 4YY 0.00000 0.02687 0.00000 0.01833 0.00000 61 4ZZ 0.00000 0.00385 0.00000 0.00453 0.00000 62 4XY 0.00000 -0.01516 0.00000 0.02283 0.00000 63 4XZ 0.00084 0.00000 -0.02675 0.00000 -0.01762 64 4YZ -0.02772 0.00000 0.01040 0.00000 0.00115 65 7 C 1S 0.00000 0.00891 0.00000 -0.00669 0.00000 66 2S 0.00000 0.08109 0.00000 0.01279 0.00000 67 2PX 0.00000 -0.04312 0.00000 0.04869 0.00000 68 2PY 0.00000 -0.09412 0.00000 -0.05255 0.00000 69 2PZ -0.41038 0.00000 0.34481 0.00000 0.36242 70 3S 0.00000 -0.65518 0.00000 0.19250 0.00000 71 3PX 0.00000 0.68465 0.00000 -0.16019 0.00000 72 3PY 0.00000 0.49965 0.00000 -0.17358 0.00000 73 3PZ 0.56918 0.00000 -0.54142 0.00000 -1.18781 74 4XX 0.00000 0.00102 0.00000 0.00945 0.00000 75 4YY 0.00000 0.01586 0.00000 -0.00853 0.00000 76 4ZZ 0.00000 -0.00854 0.00000 0.00245 0.00000 77 4XY 0.00000 0.00508 0.00000 0.00772 0.00000 78 4XZ 0.00189 0.00000 0.02440 0.00000 -0.01460 79 4YZ 0.01625 0.00000 -0.00673 0.00000 -0.01437 80 8 C 1S 0.00000 -0.00020 0.00000 0.00486 0.00000 81 2S 0.00000 -0.04548 0.00000 -0.02168 0.00000 82 2PX 0.00000 -0.00724 0.00000 0.03953 0.00000 83 2PY 0.00000 0.00456 0.00000 -0.03311 0.00000 84 2PZ 0.10899 0.00000 -0.45337 0.00000 -0.20997 85 3S 0.00000 0.55340 0.00000 -0.35502 0.00000 86 3PX 0.00000 0.36519 0.00000 -0.08180 0.00000 87 3PY 0.00000 -0.11238 0.00000 0.35007 0.00000 88 3PZ -0.15459 0.00000 0.93412 0.00000 0.77516 89 4XX 0.00000 0.00532 0.00000 -0.01199 0.00000 90 4YY 0.00000 -0.00119 0.00000 0.00417 0.00000 91 4ZZ 0.00000 -0.00447 0.00000 -0.00005 0.00000 92 4XY 0.00000 -0.00735 0.00000 -0.01655 0.00000 93 4XZ -0.00800 0.00000 -0.00519 0.00000 -0.00075 94 4YZ -0.00927 0.00000 0.02195 0.00000 -0.01555 95 9 C 1S 0.00000 -0.00400 0.00000 -0.00232 0.00000 96 2S 0.00000 -0.02529 0.00000 -0.03375 0.00000 97 2PX 0.00000 0.01389 0.00000 -0.04518 0.00000 98 2PY 0.00000 -0.02435 0.00000 0.00917 0.00000 99 2PZ 0.25558 0.00000 0.28871 0.00000 0.26148 100 3S 0.00000 -0.05132 0.00000 0.30644 0.00000 101 3PX 0.00000 -0.14484 0.00000 0.39341 0.00000 102 3PY 0.00000 0.16206 0.00000 0.13853 0.00000 103 3PZ -0.52954 0.00000 -0.76306 0.00000 -0.76192 104 4XX 0.00000 -0.01851 0.00000 0.01268 0.00000 105 4YY 0.00000 0.00229 0.00000 -0.00546 0.00000 106 4ZZ 0.00000 0.00560 0.00000 -0.00319 0.00000 107 4XY 0.00000 0.00537 0.00000 -0.00543 0.00000 108 4XZ 0.00419 0.00000 -0.01792 0.00000 0.01342 109 4YZ 0.00868 0.00000 0.00159 0.00000 -0.00182 110 10 C 1S 0.00000 0.00810 0.00000 0.00432 0.00000 111 2S 0.00000 -0.10036 0.00000 0.03654 0.00000 112 2PX 0.00000 -0.07154 0.00000 0.05867 0.00000 113 2PY 0.00000 0.00648 0.00000 0.03914 0.00000 114 2PZ -0.49750 0.00000 -0.34395 0.00000 -0.20889 115 3S 0.00000 0.71217 0.00000 -0.49337 0.00000 116 3PX 0.00000 0.26484 0.00000 -0.52292 0.00000 117 3PY 0.00000 0.08540 0.00000 -0.16134 0.00000 118 3PZ 0.98351 0.00000 0.70529 0.00000 0.77270 119 4XX 0.00000 0.02286 0.00000 -0.00728 0.00000 120 4YY 0.00000 -0.01080 0.00000 0.00194 0.00000 121 4ZZ 0.00000 -0.01007 0.00000 0.00142 0.00000 122 4XY 0.00000 -0.00693 0.00000 0.01035 0.00000 123 4XZ 0.00052 0.00000 -0.00994 0.00000 0.00280 124 4YZ -0.00571 0.00000 -0.01832 0.00000 0.01560 125 11 C 1S 0.00000 -0.00630 0.00000 -0.00161 0.00000 126 2S 0.00000 -0.07575 0.00000 0.06968 0.00000 127 2PX 0.00000 -0.17736 0.00000 0.07025 0.00000 128 2PY 0.00000 0.04769 0.00000 -0.02863 0.00000 129 2PZ 0.49248 0.00000 0.14227 0.00000 0.35628 130 3S 0.00000 -0.53568 0.00000 0.39070 0.00000 131 3PX 0.00000 0.61213 0.00000 -0.45856 0.00000 132 3PY 0.00000 -0.55774 0.00000 0.23874 0.00000 133 3PZ -0.89474 0.00000 -0.20508 0.00000 -1.18256 134 4XX 0.00000 -0.02131 0.00000 0.02594 0.00000 135 4YY 0.00000 -0.03075 0.00000 -0.00333 0.00000 136 4ZZ 0.00000 0.01096 0.00000 -0.00315 0.00000 137 4XY 0.00000 0.00145 0.00000 0.00358 0.00000 138 4XZ 0.00850 0.00000 0.02095 0.00000 -0.00961 139 4YZ 0.02093 0.00000 -0.00942 0.00000 0.01806 140 12 H 1S 0.00000 -0.08068 0.00000 -0.00004 0.00000 141 2S 0.00000 -0.26311 0.00000 0.21517 0.00000 142 13 H 1S 0.00000 -0.00726 0.00000 0.03732 0.00000 143 2S 0.00000 0.01829 0.00000 -0.20807 0.00000 144 14 H 1S 0.00000 -0.05805 0.00000 0.01170 0.00000 145 2S 0.00000 -0.00100 0.00000 0.11839 0.00000 146 15 H 1S 0.00000 -0.01998 0.00000 0.05508 0.00000 147 2S 0.00000 0.03651 0.00000 -0.21561 0.00000 148 16 H 1S 0.00000 0.06548 0.00000 0.03044 0.00000 149 2S 0.00000 -0.41212 0.00000 0.12282 0.00000 150 17 H 1S 0.00000 0.33322 0.00000 0.05377 0.00000 151 2S 0.00000 0.01237 0.00000 0.18262 0.00000 152 18 H 1S 0.00000 -0.19254 0.00000 -0.46568 0.00000 153 2S 0.00000 -0.64418 0.00000 0.39459 0.00000 154 19 H 1S 0.01856 0.06730 -0.21451 -0.28889 0.12778 155 2S -0.22161 0.59078 0.01828 -0.12780 0.00307 76 77 78 79 80 V V V V V Eigenvalues -- 0.83599 0.83815 0.84393 0.85445 0.87135 1 1 C 1S 0.00326 0.01810 -0.00853 0.00606 0.00070 2 2S -0.07328 0.07271 -0.02681 -0.10849 -0.24486 3 2PX 0.02406 0.11019 -0.06075 0.01944 -0.11561 4 2PY -0.02130 -0.10208 0.11745 -0.14610 -0.26402 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.13585 -0.38673 0.19928 0.41950 1.40326 7 3PX -0.06901 -0.21988 0.05729 -0.15439 -0.21399 8 3PY -0.14557 0.19401 -0.23264 0.05941 0.16624 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00474 0.01456 -0.00586 0.00421 0.01385 11 4YY 0.00707 -0.00743 -0.00100 0.02436 0.07683 12 4ZZ -0.01453 0.02173 -0.00469 -0.04130 -0.11843 13 4XY 0.00451 0.01963 -0.02160 0.02065 0.01605 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04705 0.07322 -0.06546 0.17229 0.42060 17 2S 0.02806 -0.02545 0.17029 -0.23541 -0.65035 18 3 H 1S -0.00621 0.07456 -0.00149 -0.06301 -0.20262 19 2S -0.02202 0.16346 -0.13668 0.08704 0.11149 20 4 C 1S -0.00498 -0.00930 0.00988 -0.00265 0.00329 21 2S 0.14805 0.28520 -0.24232 0.13878 -0.28854 22 2PX -0.07017 0.01635 0.07570 -0.00112 0.25655 23 2PY -0.22044 -0.12429 0.11705 -0.15370 0.23136 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.18920 -0.32277 0.43718 0.36075 0.80120 26 3PX -0.11292 0.13598 -0.20775 -0.60543 -1.87048 27 3PY 0.66338 0.39450 -0.10384 0.48104 -0.45157 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.02074 0.01218 -0.01856 0.03609 0.02424 30 4YY 0.00107 0.00250 0.01121 -0.00557 -0.03464 31 4ZZ 0.01022 0.03108 -0.02597 0.00771 -0.02003 32 4XY -0.03298 -0.03709 0.03270 -0.05394 -0.01179 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S 0.01018 -0.00851 -0.00255 0.01459 0.02923 36 2S -0.25455 0.15206 -0.26799 -0.18527 -0.29603 37 2PX -0.12178 0.11050 0.02328 -0.22106 -0.44885 38 2PY -0.34333 0.08028 -0.09067 -0.43569 -0.43587 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.54844 -1.33302 1.26090 -0.46633 -1.16478 41 3PX -0.11824 -0.17673 -0.44366 0.70562 2.35737 42 3PY 1.15073 -0.23985 0.34810 1.66491 1.91756 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.02102 -0.03786 0.02030 -0.03847 -0.02780 45 4YY 0.00184 0.01705 -0.04250 0.00854 0.00054 46 4ZZ -0.02707 0.02531 -0.01256 -0.02215 -0.03883 47 4XY 0.02677 0.00404 -0.00462 0.03152 0.06031 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S -0.00331 -0.00586 -0.00283 -0.00519 -0.00517 51 2S -0.08233 0.08601 0.01200 -0.03743 0.06163 52 2PX 0.11901 -0.26000 0.17650 -0.03125 -0.10228 53 2PY 0.21970 0.00906 0.00827 0.16805 0.08334 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.59810 -2.36135 0.16426 0.17523 0.57169 56 3PX -1.02055 2.42369 -1.64592 0.62046 2.08115 57 3PY -1.12736 0.05612 -0.10382 -1.55860 -1.39999 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00397 -0.07683 0.03443 0.00029 0.04429 60 4YY 0.00895 -0.00770 0.00027 -0.01129 -0.01449 61 4ZZ -0.00471 0.03720 -0.01399 0.00317 -0.01269 62 4XY -0.05775 -0.00886 0.00414 0.01056 0.01419 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.03412 0.00095 0.01703 0.00177 -0.02246 66 2S -0.21084 0.03202 -0.06426 -0.32712 -0.07022 67 2PX -0.47791 0.26341 -0.19832 -0.08666 0.13333 68 2PY -0.54199 0.27596 -0.18634 -0.02254 0.34161 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.18799 2.00132 0.10095 2.00427 1.69146 71 3PX 2.14939 -1.70707 0.64496 -0.07797 -0.85902 72 3PY 1.83427 -1.72370 0.48101 -0.83100 -1.61262 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX -0.05226 0.04949 0.03207 0.00737 -0.00087 75 4YY 0.04047 0.03071 -0.00076 0.01395 -0.02877 76 4ZZ -0.04005 -0.01671 -0.03405 -0.03436 0.02369 77 4XY 0.03297 0.00274 0.06066 0.03222 -0.08184 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S -0.02132 0.00599 0.01071 0.03037 -0.00613 81 2S 0.01622 0.02201 -0.02830 -0.24837 0.07193 82 2PX -0.22150 0.19669 0.06370 0.13906 0.00082 83 2PY 0.38235 -0.40631 -0.30410 -0.58573 0.14455 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 1.18901 -2.47251 -0.56354 -0.26454 -0.58281 86 3PX 1.10024 -1.19549 -0.11503 -0.42673 -0.74876 87 3PY -1.73613 2.50127 1.53746 2.01986 -0.07312 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.05969 -0.04121 0.01866 -0.06414 0.00372 90 4YY -0.03911 -0.03443 -0.05197 0.05724 -0.03651 91 4ZZ 0.01057 0.01705 -0.00163 -0.04256 0.02335 92 4XY -0.00469 -0.02025 -0.04529 -0.06693 0.05730 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S -0.00711 -0.00400 -0.04093 0.00234 0.00226 96 2S 0.06427 -0.05192 0.10868 0.01694 -0.04107 97 2PX -0.03208 -0.48156 -0.77751 -0.01035 -0.02187 98 2PY -0.06264 0.03528 0.10289 -0.09305 0.14603 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.44180 2.49020 1.05162 0.08199 0.38958 101 3PX -0.15381 3.09339 2.85722 0.23741 0.28974 102 3PY 0.01534 -0.31719 -0.38718 0.75405 -0.93389 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX -0.03339 0.05903 -0.08991 0.02973 0.01409 105 4YY 0.01783 0.03637 0.08757 -0.01583 -0.00399 106 4ZZ 0.01299 -0.02642 0.04284 -0.00553 -0.00713 107 4XY -0.03617 -0.01625 0.03704 0.06046 -0.02483 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.02079 0.01863 0.00029 -0.02836 0.00586 111 2S 0.02425 -0.02493 0.01162 0.27792 -0.11378 112 2PX 0.22295 0.39674 0.03621 -0.20281 0.08096 113 2PY 0.19269 0.52299 0.12266 -0.50249 0.22270 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -0.38370 -2.66590 -0.37570 -0.44689 -0.72402 116 3PX -0.80338 -2.35727 0.11420 0.33288 -0.10878 117 3PY -0.71928 -2.82818 -0.92498 1.62375 -0.89430 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX -0.02022 -0.05615 0.05299 0.01416 -0.01222 120 4YY 0.03488 -0.02982 -0.07700 -0.01737 0.00496 121 4ZZ -0.01740 0.00944 0.00538 0.04505 -0.01773 122 4XY 0.02010 0.02457 0.01473 -0.08796 0.06761 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S -0.02391 -0.01552 0.02678 -0.00725 0.01062 126 2S 0.11374 -0.02814 -0.02112 0.25874 0.11069 127 2PX 0.17132 0.23634 -0.18994 0.14311 0.07405 128 2PY -0.30049 -0.56362 0.38237 -0.15626 0.09299 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S -0.75391 2.80710 -0.62395 -1.10309 -0.10717 131 3PX -0.92166 -1.44394 0.75403 -0.71112 -0.65595 132 3PY 0.73500 3.06864 -1.30557 -0.04722 0.24416 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX 0.03642 0.07267 -0.01672 0.01393 -0.02846 135 4YY -0.06364 -0.00330 0.04711 -0.03447 0.09611 136 4ZZ 0.03535 -0.00464 -0.03860 0.03568 -0.03306 137 4XY -0.02046 0.00822 -0.07314 0.03511 -0.04770 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S -0.22536 -0.20686 0.33396 -0.12182 0.23376 141 2S 0.93377 1.62327 -1.16939 0.49687 -0.04991 142 13 H 1S 0.23257 0.21827 0.02711 -0.34636 0.19079 143 2S -0.79363 -1.84181 -0.32132 1.41087 -0.64201 144 14 H 1S -0.07424 -0.05905 -0.49288 0.03590 0.06241 145 2S 0.09523 1.33228 2.09857 0.01323 0.07768 146 15 H 1S -0.26326 0.10433 0.12198 0.38363 -0.10649 147 2S 1.23967 -1.25497 -0.83556 -1.62562 0.22386 148 16 H 1S 0.37086 -0.03334 0.22040 0.07093 -0.29256 149 2S -1.90298 1.01138 -0.76461 -0.02281 1.28565 150 17 H 1S 0.16877 0.01956 -0.04571 0.21322 0.35157 151 2S -0.81465 0.31718 -0.14924 -1.21064 -1.86926 152 18 H 1S -0.08289 -0.12915 0.16570 -0.11260 0.08723 153 2S 0.39711 0.39449 -0.26912 0.24330 -0.76608 154 19 H 1S -0.00621 0.07456 -0.00149 -0.06301 -0.20262 155 2S -0.02202 0.16346 -0.13668 0.08704 0.11149 81 82 83 84 85 V V V V V Eigenvalues -- 0.87862 0.90876 0.91480 0.93593 0.94593 1 1 C 1S 0.00000 -0.00186 -0.00256 0.00568 0.02055 2 2S 0.00000 -0.21905 -0.11375 0.08636 -0.58350 3 2PX 0.00000 0.02179 0.04062 0.16571 -0.17867 4 2PY 0.00000 0.48721 0.11375 0.13921 -0.00526 5 2PZ 0.82413 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.35033 0.22971 -0.48554 0.88318 7 3PX 0.00000 0.09854 0.04954 -0.24911 0.43806 8 3PY 0.00000 -0.46791 0.01842 -0.43166 -0.12036 9 3PZ -1.25227 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.03143 -0.00434 0.01303 -0.08207 11 4YY 0.00000 -0.11927 -0.04938 -0.07907 -0.01512 12 4ZZ 0.00000 0.10937 0.03198 0.07825 0.01609 13 4XY 0.00000 -0.08835 -0.02868 -0.00105 0.00122 14 4XZ -0.13167 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.15230 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.60110 -0.25971 -0.31272 0.18596 17 2S 0.00000 0.93015 0.17782 0.74843 -0.34490 18 3 H 1S -0.67794 0.29214 0.06546 0.13060 0.27455 19 2S 1.41887 -0.62503 -0.17201 -0.09946 -0.52717 20 4 C 1S 0.00000 -0.00201 -0.00373 -0.01194 -0.01495 21 2S 0.00000 -0.17672 0.27865 0.14865 0.06600 22 2PX 0.00000 -0.02516 -0.16287 -0.01583 -0.15777 23 2PY 0.00000 0.35375 0.05344 -0.62949 -0.26066 24 2PZ 0.14804 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.50484 -0.84057 0.13448 0.17829 26 3PX 0.00000 -0.02524 0.24329 0.17903 0.52324 27 3PY 0.00000 -1.12414 -0.65358 1.91581 0.88735 28 3PZ -0.25085 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 -0.00789 0.03670 0.02457 -0.02235 30 4YY 0.00000 -0.02156 -0.01328 -0.04183 -0.00481 31 4ZZ 0.00000 -0.01092 0.00626 0.04661 0.03274 32 4XY 0.00000 0.04101 -0.00454 -0.08867 -0.03457 33 4XZ 0.09745 0.00000 0.00000 0.00000 0.00000 34 4YZ -0.00337 0.00000 0.00000 0.00000 0.00000 35 5 C 1S 0.00000 0.00800 0.02062 0.00411 -0.00007 36 2S 0.00000 -0.22456 0.27947 0.02534 -0.17370 37 2PX 0.00000 -0.20693 -0.25136 0.20697 -0.00694 38 2PY 0.00000 -0.26801 -0.04777 -0.21940 -0.15478 39 2PZ -0.14367 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 0.74681 -1.12806 0.16036 0.68915 41 3PX 0.00000 0.84939 1.66291 -1.54668 -0.72534 42 3PY 0.00000 0.76421 -0.19475 0.69066 0.53108 43 3PZ 0.42539 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 -0.03867 -0.02626 0.02481 -0.00077 45 4YY 0.00000 0.06307 0.10350 0.02579 -0.00327 46 4ZZ 0.00000 -0.03839 -0.03053 -0.02899 -0.01473 47 4XY 0.00000 0.01691 0.01969 0.10059 0.02971 48 4XZ -0.01580 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.02774 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.00000 -0.01048 -0.00327 0.00292 0.00569 51 2S 0.00000 -0.29296 -0.37023 0.39563 0.21190 52 2PX 0.00000 -0.11941 -0.20257 0.18332 0.05155 53 2PY 0.00000 0.13154 -0.00839 0.02385 -0.05643 54 2PZ 0.11330 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.72364 0.73020 -1.54448 -1.15289 56 3PX 0.00000 0.50607 2.19516 -1.42354 -0.78803 57 3PY 0.00000 -1.00716 -0.04240 -0.01322 -0.33886 58 3PZ -0.34496 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 -0.04903 -0.00423 0.02380 0.01299 60 4YY 0.00000 -0.01587 -0.06382 0.02480 0.00878 61 4ZZ 0.00000 0.00991 0.01430 0.00236 0.00268 62 4XY 0.00000 -0.00349 -0.00442 0.01605 -0.01190 63 4XZ 0.01962 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00642 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 -0.00825 -0.00638 -0.00684 0.00492 66 2S 0.00000 -0.21224 -0.13357 -0.08977 0.65152 67 2PX 0.00000 0.02800 0.19237 -0.06652 -0.02859 68 2PY 0.00000 -0.04693 0.22735 0.15055 0.19785 69 2PZ 0.03999 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 1.41760 0.84463 0.30008 -2.27416 71 3PX 0.00000 -0.36348 -0.79621 0.19927 0.98040 72 3PY 0.00000 -0.35234 -0.85708 -0.07189 -1.05572 73 3PZ 0.02864 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00342 -0.00504 0.00257 0.03098 75 4YY 0.00000 -0.02191 -0.03290 -0.04097 0.06280 76 4ZZ 0.00000 -0.00721 0.02720 0.01760 0.00101 77 4XY 0.00000 -0.02026 -0.04211 -0.05852 0.00953 78 4XZ 0.00832 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00911 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00396 -0.00545 -0.00106 0.00922 81 2S 0.00000 -0.08560 0.51703 -0.25246 0.52949 82 2PX 0.00000 0.18726 -0.00098 0.07018 -0.44069 83 2PY 0.00000 -0.22058 0.36157 0.03381 -0.13685 84 2PZ -0.02665 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 -0.09371 -1.50046 1.48373 -1.78446 86 3PX 0.00000 -0.72850 -0.34141 -0.86691 2.79775 87 3PY 0.00000 0.51679 -0.50006 -0.37360 1.19875 88 3PZ 0.02397 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 -0.03816 0.04520 0.00475 0.06167 90 4YY 0.00000 0.03431 -0.01641 -0.04241 0.00805 91 4ZZ 0.00000 -0.01844 0.04178 0.00387 0.00105 92 4XY 0.00000 -0.01228 0.07186 0.04381 -0.05884 93 4XZ -0.00151 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00834 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00688 -0.00302 -0.00478 -0.00374 96 2S 0.00000 -0.04871 0.73502 -0.29307 -0.20671 97 2PX 0.00000 0.25160 -0.40914 0.04886 -0.04666 98 2PY 0.00000 -0.03958 0.05503 0.29718 -0.50442 99 2PZ -0.01486 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.01455 -1.61787 0.99128 0.83031 101 3PX 0.00000 -0.27501 0.81688 -0.40239 0.29258 102 3PY 0.00000 0.07642 -0.14859 -2.14585 3.32186 103 3PZ 0.03775 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.07532 -0.02560 -0.05655 -0.02081 105 4YY 0.00000 -0.04858 0.09024 0.00933 -0.01210 106 4ZZ 0.00000 -0.02952 0.04193 0.00473 0.00360 107 4XY 0.00000 -0.00964 0.01612 -0.02796 0.09281 108 4XZ -0.00701 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00319 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00544 -0.00530 -0.00021 -0.01235 111 2S 0.00000 -0.07049 0.41044 -0.05859 -0.70963 112 2PX 0.00000 0.27451 -0.09929 -0.34078 0.21119 113 2PY 0.00000 0.11695 -0.30988 0.19550 -0.12963 114 2PZ 0.00409 0.00000 0.00000 0.00000 0.00000 115 3S 0.00000 -0.20901 -1.18285 0.21505 2.89390 116 3PX 0.00000 -0.90179 -0.05543 2.37840 -1.25923 117 3PY 0.00000 -0.02550 0.48216 -1.21070 1.20676 118 3PZ -0.05829 0.00000 0.00000 0.00000 0.00000 119 4XX 0.00000 -0.02001 0.01355 0.04760 -0.05755 120 4YY 0.00000 0.03415 0.00860 -0.04116 -0.03596 121 4ZZ 0.00000 -0.02407 0.03673 -0.00394 0.00359 122 4XY 0.00000 0.04657 -0.06917 0.04256 -0.05197 123 4XZ 0.00069 0.00000 0.00000 0.00000 0.00000 124 4YZ -0.00881 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 -0.00487 0.00037 0.01635 0.00187 126 2S 0.00000 -0.23926 -0.23817 0.43390 -0.39139 127 2PX 0.00000 0.03792 0.05006 -0.16963 -0.10635 128 2PY 0.00000 0.11351 -0.14416 0.11802 0.12931 129 2PZ -0.03996 0.00000 0.00000 0.00000 0.00000 130 3S 0.00000 0.50478 1.13971 -2.36602 0.86440 131 3PX 0.00000 -0.78936 -0.21099 1.58608 0.13849 132 3PY 0.00000 -0.12765 0.71381 -0.57824 -0.82524 133 3PZ 0.17249 0.00000 0.00000 0.00000 0.00000 134 4XX 0.00000 -0.00716 -0.00820 -0.03691 -0.03610 135 4YY 0.00000 -0.03549 -0.02876 0.11192 -0.02495 136 4ZZ 0.00000 -0.00122 0.01444 -0.01781 0.00113 137 4XY 0.00000 -0.02722 0.01945 -0.03476 0.00450 138 4XZ 0.00085 0.00000 0.00000 0.00000 0.00000 139 4YZ -0.01846 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.02720 -0.09553 0.25989 0.11403 141 2S 0.00000 0.09472 0.38081 -0.89936 -0.78737 142 13 H 1S 0.00000 0.20424 -0.25427 -0.00517 -0.04668 143 2S 0.00000 -0.57835 0.77438 0.14360 -0.21111 144 14 H 1S 0.00000 0.19815 -0.30643 -0.03525 -0.03883 145 2S 0.00000 -0.50312 1.15660 -0.14607 -0.09818 146 15 H 1S 0.00000 0.14985 -0.26786 -0.04748 -0.01548 147 2S 0.00000 -0.62997 0.84764 -0.07528 0.25491 148 16 H 1S 0.00000 -0.02899 -0.20315 -0.19417 -0.08943 149 2S 0.00000 0.19924 0.85907 0.20891 0.55313 150 17 H 1S 0.00000 0.33757 0.25202 0.29142 0.07003 151 2S 0.00000 -1.12183 -0.53571 -0.46753 -0.38873 152 18 H 1S 0.00000 0.08310 -0.13051 -0.50783 -0.19097 153 2S 0.00000 -0.82481 -0.04672 1.71946 0.91886 154 19 H 1S 0.67794 0.29214 0.06546 0.13060 0.27455 155 2S -1.41887 -0.62503 -0.17201 -0.09946 -0.52717 86 87 88 89 90 V V V V V Eigenvalues -- 0.95465 0.96637 0.98420 1.02464 1.05246 1 1 C 1S -0.04411 0.01722 -0.01849 -0.01500 -0.00875 2 2S 0.93052 -0.09724 -0.54664 0.01650 -0.17174 3 2PX 0.43607 -0.07295 -0.10404 0.01465 -0.12900 4 2PY -0.05596 -0.23889 -0.02926 0.09429 0.13678 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -1.69777 0.02510 1.22044 0.05132 1.25672 7 3PX -0.85147 0.13969 0.44411 -0.02635 -0.09242 8 3PY -0.18400 0.35758 0.19845 0.02217 0.14538 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.12018 0.00235 -0.05599 -0.00428 0.02729 11 4YY 0.01715 0.04211 0.01625 -0.01220 -0.03580 12 4ZZ -0.03076 -0.04247 -0.06214 0.00943 -0.00493 13 4XY -0.01742 0.01807 -0.00511 -0.00507 0.02627 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.43933 0.31319 0.03733 -0.15974 -0.08944 17 2S 0.94951 -0.62652 -0.67227 0.15652 -0.22532 18 3 H 1S -0.53638 0.03690 -0.06642 -0.06339 0.02609 19 2S 0.87701 0.10602 -0.29235 -0.00388 -0.16780 20 4 C 1S 0.01852 -0.00396 0.00982 0.00329 0.00450 21 2S 0.22654 0.70386 0.25128 -0.00522 -0.32596 22 2PX -0.02653 -0.19491 -0.29366 -0.09988 0.28989 23 2PY -0.14269 -0.19399 0.03852 0.24184 0.09457 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.13156 -2.20507 -1.38546 0.03782 -0.69053 26 3PX -0.45596 0.95875 0.73979 -0.01713 -1.15149 27 3PY 0.75627 0.45257 -1.02287 -1.02996 -1.61479 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.06961 0.04576 0.00828 -0.01304 -0.00735 30 4YY 0.03468 0.01333 0.04737 0.04642 -0.05296 31 4ZZ -0.04413 0.03270 -0.03986 -0.02419 -0.00331 32 4XY 0.00003 -0.01724 0.03715 0.01179 -0.01821 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S 0.00986 -0.00605 0.01934 -0.00800 0.01127 36 2S 0.21704 -0.10871 0.62727 -0.41672 0.47685 37 2PX -0.11799 -0.13689 -0.40610 -0.03587 -0.07340 38 2PY -0.15026 0.06746 0.14573 -0.27545 0.10181 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.85317 0.94864 -0.59797 0.93207 -1.40618 41 3PX 0.20617 -0.29229 1.94979 0.57743 2.16805 42 3PY 0.83572 -1.26783 -0.91875 0.18376 -1.38715 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.01003 -0.04013 0.07830 -0.05922 0.06381 45 4YY 0.03983 0.02553 0.09283 -0.03378 0.01967 46 4ZZ -0.02853 -0.00732 -0.05022 0.00557 -0.00807 47 4XY 0.04124 0.00554 -0.03569 -0.01032 0.00386 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S -0.00329 -0.01487 0.00713 0.00064 0.00159 51 2S -0.00413 -0.52667 0.19565 -0.02690 0.34277 52 2PX -0.07297 -0.01720 -0.29458 -0.12795 -0.09567 53 2PY -0.01897 -0.37485 0.06878 -0.43455 -0.23705 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.27646 2.04262 -2.27477 -0.31822 -0.13428 56 3PX 0.23693 -0.87887 1.86466 1.19354 2.18869 57 3PY -0.49276 3.35511 -0.09612 3.57512 2.26349 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.02217 -0.05570 0.10917 -0.03656 0.08686 60 4YY -0.02935 -0.02347 -0.11346 0.03116 -0.02183 61 4ZZ 0.00549 0.01680 0.01661 -0.00516 -0.01270 62 4XY -0.00788 -0.02569 -0.02787 -0.08648 0.02190 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S -0.00300 -0.00274 -0.00343 0.01739 -0.01940 66 2S 0.05850 -0.31377 -0.20647 0.64054 -0.89393 67 2PX -0.07332 0.22541 -0.29675 0.22341 -0.19205 68 2PY 0.08043 -0.41803 0.20123 -0.23048 -0.11868 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.25267 -0.00171 0.10252 -1.45244 1.80594 71 3PX 0.53317 -2.20022 1.70887 -2.51459 -0.62376 72 3PY -0.76583 2.84944 -1.81445 1.81796 0.93883 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX -0.00008 0.04329 -0.07696 0.09965 -0.04411 75 4YY 0.00510 -0.10873 0.03195 0.03069 -0.10063 76 4ZZ 0.00036 0.00024 0.01069 -0.03111 0.00466 77 4XY 0.00274 0.02771 0.02102 0.03760 0.01336 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00511 0.00629 -0.01976 0.01413 0.01899 81 2S 0.26942 0.31318 -0.54126 0.44478 0.53359 82 2PX -0.15027 0.46257 -0.02476 0.04611 0.03754 83 2PY -0.14082 0.00089 -0.21244 0.01484 0.05457 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.96056 -0.72678 2.48114 -1.62075 -2.35597 86 3PX 1.21538 -2.74794 1.10650 -1.74004 -0.45939 87 3PY 0.77678 -1.16988 0.85502 -0.38494 -0.51441 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.02307 -0.02849 0.00453 0.02800 0.00239 90 4YY 0.01407 0.10231 -0.09066 0.03550 0.08706 91 4ZZ -0.00408 -0.02364 0.01188 -0.00634 -0.01026 92 4XY -0.02644 0.00352 0.03955 -0.01864 -0.03854 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S -0.00019 0.00670 -0.01037 -0.01729 0.00696 96 2S -0.02315 0.37397 -0.28477 -0.60456 0.21389 97 2PX 0.03935 0.15164 0.16517 -0.02611 -0.05727 98 2PY -0.25943 0.12030 0.11507 0.11689 -0.15995 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.25673 -1.76210 2.23090 2.47546 -0.76612 101 3PX 0.10617 -0.62896 -0.30030 0.01063 0.26662 102 3PY 1.74477 -1.50900 -0.78726 -2.22976 0.87562 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00978 0.06463 -0.08443 -0.08511 0.03209 105 4YY -0.01014 -0.00955 0.03256 -0.00159 -0.01137 106 4ZZ -0.00311 -0.01152 0.01090 0.01082 0.00643 107 4XY 0.04600 -0.02375 -0.01312 0.01084 0.02875 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S -0.00940 -0.00687 -0.00252 -0.00400 -0.03216 111 2S -0.45481 -0.24704 0.02419 -0.25724 -0.87016 112 2PX 0.21074 0.07270 -0.09575 -0.42010 0.00495 113 2PY 0.00586 0.13670 0.30238 0.06775 0.07775 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 1.76640 1.23178 0.53120 0.58188 3.05231 116 3PX -0.86929 0.93494 1.46006 3.13222 -0.03744 117 3PY 0.52359 -0.46541 -1.67208 -2.10139 -0.55391 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX -0.03877 -0.01258 0.03898 0.03293 -0.06288 120 4YY -0.01559 -0.00251 -0.03728 -0.10009 -0.08825 121 4ZZ -0.00542 -0.01406 0.00159 0.03089 0.02162 122 4XY -0.02348 0.02223 -0.02644 -0.01636 -0.08652 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00035 -0.00027 -0.00484 -0.00290 -0.00029 126 2S -0.37056 -0.54080 -0.26785 0.26201 0.43593 127 2PX -0.10249 -0.20474 -0.42975 -0.35092 -0.01997 128 2PY 0.10641 0.26453 -0.14440 -0.47670 -0.20863 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.81955 1.30914 0.22207 -0.86552 0.40139 131 3PX 0.09946 2.04233 2.18952 3.30245 1.24008 132 3PY -0.38609 -0.56614 1.50135 2.82737 1.95502 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX -0.04012 -0.05740 -0.05271 -0.02792 -0.01096 135 4YY -0.01765 -0.01973 -0.00784 0.02714 0.08344 136 4ZZ -0.00102 -0.00508 0.01267 0.03773 -0.00231 137 4XY -0.00377 -0.00026 0.00556 0.05581 0.06879 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.09012 0.22905 -0.09197 -0.04743 0.00323 141 2S -0.50240 -1.32859 0.34010 1.31257 0.95583 142 13 H 1S 0.02484 0.06080 0.01538 0.01385 -0.21445 143 2S -0.34408 -0.23123 -0.26842 0.16288 -0.53741 144 14 H 1S 0.01243 0.06121 -0.10963 -0.08917 0.08415 145 2S -0.10461 -0.12975 -0.25353 -0.12926 0.18140 146 15 H 1S 0.04214 0.12490 -0.05930 -0.03077 0.23930 147 2S -0.04438 -0.12149 -0.43973 0.09593 0.33993 148 16 H 1S -0.05130 0.03026 0.07879 -0.04629 -0.07961 149 2S 0.24367 -0.66071 0.12202 0.22718 -0.67436 150 17 H 1S 0.11557 0.04361 -0.10899 -0.08282 -0.01870 151 2S -0.66785 0.60655 0.05757 -0.41766 0.45839 152 18 H 1S 0.09790 -0.11691 0.07385 0.20069 -0.19240 153 2S 0.29978 1.24276 -0.41495 -1.05359 -1.16855 154 19 H 1S -0.53638 0.03690 -0.06642 -0.06339 0.02609 155 2S 0.87701 0.10602 -0.29235 -0.00388 -0.16780 91 92 93 94 95 V V V V V Eigenvalues -- 1.07762 1.14138 1.17692 1.19103 1.22201 1 1 C 1S 0.01834 0.00210 -0.01312 -0.02368 0.02151 2 2S 0.19587 -0.03116 -0.09075 -0.40171 0.56969 3 2PX -0.03826 0.04792 0.04561 0.10764 -0.21625 4 2PY -0.03318 -0.01597 0.03449 -0.03817 0.13276 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.17059 -0.42507 -0.05411 0.35409 -0.00154 7 3PX -0.10811 0.18021 0.01809 0.13007 -0.33276 8 3PY 0.46474 -0.37188 -0.31506 -0.55036 0.24303 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.06654 -0.05019 -0.04844 -0.09258 0.10225 11 4YY 0.00188 0.02455 -0.00701 0.01147 -0.02927 12 4ZZ -0.01637 0.01343 0.02762 0.00528 0.02097 13 4XY -0.00594 -0.01537 0.01225 -0.01282 0.05986 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03978 0.10225 -0.04704 0.01754 -0.04905 17 2S -0.22687 0.15577 0.25525 0.12179 0.12988 18 3 H 1S 0.06837 -0.01477 -0.04987 -0.11607 0.13803 19 2S 0.18309 -0.07792 -0.08362 -0.22531 0.18541 20 4 C 1S 0.01707 -0.02143 -0.01099 -0.02091 -0.00096 21 2S 0.61979 -0.71579 -0.32893 -0.58752 0.02641 22 2PX 0.05431 0.08738 -0.06679 -0.08818 0.28278 23 2PY 0.15413 -0.07800 -0.05843 -0.22465 0.03753 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -3.25865 2.42428 2.26631 3.48353 -0.85981 26 3PX 0.41748 -0.00023 -0.17764 -0.06879 -1.84852 27 3PY -1.64370 1.27094 1.07043 2.53761 -1.70972 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.08726 -0.06954 -0.06609 -0.09733 0.04119 30 4YY -0.04012 -0.01977 0.04477 0.05401 -0.10241 31 4ZZ 0.01485 0.01963 -0.00139 -0.00733 0.03645 32 4XY 0.03588 0.01570 -0.02811 -0.03253 -0.08191 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S 0.00326 0.01044 -0.00845 0.00220 -0.00807 36 2S -0.21855 0.47185 -0.12467 0.50457 -0.03078 37 2PX -0.12135 0.04568 0.06887 0.09546 -0.29521 38 2PY 0.26542 0.10599 -0.31886 -0.21020 -0.21583 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 1.11748 -1.22731 0.60214 -1.62214 0.70033 41 3PX 1.91214 -1.61573 -1.89128 -2.94823 2.55469 42 3PY -2.04976 0.12008 1.78427 1.91447 0.25573 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.06510 0.08956 0.02904 0.04837 0.02968 45 4YY 0.05582 -0.00956 -0.07907 -0.01619 -0.06639 46 4ZZ -0.00322 0.00801 0.02340 0.00721 0.02168 47 4XY -0.03070 0.07868 -0.02395 0.02365 -0.05282 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S -0.03617 -0.00672 0.01263 -0.00031 -0.00405 51 2S -0.92972 -0.36701 -0.07239 0.19178 0.32108 52 2PX -0.00092 0.35912 0.42950 0.04183 0.21410 53 2PY 0.07804 -0.04654 0.01634 0.11878 -0.43697 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 3.14027 -0.39528 -2.23628 0.31794 0.53875 56 3PX 0.63497 -1.86203 -1.81624 -2.77124 0.51150 57 3PY 0.20009 -0.50354 0.38617 -0.43412 2.60029 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.06502 -0.01701 -0.00234 -0.00464 0.06943 60 4YY -0.06868 -0.05798 -0.04534 0.05438 -0.02433 61 4ZZ 0.02756 0.03312 0.02385 -0.01857 -0.00130 62 4XY 0.06966 -0.04723 -0.00739 -0.00476 0.01437 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00340 0.00866 -0.00000 -0.00652 0.01243 66 2S -0.05907 0.06954 -0.12568 -0.49187 0.14910 67 2PX -0.04643 -0.04252 0.40255 0.28901 0.07670 68 2PY 0.16213 -0.08068 0.21839 0.01605 0.11889 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -1.71833 -0.29402 -0.41438 0.86516 -2.51271 71 3PX 0.38015 1.23036 -1.32072 -0.63086 -0.60075 72 3PY -0.69348 0.04140 -1.03396 1.71260 -0.05621 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX -0.01173 0.05934 -0.01332 -0.02437 0.01588 75 4YY -0.05328 -0.04574 0.02685 -0.03588 -0.02254 76 4ZZ 0.03851 -0.01345 0.00232 0.00610 0.00984 77 4XY 0.06313 0.00295 0.06670 -0.03054 0.08007 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.01515 0.00422 0.00087 0.02083 -0.00726 81 2S 0.48328 0.42737 -0.17906 0.61312 -0.09952 82 2PX -0.17340 0.16213 0.03105 0.02410 -0.05475 83 2PY 0.00775 -0.37571 0.15204 0.11480 -0.06588 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -1.85944 1.00687 -0.44517 -2.23723 0.77397 86 3PX 2.24509 -0.00946 0.17596 -0.03836 0.59629 87 3PY 0.50788 1.17626 0.22689 -1.62845 -0.09483 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.03191 0.08585 -0.07907 -0.02631 0.01231 90 4YY 0.02438 0.01354 0.04692 0.12701 -0.00220 91 4ZZ 0.01229 -0.05371 0.00402 -0.02211 -0.01406 92 4XY -0.06244 0.05138 0.03849 -0.06151 -0.00058 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S -0.03354 -0.00424 0.01413 -0.01016 -0.00039 96 2S -0.85438 0.06643 0.61120 -0.56763 -0.03186 97 2PX 0.13729 0.29115 0.28350 -0.09267 0.11258 98 2PY -0.10456 -0.06275 -0.00793 0.01622 0.05714 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 3.89532 1.37265 -0.22560 0.50575 0.30882 101 3PX -0.18970 -1.20967 -0.52126 -0.84759 -1.13263 102 3PY 1.38554 -0.71159 0.54406 0.39438 -0.06984 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX -0.14040 -0.03474 0.03651 -0.05502 -0.04701 105 4YY 0.02238 0.07091 0.08474 -0.02034 0.04023 106 4ZZ 0.00774 -0.03620 -0.05518 0.00361 -0.00823 107 4XY 0.02284 0.04693 -0.01315 -0.00107 -0.02225 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00438 0.00393 -0.01237 0.01096 0.01063 111 2S 0.31825 0.11034 -0.18595 0.53408 0.52005 112 2PX 0.01533 -0.01374 0.18758 0.09595 0.11424 113 2PY 0.19728 -0.08757 0.28644 0.13821 0.06165 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -0.25615 -0.78398 2.85168 -0.11256 -0.79090 116 3PX 0.01892 1.18374 -0.14596 0.25901 0.28699 117 3PY -0.73654 -0.40654 -1.79790 0.67119 0.36120 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX 0.05555 -0.03997 0.03740 0.08625 -0.00701 120 4YY -0.01754 0.05344 -0.01996 0.04040 0.08467 121 4ZZ -0.00626 0.00231 -0.04452 -0.05126 -0.02277 122 4XY -0.00990 0.02132 -0.11080 0.03164 0.00516 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.02300 0.00185 0.01306 0.00611 -0.02741 126 2S 0.73286 -0.20363 0.40373 -0.11752 -0.72045 127 2PX 0.12677 0.28392 -0.14342 -0.04645 0.10013 128 2PY 0.12669 -0.36357 -0.00574 0.08804 -0.03856 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S -1.70921 -1.56920 -1.53135 -0.93254 3.04178 131 3PX -0.44876 -0.50575 1.91740 0.39990 0.95105 132 3PY -0.11630 1.04202 0.60267 -2.15512 0.01665 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX 0.06148 -0.06142 0.05521 0.03146 -0.03705 135 4YY 0.05456 0.00871 0.00185 -0.06977 -0.06574 136 4ZZ -0.01489 0.03246 -0.01971 -0.00423 0.01844 137 4XY -0.05851 -0.07624 -0.02850 0.00295 0.07177 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.13703 0.33502 0.04165 -0.39981 -0.28801 141 2S 0.24052 0.64869 0.20583 -0.88521 -0.51564 142 13 H 1S -0.10195 0.13702 -0.58665 0.22032 0.24931 143 2S -0.16242 0.22186 -0.91528 0.24548 0.28840 144 14 H 1S -0.31211 -0.35930 -0.07216 -0.34640 -0.31369 145 2S -0.59130 -0.60035 -0.19247 -0.45456 -0.46675 146 15 H 1S 0.24106 -0.29540 -0.06507 0.55617 0.03611 147 2S 0.42493 -0.54044 -0.02008 0.79432 -0.01523 148 16 H 1S 0.21236 -0.09335 0.39259 -0.30423 0.17398 149 2S 0.33154 -0.37841 0.66041 -0.60230 0.48171 150 17 H 1S 0.16862 0.18941 -0.07796 0.00742 -0.28284 151 2S 0.23651 0.49788 -0.37745 0.23351 -0.76428 152 18 H 1S -0.07464 0.16049 0.12517 0.17848 -0.50351 153 2S -0.10182 0.02866 -0.07246 0.63328 -0.72486 154 19 H 1S 0.06837 -0.01477 -0.04987 -0.11607 0.13803 155 2S 0.18309 -0.07792 -0.08362 -0.22531 0.18541 96 97 98 99 100 V V V V V Eigenvalues -- 1.25899 1.31026 1.31567 1.37154 1.41245 1 1 C 1S 0.00000 0.08026 0.00000 -0.09691 0.00000 2 2S 0.00000 1.20986 0.00000 -1.31344 0.00000 3 2PX 0.00000 -0.04967 0.00000 0.03280 0.00000 4 2PY 0.00000 -0.00593 0.00000 0.02579 0.00000 5 2PZ -0.01408 0.00000 -0.10101 0.00000 -0.07674 6 3S 0.00000 -4.36223 0.00000 5.14844 0.00000 7 3PX 0.00000 0.85688 0.00000 -1.28871 0.00000 8 3PY 0.00000 0.21946 0.00000 0.30063 0.00000 9 3PZ -0.01936 0.00000 0.15652 0.00000 -0.10870 10 4XX 0.00000 0.00811 0.00000 0.06018 0.00000 11 4YY 0.00000 0.05119 0.00000 -0.12365 0.00000 12 4ZZ 0.00000 0.08273 0.00000 -0.08684 0.00000 13 4XY 0.00000 0.00169 0.00000 0.06843 0.00000 14 4XZ -0.03188 0.00000 -0.11347 0.00000 -0.37735 15 4YZ -0.03303 0.00000 -0.09614 0.00000 -0.24883 16 2 H 1S 0.00000 0.24747 0.00000 -0.40494 0.00000 17 2S 0.00000 0.41861 0.00000 -0.52206 0.00000 18 3 H 1S 0.02088 0.31001 0.05283 -0.31728 0.10746 19 2S -0.02092 0.44791 -0.14594 -0.35694 -0.01498 20 4 C 1S 0.00000 -0.00901 0.00000 0.05274 0.00000 21 2S 0.00000 0.23922 0.00000 0.99136 0.00000 22 2PX 0.00000 -0.27514 0.00000 0.08902 0.00000 23 2PY 0.00000 0.16713 0.00000 0.14075 0.00000 24 2PZ -0.00819 0.00000 0.09544 0.00000 0.02178 25 3S 0.00000 0.34734 0.00000 -3.66355 0.00000 26 3PX 0.00000 2.46525 0.00000 -2.13811 0.00000 27 3PY 0.00000 -0.78340 0.00000 -0.90314 0.00000 28 3PZ 0.06928 0.00000 -0.02190 0.00000 -0.03430 29 4XX 0.00000 0.01057 0.00000 0.10523 0.00000 30 4YY 0.00000 -0.00772 0.00000 0.04289 0.00000 31 4ZZ 0.00000 0.02828 0.00000 -0.09581 0.00000 32 4XY 0.00000 0.06882 0.00000 0.00899 0.00000 33 4XZ 0.03796 0.00000 0.12517 0.00000 0.45143 34 4YZ -0.05311 0.00000 -0.28336 0.00000 -0.11620 35 5 C 1S 0.00000 -0.03253 0.00000 -0.02208 0.00000 36 2S 0.00000 -0.76103 0.00000 -0.54553 0.00000 37 2PX 0.00000 -0.19761 0.00000 0.16040 0.00000 38 2PY 0.00000 0.15285 0.00000 0.09371 0.00000 39 2PZ 0.02809 0.00000 0.02204 0.00000 0.07580 40 3S 0.00000 4.78020 0.00000 2.23482 0.00000 41 3PX 0.00000 -0.91022 0.00000 0.41917 0.00000 42 3PY 0.00000 0.21097 0.00000 1.15679 0.00000 43 3PZ -0.06026 0.00000 -0.07005 0.00000 0.10582 44 4XX 0.00000 0.03274 0.00000 0.00868 0.00000 45 4YY 0.00000 -0.07467 0.00000 -0.00910 0.00000 46 4ZZ 0.00000 0.01536 0.00000 -0.04717 0.00000 47 4XY 0.00000 -0.03863 0.00000 -0.06024 0.00000 48 4XZ -0.03502 0.00000 -0.43655 0.00000 0.11002 49 4YZ 0.08907 0.00000 0.13073 0.00000 0.39187 50 6 C 1S 0.00000 0.04299 0.00000 0.02241 0.00000 51 2S 0.00000 0.75413 0.00000 0.42511 0.00000 52 2PX 0.00000 0.12192 0.00000 0.12801 0.00000 53 2PY 0.00000 0.45029 0.00000 0.19466 0.00000 54 2PZ -0.00927 0.00000 0.00678 0.00000 0.00615 55 3S 0.00000 -4.19779 0.00000 -1.21892 0.00000 56 3PX 0.00000 -2.11572 0.00000 -0.42256 0.00000 57 3PY 0.00000 -3.69329 0.00000 -3.23783 0.00000 58 3PZ 0.02386 0.00000 -0.00433 0.00000 -0.08709 59 4XX 0.00000 0.04278 0.00000 0.03909 0.00000 60 4YY 0.00000 0.01419 0.00000 0.03565 0.00000 61 4ZZ 0.00000 -0.01676 0.00000 -0.06710 0.00000 62 4XY 0.00000 -0.04391 0.00000 0.01615 0.00000 63 4XZ 0.06851 0.00000 0.48276 0.00000 -0.13607 64 4YZ 0.34736 0.00000 -0.06570 0.00000 0.10048 65 7 C 1S 0.00000 -0.02919 0.00000 -0.02377 0.00000 66 2S 0.00000 -0.53401 0.00000 -0.34398 0.00000 67 2PX 0.00000 0.07540 0.00000 0.19173 0.00000 68 2PY 0.00000 0.01787 0.00000 -0.01735 0.00000 69 2PZ 0.00649 0.00000 0.05120 0.00000 -0.01994 70 3S 0.00000 3.18465 0.00000 2.53457 0.00000 71 3PX 0.00000 2.28712 0.00000 0.64558 0.00000 72 3PY 0.00000 -0.79902 0.00000 -1.30838 0.00000 73 3PZ -0.01483 0.00000 0.00009 0.00000 -0.05637 74 4XX 0.00000 -0.07118 0.00000 -0.03606 0.00000 75 4YY 0.00000 0.01059 0.00000 0.03793 0.00000 76 4ZZ 0.00000 0.01964 0.00000 -0.02702 0.00000 77 4XY 0.00000 -0.11293 0.00000 -0.03121 0.00000 78 4XZ 0.26854 0.00000 0.00629 0.00000 -0.14089 79 4YZ -0.19151 0.00000 0.26166 0.00000 -0.16697 80 8 C 1S 0.00000 0.00033 0.00000 0.00055 0.00000 81 2S 0.00000 0.20159 0.00000 0.15199 0.00000 82 2PX 0.00000 0.07046 0.00000 -0.03340 0.00000 83 2PY 0.00000 -0.04005 0.00000 -0.10569 0.00000 84 2PZ 0.00002 0.00000 -0.00726 0.00000 -0.02992 85 3S 0.00000 0.86900 0.00000 0.50962 0.00000 86 3PX 0.00000 0.58844 0.00000 0.36230 0.00000 87 3PY 0.00000 -0.51442 0.00000 -0.00011 0.00000 88 3PZ 0.00641 0.00000 -0.00038 0.00000 0.03933 89 4XX 0.00000 -0.01337 0.00000 -0.00952 0.00000 90 4YY 0.00000 0.04642 0.00000 0.06237 0.00000 91 4ZZ 0.00000 -0.01036 0.00000 -0.04727 0.00000 92 4XY 0.00000 0.04244 0.00000 0.04411 0.00000 93 4XZ -0.30176 0.00000 0.05695 0.00000 0.13833 94 4YZ -0.12337 0.00000 0.12327 0.00000 -0.12094 95 9 C 1S 0.00000 0.00976 0.00000 0.01679 0.00000 96 2S 0.00000 0.17734 0.00000 0.32788 0.00000 97 2PX 0.00000 0.06640 0.00000 0.13175 0.00000 98 2PY 0.00000 -0.07592 0.00000 -0.00294 0.00000 99 2PZ -0.00018 0.00000 0.00845 0.00000 -0.03285 100 3S 0.00000 -0.55346 0.00000 -1.35886 0.00000 101 3PX 0.00000 -1.11257 0.00000 -1.84551 0.00000 102 3PY 0.00000 0.31658 0.00000 0.51825 0.00000 103 3PZ 0.00148 0.00000 0.05856 0.00000 0.00452 104 4XX 0.00000 -0.01038 0.00000 0.01839 0.00000 105 4YY 0.00000 0.02441 0.00000 0.04087 0.00000 106 4ZZ 0.00000 -0.00855 0.00000 -0.05495 0.00000 107 4XY 0.00000 0.03654 0.00000 0.03654 0.00000 108 4XZ 0.03448 0.00000 -0.11304 0.00000 0.17929 109 4YZ 0.32496 0.00000 -0.03718 0.00000 -0.12863 110 10 C 1S 0.00000 -0.00898 0.00000 -0.00883 0.00000 111 2S 0.00000 -0.22781 0.00000 -0.22684 0.00000 112 2PX 0.00000 -0.07172 0.00000 -0.08220 0.00000 113 2PY 0.00000 0.05135 0.00000 -0.05406 0.00000 114 2PZ -0.00309 0.00000 -0.00592 0.00000 -0.03013 115 3S 0.00000 1.59330 0.00000 0.66215 0.00000 116 3PX 0.00000 0.67536 0.00000 0.36377 0.00000 117 3PY 0.00000 -0.02058 0.00000 1.51148 0.00000 118 3PZ -0.00354 0.00000 -0.02181 0.00000 -0.05701 119 4XX 0.00000 0.01763 0.00000 -0.02268 0.00000 120 4YY 0.00000 -0.01397 0.00000 0.06440 0.00000 121 4ZZ 0.00000 -0.01099 0.00000 -0.04782 0.00000 122 4XY 0.00000 -0.01503 0.00000 0.04079 0.00000 123 4XZ 0.26641 0.00000 -0.04452 0.00000 0.05871 124 4YZ -0.19673 0.00000 -0.07425 0.00000 0.21507 125 11 C 1S 0.00000 0.01402 0.00000 0.01048 0.00000 126 2S 0.00000 0.00246 0.00000 0.00780 0.00000 127 2PX 0.00000 -0.12397 0.00000 0.24313 0.00000 128 2PY 0.00000 -0.18645 0.00000 -0.08180 0.00000 129 2PZ -0.00071 0.00000 0.04910 0.00000 -0.02711 130 3S 0.00000 -2.93865 0.00000 -1.90697 0.00000 131 3PX 0.00000 0.04633 0.00000 -1.75918 0.00000 132 3PY 0.00000 0.08339 0.00000 -0.68595 0.00000 133 3PZ 0.00379 0.00000 0.03380 0.00000 0.08595 134 4XX 0.00000 0.00151 0.00000 -0.02886 0.00000 135 4YY 0.00000 -0.01532 0.00000 0.07672 0.00000 136 4ZZ 0.00000 0.01119 0.00000 -0.05051 0.00000 137 4XY 0.00000 -0.07124 0.00000 -0.03549 0.00000 138 4XZ -0.31067 0.00000 0.01447 0.00000 -0.03872 139 4YZ -0.14331 0.00000 -0.24653 0.00000 0.09991 140 12 H 1S 0.00000 0.07873 0.00000 0.13604 0.00000 141 2S 0.00000 0.49022 0.00000 0.01620 0.00000 142 13 H 1S 0.00000 -0.04465 0.00000 0.23547 0.00000 143 2S 0.00000 -0.04163 0.00000 0.39448 0.00000 144 14 H 1S 0.00000 -0.22911 0.00000 -0.35549 0.00000 145 2S 0.00000 -0.34080 0.00000 -0.62045 0.00000 146 15 H 1S 0.00000 0.15384 0.00000 0.01345 0.00000 147 2S 0.00000 0.26110 0.00000 0.00580 0.00000 148 16 H 1S 0.00000 -0.46441 0.00000 -0.04589 0.00000 149 2S 0.00000 -0.44011 0.00000 0.07262 0.00000 150 17 H 1S 0.00000 -0.21269 0.00000 -0.46697 0.00000 151 2S 0.00000 -0.48746 0.00000 -0.63017 0.00000 152 18 H 1S 0.00000 0.09859 0.00000 -0.16409 0.00000 153 2S 0.00000 0.00804 0.00000 -0.10783 0.00000 154 19 H 1S -0.02088 0.31001 -0.05283 -0.31728 -0.10746 155 2S 0.02092 0.44791 0.14594 -0.35694 0.01498 101 102 103 104 105 V V V V V Eigenvalues -- 1.44225 1.44995 1.46680 1.48909 1.49754 1 1 C 1S 0.00000 0.02436 -0.01539 0.00000 0.00000 2 2S 0.00000 0.19412 -0.19385 0.00000 0.00000 3 2PX 0.00000 0.07022 -0.03789 0.00000 0.00000 4 2PY 0.00000 -0.04889 0.02194 0.00000 0.00000 5 2PZ 0.02724 0.00000 0.00000 -0.03173 0.00428 6 3S 0.00000 -1.64835 1.27001 0.00000 0.00000 7 3PX 0.00000 0.53426 -0.35029 0.00000 0.00000 8 3PY 0.00000 0.04845 0.06526 0.00000 0.00000 9 3PZ 0.06978 0.00000 0.00000 -0.01411 0.01301 10 4XX 0.00000 -0.03107 0.03426 0.00000 0.00000 11 4YY 0.00000 0.03920 -0.01324 0.00000 0.00000 12 4ZZ 0.00000 0.02098 -0.03458 0.00000 0.00000 13 4XY 0.00000 -0.05140 0.00813 0.00000 0.00000 14 4XZ 0.16701 0.00000 0.00000 -0.15916 0.03403 15 4YZ 0.10013 0.00000 0.00000 -0.08930 0.01769 16 2 H 1S 0.00000 0.10800 -0.06894 0.00000 0.00000 17 2S 0.00000 0.01781 -0.13972 0.00000 0.00000 18 3 H 1S -0.04586 0.06268 -0.04932 0.03609 -0.00790 19 2S -0.00675 0.08021 -0.06054 -0.00805 -0.00347 20 4 C 1S 0.00000 0.00136 0.00375 0.00000 0.00000 21 2S 0.00000 -0.16665 -0.03525 0.00000 0.00000 22 2PX 0.00000 -0.04424 0.14588 0.00000 0.00000 23 2PY 0.00000 -0.06506 0.03360 0.00000 0.00000 24 2PZ 0.03118 0.00000 0.00000 -0.00979 0.00824 25 3S 0.00000 -1.18522 -0.57262 0.00000 0.00000 26 3PX 0.00000 2.17034 -1.20549 0.00000 0.00000 27 3PY 0.00000 -0.23369 -0.52872 0.00000 0.00000 28 3PZ -0.03939 0.00000 0.00000 -0.03755 -0.00584 29 4XX 0.00000 -0.02656 0.02854 0.00000 0.00000 30 4YY 0.00000 0.01617 -0.03184 0.00000 0.00000 31 4ZZ 0.00000 0.01590 -0.00324 0.00000 0.00000 32 4XY 0.00000 0.05734 -0.01946 0.00000 0.00000 33 4XZ -0.19325 0.00000 0.00000 0.16097 -0.03571 34 4YZ -0.06260 0.00000 0.00000 0.02921 -0.03042 35 5 C 1S 0.00000 -0.00145 0.01432 0.00000 0.00000 36 2S 0.00000 -0.45632 0.20343 0.00000 0.00000 37 2PX 0.00000 0.26189 0.03230 0.00000 0.00000 38 2PY 0.00000 0.08100 0.01828 0.00000 0.00000 39 2PZ -0.07979 0.00000 0.00000 0.00984 -0.00006 40 3S 0.00000 -0.17966 -1.98061 0.00000 0.00000 41 3PX 0.00000 -0.00835 1.58327 0.00000 0.00000 42 3PY 0.00000 -3.25893 -0.28895 0.00000 0.00000 43 3PZ 0.08155 0.00000 0.00000 0.03656 0.03071 44 4XX 0.00000 -0.07580 -0.01309 0.00000 0.00000 45 4YY 0.00000 0.05658 0.03284 0.00000 0.00000 46 4ZZ 0.00000 0.02368 -0.01340 0.00000 0.00000 47 4XY 0.00000 0.04997 0.01924 0.00000 0.00000 48 4XZ -0.20326 0.00000 0.00000 0.02359 -0.05859 49 4YZ -0.11997 0.00000 0.00000 -0.00614 -0.01551 50 6 C 1S 0.00000 0.03961 -0.00859 0.00000 0.00000 51 2S 0.00000 0.68532 -0.08171 0.00000 0.00000 52 2PX 0.00000 -0.47103 -0.09854 0.00000 0.00000 53 2PY 0.00000 -0.25625 0.10771 0.00000 0.00000 54 2PZ 0.07286 0.00000 0.00000 0.00019 0.00969 55 3S 0.00000 -4.12427 1.01152 0.00000 0.00000 56 3PX 0.00000 4.54158 2.43394 0.00000 0.00000 57 3PY 0.00000 4.06888 1.34132 0.00000 0.00000 58 3PZ -0.09284 0.00000 0.00000 -0.00666 -0.17385 59 4XX 0.00000 -0.00646 -0.01431 0.00000 0.00000 60 4YY 0.00000 0.03594 0.00572 0.00000 0.00000 61 4ZZ 0.00000 0.00183 0.01122 0.00000 0.00000 62 4XY 0.00000 0.00865 -0.04129 0.00000 0.00000 63 4XZ 0.15304 0.00000 0.00000 -0.05434 0.10716 64 4YZ -0.06124 0.00000 0.00000 -0.43469 -0.02545 65 7 C 1S 0.00000 -0.00209 0.03522 0.00000 0.00000 66 2S 0.00000 -0.31503 0.73266 0.00000 0.00000 67 2PX 0.00000 0.07157 -0.00888 0.00000 0.00000 68 2PY 0.00000 0.07449 -0.28447 0.00000 0.00000 69 2PZ -0.01856 0.00000 0.00000 0.07486 0.07471 70 3S 0.00000 -0.88062 -3.41187 0.00000 0.00000 71 3PX 0.00000 -1.84432 0.99565 0.00000 0.00000 72 3PY 0.00000 -0.91733 2.55330 0.00000 0.00000 73 3PZ 0.01800 0.00000 0.00000 0.08842 0.05099 74 4XX 0.00000 -0.05857 0.01477 0.00000 0.00000 75 4YY 0.00000 0.01164 0.02244 0.00000 0.00000 76 4ZZ 0.00000 0.04354 -0.01096 0.00000 0.00000 77 4XY 0.00000 0.04697 -0.02482 0.00000 0.00000 78 4XZ -0.28247 0.00000 0.00000 -0.07176 0.32764 79 4YZ 0.01136 0.00000 0.00000 0.27618 0.04491 80 8 C 1S 0.00000 -0.01645 -0.03522 0.00000 0.00000 81 2S 0.00000 -0.43457 -0.78547 0.00000 0.00000 82 2PX 0.00000 -0.27550 -0.05613 0.00000 0.00000 83 2PY 0.00000 0.03552 0.25039 0.00000 0.00000 84 2PZ -0.09389 0.00000 0.00000 -0.08799 -0.01073 85 3S 0.00000 1.37222 2.73783 0.00000 0.00000 86 3PX 0.00000 0.58505 1.35303 0.00000 0.00000 87 3PY 0.00000 -1.49431 -3.35767 0.00000 0.00000 88 3PZ -0.04603 0.00000 0.00000 -0.08416 0.04257 89 4XX 0.00000 -0.06216 -0.02139 0.00000 0.00000 90 4YY 0.00000 0.01263 -0.04646 0.00000 0.00000 91 4ZZ 0.00000 0.04418 0.04549 0.00000 0.00000 92 4XY 0.00000 0.02114 -0.08083 0.00000 0.00000 93 4XZ 0.26257 0.00000 0.00000 -0.10841 -0.30459 94 4YZ -0.34437 0.00000 0.00000 -0.29301 -0.24221 95 9 C 1S 0.00000 0.02776 0.00356 0.00000 0.00000 96 2S 0.00000 0.59987 0.10018 0.00000 0.00000 97 2PX 0.00000 0.19881 0.00558 0.00000 0.00000 98 2PY 0.00000 -0.00361 -0.26734 0.00000 0.00000 99 2PZ -0.05186 0.00000 0.00000 0.00138 -0.16457 100 3S 0.00000 -2.16049 -0.33904 0.00000 0.00000 101 3PX 0.00000 -3.07445 -0.47618 0.00000 0.00000 102 3PY 0.00000 0.01383 -0.03462 0.00000 0.00000 103 3PZ 0.08041 0.00000 0.00000 0.00102 -0.03417 104 4XX 0.00000 -0.04786 -0.03771 0.00000 0.00000 105 4YY 0.00000 0.05693 0.02850 0.00000 0.00000 106 4ZZ 0.00000 0.01707 0.01609 0.00000 0.00000 107 4XY 0.00000 -0.00541 -0.11738 0.00000 0.00000 108 4XZ 0.34106 0.00000 0.00000 0.04340 0.54025 109 4YZ 0.00488 0.00000 0.00000 0.44363 -0.04675 110 10 C 1S 0.00000 -0.01417 0.02961 0.00000 0.00000 111 2S 0.00000 -0.26759 0.65795 0.00000 0.00000 112 2PX 0.00000 -0.23837 -0.01247 0.00000 0.00000 113 2PY 0.00000 0.06791 0.24761 0.00000 0.00000 114 2PZ -0.08712 0.00000 0.00000 0.08752 -0.00259 115 3S 0.00000 1.62109 -3.04155 0.00000 0.00000 116 3PX 0.00000 1.45786 -1.96105 0.00000 0.00000 117 3PY 0.00000 0.65793 -2.55114 0.00000 0.00000 118 3PZ -0.01614 0.00000 0.00000 0.08335 0.04785 119 4XX 0.00000 -0.09701 -0.05859 0.00000 0.00000 120 4YY 0.00000 0.02674 0.07315 0.00000 0.00000 121 4ZZ 0.00000 0.06079 0.00408 0.00000 0.00000 122 4XY 0.00000 -0.03171 -0.06538 0.00000 0.00000 123 4XZ 0.36690 0.00000 0.00000 0.04231 -0.24177 124 4YZ 0.21875 0.00000 0.00000 -0.31871 0.28030 125 11 C 1S 0.00000 -0.03275 -0.04293 0.00000 0.00000 126 2S 0.00000 -0.39692 -0.80020 0.00000 0.00000 127 2PX 0.00000 0.18794 0.04825 0.00000 0.00000 128 2PY 0.00000 0.05948 -0.24177 0.00000 0.00000 129 2PZ -0.02641 0.00000 0.00000 -0.07750 0.07410 130 3S 0.00000 4.18264 4.49630 0.00000 0.00000 131 3PX 0.00000 1.49693 -1.42999 0.00000 0.00000 132 3PY 0.00000 2.70323 4.01792 0.00000 0.00000 133 3PZ -0.02046 0.00000 0.00000 -0.08622 0.04159 134 4XX 0.00000 -0.05592 -0.07626 0.00000 0.00000 135 4YY 0.00000 0.00545 0.00835 0.00000 0.00000 136 4ZZ 0.00000 0.06161 0.04386 0.00000 0.00000 137 4XY 0.00000 0.09994 -0.01641 0.00000 0.00000 138 4XZ -0.28198 0.00000 0.00000 0.12791 0.31815 139 4YZ 0.10645 0.00000 0.00000 0.25568 -0.11104 140 12 H 1S 0.00000 0.03817 0.64046 0.00000 0.00000 141 2S 0.00000 0.63061 1.15754 0.00000 0.00000 142 13 H 1S 0.00000 0.24906 -0.46616 0.00000 0.00000 143 2S 0.00000 0.45645 -0.89784 0.00000 0.00000 144 14 H 1S 0.00000 -0.50759 -0.07609 0.00000 0.00000 145 2S 0.00000 -0.90337 -0.14368 0.00000 0.00000 146 15 H 1S 0.00000 0.24501 0.59969 0.00000 0.00000 147 2S 0.00000 0.46727 1.08214 0.00000 0.00000 148 16 H 1S 0.00000 0.43506 -0.35372 0.00000 0.00000 149 2S 0.00000 0.72621 -0.64887 0.00000 0.00000 150 17 H 1S 0.00000 0.56826 -0.03071 0.00000 0.00000 151 2S 0.00000 0.97841 -0.02252 0.00000 0.00000 152 18 H 1S 0.00000 0.33887 -0.12151 0.00000 0.00000 153 2S 0.00000 0.09040 -0.38215 0.00000 0.00000 154 19 H 1S 0.04586 0.06268 -0.04932 -0.03609 0.00790 155 2S 0.00675 0.08021 -0.06054 0.00805 0.00347 106 107 108 109 110 V V V V V Eigenvalues -- 1.51865 1.53973 1.61839 1.75906 1.78989 1 1 C 1S 0.00000 -0.03275 0.00000 0.02164 -0.01609 2 2S 0.00000 -0.47797 0.00000 0.26595 0.12121 3 2PX 0.00000 0.05912 0.00000 -0.01572 -0.11827 4 2PY 0.00000 -0.01390 0.00000 -0.05486 0.02625 5 2PZ -0.00939 0.00000 -0.04912 0.00000 0.00000 6 3S 0.00000 0.99139 0.00000 -1.09656 0.14968 7 3PX 0.00000 -0.24643 0.00000 0.40213 -0.00056 8 3PY 0.00000 0.29508 0.00000 0.50900 -0.14350 9 3PZ -0.00351 0.00000 -0.08775 0.00000 0.00000 10 4XX 0.00000 0.02285 0.00000 0.02372 -0.16212 11 4YY 0.00000 -0.09989 0.00000 0.21551 -0.00421 12 4ZZ 0.00000 0.04625 0.00000 -0.24019 0.16437 13 4XY 0.00000 0.09489 0.00000 -0.30486 0.18272 14 4XZ -0.05330 0.00000 -0.36893 0.00000 0.00000 15 4YZ -0.03013 0.00000 -0.13073 0.00000 0.00000 16 2 H 1S 0.00000 -0.11659 0.00000 0.02359 -0.08217 17 2S 0.00000 -0.20538 0.00000 -0.18728 0.11313 18 3 H 1S 0.01062 -0.10113 0.09113 0.12178 -0.06770 19 2S -0.00294 -0.07204 0.01357 0.13460 -0.00602 20 4 C 1S 0.00000 0.04444 0.00000 -0.01124 -0.00468 21 2S 0.00000 0.54404 0.00000 -0.14051 0.17658 22 2PX 0.00000 0.09731 0.00000 -0.05263 -0.01889 23 2PY 0.00000 -0.04132 0.00000 -0.05590 -0.04975 24 2PZ -0.00834 0.00000 -0.13371 0.00000 0.00000 25 3S 0.00000 -6.15161 0.00000 -0.23633 -0.00021 26 3PX 0.00000 2.14268 0.00000 0.88756 -0.29600 27 3PY 0.00000 -1.30879 0.00000 -1.18909 0.35557 28 3PZ -0.00819 0.00000 0.06130 0.00000 0.00000 29 4XX 0.00000 0.01346 0.00000 0.03236 -0.22732 30 4YY 0.00000 -0.03064 0.00000 0.17027 0.24169 31 4ZZ 0.00000 0.01969 0.00000 -0.24128 0.01249 32 4XY 0.00000 0.09474 0.00000 0.17389 0.02978 33 4XZ 0.04693 0.00000 0.23989 0.00000 0.00000 34 4YZ 0.01290 0.00000 0.60190 0.00000 0.00000 35 5 C 1S 0.00000 -0.07299 0.00000 -0.01173 0.01624 36 2S 0.00000 -1.15067 0.00000 -0.16694 -0.30778 37 2PX 0.00000 -0.09977 0.00000 0.16695 0.17059 38 2PY 0.00000 0.32879 0.00000 -0.02540 -0.02130 39 2PZ 0.00306 0.00000 -0.10061 0.00000 0.00000 40 3S 0.00000 9.12409 0.00000 0.52694 -0.84131 41 3PX 0.00000 -2.09450 0.00000 0.58872 -0.06005 42 3PY 0.00000 -5.31676 0.00000 -1.15687 0.14476 43 3PZ 0.00929 0.00000 -0.10551 0.00000 0.00000 44 4XX 0.00000 0.01237 0.00000 0.17640 0.35301 45 4YY 0.00000 -0.02329 0.00000 0.05771 -0.28755 46 4ZZ 0.00000 0.04504 0.00000 -0.29585 -0.13028 47 4XY 0.00000 0.02314 0.00000 0.03950 -0.06456 48 4XZ 0.00133 0.00000 0.01947 0.00000 0.00000 49 4YZ -0.01541 0.00000 -0.45341 0.00000 0.00000 50 6 C 1S 0.00000 0.03088 0.00000 -0.00426 0.00633 51 2S 0.00000 0.62401 0.00000 -0.24882 -0.16332 52 2PX 0.00000 0.44288 0.00000 -0.13932 -0.27812 53 2PY 0.00000 -0.34082 0.00000 -0.04951 0.07814 54 2PZ 0.00067 0.00000 0.00683 0.00000 0.00000 55 3S 0.00000 -3.40300 0.00000 -0.55256 0.12764 56 3PX 0.00000 -5.41167 0.00000 1.63761 1.22621 57 3PY 0.00000 6.08130 0.00000 1.36276 -0.21212 58 3PZ -0.00659 0.00000 0.20883 0.00000 0.00000 59 4XX 0.00000 0.01373 0.00000 0.19512 0.40159 60 4YY 0.00000 0.01036 0.00000 0.08345 -0.36816 61 4ZZ 0.00000 -0.02828 0.00000 -0.39365 -0.03370 62 4XY 0.00000 0.00817 0.00000 0.03113 -0.04294 63 4XZ -0.01062 0.00000 0.22549 0.00000 0.00000 64 4YZ -0.12976 0.00000 0.02410 0.00000 0.00000 65 7 C 1S 0.00000 0.03070 0.00000 -0.01417 -0.00710 66 2S 0.00000 0.22718 0.00000 -0.22293 0.13285 67 2PX 0.00000 -0.25214 0.00000 0.05320 0.10146 68 2PY 0.00000 0.15488 0.00000 0.05594 -0.07329 69 2PZ 0.11742 0.00000 -0.00826 0.00000 0.00000 70 3S 0.00000 -5.41291 0.00000 0.46993 0.75822 71 3PX 0.00000 1.74944 0.00000 -0.89227 -0.51721 72 3PY 0.00000 2.81664 0.00000 -0.08979 -0.10229 73 3PZ -0.04679 0.00000 -0.06602 0.00000 0.00000 74 4XX 0.00000 0.08515 0.00000 0.17383 -0.04154 75 4YY 0.00000 -0.07636 0.00000 0.10273 0.03631 76 4ZZ 0.00000 -0.03686 0.00000 -0.35287 0.07050 77 4XY 0.00000 0.02477 0.00000 0.07436 0.27365 78 4XZ 0.31460 0.00000 0.00159 0.00000 0.00000 79 4YZ 0.33948 0.00000 0.04927 0.00000 0.00000 80 8 C 1S 0.00000 -0.00913 0.00000 -0.00668 0.00241 81 2S 0.00000 -0.14044 0.00000 -0.10805 0.27166 82 2PX 0.00000 0.16191 0.00000 -0.05607 0.04070 83 2PY 0.00000 0.03072 0.00000 0.05846 -0.04581 84 2PZ 0.11132 0.00000 -0.00347 0.00000 0.00000 85 3S 0.00000 1.96110 0.00000 -0.80415 -0.96293 86 3PX 0.00000 0.48216 0.00000 -0.35532 -0.34977 87 3PY 0.00000 -0.55971 0.00000 0.40092 0.38237 88 3PZ -0.05506 0.00000 0.02172 0.00000 0.00000 89 4XX 0.00000 0.08937 0.00000 0.13399 -0.09179 90 4YY 0.00000 -0.02000 0.00000 0.08470 0.00502 91 4ZZ 0.00000 -0.06553 0.00000 -0.30590 0.12913 92 4XY 0.00000 -0.05022 0.00000 -0.05680 -0.13227 93 4XZ -0.23375 0.00000 0.06352 0.00000 0.00000 94 4YZ 0.37801 0.00000 -0.01274 0.00000 0.00000 95 9 C 1S 0.00000 -0.00741 0.00000 -0.01876 -0.00422 96 2S 0.00000 -0.17777 0.00000 -0.26145 0.07020 97 2PX 0.00000 -0.05572 0.00000 -0.05272 0.02452 98 2PY 0.00000 -0.05342 0.00000 0.03032 0.04146 99 2PZ -0.00250 0.00000 -0.00891 0.00000 0.00000 100 3S 0.00000 0.72109 0.00000 1.30923 0.36514 101 3PX 0.00000 0.75963 0.00000 0.60063 0.41617 102 3PY 0.00000 -0.39853 0.00000 -0.28485 -0.05859 103 3PZ 0.00081 0.00000 0.01336 0.00000 0.00000 104 4XX 0.00000 0.00669 0.00000 0.10233 0.02671 105 4YY 0.00000 0.01978 0.00000 0.11624 -0.13429 106 4ZZ 0.00000 -0.04085 0.00000 -0.29014 0.14301 107 4XY 0.00000 -0.05935 0.00000 -0.06519 -0.09597 108 4XZ -0.00214 0.00000 0.06058 0.00000 0.00000 109 4YZ -0.10037 0.00000 -0.06316 0.00000 0.00000 110 10 C 1S 0.00000 0.01417 0.00000 -0.00263 0.00316 111 2S 0.00000 0.39974 0.00000 0.01374 0.27300 112 2PX 0.00000 0.19194 0.00000 0.00897 0.11481 113 2PY 0.00000 0.05754 0.00000 -0.03733 -0.02248 114 2PZ -0.11289 0.00000 -0.03191 0.00000 0.00000 115 3S 0.00000 0.18831 0.00000 -0.98097 -1.08843 116 3PX 0.00000 -0.22804 0.00000 -0.45277 -0.61844 117 3PY 0.00000 -1.54373 0.00000 -0.90497 -0.12895 118 3PZ 0.05492 0.00000 0.02708 0.00000 0.00000 119 4XX 0.00000 0.01768 0.00000 0.04504 -0.15497 120 4YY 0.00000 0.04608 0.00000 0.15789 0.07615 121 4ZZ 0.00000 -0.06243 0.00000 -0.29323 0.12229 122 4XY 0.00000 -0.04114 0.00000 -0.02021 0.10175 123 4XZ 0.31460 0.00000 0.05244 0.00000 0.00000 124 4YZ 0.32598 0.00000 0.03312 0.00000 0.00000 125 11 C 1S 0.00000 -0.02071 0.00000 -0.02637 -0.00891 126 2S 0.00000 -0.23618 0.00000 -0.28327 0.12406 127 2PX 0.00000 -0.03645 0.00000 0.01462 0.07240 128 2PY 0.00000 -0.08436 0.00000 -0.08927 0.02452 129 2PZ -0.11604 0.00000 0.05056 0.00000 0.00000 130 3S 0.00000 2.45730 0.00000 2.33307 0.91470 131 3PX 0.00000 3.06066 0.00000 0.19822 -0.57685 132 3PY 0.00000 0.26436 0.00000 1.32150 0.21573 133 3PZ 0.05112 0.00000 -0.12367 0.00000 0.00000 134 4XX 0.00000 0.03632 0.00000 0.04826 -0.23325 135 4YY 0.00000 -0.03041 0.00000 0.17633 0.25224 136 4ZZ 0.00000 -0.01081 0.00000 -0.30149 0.05216 137 4XY 0.00000 0.05502 0.00000 0.02873 -0.11312 138 4XZ -0.22005 0.00000 -0.08605 0.00000 0.00000 139 4YZ 0.40025 0.00000 -0.23410 0.00000 0.00000 140 12 H 1S 0.00000 -0.43748 0.00000 -0.12053 -0.20428 141 2S 0.00000 -0.34765 0.00000 0.35715 0.09692 142 13 H 1S 0.00000 -0.29475 0.00000 -0.17401 -0.08394 143 2S 0.00000 -0.47869 0.00000 -0.31983 -0.04881 144 14 H 1S 0.00000 0.12701 0.00000 -0.05495 0.00153 145 2S 0.00000 0.25320 0.00000 0.06055 0.12369 146 15 H 1S 0.00000 -0.03813 0.00000 -0.12431 -0.09059 147 2S 0.00000 0.03727 0.00000 -0.16613 -0.07070 148 16 H 1S 0.00000 -0.35343 0.00000 -0.07868 -0.21037 149 2S 0.00000 -0.80404 0.00000 0.14491 0.15929 150 17 H 1S 0.00000 0.51670 0.00000 0.02190 0.21653 151 2S 0.00000 1.25966 0.00000 0.24056 -0.08780 152 18 H 1S 0.00000 0.50828 0.00000 -0.32265 -0.16326 153 2S 0.00000 0.22842 0.00000 -0.33032 0.21285 154 19 H 1S -0.01062 -0.10113 -0.09113 0.12178 -0.06770 155 2S 0.00294 -0.07204 -0.01357 0.13460 -0.00602 111 112 113 114 115 V V V V V Eigenvalues -- 1.80073 1.83209 1.88389 1.89555 1.90471 1 1 C 1S -0.00463 0.00545 0.00000 0.03125 0.01475 2 2S -0.19219 -0.11253 0.00000 0.05015 0.04379 3 2PX 0.03714 0.08812 0.00000 0.15435 0.05778 4 2PY -0.08959 -0.07948 0.00000 0.04001 0.01278 5 2PZ 0.00000 0.00000 0.02217 0.00000 0.00000 6 3S 0.53217 -0.23116 0.00000 -1.01951 -0.51815 7 3PX -0.16178 0.06106 0.00000 0.19824 0.10779 8 3PY 0.65651 0.46638 0.00000 -0.43475 -0.08195 9 3PZ 0.00000 0.00000 -0.37103 0.00000 0.00000 10 4XX 0.08901 0.05571 0.00000 0.23458 0.12443 11 4YY 0.18456 0.18889 0.00000 -0.24932 -0.08362 12 4ZZ -0.28018 -0.24320 0.00000 0.00443 -0.04713 13 4XY -0.44658 -0.42617 0.00000 0.20503 0.03783 14 4XZ 0.00000 0.00000 0.32725 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.29547 0.00000 0.00000 16 2 H 1S -0.02758 0.00538 0.00000 0.17777 0.07631 17 2S -0.31709 -0.16918 0.00000 0.19832 0.04617 18 3 H 1S 0.01409 0.03796 0.09383 0.12315 0.07078 19 2S 0.06202 0.06955 0.09594 -0.04636 -0.00132 20 4 C 1S 0.00884 0.00537 0.00000 -0.01279 -0.00414 21 2S 0.08495 -0.02032 0.00000 -0.48173 -0.16490 22 2PX 0.00519 -0.03736 0.00000 -0.10455 -0.07170 23 2PY 0.07733 0.00855 0.00000 -0.03109 -0.00582 24 2PZ 0.00000 0.00000 -0.00325 0.00000 0.00000 25 3S -1.46072 0.13364 0.00000 1.93512 0.25858 26 3PX 0.16226 0.57790 0.00000 0.38394 0.41800 27 3PY -1.59715 -0.69043 0.00000 1.02583 0.11874 28 3PZ 0.00000 0.00000 0.43797 0.00000 0.00000 29 4XX 0.14672 0.11000 0.00000 0.27548 0.12917 30 4YY -0.01867 -0.01307 0.00000 -0.17420 -0.09995 31 4ZZ -0.10813 -0.11395 0.00000 -0.13098 -0.04327 32 4XY 0.25626 0.13737 0.00000 -0.13701 -0.05095 33 4XZ 0.00000 0.00000 0.15618 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.28043 0.00000 0.00000 35 5 C 1S -0.01598 -0.01841 0.00000 0.00642 0.00035 36 2S -0.17009 -0.04699 0.00000 -0.12810 0.25199 37 2PX 0.19627 0.07060 0.00000 0.18460 -0.17359 38 2PY -0.03953 -0.10541 0.00000 0.02444 0.05269 39 2PZ 0.00000 0.00000 0.03078 0.00000 0.00000 40 3S 2.14554 2.35233 0.00000 -3.11324 1.03376 41 3PX 0.03522 -1.03578 0.00000 0.35387 -0.27900 42 3PY -1.23370 0.32638 0.00000 0.77975 -0.15533 43 3PZ 0.00000 0.00000 -0.53822 0.00000 0.00000 44 4XX 0.03516 -0.15189 0.00000 -0.08308 -0.08927 45 4YY 0.00113 0.04133 0.00000 0.26815 0.08924 46 4ZZ 0.01604 0.14871 0.00000 -0.18534 -0.00818 47 4XY 0.18655 -0.08563 0.00000 0.05962 0.04151 48 4XZ 0.00000 0.00000 0.47838 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.48224 0.00000 0.00000 50 6 C 1S 0.01351 0.01561 0.00000 0.04235 -0.04544 51 2S 0.36020 0.42719 0.00000 0.79551 -0.31287 52 2PX 0.05583 0.22730 0.00000 -0.18183 0.05835 53 2PY -0.31537 0.29439 0.00000 0.07411 -0.00694 54 2PZ 0.00000 0.00000 0.02185 0.00000 0.00000 55 3S -1.54008 -1.65396 0.00000 -7.48037 5.01282 56 3PX -0.01784 -1.99697 0.00000 6.19819 -3.95390 57 3PY 2.48530 -1.44367 0.00000 -1.19795 0.46221 58 3PZ 0.00000 0.00000 0.68880 0.00000 0.00000 59 4XX 0.04680 -0.04583 0.00000 0.00935 -0.10002 60 4YY -0.12793 -0.09616 0.00000 -0.00383 0.00044 61 4ZZ 0.09664 0.18397 0.00000 -0.08127 0.17538 62 4XY -0.27894 0.22606 0.00000 0.02308 0.02469 63 4XZ 0.00000 0.00000 0.17301 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.02420 0.00000 0.00000 65 7 C 1S 0.00626 -0.00092 0.00000 -0.06039 0.03264 66 2S 0.07176 -0.06225 0.00000 -0.87057 0.73864 67 2PX -0.13130 0.15194 0.00000 0.05631 -0.13686 68 2PY 0.09529 -0.08049 0.00000 0.07217 0.01457 69 2PZ 0.00000 0.00000 0.02710 0.00000 0.00000 70 3S -0.79540 0.94179 0.00000 8.74037 -5.97369 71 3PX -0.45117 0.50257 0.00000 -3.46288 2.59375 72 3PY 0.37463 -0.18689 0.00000 -4.43059 2.80194 73 3PZ 0.00000 0.00000 -0.31821 0.00000 0.00000 74 4XX -0.21007 0.12486 0.00000 0.01992 0.01137 75 4YY 0.18610 -0.26748 0.00000 0.04563 -0.02032 76 4ZZ 0.07504 0.18771 0.00000 0.04618 -0.06968 77 4XY 0.02446 0.12149 0.00000 0.13920 0.12609 78 4XZ 0.00000 0.00000 -0.01052 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.43497 0.00000 0.00000 80 8 C 1S 0.00711 0.01086 0.00000 0.05592 -0.05027 81 2S 0.15642 0.28048 0.00000 0.96313 -0.65566 82 2PX 0.16167 -0.06581 0.00000 -0.05194 -0.14898 83 2PY 0.04437 -0.13368 0.00000 -0.04375 0.06746 84 2PZ 0.00000 0.00000 -0.02796 0.00000 0.00000 85 3S -0.86230 -0.23639 0.00000 -8.42109 6.33827 86 3PX -0.46844 0.08108 0.00000 -2.17614 1.71681 87 3PY 0.17140 0.60108 0.00000 4.95951 -3.16424 88 3PZ 0.00000 0.00000 0.07225 0.00000 0.00000 89 4XX -0.20029 0.11484 0.00000 -0.08944 -0.12585 90 4YY 0.11137 -0.18771 0.00000 0.09630 0.31456 91 4ZZ 0.12160 0.12198 0.00000 -0.08315 -0.09864 92 4XY 0.10341 -0.22435 0.00000 -0.14740 -0.28483 93 4XZ 0.00000 0.00000 0.12087 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.01915 0.00000 0.00000 95 9 C 1S -0.00566 0.00471 0.00000 -0.05710 0.02772 96 2S -0.02387 0.07827 0.00000 -0.79843 0.70352 97 2PX 0.00525 0.06241 0.00000 -0.04121 -0.02622 98 2PY -0.16748 0.20296 0.00000 0.05204 0.00802 99 2PZ 0.00000 0.00000 0.00804 0.00000 0.00000 100 3S 1.06788 0.11609 0.00000 8.16748 -5.40106 101 3PX 0.77929 0.07262 0.00000 4.93829 -4.01484 102 3PY -0.12404 -0.22128 0.00000 -0.69152 0.42761 103 3PZ 0.00000 0.00000 0.01688 0.00000 0.00000 104 4XX 0.03507 -0.08741 0.00000 0.19580 0.46925 105 4YY -0.13272 -0.00610 0.00000 -0.13633 -0.27000 106 4ZZ 0.14629 0.13968 0.00000 0.07259 -0.23651 107 4XY 0.17563 -0.27423 0.00000 -0.06166 -0.09598 108 4XZ 0.00000 0.00000 0.13780 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00897 0.00000 0.00000 110 10 C 1S 0.01437 0.00485 0.00000 0.05304 -0.05041 111 2S 0.41297 -0.01851 0.00000 0.92357 -0.64778 112 2PX 0.01726 0.13101 0.00000 -0.01230 -0.15898 113 2PY 0.12298 -0.09336 0.00000 0.06817 -0.01758 114 2PZ 0.00000 0.00000 -0.01769 0.00000 0.00000 115 3S -1.20510 0.42534 0.00000 -8.02524 6.35370 116 3PX -0.38410 0.14671 0.00000 -2.88030 2.47887 117 3PY -1.23121 0.23453 0.00000 -4.19080 2.62983 118 3PZ 0.00000 0.00000 0.07368 0.00000 0.00000 119 4XX 0.10382 -0.27568 0.00000 -0.06257 0.01422 120 4YY -0.19496 0.16239 0.00000 0.01013 0.16018 121 4ZZ 0.12583 0.14699 0.00000 -0.02867 -0.08562 122 4XY 0.12555 -0.08599 0.00000 0.09599 0.34859 123 4XZ 0.00000 0.00000 0.09130 0.00000 0.00000 124 4YZ 0.00000 0.00000 -0.05640 0.00000 0.00000 125 11 C 1S -0.01514 0.01576 0.00000 -0.05289 0.03441 126 2S -0.03237 0.22243 0.00000 -0.79136 0.74023 127 2PX 0.16637 -0.22552 0.00000 -0.06724 -0.14895 128 2PY 0.06733 -0.04417 0.00000 -0.04787 0.01721 129 2PZ 0.00000 0.00000 0.03206 0.00000 0.00000 130 3S 2.22372 -1.79892 0.00000 7.70811 -6.05876 131 3PX 0.59908 0.35168 0.00000 -2.01012 1.93625 132 3PY 0.90985 -0.53455 0.00000 4.79275 -3.34696 133 3PZ 0.00000 0.00000 -0.30646 0.00000 0.00000 134 4XX -0.02099 -0.15326 0.00000 -0.03731 -0.03849 135 4YY -0.10431 0.05649 0.00000 0.02744 0.00821 136 4ZZ 0.18597 0.14130 0.00000 0.10622 -0.05350 137 4XY -0.22953 0.19484 0.00000 -0.04264 -0.10905 138 4XZ 0.00000 0.00000 -0.07032 0.00000 0.00000 139 4YZ 0.00000 0.00000 -0.30108 0.00000 0.00000 140 12 H 1S -0.14071 0.01339 0.00000 0.35048 -0.33335 141 2S 0.18209 0.05076 0.00000 1.22387 -0.83136 142 13 H 1S -0.15935 0.06444 0.00000 -0.40949 -0.12771 143 2S -0.29941 0.06094 0.00000 -1.10978 0.80498 144 14 H 1S 0.06469 0.03288 0.00000 0.15602 -0.73954 145 2S 0.21311 0.05154 0.00000 1.11826 -0.87443 146 15 H 1S -0.01042 -0.08461 0.00000 -0.52122 -0.15138 147 2S -0.03652 -0.13084 0.00000 -1.17143 0.81298 148 16 H 1S -0.03152 -0.05524 0.00000 0.28562 -0.34553 149 2S 0.04746 -0.15746 0.00000 1.29227 -0.83920 150 17 H 1S -0.09122 -0.05146 0.00000 -0.21008 -0.05412 151 2S 0.27986 -0.04745 0.00000 -0.06900 0.04361 152 18 H 1S -0.29556 -0.11951 0.00000 0.25847 0.11359 153 2S -0.48439 -0.26852 0.00000 0.13445 0.02738 154 19 H 1S 0.01409 0.03796 -0.09383 0.12315 0.07078 155 2S 0.06202 0.06955 -0.09594 -0.04636 -0.00132 116 117 118 119 120 V V V V V Eigenvalues -- 1.94279 1.98426 2.00851 2.01976 2.05361 1 1 C 1S -0.03135 0.01112 -0.01599 0.00000 -0.00421 2 2S -0.02874 0.03298 -0.08088 0.00000 -0.06350 3 2PX -0.17281 0.04983 -0.06894 0.00000 -0.00981 4 2PY -0.01024 0.00200 -0.02908 0.00000 0.00022 5 2PZ 0.00000 0.00000 0.00000 0.02850 0.00000 6 3S 1.17444 -0.48316 0.86298 0.00000 0.38429 7 3PX -0.19030 0.10578 -0.21802 0.00000 -0.13109 8 3PY 0.34922 -0.13378 -0.05350 0.00000 -0.04837 9 3PZ 0.00000 0.00000 0.00000 0.58749 0.00000 10 4XX -0.34128 0.10488 -0.09847 0.00000 0.03122 11 4YY 0.33836 -0.10663 -0.13781 0.00000 -0.04078 12 4ZZ 0.03061 -0.00344 0.23751 0.00000 0.01359 13 4XY -0.15858 0.02863 0.00084 0.00000 -0.02380 14 4XZ 0.00000 0.00000 0.00000 -0.21745 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.56176 0.00000 16 2 H 1S -0.24383 0.09483 0.07772 0.00000 0.02498 17 2S -0.19346 0.06712 -0.08014 0.00000 -0.02922 18 3 H 1S -0.14326 0.04190 -0.14962 -0.30027 -0.02867 19 2S 0.03624 -0.00761 -0.02582 -0.11679 -0.02001 20 4 C 1S 0.01788 -0.00779 0.01904 0.00000 0.00812 21 2S 0.48903 -0.15714 0.41378 0.00000 0.05793 22 2PX 0.23447 -0.10938 -0.03901 0.00000 -0.00583 23 2PY 0.03622 0.01417 0.21749 0.00000 0.04392 24 2PZ 0.00000 0.00000 0.00000 -0.01966 0.00000 25 3S -1.50627 0.82171 -0.65109 0.00000 0.10427 26 3PX -0.86441 0.27665 -0.71638 0.00000 -0.44564 27 3PY -0.84082 0.33084 -0.45637 0.00000 0.03974 28 3PZ 0.00000 0.00000 0.00000 -0.36247 0.00000 29 4XX -0.36441 0.09124 -0.03589 0.00000 0.01347 30 4YY 0.12327 -0.04389 -0.12856 0.00000 -0.12663 31 4ZZ 0.25688 -0.04340 0.30135 0.00000 0.13362 32 4XY -0.03948 -0.00111 0.21266 0.00000 -0.02641 33 4XZ 0.00000 0.00000 0.00000 -0.41444 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.36026 0.00000 35 5 C 1S 0.00689 0.00060 0.01807 0.00000 0.01440 36 2S 0.09027 0.02072 0.25961 0.00000 0.19304 37 2PX -0.09718 0.03929 0.00267 0.00000 0.05219 38 2PY -0.05482 -0.02731 -0.07737 0.00000 -0.05289 39 2PZ 0.00000 0.00000 0.00000 0.03389 0.00000 40 3S -0.93636 -0.31974 -1.22655 0.00000 -1.41601 41 3PX 1.33061 -0.34481 0.92446 0.00000 0.61768 42 3PY -0.22538 0.27581 0.38990 0.00000 0.48106 43 3PZ 0.00000 0.00000 0.00000 0.03108 0.00000 44 4XX -0.13482 -0.00039 0.14852 0.00000 -0.08108 45 4YY -0.12393 0.04614 -0.18322 0.00000 -0.02882 46 4ZZ 0.29788 -0.05800 0.14752 0.00000 0.10784 47 4XY -0.20982 0.09682 0.39006 0.00000 0.01322 48 4XZ 0.00000 0.00000 0.00000 0.39374 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.14628 0.00000 50 6 C 1S 0.03295 -0.00362 0.00958 0.00000 -0.01183 51 2S 0.65612 -0.04277 0.04322 0.00000 0.37879 52 2PX -0.14157 -0.02281 -0.14717 0.00000 -0.26697 53 2PY 0.00392 -0.22060 -0.03298 0.00000 0.07093 54 2PZ 0.00000 0.00000 0.00000 0.06014 0.00000 55 3S -4.45734 0.18322 -0.57455 0.00000 0.19803 56 3PX 3.80523 -0.07440 1.90786 0.00000 1.44217 57 3PY -0.70332 0.79033 0.46714 0.00000 -0.62298 58 3PZ 0.00000 0.00000 0.00000 0.36183 0.00000 59 4XX -0.18356 0.02311 -0.14677 0.00000 0.06005 60 4YY 0.07737 -0.00273 0.07927 0.00000 -0.03864 61 4ZZ 0.07001 -0.01394 0.05284 0.00000 0.09008 62 4XY 0.09617 -0.06108 -0.38704 0.00000 -0.01161 63 4XZ 0.00000 0.00000 0.00000 -0.18305 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.01369 0.00000 65 7 C 1S -0.02987 0.00881 -0.00792 0.00000 -0.00728 66 2S -0.37556 0.02554 -0.51104 0.00000 -0.27679 67 2PX -0.12300 0.09843 0.09847 0.00000 0.23162 68 2PY -0.02305 -0.12364 0.22865 0.00000 0.03213 69 2PZ 0.00000 0.00000 0.00000 0.00520 0.00000 70 3S 4.35016 -0.64617 1.38670 0.00000 1.04526 71 3PX -1.13981 -0.69033 -0.98806 0.00000 -0.54381 72 3PY -2.71137 0.15944 -0.94684 0.00000 -0.21318 73 3PZ 0.00000 0.00000 0.00000 -0.20447 0.00000 74 4XX 0.02656 -0.03384 0.01246 0.00000 0.34809 75 4YY -0.13805 -0.18561 0.13653 0.00000 -0.21783 76 4ZZ 0.16352 0.15839 -0.21594 0.00000 -0.16894 77 4XY -0.11019 -0.35525 0.01908 0.00000 0.33576 78 4XZ 0.00000 0.00000 0.00000 0.00066 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.31704 0.00000 80 8 C 1S 0.02549 0.00731 -0.00495 0.00000 0.00004 81 2S 0.40830 0.20247 0.14758 0.00000 -0.21934 82 2PX -0.09838 -0.06283 -0.09322 0.00000 -0.07260 83 2PY -0.01885 -0.22334 -0.10158 0.00000 0.13497 84 2PZ 0.00000 0.00000 0.00000 -0.01570 0.00000 85 3S -4.08459 -0.82119 -1.25436 0.00000 -0.12060 86 3PX -0.52991 0.23679 -0.27355 0.00000 0.06993 87 3PY 2.81758 -0.09383 0.73249 0.00000 -0.05720 88 3PZ 0.00000 0.00000 0.00000 0.01333 0.00000 89 4XX -0.06028 0.19097 0.20439 0.00000 0.24828 90 4YY 0.08912 -0.45966 -0.07436 0.00000 -0.21789 91 4ZZ -0.11008 0.25103 -0.11924 0.00000 -0.09772 92 4XY -0.03230 0.25384 -0.13724 0.00000 -0.32601 93 4XZ 0.00000 0.00000 0.00000 0.10111 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.08928 0.00000 95 9 C 1S -0.03892 0.00265 -0.01336 0.00000 -0.00384 96 2S -0.52133 0.04943 -0.23705 0.00000 0.46104 97 2PX -0.08994 -0.00060 -0.06206 0.00000 0.33015 98 2PY -0.06856 -0.16999 0.09923 0.00000 -0.02473 99 2PZ 0.00000 0.00000 0.00000 0.01113 0.00000 100 3S 4.90228 -0.27929 1.35001 0.00000 -0.53316 101 3PX 2.68863 -0.07001 0.67646 0.00000 -0.21481 102 3PY 0.02341 0.48140 -0.47640 0.00000 0.04862 103 3PZ 0.00000 0.00000 0.00000 0.07916 0.00000 104 4XX 0.32671 -0.07223 0.05356 0.00000 -0.31753 105 4YY -0.13008 0.04292 0.06956 0.00000 0.19570 106 4ZZ -0.12052 0.02905 -0.12073 0.00000 0.19377 107 4XY 0.01396 -0.16504 -0.35546 0.00000 0.07304 108 4XZ 0.00000 0.00000 0.00000 0.20068 0.00000 109 4YZ 0.00000 0.00000 0.00000 -0.03328 0.00000 110 10 C 1S 0.02195 -0.00771 0.00952 0.00000 -0.00052 111 2S 0.38966 -0.22612 -0.07372 0.00000 -0.21561 112 2PX -0.14938 0.02677 -0.03085 0.00000 -0.09816 113 2PY 0.02372 -0.23810 -0.12899 0.00000 -0.10530 114 2PZ 0.00000 0.00000 0.00000 -0.01782 0.00000 115 3S -4.35557 1.10262 -0.95908 0.00000 -0.18234 116 3PX -1.72097 -0.18878 -0.22956 0.00000 0.05273 117 3PY -2.48364 0.23181 -0.56705 0.00000 0.17447 118 3PZ 0.00000 0.00000 0.00000 0.01382 0.00000 119 4XX 0.09574 -0.05266 -0.20832 0.00000 0.35466 120 4YY 0.07635 0.29370 0.21539 0.00000 -0.33831 121 4ZZ -0.23136 -0.21234 -0.07994 0.00000 -0.08509 122 4XY 0.24934 0.38529 -0.02652 0.00000 0.13582 123 4XZ 0.00000 0.00000 0.00000 0.10271 0.00000 124 4YZ 0.00000 0.00000 0.00000 -0.10259 0.00000 125 11 C 1S -0.03412 -0.00601 -0.00783 0.00000 -0.00506 126 2S -0.62275 0.02321 0.27606 0.00000 -0.27919 127 2PX -0.02473 -0.09761 -0.05033 0.00000 0.21464 128 2PY -0.13610 -0.09848 0.28537 0.00000 -0.08014 129 2PZ 0.00000 0.00000 0.00000 -0.00813 0.00000 130 3S 4.77293 0.28527 1.15638 0.00000 0.58207 131 3PX -1.35533 0.65387 0.02462 0.00000 -0.77163 132 3PY 3.09521 -0.28664 0.68205 0.00000 0.11469 133 3PZ 0.00000 0.00000 0.00000 -0.20523 0.00000 134 4XX 0.07213 -0.11373 0.05166 0.00000 0.18593 135 4YY 0.03761 0.34638 -0.22096 0.00000 -0.05776 136 4ZZ -0.06162 -0.17527 0.25906 0.00000 -0.16914 137 4XY -0.09658 -0.30703 0.05476 0.00000 -0.42425 138 4XZ 0.00000 0.00000 0.00000 -0.08466 0.00000 139 4YZ 0.00000 0.00000 0.00000 -0.37085 0.00000 140 12 H 1S 0.19031 -0.49369 0.24087 0.00000 -0.15490 141 2S 0.78381 -0.03641 0.07613 0.00000 0.08179 142 13 H 1S -0.47088 -0.46169 -0.09614 0.00000 0.00571 143 2S -0.64232 0.05474 -0.13773 0.00000 0.05545 144 14 H 1S -0.11954 0.02867 -0.06536 0.00000 0.29010 145 2S 0.60940 -0.03081 0.17362 0.00000 -0.08954 146 15 H 1S -0.29269 0.50989 -0.07108 0.00000 -0.04142 147 2S -0.63707 0.00257 -0.14102 0.00000 0.03040 148 16 H 1S 0.33182 0.43952 0.02683 0.00000 -0.20204 149 2S 0.63423 0.00795 0.35330 0.00000 0.13621 150 17 H 1S 0.22017 -0.11937 -0.21651 0.00000 -0.02712 151 2S -0.17580 0.06765 -0.11626 0.00000 -0.13265 152 18 H 1S -0.10821 0.05433 -0.07877 0.00000 0.04119 153 2S -0.27370 0.02295 -0.18249 0.00000 -0.04491 154 19 H 1S -0.14326 0.04190 -0.14962 0.30027 -0.02867 155 2S 0.03624 -0.00761 -0.02582 0.11679 -0.02001 121 122 123 124 125 V V V V V Eigenvalues -- 2.10449 2.14556 2.14964 2.17106 2.20545 1 1 C 1S 0.00140 0.00000 0.00497 -0.00644 0.00000 2 2S -0.10568 0.00000 0.02526 -0.07720 0.00000 3 2PX 0.04474 0.00000 0.02414 -0.02412 0.00000 4 2PY -0.06872 0.00000 0.05493 -0.03387 0.00000 5 2PZ 0.00000 0.00751 0.00000 0.00000 -0.06961 6 3S 0.05707 0.00000 -0.22443 0.40634 0.00000 7 3PX -0.14816 0.00000 0.02126 -0.17773 0.00000 8 3PY -0.31188 0.00000 0.09606 -0.04709 0.00000 9 3PZ 0.00000 0.07966 0.00000 0.00000 -0.27741 10 4XX 0.25378 0.00000 0.05785 0.13982 0.00000 11 4YY -0.51610 0.00000 0.24150 -0.25306 0.00000 12 4ZZ 0.25123 0.00000 -0.29700 0.10946 0.00000 13 4XY -0.08978 0.00000 0.14639 -0.11036 0.00000 14 4XZ 0.00000 -0.03823 0.00000 0.00000 -0.14072 15 4YZ 0.00000 -0.08884 0.00000 0.00000 0.48744 16 2 H 1S 0.38570 0.00000 -0.23541 0.18628 0.00000 17 2S 0.03779 0.00000 0.08162 -0.08085 0.00000 18 3 H 1S -0.09726 -0.04567 0.15039 -0.07192 0.31751 19 2S -0.03551 -0.01222 -0.00021 -0.01113 -0.01257 20 4 C 1S 0.01138 0.00000 -0.01383 0.01434 0.00000 21 2S -0.08144 0.00000 -0.20394 -0.02363 0.00000 22 2PX -0.23857 0.00000 -0.00771 -0.02142 0.00000 23 2PY 0.00513 0.00000 -0.00872 -0.05149 0.00000 24 2PZ 0.00000 0.00885 0.00000 0.00000 -0.02745 25 3S 0.72341 0.00000 0.48580 -0.80643 0.00000 26 3PX -0.09903 0.00000 0.00995 -0.13978 0.00000 27 3PY 0.19576 0.00000 0.32432 -0.42315 0.00000 28 3PZ 0.00000 -0.03954 0.00000 0.00000 0.01040 29 4XX 0.16313 0.00000 0.00419 0.02532 0.00000 30 4YY -0.06394 0.00000 0.09725 -0.08484 0.00000 31 4ZZ -0.02160 0.00000 -0.12763 0.06705 0.00000 32 4XY 0.37449 0.00000 -0.24716 0.17170 0.00000 33 4XZ 0.00000 -0.09137 0.00000 0.00000 0.23886 34 4YZ 0.00000 0.05528 0.00000 0.00000 -0.20894 35 5 C 1S 0.02278 0.00000 0.00653 0.00637 0.00000 36 2S 0.27886 0.00000 -0.10648 0.10792 0.00000 37 2PX 0.07582 0.00000 -0.01079 0.05865 0.00000 38 2PY -0.23289 0.00000 0.14735 -0.11749 0.00000 39 2PZ 0.00000 -0.02169 0.00000 0.00000 0.06938 40 3S -1.49978 0.00000 -0.71154 -0.22953 0.00000 41 3PX 0.05664 0.00000 -0.03031 0.59707 0.00000 42 3PY 0.76956 0.00000 -0.17980 -0.66377 0.00000 43 3PZ 0.00000 0.00900 0.00000 0.00000 0.13603 44 4XX 0.19644 0.00000 -0.07953 0.03811 0.00000 45 4YY -0.36468 0.00000 0.03596 -0.10499 0.00000 46 4ZZ 0.26412 0.00000 -0.01932 0.11013 0.00000 47 4XY -0.02094 0.00000 -0.08708 -0.09070 0.00000 48 4XZ 0.00000 -0.01906 0.00000 0.00000 -0.19682 49 4YZ 0.00000 0.02476 0.00000 0.00000 -0.23620 50 6 C 1S 0.02651 0.00000 0.02864 -0.01322 0.00000 51 2S 0.20789 0.00000 0.44357 -0.20195 0.00000 52 2PX -0.21237 0.00000 -0.13591 0.03804 0.00000 53 2PY 0.13243 0.00000 -0.01780 0.09102 0.00000 54 2PZ 0.00000 -0.00535 0.00000 0.00000 0.01888 55 3S -1.17659 0.00000 -0.93633 0.45038 0.00000 56 3PX 1.51896 0.00000 0.97583 0.67504 0.00000 57 3PY -0.77896 0.00000 0.21168 1.32567 0.00000 58 3PZ 0.00000 -0.01785 0.00000 0.00000 -0.06507 59 4XX 0.02362 0.00000 0.02908 0.02794 0.00000 60 4YY -0.26425 0.00000 -0.36611 0.12396 0.00000 61 4ZZ 0.24476 0.00000 0.41144 -0.19503 0.00000 62 4XY 0.20105 0.00000 -0.18647 -0.05246 0.00000 63 4XZ 0.00000 0.06909 0.00000 0.00000 -0.42546 64 4YZ 0.00000 0.37087 0.00000 0.00000 -0.04537 65 7 C 1S 0.00033 0.00000 0.01849 0.02164 0.00000 66 2S 0.19069 0.00000 0.20402 0.27621 0.00000 67 2PX 0.04612 0.00000 0.09405 -0.27885 0.00000 68 2PY -0.25102 0.00000 -0.13163 0.09020 0.00000 69 2PZ 0.00000 -0.04072 0.00000 0.00000 -0.02073 70 3S 1.02795 0.00000 -0.07320 -0.80208 0.00000 71 3PX -0.30526 0.00000 0.26911 -0.16124 0.00000 72 3PY -0.53930 0.00000 -0.04493 0.49539 0.00000 73 3PZ 0.00000 -0.27189 0.00000 0.00000 0.04387 74 4XX 0.07654 0.00000 -0.28313 -0.24728 0.00000 75 4YY -0.22874 0.00000 0.09439 0.09324 0.00000 76 4ZZ 0.22927 0.00000 0.24176 0.21352 0.00000 77 4XY -0.05670 0.00000 0.20945 0.17340 0.00000 78 4XZ 0.00000 0.40852 0.00000 0.00000 0.02640 79 4YZ 0.00000 0.31715 0.00000 0.00000 0.07843 80 8 C 1S -0.00431 0.00000 -0.00410 0.03567 0.00000 81 2S -0.23754 0.00000 0.08850 0.53578 0.00000 82 2PX 0.01427 0.00000 0.27822 0.12889 0.00000 83 2PY 0.18860 0.00000 0.04262 -0.16980 0.00000 84 2PZ 0.00000 0.03295 0.00000 0.00000 0.00390 85 3S -0.68245 0.00000 -0.28017 -0.82626 0.00000 86 3PX -0.05335 0.00000 0.11363 -0.29233 0.00000 87 3PY 0.31956 0.00000 0.25510 0.52450 0.00000 88 3PZ 0.00000 0.27327 0.00000 0.00000 -0.18709 89 4XX 0.00726 0.00000 0.07822 -0.35833 0.00000 90 4YY 0.13918 0.00000 -0.03849 -0.06218 0.00000 91 4ZZ -0.24652 0.00000 -0.02155 0.55016 0.00000 92 4XY 0.12775 0.00000 0.06494 -0.16060 0.00000 93 4XZ 0.00000 0.34898 0.00000 0.00000 0.09723 94 4YZ 0.00000 -0.39721 0.00000 0.00000 0.31066 95 9 C 1S -0.02395 0.00000 -0.03163 0.00947 0.00000 96 2S -0.41464 0.00000 -0.47079 0.12230 0.00000 97 2PX -0.14259 0.00000 -0.14091 0.06954 0.00000 98 2PY -0.02550 0.00000 0.12213 0.27965 0.00000 99 2PZ 0.00000 -0.00174 0.00000 0.00000 0.04409 100 3S 1.33423 0.00000 0.93461 -0.11618 0.00000 101 3PX 0.85279 0.00000 0.74283 -0.14061 0.00000 102 3PY 0.04578 0.00000 -0.11901 0.07914 0.00000 103 3PZ 0.00000 -0.00954 0.00000 0.00000 0.33828 104 4XX 0.11250 0.00000 -0.07337 -0.00449 0.00000 105 4YY 0.13815 0.00000 0.40566 -0.10523 0.00000 106 4ZZ -0.29907 0.00000 -0.42215 0.13186 0.00000 107 4XY 0.23794 0.00000 -0.11330 -0.14778 0.00000 108 4XZ 0.00000 -0.05259 0.00000 0.00000 0.52900 109 4YZ 0.00000 -0.27851 0.00000 0.00000 -0.20295 110 10 C 1S -0.00785 0.00000 -0.02226 -0.02838 0.00000 111 2S 0.07499 0.00000 -0.42837 -0.41091 0.00000 112 2PX 0.09158 0.00000 0.02832 -0.28463 0.00000 113 2PY 0.00465 0.00000 -0.26935 0.00322 0.00000 114 2PZ 0.00000 -0.03060 0.00000 0.00000 -0.03774 115 3S -0.70299 0.00000 0.13418 0.45840 0.00000 116 3PX -0.10765 0.00000 0.20726 0.15938 0.00000 117 3PY -0.51961 0.00000 0.17573 0.28155 0.00000 118 3PZ 0.00000 -0.26607 0.00000 0.00000 -0.26393 119 4XX 0.13794 0.00000 0.11082 0.18510 0.00000 120 4YY -0.02032 0.00000 0.18187 0.12632 0.00000 121 4ZZ -0.11812 0.00000 -0.41007 -0.42592 0.00000 122 4XY -0.08766 0.00000 -0.17212 -0.15197 0.00000 123 4XZ 0.00000 -0.43422 0.00000 0.00000 -0.02784 124 4YZ 0.00000 -0.28080 0.00000 0.00000 -0.48294 125 11 C 1S 0.00113 0.00000 0.00204 -0.03967 0.00000 126 2S -0.16849 0.00000 0.15214 -0.48653 0.00000 127 2PX 0.08040 0.00000 0.24577 0.14190 0.00000 128 2PY -0.03802 0.00000 0.20565 -0.08198 0.00000 129 2PZ 0.00000 0.04160 0.00000 0.00000 -0.03195 130 3S 0.71367 0.00000 0.32640 1.53580 0.00000 131 3PX -0.06404 0.00000 0.00947 0.03932 0.00000 132 3PY 0.73738 0.00000 0.17270 0.99293 0.00000 133 3PZ 0.00000 0.29242 0.00000 0.00000 0.06177 134 4XX -0.13930 0.00000 0.03715 0.40821 0.00000 135 4YY 0.12434 0.00000 -0.15242 -0.06792 0.00000 136 4ZZ 0.01339 0.00000 0.15539 -0.42624 0.00000 137 4XY 0.04638 0.00000 -0.10360 0.13587 0.00000 138 4XZ 0.00000 -0.30365 0.00000 0.00000 -0.19085 139 4YZ 0.00000 0.44900 0.00000 0.00000 -0.12540 140 12 H 1S -0.00519 0.00000 0.07957 0.09236 0.00000 141 2S 0.21452 0.00000 -0.00125 0.23971 0.00000 142 13 H 1S 0.00548 0.00000 -0.00582 -0.01807 0.00000 143 2S -0.09841 0.00000 0.09419 0.09835 0.00000 144 14 H 1S -0.00823 0.00000 0.07541 -0.02925 0.00000 145 2S 0.21688 0.00000 0.20150 -0.04975 0.00000 146 15 H 1S -0.06332 0.00000 0.04314 -0.00539 0.00000 147 2S -0.05160 0.00000 -0.03980 -0.16995 0.00000 148 16 H 1S 0.19739 0.00000 -0.12534 -0.09183 0.00000 149 2S 0.08611 0.00000 -0.00891 -0.02459 0.00000 150 17 H 1S 0.16421 0.00000 0.10633 0.16495 0.00000 151 2S -0.17055 0.00000 0.02931 0.10514 0.00000 152 18 H 1S -0.18576 0.00000 0.06927 -0.05443 0.00000 153 2S -0.00512 0.00000 0.04501 -0.14536 0.00000 154 19 H 1S -0.09726 0.04567 0.15039 -0.07192 -0.31751 155 2S -0.03551 0.01222 -0.00021 -0.01113 0.01257 126 127 128 129 130 V V V V V Eigenvalues -- 2.20985 2.27645 2.28977 2.30267 2.31691 1 1 C 1S -0.00995 0.00000 0.01748 0.00000 0.00000 2 2S -0.07232 0.00000 0.19136 0.00000 0.00000 3 2PX -0.05237 0.00000 0.03396 0.00000 0.00000 4 2PY 0.02342 0.00000 -0.04159 0.00000 0.00000 5 2PZ 0.00000 0.04478 0.00000 0.07399 0.01448 6 3S 0.62649 0.00000 -0.71409 0.00000 0.00000 7 3PX -0.18324 0.00000 0.58068 0.00000 0.00000 8 3PY 0.21603 0.00000 -0.05067 0.00000 0.00000 9 3PZ 0.00000 0.13411 0.00000 0.16481 0.02298 10 4XX 0.05832 0.00000 -0.58028 0.00000 0.00000 11 4YY 0.06593 0.00000 0.01381 0.00000 0.00000 12 4ZZ -0.12065 0.00000 0.56382 0.00000 0.00000 13 4XY -0.19997 0.00000 -0.22292 0.00000 0.00000 14 4XZ 0.00000 0.12047 0.00000 0.50600 0.11390 15 4YZ 0.00000 -0.30117 0.00000 -0.50274 -0.09610 16 2 H 1S -0.02458 0.00000 0.21831 0.00000 0.00000 17 2S -0.19625 0.00000 -0.13587 0.00000 0.00000 18 3 H 1S -0.02527 -0.19671 -0.21637 -0.38967 -0.07691 19 2S 0.01693 0.02394 0.04979 0.09236 0.02167 20 4 C 1S 0.05082 0.00000 -0.01369 0.00000 0.00000 21 2S 0.37786 0.00000 0.19288 0.00000 0.00000 22 2PX -0.01658 0.00000 0.37383 0.00000 0.00000 23 2PY 0.15789 0.00000 -0.05939 0.00000 0.00000 24 2PZ 0.00000 0.04190 0.00000 0.05061 0.00741 25 3S -1.51226 0.00000 -0.83890 0.00000 0.00000 26 3PX -0.20031 0.00000 0.83838 0.00000 0.00000 27 3PY -1.00812 0.00000 -0.67541 0.00000 0.00000 28 3PZ 0.00000 0.02614 0.00000 0.00941 0.00851 29 4XX -0.02948 0.00000 0.06161 0.00000 0.00000 30 4YY -0.62222 0.00000 -0.08197 0.00000 0.00000 31 4ZZ 0.70933 0.00000 -0.02755 0.00000 0.00000 32 4XY -0.26147 0.00000 0.08742 0.00000 0.00000 33 4XZ 0.00000 -0.12540 0.00000 0.19903 0.05975 34 4YZ 0.00000 0.29010 0.00000 0.16048 0.02668 35 5 C 1S 0.04051 0.00000 -0.05477 0.00000 0.00000 36 2S 0.24353 0.00000 -0.40760 0.00000 0.00000 37 2PX 0.33951 0.00000 -0.00377 0.00000 0.00000 38 2PY -0.13242 0.00000 0.00173 0.00000 0.00000 39 2PZ 0.00000 -0.05241 0.00000 -0.01261 0.00380 40 3S -1.68990 0.00000 2.98144 0.00000 0.00000 41 3PX 2.23409 0.00000 -0.21124 0.00000 0.00000 42 3PY -0.05916 0.00000 -0.93890 0.00000 0.00000 43 3PZ 0.00000 -0.02914 0.00000 -0.01633 0.00207 44 4XX -0.28913 0.00000 0.05718 0.00000 0.00000 45 4YY 0.12589 0.00000 0.57865 0.00000 0.00000 46 4ZZ 0.19427 0.00000 -0.60150 0.00000 0.00000 47 4XY 0.10974 0.00000 0.33240 0.00000 0.00000 48 4XZ 0.00000 -0.19983 0.00000 -0.03587 -0.02862 49 4YZ 0.00000 0.16982 0.00000 0.08540 -0.00290 50 6 C 1S -0.01990 0.00000 0.00122 0.00000 0.00000 51 2S -0.16651 0.00000 0.16629 0.00000 0.00000 52 2PX 0.09364 0.00000 0.00400 0.00000 0.00000 53 2PY 0.10797 0.00000 0.09160 0.00000 0.00000 54 2PZ 0.00000 -0.02957 0.00000 -0.01409 -0.09002 55 3S 0.70273 0.00000 0.35092 0.00000 0.00000 56 3PX 3.16573 0.00000 -1.68665 0.00000 0.00000 57 3PY -0.46877 0.00000 1.71741 0.00000 0.00000 58 3PZ 0.00000 -0.15579 0.00000 -0.12138 -0.01698 59 4XX 0.41300 0.00000 -0.07548 0.00000 0.00000 60 4YY -0.21591 0.00000 0.01567 0.00000 0.00000 61 4ZZ -0.19034 0.00000 0.10547 0.00000 0.00000 62 4XY -0.01256 0.00000 0.04183 0.00000 0.00000 63 4XZ 0.00000 0.11487 0.00000 0.10833 0.07275 64 4YZ 0.00000 0.42653 0.00000 -0.43714 -0.03977 65 7 C 1S -0.01565 0.00000 0.03525 0.00000 0.00000 66 2S 0.01757 0.00000 0.40771 0.00000 0.00000 67 2PX -0.04837 0.00000 -0.07004 0.00000 0.00000 68 2PY -0.07211 0.00000 -0.02001 0.00000 0.00000 69 2PZ 0.00000 -0.04728 0.00000 0.06493 -0.05215 70 3S 1.33220 0.00000 -2.48503 0.00000 0.00000 71 3PX -0.45521 0.00000 0.08097 0.00000 0.00000 72 3PY -0.72517 0.00000 1.47279 0.00000 0.00000 73 3PZ 0.00000 0.14293 0.00000 0.17769 -0.10788 74 4XX -0.02726 0.00000 -0.00678 0.00000 0.00000 75 4YY 0.13906 0.00000 -0.30148 0.00000 0.00000 76 4ZZ -0.06765 0.00000 0.31703 0.00000 0.00000 77 4XY 0.15728 0.00000 0.08386 0.00000 0.00000 78 4XZ 0.00000 -0.29155 0.00000 -0.01403 0.58375 79 4YZ 0.00000 0.06073 0.00000 -0.33168 -0.20640 80 8 C 1S -0.00406 0.00000 0.00845 0.00000 0.00000 81 2S -0.03728 0.00000 -0.09250 0.00000 0.00000 82 2PX 0.03763 0.00000 0.11518 0.00000 0.00000 83 2PY 0.06152 0.00000 0.11188 0.00000 0.00000 84 2PZ 0.00000 -0.07646 0.00000 0.04137 0.05819 85 3S -0.62492 0.00000 0.57288 0.00000 0.00000 86 3PX -0.27414 0.00000 0.10144 0.00000 0.00000 87 3PY 0.15522 0.00000 -0.48999 0.00000 0.00000 88 3PZ 0.00000 -0.31388 0.00000 -0.10901 0.11624 89 4XX -0.13523 0.00000 -0.08892 0.00000 0.00000 90 4YY 0.12821 0.00000 0.00604 0.00000 0.00000 91 4ZZ -0.03314 0.00000 0.10027 0.00000 0.00000 92 4XY 0.14994 0.00000 -0.10711 0.00000 0.00000 93 4XZ 0.00000 0.10053 0.00000 -0.24043 0.59408 94 4YZ 0.00000 0.56490 0.00000 0.01479 0.04097 95 9 C 1S -0.00983 0.00000 -0.00912 0.00000 0.00000 96 2S -0.19146 0.00000 -0.00988 0.00000 0.00000 97 2PX -0.09111 0.00000 0.01976 0.00000 0.00000 98 2PY 0.01871 0.00000 0.10345 0.00000 0.00000 99 2PZ 0.00000 0.03726 0.00000 0.01070 0.09041 100 3S 0.48194 0.00000 -0.35621 0.00000 0.00000 101 3PX 0.37447 0.00000 -0.22937 0.00000 0.00000 102 3PY 0.00798 0.00000 -0.01669 0.00000 0.00000 103 3PZ 0.00000 0.28819 0.00000 0.16751 0.00767 104 4XX -0.04362 0.00000 0.00828 0.00000 0.00000 105 4YY 0.06801 0.00000 0.12224 0.00000 0.00000 106 4ZZ -0.11240 0.00000 -0.14794 0.00000 0.00000 107 4XY 0.09977 0.00000 0.13000 0.00000 0.00000 108 4XZ 0.00000 0.47259 0.00000 0.17425 0.08268 109 4YZ 0.00000 0.41209 0.00000 -0.46211 -0.03497 110 10 C 1S -0.00516 0.00000 -0.01565 0.00000 0.00000 111 2S 0.06654 0.00000 -0.10190 0.00000 0.00000 112 2PX 0.06278 0.00000 0.09068 0.00000 0.00000 113 2PY 0.00492 0.00000 -0.02790 0.00000 0.00000 114 2PZ 0.00000 0.04922 0.00000 -0.06815 0.05270 115 3S -0.63290 0.00000 1.29692 0.00000 0.00000 116 3PX -0.31286 0.00000 0.66664 0.00000 0.00000 117 3PY -0.14987 0.00000 0.15391 0.00000 0.00000 118 3PZ 0.00000 -0.17005 0.00000 -0.22174 0.11349 119 4XX -0.14421 0.00000 0.15902 0.00000 0.00000 120 4YY 0.11967 0.00000 -0.03205 0.00000 0.00000 121 4ZZ 0.02122 0.00000 -0.11226 0.00000 0.00000 122 4XY -0.12623 0.00000 -0.10779 0.00000 0.00000 123 4XZ 0.00000 -0.15585 0.00000 -0.03805 0.58583 124 4YZ 0.00000 -0.10475 0.00000 -0.39239 -0.20305 125 11 C 1S -0.02063 0.00000 0.00372 0.00000 0.00000 126 2S -0.13533 0.00000 0.01233 0.00000 0.00000 127 2PX -0.03799 0.00000 0.10298 0.00000 0.00000 128 2PY 0.00075 0.00000 -0.03731 0.00000 0.00000 129 2PZ 0.00000 0.04576 0.00000 -0.04111 -0.06059 130 3S 1.38408 0.00000 -0.57152 0.00000 0.00000 131 3PX -0.17720 0.00000 1.21486 0.00000 0.00000 132 3PY 1.03912 0.00000 -0.31560 0.00000 0.00000 133 3PZ 0.00000 0.19956 0.00000 0.11176 -0.11678 134 4XX -0.15522 0.00000 -0.10051 0.00000 0.00000 135 4YY 0.40432 0.00000 0.04216 0.00000 0.00000 136 4ZZ -0.22309 0.00000 -0.00557 0.00000 0.00000 137 4XY -0.00881 0.00000 0.02449 0.00000 0.00000 138 4XZ 0.00000 0.15117 0.00000 -0.27285 0.59765 139 4YZ 0.00000 0.33901 0.00000 0.00191 0.03565 140 12 H 1S -0.21539 0.00000 -0.13466 0.00000 0.00000 141 2S 0.49842 0.00000 -0.09917 0.00000 0.00000 142 13 H 1S 0.06051 0.00000 0.04011 0.00000 0.00000 143 2S -0.05723 0.00000 0.09161 0.00000 0.00000 144 14 H 1S 0.04852 0.00000 -0.00729 0.00000 0.00000 145 2S 0.05226 0.00000 -0.03482 0.00000 0.00000 146 15 H 1S 0.00073 0.00000 -0.00094 0.00000 0.00000 147 2S -0.03445 0.00000 0.11032 0.00000 0.00000 148 16 H 1S -0.11594 0.00000 0.07814 0.00000 0.00000 149 2S 0.33310 0.00000 -0.33195 0.00000 0.00000 150 17 H 1S -0.14311 0.00000 -0.57184 0.00000 0.00000 151 2S -0.25614 0.00000 0.35079 0.00000 0.00000 152 18 H 1S 0.50477 0.00000 0.06342 0.00000 0.00000 153 2S -0.54951 0.00000 -0.11867 0.00000 0.00000 154 19 H 1S -0.02527 0.19671 -0.21637 0.38967 0.07691 155 2S 0.01693 -0.02394 0.04979 -0.09236 -0.02167 131 132 133 134 135 V V V V V Eigenvalues -- 2.34701 2.38110 2.50084 2.52079 2.59241 1 1 C 1S -0.00461 0.00000 0.03732 0.00000 0.01805 2 2S 0.04242 0.00000 0.19324 0.00000 0.02952 3 2PX -0.08111 0.00000 0.11438 0.00000 0.09637 4 2PY -0.05289 0.00000 -0.00505 0.00000 -0.00232 5 2PZ 0.00000 0.02967 0.00000 -0.01860 0.00000 6 3S 0.47850 0.00000 -1.18394 0.00000 -0.66593 7 3PX -0.11908 0.00000 0.58845 0.00000 0.30975 8 3PY -0.29862 0.00000 -0.19223 0.00000 -0.01702 9 3PZ 0.00000 0.01980 0.00000 -0.05375 0.00000 10 4XX 0.00093 0.00000 -0.33558 0.00000 -0.17078 11 4YY -0.52276 0.00000 0.14612 0.00000 0.16042 12 4ZZ 0.51140 0.00000 0.22465 0.00000 0.03540 13 4XY -0.51718 0.00000 0.21848 0.00000 0.11894 14 4XZ 0.00000 0.58105 0.00000 0.10297 0.00000 15 4YZ 0.00000 -0.27475 0.00000 0.10403 0.00000 16 2 H 1S 0.53942 0.00000 -0.01014 0.00000 -0.07350 17 2S -0.17438 0.00000 0.11048 0.00000 0.06763 18 3 H 1S -0.27529 -0.26529 0.01691 0.03495 0.03621 19 2S 0.02222 0.10552 0.00312 0.01698 -0.00169 20 4 C 1S -0.00014 0.00000 -0.04862 0.00000 -0.00702 21 2S -0.03748 0.00000 -0.14291 0.00000 0.00256 22 2PX 0.19762 0.00000 0.03880 0.00000 0.02017 23 2PY -0.20772 0.00000 0.10684 0.00000 -0.01562 24 2PZ 0.00000 0.00332 0.00000 -0.09457 0.00000 25 3S -0.92694 0.00000 2.05323 0.00000 0.97492 26 3PX -0.55078 0.00000 0.20404 0.00000 0.45215 27 3PY -0.46131 0.00000 0.33110 0.00000 0.28152 28 3PZ 0.00000 -0.04574 0.00000 -0.11341 0.00000 29 4XX -0.10570 0.00000 0.20948 0.00000 0.17268 30 4YY 0.04305 0.00000 0.20186 0.00000 -0.16232 31 4ZZ -0.10982 0.00000 -0.37880 0.00000 -0.00555 32 4XY -0.15470 0.00000 0.18181 0.00000 0.13863 33 4XZ 0.00000 0.59375 0.00000 0.34269 0.00000 34 4YZ 0.00000 -0.14829 0.00000 -0.52538 0.00000 35 5 C 1S 0.00319 0.00000 0.04521 0.00000 0.00897 36 2S 0.00956 0.00000 0.37299 0.00000 0.11976 37 2PX -0.04031 0.00000 -0.13248 0.00000 0.08732 38 2PY 0.05103 0.00000 0.01610 0.00000 -0.10986 39 2PZ 0.00000 0.08276 0.00000 0.04033 0.00000 40 3S -0.76905 0.00000 -3.27105 0.00000 -0.25272 41 3PX 1.80532 0.00000 1.02247 0.00000 -0.37068 42 3PY -0.43498 0.00000 0.52099 0.00000 0.81321 43 3PZ 0.00000 0.12862 0.00000 0.10415 0.00000 44 4XX -0.30048 0.00000 -0.36583 0.00000 -0.02579 45 4YY 0.20081 0.00000 0.08302 0.00000 0.01299 46 4ZZ 0.02243 0.00000 0.33703 0.00000 0.05634 47 4XY -0.51835 0.00000 0.19700 0.00000 -0.03600 48 4XZ 0.00000 -0.16430 0.00000 0.64063 0.00000 49 4YZ 0.00000 -0.37671 0.00000 -0.46853 0.00000 50 6 C 1S -0.01169 0.00000 0.04793 0.00000 -0.01114 51 2S 0.02340 0.00000 0.30450 0.00000 -0.01012 52 2PX 0.05373 0.00000 0.19007 0.00000 -0.01585 53 2PY -0.21958 0.00000 0.02110 0.00000 0.03388 54 2PZ 0.00000 0.02687 0.00000 0.02112 0.00000 55 3S 0.72408 0.00000 -2.58452 0.00000 0.02812 56 3PX 1.51159 0.00000 3.74344 0.00000 -0.35992 57 3PY -1.27434 0.00000 -0.28912 0.00000 -1.99692 58 3PZ 0.00000 0.08776 0.00000 -0.12671 0.00000 59 4XX 0.11130 0.00000 -0.22897 0.00000 0.07788 60 4YY -0.07074 0.00000 -0.18591 0.00000 0.01200 61 4ZZ -0.03119 0.00000 0.40347 0.00000 -0.09301 62 4XY 0.04420 0.00000 -0.04572 0.00000 0.28903 63 4XZ 0.00000 -0.41651 0.00000 0.59940 0.00000 64 4YZ 0.00000 0.23976 0.00000 -0.03363 0.00000 65 7 C 1S -0.03006 0.00000 -0.04716 0.00000 -0.06503 66 2S -0.24035 0.00000 -0.25487 0.00000 -0.35009 67 2PX 0.06726 0.00000 0.01369 0.00000 -0.09548 68 2PY -0.02079 0.00000 -0.10562 0.00000 0.00360 69 2PZ 0.00000 -0.04718 0.00000 0.00487 0.00000 70 3S 1.42479 0.00000 3.03339 0.00000 3.42350 71 3PX 0.54754 0.00000 -1.02455 0.00000 -0.80071 72 3PY -1.02884 0.00000 -1.52592 0.00000 -1.11412 73 3PZ 0.00000 -0.15275 0.00000 0.11124 0.00000 74 4XX -0.13867 0.00000 0.01125 0.00000 0.41230 75 4YY 0.40733 0.00000 0.38548 0.00000 0.08579 76 4ZZ -0.28984 0.00000 -0.33843 0.00000 -0.46941 77 4XY 0.09968 0.00000 0.11747 0.00000 0.32347 78 4XZ 0.00000 0.02246 0.00000 0.02755 0.00000 79 4YZ 0.00000 0.32743 0.00000 -0.26471 0.00000 80 8 C 1S -0.01438 0.00000 -0.01093 0.00000 0.07203 81 2S 0.03796 0.00000 0.01475 0.00000 0.28368 82 2PX 0.04904 0.00000 -0.13079 0.00000 -0.07433 83 2PY -0.06125 0.00000 -0.05493 0.00000 0.11417 84 2PZ 0.00000 -0.01972 0.00000 -0.01805 0.00000 85 3S 0.19812 0.00000 -0.79416 0.00000 -3.02100 86 3PX 0.16527 0.00000 -0.70516 0.00000 -0.68777 87 3PY 0.13118 0.00000 0.16452 0.00000 1.36301 88 3PZ 0.00000 0.10555 0.00000 -0.09285 0.00000 89 4XX 0.10491 0.00000 -0.18627 0.00000 -0.21996 90 4YY -0.01251 0.00000 0.30221 0.00000 -0.40142 91 4ZZ -0.08229 0.00000 -0.14217 0.00000 0.55065 92 4XY 0.17073 0.00000 0.15296 0.00000 0.25582 93 4XZ 0.00000 0.11651 0.00000 0.12934 0.00000 94 4YZ 0.00000 -0.08622 0.00000 0.18700 0.00000 95 9 C 1S -0.00606 0.00000 0.04333 0.00000 -0.01693 96 2S -0.05935 0.00000 0.04787 0.00000 -0.05268 97 2PX -0.03830 0.00000 -0.10635 0.00000 0.04813 98 2PY -0.13913 0.00000 0.06129 0.00000 0.17010 99 2PZ 0.00000 -0.02509 0.00000 0.01163 0.00000 100 3S 0.21527 0.00000 -0.78553 0.00000 0.68898 101 3PX 0.18255 0.00000 -0.15685 0.00000 0.44646 102 3PY -0.02697 0.00000 0.06086 0.00000 0.69749 103 3PZ 0.00000 -0.12480 0.00000 0.07680 0.00000 104 4XX -0.10361 0.00000 -0.35101 0.00000 0.11638 105 4YY 0.11360 0.00000 -0.11078 0.00000 0.00220 106 4ZZ -0.04683 0.00000 0.42440 0.00000 -0.12605 107 4XY -0.15669 0.00000 0.09140 0.00000 0.42491 108 4XZ 0.00000 -0.14405 0.00000 0.11331 0.00000 109 4YZ 0.00000 0.24147 0.00000 0.21076 0.00000 110 10 C 1S 0.01135 0.00000 -0.02208 0.00000 -0.05077 111 2S -0.04496 0.00000 0.03045 0.00000 -0.20962 112 2PX -0.00680 0.00000 -0.07503 0.00000 0.15691 113 2PY -0.11420 0.00000 0.12307 0.00000 0.00235 114 2PZ 0.00000 0.02454 0.00000 0.00282 0.00000 115 3S -0.81656 0.00000 -0.38391 0.00000 2.04321 116 3PX -0.41657 0.00000 -0.58728 0.00000 0.77131 117 3PY 0.05554 0.00000 0.01486 0.00000 0.70258 118 3PZ 0.00000 0.13149 0.00000 -0.08426 0.00000 119 4XX -0.15006 0.00000 -0.16595 0.00000 0.28206 120 4YY 0.05016 0.00000 0.36734 0.00000 0.18441 121 4ZZ 0.07281 0.00000 -0.21682 0.00000 -0.39592 122 4XY 0.14674 0.00000 -0.10191 0.00000 0.30581 123 4XZ 0.00000 -0.06166 0.00000 -0.20884 0.00000 124 4YZ 0.00000 0.27723 0.00000 0.02680 0.00000 125 11 C 1S 0.01192 0.00000 -0.05241 0.00000 0.07237 126 2S 0.19081 0.00000 -0.29193 0.00000 0.33372 127 2PX -0.09039 0.00000 0.09479 0.00000 -0.00532 128 2PY 0.01746 0.00000 0.11156 0.00000 -0.06164 129 2PZ 0.00000 0.01357 0.00000 0.05283 0.00000 130 3S -0.16708 0.00000 3.09696 0.00000 -3.30302 131 3PX -1.05268 0.00000 -0.23267 0.00000 0.35646 132 3PY -0.02040 0.00000 1.87658 0.00000 -1.30159 133 3PZ 0.00000 -0.09836 0.00000 0.14506 0.00000 134 4XX 0.00138 0.00000 -0.10214 0.00000 -0.27604 135 4YY -0.12434 0.00000 0.53203 0.00000 -0.25604 136 4ZZ 0.15584 0.00000 -0.37999 0.00000 0.53023 137 4XY -0.19229 0.00000 0.04991 0.00000 0.26560 138 4XZ 0.00000 -0.00838 0.00000 -0.08531 0.00000 139 4YZ 0.00000 -0.17734 0.00000 0.26675 0.00000 140 12 H 1S 0.07799 0.00000 -0.20087 0.00000 0.25664 141 2S 0.14978 0.00000 0.59977 0.00000 -0.34607 142 13 H 1S -0.05274 0.00000 -0.09127 0.00000 -0.25627 143 2S -0.01633 0.00000 -0.03564 0.00000 0.34956 144 14 H 1S 0.05149 0.00000 0.25524 0.00000 -0.01392 145 2S 0.02359 0.00000 -0.13185 0.00000 0.08385 146 15 H 1S 0.05441 0.00000 -0.10414 0.00000 0.28515 147 2S -0.01540 0.00000 -0.04147 0.00000 -0.46599 148 16 H 1S -0.26091 0.00000 -0.13947 0.00000 -0.27440 149 2S 0.25828 0.00000 0.53395 0.00000 0.33955 150 17 H 1S 0.17750 0.00000 -0.00036 0.00000 -0.03080 151 2S -0.24593 0.00000 -0.11436 0.00000 -0.15412 152 18 H 1S -0.03177 0.00000 -0.22432 0.00000 0.01348 153 2S -0.23107 0.00000 -0.08148 0.00000 0.13513 154 19 H 1S -0.27529 0.26529 0.01691 -0.03495 0.03621 155 2S 0.02222 -0.10552 0.00312 -0.01698 -0.00169 136 137 138 139 140 V V V V V Eigenvalues -- 2.60817 2.65834 2.66503 2.70475 2.75551 1 1 C 1S -0.03572 0.01950 0.00000 0.03684 -0.00639 2 2S -0.02604 -0.05040 0.00000 0.02868 -0.08269 3 2PX -0.16451 0.14398 0.00000 0.16352 -0.00924 4 2PY 0.01104 -0.00438 0.00000 0.00998 -0.00057 5 2PZ 0.00000 0.00000 -0.00554 0.00000 0.00000 6 3S 0.81320 -0.57805 0.00000 -0.82984 0.36719 7 3PX -0.49708 0.34734 0.00000 0.41576 -0.16693 8 3PY 0.02897 0.22891 0.00000 -0.22588 -0.05546 9 3PZ 0.00000 0.00000 -0.01362 0.00000 0.00000 10 4XX 0.37005 -0.28332 0.00000 -0.30594 0.04549 11 4YY -0.29607 0.25386 0.00000 0.13322 -0.00559 12 4ZZ -0.14295 0.06216 0.00000 0.25431 -0.02204 13 4XY -0.31899 0.03425 0.00000 -0.05443 0.01177 14 4XZ 0.00000 0.00000 0.04198 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01984 0.00000 0.00000 16 2 H 1S 0.14771 -0.11477 0.00000 0.05857 -0.01748 17 2S -0.05667 -0.05054 0.00000 0.09524 0.02906 18 3 H 1S -0.04198 0.01375 0.00301 -0.04114 -0.00864 19 2S 0.02575 0.01773 0.00744 0.00590 -0.02196 20 4 C 1S 0.02402 0.01332 0.00000 -0.05973 -0.00292 21 2S 0.16447 0.04531 0.00000 -0.06242 -0.05782 22 2PX -0.22661 0.20422 0.00000 -0.00176 0.02466 23 2PY 0.13730 -0.16865 0.00000 0.15768 -0.02768 24 2PZ 0.00000 0.00000 -0.03383 0.00000 0.00000 25 3S -1.07645 -1.01020 0.00000 2.28388 0.44852 26 3PX -0.33919 1.10922 0.00000 -0.08737 -0.44607 27 3PY -0.02780 -0.67091 0.00000 0.65928 0.42415 28 3PZ 0.00000 0.00000 -0.03767 0.00000 0.00000 29 4XX -0.38086 0.36024 0.00000 0.33871 -0.02741 30 4YY 0.26468 -0.52920 0.00000 -0.01625 0.03759 31 4ZZ 0.13401 0.14801 0.00000 -0.39585 -0.02353 32 4XY -0.49500 0.19531 0.00000 -0.30746 -0.00088 33 4XZ 0.00000 0.00000 0.12391 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.15014 0.00000 0.00000 35 5 C 1S -0.03185 -0.03985 0.00000 0.04735 -0.01528 36 2S -0.38214 -0.15532 0.00000 0.00902 -0.03622 37 2PX -0.17872 0.20044 0.00000 0.05328 0.02706 38 2PY 0.26598 -0.18012 0.00000 0.15327 -0.00945 39 2PZ 0.00000 0.00000 0.01338 0.00000 0.00000 40 3S 1.70072 2.64833 0.00000 -3.07842 0.14332 41 3PX -0.67077 -0.43885 0.00000 0.47373 -0.68842 42 3PY -0.21939 -0.86503 0.00000 0.92476 0.61785 43 3PZ 0.00000 0.00000 0.04803 0.00000 0.00000 44 4XX 0.22628 0.28724 0.00000 -0.19245 0.03012 45 4YY -0.14731 0.03785 0.00000 -0.14659 -0.01655 46 4ZZ -0.20640 -0.29641 0.00000 0.30765 -0.08837 47 4XY 0.20317 -0.21153 0.00000 0.12556 -0.05392 48 4XZ 0.00000 0.00000 0.13161 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.20511 0.00000 0.00000 50 6 C 1S 0.05370 0.03615 0.00000 0.03620 -0.03131 51 2S 0.04115 -0.05089 0.00000 0.14179 0.13886 52 2PX 0.02235 -0.05253 0.00000 0.11390 -0.24408 53 2PY 0.05431 -0.09002 0.00000 -0.02907 -0.00656 54 2PZ 0.00000 0.00000 0.00923 0.00000 0.00000 55 3S -1.03196 -0.36520 0.00000 -2.95824 1.66682 56 3PX -1.13013 -1.35598 0.00000 3.47594 -1.27488 57 3PY 0.65329 -0.19269 0.00000 -0.80112 -0.55164 58 3PZ 0.00000 0.00000 -0.02221 0.00000 0.00000 59 4XX -0.09112 0.19644 0.00000 0.33204 0.06087 60 4YY -0.25069 -0.40961 0.00000 -0.53644 0.21420 61 4ZZ 0.38131 0.25699 0.00000 0.18759 -0.16068 62 4XY -0.20611 0.37525 0.00000 -0.18200 -0.01461 63 4XZ 0.00000 0.00000 0.14861 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.53385 0.00000 0.00000 65 7 C 1S -0.01641 0.00305 0.00000 -0.06249 -0.01865 66 2S 0.01444 0.20773 0.00000 -0.32648 0.12149 67 2PX 0.05374 0.25656 0.00000 0.07350 -0.36631 68 2PY -0.03854 -0.28382 0.00000 -0.14552 0.11299 69 2PZ 0.00000 0.00000 0.00497 0.00000 0.00000 70 3S -0.68695 -1.44773 0.00000 4.51436 0.74888 71 3PX 0.13061 1.23273 0.00000 -1.70831 -0.87522 72 3PY 0.36852 0.50778 0.00000 -2.07138 0.79484 73 3PZ 0.00000 0.00000 0.02034 0.00000 0.00000 74 4XX 0.22103 -0.19124 0.00000 0.30288 0.77108 75 4YY -0.12055 0.21528 0.00000 0.02142 -0.63235 76 4ZZ -0.16526 -0.01124 0.00000 -0.33414 -0.11423 77 4XY -0.21134 -0.13423 0.00000 -0.24091 0.07584 78 4XZ 0.00000 0.00000 -0.44560 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.28535 0.00000 0.00000 80 8 C 1S -0.01304 -0.07052 0.00000 0.05416 0.02634 81 2S -0.17469 -0.12352 0.00000 0.34776 -0.05889 82 2PX -0.22593 -0.14016 0.00000 -0.22000 -0.39646 83 2PY -0.05944 -0.29271 0.00000 0.00472 -0.00483 84 2PZ 0.00000 0.00000 -0.00346 0.00000 0.00000 85 3S 1.45265 3.66703 0.00000 -4.36037 -0.93672 86 3PX 0.19251 0.37908 0.00000 -0.79751 -1.07965 87 3PY -0.86501 -1.72910 0.00000 2.16608 -0.23956 88 3PZ 0.00000 0.00000 -0.01306 0.00000 0.00000 89 4XX -0.00703 0.29375 0.00000 0.03703 -0.61335 90 4YY 0.06195 0.18609 0.00000 -0.40521 0.38577 91 4ZZ -0.07968 -0.44729 0.00000 0.30537 0.16725 92 4XY 0.00082 0.43715 0.00000 0.05537 0.40380 93 4XZ 0.00000 0.00000 -0.49996 0.00000 0.00000 94 4YZ 0.00000 0.00000 -0.19354 0.00000 0.00000 95 9 C 1S 0.07432 0.07095 0.00000 -0.04349 0.02326 96 2S 0.26812 0.22381 0.00000 -0.40936 -0.17690 97 2PX -0.07674 -0.16632 0.00000 0.04912 -0.22774 98 2PY 0.22517 -0.29045 0.00000 0.10331 0.11468 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -3.15428 -3.31327 0.00000 3.92666 -1.25402 101 3PX -1.69447 -1.92511 0.00000 2.10046 -0.04931 102 3PY 0.62596 -0.33770 0.00000 -0.11556 0.15114 103 3PZ 0.00000 0.00000 0.00642 0.00000 0.00000 104 4XX -0.02668 -0.06393 0.00000 0.68622 -0.05427 105 4YY -0.46245 -0.38445 0.00000 -0.34462 -0.19725 106 4ZZ 0.52399 0.45807 0.00000 -0.25115 0.13650 107 4XY 0.27415 -0.41680 0.00000 -0.07385 0.01931 108 4XZ 0.00000 0.00000 -0.05416 0.00000 0.00000 109 4YZ 0.00000 0.00000 -0.52143 0.00000 0.00000 110 10 C 1S -0.07494 -0.01769 0.00000 0.03279 0.00756 111 2S -0.16815 -0.31447 0.00000 0.36492 -0.06061 112 2PX -0.03265 -0.26601 0.00000 -0.12510 -0.29368 113 2PY 0.28420 0.09187 0.00000 0.07071 0.09111 114 2PZ 0.00000 0.00000 0.00236 0.00000 0.00000 115 3S 3.64745 2.00114 0.00000 -3.66200 -0.38833 116 3PX 0.90833 0.77544 0.00000 -1.12639 -0.91098 117 3PY 1.38950 0.89497 0.00000 -1.59809 0.93830 118 3PZ 0.00000 0.00000 -0.00307 0.00000 0.00000 119 4XX 0.23142 0.00664 0.00000 0.06495 -0.63501 120 4YY 0.34230 0.06265 0.00000 -0.31605 0.50853 121 4ZZ -0.53223 -0.09638 0.00000 0.17847 0.05696 122 4XY -0.16693 0.14772 0.00000 -0.41205 -0.30704 123 4XZ 0.00000 0.00000 0.42678 0.00000 0.00000 124 4YZ 0.00000 0.00000 -0.31943 0.00000 0.00000 125 11 C 1S 0.01205 -0.00418 0.00000 -0.04991 0.00562 126 2S 0.19940 0.10415 0.00000 -0.31728 0.17617 127 2PX 0.33316 -0.04686 0.00000 0.17571 -0.31508 128 2PY 0.14940 -0.04240 0.00000 0.14645 0.00227 129 2PZ 0.00000 0.00000 0.00205 0.00000 0.00000 130 3S -1.42615 -1.41763 0.00000 3.68352 -0.45958 131 3PX 1.15634 0.36796 0.00000 -1.03671 -1.27743 132 3PY -0.56236 -0.66798 0.00000 2.07813 -1.22695 133 3PZ 0.00000 0.00000 0.01045 0.00000 0.00000 134 4XX -0.15408 0.41752 0.00000 0.18004 0.46237 135 4YY 0.05808 -0.46269 0.00000 0.11039 -0.40149 136 4ZZ 0.07677 -0.07794 0.00000 -0.26835 0.02029 137 4XY 0.38349 0.12284 0.00000 0.02301 -0.58622 138 4XZ 0.00000 0.00000 0.49996 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.23488 0.00000 0.00000 140 12 H 1S 0.05757 0.15398 0.00000 0.03569 -0.04597 141 2S -0.22018 -0.19026 0.00000 0.55673 -0.26268 142 13 H 1S -0.09160 -0.05796 0.00000 0.22996 0.11976 143 2S 0.37409 0.25443 0.00000 -0.50292 0.01991 144 14 H 1S 0.01838 -0.05445 0.00000 -0.31626 0.07808 145 2S -0.40315 -0.41053 0.00000 0.58825 -0.02650 146 15 H 1S -0.00374 0.05474 0.00000 0.14486 0.03122 147 2S 0.16620 0.34830 0.00000 -0.54874 -0.05792 148 16 H 1S 0.07074 -0.05658 0.00000 0.13819 0.01148 149 2S -0.14178 -0.23744 0.00000 0.55920 -0.12884 150 17 H 1S -0.11114 0.02656 0.00000 0.03028 -0.04789 151 2S 0.05711 0.10155 0.00000 -0.16582 -0.00222 152 18 H 1S 0.18336 0.18134 0.00000 0.01984 -0.05672 153 2S -0.07995 -0.02348 0.00000 -0.06020 0.17626 154 19 H 1S -0.04198 0.01375 -0.00301 -0.04114 -0.00864 155 2S 0.02575 0.01773 -0.00744 0.00590 -0.02196 141 142 143 144 145 V V V V V Eigenvalues -- 2.76892 2.82694 2.89211 2.98887 3.18464 1 1 C 1S -0.01640 0.05261 0.00679 -0.01142 -0.02235 2 2S -0.01277 -0.05823 -0.03415 0.14602 0.08771 3 2PX -0.09213 0.25305 0.04091 -0.12051 -0.11732 4 2PY -0.00163 0.01838 0.01932 -0.01238 0.00083 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.59547 -0.99403 -0.11326 0.21588 0.50634 7 3PX -0.25404 0.50891 -0.02285 -0.06707 -0.26845 8 3PY 0.02970 -0.23185 -0.20724 -0.13133 -0.21071 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.13152 -0.40768 -0.01407 0.11781 0.13972 11 4YY -0.10842 0.24062 -0.01637 -0.13741 -0.16275 12 4ZZ -0.05038 0.32362 0.07324 -0.05182 -0.07492 13 4XY -0.01392 -0.09746 -0.16117 0.16486 0.02691 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.02134 0.04235 0.06977 0.03691 0.04320 17 2S -0.06263 0.11493 0.11270 -0.01618 0.06534 18 3 H 1S -0.01495 -0.05086 -0.03684 0.02093 -0.00847 19 2S -0.00695 0.00610 0.00794 -0.03023 -0.02512 20 4 C 1S 0.00811 -0.08618 -0.04679 0.00216 -0.00771 21 2S -0.03910 -0.03369 0.15542 -0.15184 0.12729 22 2PX 0.01810 -0.00552 -0.27224 0.04174 -0.18169 23 2PY 0.00702 0.16105 0.38202 -0.03971 0.29744 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.93478 2.64164 1.89876 0.27187 1.11441 26 3PX -0.40293 -0.02612 -0.48417 -0.56907 -0.98973 27 3PY -0.27596 0.77997 1.03177 0.08915 0.84985 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.17331 0.57828 0.03310 -0.30584 -0.34505 30 4YY 0.19622 -0.25232 0.27146 0.33136 0.52969 31 4ZZ 0.01179 -0.51809 -0.31691 0.00826 -0.09355 32 4XY 0.00827 -0.45005 -0.62919 0.32153 -0.18361 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S -0.00566 0.06461 0.03357 0.06851 0.08191 36 2S -0.10489 0.13835 -0.15987 0.17361 -0.12366 37 2PX -0.04641 0.00317 -0.25953 0.21939 -0.06700 38 2PY 0.05064 0.18883 0.32964 -0.11236 0.14482 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.13151 -2.23434 -1.72446 -1.87468 -2.29915 41 3PX 0.44611 -0.01906 -0.84782 1.09942 0.05082 42 3PY -0.93291 0.79725 1.02578 0.20498 1.29593 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.04034 -0.01697 0.22688 -0.76178 -0.25096 45 4YY 0.08867 -0.41160 -0.46354 0.57765 0.14700 46 4ZZ -0.03718 0.41770 0.24727 0.31973 0.40662 47 4XY 0.10344 0.03413 0.63689 0.05153 0.72869 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.01659 -0.10330 0.00186 -0.11574 -0.06510 51 2S 0.16539 -0.53629 0.03556 -0.28719 -0.06590 52 2PX 0.05583 -0.08065 -0.07561 0.21840 0.04499 53 2PY 0.38428 0.10266 0.14514 0.15795 -0.28537 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -1.10416 5.76225 -0.66318 5.91889 2.76228 56 3PX 1.35781 -1.69013 0.35635 -0.86462 -0.53603 57 3PY 2.64270 0.40528 0.60801 0.80031 -2.02060 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.11767 0.29145 -0.15115 0.61017 0.36900 60 4YY 0.03793 0.17877 0.14273 -0.18677 -0.21265 61 4ZZ 0.09366 -0.54669 -0.02283 -0.52479 -0.29093 62 4XY -0.46388 -0.30261 0.18712 -0.39950 0.86912 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.05256 0.08233 0.00118 0.05251 0.01678 66 2S -0.05006 0.33249 0.01822 0.35894 0.15181 67 2PX 0.11661 0.04280 -0.18882 -0.05595 0.26286 68 2PY 0.09120 0.17332 0.00147 0.08764 -0.26057 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -1.69986 -5.02747 1.10437 -3.94979 -0.80920 71 3PX -0.62563 1.26714 -1.41643 0.50875 1.14061 72 3PY 0.78105 2.11796 0.33970 2.26239 -0.20327 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX -0.11172 -0.19344 0.23940 0.15775 -0.45295 75 4YY -0.15686 -0.28230 -0.08554 -0.43740 0.45555 76 4ZZ 0.31143 0.43941 0.01499 0.24243 0.07544 77 4XY 0.62994 0.01045 0.25465 0.09993 -0.08859 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S -0.01932 -0.05337 0.00780 -0.06156 -0.02026 81 2S 0.00652 -0.45270 0.18376 -0.30194 -0.01180 82 2PX 0.23680 0.16515 -0.17385 -0.19794 0.21710 83 2PY 0.13411 0.07624 -0.14361 -0.16504 0.02827 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.56778 3.93503 -1.03722 3.98025 1.13275 86 3PX 0.17883 1.33298 -1.62177 0.15413 1.08903 87 3PY -0.04262 -2.13746 -0.00042 -2.51122 -0.23383 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.44238 0.20522 -0.35449 0.06017 0.33585 90 4YY -0.41993 0.07037 0.35514 0.22913 -0.24662 91 4ZZ -0.13064 -0.26765 0.02153 -0.28041 -0.08992 92 4XY 0.27827 -0.27540 0.47703 0.35632 -0.16027 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S -0.01676 0.04177 -0.02123 0.04975 0.01568 96 2S -0.16522 0.33702 -0.08758 0.21772 0.04413 97 2PX -0.03079 -0.04414 -0.03051 -0.12367 -0.01673 98 2PY -0.19741 0.13569 -0.45069 -0.21861 0.18042 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 1.40168 -3.95181 1.22811 -3.89755 -1.30708 101 3PX 0.89458 -2.12438 0.61690 -2.27640 -0.52915 102 3PY 0.16663 0.78520 -1.61563 -0.60157 1.01845 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.19732 -0.21714 -0.22676 0.02497 0.11937 105 4YY -0.10839 -0.03281 0.31699 -0.25886 -0.17819 106 4ZZ -0.08564 0.19143 -0.10143 0.21299 0.06013 107 4XY 0.29094 0.35447 -0.66125 -0.42529 0.26892 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.06160 -0.04884 0.03746 -0.05463 -0.01549 111 2S 0.24851 -0.31824 0.00671 -0.29875 -0.13314 112 2PX -0.34939 -0.02876 0.14356 0.13863 -0.20911 113 2PY 0.19421 0.13267 -0.27691 -0.04057 0.11089 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -2.78573 4.00572 -1.85864 3.64804 0.90636 116 3PX -1.46681 0.93165 0.44906 1.96101 -0.47806 117 3PY -1.23245 2.03494 -1.40054 1.36501 1.41797 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX -0.52669 -0.08888 0.24514 0.48553 -0.26797 120 4YY 0.21971 0.39034 -0.47524 -0.24015 0.30206 121 4ZZ 0.35874 -0.23133 0.19765 -0.24560 -0.05874 122 4XY 0.29939 0.09666 0.40220 -0.00203 -0.14350 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S -0.09905 0.04269 -0.01130 0.04968 0.03333 126 2S -0.17449 0.34241 -0.21922 0.32768 0.04086 127 2PX -0.15878 -0.08854 0.00140 0.27751 -0.27244 128 2PY 0.17844 -0.01183 -0.09740 0.03948 -0.21587 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 5.01771 -3.64197 0.90547 -3.91528 -1.92462 131 3PX -0.25383 0.64009 0.41391 1.19141 -1.36486 132 3PY 2.11620 -2.06452 0.76376 -1.71388 -1.63040 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX 0.61833 -0.00109 -0.01230 -0.26398 0.29369 135 4YY -0.08255 -0.16696 0.00434 -0.03561 -0.47119 136 4ZZ -0.55536 0.19724 -0.04334 0.24093 0.15821 137 4XY 0.40599 0.07186 0.16637 0.23811 -0.46555 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.11452 0.04555 0.07418 0.07234 0.05068 141 2S 0.31335 -0.49749 0.00833 -0.49521 -0.36607 142 13 H 1S -0.17606 -0.09049 -0.06566 0.07774 0.06071 143 2S -0.36656 0.53659 -0.16600 0.50911 0.20991 144 14 H 1S -0.03890 0.07806 0.07724 -0.11951 -0.03847 145 2S 0.21329 -0.51654 0.15538 -0.43146 -0.11187 146 15 H 1S 0.27035 -0.03931 0.00469 0.08927 0.04674 147 2S -0.05115 0.59962 -0.13301 0.52397 0.13435 148 16 H 1S -0.14212 0.09555 -0.05008 0.01054 -0.01374 149 2S 0.07637 -0.54343 0.13247 -0.43235 -0.10621 150 17 H 1S -0.00235 0.18509 -0.07810 -0.10509 -0.21988 151 2S 0.25347 -0.09606 0.02646 0.00304 -0.14606 152 18 H 1S -0.07610 0.08457 0.07744 -0.25154 -0.14388 153 2S -0.08215 -0.02574 0.09903 0.01636 0.23537 154 19 H 1S -0.01495 -0.05086 -0.03684 0.02093 -0.00847 155 2S -0.00695 0.00610 0.00794 -0.03023 -0.02512 146 147 148 149 150 V V V V V Eigenvalues -- 3.42432 4.08247 4.10354 4.12158 4.14716 1 1 C 1S -0.00653 -0.06444 0.07282 0.03682 -0.27247 2 2S 0.04329 0.42665 -0.44300 -0.21251 1.55854 3 2PX -0.03500 -0.02249 0.02504 0.00629 -0.05226 4 2PY -0.00395 0.00439 -0.00398 -0.00083 0.00861 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.14364 0.05011 -0.17703 -0.14314 1.15320 7 3PX -0.04551 0.11539 -0.07022 -0.01087 0.09847 8 3PY -0.04765 -0.05992 0.04416 0.03908 -0.09806 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.02339 -0.20883 0.22398 0.11849 -0.89657 11 4YY -0.04766 -0.26668 0.29003 0.14096 -1.04397 12 4ZZ -0.02149 -0.25866 0.28908 0.14564 -1.06149 13 4XY 0.03857 0.01101 -0.00834 -0.00904 0.02122 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01075 0.03243 -0.02631 -0.00918 0.07640 17 2S -0.01049 -0.03137 0.03733 0.00962 -0.22198 18 3 H 1S 0.00043 0.03136 -0.03040 -0.01353 0.08685 19 2S -0.01257 -0.08528 0.09224 0.04820 -0.33039 20 4 C 1S 0.00788 -0.11890 0.11968 0.04453 -0.29274 21 2S -0.07661 0.81079 -0.79306 -0.25803 1.76167 22 2PX 0.03393 -0.07131 0.04137 -0.01042 0.06856 23 2PY -0.00455 0.06916 -0.04875 0.02172 -0.05396 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.11873 0.27278 -0.26442 -0.38476 1.03763 26 3PX -0.24987 0.21632 -0.13778 0.07497 -0.07456 27 3PY 0.08217 0.07411 -0.04848 -0.15544 0.19020 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.08492 -0.42370 0.43891 0.16324 -1.05336 30 4YY 0.13027 -0.42992 0.43312 0.18471 -1.16458 31 4ZZ 0.03024 -0.45942 0.46487 0.16624 -1.12241 32 4XY 0.07442 -0.04742 0.02375 -0.01900 0.06691 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S 0.03415 -0.19725 0.16754 -0.02248 -0.05367 36 2S -0.19612 1.32726 -1.05541 0.10596 0.43387 37 2PX 0.18491 -0.03355 -0.00848 -0.04296 0.17811 38 2PY -0.02988 0.00267 0.01206 0.04514 -0.12823 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -1.31573 0.16717 -0.52882 0.18893 -0.01599 41 3PX 0.51924 -0.02452 0.20987 0.13395 -0.46289 42 3PY 0.19103 -0.09586 0.05363 -0.28434 0.03378 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.21813 -0.67819 0.59509 -0.04320 -0.28009 45 4YY 0.28312 -0.80767 0.63914 -0.10776 -0.10719 46 4ZZ 0.13342 -0.76398 0.64754 -0.08390 -0.21887 47 4XY 0.05454 0.01777 -0.00831 0.01430 -0.07075 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.04276 -0.24572 0.12988 -0.07165 0.15530 51 2S 0.11193 1.67027 -0.80631 0.45860 -0.93809 52 2PX 0.14729 -0.01418 -0.09866 0.01521 0.06682 53 2PY -0.03006 -0.02086 0.04559 0.15936 0.01503 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -3.02104 0.00676 -0.01728 0.09032 -0.51031 56 3PX 2.68099 0.46630 0.10203 0.13294 -0.28753 57 3PY -0.50675 0.13969 -0.15861 0.20915 0.28350 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.53436 -0.90112 0.44202 -0.31668 0.63238 60 4YY -0.74477 -0.95050 0.57383 -0.23499 0.52129 61 4ZZ 0.17912 -0.96202 0.51334 -0.28175 0.60791 62 4XY -0.10879 0.02544 -0.02411 -0.14768 -0.05389 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S -0.07568 -0.15253 -0.05061 -0.26996 0.07465 66 2S -0.01963 1.01681 0.38067 1.67266 -0.42295 67 2PX -0.05265 0.02325 -0.13655 -0.02942 -0.07600 68 2PY -0.08797 -0.08050 0.06867 0.05985 0.04911 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 3.93542 0.58133 -0.01533 0.62629 -0.50444 71 3PX -1.29756 -0.28766 0.24666 -0.08533 0.01401 72 3PY -1.78784 -0.15552 0.03968 -0.04368 0.18635 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.24547 -0.57180 -0.11140 -0.99494 0.34476 75 4YY -0.07472 -0.50179 -0.29670 -1.04582 0.19801 76 4ZZ -0.31494 -0.58497 -0.19819 -1.05101 0.28558 77 4XY -0.63672 -0.06455 0.02971 0.01873 0.00754 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.07123 -0.10611 -0.23211 -0.20993 -0.08379 81 2S 0.03942 0.81428 1.46050 1.28219 0.49130 82 2PX -0.04573 0.03611 -0.07904 0.11492 -0.07366 83 2PY 0.09199 -0.03357 -0.04763 0.07607 -0.00258 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -3.88167 -0.26998 0.79662 0.61813 0.30293 86 3PX -0.80398 -0.15615 0.13466 -0.06119 0.03503 87 3PY 1.98142 0.26351 -0.09611 -0.12300 -0.08662 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX -0.48237 -0.38830 -0.87591 -0.71478 -0.36942 90 4YY 0.29939 -0.44296 -0.82654 -0.85374 -0.27643 91 4ZZ 0.29706 -0.41516 -0.89871 -0.81567 -0.32388 92 4XY -0.47073 0.00701 0.07185 -0.06355 0.02679 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S -0.06957 -0.10816 -0.28145 0.06239 -0.11467 96 2S -0.07115 0.72338 1.82264 -0.38238 0.67982 97 2PX 0.09478 0.05046 0.00785 0.03263 -0.02843 98 2PY -0.00376 -0.01766 0.02424 0.17230 0.04463 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 3.79030 0.56144 0.50303 -0.13926 0.41209 101 3PX 2.14322 0.17141 -0.09767 -0.02137 0.07258 102 3PY -0.19380 -0.02546 0.00509 -0.15441 -0.07482 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX -0.44107 -0.41935 -1.07707 0.26675 -0.43110 105 4YY 0.64143 -0.34299 -1.04115 0.20808 -0.45070 106 4ZZ -0.29017 -0.41195 -1.09677 0.24289 -0.44468 107 4XY 0.15487 0.00201 0.02285 0.13453 0.03206 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.07254 -0.13163 -0.17049 0.26305 0.03699 111 2S 0.02436 0.98319 1.07268 -1.59661 -0.22806 112 2PX -0.08540 0.04391 -0.07995 -0.02447 -0.09700 113 2PY -0.07215 0.01884 0.08178 0.06204 0.06399 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -3.91650 -0.24570 0.65259 -0.84725 -0.14434 116 3PX -1.33182 -0.22926 0.16223 -0.04126 0.03637 117 3PY -1.62625 -0.26000 0.07851 -0.19086 -0.11505 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX -0.27540 -0.49199 -0.68426 0.95287 0.05098 120 4YY 0.09428 -0.53935 -0.55429 1.01439 0.20732 121 4ZZ 0.30360 -0.51599 -0.65755 1.02063 0.14233 122 4XY 0.62341 -0.01788 -0.05545 -0.00937 -0.01144 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S -0.07116 -0.19166 0.02639 0.19111 0.16506 126 2S -0.03308 1.21962 -0.06729 -1.21652 -1.02799 127 2PX -0.06326 0.03248 -0.13002 0.11607 -0.03461 128 2PY 0.07161 0.05893 -0.00764 0.07280 -0.01206 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 3.76632 0.97194 -0.42554 -0.24510 -0.38000 131 3PX -1.05548 -0.15412 0.15568 0.02689 0.09735 132 3PY 1.91094 0.33432 -0.21116 0.09781 0.04223 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX 0.51630 -0.65693 0.12765 0.67060 0.67645 135 4YY -0.35322 -0.69123 0.03540 0.80192 0.58142 136 4ZZ -0.29338 -0.73262 0.09767 0.74685 0.64314 137 4XY 0.43527 0.06571 -0.05930 0.07386 -0.01675 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.27533 0.10951 -0.01997 -0.08279 -0.06344 141 2S 0.34500 -0.03864 -0.07695 0.17153 0.16401 142 13 H 1S -0.24703 0.05347 0.07983 -0.11103 -0.02161 143 2S -0.33248 -0.19405 -0.09029 0.13976 0.00215 144 14 H 1S 0.25414 0.06022 0.11666 -0.02659 0.04791 145 2S 0.36642 -0.05727 -0.23230 0.04326 -0.06346 146 15 H 1S -0.25185 0.04686 0.10202 0.08790 0.03431 147 2S -0.34844 -0.16538 -0.13998 -0.12668 -0.03358 148 16 H 1S 0.26004 0.09671 0.00767 0.11078 -0.01800 149 2S 0.37711 -0.01881 -0.10583 -0.15738 -0.00462 150 17 H 1S -0.07673 0.10833 -0.07502 0.02317 0.04503 151 2S -0.01947 -0.08083 0.07557 0.06226 0.08091 152 18 H 1S -0.06434 0.08043 -0.06944 -0.01030 0.11848 153 2S 0.02186 -0.01446 0.05543 -0.01961 -0.24158 154 19 H 1S 0.00043 0.03136 -0.03040 -0.01353 0.08685 155 2S -0.01257 -0.08528 0.09224 0.04820 -0.33039 151 152 153 154 155 V V V V V Eigenvalues -- 4.22663 4.33356 4.35262 4.45875 4.72194 1 1 C 1S 0.23106 0.06708 -0.29817 0.12245 0.01978 2 2S -1.29498 -0.38596 1.71320 -0.73430 -0.13179 3 2PX -0.03079 -0.02475 0.13171 -0.07354 -0.01621 4 2PY 0.00116 0.00073 -0.00799 0.00581 0.00212 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -1.21496 -0.40205 1.96162 -0.92218 -0.19290 7 3PX -0.01070 0.01583 -0.16164 0.12574 0.04210 8 3PY 0.02207 -0.02415 0.06387 -0.05758 -0.00333 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.88760 0.29721 -1.36529 0.62876 0.12297 11 4YY 0.85435 0.25021 -1.10721 0.46801 0.08384 12 4ZZ 0.88869 0.25043 -1.10483 0.43563 0.06251 13 4XY -0.00329 0.00754 -0.02078 0.01342 0.00038 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.04506 -0.01224 0.03973 -0.01440 -0.00389 17 2S 0.24435 0.08785 -0.35258 0.15101 0.02202 18 3 H 1S -0.05505 -0.00913 0.03250 -0.00059 0.00472 19 2S 0.25653 0.06314 -0.27964 0.09657 0.01199 20 4 C 1S 0.05221 -0.04268 0.25768 -0.20378 -0.06056 21 2S -0.18896 0.27008 -1.60834 1.16932 0.31810 22 2PX -0.14695 -0.01633 0.07444 0.04582 0.04806 23 2PY 0.16934 -0.01834 0.06187 -0.20594 -0.12510 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.56269 0.30295 -1.40003 1.60382 0.56519 26 3PX 0.23576 -0.00324 -0.25939 -0.00405 -0.01126 27 3PY -0.24456 0.06249 -0.00636 0.18554 0.03552 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.07910 -0.22075 1.28210 -0.94713 -0.27781 30 4YY 0.37351 -0.17172 0.99546 -0.97959 -0.37060 31 4ZZ 0.17262 -0.15878 0.97732 -0.72904 -0.19517 32 4XY -0.09632 0.01886 -0.09689 0.15400 0.08379 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S -0.29048 0.00614 0.02616 0.23337 0.13993 36 2S 1.69378 -0.01958 -0.22155 -1.36940 -0.86874 37 2PX -0.03233 0.01922 -0.12610 0.00709 -0.06014 38 2PY 0.10738 -0.03899 0.13488 -0.19299 -0.08688 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 1.42721 -0.13595 0.08872 -1.79345 -0.58777 41 3PX 0.17571 0.02002 0.04504 0.04585 -0.04540 42 3PY -0.21841 0.09638 0.04805 0.23239 0.08110 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -1.21407 -0.00305 0.22375 1.14717 0.79959 45 4YY -1.13921 0.05464 -0.06856 1.06513 0.64751 46 4ZZ -1.11142 0.01911 0.12347 0.84016 0.48536 47 4XY 0.13255 -0.00886 0.04422 -0.18567 -0.12480 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S -0.04691 0.03206 -0.17224 -0.15839 -0.26658 51 2S 0.25080 -0.20598 1.01367 1.05175 1.36932 52 2PX 0.18684 -0.03142 0.02221 -0.08015 0.08097 53 2PY -0.03019 -0.18055 -0.03166 0.01581 -0.00544 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.36468 -0.09576 0.97335 0.31564 3.65220 56 3PX -0.07549 0.07538 -0.20388 0.56654 -1.40524 57 3PY 0.17052 0.14482 -0.12376 -0.18358 0.04637 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX -0.00681 0.17644 -0.75810 -0.89412 -1.21107 60 4YY -0.42262 0.11988 -0.76029 -0.64076 -1.30567 61 4ZZ -0.17230 0.12283 -0.65256 -0.59679 -0.92243 62 4XY -0.00188 0.14706 0.01982 -0.02147 -0.05523 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.17490 0.22615 0.11055 -0.03095 0.20089 66 2S -1.03829 -1.31128 -0.68205 0.05375 -0.99451 67 2PX 0.00391 -0.16506 0.02400 0.09664 -0.08075 68 2PY -0.06941 -0.03144 -0.09321 -0.06616 -0.13611 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.87705 -1.46818 -0.51616 0.98519 -3.21407 71 3PX -0.04365 0.27794 -0.02483 -0.37923 0.79189 72 3PY 0.04318 0.16344 0.09216 -0.31102 1.08761 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.70577 1.08632 0.47195 -0.17270 0.96774 75 4YY 0.73572 0.88685 0.53043 -0.00095 0.90150 76 4ZZ 0.66772 0.84261 0.41603 -0.10517 0.68187 77 4XY -0.07705 -0.08400 -0.06207 0.01155 -0.17458 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.02586 -0.25449 0.03921 0.16695 -0.17665 81 2S -0.17195 1.47875 -0.20358 -0.87205 0.80911 82 2PX -0.12312 -0.12807 -0.09027 -0.03350 -0.07477 83 2PY -0.05697 0.10236 -0.05976 -0.13170 0.11998 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.21023 1.64858 -0.38291 -1.89377 3.10519 86 3PX 0.10850 0.22115 0.02870 -0.20384 0.51369 87 3PY 0.10364 -0.28582 0.15671 0.64040 -1.21652 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XX 0.04529 -1.22407 0.12018 0.75997 -0.90754 90 4YY 0.17827 -1.00265 0.19977 0.70206 -0.68999 91 4ZZ 0.09572 -0.94793 0.14474 0.60064 -0.59423 92 4XY 0.06339 -0.05016 0.07333 0.12893 -0.10620 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S -0.18515 0.02884 -0.14798 -0.21866 0.17006 96 2S 1.07750 -0.16594 0.85414 1.19240 -0.76485 97 2PX -0.07911 0.03834 -0.08161 -0.14278 0.13105 98 2PY 0.01117 0.18376 0.04526 0.01608 -0.01240 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.99895 -0.21760 1.03149 2.24182 -3.06106 101 3PX 0.21254 -0.06942 0.25322 0.72979 -1.31751 102 3PY -0.02193 -0.16630 -0.05149 -0.08674 0.14812 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX -0.72293 0.14434 -0.58060 -0.85551 0.63019 105 4YY -0.78350 0.10944 -0.72166 -1.10662 0.88594 106 4ZZ -0.70609 0.10667 -0.54829 -0.78737 0.57346 107 4XY -0.00340 0.14616 0.00740 -0.03635 0.03447 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.03994 0.22206 0.12479 0.16243 -0.17869 111 2S -0.24597 -1.29648 -0.71420 -0.86052 0.81097 112 2PX -0.12313 0.16629 0.00063 0.01003 -0.09115 113 2PY 0.09275 0.03334 0.09052 0.12783 -0.10204 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -0.33703 -1.41981 -0.91090 -1.79126 3.16392 116 3PX 0.02303 -0.27494 -0.08874 -0.29853 0.81989 117 3PY -0.14700 -0.13587 -0.15736 -0.57116 1.06860 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX 0.05951 1.07312 0.52993 0.70453 -0.84635 120 4YY 0.25389 0.87825 0.56743 0.73729 -0.75151 121 4ZZ 0.14947 0.82698 0.46345 0.58463 -0.60161 122 4XY -0.01756 -0.08027 -0.08114 -0.13736 0.14700 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.17641 -0.25559 0.00935 -0.02164 0.20452 126 2S -1.09565 1.49109 -0.06380 0.04072 -0.97189 127 2PX 0.01569 0.12927 0.09451 0.11723 -0.04390 128 2PY 0.05407 -0.09636 0.05869 0.05223 0.15891 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S -0.56803 1.61855 -0.13024 0.68694 -3.46609 131 3PX -0.04012 -0.22377 -0.19322 -0.29784 0.49054 132 3PY 0.01264 0.23012 -0.14615 0.40581 -1.26599 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX 0.78437 -1.22758 -0.01584 -0.16809 1.00902 135 4YY 0.68211 -1.01106 0.11529 0.05579 0.86901 136 4ZZ 0.67997 -0.95330 0.03357 -0.07382 0.69080 137 4XY 0.06003 -0.05069 0.05576 0.04979 0.14847 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S -0.04284 0.08632 -0.00240 0.00367 -0.09017 141 2S 0.16253 -0.18570 -0.05942 0.15897 -0.05992 142 13 H 1S -0.02266 -0.07026 -0.03372 -0.05261 0.07553 143 2S 0.01609 0.14150 0.07828 0.00132 0.12689 144 14 H 1S 0.06938 -0.00931 0.04969 0.07380 -0.07142 145 2S -0.10165 0.01597 -0.07410 -0.04020 -0.13531 146 15 H 1S -0.01476 0.08209 -0.01204 -0.05612 0.07280 147 2S 0.01504 -0.14845 0.00149 0.00434 0.12614 148 16 H 1S -0.04314 -0.07282 -0.03501 0.00724 -0.08728 149 2S 0.20438 0.14578 0.08132 0.05973 -0.11807 150 17 H 1S 0.06741 -0.01013 -0.00031 -0.05886 -0.03862 151 2S -0.26944 -0.05550 -0.01142 0.20442 0.12153 152 18 H 1S -0.02831 0.00401 -0.05668 0.05915 0.02476 153 2S 0.03021 0.01281 0.24346 -0.22243 -0.11209 154 19 H 1S -0.05505 -0.00913 0.03250 -0.00059 0.00472 155 2S 0.25653 0.06314 -0.27964 0.09657 0.01199 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05034 2 2S -0.05287 0.30012 3 2PX -0.00249 0.00295 0.38567 4 2PY -0.00086 0.00157 -0.00251 0.40771 5 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.40120 6 3S -0.18027 0.28088 -0.03198 0.01535 0.00000 7 3PX -0.00097 0.00539 0.18252 -0.00484 -0.00000 8 3PY -0.00024 0.00098 -0.00934 0.19572 0.00000 9 3PZ 0.00000 -0.00000 -0.00000 0.00000 0.18402 10 4XX -0.01652 -0.00441 -0.01648 0.00138 0.00000 11 4YY -0.01886 0.00053 0.01204 0.01459 -0.00000 12 4ZZ -0.01855 -0.00007 0.01041 -0.01613 -0.00000 13 4XY 0.00009 -0.00013 0.00122 0.01540 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01334 15 4YZ -0.00000 0.00000 0.00000 -0.00000 -0.01948 16 2 H 1S -0.05331 0.10283 0.09655 0.24775 -0.00000 17 2S -0.00731 0.02415 0.08868 0.20622 -0.00000 18 3 H 1S -0.05255 0.10132 0.08833 -0.12830 0.21320 19 2S -0.00742 0.02479 0.07181 -0.10849 0.18743 20 4 C 1S 0.01289 -0.02373 0.07267 -0.00146 -0.00000 21 2S -0.02509 0.04288 -0.15598 0.00429 0.00000 22 2PX -0.06666 0.13251 -0.31317 0.00902 0.00000 23 2PY -0.00242 0.00402 -0.00086 0.00887 0.00000 24 2PZ 0.00000 -0.00000 0.00000 0.00000 0.04031 25 3S 0.00756 -0.00260 -0.08313 -0.01847 0.00000 26 3PX -0.01024 0.03232 -0.09900 -0.01113 0.00000 27 3PY 0.00109 -0.00393 0.03175 -0.02035 -0.00000 28 3PZ 0.00000 -0.00000 0.00000 0.00000 0.00247 29 4XX -0.00674 0.01159 -0.00529 0.00118 0.00000 30 4YY 0.00297 -0.00652 0.01037 -0.00053 -0.00000 31 4ZZ 0.00131 -0.00284 0.00529 -0.00072 -0.00000 32 4XY 0.00036 -0.00058 -0.00011 0.01265 0.00000 33 4XZ 0.00000 -0.00000 0.00000 0.00000 0.01150 34 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00304 35 5 C 1S -0.00416 0.00897 -0.01466 0.01027 0.00000 36 2S 0.00845 -0.01907 0.03388 -0.02292 -0.00000 37 2PX 0.01274 -0.02949 0.03617 -0.02437 -0.00000 38 2PY -0.00422 0.01098 -0.03596 -0.00108 -0.00000 39 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.04027 40 3S 0.00381 -0.00857 0.00915 -0.05785 -0.00000 41 3PX 0.00335 -0.00383 -0.01883 0.02240 0.00000 42 3PY 0.00538 -0.01147 0.01289 -0.01451 -0.00000 43 3PZ -0.00000 0.00000 0.00000 -0.00000 -0.03881 44 4XX -0.00223 0.00433 -0.01027 0.00265 0.00000 45 4YY 0.00171 -0.00316 0.00584 -0.00090 -0.00000 46 4ZZ -0.00040 0.00060 -0.00040 0.00013 -0.00000 47 4XY 0.00100 -0.00200 0.00624 -0.00133 -0.00000 48 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00121 49 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00036 50 6 C 1S 0.00241 -0.00564 0.01053 -0.00342 -0.00000 51 2S -0.00541 0.01205 -0.02299 0.00626 0.00000 52 2PX -0.01108 0.02388 -0.04380 0.01394 0.00000 53 2PY 0.00263 -0.00363 0.01286 0.00060 -0.00000 54 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00486 55 3S -0.01278 0.02705 -0.07537 0.03249 0.00000 56 3PX -0.00211 0.00954 -0.02722 0.03960 0.00000 57 3PY -0.00506 0.00906 -0.02729 0.01414 0.00000 58 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00231 59 4XX 0.00032 -0.00048 0.00105 -0.00000 -0.00000 60 4YY 0.00018 -0.00064 0.00094 -0.00040 -0.00000 61 4ZZ 0.00007 -0.00028 0.00025 -0.00031 0.00000 62 4XY -0.00016 0.00032 -0.00160 -0.00042 -0.00000 63 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00228 64 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00026 65 7 C 1S -0.00057 0.00101 -0.00325 0.00002 0.00000 66 2S 0.00081 -0.00190 0.00512 -0.00038 -0.00000 67 2PX 0.00151 -0.00215 0.00760 0.00087 -0.00000 68 2PY -0.00288 0.00482 -0.01422 0.00143 0.00000 69 2PZ -0.00000 0.00000 -0.00000 0.00000 0.01164 70 3S 0.00850 -0.01537 0.04834 -0.00193 -0.00000 71 3PX -0.00042 0.00152 -0.00198 -0.00985 0.00000 72 3PY -0.00571 0.00887 -0.02454 0.00250 0.00000 73 3PZ -0.00000 0.00000 -0.00000 0.00000 0.01089 74 4XX -0.00025 0.00045 -0.00085 0.00012 0.00000 75 4YY 0.00025 -0.00037 0.00088 -0.00015 -0.00000 76 4ZZ -0.00010 0.00009 -0.00036 -0.00011 0.00000 77 4XY 0.00018 -0.00045 0.00075 -0.00015 -0.00000 78 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00031 79 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00002 80 8 C 1S 0.00038 -0.00074 0.00204 -0.00021 -0.00000 81 2S -0.00079 0.00141 -0.00337 0.00040 0.00000 82 2PX -0.00169 0.00250 -0.00742 0.00055 0.00000 83 2PY 0.00043 -0.00124 0.00157 0.00038 -0.00000 84 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00101 85 3S -0.00339 0.00731 -0.02063 -0.00416 0.00000 86 3PX -0.00184 0.00409 -0.01223 -0.00249 0.00000 87 3PY 0.00131 -0.00233 0.00687 -0.00074 -0.00000 88 3PZ 0.00000 -0.00000 0.00000 0.00000 0.00123 89 4XX -0.00002 0.00004 -0.00019 -0.00006 0.00000 90 4YY 0.00007 -0.00015 0.00039 -0.00004 0.00000 91 4ZZ 0.00000 -0.00005 0.00021 -0.00003 -0.00000 92 4XY -0.00012 0.00024 -0.00060 0.00013 0.00000 93 4XZ -0.00000 0.00000 0.00000 0.00000 0.00082 94 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00022 95 9 C 1S 0.00024 -0.00047 0.00109 -0.00011 -0.00000 96 2S -0.00053 0.00100 -0.00241 -0.00009 0.00000 97 2PX -0.00057 0.00136 -0.00240 0.00015 0.00000 98 2PY 0.00046 -0.00003 0.00191 0.00037 -0.00000 99 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00975 100 3S -0.00073 0.00176 -0.00369 0.00404 0.00000 101 3PX -0.00021 0.00021 -0.00037 0.00204 -0.00000 102 3PY 0.00027 -0.00014 0.00044 -0.00257 -0.00000 103 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00999 104 4XX -0.00001 0.00002 0.00009 0.00001 -0.00000 105 4YY 0.00003 -0.00004 0.00006 0.00001 -0.00000 106 4ZZ -0.00000 -0.00001 0.00001 -0.00005 -0.00000 107 4XY 0.00000 0.00000 -0.00008 -0.00012 0.00000 108 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00014 109 4YZ -0.00000 -0.00000 0.00000 0.00000 -0.00002 110 10 C 1S 0.00001 -0.00032 -0.00049 -0.00078 0.00000 111 2S -0.00043 0.00101 -0.00045 0.00179 0.00000 112 2PX -0.00027 0.00167 0.00169 0.00285 -0.00000 113 2PY -0.00035 0.00015 -0.00107 -0.00027 0.00000 114 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00102 115 3S 0.00102 -0.00022 0.00917 -0.00008 -0.00000 116 3PX 0.00066 0.00011 0.00616 0.00235 -0.00000 117 3PY 0.00043 -0.00115 0.00186 -0.00651 -0.00000 118 3PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00178 119 4XX 0.00014 -0.00022 0.00056 -0.00020 -0.00000 120 4YY -0.00005 0.00005 -0.00027 -0.00010 -0.00000 121 4ZZ -0.00009 0.00009 -0.00031 -0.00004 -0.00000 122 4XY 0.00014 -0.00028 0.00054 -0.00015 0.00000 123 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00074 124 4YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00040 125 11 C 1S 0.00023 -0.00031 0.00258 0.00134 -0.00000 126 2S -0.00040 0.00021 -0.00423 -0.00381 0.00000 127 2PX -0.00084 -0.00013 -0.00848 -0.00383 0.00000 128 2PY 0.00264 -0.00530 0.00960 -0.00080 0.00000 129 2PZ 0.00000 -0.00000 0.00000 0.00000 0.01118 130 3S -0.00309 0.00552 -0.03134 0.00780 0.00000 131 3PX 0.00048 -0.00042 0.00162 0.00146 0.00000 132 3PY 0.00254 -0.00386 0.00709 0.01659 0.00000 133 3PZ 0.00000 -0.00000 0.00000 0.00000 0.00943 134 4XX -0.00042 0.00073 -0.00128 0.00068 0.00000 135 4YY 0.00019 -0.00031 0.00045 -0.00029 -0.00000 136 4ZZ -0.00001 -0.00004 0.00025 -0.00007 0.00000 137 4XY -0.00013 0.00034 -0.00087 0.00024 0.00000 138 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00030 139 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00006 140 12 H 1S -0.00060 0.00046 -0.00260 -0.00159 0.00000 141 2S 0.00200 -0.00376 0.01160 0.00866 -0.00000 142 13 H 1S 0.00055 -0.00118 0.00163 -0.00078 -0.00000 143 2S 0.00125 -0.00250 0.00441 -0.00326 -0.00000 144 14 H 1S 0.00008 -0.00027 0.00068 0.00029 -0.00000 145 2S 0.00019 -0.00046 0.00166 0.00120 -0.00000 146 15 H 1S 0.00063 -0.00134 0.00290 -0.00021 -0.00000 147 2S 0.00086 -0.00179 0.00395 -0.00059 -0.00000 148 16 H 1S 0.00036 -0.00106 0.00231 -0.00014 -0.00000 149 2S 0.00245 -0.00441 0.00791 -0.00048 -0.00000 150 17 H 1S 0.00794 -0.01655 0.02601 -0.01518 -0.00000 151 2S 0.00501 -0.01138 0.03576 0.00226 -0.00000 152 18 H 1S 0.01228 -0.02717 0.04379 0.01758 -0.00000 153 2S 0.01578 -0.03256 0.08920 0.02329 -0.00000 154 19 H 1S -0.05255 0.10132 0.08833 -0.12830 -0.21320 155 2S -0.00742 0.02479 0.07181 -0.10849 -0.18743 6 7 8 9 10 6 3S 0.28605 7 3PX -0.01565 0.08853 8 3PY 0.00898 -0.00622 0.09444 9 3PZ 0.00000 -0.00000 0.00000 0.08484 10 4XX -0.00228 -0.00739 0.00104 0.00000 0.00109 11 4YY 0.00101 0.00553 0.00673 -0.00000 -0.00033 12 4ZZ 0.00003 0.00491 -0.00796 -0.00000 -0.00038 13 4XY -0.00046 0.00060 0.00731 0.00000 -0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00576 -0.00000 15 4YZ 0.00000 0.00000 -0.00000 -0.00885 -0.00000 16 2 H 1S 0.09593 0.04528 0.11682 -0.00000 -0.00446 17 2S 0.01539 0.04191 0.09657 -0.00000 -0.00327 18 3 H 1S 0.08564 0.04415 -0.06328 0.09697 -0.00531 19 2S 0.01372 0.03531 -0.05350 0.08408 -0.00365 20 4 C 1S -0.00709 0.02050 -0.00095 -0.00000 -0.00709 21 2S 0.02781 -0.05479 0.00694 0.00000 0.01263 22 2PX 0.16615 -0.15620 0.00973 0.00000 0.00827 23 2PY 0.03426 -0.00710 0.00612 0.00000 0.00002 24 2PZ -0.00000 0.00000 0.00000 0.02707 -0.00000 25 3S -0.02370 -0.01993 -0.00715 0.00000 0.00910 26 3PX 0.03995 -0.04908 -0.00360 0.00000 0.00254 27 3PY 0.00380 0.01254 -0.01065 -0.00000 -0.00179 28 3PZ -0.00000 0.00000 0.00000 0.00739 -0.00000 29 4XX 0.01321 -0.00290 0.00074 0.00000 -0.00005 30 4YY -0.00979 0.00563 -0.00067 -0.00000 -0.00015 31 4ZZ -0.00183 0.00160 -0.00052 -0.00000 -0.00051 32 4XY -0.00235 0.00044 0.00597 0.00000 0.00012 33 4XZ -0.00000 0.00000 0.00000 0.00512 0.00000 34 4YZ -0.00000 0.00000 -0.00000 -0.00116 -0.00000 35 5 C 1S 0.01178 -0.00731 0.00582 0.00000 -0.00040 36 2S -0.02129 0.01563 -0.01407 -0.00000 0.00065 37 2PX -0.06402 0.02877 -0.01328 -0.00000 0.00230 38 2PY -0.00771 -0.02365 -0.00645 0.00000 -0.00238 39 2PZ 0.00000 -0.00000 -0.00000 -0.01231 -0.00000 40 3S -0.00613 0.00012 -0.02881 -0.00000 -0.00041 41 3PX -0.00969 -0.00645 0.01118 0.00000 0.00207 42 3PY -0.02268 0.00686 -0.01066 -0.00000 -0.00098 43 3PZ 0.00000 0.00000 -0.00000 -0.01319 -0.00000 44 4XX 0.00683 -0.00554 0.00147 0.00000 0.00018 45 4YY -0.00659 0.00364 -0.00076 -0.00000 0.00001 46 4ZZ 0.00083 -0.00023 0.00021 -0.00000 -0.00010 47 4XY -0.00320 0.00242 -0.00092 -0.00000 -0.00038 48 4XZ -0.00000 0.00000 -0.00000 0.00100 -0.00000 49 4YZ 0.00000 -0.00000 0.00000 -0.00046 0.00000 50 6 C 1S -0.00953 0.00603 -0.00073 -0.00000 0.00014 51 2S 0.02092 -0.01354 0.00187 0.00000 -0.00024 52 2PX 0.05747 -0.03201 0.00670 0.00000 -0.00059 53 2PY -0.02569 0.01652 -0.00530 -0.00000 -0.00031 54 2PZ -0.00000 0.00000 -0.00000 -0.00899 0.00000 55 3S 0.04950 -0.04072 0.01745 0.00000 0.00144 56 3PX 0.02032 -0.01528 0.01941 0.00000 0.00123 57 3PY 0.00750 -0.01223 0.00729 0.00000 0.00095 58 3PZ -0.00000 0.00000 -0.00000 -0.00567 -0.00000 59 4XX -0.00036 0.00032 0.00007 -0.00000 -0.00003 60 4YY -0.00113 0.00070 -0.00033 -0.00000 0.00003 61 4ZZ -0.00056 0.00022 -0.00008 0.00000 0.00002 62 4XY -0.00014 -0.00100 -0.00029 0.00000 -0.00002 63 4XZ 0.00000 -0.00000 -0.00000 -0.00057 -0.00000 64 4YZ -0.00000 0.00000 0.00000 0.00029 0.00000 65 7 C 1S 0.00497 -0.00375 0.00023 0.00000 -0.00001 66 2S -0.00773 0.00600 -0.00054 -0.00000 0.00008 67 2PX -0.01490 0.01089 -0.00579 -0.00000 -0.00011 68 2PY 0.02243 -0.01411 0.00368 0.00000 0.00013 69 2PZ 0.00000 -0.00000 0.00000 0.00354 0.00000 70 3S -0.02707 0.02988 -0.00306 -0.00000 -0.00047 71 3PX -0.00241 0.00065 -0.00743 -0.00000 -0.00048 72 3PY 0.01958 -0.01555 0.00341 0.00000 0.00037 73 3PZ 0.00000 -0.00000 0.00000 0.00353 0.00000 74 4XX 0.00134 -0.00083 0.00016 0.00000 -0.00003 75 4YY -0.00119 0.00078 -0.00025 -0.00000 -0.00000 76 4ZZ 0.00050 -0.00036 -0.00001 0.00000 0.00001 77 4XY -0.00078 0.00045 -0.00002 -0.00000 0.00002 78 4XZ -0.00000 0.00000 -0.00000 -0.00039 0.00000 79 4YZ 0.00000 -0.00000 0.00000 0.00029 -0.00000 80 8 C 1S -0.00233 0.00184 -0.00087 -0.00000 -0.00002 81 2S 0.00476 -0.00352 0.00145 0.00000 -0.00003 82 2PX 0.01423 -0.00903 0.00568 0.00000 0.00014 83 2PY 0.00188 0.00038 0.00059 0.00000 0.00021 84 2PZ -0.00000 0.00000 0.00000 0.00537 -0.00000 85 3S 0.01390 -0.01393 -0.00123 0.00000 -0.00015 86 3PX 0.00940 -0.00867 0.00037 0.00000 -0.00004 87 3PY -0.00182 0.00331 -0.00041 0.00000 -0.00008 88 3PZ -0.00000 0.00000 0.00000 0.00431 -0.00000 89 4XX 0.00004 -0.00009 0.00004 0.00000 0.00001 90 4YY -0.00044 0.00036 -0.00015 -0.00000 0.00000 91 4ZZ -0.00006 0.00013 -0.00007 -0.00000 -0.00000 92 4XY 0.00064 -0.00046 0.00004 0.00000 -0.00001 93 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 94 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 95 9 C 1S -0.00155 0.00089 0.00027 -0.00000 -0.00000 96 2S 0.00332 -0.00199 -0.00062 0.00000 -0.00001 97 2PX 0.00004 -0.00073 0.00020 0.00000 -0.00010 98 2PY -0.00905 0.00400 -0.00271 -0.00000 -0.00026 99 2PZ -0.00000 0.00000 -0.00000 0.00037 -0.00000 100 3S 0.00662 -0.00328 0.00139 0.00000 0.00011 101 3PX -0.00048 0.00024 0.00125 -0.00000 0.00007 102 3PY -0.00484 0.00186 -0.00245 -0.00000 -0.00018 103 3PZ -0.00000 0.00000 -0.00000 -0.00053 -0.00000 104 4XX -0.00006 0.00004 0.00010 0.00000 -0.00001 105 4YY -0.00009 0.00006 -0.00004 0.00000 0.00001 106 4ZZ -0.00000 0.00001 -0.00002 -0.00000 -0.00000 107 4XY 0.00011 -0.00015 -0.00010 0.00000 -0.00000 108 4XZ 0.00000 -0.00000 -0.00000 0.00008 0.00000 109 4YZ -0.00000 0.00000 0.00000 0.00025 0.00000 110 10 C 1S 0.00203 -0.00128 -0.00052 0.00000 0.00007 111 2S -0.00181 0.00128 0.00123 -0.00000 -0.00007 112 2PX -0.00931 0.00589 0.00076 -0.00000 -0.00037 113 2PY 0.00458 -0.00176 0.00194 -0.00000 0.00012 114 2PZ 0.00000 -0.00000 -0.00000 -0.00277 0.00000 115 3S -0.00190 0.00547 0.00039 -0.00000 -0.00061 116 3PX -0.00169 0.00399 0.00113 -0.00000 -0.00036 117 3PY -0.00083 0.00077 -0.00279 -0.00000 -0.00014 118 3PZ 0.00000 -0.00000 -0.00000 -0.00140 0.00000 119 4XX -0.00057 0.00036 -0.00012 -0.00000 -0.00001 120 4YY 0.00041 -0.00030 -0.00009 0.00000 0.00001 121 4ZZ 0.00032 -0.00023 -0.00003 0.00000 0.00001 122 4XY -0.00101 0.00044 -0.00003 -0.00000 -0.00000 123 4XZ 0.00000 -0.00000 -0.00000 -0.00012 0.00000 124 4YZ 0.00000 -0.00000 -0.00000 0.00002 -0.00000 125 11 C 1S -0.00165 0.00236 0.00103 -0.00000 -0.00003 126 2S 0.00342 -0.00459 -0.00248 0.00000 0.00002 127 2PX 0.01704 -0.01252 -0.00092 0.00000 0.00047 128 2PY -0.02042 0.00921 0.00327 -0.00000 0.00006 129 2PZ -0.00000 0.00000 -0.00000 -0.00466 0.00000 130 3S 0.00834 -0.01799 0.00402 0.00000 0.00131 131 3PX 0.00589 -0.00281 0.00166 0.00000 -0.00001 132 3PY -0.01295 0.00611 0.00916 -0.00000 0.00050 133 3PZ -0.00000 0.00000 -0.00000 -0.00260 0.00000 134 4XX 0.00129 -0.00073 0.00044 0.00000 -0.00001 135 4YY -0.00022 0.00015 -0.00032 -0.00000 0.00002 136 4ZZ -0.00025 0.00025 -0.00001 -0.00000 -0.00001 137 4XY 0.00041 -0.00045 0.00025 0.00000 0.00001 138 4XZ -0.00000 0.00000 -0.00000 -0.00015 0.00000 139 4YZ -0.00000 0.00000 -0.00000 -0.00019 0.00000 140 12 H 1S 0.01108 -0.00578 -0.00320 0.00000 0.00005 141 2S -0.00059 0.00412 0.00172 -0.00000 0.00006 142 13 H 1S -0.00206 0.00049 -0.00095 -0.00000 0.00002 143 2S -0.00438 0.00188 -0.00213 -0.00000 -0.00005 144 14 H 1S 0.00047 0.00006 -0.00001 -0.00000 0.00001 145 2S -0.00100 0.00097 0.00100 -0.00000 0.00001 146 15 H 1S -0.00237 0.00230 -0.00079 -0.00000 0.00008 147 2S -0.00472 0.00367 -0.00117 -0.00000 0.00010 148 16 H 1S -0.00152 0.00201 -0.00101 -0.00000 0.00002 149 2S -0.00719 0.00460 -0.00107 -0.00000 0.00003 150 17 H 1S -0.04228 0.01256 -0.01242 -0.00000 -0.00100 151 2S -0.03753 0.01769 -0.00281 -0.00000 -0.00153 152 18 H 1S -0.06313 0.03417 0.00686 -0.00000 0.00202 153 2S -0.06549 0.05005 0.00774 -0.00000 -0.00164 154 19 H 1S 0.08564 0.04415 -0.06328 -0.09697 -0.00531 155 2S 0.01372 0.03531 -0.05350 -0.08408 -0.00365 11 12 13 14 15 11 4YY 0.00108 12 4ZZ -0.00008 0.00110 13 4XY 0.00062 -0.00061 0.00091 14 4XZ -0.00000 -0.00000 0.00000 0.00096 15 4YZ 0.00000 0.00000 -0.00000 -0.00078 0.00098 16 2 H 1S 0.01247 -0.00700 0.01032 0.00000 -0.00000 17 2S 0.01044 -0.00600 0.00956 0.00000 -0.00000 18 3 H 1S -0.00143 0.00773 -0.00497 0.00826 -0.01065 19 2S -0.00164 0.00624 -0.00443 0.00879 -0.00976 20 4 C 1S 0.00231 0.00262 0.00004 0.00000 0.00000 21 2S -0.00534 -0.00582 -0.00042 -0.00000 -0.00000 22 2PX -0.00836 -0.00759 -0.00079 -0.00000 -0.00000 23 2PY -0.00088 0.00098 -0.01136 -0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00000 -0.01169 0.00143 25 3S -0.00417 -0.00283 -0.00098 -0.00000 -0.00000 26 3PX -0.00313 -0.00200 -0.00033 -0.00000 -0.00000 27 3PY -0.00014 0.00224 -0.00456 -0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.00000 -0.00917 0.00227 29 4XX -0.00007 -0.00008 0.00005 0.00000 -0.00000 30 4YY 0.00032 0.00017 0.00027 -0.00000 0.00000 31 4ZZ 0.00017 0.00025 -0.00003 -0.00000 0.00000 32 4XY 0.00051 -0.00060 0.00102 0.00000 -0.00000 33 4XZ -0.00000 -0.00000 0.00000 0.00070 -0.00064 34 4YZ 0.00000 0.00000 -0.00000 -0.00053 0.00026 35 5 C 1S 0.00013 -0.00069 0.00200 0.00000 -0.00000 36 2S -0.00021 0.00153 -0.00422 -0.00000 0.00000 37 2PX -0.00002 0.00079 -0.00627 -0.00000 0.00000 38 2PY 0.00066 -0.00127 0.00523 -0.00000 0.00000 39 2PZ 0.00000 0.00000 -0.00000 -0.01346 0.00517 40 3S -0.00175 0.00248 -0.00310 0.00000 0.00000 41 3PX 0.00011 -0.00173 -0.00177 -0.00000 -0.00000 42 3PY 0.00018 0.00077 0.00024 -0.00000 0.00000 43 3PZ 0.00000 0.00000 -0.00000 -0.00974 0.00411 44 4XX -0.00020 -0.00029 0.00012 -0.00000 -0.00000 45 4YY 0.00017 0.00006 0.00014 0.00000 -0.00000 46 4ZZ 0.00001 0.00001 0.00012 0.00000 -0.00000 47 4XY 0.00023 0.00018 0.00021 0.00000 0.00000 48 4XZ 0.00000 0.00000 -0.00000 -0.00034 0.00003 49 4YZ -0.00000 -0.00000 0.00000 0.00043 -0.00010 50 6 C 1S 0.00020 0.00015 -0.00057 -0.00000 0.00000 51 2S -0.00048 -0.00040 0.00115 0.00000 -0.00000 52 2PX -0.00084 -0.00080 0.00267 0.00000 -0.00000 53 2PY 0.00026 0.00042 -0.00021 0.00000 0.00000 54 2PZ 0.00000 -0.00000 -0.00000 0.00150 0.00000 55 3S -0.00123 -0.00247 0.00088 -0.00000 -0.00000 56 3PX 0.00041 -0.00214 0.00060 -0.00000 -0.00000 57 3PY -0.00013 -0.00139 0.00153 0.00000 -0.00000 58 3PZ -0.00000 -0.00000 0.00000 0.00163 -0.00021 59 4XX 0.00004 0.00002 0.00001 -0.00000 0.00000 60 4YY -0.00000 0.00002 -0.00011 0.00000 0.00000 61 4ZZ -0.00000 0.00000 -0.00003 0.00000 -0.00000 62 4XY -0.00001 -0.00005 0.00011 -0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00000 -0.00065 0.00026 64 4YZ -0.00000 -0.00000 -0.00000 0.00010 -0.00004 65 7 C 1S -0.00004 -0.00009 0.00022 0.00000 -0.00000 66 2S -0.00001 0.00009 -0.00045 -0.00000 0.00000 67 2PX 0.00002 0.00031 -0.00047 0.00000 0.00000 68 2PY -0.00028 -0.00045 0.00061 0.00000 -0.00000 69 2PZ -0.00000 -0.00000 0.00000 0.00412 -0.00149 70 3S 0.00085 0.00125 -0.00244 0.00000 0.00000 71 3PX -0.00037 0.00046 0.00030 0.00000 0.00000 72 3PY -0.00053 -0.00065 0.00087 0.00000 -0.00000 73 3PZ -0.00000 -0.00000 0.00000 0.00344 -0.00129 74 4XX -0.00001 -0.00001 0.00008 0.00000 -0.00000 75 4YY 0.00001 0.00002 -0.00005 -0.00000 0.00000 76 4ZZ -0.00001 -0.00000 0.00001 -0.00000 -0.00000 77 4XY 0.00002 0.00000 -0.00006 -0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00000 -0.00000 0.00002 79 4YZ 0.00000 0.00000 -0.00000 -0.00009 0.00002 80 8 C 1S 0.00002 0.00006 -0.00009 0.00000 0.00000 81 2S -0.00003 -0.00011 0.00018 0.00000 -0.00000 82 2PX -0.00010 -0.00032 0.00037 -0.00000 -0.00000 83 2PY -0.00003 0.00001 -0.00015 -0.00000 0.00000 84 2PZ -0.00000 0.00000 -0.00000 -0.00037 -0.00004 85 3S -0.00050 -0.00029 0.00132 0.00000 -0.00000 86 3PX -0.00032 -0.00020 0.00064 0.00000 -0.00000 87 3PY 0.00011 0.00020 -0.00030 -0.00000 0.00000 88 3PZ 0.00000 0.00000 -0.00000 -0.00027 -0.00006 89 4XX -0.00001 -0.00001 0.00001 0.00000 -0.00000 90 4YY 0.00000 0.00001 -0.00003 0.00000 -0.00000 91 4ZZ 0.00000 0.00001 -0.00001 -0.00000 0.00000 92 4XY -0.00001 -0.00002 0.00003 0.00000 -0.00000 93 4XZ -0.00000 -0.00000 0.00000 0.00027 -0.00010 94 4YZ -0.00000 -0.00000 0.00000 0.00008 -0.00003 95 9 C 1S 0.00005 0.00001 0.00001 0.00000 0.00000 96 2S -0.00011 -0.00003 -0.00003 -0.00000 -0.00000 97 2PX -0.00005 -0.00004 -0.00006 -0.00000 0.00000 98 2PY 0.00016 0.00009 0.00029 -0.00000 0.00000 99 2PZ 0.00000 0.00000 -0.00000 -0.00361 0.00122 100 3S -0.00005 -0.00021 -0.00011 -0.00000 -0.00000 101 3PX 0.00004 -0.00008 -0.00027 -0.00000 0.00000 102 3PY -0.00002 0.00014 0.00006 -0.00000 0.00000 103 3PZ 0.00000 0.00000 -0.00000 -0.00330 0.00117 104 4XX 0.00001 -0.00000 0.00003 0.00000 -0.00000 105 4YY -0.00000 0.00000 -0.00002 -0.00000 0.00000 106 4ZZ -0.00000 0.00000 0.00000 -0.00000 0.00000 107 4XY -0.00000 0.00000 -0.00001 0.00000 -0.00000 108 4XZ -0.00000 -0.00000 -0.00000 0.00002 -0.00001 109 4YZ -0.00000 0.00000 0.00000 -0.00001 -0.00000 110 10 C 1S -0.00007 -0.00001 -0.00013 -0.00000 0.00000 111 2S 0.00006 -0.00006 0.00028 0.00000 -0.00000 112 2PX 0.00020 0.00000 0.00075 0.00000 -0.00000 113 2PY -0.00011 -0.00007 -0.00020 -0.00000 0.00000 114 2PZ -0.00000 0.00000 -0.00000 -0.00020 0.00005 115 3S 0.00030 0.00029 0.00132 0.00000 -0.00000 116 3PX 0.00027 0.00010 0.00078 0.00000 -0.00000 117 3PY -0.00020 0.00032 -0.00043 0.00000 0.00000 118 3PZ -0.00000 -0.00000 -0.00000 0.00005 -0.00006 119 4XX 0.00001 0.00001 0.00000 0.00000 -0.00000 120 4YY -0.00001 -0.00000 -0.00002 -0.00000 0.00000 121 4ZZ -0.00001 -0.00000 -0.00001 -0.00000 0.00000 122 4XY 0.00002 0.00001 0.00001 0.00000 -0.00000 123 4XZ -0.00000 -0.00000 0.00000 0.00025 -0.00009 124 4YZ 0.00000 0.00000 -0.00000 -0.00014 0.00005 125 11 C 1S 0.00010 0.00002 0.00013 0.00000 -0.00000 126 2S -0.00023 -0.00005 -0.00036 -0.00000 0.00000 127 2PX -0.00040 -0.00019 -0.00083 0.00000 0.00000 128 2PY 0.00053 -0.00006 0.00041 0.00000 -0.00000 129 2PZ -0.00000 -0.00000 0.00000 0.00412 -0.00134 130 3S -0.00047 -0.00144 -0.00034 -0.00000 -0.00000 131 3PX 0.00019 -0.00018 0.00096 0.00000 -0.00000 132 3PY 0.00092 -0.00084 0.00077 0.00000 -0.00000 133 3PZ -0.00000 -0.00000 0.00000 0.00304 -0.00104 134 4XX -0.00001 -0.00004 0.00012 0.00000 -0.00000 135 4YY -0.00001 0.00002 -0.00012 0.00000 0.00000 136 4ZZ 0.00001 0.00001 0.00001 0.00000 -0.00000 137 4XY -0.00001 -0.00003 0.00005 0.00000 -0.00000 138 4XZ 0.00000 0.00000 -0.00000 -0.00000 0.00002 139 4YZ -0.00000 -0.00000 0.00000 0.00010 -0.00002 140 12 H 1S -0.00028 0.00004 -0.00053 -0.00000 0.00000 141 2S 0.00049 -0.00013 -0.00019 -0.00000 0.00000 142 13 H 1S 0.00007 0.00004 -0.00006 -0.00000 0.00000 143 2S 0.00008 0.00017 -0.00022 0.00000 0.00000 144 14 H 1S 0.00003 -0.00000 0.00013 0.00000 -0.00000 145 2S 0.00011 -0.00003 0.00016 0.00000 -0.00000 146 15 H 1S 0.00002 0.00009 -0.00019 -0.00000 0.00000 147 2S 0.00002 0.00012 -0.00028 -0.00000 0.00000 148 16 H 1S -0.00001 0.00001 -0.00019 -0.00000 0.00000 149 2S 0.00020 0.00006 -0.00032 -0.00000 0.00000 150 17 H 1S 0.00106 0.00046 0.00021 0.00000 0.00000 151 2S 0.00209 -0.00002 0.00243 0.00000 -0.00000 152 18 H 1S 0.00220 -0.00128 0.00746 -0.00000 -0.00000 153 2S 0.00404 0.00013 0.00706 0.00000 -0.00000 154 19 H 1S -0.00143 0.00773 -0.00497 -0.00826 0.01065 155 2S -0.00164 0.00624 -0.00443 -0.00879 0.00976 16 17 18 19 20 16 2 H 1S 0.21174 17 2S 0.15939 0.13515 18 3 H 1S -0.02178 -0.03839 0.21125 19 2S -0.04059 -0.03865 0.16466 0.14537 20 4 C 1S 0.00832 0.01024 0.00791 0.01118 2.05286 21 2S -0.02063 -0.02515 -0.02083 -0.02337 -0.06393 22 2PX -0.02796 -0.05894 -0.02821 -0.05004 0.00486 23 2PY -0.01890 -0.04997 0.01084 0.01713 -0.00225 24 2PZ 0.00000 0.00000 -0.00804 -0.04509 -0.00000 25 3S -0.03310 -0.02555 -0.01308 -0.00827 -0.16282 26 3PX -0.01952 -0.02365 -0.00843 -0.01361 0.00313 27 3PY -0.01468 -0.02233 0.01635 0.01719 0.00878 28 3PZ 0.00000 0.00000 -0.01967 -0.04454 -0.00000 29 4XX 0.00327 -0.00025 0.00239 -0.00057 -0.01757 30 4YY 0.00082 0.00365 0.00001 0.00129 -0.01937 31 4ZZ -0.00021 0.00021 0.00044 0.00082 -0.01120 32 4XY 0.00871 0.00912 -0.00478 -0.00420 -0.00114 33 4XZ -0.00000 0.00000 0.00682 0.00687 0.00000 34 4YZ -0.00000 -0.00000 -0.00258 -0.00347 -0.00000 35 5 C 1S 0.00835 0.00606 -0.00522 -0.00744 0.02044 36 2S -0.01767 -0.01334 0.01205 0.01632 -0.04135 37 2PX -0.02306 -0.01453 0.01157 0.02534 -0.04492 38 2PY 0.00894 0.02935 -0.01062 -0.01384 0.07459 39 2PZ 0.00000 0.00000 -0.04851 -0.07639 0.00000 40 3S -0.03657 -0.02743 0.01810 0.01639 0.00436 41 3PX 0.00396 0.00124 -0.00990 -0.00327 -0.01404 42 3PY -0.00725 0.00283 0.00258 0.00442 0.00877 43 3PZ -0.00000 -0.00000 -0.03954 -0.05847 0.00000 44 4XX 0.00047 -0.00106 -0.00173 -0.00254 0.00105 45 4YY 0.00044 0.00244 0.00035 0.00109 -0.00301 46 4ZZ 0.00034 0.00012 -0.00006 -0.00027 0.00214 47 4XY 0.00084 0.00242 0.00084 0.00099 0.00471 48 4XZ -0.00000 0.00000 -0.00023 -0.00147 0.00000 49 4YZ -0.00000 -0.00000 0.00082 0.00204 -0.00000 50 6 C 1S -0.00162 0.00020 0.00198 0.00376 -0.00387 51 2S 0.00284 -0.00065 -0.00404 -0.00780 0.00858 52 2PX 0.00762 -0.00085 -0.00850 -0.01857 0.01512 53 2PY -0.00023 0.00280 0.00183 0.00312 -0.00780 54 2PZ -0.00000 0.00000 0.00203 0.01141 -0.00000 55 3S 0.00800 -0.00597 -0.01784 -0.02186 0.00870 56 3PX 0.01853 0.00964 -0.01440 -0.01372 -0.00958 57 3PY 0.00734 0.00697 -0.00866 -0.00961 -0.00135 58 3PZ -0.00000 -0.00000 0.00315 0.01069 0.00000 59 4XX 0.00015 0.00036 0.00005 0.00003 -0.00039 60 4YY -0.00040 -0.00033 0.00024 0.00053 -0.00055 61 4ZZ -0.00021 -0.00010 0.00008 0.00018 -0.00022 62 4XY -0.00009 0.00052 -0.00029 -0.00033 0.00187 63 4XZ -0.00000 -0.00000 -0.00251 -0.00393 0.00000 64 4YZ -0.00000 -0.00000 0.00034 0.00049 -0.00000 65 7 C 1S 0.00027 0.00080 -0.00070 -0.00115 0.00259 66 2S -0.00108 -0.00199 0.00124 0.00208 -0.00540 67 2PX -0.00081 -0.00030 0.00147 0.00263 -0.00740 68 2PY 0.00119 -0.00163 -0.00266 -0.00502 0.00626 69 2PZ 0.00000 -0.00000 0.01510 0.02554 0.00000 70 3S -0.00041 -0.00224 0.00919 0.01360 -0.01955 71 3PX -0.00535 -0.00288 0.00247 0.00098 0.00735 72 3PY 0.00032 -0.00220 -0.00421 -0.00685 0.00610 73 3PZ 0.00000 0.00000 0.01309 0.02146 -0.00000 74 4XX 0.00017 0.00010 -0.00017 -0.00041 0.00076 75 4YY -0.00009 0.00001 0.00018 0.00035 -0.00036 76 4ZZ -0.00008 -0.00008 -0.00004 -0.00008 0.00016 77 4XY -0.00008 -0.00001 0.00012 0.00030 -0.00052 78 4XZ -0.00000 -0.00000 -0.00012 0.00007 -0.00000 79 4YZ -0.00000 -0.00000 -0.00023 -0.00065 0.00000 80 8 C 1S -0.00017 0.00001 0.00039 0.00064 -0.00121 81 2S 0.00042 0.00018 -0.00063 -0.00122 0.00224 82 2PX 0.00089 -0.00124 -0.00147 -0.00269 0.00476 83 2PY -0.00004 -0.00118 0.00002 0.00070 -0.00109 84 2PZ -0.00000 0.00000 -0.00059 -0.00400 -0.00000 85 3S -0.00197 -0.00014 -0.00259 -0.00554 0.01440 86 3PX -0.00142 -0.00117 -0.00148 -0.00320 0.00808 87 3PY -0.00012 -0.00040 0.00130 0.00181 -0.00188 88 3PZ 0.00000 0.00000 -0.00023 -0.00291 -0.00000 89 4XX -0.00003 -0.00001 -0.00003 -0.00005 0.00002 90 4YY -0.00006 -0.00006 0.00009 0.00017 -0.00019 91 4ZZ -0.00001 -0.00003 0.00005 0.00006 -0.00010 92 4XY 0.00007 0.00002 -0.00012 -0.00023 0.00019 93 4XZ 0.00000 0.00000 0.00102 0.00173 -0.00000 94 4YZ -0.00000 -0.00000 0.00029 0.00052 -0.00000 95 9 C 1S 0.00016 0.00046 0.00008 0.00023 -0.00022 96 2S -0.00054 -0.00111 -0.00009 -0.00043 0.00074 97 2PX -0.00048 -0.00112 0.00000 -0.00020 0.00076 98 2PY 0.00102 0.00411 -0.00010 -0.00046 -0.00099 99 2PZ 0.00000 0.00000 -0.01319 -0.02409 -0.00000 100 3S 0.00136 -0.00060 -0.00113 -0.00149 -0.00214 101 3PX 0.00046 -0.00049 -0.00027 0.00006 -0.00220 102 3PY -0.00128 0.00039 0.00062 0.00036 0.00126 103 3PZ -0.00000 0.00000 -0.01244 -0.02179 0.00000 104 4XX 0.00011 0.00019 -0.00003 -0.00009 0.00006 105 4YY -0.00004 -0.00006 0.00002 0.00007 -0.00008 106 4ZZ -0.00002 -0.00000 0.00001 0.00001 0.00004 107 4XY -0.00009 -0.00003 0.00003 0.00003 0.00014 108 4XZ -0.00000 -0.00000 0.00010 0.00011 -0.00000 109 4YZ 0.00000 0.00000 -0.00002 -0.00011 -0.00000 110 10 C 1S -0.00074 -0.00083 0.00017 0.00040 0.00058 111 2S 0.00138 0.00131 -0.00059 -0.00116 -0.00117 112 2PX 0.00303 0.00460 -0.00080 -0.00245 -0.00220 113 2PY -0.00081 -0.00327 0.00022 0.00041 0.00064 114 2PZ -0.00000 -0.00000 -0.00024 -0.00069 0.00000 115 3S 0.00412 0.00547 0.00059 -0.00144 0.00208 116 3PX 0.00383 0.00442 -0.00007 -0.00134 -0.00049 117 3PY -0.00432 -0.00429 0.00230 0.00245 0.00314 118 3PZ -0.00000 -0.00000 0.00071 0.00060 0.00000 119 4XX -0.00001 0.00016 0.00010 0.00013 0.00003 120 4YY -0.00014 -0.00020 0.00002 0.00004 0.00012 121 4ZZ -0.00008 -0.00013 -0.00002 -0.00003 0.00008 122 4XY 0.00005 0.00030 0.00005 0.00015 -0.00004 123 4XZ 0.00000 -0.00000 0.00094 0.00168 -0.00000 124 4YZ -0.00000 -0.00000 -0.00051 -0.00092 0.00000 125 11 C 1S 0.00133 0.00100 -0.00008 -0.00026 -0.00213 126 2S -0.00327 -0.00235 0.00061 0.00094 0.00466 127 2PX -0.00429 -0.00626 0.00019 0.00178 0.00689 128 2PY 0.00276 0.00642 -0.00019 0.00176 -0.00125 129 2PZ 0.00000 0.00000 0.01483 0.02778 -0.00000 130 3S -0.00048 -0.00064 -0.00705 -0.00509 0.00174 131 3PX 0.00371 0.00473 -0.00111 -0.00152 0.00319 132 3PY 0.01211 0.01338 -0.00517 -0.00254 -0.00930 133 3PZ -0.00000 -0.00000 0.01146 0.02071 -0.00000 134 4XX 0.00047 0.00024 -0.00037 -0.00067 0.00007 135 4YY -0.00038 -0.00043 0.00022 0.00045 -0.00019 136 4ZZ 0.00001 0.00001 0.00005 0.00003 -0.00013 137 4XY 0.00017 0.00012 -0.00021 -0.00028 0.00021 138 4XZ -0.00000 -0.00000 -0.00012 0.00002 -0.00000 139 4YZ -0.00000 -0.00000 0.00027 0.00064 -0.00000 140 12 H 1S -0.00280 -0.00392 0.00087 0.00103 0.00232 141 2S 0.00551 0.00478 -0.00052 0.00123 -0.00596 142 13 H 1S -0.00012 0.00109 0.00022 0.00078 0.00009 143 2S -0.00132 0.00055 0.00124 0.00214 0.00100 144 14 H 1S 0.00059 0.00102 -0.00020 -0.00040 -0.00024 145 2S 0.00137 0.00182 -0.00036 -0.00049 -0.00087 146 15 H 1S -0.00037 -0.00046 0.00050 0.00123 -0.00141 147 2S -0.00072 -0.00069 0.00081 0.00182 -0.00214 148 16 H 1S -0.00020 -0.00094 0.00051 0.00072 -0.00256 149 2S 0.00018 0.00115 0.00082 0.00219 -0.00333 150 17 H 1S -0.00274 0.01584 0.00377 0.00843 0.01302 151 2S 0.01497 0.03155 0.00068 0.00350 0.01896 152 18 H 1S 0.02783 0.05216 -0.01165 -0.00805 -0.05862 153 2S 0.03931 0.06188 -0.00455 -0.00079 -0.00809 154 19 H 1S -0.02178 -0.03839 -0.02067 -0.04617 0.00791 155 2S -0.04059 -0.03865 -0.04617 -0.05522 0.01118 21 22 23 24 25 21 2S 0.32784 22 2PX 0.00181 0.40555 23 2PY 0.00575 -0.00673 0.42460 24 2PZ -0.00000 -0.00000 0.00000 0.33296 25 3S 0.25747 -0.06604 0.00727 0.00000 0.25268 26 3PX -0.00493 0.12710 -0.01939 -0.00000 -0.02733 27 3PY -0.02697 -0.02326 0.14194 0.00000 -0.00442 28 3PZ -0.00000 -0.00000 0.00000 0.23268 0.00000 29 4XX -0.00231 0.01142 0.00025 -0.00000 -0.00290 30 4YY 0.00101 -0.01411 -0.00974 0.00000 0.00309 31 4ZZ -0.01616 0.00161 0.00052 0.00000 -0.01185 32 4XY 0.00165 0.00019 -0.02020 -0.00000 0.00080 33 4XZ -0.00000 -0.00000 -0.00000 -0.00702 0.00000 34 4YZ -0.00000 0.00000 0.00000 0.01064 -0.00000 35 5 C 1S -0.04019 0.04648 -0.07206 -0.00000 -0.01245 36 2S 0.07234 -0.09472 0.14865 0.00000 0.04695 37 2PX 0.08733 -0.06537 0.15470 0.00000 0.07800 38 2PY -0.14738 0.15809 -0.21324 0.00000 -0.16494 39 2PZ -0.00000 0.00000 0.00000 0.30916 -0.00000 40 3S 0.01203 -0.03108 0.05666 0.00000 -0.02250 41 3PX 0.03776 0.01238 0.07382 0.00000 0.01796 42 3PY -0.02777 0.00357 -0.02814 0.00000 -0.00906 43 3PZ -0.00000 0.00000 0.00000 0.21366 -0.00000 44 4XX -0.00263 0.01341 -0.00071 -0.00000 -0.00427 45 4YY 0.00439 -0.00824 -0.00709 -0.00000 0.00419 46 4ZZ -0.00447 0.00349 -0.00538 -0.00000 -0.00275 47 4XY -0.00960 -0.00057 -0.00983 0.00000 -0.01150 48 4XZ -0.00000 -0.00000 0.00000 0.00886 0.00000 49 4YZ 0.00000 0.00000 -0.00000 -0.01121 0.00000 50 6 C 1S 0.00774 -0.01244 0.00663 0.00000 0.00476 51 2S -0.01712 0.02834 -0.01834 -0.00000 -0.01520 52 2PX -0.03225 0.04218 -0.03611 -0.00000 -0.03614 53 2PY 0.01497 -0.01986 0.01452 -0.00000 0.10224 54 2PZ 0.00000 -0.00000 0.00000 -0.02103 0.00000 55 3S -0.01325 0.08707 0.01921 -0.00000 -0.02472 56 3PX 0.01778 0.01997 0.03395 -0.00000 0.00617 57 3PY 0.00334 0.03553 -0.04266 -0.00000 -0.00482 58 3PZ -0.00000 -0.00000 -0.00000 -0.03010 -0.00000 59 4XX 0.00081 -0.00261 0.00142 0.00000 -0.00143 60 4YY 0.00121 -0.00110 0.00211 -0.00000 0.00302 61 4ZZ 0.00045 -0.00017 -0.00012 -0.00000 0.00047 62 4XY -0.00370 0.00508 -0.00577 0.00000 -0.00577 63 4XZ -0.00000 0.00000 0.00000 0.01396 0.00000 64 4YZ 0.00000 -0.00000 0.00000 -0.00219 0.00000 65 7 C 1S -0.00550 0.00620 -0.00793 -0.00000 -0.01535 66 2S 0.01123 -0.01106 0.01532 0.00000 0.03042 67 2PX 0.01329 -0.01469 0.02290 0.00000 0.08809 68 2PY -0.01296 0.01811 -0.01753 -0.00000 -0.05723 69 2PZ -0.00000 0.00000 -0.00000 -0.08254 -0.00000 70 3S 0.03655 -0.07718 0.08854 0.00000 0.08259 71 3PX -0.01212 0.00850 -0.01968 -0.00000 0.02011 72 3PY -0.01193 0.03265 -0.02757 -0.00000 -0.03623 73 3PZ 0.00000 -0.00000 -0.00000 -0.06910 -0.00000 74 4XX -0.00157 0.00128 -0.00194 -0.00000 -0.00312 75 4YY 0.00075 -0.00104 0.00121 0.00000 0.00256 76 4ZZ -0.00037 0.00051 -0.00047 -0.00000 -0.00132 77 4XY 0.00096 -0.00107 0.00118 0.00000 0.00025 78 4XZ 0.00000 -0.00000 0.00000 0.00031 0.00000 79 4YZ -0.00000 0.00000 0.00000 0.00165 -0.00000 80 8 C 1S 0.00223 -0.00312 0.00344 0.00000 0.01132 81 2S -0.00457 0.00495 -0.00546 -0.00000 -0.01964 82 2PX -0.00802 0.01091 -0.01464 -0.00000 -0.06549 83 2PY 0.00265 -0.00106 0.00226 0.00000 -0.00498 84 2PZ 0.00000 -0.00000 0.00000 0.00468 0.00000 85 3S -0.02525 0.03646 -0.05193 -0.00000 -0.04210 86 3PX -0.01393 0.02080 -0.02569 -0.00000 -0.03334 87 3PY 0.00305 -0.01015 0.01075 0.00000 0.00272 88 3PZ 0.00000 -0.00000 0.00000 0.00333 0.00000 89 4XX 0.00003 0.00025 -0.00045 -0.00000 -0.00044 90 4YY 0.00035 -0.00048 0.00069 -0.00000 0.00173 91 4ZZ 0.00013 -0.00036 0.00041 0.00000 0.00075 92 4XY -0.00046 0.00062 -0.00047 -0.00000 -0.00053 93 4XZ -0.00000 -0.00000 -0.00000 -0.00541 0.00000 94 4YZ 0.00000 -0.00000 -0.00000 -0.00145 0.00000 95 9 C 1S 0.00058 -0.00117 -0.00132 0.00000 -0.00141 96 2S -0.00170 0.00287 0.00195 -0.00000 0.00209 97 2PX -0.00175 0.00246 0.00212 0.00000 0.00188 98 2PY 0.00079 -0.00395 -0.00367 0.00000 0.03264 99 2PZ 0.00000 0.00000 0.00000 0.06970 0.00000 100 3S 0.00237 0.00102 0.01246 0.00000 0.00472 101 3PX 0.00329 -0.00158 0.01235 0.00000 0.00330 102 3PY -0.00234 0.00042 -0.00297 0.00000 0.01228 103 3PZ -0.00000 0.00000 0.00000 0.06462 -0.00000 104 4XX -0.00010 -0.00017 -0.00084 -0.00000 -0.00079 105 4YY 0.00014 -0.00006 0.00041 0.00000 0.00047 106 4ZZ -0.00006 0.00002 -0.00022 0.00000 -0.00008 107 4XY -0.00030 0.00027 0.00008 -0.00000 -0.00041 108 4XZ 0.00000 0.00000 0.00000 -0.00047 0.00000 109 4YZ 0.00000 -0.00000 -0.00000 0.00007 0.00000 110 10 C 1S -0.00117 0.00224 0.00175 -0.00000 -0.00482 111 2S 0.00215 -0.00274 -0.00317 0.00000 0.00853 112 2PX 0.00375 -0.00885 -0.00898 0.00000 0.03230 113 2PY -0.00059 0.00227 0.00320 0.00000 -0.02050 114 2PZ -0.00000 0.00000 0.00000 0.00326 -0.00000 115 3S -0.00248 -0.01648 -0.03629 0.00000 0.00582 116 3PX 0.00128 -0.01274 -0.01596 0.00000 0.01000 117 3PY -0.00450 0.00094 0.00478 -0.00000 -0.00638 118 3PZ -0.00000 0.00000 0.00000 -0.00200 -0.00000 119 4XX 0.00001 -0.00054 -0.00034 -0.00000 0.00010 120 4YY -0.00026 0.00053 0.00038 0.00000 -0.00045 121 4ZZ -0.00021 0.00052 0.00009 0.00000 -0.00050 122 4XY 0.00012 -0.00043 -0.00086 -0.00000 -0.00050 123 4XZ -0.00000 -0.00000 -0.00000 -0.00501 -0.00000 124 4YZ -0.00000 0.00000 0.00000 0.00265 -0.00000 125 11 C 1S 0.00418 -0.00705 -0.00144 0.00000 0.01003 126 2S -0.00927 0.01351 0.00324 -0.00000 -0.01865 127 2PX -0.01303 0.02382 0.00617 -0.00000 -0.06189 128 2PY 0.00414 -0.00797 -0.02524 -0.00000 -0.03243 129 2PZ 0.00000 -0.00000 -0.00000 -0.08037 0.00000 130 3S -0.00350 0.05237 0.00213 -0.00000 -0.03841 131 3PX -0.00552 0.00171 -0.03652 -0.00000 -0.03173 132 3PY 0.01627 -0.01083 -0.01374 -0.00000 -0.00480 133 3PZ 0.00000 -0.00000 -0.00000 -0.05870 0.00000 134 4XX -0.00034 0.00082 -0.00209 -0.00000 -0.00073 135 4YY 0.00035 -0.00006 0.00284 -0.00000 0.00108 136 4ZZ 0.00020 -0.00055 -0.00014 -0.00000 0.00078 137 4XY -0.00035 0.00111 -0.00134 -0.00000 -0.00217 138 4XZ 0.00000 -0.00000 0.00000 0.00036 0.00000 139 4YZ 0.00000 -0.00000 -0.00000 -0.00179 0.00000 140 12 H 1S -0.00552 0.00746 0.01461 -0.00000 0.00335 141 2S 0.00870 -0.01539 0.01584 0.00000 0.02210 142 13 H 1S -0.00024 -0.00049 -0.00156 0.00000 -0.00007 143 2S -0.00149 -0.00198 -0.00121 0.00000 -0.00361 144 14 H 1S 0.00042 -0.00110 -0.00243 0.00000 -0.00013 145 2S 0.00160 -0.00297 -0.00205 0.00000 -0.00223 146 15 H 1S 0.00282 -0.00299 0.00429 0.00000 0.00862 147 2S 0.00463 -0.00412 0.00588 0.00000 0.01462 148 16 H 1S 0.00425 -0.00537 0.00729 0.00000 0.01551 149 2S 0.00581 -0.01091 0.00833 0.00000 0.00777 150 17 H 1S -0.03038 0.00816 -0.04125 -0.00000 -0.05407 151 2S -0.04177 0.00751 -0.10165 -0.00000 -0.06409 152 18 H 1S 0.11117 -0.11787 -0.24035 0.00000 0.10557 153 2S 0.01914 -0.11159 -0.21712 0.00000 0.02812 154 19 H 1S -0.02083 -0.02821 0.01084 0.00804 -0.01308 155 2S -0.02337 -0.05004 0.01713 0.04509 -0.00827 26 27 28 29 30 26 3PX 0.04369 27 3PY -0.01432 0.05814 28 3PZ -0.00000 0.00000 0.16567 29 4XX 0.00300 -0.00015 -0.00000 0.00107 30 4YY -0.00351 -0.00304 0.00000 -0.00065 0.00138 31 4ZZ 0.00077 0.00153 0.00000 0.00025 -0.00002 32 4XY 0.00044 -0.00750 -0.00000 -0.00018 0.00062 33 4XZ -0.00000 -0.00000 -0.00555 -0.00000 -0.00000 34 4YZ 0.00000 0.00000 0.00756 0.00000 0.00000 35 5 C 1S 0.00834 -0.01417 -0.00000 0.00084 -0.00306 36 2S -0.02796 0.03951 0.00000 -0.00246 0.00447 37 2PX -0.02140 0.04911 0.00000 -0.01224 0.00833 38 2PY 0.07040 -0.07185 0.00000 -0.00132 0.00755 39 2PZ 0.00000 0.00000 0.21460 0.00000 0.00000 40 3S 0.00295 0.00455 -0.00000 0.00020 0.00276 41 3PX 0.00090 0.01721 0.00000 -0.00381 0.00156 42 3PY 0.00434 -0.00012 0.00000 -0.00178 0.00325 43 3PZ 0.00000 0.00000 0.14934 0.00000 0.00000 44 4XX 0.00400 -0.00073 -0.00000 0.00075 -0.00078 45 4YY -0.00183 -0.00242 -0.00000 -0.00077 0.00108 46 4ZZ 0.00100 -0.00113 -0.00000 0.00013 -0.00025 47 4XY 0.00112 -0.00373 0.00000 -0.00033 0.00073 48 4XZ -0.00000 0.00000 0.00681 -0.00000 0.00000 49 4YZ -0.00000 -0.00000 -0.00803 0.00000 -0.00000 50 6 C 1S -0.00335 -0.00019 0.00000 -0.00201 0.00168 51 2S 0.00908 -0.00277 -0.00000 0.00425 -0.00307 52 2PX 0.01060 -0.01386 -0.00000 0.00960 -0.00610 53 2PY -0.01304 0.03926 -0.00000 -0.00178 0.00009 54 2PZ -0.00000 -0.00000 -0.03282 -0.00000 0.00000 55 3S 0.02392 0.00003 -0.00000 0.00645 -0.00744 56 3PX -0.00061 0.00753 -0.00000 0.00157 -0.00199 57 3PY 0.01310 -0.01719 -0.00000 0.00035 0.00016 58 3PZ -0.00000 -0.00000 -0.03236 -0.00000 0.00000 59 4XX 0.00016 -0.00094 0.00000 0.00006 0.00014 60 4YY -0.00121 0.00208 -0.00000 -0.00026 0.00007 61 4ZZ -0.00013 -0.00018 -0.00000 -0.00014 0.00008 62 4XY 0.00233 -0.00256 0.00000 -0.00008 0.00027 63 4XZ 0.00000 0.00000 0.01010 -0.00000 0.00000 64 4YZ -0.00000 -0.00000 -0.00205 -0.00000 -0.00000 65 7 C 1S 0.00090 -0.00735 -0.00000 0.00051 0.00014 66 2S -0.00310 0.01478 0.00000 -0.00095 -0.00043 67 2PX -0.01762 0.04061 0.00000 -0.00087 -0.00022 68 2PY 0.00912 -0.02361 -0.00000 0.00196 -0.00036 69 2PZ 0.00000 -0.00000 -0.07533 0.00000 -0.00000 70 3S -0.03264 0.04956 0.00000 -0.00337 0.00035 71 3PX -0.00006 0.00853 -0.00000 0.00058 -0.00031 72 3PY 0.01354 -0.01971 -0.00000 0.00213 -0.00136 73 3PZ -0.00000 -0.00000 -0.06135 0.00000 -0.00000 74 4XX 0.00075 -0.00128 -0.00000 0.00021 -0.00008 75 4YY -0.00057 0.00121 0.00000 -0.00014 0.00008 76 4ZZ 0.00005 -0.00064 0.00000 0.00005 -0.00001 77 4XY -0.00016 0.00016 0.00000 -0.00018 0.00014 78 4XZ -0.00000 0.00000 -0.00004 -0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00172 0.00000 -0.00000 80 8 C 1S -0.00303 0.00480 0.00000 -0.00026 0.00009 81 2S 0.00507 -0.00782 -0.00000 0.00059 -0.00019 82 2PX 0.01397 -0.02891 -0.00000 0.00083 -0.00046 83 2PY -0.00507 -0.00290 0.00000 -0.00053 0.00028 84 2PZ -0.00000 0.00000 0.00183 -0.00000 -0.00000 85 3S 0.01567 -0.02264 -0.00000 0.00208 -0.00054 86 3PX 0.01165 -0.01605 -0.00000 0.00112 -0.00037 87 3PY -0.00466 0.00298 0.00000 -0.00034 0.00025 88 3PZ -0.00000 0.00000 0.00172 -0.00000 -0.00000 89 4XX 0.00029 -0.00046 -0.00000 -0.00002 0.00000 90 4YY -0.00054 0.00102 -0.00000 -0.00005 0.00002 91 4ZZ -0.00032 0.00036 0.00000 -0.00000 -0.00001 92 4XY 0.00022 -0.00014 -0.00000 0.00010 -0.00004 93 4XZ -0.00000 -0.00000 -0.00475 0.00000 -0.00000 94 4YZ -0.00000 -0.00000 -0.00134 -0.00000 -0.00000 95 9 C 1S 0.00087 -0.00256 -0.00000 -0.00014 0.00013 96 2S -0.00132 0.00532 0.00000 0.00033 -0.00034 97 2PX 0.00416 0.00662 0.00000 0.00048 -0.00048 98 2PY -0.00102 0.00686 0.00000 0.00018 0.00035 99 2PZ 0.00000 0.00000 0.06257 -0.00000 0.00000 100 3S -0.00340 0.00894 0.00000 0.00052 -0.00057 101 3PX 0.00095 0.00474 0.00000 -0.00006 -0.00018 102 3PY 0.00149 0.00240 0.00000 0.00005 0.00020 103 3PZ 0.00000 0.00000 0.05565 -0.00000 0.00000 104 4XX 0.00045 -0.00097 -0.00000 0.00002 0.00002 105 4YY -0.00025 0.00037 -0.00000 -0.00002 0.00001 106 4ZZ -0.00002 -0.00014 0.00000 0.00000 0.00000 107 4XY -0.00007 0.00008 -0.00000 0.00001 0.00000 108 4XZ -0.00000 0.00000 -0.00026 -0.00000 -0.00000 109 4YZ -0.00000 -0.00000 -0.00039 -0.00000 0.00000 110 10 C 1S -0.00207 0.00075 0.00000 -0.00020 0.00011 111 2S 0.00341 -0.00159 -0.00000 0.00043 -0.00025 112 2PX 0.00831 0.00132 -0.00000 0.00089 -0.00029 113 2PY 0.00371 -0.00062 0.00000 -0.00012 -0.00026 114 2PZ -0.00000 0.00000 0.01429 -0.00000 -0.00000 115 3S 0.00022 -0.01345 -0.00000 0.00146 -0.00017 116 3PX -0.00029 -0.00432 0.00000 0.00091 -0.00020 117 3PY 0.00110 0.00278 0.00000 -0.00021 -0.00012 118 3PZ 0.00000 0.00000 0.00745 -0.00000 -0.00000 119 4XX 0.00003 -0.00024 -0.00000 -0.00005 0.00007 120 4YY -0.00029 0.00043 0.00000 0.00001 -0.00003 121 4ZZ -0.00002 0.00001 0.00000 0.00001 -0.00002 122 4XY 0.00041 -0.00112 -0.00000 -0.00009 0.00013 123 4XZ -0.00000 -0.00000 -0.00390 0.00000 -0.00000 124 4YZ -0.00000 0.00000 0.00228 0.00000 -0.00000 125 11 C 1S -0.00158 -0.00284 0.00000 0.00002 -0.00013 126 2S 0.00248 0.00545 -0.00000 -0.00022 0.00023 127 2PX -0.00434 -0.00369 -0.00000 -0.00060 0.00027 128 2PY 0.01893 -0.03628 -0.00000 -0.00192 0.00271 129 2PZ -0.00000 -0.00000 -0.05999 0.00000 -0.00000 130 3S 0.01516 -0.00433 -0.00000 -0.00159 0.00132 131 3PX -0.00058 -0.01812 -0.00000 0.00021 0.00090 132 3PY 0.00322 -0.01697 -0.00000 -0.00210 0.00262 133 3PZ -0.00000 -0.00000 -0.04381 -0.00000 -0.00000 134 4XX 0.00079 -0.00140 -0.00000 0.00029 -0.00016 135 4YY -0.00114 0.00226 -0.00000 -0.00017 0.00002 136 4ZZ -0.00004 -0.00027 0.00000 0.00000 -0.00000 137 4XY 0.00091 -0.00180 -0.00000 0.00009 -0.00003 138 4XZ -0.00000 0.00000 -0.00057 -0.00000 0.00000 139 4YZ -0.00000 -0.00000 -0.00175 -0.00000 0.00000 140 12 H 1S -0.01353 0.02310 0.00000 0.00009 -0.00068 141 2S -0.01897 0.02189 0.00000 -0.00119 0.00057 142 13 H 1S -0.00270 -0.00269 0.00000 -0.00035 0.00047 143 2S -0.00252 -0.00274 0.00000 -0.00073 0.00080 144 14 H 1S -0.00144 -0.00367 0.00000 -0.00007 0.00018 145 2S 0.00070 -0.00630 -0.00000 -0.00014 0.00027 146 15 H 1S -0.00498 0.00417 0.00000 -0.00052 0.00027 147 2S -0.00558 0.00691 0.00000 -0.00085 0.00034 148 16 H 1S -0.00373 0.00873 0.00000 -0.00034 0.00018 149 2S -0.00409 0.00465 0.00000 -0.00120 0.00133 150 17 H 1S 0.01601 -0.01944 -0.00000 -0.00628 0.01016 151 2S 0.01547 -0.03971 -0.00000 -0.00570 0.00988 152 18 H 1S -0.02934 -0.08521 0.00000 -0.00496 0.01164 153 2S -0.02676 -0.06946 0.00000 -0.00515 0.01134 154 19 H 1S -0.00843 0.01635 0.01967 0.00239 0.00001 155 2S -0.01361 0.01719 0.04454 -0.00057 0.00129 31 32 33 34 35 31 4ZZ 0.00092 32 4XY -0.00012 0.00153 33 4XZ -0.00000 0.00000 0.00056 34 4YZ 0.00000 -0.00000 -0.00038 0.00041 35 5 C 1S 0.00230 0.00508 0.00000 -0.00000 2.05301 36 2S -0.00483 -0.01048 -0.00000 0.00000 -0.06390 37 2PX -0.00388 -0.00152 0.00000 -0.00000 -0.00375 38 2PY 0.00630 0.01077 -0.00000 0.00000 0.00088 39 2PZ 0.00000 -0.00000 -0.00990 0.01156 0.00000 40 3S -0.00178 -0.00816 -0.00000 0.00000 -0.16414 41 3PX -0.00154 -0.00018 0.00000 -0.00000 0.00497 42 3PY 0.00101 0.00114 -0.00000 0.00000 -0.01214 43 3PZ 0.00000 -0.00000 -0.00708 0.00804 -0.00000 44 4XX 0.00018 -0.00012 -0.00000 0.00000 -0.01788 45 4YY -0.00027 0.00060 0.00000 -0.00000 -0.01933 46 4ZZ 0.00029 0.00037 0.00000 -0.00000 -0.01128 47 4XY 0.00037 0.00047 0.00000 0.00000 -0.00137 48 4XZ 0.00000 0.00000 -0.00009 0.00020 0.00000 49 4YZ -0.00000 0.00000 0.00026 -0.00036 -0.00000 50 6 C 1S -0.00033 0.00077 0.00000 -0.00000 0.01472 51 2S 0.00070 -0.00137 -0.00000 0.00000 -0.02915 52 2PX 0.00074 -0.00453 -0.00000 0.00000 -0.07416 53 2PY -0.00035 0.00072 -0.00000 0.00000 0.00709 54 2PZ 0.00000 0.00000 -0.00247 0.00180 0.00000 55 3S 0.00112 -0.00244 -0.00000 0.00000 0.00503 56 3PX -0.00088 -0.00093 -0.00000 -0.00000 -0.00952 57 3PY -0.00002 0.00289 -0.00000 -0.00000 0.00815 58 3PZ 0.00000 0.00000 -0.00106 0.00052 0.00000 59 4XX -0.00010 -0.00030 -0.00000 0.00000 -0.00751 60 4YY -0.00003 0.00013 0.00000 -0.00000 0.00291 61 4ZZ -0.00001 0.00010 0.00000 -0.00000 0.00163 62 4XY 0.00015 0.00031 -0.00000 0.00000 0.00067 63 4XZ 0.00000 -0.00000 -0.00039 0.00047 0.00000 64 4YZ -0.00000 -0.00000 0.00007 -0.00006 0.00000 65 7 C 1S 0.00013 -0.00011 -0.00000 0.00000 -0.00461 66 2S -0.00031 0.00023 0.00000 -0.00000 0.00982 67 2PX -0.00060 -0.00009 0.00000 -0.00000 0.01447 68 2PY 0.00012 -0.00075 -0.00000 -0.00000 -0.00796 69 2PZ -0.00000 0.00000 0.00104 -0.00141 -0.00000 70 3S -0.00152 -0.00231 0.00000 -0.00000 0.00760 71 3PX 0.00051 0.00042 -0.00000 0.00000 0.00454 72 3PY 0.00052 0.00031 -0.00000 -0.00000 0.00280 73 3PZ -0.00000 0.00000 0.00109 -0.00137 -0.00000 74 4XX 0.00005 -0.00007 -0.00000 0.00000 -0.00181 75 4YY -0.00003 0.00004 0.00000 -0.00000 0.00132 76 4ZZ 0.00001 -0.00002 0.00000 -0.00000 -0.00029 77 4XY -0.00005 0.00005 0.00000 -0.00000 0.00153 78 4XZ 0.00000 -0.00000 -0.00009 0.00007 0.00000 79 4YZ -0.00000 -0.00000 0.00006 -0.00003 -0.00000 80 8 C 1S -0.00009 -0.00000 0.00000 -0.00000 0.00233 81 2S 0.00014 -0.00018 -0.00000 0.00000 -0.00603 82 2PX 0.00044 0.00002 -0.00000 0.00000 -0.01100 83 2PY 0.00001 0.00016 0.00000 -0.00000 0.00165 84 2PZ -0.00000 0.00000 0.00060 -0.00023 0.00000 85 3S 0.00104 0.00117 -0.00000 0.00000 -0.00455 86 3PX 0.00061 0.00041 -0.00000 0.00000 -0.00605 87 3PY -0.00017 -0.00056 0.00000 -0.00000 -0.00558 88 3PZ -0.00000 0.00000 0.00055 -0.00025 0.00000 89 4XX 0.00000 0.00003 0.00000 -0.00000 0.00025 90 4YY -0.00001 0.00002 0.00000 -0.00000 0.00046 91 4ZZ -0.00001 -0.00002 -0.00000 0.00000 -0.00004 92 4XY -0.00000 -0.00005 -0.00000 -0.00000 -0.00036 93 4XZ -0.00000 0.00000 0.00007 -0.00010 -0.00000 94 4YZ -0.00000 0.00000 0.00001 -0.00002 0.00000 95 9 C 1S 0.00000 0.00011 0.00000 -0.00000 0.00009 96 2S 0.00001 -0.00016 -0.00000 0.00000 0.00019 97 2PX 0.00002 0.00000 -0.00000 0.00000 -0.00032 98 2PY -0.00023 -0.00024 -0.00000 0.00000 0.00078 99 2PZ 0.00000 -0.00000 -0.00056 0.00102 0.00000 100 3S -0.00024 -0.00069 -0.00000 0.00000 -0.00718 101 3PX -0.00015 -0.00042 -0.00000 0.00000 -0.00322 102 3PY 0.00004 -0.00016 -0.00000 0.00000 0.00044 103 3PZ 0.00000 -0.00000 -0.00078 0.00119 0.00000 104 4XX 0.00001 -0.00001 -0.00000 0.00000 -0.00053 105 4YY -0.00001 0.00001 0.00000 0.00000 0.00020 106 4ZZ 0.00000 0.00001 -0.00000 0.00000 0.00002 107 4XY 0.00001 -0.00000 0.00000 -0.00000 0.00007 108 4XZ -0.00000 0.00000 0.00002 -0.00003 0.00000 109 4YZ -0.00000 0.00000 0.00001 0.00001 0.00000 110 10 C 1S 0.00002 0.00009 0.00000 -0.00000 0.00202 111 2S -0.00008 -0.00028 -0.00000 0.00000 -0.00519 112 2PX -0.00021 -0.00068 -0.00000 0.00000 -0.00983 113 2PY 0.00014 0.00025 0.00000 -0.00000 0.00006 114 2PZ -0.00000 0.00000 0.00014 -0.00049 0.00000 115 3S -0.00005 0.00031 -0.00000 -0.00000 -0.00394 116 3PX -0.00019 -0.00007 -0.00000 -0.00000 -0.00432 117 3PY 0.00029 -0.00019 0.00000 -0.00000 0.00462 118 3PZ -0.00000 0.00000 0.00033 -0.00057 0.00000 119 4XX -0.00000 0.00002 0.00000 -0.00000 0.00033 120 4YY 0.00001 0.00001 -0.00000 0.00000 0.00030 121 4ZZ 0.00001 -0.00000 -0.00000 0.00000 -0.00003 122 4XY -0.00001 0.00007 0.00000 -0.00000 0.00048 123 4XZ -0.00000 0.00000 0.00006 -0.00011 -0.00000 124 4YZ 0.00000 -0.00000 -0.00003 0.00004 -0.00000 125 11 C 1S -0.00022 -0.00015 -0.00000 -0.00000 -0.00389 126 2S 0.00035 0.00027 0.00000 0.00000 0.00789 127 2PX 0.00054 0.00098 0.00000 -0.00000 0.01428 128 2PY -0.00003 0.00156 0.00000 -0.00000 0.00675 129 2PZ -0.00000 -0.00000 0.00051 -0.00157 -0.00000 130 3S 0.00023 0.00203 0.00000 -0.00000 0.01227 131 3PX 0.00004 0.00182 0.00000 -0.00000 0.00542 132 3PY -0.00079 0.00218 0.00000 -0.00000 0.00176 133 3PZ -0.00000 -0.00000 0.00048 -0.00121 -0.00000 134 4XX 0.00000 -0.00010 -0.00000 0.00000 -0.00184 135 4YY -0.00000 0.00004 0.00000 -0.00000 0.00159 136 4ZZ -0.00001 -0.00002 0.00000 -0.00000 -0.00029 137 4XY 0.00002 -0.00001 -0.00000 0.00000 -0.00032 138 4XZ 0.00000 -0.00000 -0.00009 0.00009 0.00000 139 4YZ 0.00000 -0.00000 -0.00003 0.00001 0.00000 140 12 H 1S 0.00013 0.00005 -0.00000 -0.00000 0.00554 141 2S -0.00053 0.00081 0.00000 -0.00000 0.00414 142 13 H 1S -0.00003 0.00022 0.00000 -0.00000 0.00311 143 2S 0.00002 0.00037 0.00000 -0.00000 0.00617 144 14 H 1S -0.00002 -0.00012 0.00000 0.00000 -0.00141 145 2S -0.00005 -0.00016 0.00000 0.00000 -0.00351 146 15 H 1S -0.00006 0.00015 0.00000 -0.00000 0.00269 147 2S -0.00007 0.00038 0.00000 -0.00000 0.00654 148 16 H 1S -0.00036 -0.00009 0.00000 -0.00000 0.00762 149 2S -0.00050 0.00012 0.00000 -0.00000 0.00433 150 17 H 1S 0.00044 0.00307 0.00000 0.00000 -0.05852 151 2S 0.00116 0.00708 0.00000 -0.00000 -0.00938 152 18 H 1S -0.00629 0.01344 0.00000 -0.00000 0.01242 153 2S -0.00203 0.01243 0.00000 -0.00000 0.01698 154 19 H 1S 0.00044 -0.00478 -0.00682 0.00258 -0.00522 155 2S 0.00082 -0.00420 -0.00687 0.00347 -0.00744 36 37 38 39 40 36 2S 0.32802 37 2PX 0.00593 0.40634 38 2PY -0.00741 -0.00861 0.42475 39 2PZ -0.00000 -0.00000 0.00000 0.33893 40 3S 0.25878 -0.07638 0.06652 0.00000 0.28346 41 3PX -0.00618 0.15677 -0.00124 -0.00000 -0.04719 42 3PY 0.03474 0.01921 0.09654 0.00000 0.03045 43 3PZ 0.00000 -0.00000 0.00000 0.23305 0.00000 44 4XX -0.00189 -0.01473 0.00200 0.00000 0.00116 45 4YY 0.00099 0.01456 0.00877 -0.00000 0.00012 46 4ZZ -0.01613 -0.00027 -0.00110 -0.00000 -0.01165 47 4XY 0.00158 0.00265 0.01894 0.00000 0.00506 48 4XZ -0.00000 0.00000 0.00000 0.00448 -0.00000 49 4YZ -0.00000 -0.00000 -0.00000 -0.01008 -0.00000 50 6 C 1S -0.02952 0.07280 -0.00122 -0.00000 0.00098 51 2S 0.05269 -0.14917 0.00418 0.00000 0.01133 52 2PX 0.14905 -0.31576 0.01322 0.00000 0.20470 53 2PY -0.01086 0.03464 0.00659 0.00000 -0.04540 54 2PZ -0.00000 0.00000 0.00000 0.08927 -0.00000 55 3S 0.01443 -0.15139 -0.03013 0.00000 -0.00699 56 3PX 0.02599 -0.02025 -0.02378 0.00000 0.00149 57 3PY -0.02674 -0.00662 0.04233 0.00000 -0.01109 58 3PZ -0.00000 0.00000 0.00000 0.03800 -0.00000 59 4XX 0.01273 -0.00633 0.00209 0.00000 0.01647 60 4YY -0.00684 0.01037 -0.00241 -0.00000 -0.01076 61 4ZZ -0.00389 0.00576 -0.00006 -0.00000 -0.00198 62 4XY -0.00171 0.00272 0.01137 0.00000 -0.00015 63 4XZ -0.00000 0.00000 0.00000 0.01263 -0.00000 64 4YZ -0.00000 0.00000 -0.00000 -0.00158 -0.00000 65 7 C 1S 0.00956 -0.01306 0.01047 0.00000 0.01890 66 2S -0.02113 0.02506 -0.02183 -0.00000 -0.03166 67 2PX -0.02934 0.03489 -0.03028 -0.00000 -0.12806 68 2PY 0.01504 -0.04444 0.00335 0.00000 0.05920 69 2PZ 0.00000 -0.00000 0.00000 -0.01663 0.00000 70 3S -0.01356 0.10292 -0.10207 -0.00000 -0.07335 71 3PX -0.00600 -0.02498 0.02145 0.00000 -0.02049 72 3PY -0.00603 -0.05394 0.01233 0.00000 0.02866 73 3PZ 0.00000 0.00000 -0.00000 -0.02242 0.00000 74 4XX 0.00386 -0.00729 0.00210 0.00000 0.00778 75 4YY -0.00248 0.00448 -0.00145 -0.00000 -0.00766 76 4ZZ 0.00057 -0.00110 0.00038 -0.00000 0.00132 77 4XY -0.00324 0.00718 -0.00168 -0.00000 -0.00343 78 4XZ -0.00000 0.00000 0.00000 0.00267 -0.00000 79 4YZ 0.00000 -0.00000 -0.00000 -0.00202 0.00000 80 8 C 1S -0.00479 0.00843 -0.00433 -0.00000 -0.01963 81 2S 0.01180 -0.01876 0.00644 0.00000 0.03881 82 2PX 0.02144 -0.03659 0.01672 0.00000 0.10290 83 2PY -0.00275 0.00788 0.00132 -0.00000 -0.02161 84 2PZ -0.00000 0.00000 -0.00000 -0.01095 -0.00000 85 3S 0.01304 -0.07323 0.05807 0.00000 0.05426 86 3PX 0.01353 -0.04199 0.03368 0.00000 0.05316 87 3PY 0.00935 0.00594 -0.00821 -0.00000 0.00276 88 3PZ -0.00000 0.00000 -0.00000 -0.01182 -0.00000 89 4XX -0.00053 0.00027 0.00028 -0.00000 0.00080 90 4YY -0.00094 0.00167 -0.00047 -0.00000 -0.00392 91 4ZZ -0.00003 0.00012 -0.00065 0.00000 -0.00112 92 4XY 0.00064 -0.00217 -0.00030 -0.00000 0.00111 93 4XZ 0.00000 -0.00000 -0.00000 -0.00162 -0.00000 94 4YZ -0.00000 0.00000 -0.00000 -0.00020 -0.00000 95 9 C 1S -0.00011 0.00164 0.00097 -0.00000 0.00636 96 2S -0.00062 -0.00448 -0.00165 0.00000 -0.00948 97 2PX -0.00095 -0.00642 -0.00235 0.00000 0.00632 98 2PY -0.00031 -0.00020 -0.00450 0.00000 -0.01081 99 2PZ 0.00000 0.00000 0.00000 0.01034 -0.00000 100 3S 0.00973 -0.00510 -0.00861 0.00000 0.00293 101 3PX 0.00390 0.00833 -0.00713 -0.00000 0.00890 102 3PY 0.00048 -0.00162 0.00293 0.00000 -0.00259 103 3PZ -0.00000 -0.00000 0.00000 0.01922 -0.00000 104 4XX 0.00114 -0.00156 0.00052 0.00000 0.00446 105 4YY -0.00044 0.00084 -0.00026 -0.00000 -0.00227 106 4ZZ -0.00003 -0.00022 0.00011 0.00000 -0.00013 107 4XY -0.00012 0.00043 0.00014 -0.00000 -0.00088 108 4XZ -0.00000 0.00000 -0.00000 -0.00070 -0.00000 109 4YZ -0.00000 -0.00000 0.00000 0.00027 0.00000 110 10 C 1S -0.00453 0.00930 0.00175 -0.00000 -0.01639 111 2S 0.01043 -0.02131 -0.00263 0.00000 0.03293 112 2PX 0.02148 -0.04073 -0.00422 0.00000 0.08199 113 2PY -0.00228 0.00186 0.00281 -0.00000 0.01167 114 2PZ -0.00000 0.00000 -0.00000 -0.01788 -0.00000 115 3S 0.01330 -0.07525 -0.00911 0.00000 0.04202 116 3PX 0.01113 -0.04172 -0.01085 0.00000 0.03687 117 3PY -0.00573 0.00746 0.00038 -0.00000 -0.00672 118 3PZ -0.00000 0.00000 -0.00000 -0.02043 -0.00000 119 4XX -0.00056 0.00139 0.00007 -0.00000 0.00010 120 4YY -0.00069 0.00078 0.00005 0.00000 -0.00296 121 4ZZ -0.00013 0.00006 0.00030 0.00000 -0.00084 122 4XY -0.00102 0.00219 0.00033 -0.00000 -0.00168 123 4XZ 0.00000 -0.00000 -0.00000 -0.00182 -0.00000 124 4YZ 0.00000 -0.00000 0.00000 0.00062 -0.00000 125 11 C 1S 0.00848 -0.01477 -0.00519 0.00000 0.01424 126 2S -0.01722 0.02983 0.01028 -0.00000 -0.02045 127 2PX -0.03286 0.04982 0.01197 -0.00000 -0.10030 128 2PY -0.01749 0.03097 0.00794 -0.00000 0.00048 129 2PZ 0.00000 -0.00000 -0.00000 -0.02159 0.00000 130 3S -0.03792 0.09584 0.05608 -0.00000 -0.04810 131 3PX -0.01482 -0.01277 0.01391 0.00000 -0.01864 132 3PY -0.01068 0.05045 0.01331 -0.00000 -0.01670 133 3PZ 0.00000 0.00000 -0.00000 -0.01841 0.00000 134 4XX 0.00369 -0.01007 -0.00060 0.00000 0.00717 135 4YY -0.00288 0.00725 -0.00035 -0.00000 -0.00835 136 4ZZ 0.00069 -0.00105 -0.00024 -0.00000 0.00118 137 4XY 0.00046 -0.00339 -0.00027 0.00000 -0.00021 138 4XZ -0.00000 0.00000 0.00000 0.00359 -0.00000 139 4YZ -0.00000 0.00000 0.00000 0.00126 -0.00000 140 12 H 1S -0.01056 0.02377 0.00539 -0.00000 -0.04275 141 2S -0.00863 0.04586 -0.00235 -0.00000 -0.04851 142 13 H 1S -0.00582 0.01237 0.00029 -0.00000 -0.02723 143 2S -0.01131 0.02493 0.00168 -0.00000 -0.03594 144 14 H 1S 0.00371 -0.00260 0.00140 0.00000 0.00552 145 2S 0.00758 -0.00324 0.00148 0.00000 0.02209 146 15 H 1S -0.00495 0.01250 -0.00067 -0.00000 -0.02800 147 2S -0.01205 0.02293 -0.00134 -0.00000 -0.04015 148 16 H 1S -0.01668 0.01993 -0.01768 -0.00000 -0.03820 149 2S -0.01129 0.04346 -0.00868 -0.00000 -0.03571 150 17 H 1S 0.11126 0.12574 0.23660 -0.00000 0.10571 151 2S 0.02025 0.11098 0.22128 -0.00000 0.03092 152 18 H 1S -0.03055 -0.01163 0.04232 0.00000 -0.02524 153 2S -0.03881 -0.00278 0.09634 0.00000 -0.02644 154 19 H 1S 0.01205 0.01157 -0.01062 0.04851 0.01810 155 2S 0.01632 0.02534 -0.01384 0.07639 0.01639 41 42 43 44 45 41 3PX 0.07591 42 3PY -0.00191 0.04524 43 3PZ -0.00000 0.00000 0.16125 44 4XX -0.00372 -0.00105 0.00000 0.00122 45 4YY 0.00438 0.00349 -0.00000 -0.00068 0.00134 46 4ZZ -0.00000 -0.00182 -0.00000 0.00018 0.00003 47 4XY 0.00111 0.00295 0.00000 -0.00025 0.00064 48 4XZ 0.00000 0.00000 0.00347 -0.00000 0.00000 49 4YZ -0.00000 -0.00000 -0.00701 0.00000 0.00000 50 6 C 1S 0.01199 -0.00074 -0.00000 -0.00715 0.00265 51 2S -0.03094 -0.00114 0.00000 0.01222 -0.00642 52 2PX -0.13714 0.01086 0.00000 0.00884 -0.01078 53 2PY -0.01489 0.06999 0.00000 -0.00168 0.00252 54 2PZ 0.00000 0.00000 0.05013 -0.00000 0.00000 55 3S -0.02232 -0.02135 0.00000 0.01258 -0.00969 56 3PX 0.00444 -0.00736 -0.00000 0.00198 -0.00205 57 3PY 0.00026 0.00347 0.00000 0.00073 0.00084 58 3PZ -0.00000 0.00000 0.01944 -0.00000 0.00000 59 4XX -0.00377 0.00060 0.00000 0.00003 -0.00007 60 4YY 0.00398 0.00029 -0.00000 -0.00030 0.00033 61 4ZZ 0.00136 -0.00011 -0.00000 -0.00048 0.00024 62 4XY 0.00170 0.00117 0.00000 0.00001 0.00030 63 4XZ 0.00000 0.00000 0.00913 0.00000 -0.00000 64 4YZ 0.00000 -0.00000 -0.00085 -0.00000 0.00000 65 7 C 1S -0.00039 -0.00054 0.00000 -0.00008 -0.00032 66 2S -0.00229 0.00098 0.00000 0.00047 0.00076 67 2PX 0.00725 0.03901 -0.00000 0.00094 0.00109 68 2PY -0.02474 -0.03879 -0.00000 -0.00166 -0.00128 69 2PZ -0.00000 -0.00000 -0.01610 -0.00000 0.00000 70 3S 0.02411 0.00604 -0.00000 -0.00343 0.00221 71 3PX -0.01966 0.02558 0.00000 0.00102 -0.00005 72 3PY -0.02019 -0.02109 -0.00000 0.00133 -0.00201 73 3PZ 0.00000 -0.00000 -0.01819 -0.00000 0.00000 74 4XX -0.00357 -0.00023 0.00000 0.00010 -0.00021 75 4YY 0.00262 0.00025 -0.00000 0.00009 0.00012 76 4ZZ 0.00014 -0.00024 -0.00000 -0.00006 -0.00005 77 4XY 0.00182 -0.00152 0.00000 -0.00037 0.00025 78 4XZ 0.00000 0.00000 0.00168 -0.00000 0.00000 79 4YZ -0.00000 -0.00000 -0.00096 0.00000 -0.00000 80 8 C 1S 0.00384 0.00492 -0.00000 -0.00003 0.00027 81 2S -0.01003 -0.00684 0.00000 0.00006 -0.00076 82 2PX -0.01505 -0.03670 0.00000 -0.00011 -0.00104 83 2PY 0.02131 -0.00929 -0.00000 -0.00016 0.00020 84 2PZ 0.00000 0.00000 -0.00704 0.00000 0.00000 85 3S -0.02781 0.00450 0.00000 0.00215 -0.00155 86 3PX -0.01934 -0.00564 0.00000 0.00088 -0.00080 87 3PY 0.00456 -0.00204 -0.00000 -0.00055 0.00012 88 3PZ 0.00000 -0.00000 -0.00685 -0.00000 0.00000 89 4XX -0.00022 -0.00044 -0.00000 -0.00002 0.00003 90 4YY 0.00112 0.00067 -0.00000 0.00001 0.00005 91 4ZZ 0.00017 0.00027 0.00000 0.00000 0.00000 92 4XY -0.00166 -0.00021 -0.00000 0.00000 -0.00007 93 4XZ -0.00000 -0.00000 -0.00129 -0.00000 0.00000 94 4YZ 0.00000 0.00000 -0.00001 -0.00000 0.00000 95 9 C 1S 0.00092 -0.00129 -0.00000 0.00002 0.00015 96 2S -0.00418 0.00223 0.00000 0.00015 -0.00026 97 2PX -0.01542 0.00066 0.00000 0.00049 -0.00024 98 2PY -0.01281 0.02659 0.00000 -0.00011 0.00002 99 2PZ 0.00000 0.00000 0.00573 0.00000 -0.00000 100 3S -0.00805 0.00216 0.00000 -0.00031 -0.00033 101 3PX -0.00277 -0.00087 0.00000 -0.00039 0.00008 102 3PY -0.00724 0.01112 0.00000 0.00002 0.00005 103 3PZ 0.00000 0.00000 0.01329 0.00000 -0.00000 104 4XX -0.00131 -0.00017 0.00000 -0.00004 -0.00003 105 4YY 0.00092 0.00004 0.00000 0.00002 0.00001 106 4ZZ 0.00013 -0.00001 0.00000 0.00002 -0.00000 107 4XY 0.00051 0.00028 -0.00000 0.00002 -0.00000 108 4XZ 0.00000 -0.00000 -0.00067 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 110 10 C 1S 0.01021 -0.00168 -0.00000 0.00013 0.00018 111 2S -0.02093 0.00265 0.00000 -0.00024 -0.00058 112 2PX -0.05724 0.02090 0.00000 -0.00073 -0.00088 113 2PY -0.00083 -0.01977 -0.00000 0.00014 0.00012 114 2PZ 0.00000 -0.00000 -0.02150 0.00000 -0.00000 115 3S -0.04264 -0.00292 0.00000 0.00079 -0.00183 116 3PX -0.03191 0.00293 0.00000 0.00011 -0.00105 117 3PY 0.00357 -0.00445 -0.00000 0.00013 0.00004 118 3PZ 0.00000 -0.00000 -0.01980 0.00000 -0.00000 119 4XX 0.00029 0.00013 -0.00000 -0.00004 0.00005 120 4YY 0.00118 -0.00004 -0.00000 0.00004 0.00001 121 4ZZ 0.00055 -0.00010 0.00000 0.00003 -0.00000 122 4XY 0.00175 -0.00074 -0.00000 0.00001 0.00008 123 4XZ -0.00000 -0.00000 -0.00178 -0.00000 0.00000 124 4YZ -0.00000 0.00000 0.00042 0.00000 -0.00000 125 11 C 1S -0.00837 0.00124 0.00000 -0.00049 -0.00013 126 2S 0.01248 -0.00059 -0.00000 0.00116 0.00046 127 2PX 0.07041 -0.03346 -0.00000 0.00270 0.00063 128 2PY 0.02848 -0.04216 -0.00000 0.00129 0.00105 129 2PZ -0.00000 -0.00000 -0.02909 -0.00000 0.00000 130 3S 0.05284 -0.00585 -0.00000 -0.00021 0.00318 131 3PX 0.00894 -0.01897 -0.00000 0.00085 0.00027 132 3PY 0.02968 -0.01539 -0.00000 -0.00110 0.00264 133 3PZ -0.00000 -0.00000 -0.02215 -0.00000 0.00000 134 4XX -0.00475 -0.00063 0.00000 0.00024 -0.00035 135 4YY 0.00436 0.00092 -0.00000 -0.00001 0.00019 136 4ZZ -0.00064 0.00015 -0.00000 -0.00011 -0.00001 137 4XY 0.00066 -0.00204 0.00000 0.00035 -0.00019 138 4XZ 0.00000 0.00000 0.00257 -0.00000 0.00000 139 4YZ -0.00000 0.00000 0.00048 -0.00000 0.00000 140 12 H 1S 0.01135 0.01906 -0.00000 -0.00039 0.00075 141 2S 0.01935 0.01955 -0.00000 -0.00178 0.00214 142 13 H 1S 0.01681 0.00122 -0.00000 0.00008 0.00031 143 2S 0.02314 -0.00078 -0.00000 -0.00001 0.00073 144 14 H 1S 0.00193 0.00135 -0.00000 -0.00034 -0.00006 145 2S -0.00137 -0.00066 0.00000 -0.00054 -0.00003 146 15 H 1S 0.01495 0.00246 -0.00000 -0.00005 0.00031 147 2S 0.01856 0.00452 -0.00000 -0.00011 0.00072 148 16 H 1S -0.00268 -0.00603 0.00000 -0.00094 0.00081 149 2S 0.01215 -0.00688 -0.00000 -0.00178 0.00183 150 17 H 1S 0.04534 0.07010 -0.00000 -0.00482 0.01132 151 2S 0.04297 0.04929 -0.00000 -0.00487 0.01092 152 18 H 1S -0.02055 0.01127 0.00000 -0.00539 0.00967 153 2S -0.01600 0.02476 0.00000 -0.00523 0.00939 154 19 H 1S -0.00990 0.00258 0.03954 -0.00173 0.00035 155 2S -0.00327 0.00442 0.05847 -0.00254 0.00109 46 47 48 49 50 46 4ZZ 0.00092 47 4XY -0.00013 0.00143 48 4XZ -0.00000 0.00000 0.00062 49 4YZ 0.00000 -0.00000 -0.00035 0.00039 50 6 C 1S 0.00165 0.00106 0.00000 0.00000 2.05198 51 2S -0.00381 -0.00193 -0.00000 -0.00000 -0.06426 52 2PX -0.00638 -0.00239 -0.00000 -0.00000 0.00242 53 2PY 0.00106 -0.01195 -0.00000 0.00000 -0.00019 54 2PZ 0.00000 -0.00000 -0.01175 0.00222 -0.00000 55 3S -0.00147 -0.00438 -0.00000 -0.00000 -0.16652 56 3PX -0.00143 -0.00147 -0.00000 -0.00000 -0.00207 57 3PY 0.00099 0.00034 -0.00000 0.00000 0.00140 58 3PZ 0.00000 -0.00000 -0.00760 0.00192 0.00000 59 4XX -0.00055 0.00026 0.00000 -0.00000 -0.01729 60 4YY 0.00031 -0.00017 0.00000 0.00000 -0.01652 61 4ZZ 0.00025 0.00006 -0.00000 0.00000 -0.01135 62 4XY 0.00001 0.00091 0.00000 -0.00000 0.00012 63 4XZ -0.00000 0.00000 0.00050 -0.00049 0.00000 64 4YZ 0.00000 -0.00000 -0.00009 0.00015 -0.00000 65 7 C 1S -0.00032 0.00222 0.00000 -0.00000 0.01683 66 2S 0.00064 -0.00462 -0.00000 0.00000 -0.03346 67 2PX 0.00080 -0.00633 -0.00000 0.00000 -0.03183 68 2PY -0.00071 0.00751 -0.00000 -0.00000 0.07101 69 2PZ 0.00000 -0.00000 -0.00870 0.00485 0.00000 70 3S 0.00083 -0.00812 0.00000 0.00000 0.00047 71 3PX 0.00015 -0.00211 -0.00000 0.00000 -0.00605 72 3PY 0.00021 0.00271 -0.00000 0.00000 0.00867 73 3PZ 0.00000 -0.00000 -0.00637 0.00381 0.00000 74 4XX -0.00016 0.00020 -0.00000 -0.00000 0.00136 75 4YY 0.00005 -0.00008 0.00000 -0.00000 -0.00521 76 4ZZ 0.00000 0.00017 0.00000 -0.00000 0.00195 77 4XY 0.00013 0.00032 0.00000 -0.00000 0.00424 78 4XZ 0.00000 -0.00000 -0.00021 -0.00002 -0.00000 79 4YZ -0.00000 0.00000 0.00042 -0.00010 -0.00000 80 8 C 1S 0.00017 -0.00074 -0.00000 0.00000 -0.00328 81 2S -0.00046 0.00150 0.00000 -0.00000 0.00840 82 2PX -0.00071 0.00277 0.00000 -0.00000 0.01345 83 2PY 0.00013 -0.00077 0.00000 0.00000 -0.00733 84 2PZ -0.00000 -0.00000 0.00135 0.00083 -0.00000 85 3S -0.00067 0.00268 -0.00000 -0.00000 -0.00301 86 3PX -0.00060 0.00165 -0.00000 -0.00000 0.00549 87 3PY -0.00033 -0.00026 0.00000 0.00000 0.00590 88 3PZ -0.00000 0.00000 0.00143 0.00053 -0.00000 89 4XX 0.00003 0.00001 -0.00000 0.00000 -0.00006 90 4YY 0.00002 -0.00016 -0.00000 0.00000 -0.00065 91 4ZZ 0.00001 -0.00005 0.00000 -0.00000 0.00005 92 4XY -0.00004 0.00021 -0.00000 0.00000 0.00189 93 4XZ 0.00000 -0.00000 -0.00050 0.00027 0.00000 94 4YZ 0.00000 -0.00000 -0.00013 0.00006 -0.00000 95 9 C 1S 0.00005 0.00005 0.00000 0.00000 -0.00340 96 2S -0.00014 -0.00013 -0.00000 -0.00000 0.00581 97 2PX -0.00038 -0.00020 0.00000 -0.00000 0.00806 98 2PY 0.00031 0.00052 0.00000 -0.00000 -0.00091 99 2PZ -0.00000 0.00000 0.00688 -0.00305 -0.00000 100 3S -0.00048 -0.00035 0.00000 -0.00000 0.02423 101 3PX -0.00019 -0.00027 0.00000 -0.00000 0.01155 102 3PY 0.00004 0.00030 0.00000 -0.00000 -0.00166 103 3PZ -0.00000 0.00000 0.00567 -0.00274 -0.00000 104 4XX -0.00001 0.00006 0.00000 -0.00000 0.00026 105 4YY 0.00000 -0.00004 -0.00000 0.00000 -0.00033 106 4ZZ 0.00000 0.00000 0.00000 -0.00000 -0.00042 107 4XY 0.00000 0.00012 -0.00000 -0.00000 -0.00010 108 4XZ 0.00000 -0.00000 -0.00001 0.00003 -0.00000 109 4YZ 0.00000 -0.00000 0.00001 0.00007 -0.00000 110 10 C 1S 0.00007 0.00062 0.00000 -0.00000 -0.00336 111 2S -0.00030 -0.00128 -0.00000 0.00000 0.00853 112 2PX -0.00023 -0.00211 0.00000 0.00000 0.01508 113 2PY -0.00039 -0.00032 0.00000 -0.00000 0.00400 114 2PZ -0.00000 0.00000 0.00112 -0.00139 -0.00000 115 3S -0.00049 -0.00085 -0.00000 -0.00000 -0.00229 116 3PX -0.00024 -0.00067 -0.00000 -0.00000 0.00484 117 3PY 0.00010 -0.00007 0.00000 -0.00000 -0.00764 118 3PZ -0.00000 0.00000 0.00109 -0.00090 -0.00000 119 4XX 0.00004 0.00012 -0.00000 0.00000 -0.00084 120 4YY 0.00000 0.00002 0.00000 -0.00000 0.00010 121 4ZZ 0.00000 0.00003 0.00000 -0.00000 0.00004 122 4XY 0.00002 0.00026 -0.00000 0.00000 -0.00185 123 4XZ 0.00000 -0.00000 -0.00046 0.00018 0.00000 124 4YZ -0.00000 0.00000 0.00025 -0.00010 0.00000 125 11 C 1S -0.00023 -0.00185 0.00000 0.00000 0.01692 126 2S 0.00041 0.00372 -0.00000 -0.00000 -0.03361 127 2PX 0.00019 0.00622 -0.00000 -0.00000 -0.04829 128 2PY -0.00007 0.00618 -0.00000 -0.00000 -0.06138 129 2PZ 0.00000 -0.00000 -0.00869 0.00249 0.00000 130 3S 0.00099 0.00683 0.00000 -0.00000 0.00036 131 3PX 0.00012 0.00409 -0.00000 -0.00000 -0.00686 132 3PY -0.00006 0.00313 -0.00000 0.00000 -0.00575 133 3PZ 0.00000 -0.00000 -0.00602 0.00179 0.00000 134 4XX -0.00015 -0.00006 -0.00000 -0.00000 -0.00062 135 4YY 0.00009 -0.00015 -0.00000 0.00000 -0.00323 136 4ZZ -0.00000 -0.00014 0.00000 0.00000 0.00198 137 4XY -0.00007 0.00026 -0.00000 -0.00000 -0.00546 138 4XZ 0.00000 -0.00000 -0.00028 0.00007 -0.00000 139 4YZ 0.00000 -0.00000 -0.00036 0.00010 0.00000 140 12 H 1S 0.00047 -0.00094 0.00000 0.00000 0.01173 141 2S 0.00036 -0.00226 0.00000 0.00000 0.01674 142 13 H 1S 0.00021 0.00110 0.00000 -0.00000 -0.00818 143 2S 0.00035 0.00195 0.00000 -0.00000 -0.01277 144 14 H 1S 0.00012 0.00018 0.00000 0.00000 -0.00068 145 2S 0.00004 0.00024 0.00000 -0.00000 0.00147 146 15 H 1S 0.00016 -0.00109 -0.00000 0.00000 -0.00807 147 2S 0.00043 -0.00185 -0.00000 0.00000 -0.01258 148 16 H 1S 0.00035 0.00051 0.00000 0.00000 0.01200 149 2S 0.00007 0.00272 0.00000 -0.00000 0.01614 150 17 H 1S -0.00613 0.01356 0.00000 -0.00000 0.01250 151 2S -0.00201 0.01381 0.00000 -0.00000 0.01694 152 18 H 1S 0.00028 0.00344 0.00000 -0.00000 0.00654 153 2S 0.00091 0.00679 0.00000 -0.00000 0.00609 154 19 H 1S -0.00006 0.00084 0.00023 -0.00082 0.00198 155 2S -0.00027 0.00099 0.00147 -0.00204 0.00376 51 52 53 54 55 51 2S 0.33592 52 2PX -0.00483 0.41936 53 2PY 0.00107 0.00073 0.43156 54 2PZ 0.00000 -0.00000 0.00000 0.33172 55 3S 0.25678 0.01773 -0.01450 -0.00000 0.25401 56 3PX 0.01425 0.04052 -0.01735 -0.00000 0.01954 57 3PY -0.00146 -0.00411 0.03311 0.00000 0.00170 58 3PZ -0.00000 -0.00000 0.00000 0.20158 -0.00000 59 4XX -0.00280 0.01236 -0.00483 -0.00000 -0.00068 60 4YY -0.00391 -0.01073 0.00478 0.00000 -0.00470 61 4ZZ -0.01556 0.00038 -0.00003 0.00000 -0.01040 62 4XY -0.00002 -0.00451 -0.01517 -0.00000 -0.00141 63 4XZ -0.00000 -0.00000 -0.00000 -0.00520 -0.00000 64 4YZ -0.00000 0.00000 0.00000 0.00133 -0.00000 65 7 C 1S -0.03396 0.03213 -0.07380 -0.00000 0.00826 66 2S 0.05913 -0.05982 0.14919 0.00000 0.01677 67 2PX 0.06891 -0.04049 0.13099 0.00000 0.01311 68 2PY -0.14548 0.12563 -0.26695 0.00000 -0.12403 69 2PZ -0.00000 0.00000 0.00000 0.20573 -0.00000 70 3S 0.02379 -0.10705 0.18596 0.00000 -0.01659 71 3PX 0.01193 0.03607 0.08557 0.00000 -0.00962 72 3PY -0.03238 0.06157 -0.10226 0.00000 -0.01677 73 3PZ -0.00000 0.00000 0.00000 0.14250 0.00000 74 4XX -0.00409 0.01109 -0.00455 -0.00000 -0.00300 75 4YY 0.00899 -0.01002 -0.00010 -0.00000 0.00530 76 4ZZ -0.00436 0.00344 -0.00611 -0.00000 -0.00163 77 4XY -0.00826 -0.00456 -0.01147 0.00000 -0.01023 78 4XZ 0.00000 -0.00000 0.00000 0.00577 0.00000 79 4YZ 0.00000 0.00000 -0.00000 -0.01112 0.00000 80 8 C 1S 0.00850 -0.01055 0.01118 0.00000 -0.00629 81 2S -0.01908 0.02540 -0.02753 -0.00000 -0.00672 82 2PX -0.03477 0.03598 -0.03489 -0.00000 -0.01069 83 2PY 0.01600 -0.01334 0.02158 -0.00000 0.06514 84 2PZ 0.00000 -0.00000 0.00000 -0.01679 0.00000 85 3S -0.00781 0.08131 -0.01149 -0.00000 0.00961 86 3PX -0.01593 0.05078 -0.00835 -0.00000 -0.01095 87 3PY -0.00410 0.00148 -0.00041 -0.00000 0.01007 88 3PZ 0.00000 -0.00000 -0.00000 -0.02724 0.00000 89 4XX 0.00016 -0.00134 0.00132 0.00000 0.00020 90 4YY 0.00180 -0.00169 0.00346 0.00000 0.00089 91 4ZZ 0.00020 0.00017 0.00016 -0.00000 0.00019 92 4XY -0.00393 0.00492 -0.00889 0.00000 -0.00582 93 4XZ -0.00000 0.00000 0.00000 0.01071 -0.00000 94 4YZ 0.00000 -0.00000 0.00000 0.00213 0.00000 95 9 C 1S 0.00561 -0.00849 0.00097 0.00000 0.02724 96 2S -0.01147 0.01928 -0.00212 -0.00000 -0.04001 97 2PX -0.01564 0.02588 -0.00682 -0.00000 -0.06402 98 2PY 0.00223 -0.00700 -0.03199 -0.00000 0.00078 99 2PZ 0.00000 -0.00000 -0.00000 -0.12964 0.00000 100 3S -0.03490 0.04093 -0.00542 -0.00000 -0.06158 101 3PX -0.01602 0.00396 -0.00201 -0.00000 -0.02630 102 3PY 0.00247 -0.00136 -0.01446 -0.00000 -0.00067 103 3PZ 0.00000 -0.00000 -0.00000 -0.10587 0.00000 104 4XX -0.00093 0.00050 -0.00055 -0.00000 0.00049 105 4YY 0.00088 -0.00058 0.00059 0.00000 0.00131 106 4ZZ 0.00054 -0.00007 0.00003 -0.00000 0.00152 107 4XY 0.00026 -0.00045 -0.00256 0.00000 0.00021 108 4XZ 0.00000 -0.00000 0.00000 0.00079 -0.00000 109 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 110 10 C 1S 0.00854 -0.01250 -0.00822 0.00000 -0.00332 111 2S -0.01914 0.03090 0.02095 -0.00000 -0.01126 112 2PX -0.03731 0.04474 0.02902 -0.00000 -0.04117 113 2PY -0.00795 0.00734 0.01143 -0.00000 -0.05398 114 2PZ 0.00000 -0.00000 -0.00000 -0.01534 0.00000 115 3S -0.00919 0.07801 -0.00947 -0.00000 0.00076 116 3PX -0.01589 0.04528 -0.00520 -0.00000 -0.01931 117 3PY 0.00803 -0.01310 0.00193 -0.00000 -0.00698 118 3PZ 0.00000 -0.00000 -0.00000 -0.02429 0.00000 119 4XX 0.00180 -0.00440 -0.00414 0.00000 0.00232 120 4YY 0.00020 0.00037 0.00019 -0.00000 -0.00101 121 4ZZ 0.00023 0.00026 -0.00010 -0.00000 0.00041 122 4XY 0.00399 -0.00629 -0.00723 0.00000 0.00499 123 4XZ -0.00000 0.00000 0.00000 0.00992 -0.00000 124 4YZ -0.00000 0.00000 0.00000 -0.00452 -0.00000 125 11 C 1S -0.03380 0.04686 0.06461 -0.00000 0.00320 126 2S 0.05883 -0.09000 -0.13068 0.00000 0.02406 127 2PX 0.10121 -0.10720 -0.16950 0.00000 0.06689 128 2PY 0.12506 -0.15998 -0.19780 0.00000 0.10976 129 2PZ -0.00000 0.00000 0.00000 0.20267 -0.00000 130 3S 0.02636 -0.14094 -0.16252 0.00000 -0.00019 131 3PX 0.01792 -0.00750 -0.11152 0.00000 0.00309 132 3PY 0.02779 -0.08543 -0.06939 0.00000 0.01752 133 3PZ -0.00000 0.00000 0.00000 0.13659 0.00000 134 4XX -0.00012 0.01123 -0.00282 -0.00000 0.00141 135 4YY 0.00502 -0.00943 0.00709 0.00000 0.00182 136 4ZZ -0.00441 0.00461 0.00538 -0.00000 -0.00229 137 4XY 0.01076 -0.00406 -0.01092 0.00000 0.01122 138 4XZ 0.00000 -0.00000 0.00000 0.00786 0.00000 139 4YZ -0.00000 0.00000 0.00000 0.00956 -0.00000 140 12 H 1S -0.02654 0.01264 0.04868 -0.00000 -0.04617 141 2S -0.03273 -0.00337 0.10208 0.00000 -0.05084 142 13 H 1S 0.01808 -0.02346 -0.02670 0.00000 0.04105 143 2S 0.02622 -0.04535 -0.04718 0.00000 0.03851 144 14 H 1S 0.00068 -0.00456 0.00058 0.00000 0.01974 145 2S -0.00303 -0.00624 0.00070 0.00000 0.02210 146 15 H 1S 0.01785 -0.01705 0.03143 0.00000 0.04127 147 2S 0.02598 -0.03298 0.05593 0.00000 0.03887 148 16 H 1S -0.02643 0.00069 -0.04942 -0.00000 -0.05853 149 2S -0.03146 -0.02441 -0.10247 0.00000 -0.05869 150 17 H 1S -0.02765 -0.04598 -0.01500 0.00000 -0.06800 151 2S -0.03491 -0.08684 -0.05080 0.00000 -0.06968 152 18 H 1S -0.01191 -0.02354 0.00802 0.00000 -0.05229 153 2S -0.01143 -0.03474 0.00806 0.00000 -0.05547 154 19 H 1S -0.00404 -0.00850 0.00183 -0.00203 -0.01784 155 2S -0.00780 -0.01857 0.00312 -0.01141 -0.02186 56 57 58 59 60 56 3PX 0.02759 57 3PY -0.00243 0.02554 58 3PZ -0.00000 0.00000 0.12399 59 4XX -0.00104 -0.00052 -0.00000 0.00139 60 4YY 0.00011 0.00002 0.00000 -0.00070 0.00120 61 4ZZ -0.00034 0.00018 0.00000 0.00017 0.00027 62 4XY -0.00045 -0.00033 -0.00000 0.00003 -0.00004 63 4XZ 0.00000 -0.00000 -0.00371 -0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00078 0.00000 0.00000 65 7 C 1S 0.00116 -0.00200 -0.00000 0.00165 -0.00537 66 2S -0.02249 0.01492 0.00000 -0.00421 0.00893 67 2PX 0.03031 -0.00991 -0.00000 -0.01217 0.00847 68 2PY 0.01873 -0.01891 0.00000 0.00423 0.00111 69 2PZ -0.00000 0.00000 0.12363 0.00000 0.00000 70 3S -0.01421 -0.01095 0.00000 -0.00720 0.01150 71 3PX 0.00592 0.00294 0.00000 -0.00291 0.00234 72 3PY 0.00372 0.00345 0.00000 0.00261 -0.00093 73 3PZ 0.00000 0.00000 0.08706 0.00000 0.00000 74 4XX 0.00007 -0.00064 0.00000 0.00057 -0.00034 75 4YY 0.00079 -0.00040 -0.00000 -0.00063 0.00040 76 4ZZ 0.00118 -0.00054 -0.00000 0.00021 -0.00040 77 4XY -0.00006 -0.00271 0.00000 -0.00025 0.00054 78 4XZ 0.00000 0.00000 0.00391 -0.00000 -0.00000 79 4YZ 0.00000 -0.00000 -0.00682 0.00000 -0.00000 80 8 C 1S 0.01020 -0.00205 -0.00000 -0.00149 0.00076 81 2S -0.01098 -0.00383 0.00000 0.00337 -0.00151 82 2PX -0.02957 0.02798 0.00000 0.00831 -0.00216 83 2PY 0.01187 0.05294 -0.00000 -0.00142 -0.00023 84 2PZ 0.00000 -0.00000 -0.02155 -0.00000 0.00000 85 3S -0.00479 0.00588 0.00000 0.00372 -0.00351 86 3PX -0.00771 0.01597 0.00000 0.00388 -0.00189 87 3PY 0.00224 0.01089 -0.00000 0.00035 -0.00014 88 3PZ 0.00000 -0.00000 -0.02379 -0.00000 0.00000 89 4XX -0.00131 -0.00005 0.00000 0.00007 0.00020 90 4YY 0.00159 0.00186 0.00000 -0.00035 0.00005 91 4ZZ 0.00060 -0.00034 -0.00000 -0.00010 0.00001 92 4XY 0.00113 -0.00324 0.00000 0.00005 0.00007 93 4XZ 0.00000 0.00000 0.00684 -0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00177 -0.00000 -0.00000 95 9 C 1S -0.01520 0.00258 0.00000 0.00037 -0.00030 96 2S 0.01901 -0.00383 -0.00000 -0.00122 0.00090 97 2PX 0.00202 -0.00806 -0.00000 -0.00109 0.00062 98 2PY -0.01522 -0.06521 -0.00000 0.00064 -0.00068 99 2PZ -0.00000 -0.00000 -0.09430 0.00000 -0.00000 100 3S 0.01998 -0.00542 -0.00000 -0.00061 0.00193 101 3PX -0.00374 -0.00296 -0.00000 0.00045 0.00023 102 3PY -0.00634 -0.02138 -0.00000 0.00043 -0.00053 103 3PZ -0.00000 -0.00000 -0.07536 0.00000 -0.00000 104 4XX -0.00214 -0.00017 0.00000 0.00055 -0.00024 105 4YY 0.00093 0.00040 -0.00000 -0.00024 0.00005 106 4ZZ -0.00027 0.00008 -0.00000 -0.00003 0.00000 107 4XY 0.00022 -0.00280 -0.00000 -0.00014 0.00007 108 4XZ 0.00000 -0.00000 0.00013 -0.00000 0.00000 109 4YZ -0.00000 0.00000 -0.00016 0.00000 0.00000 110 10 C 1S 0.01364 -0.00192 -0.00000 -0.00186 0.00115 111 2S -0.01547 0.00767 0.00000 0.00411 -0.00227 112 2PX -0.05331 -0.00011 0.00000 0.01076 -0.00439 113 2PY 0.01587 0.05635 -0.00000 -0.00036 0.00067 114 2PZ 0.00000 -0.00000 -0.01674 -0.00000 -0.00000 115 3S -0.01011 0.00312 0.00000 0.00471 -0.00436 116 3PX -0.01466 -0.00608 0.00000 0.00425 -0.00226 117 3PY 0.00412 0.01482 -0.00000 -0.00083 0.00036 118 3PZ 0.00000 -0.00000 -0.01896 -0.00000 -0.00000 119 4XX -0.00198 -0.00074 0.00000 0.00020 0.00000 120 4YY 0.00215 -0.00119 -0.00000 -0.00043 0.00020 121 4ZZ 0.00085 0.00009 -0.00000 -0.00015 0.00006 122 4XY -0.00109 -0.00295 0.00000 -0.00006 -0.00021 123 4XZ 0.00000 0.00000 0.00637 -0.00000 -0.00000 124 4YZ 0.00000 -0.00000 -0.00331 -0.00000 0.00000 125 11 C 1S -0.00158 0.00260 0.00000 -0.00058 -0.00322 126 2S -0.01998 -0.01314 0.00000 0.00025 0.00461 127 2PX 0.05384 -0.01047 -0.00000 -0.01206 0.00719 128 2PY -0.02788 -0.00488 0.00000 0.00313 -0.00771 129 2PZ -0.00000 0.00000 0.12543 0.00000 -0.00000 130 3S -0.00637 0.00466 0.00000 -0.00276 0.00625 131 3PX 0.01675 -0.00283 -0.00000 -0.00247 0.00139 132 3PY -0.00340 0.00567 0.00000 -0.00069 -0.00125 133 3PZ -0.00000 0.00000 0.08562 0.00000 -0.00000 134 4XX -0.00020 -0.00024 0.00000 0.00064 -0.00058 135 4YY 0.00171 0.00070 0.00000 -0.00085 0.00078 136 4ZZ 0.00084 0.00042 -0.00000 0.00004 -0.00023 137 4XY 0.00008 -0.00216 0.00000 0.00003 -0.00043 138 4XZ 0.00000 0.00000 0.00502 -0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00579 -0.00000 0.00000 140 12 H 1S 0.01997 0.00181 -0.00000 -0.00549 0.00877 141 2S 0.02040 0.01029 -0.00000 -0.00609 0.00774 142 13 H 1S 0.00399 -0.02979 -0.00000 -0.00242 0.00019 143 2S 0.00454 -0.03349 -0.00000 -0.00324 0.00066 144 14 H 1S -0.00111 -0.00004 0.00000 0.00170 -0.00074 145 2S -0.01238 0.00198 0.00000 0.00340 -0.00170 146 15 H 1S 0.00918 0.02751 -0.00000 -0.00207 -0.00006 147 2S 0.00971 0.03155 -0.00000 -0.00318 0.00065 148 16 H 1S 0.01028 -0.01339 -0.00000 -0.00447 0.00754 149 2S 0.01192 -0.02130 -0.00000 -0.00372 0.00522 150 17 H 1S -0.01274 0.01023 0.00000 0.00390 -0.00056 151 2S -0.01807 0.01438 0.00000 0.00053 0.00109 152 18 H 1S -0.01848 0.01748 0.00000 -0.00025 0.00033 153 2S -0.02171 0.01644 0.00000 -0.00085 0.00089 154 19 H 1S -0.01440 -0.00866 -0.00315 0.00005 0.00024 155 2S -0.01372 -0.00961 -0.01069 0.00003 0.00053 61 62 63 64 65 61 4ZZ 0.00086 62 4XY 0.00000 0.00131 63 4XZ -0.00000 0.00000 0.00077 64 4YZ 0.00000 -0.00000 -0.00003 0.00071 65 7 C 1S 0.00186 0.00442 -0.00000 -0.00000 2.05298 66 2S -0.00425 -0.00903 0.00000 0.00000 -0.06336 67 2PX -0.00202 0.00446 0.00000 -0.00000 -0.00118 68 2PY 0.00589 0.01067 -0.00000 0.00000 0.00032 69 2PZ 0.00000 -0.00000 -0.00610 0.01227 0.00000 70 3S -0.00251 -0.01041 0.00000 0.00000 -0.17826 71 3PX -0.00030 -0.00014 0.00000 0.00000 -0.00406 72 3PY 0.00130 0.00346 -0.00000 0.00000 0.00191 73 3PZ 0.00000 -0.00000 -0.00440 0.00889 0.00000 74 4XX 0.00015 -0.00009 -0.00000 0.00000 -0.01816 75 4YY -0.00035 0.00045 0.00000 -0.00000 -0.01923 76 4ZZ 0.00028 0.00032 -0.00000 0.00000 -0.01123 77 4XY 0.00032 0.00060 0.00000 -0.00000 -0.00213 78 4XZ -0.00000 0.00000 0.00003 -0.00036 0.00000 79 4YZ -0.00000 0.00000 0.00023 0.00003 -0.00000 80 8 C 1S 0.00006 0.00135 0.00000 -0.00000 0.01709 81 2S 0.00020 -0.00269 -0.00000 0.00000 -0.03485 82 2PX -0.00012 -0.00773 -0.00000 0.00000 -0.07925 83 2PY -0.00009 0.00163 -0.00000 0.00000 0.01075 84 2PZ 0.00000 0.00000 -0.00156 0.01117 0.00000 85 3S 0.00026 -0.00272 -0.00000 0.00000 0.00635 86 3PX 0.00023 -0.00172 -0.00000 0.00000 -0.01092 87 3PY 0.00017 0.00081 -0.00000 0.00000 -0.00423 88 3PZ 0.00000 0.00000 -0.00063 0.00788 0.00000 89 4XX -0.00008 -0.00025 -0.00000 0.00000 -0.00659 90 4YY -0.00002 0.00021 0.00000 -0.00000 0.00308 91 4ZZ 0.00003 0.00013 0.00000 -0.00000 0.00184 92 4XY 0.00017 0.00042 -0.00000 0.00000 0.00116 93 4XZ 0.00000 0.00000 -0.00028 0.00045 0.00000 94 4YZ -0.00000 -0.00000 0.00005 -0.00001 0.00000 95 9 C 1S -0.00043 -0.00006 -0.00000 -0.00000 -0.00315 96 2S 0.00055 0.00022 0.00000 0.00000 0.00864 97 2PX 0.00042 0.00056 0.00000 0.00000 0.01262 98 2PY 0.00003 0.00333 0.00000 -0.00000 0.00727 99 2PZ -0.00000 0.00000 0.00029 -0.00037 -0.00000 100 3S 0.00129 0.00013 0.00000 0.00000 -0.00758 101 3PX 0.00041 0.00011 -0.00000 0.00000 -0.00551 102 3PY -0.00003 0.00265 0.00000 -0.00000 0.00681 103 3PZ -0.00000 0.00000 0.00135 -0.00042 0.00000 104 4XX -0.00003 -0.00012 -0.00000 0.00000 -0.00206 105 4YY 0.00000 0.00007 0.00000 0.00000 0.00127 106 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00015 107 4XY 0.00000 -0.00014 -0.00000 0.00000 -0.00078 108 4XZ 0.00000 -0.00000 -0.00015 0.00010 0.00000 109 4YZ 0.00000 0.00000 0.00011 0.00069 0.00000 110 10 C 1S 0.00005 -0.00078 0.00000 0.00000 -0.00349 111 2S 0.00021 0.00143 -0.00000 -0.00000 0.00603 112 2PX -0.00001 0.00502 -0.00000 -0.00000 0.00436 113 2PY 0.00002 0.00002 -0.00000 -0.00000 0.00723 114 2PZ 0.00000 -0.00000 -0.00451 -0.01072 -0.00000 115 3S 0.00028 0.00201 -0.00000 -0.00000 0.02729 116 3PX 0.00023 0.00101 -0.00000 -0.00000 0.00773 117 3PY -0.00030 0.00071 -0.00000 -0.00000 0.01006 118 3PZ 0.00000 -0.00000 -0.00294 -0.00772 -0.00000 119 4XX -0.00014 0.00040 -0.00000 -0.00000 -0.00011 120 4YY 0.00005 -0.00024 0.00000 0.00000 0.00004 121 4ZZ 0.00003 -0.00010 0.00000 0.00000 -0.00040 122 4XY -0.00013 0.00025 -0.00000 -0.00000 0.00030 123 4XZ 0.00000 -0.00000 -0.00039 -0.00032 0.00000 124 4YZ 0.00000 -0.00000 0.00003 0.00007 -0.00000 125 11 C 1S 0.00191 -0.00557 -0.00000 0.00000 -0.00366 126 2S -0.00431 0.01097 0.00000 -0.00000 0.00923 127 2PX -0.00349 0.00274 0.00000 -0.00000 0.00503 128 2PY -0.00517 0.01024 -0.00000 -0.00000 0.01497 129 2PZ 0.00000 -0.00000 -0.00886 -0.00970 -0.00000 130 3S -0.00245 0.01289 0.00000 -0.00000 0.00174 131 3PX -0.00058 0.00315 0.00000 -0.00000 0.01236 132 3PY -0.00106 0.00371 -0.00000 -0.00000 -0.00030 133 3PZ 0.00000 -0.00000 -0.00597 -0.00700 -0.00000 134 4XX 0.00001 0.00006 -0.00000 -0.00000 0.00137 135 4YY -0.00021 -0.00035 0.00000 0.00000 -0.00215 136 4ZZ 0.00029 -0.00044 -0.00000 0.00000 0.00005 137 4XY -0.00040 0.00032 0.00000 -0.00000 0.00043 138 4XZ -0.00000 0.00000 0.00010 0.00040 -0.00000 139 4YZ 0.00000 -0.00000 -0.00024 0.00005 -0.00000 140 12 H 1S 0.00053 -0.00176 0.00000 0.00000 -0.00798 141 2S 0.00119 -0.00491 0.00000 0.00000 -0.01447 142 13 H 1S -0.00023 -0.00044 0.00000 0.00000 -0.00082 143 2S -0.00053 0.00036 0.00000 -0.00000 0.00134 144 14 H 1S -0.00006 -0.00027 -0.00000 -0.00000 -0.00823 145 2S -0.00014 -0.00060 -0.00000 -0.00000 -0.01368 146 15 H 1S -0.00026 0.00102 0.00000 -0.00000 0.01297 147 2S -0.00054 0.00062 0.00000 -0.00000 0.01716 148 16 H 1S 0.00063 0.00475 0.00000 -0.00000 -0.06008 149 2S 0.00122 0.00764 0.00000 -0.00000 -0.01311 150 17 H 1S 0.00044 0.00761 -0.00000 -0.00000 0.00769 151 2S 0.00116 0.00874 0.00000 -0.00000 0.00553 152 18 H 1S 0.00055 0.00107 0.00000 -0.00000 -0.00005 153 2S 0.00048 0.00262 0.00000 -0.00000 0.00023 154 19 H 1S 0.00008 -0.00029 0.00251 -0.00034 -0.00070 155 2S 0.00018 -0.00033 0.00393 -0.00049 -0.00115 66 67 68 69 70 66 2S 0.32860 67 2PX -0.00510 0.42543 68 2PY -0.00258 -0.00113 0.41797 69 2PZ 0.00000 -0.00000 0.00000 0.33318 70 3S 0.27431 0.06743 -0.04912 -0.00000 0.30609 71 3PX 0.01839 0.12962 -0.00503 -0.00000 0.02746 72 3PY 0.01441 -0.03240 0.15154 0.00000 -0.02614 73 3PZ -0.00000 -0.00000 0.00000 0.23383 -0.00000 74 4XX -0.00101 -0.01063 0.00689 0.00000 -0.00302 75 4YY 0.00020 0.01698 -0.00113 -0.00000 0.00345 76 4ZZ -0.01605 -0.00092 -0.00003 0.00000 -0.01223 77 4XY 0.00354 0.00650 0.01887 -0.00000 0.00482 78 4XZ -0.00000 0.00000 -0.00000 -0.00452 0.00000 79 4YZ -0.00000 -0.00000 -0.00000 -0.00579 -0.00000 80 8 C 1S -0.03492 0.07993 -0.00864 -0.00000 0.01221 81 2S 0.06162 -0.16232 0.01986 0.00000 0.01275 82 2PX 0.16689 -0.31481 0.04102 0.00000 0.07906 83 2PY -0.01734 0.03726 0.01248 0.00000 -0.05723 84 2PZ -0.00000 0.00000 0.00000 0.21542 -0.00000 85 3S 0.02175 -0.15388 -0.00147 0.00000 -0.03915 86 3PX 0.03751 -0.09425 0.02601 0.00000 -0.00288 87 3PY -0.00536 0.00774 0.01744 0.00000 -0.01356 88 3PZ -0.00000 0.00000 0.00000 0.13955 -0.00000 89 4XX 0.01155 -0.00560 0.00312 0.00000 0.01028 90 4YY -0.00735 0.01132 -0.00412 -0.00000 -0.00725 91 4ZZ -0.00427 0.00669 -0.00031 -0.00000 -0.00162 92 4XY -0.00272 0.00536 0.01246 0.00000 -0.00033 93 4XZ -0.00000 0.00000 0.00000 0.01284 -0.00000 94 4YZ -0.00000 0.00000 -0.00000 -0.00091 -0.00000 95 9 C 1S 0.00862 -0.01462 -0.00389 0.00000 -0.00778 96 2S -0.02031 0.03832 0.00886 -0.00000 -0.00565 97 2PX -0.03235 0.04389 0.00529 -0.00000 -0.05601 98 2PY -0.02237 0.02696 0.01168 -0.00000 0.04044 99 2PZ 0.00000 -0.00000 -0.00000 -0.01963 0.00000 100 3S -0.00528 0.03690 0.04502 -0.00000 0.01391 101 3PX -0.00106 0.00112 0.00933 -0.00000 -0.00796 102 3PY -0.01564 0.04193 0.02120 -0.00000 0.00453 103 3PZ -0.00000 0.00000 -0.00000 -0.03010 0.00000 104 4XX 0.00473 -0.01130 0.00006 0.00000 0.00464 105 4YY -0.00257 0.00479 -0.00052 0.00000 -0.00363 106 4ZZ 0.00003 0.00035 0.00011 -0.00000 -0.00012 107 4XY 0.00141 -0.00448 -0.00063 0.00000 0.00279 108 4XZ -0.00000 0.00000 0.00000 0.00401 -0.00000 109 4YZ -0.00000 0.00000 0.00000 0.01049 -0.00000 110 10 C 1S 0.00609 -0.00567 -0.00673 0.00000 0.02508 111 2S -0.01274 0.01223 0.01521 -0.00000 -0.03730 112 2PX -0.01044 -0.01175 0.02896 -0.00000 -0.01707 113 2PY -0.01439 0.02842 0.00515 -0.00000 -0.06519 114 2PZ 0.00000 -0.00000 -0.00000 -0.12658 0.00000 115 3S -0.03849 0.02756 0.05007 -0.00000 -0.07079 116 3PX -0.01037 -0.01693 0.02352 0.00000 -0.01307 117 3PY -0.01260 0.02534 -0.00751 -0.00000 -0.02286 118 3PZ 0.00000 0.00000 -0.00000 -0.10270 0.00000 119 4XX 0.00022 -0.00215 0.00123 0.00000 0.00092 120 4YY -0.00025 0.00205 -0.00151 -0.00000 0.00090 121 4ZZ 0.00047 -0.00013 0.00001 -0.00000 0.00112 122 4XY -0.00099 -0.00076 0.00083 0.00000 -0.00070 123 4XZ -0.00000 0.00000 0.00000 0.00088 -0.00000 124 4YZ 0.00000 0.00000 -0.00000 0.00060 0.00000 125 11 C 1S 0.00933 0.00166 -0.01535 -0.00000 0.00069 126 2S -0.02128 -0.00305 0.03748 0.00000 -0.01923 127 2PX -0.01225 0.00328 0.01638 -0.00000 -0.00621 128 2PY -0.03710 -0.00796 0.04728 0.00000 -0.08215 129 2PZ 0.00000 -0.00000 -0.00000 -0.01250 -0.00000 130 3S -0.02329 0.00306 0.07662 0.00000 -0.02951 131 3PX -0.02128 -0.01636 0.06463 0.00000 -0.03708 132 3PY -0.01193 0.00785 0.01930 -0.00000 -0.02623 133 3PZ 0.00000 0.00000 -0.00000 -0.01918 0.00000 134 4XX -0.00251 -0.00207 0.00617 0.00000 -0.00538 135 4YY 0.00459 0.00340 -0.01187 0.00000 0.00740 136 4ZZ 0.00019 0.00041 0.00002 -0.00000 0.00049 137 4XY -0.00111 -0.00110 0.00141 0.00000 -0.00213 138 4XZ 0.00000 0.00000 0.00000 0.00855 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00668 0.00000 140 12 H 1S 0.01805 0.01225 -0.03288 -0.00000 0.04727 141 2S 0.02896 0.02435 -0.07364 -0.00000 0.05941 142 13 H 1S 0.00141 -0.00280 -0.00402 0.00000 0.01970 143 2S -0.00195 -0.00248 -0.00444 0.00000 0.02181 144 14 H 1S 0.01904 -0.03498 0.00217 0.00000 0.03866 145 2S 0.02906 -0.06880 -0.00131 0.00000 0.03689 146 15 H 1S -0.02778 0.03998 -0.02437 -0.00000 -0.04924 147 2S -0.03133 0.07409 -0.05141 -0.00000 -0.04219 148 16 H 1S 0.11370 0.15992 0.21474 -0.00000 0.10494 149 2S 0.02432 0.14574 0.19225 -0.00000 0.03225 150 17 H 1S -0.01709 -0.02335 0.01020 0.00000 -0.03661 151 2S -0.01308 -0.02246 0.03385 0.00000 -0.03876 152 18 H 1S -0.00014 -0.00104 -0.00563 -0.00000 -0.01085 153 2S -0.00072 0.00039 -0.00829 -0.00000 -0.01384 154 19 H 1S 0.00124 0.00147 -0.00266 -0.01510 0.00919 155 2S 0.00208 0.00263 -0.00502 -0.02554 0.01360 71 72 73 74 75 71 3PX 0.05592 72 3PY -0.00987 0.06767 73 3PZ -0.00000 0.00000 0.16598 74 4XX -0.00164 0.00269 0.00000 0.00095 75 4YY 0.00334 -0.00126 -0.00000 -0.00051 0.00123 76 4ZZ -0.00119 -0.00061 0.00000 0.00016 0.00003 77 4XY 0.00108 0.00494 -0.00000 0.00005 0.00030 78 4XZ 0.00000 -0.00000 -0.00277 -0.00000 0.00000 79 4YZ -0.00000 -0.00000 -0.00400 -0.00000 0.00000 80 8 C 1S 0.00990 -0.00795 -0.00000 -0.00645 0.00300 81 2S -0.03627 0.00491 0.00000 0.01149 -0.00724 82 2PX -0.08616 0.06056 0.00000 0.00454 -0.01202 83 2PY -0.00196 0.03263 0.00000 -0.00440 0.00414 84 2PZ 0.00000 0.00000 0.14040 -0.00000 0.00000 85 3S -0.02286 0.00378 0.00000 0.01071 -0.00822 86 3PX -0.01820 0.02673 0.00000 0.00209 -0.00450 87 3PY -0.00184 0.01177 0.00000 -0.00029 0.00092 88 3PZ 0.00000 0.00000 0.09163 -0.00000 0.00000 89 4XX -0.00174 0.00249 0.00000 -0.00001 -0.00015 90 4YY 0.00359 -0.00242 -0.00000 -0.00018 0.00049 91 4ZZ 0.00147 -0.00012 -0.00000 -0.00047 0.00027 92 4XY 0.00155 0.00281 0.00000 0.00020 0.00006 93 4XZ 0.00000 0.00000 0.00947 -0.00000 -0.00000 94 4YZ 0.00000 -0.00000 0.00002 -0.00000 0.00000 95 9 C 1S -0.00218 0.00925 0.00000 -0.00095 0.00012 96 2S 0.01427 -0.01000 -0.00000 0.00209 0.00011 97 2PX 0.04189 -0.02507 -0.00000 0.00518 -0.00031 98 2PY 0.00306 -0.02801 -0.00000 0.00504 -0.00012 99 2PZ -0.00000 -0.00000 -0.03436 -0.00000 0.00000 100 3S 0.01523 0.00344 -0.00000 0.00199 -0.00063 101 3PX 0.00826 -0.00359 -0.00000 0.00162 -0.00054 102 3PY 0.01041 -0.00318 -0.00000 0.00090 0.00150 103 3PZ -0.00000 -0.00000 -0.03496 -0.00000 0.00000 104 4XX -0.00421 0.00167 0.00000 0.00010 -0.00043 105 4YY 0.00195 -0.00078 0.00000 0.00003 0.00022 106 4ZZ 0.00001 0.00036 -0.00000 -0.00014 0.00005 107 4XY -0.00118 -0.00175 0.00000 0.00042 -0.00024 108 4XZ 0.00000 0.00000 0.00229 -0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00766 -0.00000 0.00000 110 10 C 1S -0.01175 -0.01044 0.00000 -0.00008 -0.00003 111 2S 0.01782 0.01572 -0.00000 0.00013 -0.00010 112 2PX 0.00662 0.01789 -0.00000 0.00225 -0.00195 113 2PY 0.01606 0.01028 -0.00000 -0.00158 0.00137 114 2PZ -0.00000 -0.00000 -0.10704 -0.00000 0.00000 115 3S 0.02402 0.02766 -0.00000 0.00156 0.00011 116 3PX 0.00134 0.00892 -0.00000 0.00233 -0.00191 117 3PY 0.00694 -0.00226 -0.00000 -0.00114 0.00151 118 3PZ -0.00000 -0.00000 -0.08354 -0.00000 0.00000 119 4XX -0.00203 0.00116 0.00000 -0.00014 0.00011 120 4YY 0.00124 -0.00204 -0.00000 0.00014 -0.00002 121 4ZZ -0.00045 -0.00021 -0.00000 -0.00001 -0.00001 122 4XY -0.00153 -0.00021 0.00000 0.00001 0.00025 123 4XZ 0.00000 -0.00000 0.00065 0.00000 -0.00000 124 4YZ 0.00000 -0.00000 -0.00026 -0.00000 0.00000 125 11 C 1S 0.01286 -0.00202 -0.00000 0.00095 -0.00171 126 2S -0.01870 0.01401 0.00000 -0.00157 0.00364 127 2PX -0.03056 -0.00619 0.00000 -0.00256 0.00503 128 2PY -0.04911 0.03407 0.00000 -0.00407 0.00929 129 2PZ 0.00000 -0.00000 -0.01644 0.00000 -0.00000 130 3S -0.02851 0.02950 0.00000 -0.00351 0.00522 131 3PX -0.01344 0.02140 0.00000 0.00096 0.00084 132 3PY -0.01726 0.00971 -0.00000 -0.00249 0.00407 133 3PZ 0.00000 -0.00000 -0.01743 0.00000 -0.00000 134 4XX 0.00046 0.00340 0.00000 0.00032 -0.00022 135 4YY 0.00073 -0.00545 0.00000 -0.00037 0.00023 136 4ZZ 0.00083 -0.00014 -0.00000 0.00009 -0.00019 137 4XY -0.00278 0.00131 0.00000 -0.00010 0.00041 138 4XZ 0.00000 0.00000 0.00662 -0.00000 -0.00000 139 4YZ 0.00000 0.00000 0.00454 0.00000 -0.00000 140 12 H 1S 0.01737 -0.02549 -0.00000 0.00030 -0.00237 141 2S 0.02227 -0.04108 -0.00000 -0.00079 -0.00196 142 13 H 1S -0.00549 -0.00700 0.00000 0.00012 0.00067 143 2S -0.01075 -0.01213 0.00000 0.00015 0.00125 144 14 H 1S -0.02650 0.01315 0.00000 -0.00154 -0.00083 145 2S -0.03437 0.01660 0.00000 -0.00112 -0.00196 146 15 H 1S 0.00892 -0.00432 -0.00000 0.00010 0.00278 147 2S 0.01855 -0.01352 -0.00000 -0.00306 0.00426 148 16 H 1S 0.04971 0.06737 -0.00000 -0.00077 0.00690 149 2S 0.03453 0.05189 -0.00000 -0.00108 0.00698 150 17 H 1S -0.00272 -0.00694 0.00000 0.00044 -0.00012 151 2S -0.00790 0.00554 0.00000 -0.00032 0.00097 152 18 H 1S 0.00402 -0.00286 -0.00000 -0.00027 0.00016 153 2S 0.00703 -0.00520 -0.00000 -0.00035 0.00038 154 19 H 1S 0.00247 -0.00421 -0.01309 -0.00017 0.00018 155 2S 0.00098 -0.00685 -0.02146 -0.00041 0.00035 76 77 78 79 80 76 4ZZ 0.00092 77 4XY -0.00022 0.00170 78 4XZ -0.00000 0.00000 0.00055 79 4YZ 0.00000 -0.00000 -0.00023 0.00039 80 8 C 1S 0.00182 0.00141 0.00000 0.00000 2.05274 81 2S -0.00426 -0.00239 -0.00000 -0.00000 -0.06328 82 2PX -0.00572 -0.00231 -0.00000 -0.00000 -0.00005 83 2PY 0.00161 -0.01260 -0.00000 0.00000 -0.00035 84 2PZ 0.00000 -0.00000 -0.01231 0.00188 -0.00000 85 3S -0.00202 -0.00533 -0.00000 -0.00000 -0.17054 86 3PX -0.00115 -0.00106 -0.00000 -0.00000 0.00088 87 3PY 0.00038 -0.00309 -0.00000 0.00000 -0.00149 88 3PZ 0.00000 -0.00000 -0.00850 0.00185 -0.00000 89 4XX -0.00046 0.00026 -0.00000 -0.00000 -0.01710 90 4YY 0.00026 -0.00040 0.00000 0.00000 -0.02004 91 4ZZ 0.00028 0.00012 0.00000 0.00000 -0.01122 92 4XY 0.00008 0.00118 0.00000 -0.00000 0.00184 93 4XZ 0.00000 0.00000 0.00007 -0.00033 0.00000 94 4YZ -0.00000 -0.00000 0.00031 -0.00007 -0.00000 95 9 C 1S 0.00015 -0.00193 0.00000 0.00000 0.01703 96 2S 0.00004 0.00417 -0.00000 -0.00000 -0.03437 97 2PX -0.00035 0.00612 -0.00000 -0.00000 -0.04824 98 2PY -0.00045 0.00673 -0.00000 -0.00000 -0.06356 99 2PZ 0.00000 -0.00000 -0.01042 0.00449 0.00000 100 3S -0.00012 0.00568 -0.00000 -0.00000 0.00521 101 3PX -0.00034 0.00207 -0.00000 -0.00000 -0.00292 102 3PY 0.00006 0.00329 -0.00000 0.00000 -0.00976 103 3PZ 0.00000 -0.00000 -0.00709 0.00370 0.00000 104 4XX -0.00015 -0.00010 -0.00000 -0.00000 -0.00029 105 4YY 0.00006 -0.00020 -0.00000 0.00000 -0.00332 106 4ZZ 0.00004 -0.00013 0.00000 0.00000 0.00189 107 4XY -0.00012 0.00024 -0.00000 -0.00000 -0.00544 108 4XZ 0.00000 -0.00000 -0.00027 -0.00002 -0.00000 109 4YZ 0.00000 -0.00000 -0.00034 0.00009 0.00000 110 10 C 1S -0.00038 0.00027 0.00000 -0.00000 -0.00335 111 2S 0.00046 -0.00087 -0.00000 0.00000 0.00904 112 2PX -0.00010 0.00035 -0.00000 -0.00000 0.00022 113 2PY 0.00030 -0.00057 0.00000 0.00000 0.01474 114 2PZ 0.00000 -0.00000 -0.00073 -0.00088 0.00000 115 3S 0.00136 -0.00038 -0.00000 0.00000 -0.00726 116 3PX 0.00021 0.00110 -0.00000 -0.00000 -0.00994 117 3PY 0.00029 -0.00032 0.00000 0.00000 0.00057 118 3PZ 0.00000 -0.00000 -0.00020 -0.00019 0.00000 119 4XX -0.00001 -0.00002 0.00000 -0.00000 0.00098 120 4YY -0.00002 0.00026 -0.00000 0.00000 -0.00182 121 4ZZ 0.00000 -0.00002 -0.00000 0.00000 0.00014 122 4XY -0.00002 0.00032 0.00000 -0.00000 -0.00129 123 4XZ -0.00000 0.00000 0.00039 -0.00039 -0.00000 124 4YZ 0.00000 -0.00000 -0.00040 0.00017 0.00000 125 11 C 1S 0.00007 -0.00129 -0.00000 0.00000 -0.00340 126 2S 0.00014 0.00281 0.00000 -0.00000 0.00597 127 2PX 0.00024 0.00367 0.00000 -0.00000 -0.00403 128 2PY -0.00019 0.00510 0.00000 -0.00000 0.00743 129 2PZ -0.00000 0.00000 0.00695 -0.00839 0.00000 130 3S 0.00057 0.00469 0.00000 -0.00000 0.02366 131 3PX 0.00068 0.00353 0.00000 -0.00000 -0.00930 132 3PY -0.00000 0.00266 0.00000 -0.00000 0.01162 133 3PZ -0.00000 0.00000 0.00543 -0.00572 0.00000 134 4XX 0.00011 -0.00002 -0.00000 0.00000 -0.00018 135 4YY -0.00020 -0.00031 0.00000 -0.00000 0.00009 136 4ZZ 0.00003 -0.00006 -0.00000 0.00000 -0.00036 137 4XY -0.00002 0.00012 0.00000 -0.00000 -0.00027 138 4XZ -0.00000 0.00000 0.00018 -0.00021 0.00000 139 4YZ -0.00000 -0.00000 0.00011 -0.00033 -0.00000 140 12 H 1S -0.00014 -0.00167 -0.00000 0.00000 -0.00093 141 2S -0.00056 -0.00300 0.00000 0.00000 0.00198 142 13 H 1S 0.00000 0.00107 0.00000 -0.00000 -0.00828 143 2S -0.00013 0.00260 0.00000 -0.00000 -0.01373 144 14 H 1S -0.00012 -0.00171 0.00000 0.00000 0.01276 145 2S -0.00043 -0.00266 0.00000 0.00000 0.01644 146 15 H 1S 0.00073 -0.00896 -0.00000 0.00000 -0.06045 147 2S 0.00124 -0.00841 0.00000 0.00000 -0.01454 148 16 H 1S -0.00602 0.01518 0.00000 -0.00000 0.01278 149 2S -0.00212 0.01454 0.00000 -0.00000 0.01674 150 17 H 1S 0.00023 0.00120 -0.00000 -0.00000 -0.00225 151 2S 0.00005 0.00350 0.00000 -0.00000 -0.00198 152 18 H 1S -0.00011 0.00026 0.00000 -0.00000 0.00019 153 2S -0.00018 0.00029 0.00000 -0.00000 0.00032 154 19 H 1S -0.00004 0.00012 0.00012 0.00023 0.00039 155 2S -0.00008 0.00030 -0.00007 0.00065 0.00064 81 82 83 84 85 81 2S 0.32904 82 2PX 0.00093 0.42191 83 2PY -0.00594 -0.00005 0.42300 84 2PZ -0.00000 -0.00000 0.00000 0.32903 85 3S 0.26101 0.01213 0.00599 -0.00000 0.24552 86 3PX -0.01047 0.13229 0.00119 -0.00000 0.00412 87 3PY 0.02113 -0.01025 0.12096 0.00000 0.01426 88 3PZ 0.00000 -0.00000 0.00000 0.22191 -0.00000 89 4XX -0.00310 0.01314 -0.00299 -0.00000 -0.00332 90 4YY 0.00196 -0.01594 0.01079 0.00000 0.00344 91 4ZZ -0.01610 -0.00005 -0.00071 -0.00000 -0.01160 92 4XY -0.00313 -0.00555 -0.01747 0.00000 -0.00424 93 4XZ -0.00000 -0.00000 0.00000 0.00309 0.00000 94 4YZ -0.00000 -0.00000 0.00000 -0.00700 -0.00000 95 9 C 1S -0.03438 0.04780 0.06403 -0.00000 0.00488 96 2S 0.06006 -0.10187 -0.12977 0.00000 0.02448 97 2PX 0.09610 -0.10498 -0.15700 0.00000 0.10858 98 2PY 0.13497 -0.16444 -0.19819 0.00000 0.08229 99 2PZ -0.00000 0.00000 0.00000 0.21387 -0.00000 100 3S 0.02223 -0.05983 -0.12303 0.00000 -0.00924 101 3PX 0.02477 -0.01011 -0.03942 0.00000 0.02587 102 3PY 0.02627 -0.07749 -0.05584 0.00000 0.00908 103 3PZ -0.00000 0.00000 0.00000 0.13994 -0.00000 104 4XX -0.00036 0.01221 -0.00324 -0.00000 -0.00325 105 4YY 0.00486 -0.00760 0.00775 0.00000 0.00602 106 4ZZ -0.00433 0.00317 0.00544 -0.00000 -0.00224 107 4XY 0.01090 -0.00304 -0.01084 0.00000 0.00935 108 4XZ 0.00000 -0.00000 0.00000 0.00728 0.00000 109 4YZ -0.00000 0.00000 0.00000 0.01024 -0.00000 110 10 C 1S 0.00898 -0.00320 -0.01431 -0.00000 -0.00733 111 2S -0.02129 0.01038 0.03780 -0.00000 -0.00526 112 2PX 0.00176 0.00490 -0.00589 -0.00000 -0.03397 113 2PY -0.03950 0.01620 0.04962 -0.00000 -0.03780 114 2PZ -0.00000 -0.00000 -0.00000 -0.01713 0.00000 115 3S -0.00528 -0.02349 0.04434 0.00000 0.01786 116 3PX 0.01526 0.00093 -0.04036 -0.00000 0.00468 117 3PY -0.01142 -0.01989 0.02086 -0.00000 -0.01302 118 3PZ -0.00000 -0.00000 0.00000 -0.02565 -0.00000 119 4XX -0.00172 0.00235 0.00356 -0.00000 -0.00358 120 4YY 0.00399 -0.00523 -0.00961 0.00000 0.00476 121 4ZZ 0.00003 0.00016 0.00048 0.00000 -0.00009 122 4XY 0.00297 -0.00306 -0.00463 -0.00000 0.00318 123 4XZ 0.00000 -0.00000 -0.00000 -0.00727 0.00000 124 4YZ -0.00000 0.00000 0.00000 0.00873 -0.00000 125 11 C 1S 0.00581 0.00230 -0.00803 -0.00000 0.02765 126 2S -0.01226 -0.00697 0.01592 0.00000 -0.03938 127 2PX 0.00801 -0.02329 -0.02107 -0.00000 0.01588 128 2PY -0.01684 -0.02067 0.01696 -0.00000 -0.04848 129 2PZ -0.00000 -0.00000 -0.00000 -0.12964 -0.00000 130 3S -0.03551 0.00564 0.06839 0.00000 -0.06295 131 3PX 0.01373 0.00169 -0.01372 -0.00000 0.01866 132 3PY -0.01748 -0.00777 0.01788 -0.00000 -0.02705 133 3PZ -0.00000 -0.00000 -0.00000 -0.10750 -0.00000 134 4XX 0.00044 0.00187 0.00060 -0.00000 0.00176 135 4YY -0.00047 -0.00170 -0.00047 0.00000 -0.00040 136 4ZZ 0.00044 -0.00029 -0.00036 0.00000 0.00142 137 4XY 0.00078 -0.00159 -0.00102 0.00000 0.00028 138 4XZ -0.00000 -0.00000 -0.00000 -0.00036 -0.00000 139 4YZ -0.00000 0.00000 0.00000 0.00095 0.00000 140 12 H 1S 0.00232 0.00228 -0.00354 -0.00000 0.01191 141 2S -0.00300 -0.00231 0.00025 0.00000 0.01019 142 13 H 1S 0.01945 -0.01947 -0.02929 0.00000 0.03478 143 2S 0.02960 -0.03484 -0.06218 0.00000 0.03464 144 14 H 1S -0.02712 0.04265 0.02237 -0.00000 -0.05475 145 2S -0.02953 0.08805 0.04000 -0.00000 -0.04959 146 15 H 1S 0.11461 -0.10380 0.24719 0.00000 0.09978 147 2S 0.02757 -0.08959 0.22383 0.00000 0.02963 148 16 H 1S -0.02715 -0.04551 -0.01515 0.00000 -0.05541 149 2S -0.03047 -0.09363 -0.03510 0.00000 -0.05444 150 17 H 1S 0.00355 0.00839 -0.00106 -0.00000 0.01435 151 2S 0.00241 0.00923 -0.00310 -0.00000 0.00987 152 18 H 1S -0.00109 -0.00077 0.00085 0.00000 0.00768 153 2S -0.00136 -0.00263 0.00089 0.00000 0.01040 154 19 H 1S -0.00063 -0.00147 0.00002 0.00059 -0.00259 155 2S -0.00122 -0.00269 0.00070 0.00400 -0.00554 86 87 88 89 90 86 3PX 0.05112 87 3PY -0.00411 0.03888 88 3PZ -0.00000 0.00000 0.15104 89 4XX 0.00337 -0.00102 -0.00000 0.00111 90 4YY -0.00400 0.00310 -0.00000 -0.00077 0.00156 91 4ZZ 0.00042 -0.00127 -0.00000 0.00026 -0.00005 92 4XY -0.00113 -0.00458 0.00000 0.00017 -0.00041 93 4XZ -0.00000 0.00000 0.00192 -0.00000 0.00000 94 4YZ -0.00000 -0.00000 -0.00450 0.00000 0.00000 95 9 C 1S 0.00922 0.00635 -0.00000 -0.00056 -0.00305 96 2S -0.01866 -0.03292 0.00000 -0.00058 0.00508 97 2PX -0.01778 -0.04515 0.00000 -0.01267 0.00965 98 2PY -0.07675 -0.03229 0.00000 0.00110 -0.00703 99 2PZ 0.00000 0.00000 0.14062 0.00000 -0.00000 100 3S -0.00544 -0.02995 -0.00000 0.00114 0.00176 101 3PX -0.00024 -0.01015 0.00000 -0.00313 0.00162 102 3PY -0.02973 -0.00757 0.00000 -0.00014 -0.00135 103 3PZ 0.00000 0.00000 0.09307 0.00000 -0.00000 104 4XX 0.00338 -0.00023 -0.00000 0.00097 -0.00099 105 4YY -0.00243 0.00216 0.00000 -0.00067 0.00082 106 4ZZ 0.00053 0.00130 -0.00000 -0.00002 -0.00018 107 4XY -0.00249 -0.00246 0.00000 -0.00003 -0.00032 108 4XZ -0.00000 0.00000 0.00463 -0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00736 -0.00000 0.00000 110 10 C 1S -0.00952 0.00197 0.00000 0.00135 -0.00218 111 2S 0.01695 0.00731 -0.00000 -0.00260 0.00486 112 2PX 0.01404 0.02045 -0.00000 0.00196 -0.00337 113 2PY 0.04114 0.00583 -0.00000 -0.00529 0.01184 114 2PZ -0.00000 -0.00000 -0.02485 -0.00000 -0.00000 115 3S 0.00864 0.01082 -0.00000 -0.00433 0.00556 116 3PX 0.00586 -0.00343 -0.00000 0.00045 -0.00192 117 3PY 0.00259 0.00419 -0.00000 -0.00221 0.00427 118 3PZ -0.00000 -0.00000 -0.02550 -0.00000 -0.00000 119 4XX -0.00012 0.00170 -0.00000 0.00038 -0.00041 120 4YY -0.00180 -0.00333 0.00000 -0.00027 0.00023 121 4ZZ -0.00030 0.00019 0.00000 0.00010 -0.00019 122 4XY -0.00288 -0.00149 -0.00000 -0.00010 -0.00027 123 4XZ -0.00000 -0.00000 -0.00557 -0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00582 0.00000 -0.00000 125 11 C 1S 0.00550 -0.01166 -0.00000 -0.00021 0.00017 126 2S -0.00795 0.01515 0.00000 0.00055 -0.00064 127 2PX -0.02545 -0.01940 -0.00000 -0.00175 0.00169 128 2PY -0.01578 0.00284 -0.00000 -0.00024 0.00050 129 2PZ 0.00000 -0.00000 -0.10635 0.00000 -0.00000 130 3S -0.00359 0.02523 0.00000 0.00121 0.00043 131 3PX 0.00046 -0.00710 -0.00000 -0.00137 0.00082 132 3PY -0.00575 0.00130 -0.00000 -0.00066 0.00154 133 3PZ -0.00000 -0.00000 -0.08492 0.00000 -0.00000 134 4XX 0.00183 0.00037 -0.00000 -0.00006 -0.00002 135 4YY -0.00168 -0.00082 0.00000 -0.00006 0.00024 136 4ZZ 0.00015 -0.00037 -0.00000 0.00000 -0.00003 137 4XY -0.00207 -0.00050 0.00000 0.00015 -0.00035 138 4XZ -0.00000 -0.00000 -0.00010 0.00000 0.00000 139 4YZ 0.00000 -0.00000 0.00011 -0.00000 0.00000 140 12 H 1S 0.00033 -0.00049 -0.00000 -0.00050 0.00108 141 2S -0.00095 -0.00386 0.00000 -0.00125 0.00266 142 13 H 1S -0.02527 -0.01342 0.00000 0.00034 -0.00277 143 2S -0.03256 -0.02069 0.00000 0.00038 -0.00351 144 14 H 1S 0.00835 0.01078 -0.00000 0.00874 -0.00600 145 2S 0.02084 0.01539 -0.00000 0.00867 -0.00764 146 15 H 1S -0.03460 0.07951 0.00000 -0.00670 0.01254 147 2S -0.02604 0.06482 0.00000 -0.00607 0.01170 148 16 H 1S -0.01408 0.00193 0.00000 0.00369 -0.00096 149 2S -0.02994 -0.00385 0.00000 0.00025 0.00080 150 17 H 1S 0.01066 0.00002 -0.00000 0.00011 -0.00036 151 2S 0.00768 -0.00312 -0.00000 0.00041 -0.00048 152 18 H 1S 0.00159 -0.00209 -0.00000 0.00014 0.00010 153 2S 0.00282 -0.00250 -0.00000 0.00002 0.00033 154 19 H 1S -0.00148 0.00130 0.00023 -0.00003 0.00009 155 2S -0.00320 0.00181 0.00291 -0.00005 0.00017 91 92 93 94 95 91 4ZZ 0.00092 92 4XY 0.00019 0.00139 93 4XZ -0.00000 0.00000 0.00066 94 4YZ 0.00000 -0.00000 0.00018 0.00031 95 9 C 1S 0.00188 -0.00553 -0.00000 0.00000 2.05259 96 2S -0.00432 0.01079 0.00000 -0.00000 -0.06327 97 2PX -0.00437 0.00309 0.00000 -0.00000 0.00054 98 2PY -0.00435 0.00980 -0.00000 -0.00000 -0.00019 99 2PZ 0.00000 -0.00000 -0.00807 -0.00995 -0.00000 100 3S -0.00220 0.01089 0.00000 -0.00000 -0.16782 101 3PX -0.00106 0.00025 0.00000 -0.00000 0.00376 102 3PY -0.00073 0.00400 -0.00000 -0.00000 -0.00035 103 3PZ 0.00000 -0.00000 -0.00619 -0.00665 -0.00000 104 4XX 0.00002 0.00021 -0.00000 -0.00000 -0.02070 105 4YY -0.00023 -0.00045 0.00000 0.00000 -0.01641 106 4ZZ 0.00029 -0.00042 0.00000 0.00000 -0.01130 107 4XY -0.00040 0.00028 0.00000 -0.00000 0.00058 108 4XZ -0.00000 -0.00000 -0.00001 -0.00026 0.00000 109 4YZ 0.00000 -0.00000 0.00038 0.00002 -0.00000 110 10 C 1S 0.00013 0.00041 -0.00000 -0.00000 0.01691 111 2S 0.00006 -0.00113 0.00000 0.00000 -0.03411 112 2PX 0.00014 0.00067 -0.00000 -0.00000 0.03143 113 2PY -0.00054 -0.00089 -0.00000 -0.00000 -0.07305 114 2PZ 0.00000 -0.00000 -0.00879 -0.00668 -0.00000 115 3S -0.00013 -0.00046 0.00000 0.00000 0.00457 116 3PX -0.00037 0.00216 -0.00000 -0.00000 0.00712 117 3PY -0.00012 -0.00054 -0.00000 -0.00000 -0.00863 118 3PZ 0.00000 -0.00000 -0.00644 -0.00424 -0.00000 119 4XX 0.00010 -0.00007 -0.00000 0.00000 0.00142 120 4YY -0.00019 0.00040 -0.00000 -0.00000 -0.00509 121 4ZZ 0.00004 -0.00003 -0.00000 -0.00000 0.00187 122 4XY -0.00005 0.00006 0.00000 -0.00000 0.00432 123 4XZ -0.00000 0.00000 0.00019 0.00011 -0.00000 124 4YZ 0.00000 -0.00000 -0.00024 -0.00034 -0.00000 125 11 C 1S -0.00040 -0.00023 0.00000 -0.00000 -0.00315 126 2S 0.00049 0.00077 -0.00000 -0.00000 0.00854 127 2PX -0.00024 0.00194 0.00000 -0.00000 -0.01318 128 2PY -0.00001 0.00104 0.00000 -0.00000 0.00746 129 2PZ -0.00000 -0.00000 0.00072 -0.00070 0.00000 130 3S 0.00108 0.00033 -0.00000 0.00000 -0.00669 131 3PX -0.00050 0.00235 0.00000 -0.00000 -0.00412 132 3PY 0.00024 0.00003 0.00000 0.00000 -0.00773 133 3PZ -0.00000 -0.00000 0.00049 0.00010 0.00000 134 4XX -0.00000 0.00014 0.00000 -0.00000 -0.00009 135 4YY -0.00002 -0.00034 0.00000 0.00000 -0.00070 136 4ZZ 0.00000 0.00002 -0.00000 -0.00000 0.00014 137 4XY 0.00001 0.00011 0.00000 0.00000 0.00199 138 4XZ -0.00000 0.00000 0.00054 0.00030 0.00000 139 4YZ -0.00000 0.00000 0.00030 0.00000 -0.00000 140 12 H 1S 0.00008 -0.00083 0.00000 0.00000 -0.00831 141 2S -0.00001 -0.00235 0.00000 0.00000 -0.01326 142 13 H 1S -0.00009 0.00062 -0.00000 -0.00000 0.01267 143 2S -0.00042 0.00205 -0.00000 -0.00000 0.01611 144 14 H 1S 0.00078 0.00298 -0.00000 -0.00000 -0.06067 145 2S 0.00125 0.00002 -0.00000 0.00000 -0.01424 146 15 H 1S -0.00610 -0.01124 0.00000 0.00000 0.01266 147 2S -0.00223 -0.01035 0.00000 0.00000 0.01620 148 16 H 1S 0.00077 0.00872 -0.00000 -0.00000 -0.00831 149 2S 0.00127 0.00943 0.00000 -0.00000 -0.01353 150 17 H 1S -0.00037 -0.00002 -0.00000 -0.00000 0.00099 151 2S -0.00042 0.00071 -0.00000 -0.00000 0.00076 152 18 H 1S -0.00010 -0.00032 -0.00000 0.00000 0.00115 153 2S -0.00015 -0.00041 -0.00000 0.00000 0.00037 154 19 H 1S 0.00005 -0.00012 -0.00102 -0.00029 0.00008 155 2S 0.00006 -0.00023 -0.00173 -0.00052 0.00023 96 97 98 99 100 96 2S 0.32932 97 2PX 0.00599 0.42207 98 2PY -0.00049 0.00024 0.42053 99 2PZ -0.00000 -0.00000 0.00000 0.33194 100 3S 0.25667 -0.01167 0.00121 0.00000 0.22475 101 3PX -0.02709 0.11939 0.00197 -0.00000 -0.02267 102 3PY 0.00295 0.00156 0.13458 0.00000 0.00234 103 3PZ 0.00000 -0.00000 0.00000 0.22672 0.00000 104 4XX 0.00306 -0.02005 0.00574 0.00000 0.00535 105 4YY -0.00428 0.01181 -0.00487 -0.00000 -0.00508 106 4ZZ -0.01598 0.00068 -0.00008 -0.00000 -0.01131 107 4XY -0.00098 0.00633 0.01611 0.00000 -0.00140 108 4XZ -0.00000 0.00000 0.00000 0.00755 -0.00000 109 4YZ -0.00000 -0.00000 -0.00000 -0.00068 -0.00000 110 10 C 1S -0.03416 -0.03232 0.07270 0.00000 0.00531 111 2S 0.05966 0.06244 -0.15257 -0.00000 0.02183 112 2PX -0.06845 -0.03788 0.12607 0.00000 -0.02940 113 2PY 0.14930 0.11901 -0.26541 0.00000 0.13346 114 2PZ 0.00000 0.00000 0.00000 0.20813 0.00000 115 3S 0.02514 0.08895 -0.10645 -0.00000 -0.00793 116 3PX -0.00970 0.01026 0.06556 0.00000 0.00277 117 3PY 0.03689 0.03541 -0.05982 0.00000 0.03115 118 3PZ 0.00000 0.00000 0.00000 0.13480 0.00000 119 4XX -0.00439 -0.01154 0.00587 0.00000 -0.00301 120 4YY 0.00900 0.01001 0.00049 0.00000 0.00600 121 4ZZ -0.00431 -0.00325 0.00530 0.00000 -0.00220 122 4XY -0.00821 0.00537 0.00994 -0.00000 -0.00963 123 4XZ 0.00000 0.00000 -0.00000 -0.00566 0.00000 124 4YZ 0.00000 -0.00000 0.00000 0.01148 0.00000 125 11 C 1S 0.00867 0.01073 -0.00988 -0.00000 -0.00747 126 2S -0.02015 -0.02624 0.02952 0.00000 -0.00515 127 2PX 0.03473 0.03471 -0.03253 -0.00000 0.02532 128 2PY -0.01808 -0.01155 0.02166 -0.00000 -0.05251 129 2PZ -0.00000 -0.00000 0.00000 -0.02098 -0.00000 130 3S -0.00793 -0.06612 -0.02904 0.00000 0.00933 131 3PX 0.01583 0.04432 -0.02110 -0.00000 0.01368 132 3PY 0.00482 0.00684 -0.03150 -0.00000 -0.00904 133 3PZ -0.00000 -0.00000 -0.00000 -0.03186 -0.00000 134 4XX 0.00026 0.00191 -0.00226 -0.00000 -0.00047 135 4YY 0.00186 0.00166 -0.00348 -0.00000 0.00176 136 4ZZ 0.00006 -0.00017 0.00063 0.00000 -0.00011 137 4XY -0.00419 -0.00490 0.00872 -0.00000 -0.00566 138 4XZ -0.00000 -0.00000 -0.00000 -0.01076 -0.00000 139 4YZ 0.00000 0.00000 -0.00000 -0.00200 0.00000 140 12 H 1S 0.01897 0.01541 -0.03171 -0.00000 0.04007 141 2S 0.02762 0.03313 -0.06133 -0.00000 0.03825 142 13 H 1S -0.02714 0.00166 0.04863 0.00000 -0.05169 143 2S -0.02901 0.01003 0.09918 0.00000 -0.04634 144 14 H 1S 0.11472 -0.26588 0.03071 0.00000 0.10499 145 2S 0.02657 -0.24046 0.02780 0.00000 0.03389 146 15 H 1S -0.02707 -0.00947 -0.04754 -0.00000 -0.05146 147 2S -0.02908 -0.01298 -0.09939 -0.00000 -0.04624 148 16 H 1S 0.01905 0.02244 0.02700 -0.00000 0.04032 149 2S 0.02822 0.04646 0.05099 -0.00000 0.03916 150 17 H 1S -0.00235 -0.00231 -0.00038 0.00000 -0.00300 151 2S -0.00130 0.00095 -0.00153 -0.00000 -0.00494 152 18 H 1S -0.00216 -0.00168 0.00178 0.00000 -0.00618 153 2S -0.00032 0.00105 -0.00134 -0.00000 -0.00497 154 19 H 1S -0.00009 0.00000 -0.00010 0.01319 -0.00113 155 2S -0.00043 -0.00020 -0.00046 0.02409 -0.00149 101 102 103 104 105 101 3PX 0.03852 102 3PY 0.00118 0.04966 103 3PZ -0.00000 0.00000 0.15697 104 4XX -0.00518 0.00141 0.00000 0.00186 105 4YY 0.00322 -0.00121 -0.00000 -0.00098 0.00125 106 4ZZ 0.00147 -0.00015 -0.00000 -0.00012 0.00033 107 4XY 0.00162 0.00386 0.00000 -0.00016 0.00008 108 4XZ 0.00000 0.00000 0.00480 -0.00000 0.00000 109 4YZ 0.00000 -0.00000 -0.00039 -0.00000 0.00000 110 10 C 1S -0.00067 0.01028 0.00000 0.00165 -0.00532 111 2S 0.01816 -0.03108 -0.00000 -0.00430 0.00888 112 2PX 0.01399 0.06064 0.00000 0.01159 -0.00823 113 2PY 0.02265 -0.08040 0.00000 -0.00439 -0.00100 114 2PZ 0.00000 0.00000 0.13507 -0.00000 -0.00000 115 3S 0.02445 -0.01451 -0.00000 -0.00650 0.00928 116 3PX 0.00936 0.02555 0.00000 0.00366 -0.00325 117 3PY 0.00638 -0.01664 0.00000 -0.00182 -0.00028 118 3PZ 0.00000 0.00000 0.08811 -0.00000 -0.00000 119 4XX -0.00247 0.00237 0.00000 0.00077 -0.00041 120 4YY 0.00134 -0.00063 0.00000 -0.00065 0.00041 121 4ZZ -0.00088 0.00101 0.00000 0.00017 -0.00037 122 4XY 0.00181 0.00357 -0.00000 -0.00049 0.00058 123 4XZ 0.00000 -0.00000 -0.00460 -0.00000 -0.00000 124 4YZ -0.00000 0.00000 0.00786 0.00000 -0.00000 125 11 C 1S -0.00704 -0.00522 0.00000 -0.00157 0.00078 126 2S 0.00280 0.01543 0.00000 0.00377 -0.00163 127 2PX -0.00982 -0.03430 -0.00000 -0.00847 0.00225 128 2PY -0.00358 0.03178 -0.00000 0.00182 0.00021 129 2PZ 0.00000 -0.00000 -0.03163 0.00000 -0.00000 130 3S -0.01172 -0.00426 0.00000 0.00334 -0.00220 131 3PX 0.00634 -0.01213 -0.00000 -0.00381 0.00142 132 3PY -0.00024 -0.00280 -0.00000 -0.00119 0.00096 133 3PZ -0.00000 -0.00000 -0.03307 0.00000 -0.00000 134 4XX 0.00076 0.00038 -0.00000 -0.00000 0.00024 135 4YY -0.00021 -0.00289 -0.00000 -0.00036 0.00005 136 4ZZ -0.00034 0.00008 0.00000 -0.00009 0.00000 137 4XY -0.00172 0.00326 -0.00000 0.00011 0.00006 138 4XZ -0.00000 -0.00000 -0.00741 -0.00000 0.00000 139 4YZ 0.00000 -0.00000 -0.00200 -0.00000 -0.00000 140 12 H 1S 0.00299 -0.02875 -0.00000 -0.00230 -0.00002 141 2S 0.00507 -0.03813 -0.00000 -0.00399 0.00102 142 13 H 1S -0.00342 0.01361 0.00000 -0.00462 0.00738 143 2S -0.00123 0.02708 0.00000 -0.00369 0.00468 144 14 H 1S -0.08328 0.00969 0.00000 0.01619 -0.01033 145 2S -0.06635 0.00769 0.00000 0.01513 -0.00937 146 15 H 1S -0.00628 -0.01211 0.00000 -0.00625 0.00900 147 2S -0.00724 -0.02614 0.00000 -0.00640 0.00740 148 16 H 1S 0.00893 0.02743 -0.00000 -0.00270 0.00037 149 2S 0.01300 0.03528 -0.00000 -0.00413 0.00112 150 17 H 1S -0.00006 0.00217 0.00000 0.00019 -0.00007 151 2S -0.00099 0.00186 0.00000 -0.00028 0.00009 152 18 H 1S -0.00499 -0.00044 0.00000 0.00022 -0.00005 153 2S -0.00462 -0.00118 0.00000 -0.00012 0.00005 154 19 H 1S -0.00027 0.00062 0.01244 -0.00003 0.00002 155 2S 0.00006 0.00036 0.02179 -0.00009 0.00007 106 107 108 109 110 106 4ZZ 0.00091 107 4XY 0.00006 0.00110 108 4XZ -0.00000 0.00000 0.00025 109 4YZ 0.00000 -0.00000 0.00006 0.00069 110 10 C 1S 0.00187 0.00410 -0.00000 -0.00000 2.05273 111 2S -0.00430 -0.00841 0.00000 0.00000 -0.06338 112 2PX 0.00185 -0.00518 -0.00000 0.00000 -0.00004 113 2PY -0.00600 -0.01165 0.00000 -0.00000 0.00038 114 2PZ -0.00000 0.00000 0.00468 -0.01158 0.00000 115 3S -0.00227 -0.00607 0.00000 0.00000 -0.17062 116 3PX 0.00018 0.00005 -0.00000 -0.00000 0.00138 117 3PY -0.00140 -0.00295 0.00000 -0.00000 0.00125 118 3PZ -0.00000 0.00000 0.00279 -0.00823 -0.00000 119 4XX 0.00013 -0.00016 -0.00000 0.00000 -0.01797 120 4YY -0.00034 0.00052 0.00000 -0.00000 -0.01913 121 4ZZ 0.00029 0.00030 0.00000 0.00000 -0.01123 122 4XY 0.00034 0.00068 0.00000 -0.00000 -0.00240 123 4XZ -0.00000 0.00000 -0.00004 -0.00039 0.00000 124 4YZ -0.00000 0.00000 0.00027 0.00006 -0.00000 125 11 C 1S 0.00016 0.00155 0.00000 -0.00000 0.01726 126 2S 0.00002 -0.00311 -0.00000 0.00000 -0.03538 127 2PX 0.00027 0.00777 0.00000 -0.00000 0.07969 128 2PY -0.00017 -0.00231 -0.00000 -0.00000 -0.01096 129 2PZ -0.00000 -0.00000 0.00146 -0.01138 -0.00000 130 3S -0.00003 -0.00457 -0.00000 0.00000 0.01185 131 3PX -0.00010 0.00225 0.00000 -0.00000 0.01108 132 3PY -0.00030 -0.00146 0.00000 -0.00000 0.00568 133 3PZ -0.00000 -0.00000 0.00044 -0.00808 -0.00000 134 4XX -0.00007 -0.00025 -0.00000 0.00000 -0.00647 135 4YY -0.00001 0.00024 0.00000 -0.00000 0.00307 136 4ZZ 0.00004 0.00016 0.00000 -0.00000 0.00180 137 4XY 0.00017 0.00043 -0.00000 0.00000 0.00125 138 4XZ 0.00000 0.00000 -0.00017 0.00041 0.00000 139 4YZ -0.00000 0.00000 0.00008 -0.00001 0.00000 140 12 H 1S -0.00015 0.00121 0.00000 -0.00000 0.01282 141 2S -0.00044 0.00086 0.00000 -0.00000 0.01713 142 13 H 1S 0.00074 0.00575 0.00000 -0.00000 -0.06036 143 2S 0.00121 0.00805 0.00000 -0.00000 -0.01440 144 14 H 1S -0.00610 -0.00357 -0.00000 -0.00000 0.01280 145 2S -0.00224 -0.00329 -0.00000 -0.00000 0.01648 146 15 H 1S 0.00075 -0.00204 0.00000 0.00000 -0.00824 147 2S 0.00123 -0.00504 0.00000 0.00000 -0.01364 148 16 H 1S -0.00014 -0.00051 0.00000 0.00000 -0.00113 149 2S -0.00043 0.00058 0.00000 -0.00000 0.00221 150 17 H 1S -0.00002 0.00042 -0.00000 -0.00000 0.00322 151 2S -0.00002 0.00068 0.00000 -0.00000 0.00553 152 18 H 1S 0.00008 -0.00015 -0.00000 0.00000 -0.00085 153 2S 0.00004 -0.00002 0.00000 0.00000 0.00097 154 19 H 1S 0.00001 0.00003 -0.00010 0.00002 0.00017 155 2S 0.00001 0.00003 -0.00011 0.00011 0.00040 111 112 113 114 115 111 2S 0.32927 112 2PX 0.00272 0.42235 113 2PY 0.00515 0.00048 0.42245 114 2PZ -0.00000 -0.00000 0.00000 0.32860 115 3S 0.26193 0.00918 -0.00525 -0.00000 0.24304 116 3PX -0.01511 0.13250 -0.00182 -0.00000 -0.00255 117 3PY -0.01775 0.00681 0.12023 0.00000 -0.01457 118 3PZ 0.00000 -0.00000 0.00000 0.22194 -0.00000 119 4XX -0.00157 0.01210 -0.00753 -0.00000 -0.00138 120 4YY 0.00039 -0.01684 0.00072 0.00000 0.00140 121 4ZZ -0.01610 0.00020 0.00065 -0.00000 -0.01157 122 4XY 0.00408 -0.00708 -0.01816 0.00000 0.00565 123 4XZ -0.00000 -0.00000 0.00000 0.00499 0.00000 124 4YZ -0.00000 0.00000 0.00000 0.00575 -0.00000 125 11 C 1S -0.03514 -0.07994 0.00806 0.00000 0.00594 126 2S 0.06231 0.16770 -0.02219 -0.00000 0.02308 127 2PX -0.16292 -0.31329 0.04116 0.00000 -0.14668 128 2PY 0.01972 0.03991 0.01198 0.00000 0.04449 129 2PZ 0.00000 0.00000 0.00000 0.22156 0.00000 130 3S 0.01216 0.09022 0.03681 -0.00000 -0.02841 131 3PX -0.03590 -0.09199 0.03436 0.00000 -0.02178 132 3PY 0.00264 -0.03301 0.03976 0.00000 0.00711 133 3PZ 0.00000 0.00000 0.00000 0.14407 0.00000 134 4XX 0.01137 0.00418 -0.00238 -0.00000 0.01168 135 4YY -0.00724 -0.01142 0.00419 0.00000 -0.00946 136 4ZZ -0.00423 -0.00580 -0.00027 0.00000 -0.00200 137 4XY -0.00286 -0.00556 -0.01250 -0.00000 -0.00026 138 4XZ -0.00000 -0.00000 -0.00000 -0.01245 -0.00000 139 4YZ -0.00000 -0.00000 0.00000 0.00110 -0.00000 140 12 H 1S -0.02734 -0.04007 0.02517 0.00000 -0.05747 141 2S -0.03149 -0.08466 0.05585 0.00000 -0.05638 142 13 H 1S 0.11454 -0.15871 -0.21626 0.00000 0.09918 143 2S 0.02745 -0.14006 -0.19647 0.00000 0.02893 144 14 H 1S -0.02717 0.03631 -0.03177 -0.00000 -0.05600 145 2S -0.02959 0.07606 -0.05954 -0.00000 -0.05087 146 15 H 1S 0.01938 -0.01238 0.03318 0.00000 0.03416 147 2S 0.02940 -0.02019 0.06914 0.00000 0.03410 148 16 H 1S 0.00270 0.00352 0.00323 -0.00000 0.01594 149 2S -0.00340 -0.00464 0.00090 0.00000 0.01426 150 17 H 1S -0.00674 -0.01227 0.00043 0.00000 -0.02251 151 2S -0.01199 -0.02822 0.00318 0.00000 -0.02157 152 18 H 1S 0.00069 0.00285 -0.00092 -0.00000 0.01779 153 2S -0.00296 -0.00427 0.00354 0.00000 0.00880 154 19 H 1S -0.00059 -0.00080 0.00022 0.00024 0.00059 155 2S -0.00116 -0.00245 0.00041 0.00069 -0.00144 116 117 118 119 120 116 3PX 0.05005 117 3PY 0.00088 0.03801 118 3PZ -0.00000 0.00000 0.15123 119 4XX 0.00297 -0.00176 -0.00000 0.00102 120 4YY -0.00413 -0.00009 0.00000 -0.00056 0.00124 121 4ZZ 0.00075 0.00111 -0.00000 0.00017 0.00004 122 4XY -0.00205 -0.00493 0.00000 -0.00000 0.00034 123 4XZ -0.00000 0.00000 0.00331 -0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00363 0.00000 0.00000 125 11 C 1S -0.01010 0.00627 0.00000 -0.00645 0.00303 126 2S 0.03901 -0.00289 -0.00000 0.01153 -0.00743 127 2PX -0.09283 0.01989 0.00000 -0.00588 0.01182 128 2PY 0.00522 0.01698 0.00000 0.00383 -0.00427 129 2PZ 0.00000 0.00000 0.14660 0.00000 -0.00000 130 3S 0.00680 0.01532 -0.00000 0.00953 -0.00655 131 3PX -0.02170 0.01027 0.00000 -0.00218 0.00395 132 3PY -0.01558 0.01530 0.00000 -0.00049 0.00004 133 3PZ 0.00000 0.00000 0.09626 0.00000 -0.00000 134 4XX 0.00173 -0.00156 -0.00000 -0.00000 -0.00010 135 4YY -0.00432 0.00157 0.00000 -0.00022 0.00049 136 4ZZ -0.00119 -0.00015 0.00000 -0.00045 0.00025 137 4XY -0.00152 -0.00289 -0.00000 0.00020 0.00006 138 4XZ -0.00000 -0.00000 -0.00870 -0.00000 -0.00000 139 4YZ -0.00000 0.00000 0.00029 -0.00000 0.00000 140 12 H 1S -0.01449 0.00292 0.00000 0.00004 0.00275 141 2S -0.02867 0.01197 0.00000 -0.00336 0.00454 142 13 H 1S -0.05269 -0.06951 0.00000 -0.00123 0.00707 143 2S -0.04093 -0.05733 0.00000 -0.00103 0.00667 144 14 H 1S 0.00488 -0.01241 -0.00000 0.00675 -0.00401 145 2S 0.01596 -0.02009 -0.00000 0.00773 -0.00673 146 15 H 1S -0.02206 0.01953 0.00000 -0.00008 -0.00234 147 2S -0.02747 0.02850 0.00000 -0.00066 -0.00246 148 16 H 1S 0.00214 0.00070 -0.00000 -0.00005 0.00063 149 2S 0.00169 0.00409 -0.00000 -0.00009 0.00157 150 17 H 1S -0.01483 0.00006 0.00000 0.00050 0.00013 151 2S -0.01758 0.00169 0.00000 0.00071 0.00056 152 18 H 1S 0.00920 -0.00411 -0.00000 0.00035 -0.00025 153 2S 0.00363 -0.00101 -0.00000 0.00036 0.00006 154 19 H 1S -0.00007 0.00230 -0.00071 0.00010 0.00002 155 2S -0.00134 0.00245 -0.00060 0.00013 0.00004 121 122 123 124 125 121 4ZZ 0.00092 122 4XY -0.00025 0.00167 123 4XZ -0.00000 0.00000 0.00058 124 4YZ 0.00000 -0.00000 -0.00025 0.00041 125 11 C 1S 0.00187 0.00152 0.00000 0.00000 2.05271 126 2S -0.00434 -0.00262 -0.00000 -0.00000 -0.06275 127 2PX 0.00646 0.00268 0.00000 0.00000 -0.00037 128 2PY -0.00136 0.01285 0.00000 -0.00000 0.00024 129 2PZ -0.00000 0.00000 0.01298 -0.00223 0.00000 130 3S -0.00171 -0.00427 -0.00000 -0.00000 -0.17666 131 3PX 0.00139 0.00112 0.00000 0.00000 -0.00395 132 3PY -0.00026 0.00387 0.00000 -0.00000 -0.00040 133 3PZ -0.00000 0.00000 0.00913 -0.00218 0.00000 134 4XX -0.00047 0.00030 -0.00000 -0.00000 -0.01738 135 4YY 0.00028 -0.00041 0.00000 0.00000 -0.02004 136 4ZZ 0.00028 0.00012 0.00000 0.00000 -0.01122 137 4XY 0.00009 0.00119 0.00000 -0.00000 0.00161 138 4XZ 0.00000 -0.00000 0.00003 -0.00032 0.00000 139 4YZ -0.00000 -0.00000 0.00030 -0.00007 -0.00000 140 12 H 1S 0.00074 -0.00911 -0.00000 0.00000 -0.06018 141 2S 0.00126 -0.00821 0.00000 0.00000 -0.01278 142 13 H 1S -0.00609 0.01512 0.00000 -0.00000 0.01308 143 2S -0.00223 0.01394 0.00000 -0.00000 0.01718 144 14 H 1S 0.00078 -0.00645 -0.00000 0.00000 -0.00828 145 2S 0.00125 -0.00421 -0.00000 0.00000 -0.01382 146 15 H 1S -0.00009 -0.00137 -0.00000 0.00000 -0.00083 147 2S -0.00040 -0.00288 0.00000 0.00000 0.00140 148 16 H 1S 0.00007 0.00106 0.00000 -0.00000 -0.00777 149 2S -0.00000 0.00306 0.00000 -0.00000 -0.01445 150 17 H 1S 0.00015 0.00119 -0.00000 -0.00000 -0.00753 151 2S 0.00021 0.00239 -0.00000 -0.00000 -0.01183 152 18 H 1S -0.00022 0.00063 -0.00000 -0.00000 0.00244 153 2S -0.00010 0.00038 -0.00000 -0.00000 -0.00341 154 19 H 1S -0.00002 0.00005 -0.00094 0.00051 -0.00008 155 2S -0.00003 0.00015 -0.00168 0.00092 -0.00026 126 127 128 129 130 126 2S 0.32750 127 2PX -0.00672 0.42251 128 2PY 0.00279 -0.00193 0.42051 129 2PZ 0.00000 -0.00000 0.00000 0.33644 130 3S 0.26933 0.07539 0.03478 -0.00000 0.28754 131 3PX 0.01322 0.13838 0.01666 -0.00000 0.03811 132 3PY -0.01959 0.03906 0.14651 0.00000 0.01559 133 3PZ -0.00000 -0.00000 0.00000 0.23072 -0.00000 134 4XX -0.00241 -0.01113 0.00407 0.00000 -0.00430 135 4YY 0.00168 0.01601 -0.01110 -0.00000 0.00480 136 4ZZ -0.01604 -0.00106 0.00021 0.00000 -0.01215 137 4XY -0.00283 0.00620 0.01796 -0.00000 -0.00216 138 4XZ -0.00000 0.00000 -0.00000 -0.00372 0.00000 139 4YZ -0.00000 -0.00000 -0.00000 0.00670 -0.00000 140 12 H 1S 0.11398 0.10335 -0.24844 -0.00000 0.10083 141 2S 0.02436 0.09787 -0.21978 -0.00000 0.02833 142 13 H 1S -0.02813 0.04405 0.01447 -0.00000 -0.04925 143 2S -0.03155 0.08442 0.03276 -0.00000 -0.04146 144 14 H 1S 0.01905 -0.03420 0.00640 0.00000 0.03948 145 2S 0.02917 -0.06581 0.01763 0.00000 0.03829 146 15 H 1S 0.00136 -0.00155 0.00412 0.00000 0.01951 147 2S -0.00219 -0.00065 0.00388 0.00000 0.02123 148 16 H 1S 0.01767 0.01863 0.02808 -0.00000 0.04004 149 2S 0.02922 0.04415 0.06519 -0.00000 0.05324 150 17 H 1S 0.01509 0.02341 0.02363 -0.00000 0.05582 151 2S 0.02381 0.05230 0.05326 -0.00000 0.07128 152 18 H 1S -0.00545 -0.00686 0.01512 0.00000 -0.00732 153 2S 0.00506 0.00800 0.00885 -0.00000 0.00822 154 19 H 1S 0.00061 0.00019 -0.00019 -0.01483 -0.00705 155 2S 0.00094 0.00178 0.00176 -0.02778 -0.00509 131 132 133 134 135 131 3PX 0.06260 132 3PY 0.01933 0.06539 133 3PZ -0.00000 0.00000 0.15960 134 4XX -0.00190 0.00003 0.00000 0.00102 135 4YY 0.00292 -0.00191 0.00000 -0.00072 0.00158 136 4ZZ -0.00104 0.00088 0.00000 0.00025 -0.00006 137 4XY 0.00193 0.00543 -0.00000 0.00019 -0.00041 138 4XZ 0.00000 -0.00000 -0.00229 -0.00000 0.00000 139 4YZ -0.00000 0.00000 0.00441 0.00000 0.00000 140 12 H 1S 0.02719 -0.07961 -0.00000 -0.00658 0.01269 141 2S 0.01862 -0.05903 -0.00000 -0.00666 0.01243 142 13 H 1S 0.00907 0.00295 -0.00000 0.00394 -0.00100 143 2S 0.02121 0.01026 -0.00000 0.00079 0.00051 144 14 H 1S -0.02941 -0.00625 0.00000 -0.00084 -0.00153 145 2S -0.03729 -0.00730 0.00000 -0.00013 -0.00293 146 15 H 1S -0.00453 0.00694 0.00000 -0.00032 0.00111 147 2S -0.00815 0.01252 0.00000 -0.00087 0.00229 148 16 H 1S 0.02451 0.01701 -0.00000 0.00087 -0.00290 149 2S 0.03565 0.03188 -0.00000 0.00041 -0.00310 150 17 H 1S 0.00839 0.02719 -0.00000 -0.00218 0.00068 151 2S 0.02682 0.04074 -0.00000 -0.00277 0.00077 152 18 H 1S 0.01975 0.02079 -0.00000 -0.00006 -0.00059 153 2S 0.02118 0.01804 -0.00000 -0.00100 0.00051 154 19 H 1S -0.00111 -0.00517 -0.01146 -0.00037 0.00022 155 2S -0.00152 -0.00254 -0.02071 -0.00067 0.00045 136 137 138 139 140 136 4ZZ 0.00092 137 4XY 0.00015 0.00144 138 4XZ -0.00000 0.00000 0.00064 139 4YZ 0.00000 -0.00000 0.00016 0.00029 140 12 H 1S -0.00606 -0.01139 0.00000 0.00000 0.21893 141 2S -0.00211 -0.01061 0.00000 0.00000 0.17335 142 13 H 1S 0.00072 0.00872 -0.00000 -0.00000 -0.02270 143 2S 0.00121 0.00946 0.00000 -0.00000 -0.02366 144 14 H 1S -0.00013 0.00164 0.00000 -0.00000 -0.00996 145 2S -0.00045 0.00206 0.00000 -0.00000 -0.02157 146 15 H 1S -0.00001 -0.00087 0.00000 0.00000 0.00318 147 2S -0.00012 -0.00210 0.00000 0.00000 0.00691 148 16 H 1S -0.00013 0.00080 -0.00000 -0.00000 -0.01132 149 2S -0.00059 0.00247 -0.00000 -0.00000 -0.02292 150 17 H 1S -0.00048 -0.00033 0.00000 -0.00000 0.00261 151 2S -0.00089 0.00096 0.00000 -0.00000 -0.00410 152 18 H 1S 0.00012 -0.00015 0.00000 0.00000 -0.00536 153 2S -0.00034 -0.00062 0.00000 0.00000 0.00645 154 19 H 1S 0.00005 -0.00021 0.00012 -0.00027 0.00087 155 2S 0.00003 -0.00028 -0.00002 -0.00064 0.00103 141 142 143 144 145 141 2S 0.16239 142 13 H 1S -0.02139 0.21754 143 2S -0.02195 0.17219 0.15598 144 14 H 1S -0.02192 -0.02164 -0.02245 0.21731 145 2S -0.03538 -0.02199 -0.02285 0.17236 0.15693 146 15 H 1S 0.01002 -0.01060 -0.02348 -0.02178 -0.02226 147 2S 0.02036 -0.02360 -0.03821 -0.02264 -0.02314 148 16 H 1S -0.02371 0.00282 0.00630 -0.01018 -0.02207 149 2S -0.03545 0.01037 0.02074 -0.02207 -0.03603 150 17 H 1S 0.00494 0.00502 0.00963 0.00062 0.00174 151 2S -0.00311 0.01059 0.01866 -0.00223 -0.00255 152 18 H 1S 0.00736 0.00155 0.00224 0.00070 0.00094 153 2S 0.01480 0.00063 0.00290 -0.00124 -0.00206 154 19 H 1S -0.00052 0.00022 0.00124 -0.00020 -0.00036 155 2S 0.00123 0.00078 0.00214 -0.00040 -0.00049 146 147 148 149 150 146 15 H 1S 0.21745 147 2S 0.17203 0.15573 148 16 H 1S -0.02225 -0.02350 0.21785 149 2S -0.02186 -0.02308 0.17374 0.16319 150 17 H 1S -0.00141 -0.00223 -0.00356 0.01403 0.21856 151 2S -0.00436 -0.00488 0.01367 0.03132 0.17869 152 18 H 1S 0.00103 0.00202 -0.00110 0.00244 0.03068 153 2S 0.00202 0.00365 -0.00134 0.00351 0.05982 154 19 H 1S 0.00050 0.00081 0.00051 0.00082 0.00377 155 2S 0.00123 0.00182 0.00072 0.00219 0.00843 151 152 153 154 155 151 2S 0.17320 152 18 H 1S 0.06054 0.21812 153 2S 0.08669 0.17364 0.16081 154 19 H 1S 0.00068 -0.01165 -0.00455 0.21125 155 2S 0.00350 -0.00805 -0.00079 0.16466 0.14537 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05034 2 2S -0.01158 0.30012 3 2PX 0.00000 0.00000 0.38567 4 2PY 0.00000 0.00000 0.00000 0.40771 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40120 6 3S -0.03322 0.22815 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10399 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11151 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10485 10 4XX -0.00131 -0.00313 0.00000 0.00000 0.00000 11 4YY -0.00149 0.00038 0.00000 0.00000 0.00000 12 4ZZ -0.00147 -0.00005 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00171 0.02781 0.01357 0.08373 0.00000 17 2S -0.00067 0.01144 0.00905 0.05058 0.00000 18 3 H 1S -0.00165 0.02716 0.01139 0.02252 0.06209 19 2S -0.00068 0.01170 0.00676 0.01391 0.03986 20 4 C 1S 0.00000 -0.00022 -0.00161 -0.00000 -0.00000 21 2S -0.00023 0.00582 0.03188 0.00002 0.00000 22 2PX -0.00147 0.02709 0.08483 0.00005 0.00000 23 2PY 0.00000 -0.00001 -0.00001 0.00064 0.00000 24 2PZ -0.00000 0.00000 0.00000 0.00000 0.00293 25 3S 0.00038 -0.00076 0.01910 -0.00007 0.00000 26 3PX -0.00115 0.01663 0.02179 -0.00008 0.00000 27 3PY -0.00000 0.00003 0.00023 -0.00401 -0.00000 28 3PZ -0.00000 0.00000 0.00000 0.00000 0.00049 29 4XX -0.00015 0.00282 0.00178 0.00001 0.00000 30 4YY 0.00000 -0.00037 -0.00098 0.00000 -0.00000 31 4ZZ 0.00000 -0.00016 -0.00050 -0.00000 0.00000 32 4XY -0.00000 0.00000 -0.00000 0.00149 0.00000 33 4XZ -0.00000 0.00000 0.00000 0.00000 0.00136 34 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00001 35 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00005 -0.00019 -0.00007 -0.00000 37 2PX 0.00000 -0.00017 -0.00039 -0.00015 -0.00000 38 2PY 0.00000 -0.00003 -0.00022 0.00000 0.00000 39 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00005 40 3S 0.00002 -0.00040 -0.00046 -0.00150 -0.00000 41 3PX 0.00005 -0.00047 0.00203 0.00157 0.00000 42 3PY -0.00004 0.00071 0.00090 0.00009 0.00000 43 3PZ 0.00000 -0.00000 0.00000 0.00000 -0.00113 44 4XX -0.00000 0.00002 0.00010 0.00001 0.00000 45 4YY 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 46 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY -0.00000 0.00001 0.00005 0.00000 0.00000 48 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 51 2S -0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 54 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 55 3S -0.00000 0.00002 0.00010 0.00001 0.00000 56 3PX -0.00000 0.00003 0.00014 0.00008 0.00000 57 3PY 0.00000 -0.00001 -0.00005 -0.00000 -0.00000 58 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 59 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 60 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 61 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 62 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 63 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 64 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 67 2PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 68 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 69 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 70 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 71 3PX -0.00000 0.00000 0.00000 -0.00000 0.00000 72 3PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 73 3PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 76 4ZZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 -0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 85 3S -0.00000 0.00000 0.00000 -0.00000 0.00000 86 3PX -0.00000 0.00000 0.00000 -0.00000 0.00000 87 3PY -0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 -0.00000 0.00000 90 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 91 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 92 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 93 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 94 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 -0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 100 3S -0.00000 0.00000 0.00000 0.00000 0.00000 101 3PX -0.00000 0.00000 0.00000 0.00000 -0.00000 102 3PY -0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 113 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 114 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 115 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 3PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 117 3PY -0.00000 0.00000 0.00000 -0.00000 0.00000 118 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 119 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 121 4ZZ 0.00000 0.00000 0.00000 -0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 123 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 126 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 127 2PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 128 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 129 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 130 3S -0.00000 0.00000 0.00000 0.00000 0.00000 131 3PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 132 3PY -0.00000 0.00000 0.00000 0.00000 0.00000 133 3PZ -0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 135 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 136 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 137 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 138 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 139 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 140 12 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 142 13 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 143 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 148 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 149 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 150 17 H 1S 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 151 2S 0.00001 -0.00036 -0.00092 0.00007 -0.00000 152 18 H 1S 0.00000 -0.00015 -0.00050 -0.00009 -0.00000 153 2S 0.00019 -0.00312 -0.00821 -0.00102 -0.00000 154 19 H 1S -0.00165 0.02716 0.01139 0.02252 0.06209 155 2S -0.00068 0.01170 0.00676 0.01391 0.03986 6 7 8 9 10 6 3S 0.28605 7 3PX 0.00000 0.08853 8 3PY 0.00000 0.00000 0.09444 9 3PZ 0.00000 0.00000 0.00000 0.08484 10 4XX -0.00143 0.00000 0.00000 0.00000 0.00109 11 4YY 0.00064 0.00000 0.00000 0.00000 -0.00011 12 4ZZ 0.00002 0.00000 0.00000 0.00000 -0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 16 2 H 1S 0.03597 0.00895 0.05550 0.00000 -0.00074 17 2S 0.01081 0.00939 0.05202 0.00000 -0.00118 18 3 H 1S 0.03198 0.00805 0.01571 0.03993 -0.00083 19 2S 0.00961 0.00731 0.01508 0.03932 -0.00131 20 4 C 1S -0.00035 -0.00229 -0.00000 -0.00000 -0.00016 21 2S 0.00819 0.02818 0.00006 0.00000 0.00307 22 2PX 0.03818 0.03437 0.00007 0.00000 0.00277 23 2PY -0.00014 -0.00005 0.00121 0.00000 -0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00534 0.00000 25 3S -0.01203 0.01178 -0.00007 0.00000 0.00276 26 3PX 0.02361 0.00885 -0.00004 0.00000 0.00106 27 3PY -0.00004 0.00015 -0.00541 -0.00000 0.00002 28 3PZ 0.00000 0.00000 0.00000 0.00375 0.00000 29 4XX 0.00400 0.00120 0.00001 0.00000 -0.00002 30 4YY -0.00201 -0.00223 -0.00000 -0.00000 -0.00002 31 4ZZ -0.00038 -0.00063 -0.00000 -0.00000 -0.00005 32 4XY 0.00001 0.00000 0.00086 0.00000 -0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00074 -0.00000 34 4YZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 35 5 C 1S 0.00005 0.00011 0.00005 0.00000 -0.00000 36 2S -0.00099 -0.00190 -0.00087 -0.00000 0.00000 37 2PX -0.00325 -0.00310 -0.00093 -0.00000 0.00002 38 2PY 0.00020 -0.00165 0.00004 -0.00000 0.00001 39 2PZ -0.00000 -0.00000 0.00000 -0.00036 0.00000 40 3S -0.00091 -0.00003 -0.00380 -0.00000 -0.00002 41 3PX -0.00250 0.00194 0.00257 0.00000 0.00026 42 3PY 0.00299 0.00157 -0.00033 0.00000 0.00008 43 3PZ -0.00000 0.00000 0.00000 -0.00196 0.00000 44 4XX 0.00038 0.00070 0.00012 0.00000 0.00000 45 4YY -0.00023 -0.00036 -0.00003 -0.00000 0.00000 46 4ZZ 0.00002 0.00002 0.00001 -0.00000 -0.00000 47 4XY 0.00008 0.00014 0.00001 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 50 6 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 51 2S 0.00002 0.00005 0.00000 0.00000 -0.00000 52 2PX 0.00007 0.00017 0.00001 0.00000 -0.00000 53 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 55 3S 0.00049 0.00116 0.00017 0.00000 0.00000 56 3PX 0.00058 0.00110 0.00054 0.00000 0.00001 57 3PY -0.00007 -0.00034 0.00000 -0.00000 -0.00000 58 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 59 4XX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 60 4YY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 61 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 62 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 63 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 64 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 67 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 68 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 69 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 70 3S -0.00002 -0.00006 -0.00000 -0.00000 -0.00000 71 3PX -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 72 3PY -0.00002 -0.00006 -0.00001 -0.00000 -0.00000 73 3PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00000 75 4YY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 76 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 80 8 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 84 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 -0.00000 0.00000 -0.00000 86 3PX 0.00000 0.00000 0.00000 0.00000 -0.00000 87 3PY 0.00000 0.00000 0.00000 -0.00000 0.00000 88 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 91 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 92 4XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 93 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 94 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 95 9 C 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 96 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 104 4XX -0.00000 -0.00000 0.00000 0.00000 0.00000 105 4YY -0.00000 -0.00000 -0.00000 0.00000 0.00000 106 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 107 4XY -0.00000 -0.00000 0.00000 -0.00000 0.00000 108 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 109 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 110 10 C 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 111 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 112 2PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 113 2PY -0.00000 -0.00000 0.00000 0.00000 -0.00000 114 2PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 115 3S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 116 3PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 117 3PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 118 3PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 119 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 120 4YY 0.00000 0.00000 -0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 123 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 125 11 C 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 126 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 127 2PX 0.00000 0.00001 -0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 129 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 130 3S 0.00002 0.00012 0.00000 0.00000 0.00000 131 3PX 0.00004 0.00006 0.00000 0.00000 -0.00000 132 3PY 0.00000 0.00000 0.00002 -0.00000 -0.00000 133 3PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 -0.00000 135 4YY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 136 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 137 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 138 4XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 139 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S -0.00000 -0.00006 -0.00001 -0.00000 0.00000 142 13 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 143 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 144 14 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 145 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 146 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 147 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 148 16 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 149 2S -0.00000 -0.00001 -0.00000 -0.00000 0.00000 150 17 H 1S -0.00081 -0.00051 -0.00062 -0.00000 -0.00000 151 2S -0.00430 -0.00264 -0.00051 -0.00000 -0.00004 152 18 H 1S -0.00402 -0.00539 -0.00052 -0.00000 0.00002 153 2S -0.01567 -0.01807 -0.00133 -0.00000 -0.00018 154 19 H 1S 0.03198 0.00805 0.01571 0.03993 -0.00083 155 2S 0.00961 0.00731 0.01508 0.03932 -0.00131 11 12 13 14 15 11 4YY 0.00108 12 4ZZ -0.00003 0.00110 13 4XY 0.00000 0.00000 0.00091 14 4XZ 0.00000 0.00000 0.00000 0.00096 15 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00098 16 2 H 1S 0.00502 -0.00081 0.00213 -0.00000 -0.00000 17 2S 0.00437 -0.00210 0.00048 -0.00000 -0.00000 18 3 H 1S -0.00028 0.00254 0.00049 0.00136 0.00238 19 2S -0.00060 0.00250 0.00011 0.00035 0.00053 20 4 C 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 21 2S -0.00030 -0.00033 0.00000 0.00000 -0.00000 22 2PX -0.00079 -0.00071 0.00001 0.00000 -0.00000 23 2PY -0.00000 -0.00000 0.00134 0.00000 0.00000 24 2PZ -0.00000 0.00000 0.00000 0.00138 0.00000 25 3S -0.00086 -0.00058 0.00000 0.00000 -0.00000 26 3PX -0.00124 -0.00079 0.00000 0.00000 -0.00000 27 3PY 0.00000 -0.00002 0.00066 0.00000 0.00000 28 3PZ -0.00000 -0.00000 0.00000 0.00132 0.00001 29 4XX -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 30 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 31 4ZZ 0.00000 0.00001 0.00000 -0.00000 0.00000 32 4XY 0.00000 0.00000 -0.00022 -0.00000 -0.00000 33 4XZ 0.00000 -0.00000 -0.00000 -0.00015 -0.00000 34 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00001 35 5 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 36 2S -0.00000 0.00000 0.00001 0.00000 0.00000 37 2PX -0.00000 0.00000 0.00005 0.00000 0.00000 38 2PY -0.00000 0.00000 0.00002 -0.00000 -0.00000 39 2PZ -0.00000 0.00000 -0.00000 0.00002 0.00000 40 3S -0.00006 0.00007 0.00008 -0.00000 0.00000 41 3PX 0.00001 -0.00013 0.00010 0.00000 -0.00000 42 3PY -0.00001 -0.00003 0.00000 -0.00000 -0.00000 43 3PZ -0.00000 -0.00000 -0.00000 0.00028 0.00006 44 4XX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 45 4YY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 46 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 47 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 48 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 49 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 52 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 53 2PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 54 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 55 3S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 56 3PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 59 4XX 0.00000 0.00000 -0.00000 0.00000 0.00000 60 4YY -0.00000 0.00000 0.00000 -0.00000 0.00000 61 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 63 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 64 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 -0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 70 3S 0.00000 0.00000 0.00000 -0.00000 0.00000 71 3PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 74 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 77 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 78 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 79 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 82 2PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 83 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 84 2PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 85 3S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 86 3PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 87 3PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 88 3PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.00000 -0.00000 0.00000 0.00000 -0.00000 101 3PX 0.00000 -0.00000 0.00000 0.00000 0.00000 102 3PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 103 3PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 112 2PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 113 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 114 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 115 3S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 116 3PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 117 3PY 0.00000 -0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 126 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 127 2PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 128 2PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 129 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 130 3S -0.00000 -0.00000 0.00000 0.00000 -0.00000 131 3PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 132 3PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 133 3PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 134 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 135 4YY -0.00000 0.00000 -0.00000 -0.00000 0.00000 136 4ZZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 137 4XY -0.00000 0.00000 -0.00000 0.00000 -0.00000 138 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 139 4YZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 140 12 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 141 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 151 2S 0.00007 -0.00000 -0.00005 -0.00000 -0.00000 152 18 H 1S 0.00001 -0.00000 0.00005 0.00000 0.00000 153 2S 0.00029 0.00001 0.00027 -0.00000 -0.00000 154 19 H 1S -0.00028 0.00254 0.00049 0.00136 0.00238 155 2S -0.00060 0.00250 0.00011 0.00035 0.00053 16 17 18 19 20 16 2 H 1S 0.21174 17 2S 0.10492 0.13515 18 3 H 1S -0.00041 -0.00577 0.21125 19 2S -0.00610 -0.01559 0.10839 0.14537 20 4 C 1S 0.00000 0.00014 0.00000 0.00015 2.05286 21 2S -0.00014 -0.00263 -0.00015 -0.00244 -0.01401 22 2PX -0.00038 -0.00572 -0.00038 -0.00479 0.00000 23 2PY -0.00013 -0.00249 -0.00004 -0.00048 0.00000 24 2PZ -0.00000 -0.00000 -0.00005 -0.00201 0.00000 25 3S -0.00232 -0.00648 -0.00092 -0.00210 -0.03000 26 3PX -0.00327 -0.00874 -0.00139 -0.00496 0.00000 27 3PY -0.00126 -0.00423 -0.00080 -0.00184 0.00000 28 3PZ -0.00000 -0.00000 -0.00151 -0.00755 0.00000 29 4XX 0.00004 -0.00003 0.00003 -0.00006 -0.00139 30 4YY 0.00000 0.00029 0.00000 0.00009 -0.00153 31 4ZZ -0.00000 0.00001 0.00000 0.00006 -0.00089 32 4XY 0.00008 0.00038 0.00002 0.00010 0.00000 33 4XZ 0.00000 -0.00000 0.00006 0.00026 -0.00000 34 4YZ 0.00000 -0.00000 0.00001 0.00004 -0.00000 35 5 C 1S 0.00000 0.00002 -0.00000 -0.00000 0.00000 36 2S -0.00001 -0.00048 0.00000 0.00013 -0.00082 37 2PX -0.00003 -0.00065 0.00000 0.00024 -0.00108 38 2PY -0.00000 -0.00007 0.00000 0.00008 -0.00270 39 2PZ -0.00000 -0.00000 -0.00000 -0.00025 -0.00000 40 3S -0.00079 -0.00339 0.00008 0.00074 0.00028 41 3PX 0.00028 0.00031 -0.00014 -0.00030 -0.00101 42 3PY 0.00003 -0.00004 -0.00002 -0.00026 -0.00095 43 3PZ 0.00000 0.00000 -0.00018 -0.00177 -0.00000 44 4XX 0.00000 -0.00005 -0.00000 -0.00002 0.00002 45 4YY 0.00000 0.00005 0.00000 0.00001 -0.00011 46 4ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 47 4XY -0.00000 -0.00001 -0.00000 -0.00001 -0.00020 48 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 49 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 50 6 C 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 51 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 52 2PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 53 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 54 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 -0.00004 -0.00000 -0.00005 0.00004 56 3PX 0.00002 0.00020 -0.00000 -0.00009 -0.00014 57 3PY -0.00000 -0.00001 0.00000 0.00003 0.00001 58 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00000 60 4YY -0.00000 -0.00000 0.00000 0.00000 -0.00000 61 4ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 62 4XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 63 4XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 64 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 65 7 C 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 66 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 67 2PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 68 2PY -0.00000 0.00000 0.00000 0.00000 -0.00000 69 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 70 3S -0.00000 -0.00000 0.00000 0.00000 -0.00000 71 3PX -0.00000 -0.00001 0.00000 0.00000 0.00000 72 3PY -0.00000 0.00000 0.00000 0.00000 -0.00000 73 3PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 -0.00000 -0.00000 0.00000 75 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 76 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 77 4XY 0.00000 0.00000 -0.00000 -0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 79 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 82 2PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 -0.00000 0.00000 84 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 85 3S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 86 3PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 87 3PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 88 3PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 89 4XX 0.00000 -0.00000 0.00000 -0.00000 0.00000 90 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 -0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 97 2PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 98 2PY 0.00000 -0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 100 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 101 3PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 102 3PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 103 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 104 4XX 0.00000 0.00000 0.00000 -0.00000 0.00000 105 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 -0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 C 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 112 2PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 113 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 114 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 115 3S 0.00000 0.00000 0.00000 -0.00000 0.00000 116 3PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 117 3PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 118 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 126 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 127 2PX -0.00000 -0.00000 0.00000 0.00000 0.00000 128 2PY 0.00000 0.00000 0.00000 -0.00000 0.00000 129 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 130 3S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 131 3PX 0.00000 0.00001 -0.00000 -0.00000 0.00001 132 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 134 4XX 0.00000 0.00000 -0.00000 -0.00000 0.00000 135 4YY -0.00000 -0.00000 0.00000 0.00000 -0.00000 136 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00000 137 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 138 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 139 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 140 12 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 -0.00000 0.00000 -0.00001 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S -0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 145 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 146 15 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 147 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 148 16 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 150 17 H 1S -0.00000 0.00071 0.00000 0.00002 0.00000 151 2S 0.00067 0.00603 0.00000 0.00011 0.00030 152 18 H 1S 0.00000 0.00038 -0.00000 -0.00024 -0.00192 153 2S 0.00029 0.00385 -0.00014 -0.00012 -0.00075 154 19 H 1S -0.00041 -0.00577 -0.00041 -0.00712 0.00000 155 2S -0.00610 -0.01559 -0.00712 -0.02263 0.00015 21 22 23 24 25 21 2S 0.32784 22 2PX 0.00000 0.40555 23 2PY 0.00000 0.00000 0.42460 24 2PZ 0.00000 0.00000 0.00000 0.33296 25 3S 0.20913 0.00000 0.00000 0.00000 0.25268 26 3PX 0.00000 0.07242 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.08087 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.13257 0.00000 29 4XX -0.00164 0.00000 0.00000 0.00000 -0.00183 30 4YY 0.00072 0.00000 0.00000 0.00000 0.00194 31 4ZZ -0.01148 0.00000 0.00000 0.00000 -0.00747 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 34 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 35 5 C 1S -0.00080 -0.00111 -0.00261 -0.00000 -0.00081 36 2S 0.01486 0.01488 0.03525 0.00000 0.01696 37 2PX 0.01372 0.00136 0.03221 0.00000 0.01094 38 2PY 0.03495 0.03292 0.04203 -0.00000 0.03493 39 2PZ 0.00000 0.00000 -0.00000 0.03623 0.00000 40 3S 0.00435 0.00436 0.01200 0.00000 -0.01308 41 3PX 0.01175 0.00146 0.01404 -0.00000 0.00601 42 3PY 0.01305 0.00068 0.00121 0.00000 0.00457 43 3PZ 0.00000 -0.00000 0.00000 0.05213 0.00000 44 4XX -0.00044 -0.00058 -0.00017 -0.00000 -0.00123 45 4YY 0.00115 0.00219 -0.00158 -0.00000 0.00136 46 4ZZ -0.00042 -0.00028 -0.00064 0.00000 -0.00071 47 4XY 0.00186 -0.00003 0.00217 0.00000 0.00089 48 4XZ 0.00000 -0.00000 -0.00000 0.00091 -0.00000 49 4YZ 0.00000 -0.00000 -0.00000 0.00173 0.00000 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 51 2S -0.00004 -0.00015 -0.00005 -0.00000 -0.00069 52 2PX -0.00017 -0.00041 -0.00022 -0.00000 -0.00176 53 2PY -0.00004 -0.00012 -0.00003 0.00000 -0.00278 54 2PZ -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 55 3S -0.00060 -0.00425 0.00052 -0.00000 -0.00361 56 3PX 0.00208 -0.00202 0.00245 -0.00000 0.00154 57 3PY -0.00022 0.00256 0.00050 0.00000 0.00067 58 3PZ 0.00000 -0.00000 0.00000 -0.00086 0.00000 59 4XX 0.00000 0.00002 0.00001 0.00000 -0.00008 60 4YY 0.00000 0.00000 0.00000 -0.00000 0.00010 61 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00001 62 4XY 0.00001 0.00004 0.00002 -0.00000 0.00015 63 4XZ 0.00000 0.00000 -0.00000 0.00002 -0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00004 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00015 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00009 69 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 70 3S 0.00005 0.00013 0.00014 0.00000 0.00119 71 3PX -0.00005 -0.00004 -0.00010 -0.00000 0.00063 72 3PY 0.00005 0.00017 0.00011 0.00000 0.00102 73 3PZ -0.00000 -0.00000 0.00000 -0.00005 0.00000 74 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 77 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 78 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 79 4YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 82 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 83 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 84 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 85 3S -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 86 3PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 87 3PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 88 3PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 89 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 90 4YY 0.00000 0.00000 0.00000 -0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 -0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 94 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 96 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 97 2PX -0.00000 -0.00000 0.00000 0.00000 0.00000 98 2PY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 99 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 100 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 103 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 104 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 107 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 108 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 109 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 110 10 C 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 111 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 -0.00000 0.00000 0.00001 113 2PY 0.00000 0.00000 0.00000 -0.00000 0.00000 114 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 115 3S -0.00000 0.00000 -0.00000 0.00000 0.00001 116 3PX 0.00000 0.00001 -0.00000 0.00000 0.00009 117 3PY 0.00000 0.00000 0.00000 -0.00000 0.00000 118 3PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 119 4XX 0.00000 0.00000 -0.00000 -0.00000 0.00000 120 4YY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 121 4ZZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 122 4XY -0.00000 -0.00000 -0.00000 0.00000 0.00000 123 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 124 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 125 11 C 1S 0.00000 0.00000 -0.00000 0.00000 0.00001 126 2S -0.00000 -0.00001 0.00000 -0.00000 -0.00021 127 2PX -0.00000 -0.00002 0.00000 -0.00000 -0.00101 128 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.00002 129 2PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 130 3S -0.00004 -0.00085 0.00000 -0.00000 -0.00223 131 3PX -0.00022 -0.00009 -0.00008 -0.00000 -0.00440 132 3PY -0.00002 -0.00002 -0.00009 -0.00000 0.00002 133 3PZ -0.00000 -0.00000 -0.00000 -0.00040 -0.00000 134 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 135 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00001 136 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 137 4XY 0.00000 0.00000 -0.00000 -0.00000 0.00000 138 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00005 141 2S 0.00022 0.00049 -0.00017 0.00000 0.00219 142 13 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 143 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 144 14 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 145 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00001 0.00001 0.00000 0.00007 150 17 H 1S -0.00029 -0.00002 -0.00084 -0.00000 -0.00440 151 2S -0.00499 -0.00009 -0.01226 -0.00000 -0.01780 152 18 H 1S 0.03042 0.01954 0.07931 0.00000 0.03980 153 2S 0.00911 0.01331 0.05156 0.00000 0.01981 154 19 H 1S -0.00015 -0.00038 -0.00004 -0.00005 -0.00092 155 2S -0.00244 -0.00479 -0.00048 -0.00201 -0.00210 26 27 28 29 30 26 3PX 0.04369 27 3PY 0.00000 0.05814 28 3PZ 0.00000 0.00000 0.16567 29 4XX 0.00000 0.00000 0.00000 0.00107 30 4YY 0.00000 0.00000 0.00000 -0.00022 0.00138 31 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00001 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 C 1S -0.00060 -0.00154 -0.00000 0.00001 -0.00012 36 2S 0.00870 0.01856 0.00000 -0.00041 0.00117 37 2PX -0.00253 0.00934 -0.00000 -0.00053 0.00221 38 2PY 0.01339 0.00310 0.00000 0.00032 -0.00168 39 2PZ -0.00000 0.00000 0.05236 -0.00000 -0.00000 40 3S -0.00099 0.00229 -0.00000 0.00006 0.00090 41 3PX 0.00035 0.00500 -0.00000 -0.00065 0.00048 42 3PY 0.00126 -0.00002 0.00000 0.00073 -0.00101 43 3PZ -0.00000 0.00000 0.08685 -0.00000 -0.00000 44 4XX -0.00068 -0.00030 -0.00000 0.00004 -0.00023 45 4YY 0.00056 -0.00075 -0.00000 -0.00023 0.00024 46 4ZZ -0.00024 -0.00042 -0.00000 0.00001 -0.00003 47 4XY -0.00007 0.00008 0.00000 0.00002 -0.00020 48 4XZ -0.00000 -0.00000 0.00061 0.00000 -0.00000 49 4YZ 0.00000 -0.00000 0.00108 0.00000 -0.00000 50 6 C 1S 0.00005 -0.00000 0.00000 -0.00000 0.00000 51 2S -0.00106 -0.00018 -0.00000 0.00002 -0.00000 52 2PX -0.00107 -0.00100 -0.00000 0.00008 -0.00002 53 2PY -0.00094 -0.00046 0.00000 0.00001 -0.00000 54 2PZ -0.00000 0.00000 -0.00093 0.00000 -0.00000 55 3S -0.00599 0.00000 -0.00000 0.00034 -0.00026 56 3PX 0.00017 0.00180 -0.00000 0.00019 -0.00020 57 3PY 0.00313 -0.00023 0.00000 -0.00003 -0.00001 58 3PZ -0.00000 0.00000 -0.00473 0.00000 -0.00000 59 4XX -0.00002 -0.00008 0.00000 0.00000 0.00000 60 4YY 0.00012 0.00008 -0.00000 -0.00000 0.00000 61 4ZZ 0.00001 -0.00001 -0.00000 -0.00000 0.00000 62 4XY 0.00014 0.00003 -0.00000 0.00000 -0.00000 63 4XZ 0.00000 -0.00000 0.00027 0.00000 -0.00000 64 4YZ 0.00000 -0.00000 0.00003 -0.00000 -0.00000 65 7 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 66 2S 0.00001 0.00006 0.00000 -0.00000 -0.00000 67 2PX 0.00009 0.00021 0.00000 -0.00000 -0.00000 68 2PY 0.00005 0.00009 0.00000 -0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00006 -0.00000 0.00000 70 3S 0.00102 0.00139 0.00000 -0.00001 0.00000 71 3PX 0.00000 0.00052 -0.00000 0.00000 -0.00000 72 3PY 0.00082 0.00079 0.00000 -0.00001 0.00000 73 3PZ -0.00000 0.00000 -0.00088 -0.00000 0.00000 74 4XX -0.00000 -0.00001 -0.00000 0.00000 -0.00000 75 4YY 0.00000 0.00000 0.00000 -0.00000 0.00000 76 4ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 77 4XY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 78 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 79 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 82 2PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 83 2PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 84 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 85 3S -0.00003 -0.00003 -0.00000 0.00000 -0.00000 86 3PX -0.00007 -0.00007 -0.00000 0.00000 -0.00000 87 3PY -0.00002 -0.00001 -0.00000 0.00000 -0.00000 88 3PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 89 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 90 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 92 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 93 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 94 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 95 9 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 97 2PX -0.00000 0.00000 0.00000 0.00000 -0.00000 98 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 99 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 -0.00000 101 3PX -0.00000 0.00001 0.00000 -0.00000 -0.00000 102 3PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 103 3PZ 0.00000 -0.00000 0.00001 0.00000 -0.00000 104 4XX -0.00000 -0.00000 -0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 106 4ZZ 0.00000 -0.00000 0.00000 0.00000 0.00000 107 4XY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 108 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 109 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 111 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 112 2PX -0.00001 0.00000 -0.00000 0.00000 -0.00000 113 2PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 114 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -0.00000 -0.00001 -0.00000 0.00000 -0.00000 116 3PX 0.00001 -0.00001 0.00000 0.00000 -0.00000 117 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 118 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 119 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00000 122 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 123 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 124 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 125 11 C 1S 0.00001 -0.00000 0.00000 0.00000 -0.00000 126 2S -0.00010 0.00001 -0.00000 -0.00000 0.00000 127 2PX 0.00023 -0.00001 -0.00000 -0.00000 0.00000 128 2PY 0.00004 -0.00025 -0.00000 0.00000 0.00000 129 2PZ -0.00000 -0.00000 -0.00041 -0.00000 0.00000 130 3S -0.00210 -0.00002 -0.00000 -0.00003 0.00001 131 3PX 0.00016 -0.00022 -0.00000 0.00001 0.00002 132 3PY 0.00004 -0.00098 -0.00000 0.00001 -0.00000 133 3PZ -0.00000 -0.00000 -0.00255 0.00000 0.00000 134 4XX -0.00005 -0.00000 -0.00000 0.00000 -0.00000 135 4YY 0.00003 0.00000 -0.00000 -0.00000 0.00000 136 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 137 4XY 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 138 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 139 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 140 12 H 1S 0.00067 -0.00038 0.00000 0.00000 -0.00000 141 2S 0.00379 -0.00146 0.00000 -0.00004 0.00001 142 13 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 144 14 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 145 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 148 16 H 1S 0.00000 0.00001 0.00000 -0.00000 0.00000 149 2S 0.00006 0.00011 0.00000 -0.00000 0.00000 150 17 H 1S -0.00035 -0.00409 -0.00000 -0.00001 0.00021 151 2S -0.00070 -0.01736 -0.00000 -0.00044 0.00140 152 18 H 1S 0.00678 0.03921 0.00000 -0.00092 0.00451 153 2S 0.00700 0.03616 0.00000 -0.00189 0.00471 154 19 H 1S -0.00139 -0.00080 -0.00151 0.00003 0.00000 155 2S -0.00496 -0.00184 -0.00755 -0.00006 0.00009 31 32 33 34 35 31 4ZZ 0.00092 32 4XY 0.00000 0.00153 33 4XZ 0.00000 0.00000 0.00056 34 4YZ 0.00000 0.00000 -0.00000 0.00041 35 5 C 1S 0.00000 -0.00021 -0.00000 -0.00000 2.05301 36 2S -0.00045 0.00203 0.00000 0.00000 -0.01400 37 2PX -0.00031 0.00009 -0.00000 -0.00000 0.00000 38 2PY -0.00075 0.00238 -0.00000 -0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00101 0.00179 0.00000 40 3S -0.00046 0.00063 0.00000 0.00000 -0.03024 41 3PX -0.00038 -0.00001 -0.00000 -0.00000 0.00000 42 3PY -0.00037 0.00002 -0.00000 -0.00000 0.00000 43 3PZ -0.00000 0.00000 0.00063 0.00108 0.00000 44 4XX 0.00001 0.00001 0.00000 0.00000 -0.00141 45 4YY -0.00003 -0.00016 -0.00000 -0.00000 -0.00153 46 4ZZ 0.00002 -0.00004 -0.00000 -0.00000 -0.00089 47 4XY -0.00004 0.00005 0.00000 -0.00000 0.00000 48 4XZ -0.00000 0.00000 0.00000 0.00004 -0.00000 49 4YZ -0.00000 -0.00000 0.00005 0.00007 -0.00000 50 6 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 -0.00031 52 2PX 0.00000 0.00003 0.00000 0.00000 -0.00186 53 2PY 0.00000 0.00000 -0.00000 -0.00000 -0.00001 54 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 55 3S 0.00003 0.00006 0.00000 0.00000 0.00026 56 3PX -0.00007 0.00005 0.00000 -0.00000 -0.00110 57 3PY 0.00000 0.00004 -0.00000 0.00000 -0.00007 58 3PZ -0.00000 0.00000 0.00003 0.00001 -0.00000 59 4XX -0.00000 0.00000 0.00000 0.00000 -0.00020 60 4YY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 61 4ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 62 4XY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 63 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 66 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 67 2PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 68 2PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 69 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 70 3S -0.00000 0.00000 -0.00000 -0.00000 0.00004 71 3PX 0.00000 -0.00000 0.00000 0.00000 0.00007 72 3PY -0.00000 0.00000 -0.00000 0.00000 -0.00003 73 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00000 75 4YY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 78 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 82 2PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 83 2PY -0.00000 0.00000 0.00000 0.00000 -0.00000 84 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 85 3S 0.00000 -0.00000 0.00000 0.00000 -0.00000 86 3PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 87 3PY 0.00000 -0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 89 4XX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 90 4YY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 91 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 92 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 93 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 94 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 98 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 99 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 100 3S -0.00000 0.00000 0.00000 0.00000 -0.00000 101 3PX -0.00000 0.00000 0.00000 0.00000 -0.00000 102 3PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 103 3PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 -0.00000 105 4YY -0.00000 -0.00000 -0.00000 0.00000 0.00000 106 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 107 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 108 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 109 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 110 10 C 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 111 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 112 2PX -0.00000 0.00000 0.00000 0.00000 -0.00000 113 2PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 114 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 115 3S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 116 3PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 117 3PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 118 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 119 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 122 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 123 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 124 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 125 11 C 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 126 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 127 2PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 128 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 129 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 130 3S 0.00000 -0.00000 -0.00000 -0.00000 0.00005 131 3PX 0.00000 -0.00000 -0.00000 -0.00000 0.00008 132 3PY 0.00000 -0.00002 -0.00000 -0.00000 0.00001 133 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 -0.00000 135 4YY -0.00000 0.00000 -0.00000 -0.00000 0.00000 136 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 137 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 139 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S -0.00001 0.00001 -0.00000 -0.00000 0.00001 142 13 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 146 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 147 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 148 16 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 149 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00002 150 17 H 1S 0.00000 -0.00001 -0.00000 0.00000 -0.00191 151 2S 0.00009 -0.00008 -0.00000 -0.00000 -0.00086 152 18 H 1S -0.00074 0.00316 -0.00000 -0.00000 0.00000 153 2S -0.00071 0.00070 -0.00000 -0.00000 0.00026 154 19 H 1S 0.00000 0.00002 0.00006 0.00001 -0.00000 155 2S 0.00006 0.00010 0.00026 0.00004 -0.00000 36 37 38 39 40 36 2S 0.32802 37 2PX 0.00000 0.40634 38 2PY 0.00000 0.00000 0.42475 39 2PZ 0.00000 0.00000 0.00000 0.33893 40 3S 0.21020 0.00000 0.00000 0.00000 0.28346 41 3PX 0.00000 0.08932 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.05501 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.13278 0.00000 44 4XX -0.00134 0.00000 0.00000 0.00000 0.00073 45 4YY 0.00070 0.00000 0.00000 0.00000 0.00007 46 4ZZ -0.01145 0.00000 0.00000 0.00000 -0.00734 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 50 6 C 1S -0.00031 -0.00183 -0.00000 -0.00000 0.00005 51 2S 0.00775 0.03244 0.00007 0.00000 0.00347 52 2PX 0.03242 0.08887 0.00036 0.00000 0.04791 53 2PY 0.00018 0.00094 0.00051 0.00000 0.00080 54 2PZ 0.00000 0.00000 0.00000 0.00710 0.00000 55 3S 0.00442 0.03543 -0.00053 0.00000 -0.00364 56 3PX 0.01359 0.00426 -0.00074 0.00000 0.00088 57 3PY 0.00105 -0.00021 0.00860 0.00000 0.00049 58 3PZ 0.00000 0.00000 0.00000 0.00781 0.00000 59 4XX 0.00329 0.00221 0.00008 0.00000 0.00513 60 4YY -0.00043 -0.00108 0.00001 -0.00000 -0.00231 61 4ZZ -0.00024 -0.00059 -0.00000 0.00000 -0.00042 62 4XY 0.00004 0.00011 0.00142 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00162 0.00000 64 4YZ -0.00000 -0.00000 0.00000 0.00002 -0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00010 66 2S -0.00007 -0.00016 -0.00009 -0.00000 -0.00160 67 2PX -0.00018 -0.00037 -0.00025 -0.00000 -0.00652 68 2PY -0.00006 -0.00036 -0.00001 -0.00000 -0.00204 69 2PZ -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 70 3S -0.00069 -0.00524 -0.00352 -0.00000 -0.01156 71 3PX -0.00073 0.00234 0.00183 0.00000 -0.00514 72 3PY 0.00050 -0.00459 -0.00032 -0.00000 -0.00487 73 3PZ -0.00000 0.00000 0.00000 -0.00072 -0.00000 74 4XX 0.00002 0.00006 0.00002 0.00000 0.00044 75 4YY -0.00001 -0.00003 -0.00000 -0.00000 -0.00032 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00004 77 4XY 0.00002 0.00007 0.00001 0.00000 0.00011 78 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 80 8 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00005 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00020 83 2PY 0.00000 0.00000 -0.00000 0.00000 0.00002 84 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 85 3S 0.00002 0.00015 0.00005 0.00000 0.00075 86 3PX 0.00007 0.00031 0.00012 0.00000 0.00196 87 3PY -0.00002 0.00002 0.00001 0.00000 -0.00005 88 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 89 4XX -0.00000 -0.00000 0.00000 -0.00000 0.00000 90 4YY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 91 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 92 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 93 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 94 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 95 9 C 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 96 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 97 2PX -0.00000 0.00000 -0.00000 0.00000 0.00000 98 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 99 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 -0.00000 0.00000 0.00001 101 3PX 0.00000 -0.00001 -0.00000 -0.00000 0.00011 102 3PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 103 3PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 106 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 109 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 110 10 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00004 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00016 113 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.00001 114 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 115 3S 0.00001 0.00014 0.00000 0.00000 0.00054 116 3PX 0.00005 0.00032 0.00002 0.00000 0.00135 117 3PY -0.00001 -0.00001 0.00000 -0.00000 -0.00006 118 3PZ 0.00000 0.00000 -0.00000 -0.00001 0.00000 119 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 120 4YY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 121 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 122 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 123 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 124 4YZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00006 126 2S -0.00004 -0.00016 -0.00002 -0.00000 -0.00090 127 2PX -0.00018 -0.00052 -0.00006 -0.00000 -0.00504 128 2PY -0.00004 -0.00015 -0.00001 -0.00000 0.00001 129 2PZ -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 130 3S -0.00168 -0.00482 -0.00121 -0.00000 -0.00692 131 3PX -0.00179 0.00145 -0.00084 0.00000 -0.00485 132 3PY -0.00055 -0.00306 0.00002 -0.00000 -0.00187 133 3PZ -0.00000 0.00000 -0.00000 -0.00051 -0.00000 134 4XX 0.00002 0.00009 0.00000 0.00000 0.00039 135 4YY -0.00000 -0.00002 0.00000 -0.00000 -0.00026 136 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 137 4XY 0.00000 0.00002 0.00000 0.00000 -0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 140 12 H 1S -0.00000 -0.00001 -0.00000 -0.00000 -0.00069 141 2S -0.00024 -0.00113 0.00006 -0.00000 -0.00502 142 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 143 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 147 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 148 16 H 1S -0.00001 -0.00001 -0.00002 -0.00000 -0.00083 149 2S -0.00041 -0.00103 -0.00033 -0.00000 -0.00442 150 17 H 1S 0.03036 0.02232 0.07642 0.00000 0.03980 151 2S 0.00963 0.01420 0.05153 0.00000 0.02176 152 18 H 1S -0.00027 -0.00003 -0.00079 -0.00000 -0.00196 153 2S -0.00446 -0.00004 -0.01125 -0.00000 -0.00715 154 19 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00008 155 2S 0.00013 0.00024 0.00008 -0.00025 0.00074 41 42 43 44 45 41 3PX 0.07591 42 3PY 0.00000 0.04524 43 3PZ 0.00000 0.00000 0.16125 44 4XX 0.00000 0.00000 0.00000 0.00122 45 4YY 0.00000 0.00000 0.00000 -0.00023 0.00134 46 4ZZ 0.00000 0.00000 0.00000 0.00006 0.00001 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S -0.00138 -0.00001 -0.00000 -0.00019 0.00000 51 2S 0.01618 -0.00004 0.00000 0.00316 -0.00040 52 2PX 0.02886 0.00034 0.00000 0.00308 -0.00112 53 2PY -0.00046 0.01422 0.00000 0.00006 0.00001 54 2PZ 0.00000 0.00000 0.01030 0.00000 -0.00000 55 3S 0.01324 -0.00095 0.00000 0.00392 -0.00208 56 3PX -0.00069 -0.00037 -0.00000 0.00082 -0.00083 57 3PY 0.00001 0.00180 0.00000 -0.00003 -0.00001 58 3PZ -0.00000 0.00000 0.01013 0.00000 -0.00000 59 4XX 0.00157 0.00003 0.00000 0.00001 -0.00001 60 4YY -0.00161 0.00001 -0.00000 -0.00003 0.00001 61 4ZZ -0.00055 -0.00000 -0.00000 -0.00005 0.00000 62 4XY 0.00002 0.00017 0.00000 -0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00135 -0.00000 0.00000 64 4YZ -0.00000 0.00000 0.00001 -0.00000 0.00000 65 7 C 1S 0.00001 -0.00001 0.00000 -0.00000 -0.00000 66 2S 0.00028 0.00008 0.00000 0.00000 0.00000 67 2PX -0.00068 0.00332 -0.00000 0.00001 0.00001 68 2PY -0.00211 0.00100 0.00000 0.00001 0.00000 69 2PZ -0.00000 0.00000 -0.00052 0.00000 -0.00000 70 3S -0.00605 0.00103 -0.00000 -0.00019 0.00009 71 3PX 0.00475 0.00692 0.00000 0.00012 -0.00001 72 3PY -0.00546 0.00054 0.00000 -0.00013 0.00010 73 3PZ 0.00000 0.00000 -0.00287 0.00000 -0.00000 74 4XX 0.00041 -0.00002 0.00000 0.00000 -0.00000 75 4YY -0.00029 0.00001 -0.00000 0.00000 0.00000 76 4ZZ -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 77 4XY 0.00011 0.00004 -0.00000 0.00000 -0.00000 78 4XZ 0.00000 -0.00000 0.00005 0.00000 -0.00000 79 4YZ 0.00000 -0.00000 0.00002 0.00000 -0.00000 80 8 C 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 81 2S 0.00005 -0.00002 0.00000 0.00000 -0.00000 82 2PX 0.00011 -0.00014 0.00000 -0.00000 -0.00000 83 2PY 0.00008 0.00001 0.00000 0.00000 -0.00000 84 2PZ 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 85 3S 0.00102 0.00008 0.00000 0.00000 -0.00000 86 3PX 0.00163 -0.00025 0.00000 0.00001 -0.00000 87 3PY 0.00020 0.00001 0.00000 0.00000 -0.00000 88 3PZ 0.00000 0.00000 -0.00009 0.00000 -0.00000 89 4XX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 90 4YY -0.00000 0.00000 -0.00000 0.00000 0.00000 91 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY -0.00001 0.00000 0.00000 -0.00000 0.00000 93 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 94 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 95 9 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 97 2PX 0.00003 0.00000 0.00000 0.00000 -0.00000 98 2PY -0.00000 0.00000 -0.00000 0.00000 0.00000 99 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 100 3S 0.00010 0.00000 0.00000 -0.00000 -0.00000 101 3PX 0.00011 -0.00000 0.00000 -0.00000 0.00000 102 3PY -0.00003 0.00004 0.00000 -0.00000 -0.00000 103 3PZ 0.00000 0.00000 0.00005 -0.00000 0.00000 104 4XX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 105 4YY -0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 107 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 108 4XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 109 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 110 10 C 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 111 2S 0.00010 -0.00000 0.00000 -0.00000 -0.00000 112 2PX 0.00044 -0.00004 0.00000 -0.00000 -0.00000 113 2PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 114 2PZ 0.00000 -0.00000 -0.00001 -0.00000 0.00000 115 3S 0.00157 0.00002 0.00000 0.00000 -0.00000 116 3PX 0.00297 -0.00007 0.00000 0.00000 -0.00000 117 3PY -0.00009 -0.00003 -0.00000 0.00000 0.00000 118 3PZ 0.00000 -0.00000 -0.00025 -0.00000 0.00000 119 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 120 4YY -0.00000 0.00000 -0.00000 0.00000 0.00000 121 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 122 4XY -0.00000 -0.00000 -0.00000 0.00000 0.00000 123 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 124 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 125 11 C 1S 0.00013 -0.00001 0.00000 -0.00000 -0.00000 126 2S -0.00151 0.00003 -0.00000 0.00000 0.00000 127 2PX -0.00797 0.00203 -0.00000 0.00003 0.00000 128 2PY -0.00173 -0.00007 -0.00000 0.00001 0.00000 129 2PZ -0.00000 -0.00000 -0.00081 0.00000 -0.00000 130 3S -0.01375 0.00066 -0.00000 -0.00001 0.00010 131 3PX -0.00292 0.00385 -0.00000 0.00011 0.00002 132 3PY -0.00602 -0.00087 -0.00000 -0.00008 0.00007 133 3PZ -0.00000 -0.00000 -0.00319 0.00000 -0.00000 134 4XX 0.00062 0.00004 0.00000 0.00000 -0.00000 135 4YY -0.00040 -0.00002 -0.00000 -0.00000 0.00000 136 4ZZ 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 137 4XY -0.00004 0.00000 0.00000 0.00000 -0.00000 138 4XZ 0.00000 0.00000 0.00007 0.00000 -0.00000 139 4YZ 0.00000 -0.00000 0.00001 0.00000 -0.00000 140 12 H 1S -0.00043 -0.00076 -0.00000 -0.00000 0.00000 141 2S -0.00291 -0.00308 -0.00000 -0.00005 0.00006 142 13 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 143 2S -0.00012 0.00000 -0.00000 -0.00000 0.00000 144 14 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 145 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 146 15 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 147 2S -0.00010 0.00002 -0.00000 -0.00000 0.00000 148 16 H 1S 0.00010 -0.00037 0.00000 -0.00000 0.00000 149 2S -0.00160 -0.00146 -0.00000 -0.00005 0.00008 150 17 H 1S 0.01124 0.03163 0.00000 -0.00094 0.00426 151 2S 0.01206 0.02518 0.00000 -0.00180 0.00451 152 18 H 1S -0.00050 -0.00229 -0.00000 -0.00001 0.00018 153 2S -0.00082 -0.01063 -0.00000 -0.00039 0.00128 154 19 H 1S -0.00014 -0.00002 -0.00018 -0.00000 0.00000 155 2S -0.00030 -0.00026 -0.00177 -0.00002 0.00001 46 47 48 49 50 46 4ZZ 0.00092 47 4XY 0.00000 0.00143 48 4XZ 0.00000 0.00000 0.00062 49 4YZ 0.00000 0.00000 -0.00000 0.00039 50 6 C 1S 0.00000 -0.00000 -0.00000 0.00000 2.05198 51 2S -0.00024 0.00005 0.00000 -0.00000 -0.01408 52 2PX -0.00065 0.00010 0.00000 -0.00000 0.00000 53 2PY -0.00001 0.00149 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00151 0.00002 0.00000 55 3S -0.00032 0.00006 0.00000 -0.00000 -0.03068 56 3PX -0.00058 0.00002 0.00000 -0.00000 0.00000 57 3PY -0.00003 -0.00005 0.00000 0.00000 0.00000 58 3PZ -0.00000 0.00000 0.00112 0.00002 0.00000 59 4XX -0.00006 -0.00002 -0.00000 -0.00000 -0.00137 60 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00131 61 4ZZ 0.00001 -0.00000 -0.00000 0.00000 -0.00090 62 4XY -0.00000 -0.00021 -0.00000 -0.00000 0.00000 63 4XZ -0.00000 -0.00000 -0.00012 -0.00001 -0.00000 64 4YZ 0.00000 -0.00000 -0.00000 0.00001 -0.00000 65 7 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 66 2S 0.00000 0.00002 0.00000 0.00000 -0.00049 67 2PX 0.00000 0.00006 0.00000 0.00000 -0.00044 68 2PY 0.00000 0.00004 -0.00000 0.00000 -0.00215 69 2PZ 0.00000 -0.00000 0.00001 0.00001 -0.00000 70 3S 0.00002 0.00025 -0.00000 0.00000 0.00003 71 3PX 0.00001 0.00013 0.00000 0.00000 -0.00031 72 3PY -0.00001 0.00007 -0.00000 -0.00000 -0.00097 73 3PZ -0.00000 -0.00000 0.00018 0.00007 -0.00000 74 4XX -0.00000 -0.00000 0.00000 -0.00000 0.00001 75 4YY 0.00000 0.00000 -0.00000 -0.00000 -0.00017 76 4ZZ 0.00000 -0.00000 0.00000 0.00000 0.00000 77 4XY -0.00000 0.00000 0.00000 0.00000 -0.00010 78 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 79 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 81 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 82 2PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 83 2PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 84 2PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 85 3S -0.00000 -0.00000 0.00000 -0.00000 -0.00002 86 3PX -0.00000 -0.00001 0.00000 -0.00000 0.00009 87 3PY 0.00000 -0.00000 0.00000 -0.00000 -0.00007 88 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 89 4XX 0.00000 -0.00000 0.00000 0.00000 -0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 93 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 94 4YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 95 9 C 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 96 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 97 2PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 98 2PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 99 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 100 3S -0.00000 0.00000 -0.00000 -0.00000 0.00004 101 3PX -0.00000 0.00000 -0.00000 -0.00000 0.00009 102 3PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 103 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 104 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 105 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 106 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 107 4XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 108 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 109 4YZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 110 10 C 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 111 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 112 2PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 113 2PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 114 2PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 115 3S -0.00000 -0.00000 0.00000 -0.00000 -0.00001 116 3PX -0.00000 -0.00000 0.00000 -0.00000 0.00010 117 3PY 0.00000 0.00000 -0.00000 -0.00000 -0.00006 118 3PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 119 4XX 0.00000 0.00000 0.00000 -0.00000 -0.00000 120 4YY 0.00000 0.00000 -0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 -0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 123 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 124 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 125 11 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 126 2S 0.00000 0.00001 0.00000 0.00000 -0.00049 127 2PX 0.00000 0.00004 0.00000 0.00000 -0.00098 128 2PY -0.00000 0.00001 0.00000 0.00000 -0.00160 129 2PZ 0.00000 0.00000 0.00001 -0.00000 -0.00000 130 3S 0.00003 0.00015 -0.00000 -0.00000 0.00002 131 3PX 0.00001 0.00022 0.00000 -0.00000 -0.00052 132 3PY -0.00000 0.00000 0.00000 0.00000 -0.00056 133 3PZ -0.00000 0.00000 0.00017 -0.00002 -0.00000 134 4XX -0.00000 -0.00000 0.00000 0.00000 -0.00001 135 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00008 136 4ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 137 4XY -0.00000 0.00000 0.00000 0.00000 -0.00017 138 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 140 12 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 141 2S 0.00001 -0.00004 -0.00000 0.00000 0.00022 142 13 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 143 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 144 14 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 145 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 148 16 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 149 2S 0.00000 -0.00006 -0.00000 -0.00000 0.00022 150 17 H 1S -0.00072 0.00335 -0.00000 -0.00000 0.00000 151 2S -0.00071 0.00082 -0.00000 -0.00000 0.00022 152 18 H 1S 0.00000 -0.00001 -0.00000 -0.00000 0.00000 153 2S 0.00007 -0.00009 -0.00000 -0.00000 0.00001 154 19 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 155 2S -0.00000 -0.00001 -0.00000 -0.00000 0.00000 51 52 53 54 55 51 2S 0.33592 52 2PX 0.00000 0.41936 53 2PY 0.00000 0.00000 0.43156 54 2PZ 0.00000 0.00000 0.00000 0.33172 55 3S 0.20858 0.00000 0.00000 0.00000 0.25401 56 3PX 0.00000 0.02309 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.01887 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.11485 0.00000 59 4XX -0.00199 0.00000 0.00000 0.00000 -0.00043 60 4YY -0.00278 0.00000 0.00000 0.00000 -0.00296 61 4ZZ -0.01105 0.00000 0.00000 0.00000 -0.00655 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 65 7 C 1S -0.00050 -0.00044 -0.00224 -0.00000 0.00048 66 2S 0.01032 0.00621 0.03399 0.00000 0.00559 67 2PX 0.00715 -0.00109 0.02013 0.00000 0.00133 68 2PY 0.03314 0.01931 0.06420 -0.00000 0.02764 69 2PZ 0.00000 0.00000 -0.00000 0.01993 0.00000 70 3S 0.00793 0.01087 0.04145 0.00000 -0.00914 71 3PX 0.00270 0.00551 0.01347 -0.00000 -0.00240 72 3PY 0.01606 0.00969 0.01240 0.00000 0.00918 73 3PZ 0.00000 -0.00000 0.00000 0.03197 -0.00000 74 4XX -0.00047 -0.00009 -0.00082 -0.00000 -0.00076 75 4YY 0.00234 0.00203 -0.00003 -0.00000 0.00168 76 4ZZ -0.00033 -0.00017 -0.00068 0.00000 -0.00038 77 4XY 0.00119 0.00010 0.00228 0.00000 0.00065 78 4XZ -0.00000 -0.00000 -0.00000 0.00037 -0.00000 79 4YZ 0.00000 -0.00000 -0.00000 0.00157 0.00000 80 8 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 81 2S -0.00008 -0.00018 -0.00014 -0.00000 -0.00037 82 2PX -0.00025 -0.00041 -0.00034 -0.00000 -0.00057 83 2PY -0.00008 -0.00013 -0.00012 0.00000 -0.00253 84 2PZ -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 85 3S -0.00043 -0.00430 -0.00045 -0.00000 0.00159 86 3PX -0.00201 -0.00460 -0.00077 -0.00000 -0.00277 87 3PY 0.00038 0.00014 0.00001 0.00000 -0.00188 88 3PZ -0.00000 -0.00000 0.00000 -0.00094 -0.00000 89 4XX 0.00000 0.00001 0.00001 0.00000 0.00001 90 4YY 0.00001 0.00001 0.00001 0.00000 0.00004 91 4ZZ 0.00000 -0.00000 0.00000 0.00000 0.00001 92 4XY 0.00002 0.00006 0.00007 -0.00000 0.00020 93 4XZ 0.00000 0.00000 -0.00000 0.00002 0.00000 94 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 96 2S -0.00001 -0.00003 -0.00000 -0.00000 -0.00087 97 2PX -0.00002 -0.00009 -0.00000 -0.00000 -0.00188 98 2PY -0.00000 -0.00000 -0.00001 0.00000 -0.00000 99 2PZ -0.00000 -0.00000 0.00000 -0.00003 -0.00000 100 3S -0.00076 -0.00120 -0.00002 -0.00000 -0.00556 101 3PX -0.00115 -0.00034 -0.00002 -0.00000 -0.00517 102 3PY -0.00002 -0.00002 -0.00017 -0.00000 0.00002 103 3PZ -0.00000 -0.00000 -0.00000 -0.00143 -0.00000 104 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00002 105 4YY 0.00000 0.00000 -0.00000 0.00000 0.00002 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 107 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 108 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 109 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 111 2S -0.00008 -0.00026 -0.00007 -0.00000 -0.00062 112 2PX -0.00031 -0.00071 -0.00021 -0.00000 -0.00252 113 2PY -0.00003 -0.00005 -0.00002 -0.00000 -0.00139 114 2PZ -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 115 3S -0.00051 -0.00477 0.00024 -0.00000 0.00013 116 3PX -0.00231 -0.00589 0.00036 -0.00000 -0.00563 117 3PY 0.00049 0.00091 0.00001 -0.00000 -0.00086 118 3PZ -0.00000 -0.00000 -0.00000 -0.00085 -0.00000 119 4XX 0.00001 0.00006 0.00003 0.00000 0.00016 120 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 121 4ZZ 0.00000 -0.00000 0.00000 0.00000 0.00001 122 4XY 0.00002 0.00006 0.00002 0.00000 0.00013 123 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 124 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 125 11 C 1S -0.00049 -0.00095 -0.00169 -0.00000 0.00019 126 2S 0.01022 0.01375 0.02576 0.00000 0.00800 127 2PX 0.01547 0.00602 0.03333 0.00000 0.01003 128 2PY 0.02465 0.03146 0.03111 0.00000 0.02122 129 2PZ 0.00000 0.00000 0.00000 0.01952 0.00000 130 3S 0.00876 0.02113 0.03142 0.00000 -0.00010 131 3PX 0.00598 -0.00050 0.02254 -0.00000 0.00114 132 3PY 0.01196 0.01727 0.00256 0.00000 0.00833 133 3PZ 0.00000 -0.00000 0.00000 0.03057 -0.00000 134 4XX -0.00002 -0.00075 0.00064 -0.00000 0.00038 135 4YY 0.00107 0.00229 -0.00122 0.00000 0.00054 136 4ZZ -0.00034 -0.00034 -0.00052 0.00000 -0.00054 137 4XY 0.00199 0.00043 0.00216 0.00000 0.00092 138 4XZ -0.00000 -0.00000 0.00000 0.00074 -0.00000 139 4YZ -0.00000 -0.00000 0.00000 0.00117 -0.00000 140 12 H 1S -0.00018 -0.00004 -0.00070 0.00000 -0.00319 141 2S -0.00338 0.00008 -0.01080 -0.00000 -0.01279 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 143 2S 0.00013 0.00028 0.00019 0.00000 0.00124 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 145 2S -0.00000 0.00001 0.00000 0.00000 0.00024 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 147 2S 0.00012 0.00017 0.00029 0.00000 0.00124 148 16 H 1S -0.00019 0.00000 -0.00076 -0.00000 -0.00413 149 2S -0.00331 -0.00008 -0.01124 0.00000 -0.01495 150 17 H 1S -0.00019 -0.00063 -0.00009 -0.00000 -0.00470 151 2S -0.00360 -0.00864 -0.00215 -0.00000 -0.01752 152 18 H 1S -0.00000 -0.00001 -0.00000 -0.00000 -0.00080 153 2S -0.00030 -0.00073 -0.00022 -0.00000 -0.00557 154 19 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 155 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00005 56 57 58 59 60 56 3PX 0.02759 57 3PY 0.00000 0.02554 58 3PZ 0.00000 0.00000 0.12399 59 4XX 0.00000 0.00000 0.00000 0.00139 60 4YY 0.00000 0.00000 0.00000 -0.00023 0.00120 61 4ZZ 0.00000 0.00000 0.00000 0.00006 0.00009 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S -0.00006 -0.00022 -0.00000 0.00001 -0.00017 66 2S 0.00508 0.00740 0.00000 -0.00048 0.00232 67 2PX 0.00463 -0.00156 0.00000 -0.00009 0.00172 68 2PY 0.00295 0.00229 0.00000 -0.00076 -0.00031 69 2PZ 0.00000 0.00000 0.02774 -0.00000 -0.00000 70 3S 0.00354 -0.00600 0.00000 -0.00182 0.00364 71 3PX 0.00260 0.00073 -0.00000 -0.00033 0.00055 72 3PY 0.00092 0.00003 0.00000 -0.00108 0.00033 73 3PZ -0.00000 0.00000 0.04798 -0.00000 -0.00000 74 4XX -0.00001 -0.00026 0.00000 0.00002 -0.00007 75 4YY -0.00019 -0.00014 -0.00000 -0.00014 0.00012 76 4ZZ -0.00021 -0.00021 -0.00000 0.00001 -0.00004 77 4XY 0.00001 0.00011 0.00000 -0.00000 -0.00014 78 4XZ 0.00000 -0.00000 0.00025 0.00000 0.00000 79 4YZ -0.00000 -0.00000 0.00096 0.00000 -0.00000 80 8 C 1S -0.00017 -0.00003 -0.00000 -0.00000 0.00000 81 2S 0.00138 -0.00036 0.00000 0.00002 -0.00001 82 2PX 0.00268 0.00258 0.00000 0.00008 -0.00002 83 2PY 0.00109 -0.00176 0.00000 0.00001 0.00000 84 2PZ 0.00000 0.00000 -0.00075 0.00000 -0.00000 85 3S 0.00121 0.00110 0.00000 0.00022 -0.00016 86 3PX 0.00170 0.00454 0.00000 0.00044 -0.00022 87 3PY 0.00064 -0.00047 0.00000 -0.00004 0.00001 88 3PZ 0.00000 0.00000 -0.00395 0.00000 -0.00000 89 4XX 0.00015 -0.00001 0.00000 0.00000 0.00000 90 4YY -0.00019 0.00011 0.00000 -0.00000 0.00000 91 4ZZ -0.00005 -0.00002 -0.00000 -0.00000 0.00000 92 4XY 0.00007 0.00010 -0.00000 -0.00000 -0.00000 93 4XZ 0.00000 -0.00000 0.00020 0.00000 -0.00000 94 4YZ -0.00000 0.00000 -0.00004 -0.00000 -0.00000 95 9 C 1S 0.00011 0.00000 0.00000 0.00000 -0.00000 96 2S -0.00137 -0.00003 -0.00000 -0.00000 0.00000 97 2PX -0.00017 -0.00009 -0.00000 -0.00000 0.00000 98 2PY -0.00018 -0.00079 -0.00000 -0.00000 -0.00000 99 2PZ -0.00000 -0.00000 -0.00127 -0.00000 0.00000 100 3S -0.00393 -0.00013 -0.00000 -0.00002 0.00002 101 3PX 0.00126 -0.00015 -0.00000 0.00004 0.00001 102 3PY -0.00032 -0.00180 -0.00000 -0.00001 0.00000 103 3PZ -0.00000 -0.00000 -0.00680 -0.00000 0.00000 104 4XX 0.00020 -0.00000 0.00000 0.00000 -0.00000 105 4YY -0.00004 0.00000 -0.00000 -0.00000 0.00000 106 4ZZ 0.00001 0.00000 -0.00000 -0.00000 0.00000 107 4XY 0.00000 -0.00004 -0.00000 0.00000 0.00000 108 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 109 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 110 10 C 1S -0.00027 0.00002 -0.00000 -0.00000 0.00000 111 2S 0.00225 -0.00047 0.00000 0.00003 -0.00000 112 2PX 0.00694 0.00001 0.00000 0.00016 -0.00002 113 2PY -0.00111 0.00032 -0.00000 -0.00000 0.00000 114 2PZ 0.00000 -0.00000 -0.00059 0.00000 0.00000 115 3S 0.00294 -0.00038 0.00000 0.00032 -0.00017 116 3PX 0.00499 0.00130 0.00000 0.00066 -0.00025 117 3PY -0.00088 0.00114 -0.00000 -0.00007 0.00001 118 3PZ 0.00000 -0.00000 -0.00317 0.00000 0.00000 119 4XX 0.00031 0.00006 0.00000 0.00000 0.00000 120 4YY -0.00024 0.00004 -0.00000 -0.00000 0.00000 121 4ZZ -0.00008 -0.00000 -0.00000 -0.00000 0.00000 122 4XY 0.00006 -0.00001 0.00000 -0.00000 -0.00000 123 4XZ 0.00000 0.00000 0.00022 0.00000 0.00000 124 4YZ -0.00000 0.00000 -0.00005 0.00000 -0.00000 125 11 C 1S 0.00012 -0.00025 0.00000 -0.00001 -0.00008 126 2S 0.00667 0.00566 0.00000 0.00004 0.00098 127 2PX 0.00361 0.00212 0.00000 -0.00080 0.00175 128 2PY 0.00564 0.00018 0.00000 0.00071 -0.00133 129 2PZ 0.00000 0.00000 0.02807 -0.00000 0.00000 130 3S 0.00235 -0.00221 0.00000 -0.00075 0.00185 131 3PX 0.00508 0.00090 0.00000 -0.00047 0.00045 132 3PY 0.00108 0.00079 0.00000 -0.00027 -0.00035 133 3PZ 0.00000 0.00000 0.04712 -0.00000 0.00000 134 4XX 0.00004 0.00009 0.00000 0.00004 -0.00016 135 4YY -0.00056 -0.00020 0.00000 -0.00024 0.00013 136 4ZZ -0.00022 -0.00014 -0.00000 0.00000 -0.00002 137 4XY 0.00000 0.00005 0.00000 0.00000 -0.00010 138 4XZ 0.00000 0.00000 0.00048 0.00000 -0.00000 139 4YZ -0.00000 -0.00000 0.00071 -0.00000 -0.00000 140 12 H 1S -0.00077 -0.00033 0.00000 -0.00001 0.00012 141 2S -0.00175 -0.00416 0.00000 -0.00042 0.00095 142 13 H 1S -0.00003 0.00016 -0.00000 -0.00000 0.00000 143 2S -0.00032 0.00149 -0.00000 -0.00002 0.00000 144 14 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 145 2S 0.00040 0.00001 0.00000 0.00001 -0.00000 146 15 H 1S -0.00006 0.00020 -0.00000 -0.00000 -0.00000 147 2S -0.00056 0.00187 -0.00000 -0.00002 0.00000 148 16 H 1S 0.00006 -0.00254 -0.00000 -0.00001 0.00011 149 2S 0.00015 -0.00886 -0.00000 -0.00025 0.00066 150 17 H 1S -0.00219 0.00075 -0.00000 0.00005 -0.00000 151 2S -0.00687 0.00232 -0.00000 0.00006 0.00008 152 18 H 1S -0.00061 -0.00073 -0.00000 -0.00000 0.00000 153 2S -0.00284 -0.00276 -0.00000 -0.00002 0.00003 154 19 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00009 0.00003 0.00002 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00086 62 4XY -0.00000 0.00131 63 4XZ 0.00000 0.00000 0.00077 64 4YZ 0.00000 0.00000 -0.00000 0.00071 65 7 C 1S 0.00000 -0.00011 0.00000 -0.00000 2.05298 66 2S -0.00033 0.00130 -0.00000 0.00000 -0.01388 67 2PX -0.00010 0.00010 -0.00000 -0.00000 0.00000 68 2PY -0.00065 0.00212 -0.00000 -0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00039 0.00174 0.00000 70 3S -0.00059 0.00066 -0.00000 0.00000 -0.03285 71 3PX -0.00005 -0.00001 -0.00000 0.00000 0.00000 72 3PY -0.00050 0.00014 -0.00000 -0.00000 0.00000 73 3PZ -0.00000 0.00000 0.00028 0.00125 0.00000 74 4XX 0.00001 -0.00000 0.00000 0.00000 -0.00144 75 4YY -0.00004 -0.00012 -0.00000 -0.00000 -0.00152 76 4ZZ 0.00002 -0.00002 0.00000 0.00000 -0.00089 77 4XY -0.00002 -0.00000 -0.00000 0.00000 0.00000 78 4XZ 0.00000 -0.00000 0.00000 -0.00005 -0.00000 79 4YZ -0.00000 -0.00000 0.00003 -0.00001 -0.00000 80 8 C 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 81 2S 0.00000 0.00002 0.00000 0.00000 -0.00054 82 2PX -0.00000 0.00009 0.00000 0.00000 -0.00276 83 2PY 0.00000 0.00001 -0.00000 -0.00000 -0.00005 84 2PZ 0.00000 0.00000 0.00000 0.00002 -0.00000 85 3S 0.00001 0.00009 0.00000 0.00000 0.00038 86 3PX 0.00002 0.00011 0.00000 0.00000 -0.00135 87 3PY -0.00001 0.00003 -0.00000 -0.00000 0.00006 88 3PZ -0.00000 0.00000 0.00002 0.00017 -0.00000 89 4XX -0.00000 0.00000 0.00000 0.00000 -0.00027 90 4YY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 91 4ZZ 0.00000 -0.00000 0.00000 0.00000 0.00000 92 4XY -0.00000 0.00000 -0.00000 -0.00000 -0.00001 93 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 96 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 97 2PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 98 2PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 99 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 100 3S 0.00002 -0.00000 -0.00000 0.00000 -0.00005 101 3PX 0.00002 -0.00000 0.00000 0.00000 -0.00011 102 3PY 0.00000 -0.00004 -0.00000 -0.00000 0.00006 103 3PZ 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 104 4XX -0.00000 0.00000 0.00000 0.00000 -0.00000 105 4YY 0.00000 0.00000 -0.00000 0.00000 0.00000 106 4ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 107 4XY -0.00000 0.00000 -0.00000 0.00000 -0.00000 108 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 110 10 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 2S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2PX -0.00000 0.00005 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 115 3S 0.00001 0.00005 0.00000 -0.00000 0.00006 116 3PX 0.00002 0.00006 0.00000 -0.00000 0.00004 117 3PY -0.00001 -0.00000 0.00000 -0.00000 0.00007 118 3PZ -0.00000 0.00000 0.00010 0.00011 0.00000 119 4XX -0.00000 0.00000 0.00000 0.00000 -0.00000 120 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 121 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 122 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 124 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 125 11 C 1S 0.00000 -0.00017 0.00000 -0.00000 -0.00000 126 2S -0.00033 0.00203 -0.00000 -0.00000 0.00000 127 2PX -0.00026 0.00029 -0.00000 -0.00000 0.00000 128 2PY -0.00050 0.00203 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00084 0.00119 -0.00000 130 3S -0.00058 0.00106 -0.00000 -0.00000 0.00001 131 3PX -0.00015 -0.00010 -0.00000 -0.00000 0.00003 132 3PY -0.00035 0.00008 0.00000 -0.00000 -0.00001 133 3PZ -0.00000 0.00000 0.00057 0.00086 -0.00000 134 4XX 0.00000 0.00001 0.00000 -0.00000 0.00000 135 4YY -0.00002 -0.00008 -0.00000 -0.00000 -0.00000 136 4ZZ 0.00002 -0.00004 0.00000 0.00000 0.00000 137 4XY -0.00004 0.00005 -0.00000 0.00000 0.00000 138 4XZ 0.00000 -0.00000 -0.00001 -0.00006 -0.00000 139 4YZ 0.00000 0.00000 0.00004 -0.00001 -0.00000 140 12 H 1S 0.00000 -0.00001 -0.00000 0.00000 -0.00000 141 2S 0.00008 -0.00010 -0.00000 0.00000 -0.00000 142 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 143 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 144 14 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 145 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 146 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 147 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00023 148 16 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00199 149 2S 0.00008 0.00002 -0.00000 -0.00000 -0.00121 150 17 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 151 2S 0.00008 0.00032 -0.00000 -0.00000 0.00002 152 18 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 153 2S 0.00001 -0.00005 -0.00000 -0.00000 0.00000 154 19 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 155 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 66 67 68 69 70 66 2S 0.32860 67 2PX 0.00000 0.42543 68 2PY 0.00000 0.00000 0.41797 69 2PZ 0.00000 0.00000 0.00000 0.33318 70 3S 0.22281 0.00000 0.00000 0.00000 0.30609 71 3PX 0.00000 0.07385 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.08634 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.13323 0.00000 74 4XX -0.00072 0.00000 0.00000 0.00000 -0.00190 75 4YY 0.00014 0.00000 0.00000 0.00000 0.00217 76 4ZZ -0.01140 0.00000 0.00000 0.00000 -0.00770 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 79 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 80 8 C 1S -0.00054 -0.00278 -0.00004 -0.00000 0.00073 81 2S 0.01110 0.04136 0.00061 0.00000 0.00431 82 2PX 0.04252 0.09739 0.00203 0.00000 0.01937 83 2PY 0.00053 0.00185 0.00118 0.00000 0.00169 84 2PZ 0.00000 0.00000 0.00000 0.02164 0.00000 85 3S 0.00736 0.03769 -0.00004 0.00000 -0.02180 86 3PX 0.02044 0.01723 0.00129 0.00000 -0.00172 87 3PY 0.00035 0.00038 0.00387 0.00000 0.00098 88 3PZ 0.00000 0.00000 0.00000 0.03182 0.00000 89 4XX 0.00349 0.00214 0.00021 0.00000 0.00345 90 4YY -0.00061 -0.00149 0.00003 -0.00000 -0.00175 91 4ZZ -0.00034 -0.00084 -0.00000 0.00000 -0.00039 92 4XY 0.00013 0.00039 0.00185 0.00000 0.00001 93 4XZ 0.00000 0.00000 0.00000 0.00205 0.00000 94 4YZ -0.00000 -0.00000 0.00000 0.00002 -0.00000 95 9 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 96 2S -0.00009 -0.00035 -0.00003 -0.00000 -0.00033 97 2PX -0.00029 -0.00075 -0.00004 -0.00000 -0.00355 98 2PY -0.00009 -0.00022 -0.00002 -0.00000 0.00109 99 2PZ -0.00000 -0.00000 -0.00000 -0.00004 -0.00000 100 3S -0.00031 -0.00234 -0.00121 -0.00000 0.00240 101 3PX -0.00016 -0.00015 -0.00067 -0.00000 -0.00237 102 3PY -0.00100 -0.00303 0.00013 -0.00000 0.00057 103 3PZ 0.00000 0.00000 -0.00000 -0.00110 -0.00000 104 4XX 0.00004 0.00018 -0.00000 0.00000 0.00033 105 4YY -0.00001 -0.00002 0.00000 0.00000 -0.00015 106 4ZZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 107 4XY 0.00001 0.00005 0.00000 0.00000 0.00007 108 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 111 2S -0.00001 -0.00001 -0.00002 -0.00000 -0.00092 112 2PX -0.00001 0.00002 -0.00006 -0.00000 -0.00034 113 2PY -0.00002 -0.00006 -0.00001 -0.00000 -0.00172 114 2PZ -0.00000 -0.00000 -0.00000 -0.00004 -0.00000 115 3S -0.00095 -0.00054 -0.00132 -0.00000 -0.00691 116 3PX -0.00050 0.00041 -0.00124 0.00000 -0.00165 117 3PY -0.00081 -0.00133 0.00042 -0.00000 -0.00386 118 3PZ -0.00000 0.00000 -0.00000 -0.00156 -0.00000 119 4XX 0.00000 0.00000 -0.00000 0.00000 0.00002 120 4YY -0.00000 -0.00000 0.00000 -0.00000 0.00002 121 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00002 122 4XY -0.00000 0.00000 -0.00000 0.00000 -0.00001 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 125 11 C 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 126 2S -0.00010 0.00000 -0.00038 -0.00000 -0.00113 127 2PX -0.00001 0.00001 -0.00004 0.00000 -0.00005 128 2PY -0.00038 0.00002 -0.00098 0.00000 -0.00570 129 2PZ 0.00000 0.00000 -0.00000 -0.00003 -0.00000 130 3S -0.00137 -0.00002 -0.00531 -0.00000 -0.00514 131 3PX -0.00041 -0.00057 -0.00151 -0.00000 -0.00140 132 3PY -0.00197 -0.00018 -0.00314 -0.00000 -0.00848 133 3PZ 0.00000 -0.00000 -0.00000 -0.00072 0.00000 134 4XX -0.00000 -0.00000 -0.00002 -0.00000 -0.00019 135 4YY 0.00004 -0.00001 0.00025 0.00000 0.00057 136 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00002 137 4XY -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 138 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 139 4YZ 0.00000 -0.00000 -0.00000 0.00002 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00012 141 2S 0.00015 0.00001 0.00057 0.00000 0.00198 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 143 2S -0.00000 0.00000 0.00001 0.00000 0.00027 144 14 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00010 145 2S 0.00014 0.00051 0.00000 0.00000 0.00122 146 15 H 1S -0.00020 -0.00052 -0.00021 -0.00000 -0.00350 147 2S -0.00331 -0.00686 -0.00308 -0.00000 -0.01079 148 16 H 1S 0.03127 0.03530 0.06396 0.00000 0.03966 149 2S 0.01160 0.02306 0.04105 0.00000 0.02275 150 17 H 1S -0.00001 -0.00004 -0.00000 -0.00000 -0.00090 151 2S -0.00053 -0.00110 -0.00028 -0.00000 -0.00520 152 18 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 153 2S -0.00000 0.00000 0.00000 0.00000 -0.00008 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.05592 72 3PY 0.00000 0.06767 73 3PZ 0.00000 0.00000 0.16598 74 4XX 0.00000 0.00000 0.00000 0.00095 75 4YY 0.00000 0.00000 0.00000 -0.00017 0.00123 76 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00001 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 80 8 C 1S -0.00122 -0.00012 -0.00000 -0.00026 0.00000 81 2S 0.01976 0.00032 0.00000 0.00347 -0.00060 82 2PX 0.01575 0.00301 0.00000 0.00173 -0.00158 83 2PY -0.00010 0.00724 0.00000 0.00030 0.00003 84 2PZ 0.00000 0.00000 0.03201 0.00000 -0.00000 85 3S 0.01367 0.00027 0.00000 0.00360 -0.00198 86 3PX 0.00156 0.00208 0.00000 0.00087 -0.00192 87 3PY -0.00014 0.00644 0.00000 0.00002 -0.00003 88 3PZ 0.00000 0.00000 0.05102 0.00000 -0.00000 89 4XX 0.00072 0.00018 0.00000 -0.00000 -0.00002 90 4YY -0.00154 -0.00007 -0.00000 -0.00003 0.00003 91 4ZZ -0.00062 -0.00001 -0.00000 -0.00006 0.00001 92 4XY 0.00003 0.00042 0.00000 -0.00002 0.00000 93 4XZ 0.00000 0.00000 0.00147 0.00000 0.00000 94 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 95 9 C 1S 0.00005 -0.00008 0.00000 -0.00000 0.00000 96 2S -0.00215 0.00064 -0.00000 0.00002 0.00000 97 2PX -0.00557 0.00181 -0.00000 0.00008 -0.00000 98 2PY -0.00022 -0.00017 -0.00000 0.00004 -0.00000 99 2PZ -0.00000 -0.00000 -0.00126 0.00000 -0.00000 100 3S -0.00453 -0.00044 -0.00000 0.00014 -0.00003 101 3PX -0.00281 0.00078 -0.00000 0.00026 -0.00006 102 3PY -0.00227 -0.00025 -0.00000 0.00008 0.00005 103 3PZ -0.00000 -0.00000 -0.00602 0.00000 -0.00000 104 4XX 0.00067 -0.00014 0.00000 0.00000 -0.00000 105 4YY -0.00023 0.00003 0.00000 0.00000 0.00000 106 4ZZ -0.00000 -0.00002 -0.00000 -0.00000 0.00000 107 4XY 0.00007 -0.00001 0.00000 0.00000 -0.00000 108 4XZ 0.00000 0.00000 0.00008 0.00000 -0.00000 109 4YZ -0.00000 -0.00000 0.00012 0.00000 -0.00000 110 10 C 1S 0.00006 0.00007 0.00000 -0.00000 -0.00000 111 2S -0.00085 -0.00101 -0.00000 0.00000 -0.00000 112 2PX -0.00016 -0.00094 -0.00000 0.00000 -0.00000 113 2PY -0.00084 -0.00057 -0.00000 -0.00000 0.00000 114 2PZ -0.00000 -0.00000 -0.00163 0.00000 -0.00000 115 3S -0.00302 -0.00467 -0.00000 0.00003 0.00000 116 3PX -0.00009 -0.00194 -0.00000 0.00008 -0.00011 117 3PY -0.00151 0.00044 -0.00000 -0.00007 0.00009 118 3PZ -0.00000 -0.00000 -0.00816 0.00000 -0.00000 119 4XX 0.00007 -0.00007 0.00000 -0.00000 0.00000 120 4YY -0.00007 0.00013 -0.00000 0.00000 -0.00000 121 4ZZ 0.00001 0.00001 -0.00000 -0.00000 -0.00000 122 4XY 0.00004 0.00001 0.00000 0.00000 0.00000 123 4XZ 0.00000 -0.00000 0.00001 -0.00000 0.00000 124 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 125 11 C 1S -0.00003 0.00005 0.00000 0.00000 -0.00000 126 2S 0.00036 -0.00231 -0.00000 -0.00000 0.00003 127 2PX -0.00106 0.00014 -0.00000 0.00000 0.00001 128 2PY 0.00115 -0.00554 0.00000 -0.00001 0.00019 129 2PZ -0.00000 -0.00000 -0.00061 0.00000 0.00000 130 3S 0.00108 -0.00954 -0.00000 -0.00013 0.00040 131 3PX -0.00223 -0.00150 -0.00000 0.00001 0.00002 132 3PY 0.00121 -0.00414 -0.00000 -0.00027 0.00078 133 3PZ -0.00000 -0.00000 -0.00304 0.00000 0.00000 134 4XX -0.00000 -0.00037 -0.00000 0.00000 -0.00000 135 4YY -0.00002 0.00105 0.00000 -0.00000 0.00000 136 4ZZ -0.00001 0.00002 0.00000 0.00000 -0.00000 137 4XY -0.00010 -0.00003 -0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 139 4YZ -0.00000 -0.00000 0.00018 0.00000 -0.00000 140 12 H 1S 0.00001 0.00027 0.00000 0.00000 -0.00000 141 2S 0.00008 0.00352 0.00000 -0.00000 -0.00002 142 13 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 143 2S 0.00023 0.00035 0.00000 0.00000 0.00000 144 14 H 1S 0.00027 -0.00003 0.00000 -0.00000 -0.00000 145 2S 0.00284 -0.00034 0.00000 -0.00001 -0.00001 146 15 H 1S -0.00143 -0.00045 -0.00000 0.00000 0.00002 147 2S -0.00650 -0.00307 -0.00000 -0.00034 0.00036 148 16 H 1S 0.01525 0.02788 0.00000 -0.00018 0.00233 149 2S 0.01197 0.02428 0.00000 -0.00041 0.00282 150 17 H 1S -0.00021 0.00009 -0.00000 0.00000 -0.00000 151 2S -0.00207 -0.00024 -0.00000 -0.00002 0.00002 152 18 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 153 2S 0.00007 0.00008 0.00000 -0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00092 77 4XY 0.00000 0.00170 78 4XZ 0.00000 0.00000 0.00055 79 4YZ 0.00000 0.00000 -0.00000 0.00039 80 8 C 1S 0.00000 -0.00001 -0.00000 0.00000 2.05274 81 2S -0.00034 0.00011 0.00000 -0.00000 -0.01386 82 2PX -0.00071 0.00017 0.00000 -0.00000 0.00000 83 2PY -0.00002 0.00187 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00196 0.00004 0.00000 85 3S -0.00048 0.00011 0.00000 -0.00000 -0.03142 86 3PX -0.00049 0.00002 0.00000 -0.00000 0.00000 87 3PY -0.00002 0.00047 0.00000 0.00000 0.00000 88 3PZ -0.00000 0.00000 0.00132 0.00003 0.00000 89 4XX -0.00006 -0.00003 0.00000 -0.00000 -0.00135 90 4YY 0.00001 -0.00001 -0.00000 0.00000 -0.00159 91 4ZZ 0.00002 -0.00000 0.00000 0.00000 -0.00089 92 4XY -0.00000 -0.00030 -0.00000 -0.00000 0.00000 93 4XZ 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 94 4YZ -0.00000 -0.00000 0.00001 -0.00000 -0.00000 95 9 C 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 96 2S 0.00000 0.00002 0.00000 0.00000 -0.00053 97 2PX -0.00000 0.00007 0.00000 0.00000 -0.00101 98 2PY -0.00000 0.00002 0.00000 0.00000 -0.00177 99 2PZ 0.00000 0.00000 0.00003 -0.00000 -0.00000 100 3S -0.00000 0.00015 0.00000 -0.00000 0.00031 101 3PX -0.00003 0.00012 0.00000 -0.00000 -0.00022 102 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00097 103 3PZ -0.00000 0.00000 0.00025 -0.00006 -0.00000 104 4XX -0.00000 -0.00000 0.00000 0.00000 -0.00000 105 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00009 106 4ZZ 0.00000 -0.00000 0.00000 0.00000 0.00000 107 4XY -0.00000 0.00000 0.00000 0.00000 -0.00018 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 110 10 C 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 111 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 112 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00002 -0.00001 0.00000 0.00000 -0.00005 116 3PX 0.00001 0.00003 0.00000 -0.00000 -0.00003 117 3PY 0.00001 -0.00001 -0.00000 0.00000 0.00001 118 3PZ -0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX -0.00000 -0.00000 -0.00000 0.00000 0.00000 120 4YY -0.00000 0.00000 0.00000 -0.00000 -0.00000 121 4ZZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 122 4XY -0.00000 0.00000 -0.00000 0.00000 -0.00000 123 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 124 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 125 11 C 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 126 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 127 2PX 0.00000 -0.00001 -0.00000 -0.00000 0.00000 128 2PY -0.00000 0.00002 -0.00000 -0.00000 0.00000 129 2PZ 0.00000 0.00000 -0.00000 0.00002 0.00000 130 3S 0.00002 0.00004 -0.00000 -0.00000 0.00005 131 3PX 0.00001 -0.00013 -0.00000 -0.00000 0.00003 132 3PY -0.00000 0.00006 -0.00000 -0.00000 0.00009 133 3PZ -0.00000 0.00000 -0.00002 0.00023 0.00000 134 4XX 0.00000 0.00000 0.00000 0.00000 -0.00000 135 4YY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 136 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 137 4XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 138 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 139 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 140 12 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 141 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 143 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 144 14 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 145 2S -0.00000 -0.00001 -0.00000 0.00000 0.00022 146 15 H 1S 0.00000 0.00010 0.00000 0.00000 -0.00201 147 2S 0.00008 0.00040 -0.00000 0.00000 -0.00135 148 16 H 1S -0.00071 0.00427 -0.00000 -0.00000 0.00000 149 2S -0.00075 0.00097 -0.00000 -0.00000 0.00023 150 17 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 151 2S 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 152 18 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 153 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 154 19 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 155 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.32904 82 2PX 0.00000 0.42191 83 2PY 0.00000 0.00000 0.42300 84 2PZ 0.00000 0.00000 0.00000 0.32903 85 3S 0.21201 0.00000 0.00000 0.00000 0.24552 86 3PX 0.00000 0.07537 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.06892 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.12643 0.00000 89 4XX -0.00220 0.00000 0.00000 0.00000 -0.00209 90 4YY 0.00139 0.00000 0.00000 0.00000 0.00217 91 4ZZ -0.01143 0.00000 0.00000 0.00000 -0.00731 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 94 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 95 9 C 1S -0.00053 -0.00100 -0.00179 -0.00000 0.00029 96 2S 0.01079 0.01570 0.02656 0.00000 0.00827 97 2PX 0.01481 0.00525 0.03133 0.00000 0.01611 98 2PY 0.02762 0.03281 0.03266 0.00000 0.01621 99 2PZ 0.00000 0.00000 0.00000 0.02143 0.00000 100 3S 0.00751 0.00888 0.02424 0.00000 -0.00514 101 3PX 0.00817 -0.00078 0.00790 -0.00000 0.00938 102 3PY 0.01151 0.01552 0.00214 0.00000 0.00437 103 3PZ 0.00000 -0.00000 0.00000 0.03187 0.00000 104 4XX -0.00006 -0.00076 0.00075 -0.00000 -0.00089 105 4YY 0.00108 0.00189 -0.00141 0.00000 0.00182 106 4ZZ -0.00034 -0.00024 -0.00055 0.00000 -0.00054 107 4XY 0.00204 0.00030 0.00220 0.00000 0.00076 108 4XZ -0.00000 -0.00000 0.00000 0.00070 -0.00000 109 4YZ -0.00000 -0.00000 0.00000 0.00131 -0.00000 110 10 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 111 2S -0.00010 -0.00001 -0.00038 0.00000 -0.00031 112 2PX 0.00000 0.00001 0.00002 0.00000 -0.00027 113 2PY -0.00040 -0.00004 -0.00102 -0.00000 -0.00261 114 2PZ -0.00000 0.00000 -0.00000 -0.00003 0.00000 115 3S -0.00031 0.00019 -0.00306 -0.00000 0.00310 116 3PX 0.00029 0.00003 0.00093 0.00000 0.00017 117 3PY -0.00188 0.00046 -0.00338 -0.00000 -0.00420 118 3PZ -0.00000 0.00000 0.00000 -0.00095 -0.00000 119 4XX -0.00000 0.00000 -0.00001 0.00000 -0.00013 120 4YY 0.00004 0.00001 0.00020 0.00000 0.00037 121 4ZZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 122 4XY 0.00000 -0.00001 0.00002 0.00000 0.00003 123 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 124 4YZ -0.00000 -0.00000 -0.00000 0.00002 -0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00006 126 2S -0.00001 -0.00000 -0.00003 -0.00000 -0.00095 127 2PX -0.00001 0.00001 -0.00003 -0.00000 -0.00020 128 2PY -0.00003 -0.00003 -0.00006 0.00000 -0.00143 129 2PZ -0.00000 -0.00000 0.00000 -0.00004 -0.00000 130 3S -0.00085 0.00007 -0.00202 -0.00000 -0.00606 131 3PX -0.00043 -0.00000 -0.00054 -0.00000 -0.00154 132 3PY -0.00126 -0.00031 -0.00136 0.00000 -0.00517 133 3PZ -0.00000 -0.00000 0.00000 -0.00160 -0.00000 134 4XX 0.00000 0.00000 -0.00000 0.00000 0.00003 135 4YY -0.00000 -0.00000 0.00000 -0.00000 -0.00001 136 4ZZ 0.00000 -0.00000 0.00000 0.00000 0.00002 137 4XY -0.00000 0.00000 -0.00000 0.00000 -0.00000 138 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 139 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 141 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00012 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00009 143 2S 0.00015 0.00007 0.00046 0.00000 0.00116 144 14 H 1S -0.00019 -0.00058 -0.00016 -0.00000 -0.00383 145 2S -0.00308 -0.00854 -0.00200 -0.00000 -0.01257 146 15 H 1S 0.03158 0.01496 0.08457 0.00000 0.03774 147 2S 0.01316 0.00925 0.05483 0.00000 0.02092 148 16 H 1S -0.00020 -0.00067 -0.00008 -0.00000 -0.00394 149 2S -0.00323 -0.00976 -0.00127 -0.00000 -0.01393 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00001 0.00000 0.00000 0.00009 152 18 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 153 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 155 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 86 87 88 89 90 86 3PX 0.05112 87 3PY 0.00000 0.03888 88 3PZ 0.00000 0.00000 0.15104 89 4XX 0.00000 0.00000 0.00000 0.00111 90 4YY 0.00000 0.00000 0.00000 -0.00026 0.00156 91 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00002 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 C 1S -0.00069 -0.00063 -0.00000 -0.00001 -0.00008 96 2S 0.00616 0.01443 0.00000 -0.00009 0.00113 97 2PX -0.00137 0.00904 -0.00000 -0.00079 0.00240 98 2PY 0.01537 0.00124 0.00000 0.00025 -0.00128 99 2PZ -0.00000 0.00000 0.03203 -0.00000 0.00000 100 3S 0.00197 0.01441 -0.00000 0.00031 0.00053 101 3PX -0.00008 0.00318 -0.00000 -0.00059 0.00053 102 3PY 0.00932 -0.00106 0.00000 -0.00006 -0.00039 103 3PZ -0.00000 0.00000 0.05179 -0.00000 0.00000 104 4XX -0.00063 0.00009 -0.00000 0.00006 -0.00028 105 4YY 0.00079 -0.00062 0.00000 -0.00019 0.00014 106 4ZZ -0.00014 -0.00044 -0.00000 -0.00000 -0.00002 107 4XY -0.00009 0.00005 0.00000 -0.00000 -0.00008 108 4XZ -0.00000 0.00000 0.00044 0.00000 -0.00000 109 4YZ -0.00000 -0.00000 0.00092 -0.00000 -0.00000 110 10 C 1S 0.00002 -0.00004 -0.00000 0.00000 -0.00000 111 2S -0.00032 -0.00120 0.00000 -0.00000 0.00004 112 2PX 0.00048 -0.00047 0.00000 -0.00000 -0.00001 113 2PY -0.00095 -0.00094 -0.00000 -0.00001 0.00025 114 2PZ 0.00000 -0.00000 -0.00092 -0.00000 0.00000 115 3S -0.00032 -0.00349 0.00000 -0.00015 0.00043 116 3PX 0.00097 0.00024 0.00000 0.00000 -0.00005 117 3PY -0.00018 -0.00178 -0.00000 -0.00024 0.00082 118 3PZ 0.00000 -0.00000 -0.00443 -0.00000 0.00000 119 4XX 0.00000 -0.00019 0.00000 0.00000 -0.00000 120 4YY 0.00005 0.00064 0.00000 -0.00000 0.00000 121 4ZZ 0.00000 -0.00002 -0.00000 0.00000 -0.00000 122 4XY -0.00010 0.00003 0.00000 0.00000 -0.00000 123 4XZ -0.00000 -0.00000 -0.00003 0.00000 -0.00000 124 4YZ -0.00000 -0.00000 0.00023 0.00000 -0.00000 125 11 C 1S 0.00002 0.00009 0.00000 -0.00000 0.00000 126 2S -0.00025 -0.00109 -0.00000 0.00000 -0.00000 127 2PX 0.00005 -0.00076 -0.00000 0.00000 -0.00000 128 2PY -0.00062 -0.00022 0.00000 -0.00000 0.00000 129 2PZ 0.00000 0.00000 -0.00158 0.00000 -0.00000 130 3S -0.00030 -0.00482 -0.00000 0.00002 0.00001 131 3PX 0.00001 -0.00116 -0.00000 0.00002 -0.00004 132 3PY -0.00094 -0.00037 0.00000 -0.00004 0.00013 133 3PZ -0.00000 0.00000 -0.00817 0.00000 -0.00000 134 4XX 0.00003 -0.00002 0.00000 -0.00000 -0.00000 135 4YY -0.00007 0.00007 -0.00000 -0.00000 0.00000 136 4ZZ 0.00000 0.00002 0.00000 0.00000 -0.00000 137 4XY 0.00001 -0.00002 0.00000 -0.00000 0.00000 138 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 139 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 141 2S -0.00001 0.00013 -0.00000 -0.00000 0.00000 142 13 H 1S 0.00007 0.00014 0.00000 0.00000 -0.00000 143 2S 0.00076 0.00171 0.00000 0.00000 -0.00003 144 14 H 1S -0.00140 -0.00093 -0.00000 0.00010 -0.00003 145 2S -0.00769 -0.00293 -0.00000 0.00099 -0.00060 146 15 H 1S 0.00692 0.03775 0.00000 -0.00114 0.00510 147 2S 0.00589 0.03478 0.00000 -0.00221 0.00492 148 16 H 1S -0.00254 0.00012 -0.00000 0.00005 -0.00000 149 2S -0.01181 -0.00053 -0.00000 0.00003 0.00006 150 17 H 1S 0.00002 -0.00000 0.00000 0.00000 -0.00000 151 2S 0.00020 0.00001 0.00000 0.00000 -0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 155 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 91 92 93 94 95 91 4ZZ 0.00092 92 4XY -0.00000 0.00139 93 4XZ 0.00000 0.00000 0.00066 94 4YZ 0.00000 0.00000 0.00000 0.00031 95 9 C 1S 0.00000 -0.00018 0.00000 -0.00000 2.05259 96 2S -0.00034 0.00202 -0.00000 -0.00000 -0.01386 97 2PX -0.00033 0.00030 -0.00000 -0.00000 0.00000 98 2PY -0.00044 0.00199 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00078 0.00128 0.00000 100 3S -0.00053 0.00089 -0.00000 -0.00000 -0.03092 101 3PX -0.00027 -0.00001 -0.00000 -0.00000 0.00000 102 3PY -0.00025 0.00009 0.00000 -0.00000 0.00000 103 3PZ -0.00000 0.00000 0.00058 0.00083 0.00000 104 4XX 0.00000 0.00002 0.00000 -0.00000 -0.00164 105 4YY -0.00002 -0.00011 -0.00000 -0.00000 -0.00130 106 4ZZ 0.00002 -0.00004 -0.00000 0.00000 -0.00089 107 4XY -0.00004 0.00005 -0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00000 109 4YZ 0.00000 0.00000 -0.00006 -0.00000 -0.00000 110 10 C 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 111 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00052 112 2PX 0.00000 -0.00000 0.00000 -0.00000 -0.00043 113 2PY -0.00000 -0.00000 0.00000 -0.00000 -0.00230 114 2PZ -0.00000 -0.00000 0.00000 0.00002 -0.00000 115 3S -0.00000 -0.00000 -0.00000 0.00000 0.00027 116 3PX -0.00000 -0.00008 0.00000 -0.00000 -0.00035 117 3PY -0.00001 -0.00001 0.00000 -0.00000 -0.00098 118 3PZ 0.00000 -0.00000 0.00003 0.00017 -0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 120 4YY -0.00000 0.00000 0.00000 -0.00000 -0.00017 121 4ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 122 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 123 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 124 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 125 11 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 126 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 127 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00001 -0.00000 0.00000 0.00000 -0.00004 131 3PX 0.00001 0.00001 0.00000 0.00000 0.00007 132 3PY 0.00001 -0.00000 -0.00000 0.00000 -0.00010 133 3PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 134 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 135 4YY -0.00000 0.00000 -0.00000 0.00000 -0.00000 136 4ZZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 137 4XY -0.00000 0.00000 0.00000 -0.00000 -0.00000 138 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 139 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 140 12 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 141 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 142 13 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 143 2S -0.00000 0.00001 0.00000 -0.00000 0.00022 144 14 H 1S 0.00000 0.00003 0.00000 0.00000 -0.00202 145 2S 0.00008 0.00000 0.00000 0.00000 -0.00132 146 15 H 1S -0.00072 0.00237 -0.00000 0.00000 0.00000 147 2S -0.00078 0.00052 -0.00000 0.00000 0.00022 148 16 H 1S 0.00000 0.00006 0.00000 0.00000 -0.00000 149 2S 0.00009 0.00031 -0.00000 -0.00000 -0.00000 150 17 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 151 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 152 18 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 96 97 98 99 100 96 2S 0.32932 97 2PX 0.00000 0.42207 98 2PY 0.00000 0.00000 0.42053 99 2PZ 0.00000 0.00000 0.00000 0.33194 100 3S 0.20849 0.00000 0.00000 0.00000 0.22475 101 3PX 0.00000 0.06802 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.07668 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.12918 0.00000 104 4XX 0.00217 0.00000 0.00000 0.00000 0.00337 105 4YY -0.00304 0.00000 0.00000 0.00000 -0.00320 106 4ZZ -0.01135 0.00000 0.00000 0.00000 -0.00712 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 110 10 C 1S -0.00052 -0.00045 -0.00229 -0.00000 0.00031 111 2S 0.01063 0.00638 0.03556 0.00000 0.00735 112 2PX 0.00700 -0.00124 0.01915 0.00000 0.00291 113 2PY 0.03479 0.01808 0.06558 -0.00000 0.03008 114 2PZ 0.00000 0.00000 -0.00000 0.02065 0.00000 115 3S 0.00846 0.00879 0.02399 0.00000 -0.00440 116 3PX 0.00213 0.00164 0.01006 -0.00000 -0.00067 117 3PY 0.01850 0.00543 0.00736 0.00000 0.01718 118 3PZ 0.00000 -0.00000 0.00000 0.03057 0.00000 119 4XX -0.00050 -0.00006 -0.00106 -0.00000 -0.00076 120 4YY 0.00240 0.00201 -0.00014 -0.00000 0.00192 121 4ZZ -0.00034 -0.00016 -0.00060 0.00000 -0.00052 122 4XY 0.00117 0.00017 0.00197 0.00000 0.00060 123 4XZ -0.00000 0.00000 -0.00000 0.00036 -0.00000 124 4YZ 0.00000 -0.00000 -0.00000 0.00167 0.00000 125 11 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 126 2S -0.00009 -0.00020 -0.00017 -0.00000 -0.00029 127 2PX -0.00027 -0.00042 -0.00034 -0.00000 -0.00138 128 2PY -0.00010 -0.00012 -0.00013 0.00000 -0.00214 129 2PZ -0.00000 -0.00000 -0.00000 -0.00004 -0.00000 130 3S -0.00045 -0.00362 0.00118 -0.00000 0.00159 131 3PX -0.00206 -0.00407 -0.00201 -0.00000 -0.00352 132 3PY 0.00047 0.00065 0.00109 0.00000 -0.00173 133 3PZ -0.00000 -0.00000 0.00000 -0.00116 -0.00000 134 4XX 0.00000 0.00002 0.00002 0.00000 -0.00003 135 4YY 0.00001 0.00001 0.00001 0.00000 0.00009 136 4ZZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 137 4XY 0.00003 0.00006 0.00007 -0.00000 0.00020 138 4XZ 0.00000 0.00000 -0.00000 0.00002 0.00000 139 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 141 2S 0.00014 0.00018 0.00034 0.00000 0.00127 142 13 H 1S -0.00019 -0.00000 -0.00074 -0.00000 -0.00363 143 2S -0.00303 -0.00004 -0.01083 -0.00000 -0.01176 144 14 H 1S 0.03164 0.09811 0.00131 0.00000 0.03973 145 2S 0.01269 0.06349 0.00085 0.00000 0.02392 146 15 H 1S -0.00019 -0.00003 -0.00071 -0.00000 -0.00362 147 2S -0.00305 -0.00027 -0.01067 -0.00000 -0.01175 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 149 2S 0.00014 0.00030 0.00021 0.00000 0.00130 150 17 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 151 2S -0.00000 0.00000 -0.00000 0.00000 -0.00001 152 18 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 153 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 155 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 101 102 103 104 105 101 3PX 0.03852 102 3PY 0.00000 0.04966 103 3PZ 0.00000 0.00000 0.15697 104 4XX 0.00000 0.00000 0.00000 0.00186 105 4YY 0.00000 0.00000 0.00000 -0.00033 0.00125 106 4ZZ 0.00000 0.00000 0.00000 -0.00004 0.00011 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 109 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 110 10 C 1S -0.00003 -0.00117 -0.00000 0.00001 -0.00018 111 2S 0.00399 0.01559 0.00000 -0.00049 0.00237 112 2PX 0.00223 0.00930 -0.00000 -0.00006 0.00165 113 2PY 0.00347 0.00989 0.00000 -0.00079 -0.00029 114 2PZ -0.00000 0.00000 0.03063 -0.00000 -0.00000 115 3S 0.00592 0.00800 0.00000 -0.00165 0.00297 116 3PX 0.00421 0.00614 -0.00000 -0.00040 0.00075 117 3PY 0.00153 -0.00011 0.00000 -0.00076 -0.00010 118 3PZ -0.00000 0.00000 0.04889 -0.00000 -0.00000 119 4XX -0.00027 -0.00099 -0.00000 0.00003 -0.00009 120 4YY 0.00031 0.00023 -0.00000 -0.00014 0.00013 121 4ZZ -0.00015 -0.00039 -0.00000 0.00001 -0.00004 122 4XY 0.00018 0.00014 0.00000 -0.00000 -0.00016 123 4XZ -0.00000 -0.00000 0.00029 0.00000 0.00000 124 4YZ -0.00000 -0.00000 0.00112 0.00000 -0.00000 125 11 C 1S -0.00013 0.00007 -0.00000 -0.00000 0.00000 126 2S 0.00036 -0.00149 -0.00000 0.00002 -0.00001 127 2PX 0.00090 -0.00326 -0.00000 0.00009 -0.00002 128 2PY -0.00034 -0.00110 0.00000 0.00002 0.00000 129 2PZ 0.00000 0.00000 -0.00115 0.00000 -0.00000 130 3S -0.00302 0.00082 -0.00000 0.00020 -0.00011 131 3PX -0.00138 -0.00351 -0.00000 0.00044 -0.00017 132 3PY -0.00007 0.00012 0.00000 -0.00013 0.00006 133 3PZ -0.00000 0.00000 -0.00565 0.00000 -0.00000 134 4XX 0.00009 -0.00004 0.00000 -0.00000 0.00000 135 4YY -0.00003 0.00019 0.00000 -0.00000 0.00000 136 4ZZ -0.00003 -0.00001 -0.00000 -0.00000 0.00000 137 4XY 0.00011 0.00011 -0.00000 -0.00000 -0.00000 138 4XZ 0.00000 -0.00000 0.00023 0.00000 -0.00000 139 4YZ 0.00000 0.00000 -0.00005 -0.00000 -0.00000 140 12 H 1S 0.00002 0.00022 0.00000 -0.00000 -0.00000 141 2S 0.00030 0.00236 0.00000 -0.00002 0.00001 142 13 H 1S 0.00002 -0.00257 -0.00000 -0.00001 0.00011 143 2S 0.00002 -0.01124 -0.00000 -0.00025 0.00059 144 14 H 1S 0.04262 0.00057 0.00000 0.00735 -0.00127 145 2S 0.03836 0.00052 0.00000 0.00653 -0.00331 146 15 H 1S -0.00023 -0.00225 0.00000 -0.00001 0.00013 147 2S -0.00058 -0.01066 0.00000 -0.00044 0.00092 148 16 H 1S 0.00008 0.00016 0.00000 -0.00000 0.00000 149 2S 0.00094 0.00162 0.00000 -0.00003 0.00000 150 17 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 151 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 152 18 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 153 2S -0.00001 0.00000 -0.00000 -0.00000 0.00000 154 19 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 155 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 106 107 108 109 110 106 4ZZ 0.00091 107 4XY -0.00000 0.00110 108 4XZ 0.00000 0.00000 0.00025 109 4YZ 0.00000 0.00000 0.00000 0.00069 110 10 C 1S 0.00000 -0.00010 0.00000 -0.00000 2.05273 111 2S -0.00034 0.00120 -0.00000 0.00000 -0.01388 112 2PX -0.00009 0.00016 0.00000 -0.00000 0.00000 113 2PY -0.00068 0.00230 -0.00000 -0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00030 0.00168 0.00000 115 3S -0.00054 0.00038 -0.00000 0.00000 -0.03144 116 3PX -0.00003 -0.00000 -0.00000 0.00000 0.00000 117 3PY -0.00055 0.00012 -0.00000 -0.00000 0.00000 118 3PZ -0.00000 0.00000 0.00017 0.00117 0.00000 119 4XX 0.00001 -0.00000 0.00000 0.00000 -0.00142 120 4YY -0.00004 -0.00014 -0.00000 -0.00000 -0.00151 121 4ZZ 0.00002 -0.00002 -0.00000 0.00000 -0.00089 122 4XY -0.00002 -0.00002 -0.00000 0.00000 0.00000 123 4XZ 0.00000 -0.00000 -0.00000 -0.00005 -0.00000 124 4YZ -0.00000 -0.00000 0.00003 -0.00001 -0.00000 125 11 C 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 126 2S 0.00000 0.00002 0.00000 0.00000 -0.00055 127 2PX -0.00000 0.00010 0.00000 0.00000 -0.00280 128 2PY -0.00000 0.00002 0.00000 -0.00000 -0.00005 129 2PZ 0.00000 0.00000 0.00000 0.00002 -0.00000 130 3S -0.00000 0.00016 0.00000 0.00000 0.00071 131 3PX 0.00001 0.00014 0.00000 0.00000 -0.00137 132 3PY -0.00002 0.00005 -0.00000 -0.00000 0.00008 133 3PZ -0.00000 0.00000 0.00001 0.00019 -0.00000 134 4XX -0.00000 0.00000 0.00000 0.00000 -0.00026 135 4YY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 136 4ZZ 0.00000 -0.00000 0.00000 0.00000 0.00000 137 4XY -0.00000 0.00000 -0.00000 -0.00000 -0.00001 138 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 139 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 140 12 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 141 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00024 142 13 H 1S 0.00000 0.00001 -0.00000 -0.00000 -0.00200 143 2S 0.00008 0.00003 -0.00000 -0.00000 -0.00133 144 14 H 1S -0.00072 0.00024 0.00000 -0.00000 0.00000 145 2S -0.00079 0.00005 0.00000 -0.00000 0.00022 146 15 H 1S 0.00000 -0.00001 -0.00000 0.00000 -0.00000 147 2S 0.00008 -0.00010 -0.00000 0.00000 -0.00000 148 16 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 149 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 150 17 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 151 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 153 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2S 0.32927 112 2PX 0.00000 0.42235 113 2PY 0.00000 0.00000 0.42245 114 2PZ 0.00000 0.00000 0.00000 0.32860 115 3S 0.21276 0.00000 0.00000 0.00000 0.24304 116 3PX 0.00000 0.07549 0.00000 0.00000 0.00000 117 3PY 0.00000 0.00000 0.06850 0.00000 0.00000 118 3PZ 0.00000 0.00000 0.00000 0.12645 0.00000 119 4XX -0.00112 0.00000 0.00000 0.00000 -0.00087 120 4YY 0.00028 0.00000 0.00000 0.00000 0.00088 121 4ZZ -0.01143 0.00000 0.00000 0.00000 -0.00729 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 124 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 125 11 C 1S -0.00055 -0.00281 -0.00003 -0.00000 0.00036 126 2S 0.01130 0.04296 0.00068 0.00000 0.00784 127 2PX 0.04173 0.09727 0.00202 0.00000 0.03599 128 2PY 0.00060 0.00196 0.00114 0.00000 0.00130 129 2PZ 0.00000 0.00000 0.00000 0.02243 0.00000 130 3S 0.00413 0.02213 -0.00108 0.00000 -0.01585 131 3PX 0.01959 0.01675 0.00169 0.00000 0.01304 132 3PY 0.00017 -0.00162 0.00886 0.00000 0.00051 133 3PZ 0.00000 0.00000 0.00000 0.03296 0.00000 134 4XX 0.00345 0.00160 0.00016 0.00000 0.00393 135 4YY -0.00060 -0.00151 0.00003 -0.00000 -0.00229 136 4ZZ -0.00034 -0.00073 0.00000 0.00000 -0.00048 137 4XY 0.00013 0.00040 0.00187 0.00000 0.00001 138 4XZ 0.00000 0.00000 0.00000 0.00200 0.00000 139 4YZ -0.00000 -0.00000 0.00000 0.00002 -0.00000 140 12 H 1S -0.00021 -0.00054 -0.00022 -0.00000 -0.00416 141 2S -0.00339 -0.00793 -0.00341 -0.00000 -0.01459 142 13 H 1S 0.03156 0.03492 0.06465 0.00000 0.03751 143 2S 0.01311 0.02207 0.04206 0.00000 0.02042 144 14 H 1S -0.00019 -0.00041 -0.00031 -0.00000 -0.00390 145 2S -0.00308 -0.00628 -0.00421 -0.00000 -0.01286 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00009 147 2S 0.00015 0.00001 0.00053 0.00000 0.00113 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 149 2S -0.00000 -0.00001 0.00000 -0.00000 0.00017 150 17 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 151 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00004 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00005 154 19 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 155 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 117 118 119 120 116 3PX 0.05005 117 3PY 0.00000 0.03801 118 3PZ 0.00000 0.00000 0.15123 119 4XX 0.00000 0.00000 0.00000 0.00102 120 4YY 0.00000 0.00000 0.00000 -0.00019 0.00124 121 4ZZ 0.00000 0.00000 0.00000 0.00006 0.00001 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 C 1S -0.00125 -0.00009 -0.00000 -0.00026 0.00000 126 2S 0.02129 0.00019 0.00000 0.00350 -0.00062 127 2PX 0.01690 0.00098 0.00000 0.00225 -0.00156 128 2PY 0.00026 0.00378 0.00000 0.00026 0.00003 129 2PZ 0.00000 0.00000 0.03354 0.00000 -0.00000 130 3S 0.00407 -0.00110 0.00000 0.00321 -0.00158 131 3PX 0.00182 0.00079 0.00000 0.00091 -0.00169 132 3PY -0.00119 0.00840 0.00000 -0.00003 0.00000 133 3PZ 0.00000 0.00000 0.05372 0.00000 -0.00000 134 4XX 0.00072 0.00011 0.00000 -0.00000 -0.00001 135 4YY -0.00185 -0.00005 -0.00000 -0.00003 0.00003 136 4ZZ -0.00051 0.00001 -0.00000 -0.00006 0.00001 137 4XY 0.00003 0.00044 0.00000 -0.00002 0.00000 138 4XZ 0.00000 0.00000 0.00135 0.00000 0.00000 139 4YZ -0.00000 0.00000 0.00001 -0.00000 0.00000 140 12 H 1S -0.00235 -0.00031 -0.00000 0.00000 0.00002 141 2S -0.01010 -0.00275 -0.00000 -0.00038 0.00039 142 13 H 1S 0.01609 0.02884 0.00000 -0.00029 0.00239 143 2S 0.01413 0.02688 0.00000 -0.00039 0.00270 144 14 H 1S -0.00070 -0.00152 -0.00000 0.00006 -0.00003 145 2S -0.00503 -0.00542 -0.00000 0.00078 -0.00062 146 15 H 1S 0.00001 0.00021 0.00000 -0.00000 -0.00000 147 2S 0.00010 0.00244 0.00000 -0.00000 -0.00002 148 16 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 149 2S 0.00004 0.00012 0.00000 -0.00000 0.00000 150 17 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 151 2S -0.00011 0.00000 -0.00000 0.00000 0.00000 152 18 H 1S 0.00001 0.00000 0.00000 0.00000 -0.00000 153 2S 0.00007 0.00001 0.00000 0.00000 0.00000 154 19 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 155 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 4ZZ 0.00092 122 4XY 0.00000 0.00167 123 4XZ 0.00000 0.00000 0.00058 124 4YZ 0.00000 0.00000 -0.00000 0.00041 125 11 C 1S 0.00000 -0.00001 -0.00000 0.00000 2.05271 126 2S -0.00035 0.00012 0.00000 -0.00000 -0.01375 127 2PX -0.00081 0.00019 0.00000 -0.00000 0.00000 128 2PY -0.00002 0.00192 0.00000 0.00000 0.00000 129 2PZ 0.00000 0.00000 0.00209 0.00004 0.00000 130 3S -0.00041 0.00009 0.00000 -0.00000 -0.03255 131 3PX -0.00059 0.00002 0.00000 -0.00000 0.00000 132 3PY -0.00001 0.00059 0.00000 0.00000 0.00000 133 3PZ -0.00000 0.00000 0.00142 0.00004 0.00000 134 4XX -0.00006 -0.00003 0.00000 -0.00000 -0.00137 135 4YY 0.00001 -0.00001 -0.00000 0.00000 -0.00159 136 4ZZ 0.00002 -0.00000 0.00000 0.00000 -0.00089 137 4XY -0.00000 -0.00031 -0.00000 -0.00000 0.00000 138 4XZ 0.00000 0.00000 -0.00001 -0.00001 -0.00000 139 4YZ -0.00000 -0.00000 0.00001 -0.00000 -0.00000 140 12 H 1S 0.00000 0.00010 0.00000 0.00000 -0.00200 141 2S 0.00009 0.00040 -0.00000 0.00000 -0.00118 142 13 H 1S -0.00072 0.00425 -0.00000 -0.00000 0.00000 143 2S -0.00079 0.00093 -0.00000 -0.00000 0.00024 144 14 H 1S 0.00000 0.00007 0.00000 0.00000 -0.00000 145 2S 0.00008 0.00022 0.00000 0.00000 -0.00000 146 15 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 147 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 149 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 151 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 152 18 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 153 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 126 127 128 129 130 126 2S 0.32750 127 2PX 0.00000 0.42251 128 2PY 0.00000 0.00000 0.42051 129 2PZ 0.00000 0.00000 0.00000 0.33644 130 3S 0.21877 0.00000 0.00000 0.00000 0.28754 131 3PX 0.00000 0.07884 0.00000 0.00000 0.00000 132 3PY 0.00000 0.00000 0.08347 0.00000 0.00000 133 3PZ 0.00000 0.00000 0.00000 0.13145 0.00000 134 4XX -0.00171 0.00000 0.00000 0.00000 -0.00271 135 4YY 0.00119 0.00000 0.00000 0.00000 0.00303 136 4ZZ -0.01139 0.00000 0.00000 0.00000 -0.00766 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 139 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 140 12 H 1S 0.03146 0.01462 0.08540 0.00000 0.03817 141 2S 0.01164 0.00990 0.05403 0.00000 0.02001 142 13 H 1S -0.00021 -0.00066 -0.00008 -0.00000 -0.00353 143 2S -0.00337 -0.00884 -0.00120 -0.00000 -0.01066 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 145 2S 0.00014 0.00044 0.00006 0.00000 0.00126 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 147 2S -0.00000 0.00000 0.00001 0.00000 0.00026 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 149 2S 0.00015 0.00009 0.00049 0.00000 0.00178 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00011 151 2S 0.00010 0.00028 0.00019 0.00000 0.00208 152 18 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 153 2S 0.00013 0.00025 -0.00012 0.00000 0.00081 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 155 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 131 132 133 134 135 131 3PX 0.06260 132 3PY 0.00000 0.06539 133 3PZ 0.00000 0.00000 0.15960 134 4XX 0.00000 0.00000 0.00000 0.00102 135 4YY 0.00000 0.00000 0.00000 -0.00024 0.00158 136 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00002 137 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00533 0.03794 0.00000 -0.00111 0.00520 141 2S 0.00412 0.03178 0.00000 -0.00243 0.00524 142 13 H 1S -0.00164 -0.00019 -0.00000 0.00005 -0.00000 143 2S -0.00838 -0.00142 -0.00000 0.00010 0.00004 144 14 H 1S 0.00027 -0.00003 0.00000 -0.00000 -0.00000 145 2S 0.00281 -0.00029 0.00000 -0.00000 -0.00001 146 15 H 1S 0.00000 0.00001 0.00000 -0.00000 0.00000 147 2S 0.00011 0.00041 0.00000 -0.00000 0.00000 148 16 H 1S 0.00007 0.00018 0.00000 0.00000 -0.00000 149 2S 0.00084 0.00265 0.00000 0.00000 -0.00002 150 17 H 1S 0.00006 0.00013 0.00000 -0.00000 0.00000 151 2S 0.00170 0.00177 0.00000 -0.00001 0.00000 152 18 H 1S 0.00095 -0.00042 0.00000 -0.00000 -0.00000 153 2S 0.00411 -0.00148 0.00000 -0.00003 0.00001 154 19 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 155 2S -0.00000 0.00000 0.00001 -0.00000 0.00000 136 137 138 139 140 136 4ZZ 0.00092 137 4XY -0.00000 0.00144 138 4XZ 0.00000 0.00000 0.00064 139 4YZ 0.00000 0.00000 0.00000 0.00029 140 12 H 1S -0.00072 0.00236 -0.00000 0.00000 0.21893 141 2S -0.00074 0.00052 -0.00000 0.00000 0.11412 142 13 H 1S 0.00000 0.00007 0.00000 0.00000 -0.00002 143 2S 0.00008 0.00031 -0.00000 -0.00000 -0.00092 144 14 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 145 2S -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 146 15 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 147 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 148 16 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 149 2S -0.00000 0.00001 0.00000 -0.00000 -0.00000 150 17 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 151 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 152 18 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00002 153 2S -0.00000 0.00001 -0.00000 0.00000 0.00047 154 19 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 141 142 143 144 145 141 2S 0.16239 142 13 H 1S -0.00084 0.21754 143 2S -0.00386 0.11335 0.15598 144 14 H 1S -0.00000 -0.00001 -0.00081 0.21731 145 2S -0.00017 -0.00080 -0.00384 0.11346 0.15693 146 15 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00081 147 2S 0.00002 -0.00000 -0.00019 -0.00082 -0.00388 148 16 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 149 2S -0.00017 0.00000 0.00002 -0.00000 -0.00018 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S -0.00004 0.00000 0.00000 -0.00000 -0.00000 152 18 H 1S 0.00053 0.00000 0.00000 0.00000 0.00000 153 2S 0.00382 0.00000 0.00001 -0.00000 -0.00000 154 19 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 155 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 146 147 148 149 150 146 15 H 1S 0.21745 147 2S 0.11325 0.15573 148 16 H 1S -0.00001 -0.00089 0.21785 149 2S -0.00083 -0.00397 0.11437 0.16319 150 17 H 1S -0.00000 -0.00000 -0.00000 0.00073 0.21856 151 2S -0.00000 -0.00001 0.00071 0.00657 0.11763 152 18 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00000 0.00001 0.00050 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00002 151 152 153 154 155 151 2S 0.17320 152 18 H 1S 0.00050 0.21812 153 2S 0.00584 0.11431 0.16081 154 19 H 1S 0.00000 -0.00000 -0.00014 0.21125 155 2S 0.00011 -0.00024 -0.00012 0.10839 0.14537 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.67775 3 2PX 0.69744 4 2PY 0.72344 5 2PZ 0.71355 6 3S 0.64137 7 3PX 0.29392 8 3PY 0.36628 9 3PZ 0.35570 10 4XX -0.00162 11 4YY 0.00523 12 4ZZ 0.00410 13 4XY 0.00704 14 4XZ 0.00723 15 4YZ 0.00689 16 2 H 1S 0.52614 17 2S 0.31888 18 3 H 1S 0.52328 19 2S 0.31951 20 4 C 1S 1.99184 21 2S 0.70826 22 2PX 0.72995 23 2PY 0.75945 24 2PZ 0.56075 25 3S 0.51775 26 3PX 0.19112 27 3PY 0.20883 28 3PZ 0.41735 29 4XX 0.00231 30 4YY 0.00930 31 4ZZ -0.02455 32 4XY 0.01313 33 4XZ 0.00485 34 4YZ 0.00350 35 5 C 1S 1.99185 36 2S 0.70958 37 2PX 0.73330 38 2PY 0.75824 39 2PZ 0.57749 40 3S 0.50573 41 3PX 0.24526 42 3PY 0.19636 43 3PZ 0.44230 44 4XX 0.00411 45 4YY 0.00876 46 4ZZ -0.02455 47 4XY 0.01264 48 4XZ 0.00508 49 4YZ 0.00342 50 6 C 1S 1.99191 51 2S 0.71541 52 2PX 0.74686 53 2PY 0.76703 54 2PZ 0.56712 55 3S 0.45278 56 3PX 0.12101 57 3PY 0.06329 58 3PZ 0.38947 59 4XX 0.00413 60 4YY 0.00110 61 4ZZ -0.02349 62 4XY 0.01320 63 4XZ 0.00616 64 4YZ 0.00600 65 7 C 1S 1.99190 66 2S 0.71020 67 2PX 0.76168 68 2PY 0.74656 69 2PZ 0.56771 70 3S 0.52894 71 3PX 0.20878 72 3PY 0.23244 73 3PZ 0.44063 74 4XX 0.00416 75 4YY 0.00745 76 4ZZ -0.02447 77 4XY 0.01457 78 4XZ 0.00471 79 4YZ 0.00321 80 8 C 1S 1.99190 81 2S 0.71077 82 2PX 0.76093 83 2PY 0.75270 84 2PZ 0.56307 85 3S 0.51581 86 3PX 0.18329 87 3PY 0.21349 88 3PZ 0.42714 89 4XX 0.00162 90 4YY 0.01145 91 4ZZ -0.02447 92 4XY 0.01259 93 4XZ 0.00570 94 4YZ 0.00262 95 9 C 1S 1.99188 96 2S 0.71065 97 2PX 0.75001 98 2PY 0.76039 99 2PZ 0.56612 100 3S 0.51353 101 3PX 0.22277 102 3PY 0.17578 103 3PZ 0.43043 104 4XX 0.01450 105 4YY 0.00032 106 4ZZ -0.02429 107 4XY 0.01086 108 4XZ 0.00205 109 4YZ 0.00599 110 10 C 1S 1.99189 111 2S 0.71095 112 2PX 0.75885 113 2PY 0.75426 114 2PZ 0.56251 115 3S 0.51661 116 3PX 0.19711 117 3PY 0.19963 118 3PZ 0.42815 119 4XX 0.00361 120 4YY 0.00764 121 4ZZ -0.02446 122 4XY 0.01440 123 4XZ 0.00491 124 4YZ 0.00349 125 11 C 1S 1.99189 126 2S 0.70870 127 2PX 0.76112 128 2PY 0.74788 129 2PZ 0.57096 130 3S 0.52438 131 3PX 0.20035 132 3PY 0.23785 133 3PZ 0.43189 134 4XX 0.00213 135 4YY 0.01123 136 4ZZ -0.02445 137 4XY 0.01292 138 4XZ 0.00548 139 4YZ 0.00240 140 12 H 1S 0.53559 141 2S 0.33885 142 13 H 1S 0.53381 143 2S 0.33813 144 14 H 1S 0.53347 145 2S 0.33882 146 15 H 1S 0.53362 147 2S 0.33803 148 16 H 1S 0.53400 149 2S 0.34026 150 17 H 1S 0.53453 151 2S 0.34817 152 18 H 1S 0.53449 153 2S 0.33976 154 19 H 1S 0.52328 155 2S 0.31951 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096188 0.373614 0.367325 0.360683 -0.011111 0.004241 2 H 0.373614 0.556740 -0.027871 -0.036872 -0.004813 0.000166 3 H 0.367325 -0.027871 0.573418 -0.030666 -0.001667 -0.000104 4 C 0.360683 -0.036872 -0.030666 4.924458 0.631309 -0.018020 5 C -0.011111 -0.004813 -0.001667 0.631309 4.963724 0.398270 6 C 0.004241 0.000166 -0.000104 -0.018020 0.398270 4.590319 7 C -0.000199 -0.000007 0.000004 0.007584 -0.042399 0.505821 8 C 0.000002 -0.000000 -0.000000 -0.000323 0.006321 -0.010102 9 C 0.000000 -0.000000 -0.000000 0.000024 0.000420 -0.034047 10 C -0.000003 0.000000 -0.000000 0.000135 0.007148 -0.010065 11 C 0.000268 0.000014 0.000002 -0.015863 -0.064243 0.527806 12 H -0.000076 0.000004 0.000002 0.005342 -0.014234 -0.037187 13 H -0.000000 0.000000 0.000000 0.000003 -0.000181 0.003205 14 H -0.000000 0.000000 -0.000000 -0.000000 0.000005 0.000676 15 H -0.000000 -0.000000 0.000000 0.000002 -0.000161 0.003333 16 H -0.000015 0.000002 0.000000 0.000273 -0.010411 -0.045007 17 H -0.010652 0.007405 0.000128 -0.061738 0.352144 -0.042609 18 H -0.057429 0.004514 -0.000499 0.358169 -0.038899 -0.014607 19 H 0.367325 -0.027871 -0.037280 -0.030666 -0.001667 -0.000104 7 8 9 10 11 12 1 C -0.000199 0.000002 0.000000 -0.000003 0.000268 -0.000076 2 H -0.000007 -0.000000 -0.000000 0.000000 0.000014 0.000004 3 H 0.000004 -0.000000 -0.000000 -0.000000 0.000002 0.000002 4 C 0.007584 -0.000323 0.000024 0.000135 -0.015863 0.005342 5 C -0.042399 0.006321 0.000420 0.007148 -0.064243 -0.014234 6 C 0.505821 -0.010102 -0.034047 -0.010065 0.527806 -0.037187 7 C 5.051855 0.503964 -0.034371 -0.047425 -0.062283 0.006663 8 C 0.503964 4.876157 0.548948 -0.024891 -0.043572 0.000242 9 C -0.034371 0.548948 4.861085 0.543129 -0.036097 0.004906 10 C -0.047425 -0.024891 0.543129 4.872356 0.519431 -0.049087 11 C -0.062283 -0.043572 -0.036097 0.519431 5.026618 0.349534 12 H 0.006663 0.000242 0.004906 -0.049087 0.349534 0.609545 13 H 0.000891 0.004589 -0.043206 0.356971 -0.039303 -0.005634 14 H 0.004683 -0.043099 0.358576 -0.043117 0.004737 -0.000180 15 H -0.039062 0.357041 -0.043220 0.004641 0.000813 0.000017 16 H 0.353177 -0.047005 0.004831 0.000339 0.006332 -0.000177 17 H -0.010503 0.000338 -0.000008 -0.000155 0.006424 -0.000044 18 H 0.000079 0.000009 -0.000007 0.000134 0.004090 0.004803 19 H 0.000004 -0.000000 -0.000000 -0.000000 0.000002 0.000002 13 14 15 16 17 18 1 C -0.000000 -0.000000 -0.000000 -0.000015 -0.010652 -0.057429 2 H 0.000000 0.000000 -0.000000 0.000002 0.007405 0.004514 3 H 0.000000 -0.000000 0.000000 0.000000 0.000128 -0.000499 4 C 0.000003 -0.000000 0.000002 0.000273 -0.061738 0.358169 5 C -0.000181 0.000005 -0.000161 -0.010411 0.352144 -0.038899 6 C 0.003205 0.000676 0.003333 -0.045007 -0.042609 -0.014607 7 C 0.000891 0.004683 -0.039062 0.353177 -0.010503 0.000079 8 C 0.004589 -0.043099 0.357041 -0.047005 0.000338 0.000009 9 C -0.043206 0.358576 -0.043220 0.004831 -0.000008 -0.000007 10 C 0.356971 -0.043117 0.004641 0.000339 -0.000155 0.000134 11 C -0.039303 0.004737 0.000813 0.006332 0.006424 0.004090 12 H -0.005634 -0.000180 0.000017 -0.000177 -0.000044 0.004803 13 H 0.600230 -0.005462 -0.000191 0.000018 0.000003 0.000006 14 H -0.005462 0.601168 -0.005513 -0.000181 -0.000000 -0.000000 15 H -0.000191 -0.005513 0.599667 -0.005703 -0.000009 0.000000 16 H 0.000018 -0.000181 -0.005703 0.609784 0.008001 0.000007 17 H 0.000003 -0.000000 -0.000009 0.008001 0.627018 0.006835 18 H 0.000006 -0.000000 0.000000 0.000007 0.006835 0.607543 19 H 0.000000 -0.000000 0.000000 0.000000 0.000128 -0.000499 19 1 C 0.367325 2 H -0.027871 3 H -0.037280 4 C -0.030666 5 C -0.001667 6 C -0.000104 7 C 0.000004 8 C -0.000000 9 C -0.000000 10 C -0.000000 11 C 0.000002 12 H 0.000002 13 H 0.000000 14 H -0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000128 18 H -0.000499 19 H 0.573418 Mulliken charges: 1 1 C -0.490162 2 H 0.154976 3 H 0.157208 4 C -0.093835 5 C -0.169556 6 C 0.178014 7 C -0.198475 8 C -0.128620 9 C -0.130965 10 C -0.129541 11 C -0.184710 12 H 0.125558 13 H 0.128061 14 H 0.127707 15 H 0.128347 16 H 0.125738 17 H 0.117296 18 H 0.125751 19 H 0.157208 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020770 4 C 0.031916 5 C -0.052260 6 C 0.178014 7 C -0.072737 8 C -0.000273 9 C -0.003257 10 C -0.001480 11 C -0.059153 Electronic spatial extent (au): = 1551.5410 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3481 Y= -0.2224 Z= 0.0000 Tot= 0.4131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5878 YY= -48.3502 ZZ= -57.7283 XY= -0.7308 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6343 YY= 2.8719 ZZ= -6.5062 XY= -0.7308 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1368 YYY= 1.3787 ZZZ= 0.0000 XYY= -0.8575 XXY= -1.6892 XXZ= 0.0000 XZZ= 4.1198 YZZ= -1.6527 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1528.5863 YYYY= -422.3098 ZZZZ= -66.4567 XXXY= 164.6245 XXXZ= 0.0000 YYYX= 170.3944 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -320.4674 XXZZ= -294.7026 YYZZ= -91.1610 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 60.1195 N-N= 3.870696025427D+02 E-N=-1.581308276825D+03 KE= 3.454812196701D+02 Symmetry A' KE= 3.350212929341D+02 Symmetry A" KE= 1.045992673598D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.194340 15.880910 2 O -10.188458 15.879687 3 O -10.186570 15.876042 4 O -10.186092 15.876056 5 O -10.185268 15.884307 6 O -10.184856 15.882891 7 O -10.184618 15.883316 8 O -10.183931 15.881608 9 O -10.183292 15.882231 10 O -0.851358 1.484331 11 O -0.794261 1.501873 12 O -0.745142 1.533706 13 O -0.739289 1.592306 14 O -0.676556 1.526104 15 O -0.608000 1.403089 16 O -0.592380 1.501818 17 O -0.546396 1.281466 18 O -0.511478 0.995916 19 O -0.463686 1.303585 20 O -0.451685 1.318821 21 O -0.433584 1.243495 22 O -0.415613 1.224271 23 O -0.411192 0.942353 24 O -0.401648 1.333161 25 O -0.382225 1.264296 26 O -0.365666 0.928407 27 O -0.356055 1.224405 28 O -0.337554 1.481393 29 O -0.332088 1.369561 30 O -0.288085 1.049641 31 O -0.246012 1.118971 32 O -0.212665 1.190591 33 V -0.024800 1.321402 34 V 0.005343 1.354431 35 V 0.067659 1.464302 36 V 0.097303 0.959570 37 V 0.109197 0.919815 38 V 0.117503 0.970865 39 V 0.144704 1.088877 40 V 0.157496 0.969234 41 V 0.170023 1.101447 42 V 0.172753 0.947290 43 V 0.176279 1.142813 44 V 0.180220 1.652205 45 V 0.199779 1.196226 46 V 0.232928 1.293514 47 V 0.254414 1.889176 48 V 0.283437 1.506578 49 V 0.309204 1.518502 50 V 0.317514 1.590958 51 V 0.342324 1.679081 52 V 0.378054 1.744504 53 V 0.446901 1.615910 54 V 0.458186 1.696142 55 V 0.517976 1.963563 56 V 0.522587 2.080630 57 V 0.542967 1.905019 58 V 0.555479 2.395472 59 V 0.568597 1.960176 60 V 0.576933 1.973358 61 V 0.587420 2.088159 62 V 0.589404 2.307761 63 V 0.589723 1.982312 64 V 0.601988 1.990467 65 V 0.603811 2.292473 66 V 0.620688 2.069226 67 V 0.626244 2.039680 68 V 0.630978 2.166064 69 V 0.647893 2.145983 70 V 0.665491 2.145999 71 V 0.702381 2.236373 72 V 0.722270 2.033520 73 V 0.733906 2.188585 74 V 0.771274 2.499957 75 V 0.783995 2.216761 76 V 0.835990 2.724547 77 V 0.838151 2.915083 78 V 0.843932 2.650905 79 V 0.854449 2.650672 80 V 0.871353 2.548902 81 V 0.878616 2.520309 82 V 0.908759 2.521524 83 V 0.914801 2.526126 84 V 0.935935 2.653932 85 V 0.945932 2.658227 86 V 0.954653 2.687456 87 V 0.966368 2.658540 88 V 0.984205 2.408335 89 V 1.024643 2.573285 90 V 1.052465 2.132830 91 V 1.077617 2.173189 92 V 1.141382 2.331293 93 V 1.176924 2.419383 94 V 1.191031 2.379287 95 V 1.222011 2.402833 96 V 1.258989 2.393046 97 V 1.310256 2.481596 98 V 1.315668 2.462541 99 V 1.371538 2.433406 100 V 1.412448 2.554242 101 V 1.442250 2.597044 102 V 1.449945 2.586637 103 V 1.466797 2.557038 104 V 1.489089 2.664510 105 V 1.497537 2.672458 106 V 1.518655 2.691806 107 V 1.539727 2.709537 108 V 1.618388 2.798137 109 V 1.759059 2.951607 110 V 1.789890 3.188870 111 V 1.800726 3.119312 112 V 1.832091 3.180684 113 V 1.883895 3.009780 114 V 1.895546 3.160648 115 V 1.904711 3.268570 116 V 1.942792 3.313797 117 V 1.984261 3.496799 118 V 2.008515 3.462931 119 V 2.019757 3.210366 120 V 2.053610 3.615128 121 V 2.104489 3.553214 122 V 2.145559 3.329166 123 V 2.149644 3.570275 124 V 2.171063 3.560344 125 V 2.205449 3.444046 126 V 2.209848 3.585519 127 V 2.276450 3.516189 128 V 2.289768 3.717476 129 V 2.302671 3.585775 130 V 2.316906 3.565966 131 V 2.347011 3.790793 132 V 2.381102 3.647255 133 V 2.500845 3.928210 134 V 2.520793 3.784433 135 V 2.592406 4.010046 136 V 2.608170 4.315513 137 V 2.658343 4.449074 138 V 2.665031 3.937927 139 V 2.704753 4.293745 140 V 2.755511 4.543250 141 V 2.768920 4.548159 142 V 2.826936 4.479989 143 V 2.892112 4.792326 144 V 2.988868 4.736201 145 V 3.184645 5.099740 146 V 3.424319 5.255137 147 V 4.082466 10.186360 148 V 4.103542 10.201222 149 V 4.121584 10.190938 150 V 4.147163 10.215985 151 V 4.226625 10.140444 152 V 4.333561 10.134729 153 V 4.352615 10.151760 154 V 4.458754 10.138112 155 V 4.721943 10.394997 Total kinetic energy from orbitals= 3.454812196701D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C9H10 benzylic Storage needed: 73332 in NPA, 96941 in NBO ( 104855605 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.05324 2 C 1 S Val( 2S) 1.10479 -0.25621 3 C 1 S Ryd( 3S) 0.00033 1.29041 4 C 1 S Ryd( 4S) 0.00001 4.18809 5 C 1 px Val( 2p) 1.09655 -0.07167 6 C 1 px Ryd( 3p) 0.00087 0.53409 7 C 1 py Val( 2p) 1.25098 -0.08416 8 C 1 py Ryd( 3p) 0.00262 0.66047 9 C 1 pz Val( 2p) 1.23966 -0.08481 10 C 1 pz Ryd( 3p) 0.00015 0.62160 11 C 1 dxy Ryd( 3d) 0.00058 2.03701 12 C 1 dxz Ryd( 3d) 0.00065 1.91780 13 C 1 dyz Ryd( 3d) 0.00076 2.03469 14 C 1 dx2y2 Ryd( 3d) 0.00070 2.20724 15 C 1 dz2 Ryd( 3d) 0.00064 2.11851 16 H 2 S Val( 1S) 0.76616 0.08594 17 H 2 S Ryd( 2S) 0.00099 0.65951 18 H 3 S Val( 1S) 0.75898 0.08211 19 H 3 S Ryd( 2S) 0.00110 0.64797 20 C 4 S Cor( 1S) 1.99907 -10.04439 21 C 4 S Val( 2S) 0.96406 -0.17256 22 C 4 S Ryd( 3S) 0.00099 1.10720 23 C 4 S Ryd( 4S) 0.00004 4.07745 24 C 4 px Val( 2p) 1.05848 -0.03183 25 C 4 px Ryd( 3p) 0.00311 0.88598 26 C 4 py Val( 2p) 1.16678 -0.03404 27 C 4 py Ryd( 3p) 0.00320 0.84965 28 C 4 pz Val( 2p) 0.98141 -0.09586 29 C 4 pz Ryd( 3p) 0.00187 0.61979 30 C 4 dxy Ryd( 3d) 0.00091 2.37346 31 C 4 dxz Ryd( 3d) 0.00044 1.90106 32 C 4 dyz Ryd( 3d) 0.00050 1.86091 33 C 4 dx2y2 Ryd( 3d) 0.00065 2.38285 34 C 4 dz2 Ryd( 3d) 0.00044 2.22669 35 C 5 S Cor( 1S) 1.99903 -10.03442 36 C 5 S Val( 2S) 0.95088 -0.15215 37 C 5 S Ryd( 3S) 0.00116 1.16524 38 C 5 S Ryd( 4S) 0.00004 4.03805 39 C 5 px Val( 2p) 1.07150 -0.02392 40 C 5 px Ryd( 3p) 0.00373 0.84746 41 C 5 py Val( 2p) 1.17934 -0.04890 42 C 5 py Ryd( 3p) 0.00513 1.06476 43 C 5 pz Val( 2p) 1.02422 -0.09513 44 C 5 pz Ryd( 3p) 0.00061 0.63098 45 C 5 dxy Ryd( 3d) 0.00077 2.46722 46 C 5 dxz Ryd( 3d) 0.00046 1.90928 47 C 5 dyz Ryd( 3d) 0.00049 1.85827 48 C 5 dx2y2 Ryd( 3d) 0.00071 2.38582 49 C 5 dz2 Ryd( 3d) 0.00044 2.28600 50 C 6 S Cor( 1S) 1.99901 -10.04137 51 C 6 S Val( 2S) 0.88086 -0.12456 52 C 6 S Ryd( 3S) 0.00038 1.10217 53 C 6 S Ryd( 4S) 0.00006 4.15163 54 C 6 px Val( 2p) 1.07959 -0.03529 55 C 6 px Ryd( 3p) 0.00509 1.20362 56 C 6 py Val( 2p) 1.09620 -0.04034 57 C 6 py Ryd( 3p) 0.00614 1.12290 58 C 6 pz Val( 2p) 0.99787 -0.08804 59 C 6 pz Ryd( 3p) 0.00041 0.70345 60 C 6 dxy Ryd( 3d) 0.00069 2.51607 61 C 6 dxz Ryd( 3d) 0.00063 1.91326 62 C 6 dyz Ryd( 3d) 0.00054 1.93182 63 C 6 dx2y2 Ryd( 3d) 0.00072 2.46589 64 C 6 dz2 Ryd( 3d) 0.00034 2.34537 65 C 7 S Cor( 1S) 1.99906 -10.03548 66 C 7 S Val( 2S) 0.95102 -0.15422 67 C 7 S Ryd( 3S) 0.00055 1.23755 68 C 7 S Ryd( 4S) 0.00005 4.01716 69 C 7 px Val( 2p) 1.11231 -0.03643 70 C 7 px Ryd( 3p) 0.00396 0.92411 71 C 7 py Val( 2p) 1.13850 -0.03695 72 C 7 py Ryd( 3p) 0.00461 0.98622 73 C 7 pz Val( 2p) 1.00244 -0.09650 74 C 7 pz Ryd( 3p) 0.00056 0.63117 75 C 7 dxy Ryd( 3d) 0.00089 2.39843 76 C 7 dxz Ryd( 3d) 0.00046 1.90011 77 C 7 dyz Ryd( 3d) 0.00035 1.86488 78 C 7 dx2y2 Ryd( 3d) 0.00062 2.43319 79 C 7 dz2 Ryd( 3d) 0.00043 2.30843 80 C 8 S Cor( 1S) 1.99910 -10.03821 81 C 8 S Val( 2S) 0.95984 -0.16136 82 C 8 S Ryd( 3S) 0.00058 1.28798 83 C 8 S Ryd( 4S) 0.00003 3.93908 84 C 8 px Val( 2p) 1.08411 -0.02986 85 C 8 px Ryd( 3p) 0.00463 0.76143 86 C 8 py Val( 2p) 1.17769 -0.04512 87 C 8 py Ryd( 3p) 0.00519 1.07386 88 C 8 pz Val( 2p) 0.99685 -0.09527 89 C 8 pz Ryd( 3p) 0.00057 0.62752 90 C 8 dxy Ryd( 3d) 0.00074 2.38903 91 C 8 dxz Ryd( 3d) 0.00052 1.93160 92 C 8 dyz Ryd( 3d) 0.00035 1.82649 93 C 8 dx2y2 Ryd( 3d) 0.00076 2.39354 94 C 8 dz2 Ryd( 3d) 0.00043 2.29223 95 C 9 S Cor( 1S) 1.99909 -10.03861 96 C 9 S Val( 2S) 0.96261 -0.16337 97 C 9 S Ryd( 3S) 0.00052 1.26758 98 C 9 S Ryd( 4S) 0.00003 3.95393 99 C 9 px Val( 2p) 1.19431 -0.04666 100 C 9 px Ryd( 3p) 0.00506 1.12477 101 C 9 py Val( 2p) 1.06371 -0.02822 102 C 9 py Ryd( 3p) 0.00441 0.70068 103 C 9 pz Val( 2p) 1.00348 -0.09569 104 C 9 pz Ryd( 3p) 0.00080 0.62803 105 C 9 dxy Ryd( 3d) 0.00063 2.40097 106 C 9 dxz Ryd( 3d) 0.00032 1.80776 107 C 9 dyz Ryd( 3d) 0.00051 1.94868 108 C 9 dx2y2 Ryd( 3d) 0.00088 2.37575 109 C 9 dz2 Ryd( 3d) 0.00043 2.28416 110 C 10 S Cor( 1S) 1.99910 -10.03908 111 C 10 S Val( 2S) 0.96024 -0.16200 112 C 10 S Ryd( 3S) 0.00060 1.27847 113 C 10 S Ryd( 4S) 0.00003 3.94876 114 C 10 px Val( 2p) 1.11055 -0.03365 115 C 10 px Ryd( 3p) 0.00475 0.84908 116 C 10 py Val( 2p) 1.15006 -0.04154 117 C 10 py Ryd( 3p) 0.00507 0.98879 118 C 10 pz Val( 2p) 0.99665 -0.09565 119 C 10 pz Ryd( 3p) 0.00055 0.62769 120 C 10 dxy Ryd( 3d) 0.00086 2.38286 121 C 10 dxz Ryd( 3d) 0.00050 1.90294 122 C 10 dyz Ryd( 3d) 0.00039 1.85438 123 C 10 dx2y2 Ryd( 3d) 0.00064 2.40007 124 C 10 dz2 Ryd( 3d) 0.00043 2.28626 125 C 11 S Cor( 1S) 1.99905 -10.03542 126 C 11 S Val( 2S) 0.94825 -0.15140 127 C 11 S Ryd( 3S) 0.00055 1.23954 128 C 11 S Ryd( 4S) 0.00005 4.01823 129 C 11 px Val( 2p) 1.08389 -0.03073 130 C 11 px Ryd( 3p) 0.00348 0.84768 131 C 11 py Val( 2p) 1.16994 -0.03958 132 C 11 py Ryd( 3p) 0.00477 1.09110 133 C 11 pz Val( 2p) 0.99968 -0.09589 134 C 11 pz Ryd( 3p) 0.00046 0.63527 135 C 11 dxy Ryd( 3d) 0.00078 2.40037 136 C 11 dxz Ryd( 3d) 0.00049 1.93217 137 C 11 dyz Ryd( 3d) 0.00031 1.83516 138 C 11 dx2y2 Ryd( 3d) 0.00073 2.44377 139 C 11 dz2 Ryd( 3d) 0.00043 2.31937 140 H 12 S Val( 1S) 0.76958 0.09582 141 H 12 S Ryd( 2S) 0.00098 0.63206 142 H 13 S Val( 1S) 0.76367 0.09833 143 H 13 S Ryd( 2S) 0.00086 0.56931 144 H 14 S Val( 1S) 0.76409 0.09880 145 H 14 S Ryd( 2S) 0.00083 0.56855 146 H 15 S Val( 1S) 0.76329 0.09855 147 H 15 S Ryd( 2S) 0.00086 0.56911 148 H 16 S Val( 1S) 0.76780 0.09413 149 H 16 S Ryd( 2S) 0.00110 0.58733 150 H 17 S Val( 1S) 0.77707 0.08652 151 H 17 S Ryd( 2S) 0.00146 0.62769 152 H 18 S Val( 1S) 0.78495 0.08770 153 H 18 S Ryd( 2S) 0.00118 0.66139 154 H 19 S Val( 1S) 0.75898 0.08211 155 H 19 S Ryd( 2S) 0.00110 0.64797 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.69870 1.99942 4.69199 0.00729 6.69870 H 2 0.23285 0.00000 0.76616 0.00099 0.76715 H 3 0.23992 0.00000 0.75898 0.00110 0.76008 C 4 -0.18194 1.99907 4.17073 0.01214 6.18194 C 5 -0.23849 1.99903 4.22593 0.01354 6.23849 C 6 -0.06854 1.99901 4.05453 0.01500 6.06854 C 7 -0.21582 1.99906 4.20427 0.01249 6.21582 C 8 -0.23138 1.99910 4.21849 0.01380 6.23138 C 9 -0.23680 1.99909 4.22411 0.01359 6.23680 C 10 -0.23042 1.99910 4.21749 0.01382 6.23042 C 11 -0.21286 1.99905 4.20175 0.01205 6.21286 H 12 0.22945 0.00000 0.76958 0.00098 0.77055 H 13 0.23547 0.00000 0.76367 0.00086 0.76453 H 14 0.23508 0.00000 0.76409 0.00083 0.76492 H 15 0.23584 0.00000 0.76329 0.00086 0.76416 H 16 0.23110 0.00000 0.76780 0.00110 0.76890 H 17 0.22146 0.00000 0.77707 0.00146 0.77854 H 18 0.21387 0.00000 0.78495 0.00118 0.78613 H 19 0.23992 0.00000 0.75898 0.00110 0.76008 ======================================================================= * Total * 0.00000 17.99193 45.88387 0.12420 64.00000 Natural Population -------------------------------------------------------- Core 17.99193 ( 99.9552% of 18) Valence 45.88387 ( 99.7475% of 46) Natural Minimal Basis 63.87580 ( 99.8059% of 64) Natural Rydberg Basis 0.12420 ( 0.1941% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.59) H 2 1S( 0.77) H 3 1S( 0.76) C 4 [core]2S( 0.96)2p( 3.21)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.28)3p( 0.01) C 6 [core]2S( 0.88)2p( 3.17)3p( 0.01) C 7 [core]2S( 0.95)2p( 3.25)3p( 0.01) C 8 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 9 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 10 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 11 [core]2S( 0.95)2p( 3.25)3p( 0.01) H 12 1S( 0.77) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.76) H 16 1S( 0.77) H 17 1S( 0.78) H 18 1S( 0.78) H 19 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 60.55201 3.44799 9 20 0 3 3 3 0.47 2(2) 1.90 60.55201 3.44799 9 20 0 3 3 3 0.47 3(1) 1.80 60.55201 3.44799 9 20 0 3 3 3 0.47 4(2) 1.80 60.55201 3.44799 9 20 0 3 3 3 0.47 5(1) 1.70 60.55201 3.44799 9 20 0 3 3 3 0.47 6(2) 1.70 60.55201 3.44799 9 20 0 3 3 3 0.47 7(1) 1.60 62.52781 1.47219 9 23 0 0 0 3 0.44 8(2) 1.60 62.48322 1.51678 9 23 0 0 0 3 0.47 9(3) 1.60 61.90552 2.09448 9 22 0 1 1 3 0.44 10(4) 1.60 62.52781 1.47219 9 23 0 0 0 3 0.44 11(5) 1.60 62.48322 1.51678 9 23 0 0 0 3 0.47 12(6) 1.60 61.90552 2.09448 9 22 0 1 1 3 0.44 13(7) 1.60 62.52781 1.47219 9 23 0 0 0 3 0.44 14(8) 1.60 62.48322 1.51678 9 23 0 0 0 3 0.47 15(9) 1.60 61.90552 2.09448 9 22 0 1 1 3 0.44 16(1) 1.50 62.52781 1.47219 9 23 0 0 0 3 0.44 17(2) 1.50 62.48322 1.51678 9 23 0 0 0 3 0.47 18(3) 1.50 61.90552 2.09448 9 22 0 1 1 3 0.44 19(4) 1.50 62.52781 1.47219 9 23 0 0 0 3 0.44 20(5) 1.50 62.48322 1.51678 9 23 0 0 0 3 0.47 21(6) 1.50 61.90552 2.09448 9 22 0 1 1 3 0.44 22(7) 1.50 62.52781 1.47219 9 23 0 0 0 3 0.44 23(8) 1.50 62.48322 1.51678 9 23 0 0 0 3 0.47 24(9) 1.50 61.90552 2.09448 9 22 0 1 1 3 0.44 25(1) 1.60 62.52781 1.47219 9 23 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99196 ( 99.955% of 18) Valence Lewis 44.53585 ( 96.817% of 46) ================== ============================ Total Lewis 62.52781 ( 97.700% of 64) ----------------------------------------------------- Valence non-Lewis 1.38101 ( 2.158% of 64) Rydberg non-Lewis 0.09118 ( 0.142% of 64) ================== ============================ Total non-Lewis 1.47219 ( 2.300% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99069) BD ( 1) C 1 - H 2 ( 61.73%) 0.7857* C 1 s( 24.27%)p 3.12( 75.67%)d 0.00( 0.06%) -0.0001 0.4926 0.0039 0.0001 0.3266 0.0116 0.8061 -0.0102 -0.0000 0.0000 0.0145 -0.0000 0.0000 -0.0153 -0.0121 ( 38.27%) 0.6186* H 2 s(100.00%) 1.0000 0.0011 2. (1.97921) BD ( 1) C 1 - H 3 ( 61.98%) 0.7872* C 1 s( 23.57%)p 3.24( 76.37%)d 0.00( 0.06%) -0.0000 0.4855 0.0038 0.0000 0.2991 0.0090 -0.4177 0.0067 0.7068 -0.0032 -0.0070 0.0107 -0.0173 -0.0033 0.0116 ( 38.02%) 0.6166* H 3 s(100.00%) 1.0000 0.0017 3. (1.98723) BD ( 1) C 1 - C 4 ( 50.26%) 0.7089* C 1 s( 28.60%)p 2.49( 71.35%)d 0.00( 0.04%) -0.0003 -0.5346 0.0135 0.0001 0.8445 0.0107 -0.0158 0.0066 0.0000 -0.0000 0.0007 0.0000 -0.0000 -0.0185 0.0102 ( 49.74%) 0.7053* C 4 s( 33.07%)p 2.02( 66.90%)d 0.00( 0.03%) 0.0001 -0.5750 0.0057 0.0013 -0.8177 -0.0076 0.0075 0.0163 0.0000 0.0000 -0.0011 0.0000 0.0000 -0.0152 0.0108 4. (1.97921) BD ( 1) C 1 - H 19 ( 61.98%) 0.7872* C 1 s( 23.57%)p 3.24( 76.37%)d 0.00( 0.06%) -0.0000 0.4855 0.0038 0.0000 0.2991 0.0090 -0.4177 0.0067 -0.7068 0.0032 -0.0070 -0.0107 0.0173 -0.0033 0.0116 ( 38.02%) 0.6166* H 19 s(100.00%) 1.0000 0.0017 5. (1.98457) BD ( 1) C 4 - C 5 ( 49.49%) 0.7035* C 4 s( 38.70%)p 1.58( 61.26%)d 0.00( 0.04%) 0.0001 0.6219 -0.0143 0.0018 -0.4310 -0.0139 0.6530 0.0171 0.0000 0.0000 -0.0157 0.0000 0.0000 -0.0058 -0.0108 ( 50.51%) 0.7107* C 5 s( 38.84%)p 1.57( 61.12%)d 0.00( 0.03%) 0.0000 0.6230 -0.0188 -0.0007 0.4155 0.0219 -0.6618 -0.0131 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0075 -0.0095 6. (1.91615) BD ( 2) C 4 - C 5 ( 48.84%) 0.6988* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0209 0.0000 -0.0138 0.0223 0.0000 0.0000 ( 51.16%) 0.7153* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0131 0.0000 0.0097 -0.0213 0.0000 0.0000 7. (1.97778) BD ( 1) C 4 - H 18 ( 60.86%) 0.7801* C 4 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0003 -0.5312 -0.0174 0.0004 0.3804 -0.0105 0.7564 -0.0039 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0121 0.0136 ( 39.14%) 0.6256* H 18 s(100.00%) -1.0000 -0.0024 8. (1.97595) BD ( 1) C 5 - C 6 ( 48.93%) 0.6995* C 5 s( 33.70%)p 1.97( 66.25%)d 0.00( 0.04%) 0.0000 0.5805 -0.0025 0.0016 -0.8131 -0.0003 0.0358 0.0097 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0167 -0.0119 ( 51.07%) 0.7146* C 6 s( 32.47%)p 2.08( 67.50%)d 0.00( 0.04%) -0.0000 0.5698 0.0011 -0.0009 0.8170 -0.0079 -0.0860 0.0071 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0154 -0.0106 9. (1.97765) BD ( 1) C 5 - H 17 ( 61.21%) 0.7824* C 5 s( 27.46%)p 2.64( 72.48%)d 0.00( 0.06%) -0.0005 0.5237 0.0186 -0.0008 0.4066 -0.0025 0.7479 -0.0113 0.0000 0.0000 0.0167 0.0000 0.0000 -0.0114 -0.0136 ( 38.79%) 0.6228* H 17 s(100.00%) 1.0000 0.0026 10. (1.97537) BD ( 1) C 6 - C 7 ( 51.05%) 0.7145* C 6 s( 33.54%)p 1.98( 66.42%)d 0.00( 0.04%) -0.0001 0.5791 -0.0010 0.0002 -0.3252 0.0116 0.7472 0.0085 0.0000 0.0000 -0.0113 0.0000 0.0000 -0.0103 -0.0109 ( 48.95%) 0.6997* C 7 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) -0.0000 0.5929 -0.0037 0.0029 0.3448 0.0202 -0.7272 0.0004 0.0000 0.0000 -0.0119 0.0000 0.0000 -0.0116 -0.0118 11. (1.63043) BD ( 2) C 6 - C 7 ( 49.81%) 0.7057* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0014 0.0000 -0.0116 0.0128 0.0000 0.0000 ( 50.19%) 0.7085* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0068 0.0000 -0.0022 -0.0187 0.0000 0.0000 12. (1.97437) BD ( 1) C 6 - C 11 ( 51.02%) 0.7143* C 6 s( 33.95%)p 1.94( 66.01%)d 0.00( 0.03%) -0.0002 0.5827 -0.0014 0.0008 -0.4756 0.0098 -0.6586 -0.0121 0.0000 0.0000 0.0149 0.0000 0.0000 -0.0034 -0.0107 ( 48.98%) 0.6999* C 11 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) -0.0000 0.5904 -0.0041 0.0028 0.5088 0.0194 0.6258 -0.0068 0.0000 0.0000 0.0159 0.0000 0.0000 -0.0049 -0.0119 13. (1.98061) BD ( 1) C 7 - C 8 ( 50.15%) 0.7082* C 7 s( 35.70%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0000 0.5974 -0.0113 -0.0004 -0.7932 -0.0118 0.1106 0.0338 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0162 -0.0107 ( 49.85%) 0.7061* C 8 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) -0.0000 0.5936 -0.0083 0.0007 0.7998 0.0201 -0.0784 0.0300 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0154 -0.0116 14. (1.98227) BD ( 1) C 7 - H 16 ( 61.67%) 0.7853* C 7 s( 29.11%)p 2.43( 70.84%)d 0.00( 0.05%) -0.0004 0.5394 0.0120 -0.0020 0.5004 -0.0136 0.6766 -0.0054 0.0000 0.0000 0.0188 0.0000 0.0000 -0.0055 -0.0124 ( 38.33%) 0.6191* H 16 s(100.00%) 1.0000 0.0019 15. (1.98073) BD ( 1) C 8 - C 9 ( 50.08%) 0.7077* C 8 s( 35.23%)p 1.84( 64.73%)d 0.00( 0.04%) -0.0000 0.5935 -0.0077 0.0006 -0.5014 -0.0357 -0.6282 0.0061 0.0000 0.0000 0.0151 0.0000 0.0000 -0.0063 -0.0111 ( 49.92%) 0.7066* C 9 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) -0.0000 0.5930 -0.0078 0.0006 0.4641 -0.0156 0.6566 0.0330 0.0000 0.0000 0.0163 0.0000 0.0000 -0.0026 -0.0113 16. (1.66626) BD ( 2) C 8 - C 9 ( 49.75%) 0.7053* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0128 0.0000 -0.0023 -0.0199 0.0000 0.0000 ( 50.25%) 0.7089* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0139 0.0000 0.0185 0.0077 0.0000 0.0000 17. (1.98274) BD ( 1) C 8 - H 15 ( 61.88%) 0.7867* C 8 s( 29.49%)p 2.39( 70.46%)d 0.00( 0.05%) -0.0003 0.5429 0.0128 -0.0010 -0.3266 0.0055 0.7731 -0.0145 0.0000 0.0000 -0.0139 0.0000 0.0000 -0.0138 -0.0122 ( 38.12%) 0.6174* H 15 s(100.00%) 1.0000 0.0014 18. (1.98076) BD ( 1) C 9 - C 10 ( 49.92%) 0.7066* C 9 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) -0.0000 0.5918 -0.0076 0.0006 0.3012 -0.0228 -0.7465 -0.0284 0.0000 0.0000 -0.0134 0.0000 0.0000 -0.0097 -0.0113 ( 50.08%) 0.7076* C 10 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) -0.0000 0.5930 -0.0076 0.0006 -0.3421 -0.0360 0.7277 0.0021 0.0000 0.0000 -0.0108 0.0000 0.0000 -0.0123 -0.0112 19. (1.98327) BD ( 1) C 9 - H 14 ( 61.85%) 0.7865* C 9 s( 29.76%)p 2.36( 70.19%)d 0.00( 0.05%) 0.0003 -0.5454 -0.0123 0.0010 0.8321 -0.0144 -0.0962 0.0016 0.0000 0.0000 0.0044 0.0000 0.0000 -0.0190 0.0122 ( 38.15%) 0.6176* H 14 s(100.00%) -1.0000 -0.0013 20. (1.98029) BD ( 1) C 10 - C 11 ( 49.83%) 0.7059* C 10 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0000 0.5948 -0.0083 0.0008 0.7952 0.0125 -0.1101 -0.0339 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0164 -0.0115 ( 50.17%) 0.7083* C 11 s( 35.82%)p 1.79( 64.14%)d 0.00( 0.04%) -0.0001 0.5984 -0.0108 -0.0003 -0.7958 -0.0195 0.0828 -0.0292 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0150 -0.0106 21. (1.68594) BD ( 2) C 10 - C 11 ( 49.89%) 0.7064* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0132 0.0000 0.0189 0.0073 0.0000 0.0000 ( 50.11%) 0.7078* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0067 0.0000 -0.0165 0.0113 0.0000 0.0000 22. (1.98280) BD ( 1) C 10 - H 13 ( 61.86%) 0.7865* C 10 s( 29.41%)p 2.40( 70.53%)d 0.00( 0.05%) 0.0003 -0.5422 -0.0128 0.0012 0.4985 -0.0088 0.6757 -0.0126 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0060 0.0123 ( 38.14%) 0.6175* H 13 s(100.00%) -1.0000 -0.0014 23. (1.98154) BD ( 1) C 11 - H 12 ( 61.58%) 0.7847* C 11 s( 29.27%)p 2.41( 70.67%)d 0.00( 0.05%) 0.0003 -0.5409 -0.0118 0.0019 -0.3260 0.0115 0.7748 -0.0090 0.0000 0.0000 0.0140 0.0000 0.0000 0.0138 0.0124 ( 38.42%) 0.6198* H 12 s(100.00%) -1.0000 -0.0016 24. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 25. (1.99908) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 26. (1.99903) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 27. (1.99901) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 28. (1.99907) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 29. (1.99910) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 30. (1.99910) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 31. (1.99911) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 32. (1.99905) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 33. (0.00264) RY*( 1) C 1 s( 0.31%)p99.99( 91.72%)d25.61( 7.97%) -0.0000 -0.0025 0.0534 0.0159 0.0029 0.0731 -0.0189 -0.9547 -0.0000 0.0000 0.2797 -0.0000 0.0000 -0.0358 -0.0119 34. (0.00058) RY*( 2) C 1 s( 0.00%)p 1.00( 21.16%)d 3.73( 78.84%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0213 -0.4595 -0.0000 0.8496 -0.2582 0.0000 0.0000 35. (0.00049) RY*( 3) C 1 s( 16.90%)p 4.87( 82.29%)d 0.05( 0.81%) -0.0000 -0.0069 0.4095 -0.0359 -0.0223 0.8997 -0.0015 0.1137 -0.0000 -0.0000 0.0793 -0.0000 0.0000 0.0294 -0.0308 36. (0.00001) RY*( 4) C 1 s( 99.87%)p 0.00( 0.13%)d 0.00( 0.00%) 37. (0.00001) RY*( 5) C 1 s( 0.00%)p 1.00( 75.29%)d 0.33( 24.71%) 38. (0.00001) RY*( 6) C 1 s( 0.21%)p39.93( 8.29%)d99.99( 91.51%) 39. (0.00001) RY*( 7) C 1 s( 82.67%)p 0.21( 17.33%)d 0.00( 0.00%) 40. (0.00001) RY*( 8) C 1 s( 0.01%)p22.05( 0.26%)d99.99( 99.73%) 41. (0.00001) RY*( 9) C 1 s( 0.02%)p 8.01( 0.14%)d99.99( 99.84%) 42. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 3.63%)d26.52( 96.37%) 43. (0.00099) RY*( 1) H 2 s(100.00%) -0.0011 1.0000 44. (0.00110) RY*( 1) H 3 s(100.00%) -0.0017 1.0000 45. (0.00375) RY*( 1) C 4 s( 0.98%)p91.91( 90.45%)d 8.70( 8.56%) -0.0000 -0.0034 0.0977 0.0167 0.0131 0.6969 0.0145 0.6469 0.0000 0.0000 0.2014 0.0000 0.0000 -0.2115 -0.0179 46. (0.00234) RY*( 2) C 4 s( 8.59%)p10.33( 88.73%)d 0.31( 2.69%) -0.0000 0.0025 0.2924 0.0188 -0.0175 0.6274 0.0202 -0.7021 -0.0000 -0.0000 -0.1426 -0.0000 -0.0000 -0.0800 0.0114 47. (0.00179) RY*( 3) C 4 s( 0.00%)p 1.00( 83.10%)d 0.20( 16.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0279 0.9112 0.0000 0.3756 -0.1671 0.0000 0.0000 48. (0.00030) RY*( 4) C 4 s( 59.16%)p 0.11( 6.23%)d 0.59( 34.61%) -0.0000 0.0009 0.7653 -0.0771 0.0043 -0.2469 0.0270 -0.0251 0.0000 0.0000 0.5810 0.0000 0.0000 0.0204 -0.0901 49. (0.00012) RY*( 5) C 4 s( 0.00%)p 1.00( 16.95%)d 4.90( 83.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0113 -0.4115 0.0000 0.8288 -0.3789 0.0000 0.0000 50. (0.00008) RY*( 6) C 4 s( 37.28%)p 0.21( 7.86%)d 1.47( 54.86%) 51. (0.00006) RY*( 7) C 4 s( 29.45%)p 0.10( 2.91%)d 2.30( 67.64%) 52. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00001) RY*( 9) C 4 s( 61.84%)p 0.06( 3.75%)d 0.56( 34.41%) 54. (0.00001) RY*(10) C 4 s( 2.69%)p 0.08( 0.21%)d36.15( 97.10%) 55. (0.00569) RY*( 1) C 5 s( 0.95%)p98.57( 93.57%)d 5.77( 5.48%) -0.0000 -0.0015 0.0966 0.0128 -0.0146 -0.4575 -0.0143 -0.8521 -0.0000 -0.0000 0.2012 -0.0000 -0.0000 -0.1193 -0.0090 56. (0.00293) RY*( 2) C 5 s( 1.69%)p56.18( 94.87%)d 2.04( 3.44%) -0.0000 0.0145 0.1278 -0.0183 0.0116 -0.8438 -0.0175 0.4860 -0.0000 -0.0000 -0.0295 -0.0000 -0.0000 -0.1828 -0.0089 57. (0.00087) RY*( 3) C 5 s( 0.00%)p 1.00( 46.43%)d 1.15( 53.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 0.6811 0.0000 -0.6650 0.3058 0.0000 0.0000 58. (0.00033) RY*( 4) C 5 s( 93.45%)p 0.03( 3.09%)d 0.04( 3.46%) -0.0000 0.0012 0.9667 -0.0004 -0.0014 0.1640 -0.0266 0.0574 0.0000 0.0000 0.1766 0.0000 0.0000 0.0474 -0.0338 59. (0.00014) RY*( 5) C 5 s( 0.00%)p 1.00( 53.59%)d 0.87( 46.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 0.7321 0.0000 0.6133 -0.2966 0.0000 0.0000 60. (0.00007) RY*( 6) C 5 s( 8.82%)p 0.35( 3.12%)d 9.98( 88.06%) 61. (0.00004) RY*( 7) C 5 s( 60.41%)p 0.02( 1.15%)d 0.64( 38.44%) 62. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 63. (0.00001) RY*( 9) C 5 s( 6.63%)p 0.65( 4.32%)d13.43( 89.05%) 64. (0.00001) RY*(10) C 5 s( 28.04%)p 0.00( 0.02%)d 2.57( 71.94%) 65. (0.00621) RY*( 1) C 6 s( 0.22%)p99.99( 96.35%)d15.85( 3.44%) 0.0000 -0.0004 0.0465 -0.0019 0.0136 0.3027 0.0085 -0.9336 -0.0000 -0.0000 -0.1540 -0.0000 -0.0000 -0.1031 -0.0025 66. (0.00517) RY*( 2) C 6 s( 1.28%)p72.56( 92.91%)d 4.54( 5.81%) -0.0000 -0.0072 0.1113 0.0191 0.0151 0.9133 -0.0063 0.3076 0.0000 0.0000 0.1073 0.0000 0.0000 -0.2141 0.0271 67. (0.00076) RY*( 3) C 6 s( 0.00%)p 1.00( 24.17%)d 3.14( 75.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.4914 0.0000 0.7098 -0.5045 0.0000 0.0000 68. (0.00060) RY*( 4) C 6 s( 0.00%)p 1.00( 8.69%)d10.51( 91.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0059 0.2947 0.0000 0.4097 0.8633 0.0000 0.0000 69. (0.00030) RY*( 5) C 6 s( 96.49%)p 0.02( 1.58%)d 0.02( 1.94%) 0.0000 0.0016 0.9813 -0.0444 -0.0033 -0.1244 0.0031 -0.0163 0.0000 0.0000 0.1376 0.0000 0.0000 0.0206 -0.0006 70. (0.00026) RY*( 6) C 6 s( 0.00%)p 1.00( 67.17%)d 0.49( 32.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0054 0.8196 0.0000 -0.5729 -0.0079 0.0000 0.0000 71. (0.00014) RY*( 7) C 6 s( 12.22%)p 0.24( 2.89%)d 6.94( 84.89%) -0.0000 0.0024 0.1469 0.3172 -0.0081 0.0674 -0.0171 0.1549 -0.0000 -0.0000 -0.8928 -0.0000 -0.0000 0.1838 0.1343 72. (0.00008) RY*( 8) C 6 s( 17.79%)p 0.21( 3.69%)d 4.41( 78.52%) 73. (0.00005) RY*( 9) C 6 s( 43.36%)p 0.06( 2.62%)d 1.25( 54.02%) 74. (0.00001) RY*(10) C 6 s( 28.68%)p 0.00( 0.04%)d 2.48( 71.28%) 75. (0.00489) RY*( 1) C 7 s( 0.08%)p99.99( 92.79%)d92.17( 7.13%) 0.0000 -0.0100 0.0256 0.0042 0.0182 0.6330 0.0208 0.7256 0.0000 0.0000 -0.2539 0.0000 0.0000 0.0776 0.0288 76. (0.00244) RY*( 2) C 7 s( 0.07%)p99.99( 97.06%)d40.34( 2.87%) 0.0000 -0.0126 0.0143 0.0187 0.0231 -0.7415 -0.0167 0.6480 -0.0000 -0.0000 -0.0411 -0.0000 -0.0000 -0.1628 0.0229 77. (0.00062) RY*( 3) C 7 s( 0.00%)p 1.00( 5.09%)d18.63( 94.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.2256 0.0000 0.7603 -0.6090 0.0000 0.0000 78. (0.00049) RY*( 4) C 7 s( 0.00%)p 1.00( 88.86%)d 0.13( 11.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.9426 0.0000 -0.3282 -0.0607 0.0000 0.0000 79. (0.00025) RY*( 5) C 7 s( 96.96%)p 0.00( 0.18%)d 0.03( 2.85%) -0.0000 0.0039 0.9742 0.1431 -0.0175 0.0303 -0.0086 -0.0233 0.0000 0.0000 0.0717 0.0000 0.0000 -0.1397 0.0624 80. (0.00009) RY*( 6) C 7 s( 4.39%)p 0.55( 2.40%)d21.23( 93.21%) 81. (0.00005) RY*( 7) C 7 s( 57.22%)p 0.02( 1.42%)d 0.72( 41.35%) 82. (0.00002) RY*( 8) C 7 s( 0.00%)p 1.00( 6.08%)d15.44( 93.92%) 83. (0.00002) RY*( 9) C 7 s( 6.66%)p 0.91( 6.08%)d13.11( 87.26%) 84. (0.00001) RY*(10) C 7 s( 34.67%)p 0.00( 0.15%)d 1.88( 65.18%) 85. (0.00483) RY*( 1) C 8 s( 0.25%)p99.99( 92.43%)d29.29( 7.32%) -0.0000 -0.0129 0.0460 0.0149 -0.0134 -0.3571 0.0292 0.8920 0.0000 0.0000 0.1925 0.0000 0.0000 0.1879 0.0291 86. (0.00292) RY*( 2) C 8 s( 0.28%)p99.99( 98.30%)d 5.05( 1.41%) -0.0000 -0.0004 0.0527 0.0050 0.0371 -0.9175 0.0151 -0.3738 -0.0000 -0.0000 -0.0743 -0.0000 -0.0000 0.0926 0.0078 87. (0.00065) RY*( 3) C 8 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 -0.0421 0.0000 0.9076 0.4176 0.0000 0.0000 88. (0.00039) RY*( 4) C 8 s( 0.00%)p 1.00( 88.78%)d 0.13( 11.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.9422 0.0000 0.1750 -0.2855 0.0000 0.0000 89. (0.00025) RY*( 5) C 8 s( 97.38%)p 0.00( 0.31%)d 0.02( 2.31%) 0.0000 0.0022 0.9823 0.0941 0.0061 0.0496 -0.0190 0.0140 0.0000 0.0000 -0.1101 0.0000 0.0000 -0.1046 0.0079 90. (0.00010) RY*( 6) C 8 s( 0.17%)p 8.68( 1.44%)d99.99( 98.39%) 0.0000 0.0010 -0.0110 0.0393 -0.0244 0.1103 -0.0097 0.0398 0.0000 0.0000 -0.6855 0.0000 0.0000 0.7155 0.0453 91. (0.00005) RY*( 7) C 8 s( 55.63%)p 0.01( 0.35%)d 0.79( 44.02%) 92. (0.00001) RY*( 8) C 8 s( 7.36%)p 0.98( 7.24%)d11.60( 85.40%) 93. (0.00000) RY*( 9) C 8 s( 0.00%)p 1.00( 11.07%)d 8.03( 88.93%) 94. (0.00001) RY*(10) C 8 s( 38.97%)p 0.00( 0.02%)d 1.57( 61.01%) 95. (0.00470) RY*( 1) C 9 s( 0.41%)p99.99( 91.82%)d18.72( 7.76%) -0.0000 -0.0128 0.0610 0.0163 -0.0307 -0.9512 0.0036 0.1118 -0.0000 -0.0000 0.0624 -0.0000 -0.0000 -0.2696 0.0323 96. (0.00268) RY*( 2) C 9 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 -0.0002 0.0027 0.0007 -0.0046 0.1161 -0.0406 0.9852 0.0000 0.0000 -0.1165 0.0000 0.0000 -0.0271 0.0004 97. (0.00061) RY*( 3) C 9 s( 0.00%)p 1.00( 19.80%)d 4.05( 80.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 0.4449 0.0000 0.2432 0.8619 0.0000 0.0000 98. (0.00055) RY*( 4) C 9 s( 0.00%)p 1.00( 71.27%)d 0.40( 28.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0117 0.8441 0.0000 0.2074 -0.4942 0.0000 0.0000 99. (0.00021) RY*( 5) C 9 s( 96.53%)p 0.00( 0.06%)d 0.04( 3.41%) 0.0000 0.0026 0.9770 0.1036 0.0199 0.0114 -0.0015 -0.0067 0.0000 0.0000 -0.0616 0.0000 0.0000 0.1714 0.0308 100. (0.00010) RY*( 6) C 9 s( 0.04%)p34.95( 1.47%)d99.99( 98.48%) 0.0000 -0.0001 0.0204 0.0020 -0.0026 0.0124 -0.0265 0.1178 0.0000 0.0000 0.9647 0.0000 0.0000 0.2330 -0.0004 101. (0.00005) RY*( 7) C 9 s( 52.92%)p 0.00( 0.17%)d 0.89( 46.91%) 102. (0.00001) RY*( 8) C 9 s( 5.53%)p 1.44( 7.99%)d15.64( 86.48%) 103. (0.00000) RY*( 9) C 9 s( 0.00%)p 1.00( 8.97%)d10.15( 91.03%) 104. (0.00001) RY*(10) C 9 s( 44.60%)p 0.00( 0.02%)d 1.24( 55.38%) 105. (0.00488) RY*( 1) C 10 s( 0.30%)p99.99( 92.48%)d24.14( 7.22%) -0.0000 -0.0130 0.0512 0.0143 -0.0196 -0.5550 -0.0253 -0.7847 -0.0000 -0.0000 -0.2558 -0.0000 -0.0000 0.0764 0.0305 106. (0.00290) RY*( 2) C 10 s( 0.32%)p99.99( 98.26%)d 4.46( 1.42%) 0.0000 -0.0002 0.0562 0.0046 0.0324 -0.8053 -0.0231 0.5766 -0.0000 -0.0000 0.0252 -0.0000 -0.0000 0.1163 0.0069 107. (0.00067) RY*( 3) C 10 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 -0.0455 0.0000 0.8031 -0.5940 0.0000 0.0000 108. (0.00037) RY*( 4) C 10 s( 0.00%)p 1.00( 88.26%)d 0.13( 11.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 0.9394 0.0000 0.2366 0.2479 0.0000 0.0000 109. (0.00027) RY*( 5) C 10 s( 97.48%)p 0.00( 0.33%)d 0.02( 2.19%) 0.0000 0.0026 0.9821 0.1016 0.0107 0.0506 0.0168 -0.0196 0.0000 0.0000 0.1335 0.0000 0.0000 -0.0613 0.0172 110. (0.00010) RY*( 6) C 10 s( 0.20%)p 7.22( 1.47%)d99.99( 98.33%) 0.0000 0.0010 0.0065 0.0446 -0.0212 0.0957 0.0154 -0.0696 0.0000 0.0000 0.2984 0.0000 0.0000 0.9441 0.0545 111. (0.00005) RY*( 7) C 10 s( 55.03%)p 0.01( 0.31%)d 0.81( 44.66%) 112. (0.00001) RY*( 8) C 10 s( 6.55%)p 1.10( 7.21%)d13.16( 86.23%) 113. (0.00000) RY*( 9) C 10 s( 0.00%)p 1.00( 11.57%)d 7.65( 88.43%) 114. (0.00001) RY*(10) C 10 s( 40.15%)p 0.00( 0.03%)d 1.49( 59.82%) 115. (0.00454) RY*( 1) C 11 s( 0.09%)p99.99( 92.44%)d84.31( 7.48%) 0.0000 -0.0113 0.0263 0.0081 0.0144 0.3479 -0.0245 -0.8958 -0.0000 -0.0000 0.2030 -0.0000 -0.0000 0.1805 0.0314 116. (0.00250) RY*( 2) C 11 s( 0.08%)p99.99( 97.69%)d27.64( 2.23%) -0.0000 -0.0115 0.0203 0.0162 0.0250 -0.9206 0.0123 -0.3586 -0.0000 -0.0000 0.0924 -0.0000 -0.0000 -0.1164 0.0154 117. (0.00058) RY*( 3) C 11 s( 0.00%)p 1.00( 4.85%)d19.62( 95.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 0.2199 0.0000 0.8855 0.4092 0.0000 0.0000 118. (0.00042) RY*( 4) C 11 s( 0.00%)p 1.00( 86.75%)d 0.15( 13.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.9314 0.0000 -0.3153 0.1818 0.0000 0.0000 119. (0.00026) RY*( 5) C 11 s( 97.78%)p 0.00( 0.16%)d 0.02( 2.07%) -0.0000 0.0030 0.9806 0.1273 -0.0133 0.0340 0.0134 0.0065 0.0000 0.0000 -0.0448 0.0000 0.0000 -0.1336 0.0286 120. (0.00009) RY*( 6) C 11 s( 6.39%)p 0.31( 2.01%)d14.33( 91.60%) 121. (0.00004) RY*( 7) C 11 s( 59.17%)p 0.01( 0.39%)d 0.68( 40.44%) 122. (0.00004) RY*( 8) C 11 s( 3.91%)p 1.82( 7.13%)d22.72( 88.95%) 123. (0.00001) RY*( 9) C 11 s( 0.00%)p 1.00( 8.44%)d10.85( 91.56%) 124. (0.00001) RY*(10) C 11 s( 32.62%)p 0.01( 0.29%)d 2.06( 67.09%) 125. (0.00098) RY*( 1) H 12 s(100.00%) -0.0016 1.0000 126. (0.00087) RY*( 1) H 13 s(100.00%) -0.0014 1.0000 127. (0.00083) RY*( 1) H 14 s(100.00%) -0.0013 1.0000 128. (0.00086) RY*( 1) H 15 s(100.00%) -0.0014 1.0000 129. (0.00110) RY*( 1) H 16 s(100.00%) -0.0019 1.0000 130. (0.00147) RY*( 1) H 17 s(100.00%) -0.0026 1.0000 131. (0.00119) RY*( 1) H 18 s(100.00%) -0.0024 1.0000 132. (0.00110) RY*( 1) H 19 s(100.00%) -0.0017 1.0000 133. (0.00692) BD*( 1) C 1 - H 2 ( 38.27%) 0.6186* C 1 s( 24.27%)p 3.12( 75.67%)d 0.00( 0.06%) 0.0001 -0.4926 -0.0039 -0.0001 -0.3266 -0.0116 -0.8061 0.0102 0.0000 -0.0000 -0.0145 0.0000 -0.0000 0.0153 0.0121 ( 61.73%) -0.7857* H 2 s(100.00%) -1.0000 -0.0011 134. (0.01032) BD*( 1) C 1 - H 3 ( 38.02%) 0.6166* C 1 s( 23.57%)p 3.24( 76.37%)d 0.00( 0.06%) 0.0000 -0.4855 -0.0038 -0.0000 -0.2991 -0.0090 0.4177 -0.0067 -0.7068 0.0032 0.0070 -0.0107 0.0173 0.0033 -0.0116 ( 61.98%) -0.7872* H 3 s(100.00%) -1.0000 -0.0017 135. (0.00845) BD*( 1) C 1 - C 4 ( 49.74%) 0.7053* C 1 s( 28.60%)p 2.49( 71.35%)d 0.00( 0.04%) 0.0003 0.5346 -0.0135 -0.0001 -0.8445 -0.0107 0.0158 -0.0066 -0.0000 0.0000 -0.0007 -0.0000 0.0000 0.0185 -0.0102 ( 50.26%) -0.7089* C 4 s( 33.07%)p 2.02( 66.90%)d 0.00( 0.03%) -0.0001 0.5750 -0.0057 -0.0013 0.8177 0.0076 -0.0075 -0.0163 -0.0000 -0.0000 0.0011 -0.0000 -0.0000 0.0152 -0.0108 136. (0.01032) BD*( 1) C 1 - H 19 ( 38.02%) 0.6166* C 1 s( 23.57%)p 3.24( 76.37%)d 0.00( 0.06%) 0.0000 -0.4855 -0.0038 -0.0000 -0.2991 -0.0090 0.4177 -0.0067 0.7068 -0.0032 0.0070 0.0107 -0.0173 0.0033 -0.0116 ( 61.98%) -0.7872* H 19 s(100.00%) -1.0000 -0.0017 137. (0.01302) BD*( 1) C 4 - C 5 ( 50.51%) 0.7107* C 4 s( 38.70%)p 1.58( 61.26%)d 0.00( 0.04%) 0.0001 0.6219 -0.0143 0.0018 -0.4310 -0.0139 0.6530 0.0171 0.0000 0.0000 -0.0157 0.0000 0.0000 -0.0058 -0.0108 ( 49.49%) -0.7035* C 5 s( 38.84%)p 1.57( 61.12%)d 0.00( 0.03%) 0.0000 0.6230 -0.0188 -0.0007 0.4155 0.0219 -0.6618 -0.0131 0.0000 0.0000 -0.0135 0.0000 0.0000 -0.0075 -0.0095 138. (0.09092) BD*( 2) C 4 - C 5 ( 51.16%) 0.7153* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0209 0.0000 -0.0138 0.0223 0.0000 0.0000 ( 48.84%) -0.6988* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0131 0.0000 0.0097 -0.0213 0.0000 0.0000 139. (0.01788) BD*( 1) C 4 - H 18 ( 39.14%) 0.6256* C 4 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) -0.0003 0.5312 0.0174 -0.0004 -0.3804 0.0105 -0.7564 0.0039 -0.0000 -0.0000 0.0173 -0.0000 -0.0000 -0.0121 -0.0136 ( 60.86%) -0.7801* H 18 s(100.00%) 1.0000 0.0024 140. (0.02351) BD*( 1) C 5 - C 6 ( 51.07%) 0.7146* C 5 s( 33.70%)p 1.97( 66.25%)d 0.00( 0.04%) 0.0000 0.5805 -0.0025 0.0016 -0.8131 -0.0003 0.0358 0.0097 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0167 -0.0119 ( 48.93%) -0.6995* C 6 s( 32.47%)p 2.08( 67.50%)d 0.00( 0.04%) -0.0000 0.5698 0.0011 -0.0009 0.8170 -0.0079 -0.0860 0.0071 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0154 -0.0106 141. (0.01626) BD*( 1) C 5 - H 17 ( 38.79%) 0.6228* C 5 s( 27.46%)p 2.64( 72.48%)d 0.00( 0.06%) 0.0005 -0.5237 -0.0186 0.0008 -0.4066 0.0025 -0.7479 0.0113 -0.0000 -0.0000 -0.0167 -0.0000 -0.0000 0.0114 0.0136 ( 61.21%) -0.7824* H 17 s(100.00%) -1.0000 -0.0026 142. (0.02045) BD*( 1) C 6 - C 7 ( 48.95%) 0.6997* C 6 s( 33.54%)p 1.98( 66.42%)d 0.00( 0.04%) 0.0001 -0.5791 0.0010 -0.0002 0.3252 -0.0116 -0.7472 -0.0085 -0.0000 -0.0000 0.0113 -0.0000 -0.0000 0.0103 0.0109 ( 51.05%) -0.7145* C 7 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 -0.5929 0.0037 -0.0029 -0.3448 -0.0202 0.7272 -0.0004 -0.0000 -0.0000 0.0119 -0.0000 -0.0000 0.0116 0.0118 143. (0.37008) BD*( 2) C 6 - C 7 ( 50.19%) 0.7085* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0014 0.0000 -0.0116 0.0128 0.0000 0.0000 ( 49.81%) -0.7057* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0068 0.0000 -0.0022 -0.0187 0.0000 0.0000 144. (0.02415) BD*( 1) C 6 - C 11 ( 48.98%) 0.6999* C 6 s( 33.95%)p 1.94( 66.01%)d 0.00( 0.03%) 0.0002 -0.5827 0.0014 -0.0008 0.4756 -0.0098 0.6586 0.0121 -0.0000 -0.0000 -0.0149 -0.0000 -0.0000 0.0034 0.0107 ( 51.02%) -0.7143* C 11 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) 0.0000 -0.5904 0.0041 -0.0028 -0.5088 -0.0194 -0.6258 0.0068 -0.0000 -0.0000 -0.0159 -0.0000 -0.0000 0.0049 0.0119 145. (0.01416) BD*( 1) C 7 - C 8 ( 49.85%) 0.7061* C 7 s( 35.70%)p 1.80( 64.26%)d 0.00( 0.04%) 0.0000 -0.5974 0.0113 0.0004 0.7932 0.0118 -0.1106 -0.0338 -0.0000 -0.0000 0.0016 -0.0000 -0.0000 -0.0162 0.0107 ( 50.15%) -0.7082* C 8 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) 0.0000 -0.5936 0.0083 -0.0007 -0.7998 -0.0201 0.0784 -0.0300 -0.0000 -0.0000 0.0061 -0.0000 -0.0000 -0.0154 0.0116 146. (0.01299) BD*( 1) C 7 - H 16 ( 38.33%) 0.6191* C 7 s( 29.11%)p 2.43( 70.84%)d 0.00( 0.05%) 0.0004 -0.5394 -0.0120 0.0020 -0.5004 0.0136 -0.6766 0.0054 -0.0000 -0.0000 -0.0188 -0.0000 -0.0000 0.0055 0.0124 ( 61.67%) -0.7853* H 16 s(100.00%) -1.0000 -0.0019 147. (0.01569) BD*( 1) C 8 - C 9 ( 49.92%) 0.7066* C 8 s( 35.23%)p 1.84( 64.73%)d 0.00( 0.04%) 0.0000 -0.5935 0.0077 -0.0006 0.5014 0.0357 0.6282 -0.0061 -0.0000 -0.0000 -0.0151 -0.0000 -0.0000 0.0063 0.0111 ( 50.08%) -0.7077* C 9 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) 0.0000 -0.5930 0.0078 -0.0006 -0.4641 0.0156 -0.6566 -0.0330 -0.0000 -0.0000 -0.0163 -0.0000 -0.0000 0.0026 0.0113 148. (0.33492) BD*( 2) C 8 - C 9 ( 50.25%) 0.7089* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0128 0.0000 -0.0023 -0.0199 0.0000 0.0000 ( 49.75%) -0.7053* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0139 0.0000 0.0185 0.0077 0.0000 0.0000 149. (0.01219) BD*( 1) C 8 - H 15 ( 38.12%) 0.6174* C 8 s( 29.49%)p 2.39( 70.46%)d 0.00( 0.05%) 0.0003 -0.5429 -0.0128 0.0010 0.3266 -0.0055 -0.7731 0.0145 -0.0000 -0.0000 0.0139 -0.0000 -0.0000 0.0138 0.0122 ( 61.88%) -0.7867* H 15 s(100.00%) -1.0000 -0.0014 150. (0.01586) BD*( 1) C 9 - C 10 ( 50.08%) 0.7076* C 9 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) -0.0000 0.5918 -0.0076 0.0006 0.3012 -0.0228 -0.7465 -0.0284 0.0000 0.0000 -0.0134 0.0000 0.0000 -0.0097 -0.0113 ( 49.92%) -0.7066* C 10 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) -0.0000 0.5930 -0.0076 0.0006 -0.3421 -0.0360 0.7277 0.0021 0.0000 0.0000 -0.0108 0.0000 0.0000 -0.0123 -0.0112 151. (0.01215) BD*( 1) C 9 - H 14 ( 38.15%) 0.6176* C 9 s( 29.76%)p 2.36( 70.19%)d 0.00( 0.05%) -0.0003 0.5454 0.0123 -0.0010 -0.8321 0.0144 0.0962 -0.0016 -0.0000 -0.0000 -0.0044 -0.0000 -0.0000 0.0190 -0.0122 ( 61.85%) -0.7865* H 14 s(100.00%) 1.0000 0.0013 152. (0.01414) BD*( 1) C 10 - C 11 ( 50.17%) 0.7083* C 10 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0000 0.5948 -0.0083 0.0008 0.7952 0.0125 -0.1101 -0.0339 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0164 -0.0115 ( 49.83%) -0.7059* C 11 s( 35.82%)p 1.79( 64.14%)d 0.00( 0.04%) -0.0001 0.5984 -0.0108 -0.0003 -0.7958 -0.0195 0.0828 -0.0292 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0150 -0.0106 153. (0.31103) BD*( 2) C 10 - C 11 ( 50.11%) 0.7078* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0132 0.0000 0.0189 0.0073 0.0000 0.0000 ( 49.89%) -0.7064* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0067 0.0000 -0.0165 0.0113 0.0000 0.0000 154. (0.01216) BD*( 1) C 10 - H 13 ( 38.14%) 0.6175* C 10 s( 29.41%)p 2.40( 70.53%)d 0.00( 0.05%) -0.0003 0.5422 0.0128 -0.0012 -0.4985 0.0088 -0.6757 0.0126 -0.0000 -0.0000 0.0187 -0.0000 -0.0000 -0.0060 -0.0123 ( 61.86%) -0.7865* H 13 s(100.00%) 1.0000 0.0014 155. (0.01346) BD*( 1) C 11 - H 12 ( 38.42%) 0.6198* C 11 s( 29.27%)p 2.41( 70.67%)d 0.00( 0.05%) -0.0003 0.5409 0.0118 -0.0019 0.3260 -0.0115 -0.7748 0.0090 -0.0000 -0.0000 -0.0140 -0.0000 -0.0000 -0.0138 -0.0124 ( 61.58%) -0.7847* H 12 s(100.00%) 1.0000 0.0016 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 6. BD ( 2) C 4 - C 5 90.0 123.5 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 5 - C 6 90.0 175.7 90.0 176.8 1.1 90.0 354.4 1.3 10. BD ( 1) C 6 - C 7 90.0 114.5 90.0 112.5 2.0 90.0 296.7 2.2 11. BD ( 2) C 6 - C 7 90.0 114.5 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 6 - C 11 90.0 232.2 90.0 235.2 3.0 90.0 49.5 2.7 13. BD ( 1) C 7 - C 8 90.0 173.1 90.0 169.8 3.3 90.0 356.6 3.5 15. BD ( 1) C 8 - C 9 90.0 233.0 90.0 229.2 3.8 90.0 57.0 3.9 16. BD ( 2) C 8 - C 9 90.0 233.0 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 9 - C 10 90.0 293.7 90.0 289.8 3.9 90.0 117.4 3.7 20. BD ( 1) C 10 - C 11 90.0 353.2 90.0 349.9 3.3 90.0 176.2 3.1 21. BD ( 2) C 10 - C 11 90.0 353.2 0.0 0.0 90.0 0.0 0.0 90.0 143. BD*( 2) C 6 - C 7 90.0 114.5 0.0 0.0 90.0 0.0 0.0 90.0 148. BD*( 2) C 8 - C 9 90.0 233.0 0.0 0.0 90.0 0.0 0.0 90.0 153. BD*( 2) C 10 - C 11 90.0 353.2 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 46. RY*( 2) C 4 0.80 1.27 0.029 1. BD ( 1) C 1 - H 2 /139. BD*( 1) C 4 - H 18 3.32 0.97 0.051 2. BD ( 1) C 1 - H 3 / 47. RY*( 3) C 4 0.82 1.34 0.030 2. BD ( 1) C 1 - H 3 /137. BD*( 1) C 4 - C 5 1.63 1.18 0.039 2. BD ( 1) C 1 - H 3 /138. BD*( 2) C 4 - C 5 3.49 0.56 0.040 3. BD ( 1) C 1 - C 4 / 55. RY*( 1) C 5 2.04 1.84 0.055 3. BD ( 1) C 1 - C 4 /134. BD*( 1) C 1 - H 3 0.58 1.06 0.022 3. BD ( 1) C 1 - C 4 /136. BD*( 1) C 1 - H 19 0.58 1.06 0.022 3. BD ( 1) C 1 - C 4 /137. BD*( 1) C 4 - C 5 2.58 1.30 0.052 3. BD ( 1) C 1 - C 4 /140. BD*( 1) C 5 - C 6 4.06 1.12 0.060 4. BD ( 1) C 1 - H 19 / 47. RY*( 3) C 4 0.82 1.34 0.030 4. BD ( 1) C 1 - H 19 /137. BD*( 1) C 4 - C 5 1.63 1.18 0.039 4. BD ( 1) C 1 - H 19 /138. BD*( 2) C 4 - C 5 3.49 0.56 0.040 5. BD ( 1) C 4 - C 5 / 33. RY*( 1) C 1 1.07 1.50 0.036 5. BD ( 1) C 4 - C 5 / 65. RY*( 1) C 6 1.79 1.93 0.053 5. BD ( 1) C 4 - C 5 / 66. RY*( 2) C 6 0.95 2.03 0.039 5. BD ( 1) C 4 - C 5 /135. BD*( 1) C 1 - C 4 1.73 1.16 0.040 5. BD ( 1) C 4 - C 5 /139. BD*( 1) C 4 - H 18 1.38 1.20 0.036 5. BD ( 1) C 4 - C 5 /140. BD*( 1) C 5 - C 6 3.19 1.23 0.056 5. BD ( 1) C 4 - C 5 /141. BD*( 1) C 5 - H 17 1.68 1.19 0.040 5. BD ( 1) C 4 - C 5 /142. BD*( 1) C 6 - C 7 1.57 1.30 0.040 6. BD ( 2) C 4 - C 5 / 67. RY*( 3) C 6 0.71 1.88 0.033 6. BD ( 2) C 4 - C 5 /134. BD*( 1) C 1 - H 3 2.64 0.70 0.039 6. BD ( 2) C 4 - C 5 /136. BD*( 1) C 1 - H 19 2.64 0.70 0.039 6. BD ( 2) C 4 - C 5 /143. BD*( 2) C 6 - C 7 12.23 0.30 0.059 7. BD ( 1) C 4 - H 18 / 33. RY*( 1) C 1 0.75 1.29 0.028 7. BD ( 1) C 4 - H 18 / 56. RY*( 2) C 5 1.44 1.37 0.040 7. BD ( 1) C 4 - H 18 /133. BD*( 1) C 1 - H 2 2.12 0.96 0.040 7. BD ( 1) C 4 - H 18 /137. BD*( 1) C 4 - C 5 1.29 1.19 0.035 7. BD ( 1) C 4 - H 18 /141. BD*( 1) C 5 - H 17 4.69 0.97 0.060 8. BD ( 1) C 5 - C 6 / 45. RY*( 1) C 4 1.79 1.83 0.051 8. BD ( 1) C 5 - C 6 / 75. RY*( 1) C 7 1.43 1.94 0.047 8. BD ( 1) C 5 - C 6 /115. RY*( 1) C 11 0.97 1.94 0.039 8. BD ( 1) C 5 - C 6 /135. BD*( 1) C 1 - C 4 2.93 1.08 0.050 8. BD ( 1) C 5 - C 6 /137. BD*( 1) C 4 - C 5 3.12 1.32 0.057 8. BD ( 1) C 5 - C 6 /142. BD*( 1) C 6 - C 7 2.20 1.22 0.046 8. BD ( 1) C 5 - C 6 /144. BD*( 1) C 6 - C 11 2.53 1.22 0.050 8. BD ( 1) C 5 - C 6 /145. BD*( 1) C 7 - C 8 2.10 1.23 0.046 8. BD ( 1) C 5 - C 6 /152. BD*( 1) C 10 - C 11 1.87 1.24 0.043 9. BD ( 1) C 5 - H 17 / 45. RY*( 1) C 4 0.73 1.69 0.031 9. BD ( 1) C 5 - H 17 / 46. RY*( 2) C 4 0.76 1.27 0.028 9. BD ( 1) C 5 - H 17 / 65. RY*( 1) C 6 1.26 1.71 0.041 9. BD ( 1) C 5 - H 17 /137. BD*( 1) C 4 - C 5 1.49 1.18 0.038 9. BD ( 1) C 5 - H 17 /139. BD*( 1) C 4 - H 18 4.78 0.97 0.061 9. BD ( 1) C 5 - H 17 /144. BD*( 1) C 6 - C 11 4.24 1.08 0.060 10. BD ( 1) C 6 - C 7 / 55. RY*( 1) C 5 1.33 1.89 0.045 10. BD ( 1) C 6 - C 7 / 85. RY*( 1) C 8 0.78 1.95 0.035 10. BD ( 1) C 6 - C 7 / 86. RY*( 2) C 8 1.52 1.39 0.041 10. BD ( 1) C 6 - C 7 /116. RY*( 2) C 11 0.62 1.49 0.027 10. BD ( 1) C 6 - C 7 /137. BD*( 1) C 4 - C 5 1.84 1.36 0.045 10. BD ( 1) C 6 - C 7 /140. BD*( 1) C 5 - C 6 2.15 1.18 0.045 10. BD ( 1) C 6 - C 7 /144. BD*( 1) C 6 - C 11 3.32 1.25 0.058 10. BD ( 1) C 6 - C 7 /145. BD*( 1) C 7 - C 8 2.56 1.27 0.051 10. BD ( 1) C 6 - C 7 /146. BD*( 1) C 7 - H 16 1.05 1.15 0.031 10. BD ( 1) C 6 - C 7 /149. BD*( 1) C 8 - H 15 2.15 1.15 0.045 10. BD ( 1) C 6 - C 7 /155. BD*( 1) C 11 - H 12 2.27 1.15 0.046 11. BD ( 2) C 6 - C 7 / 57. RY*( 3) C 5 0.91 1.57 0.037 11. BD ( 2) C 6 - C 7 / 88. RY*( 4) C 8 1.41 0.96 0.036 11. BD ( 2) C 6 - C 7 /117. RY*( 3) C 11 0.58 2.12 0.035 11. BD ( 2) C 6 - C 7 /118. RY*( 4) C 11 0.75 1.00 0.027 11. BD ( 2) C 6 - C 7 /138. BD*( 2) C 4 - C 5 13.95 0.29 0.062 11. BD ( 2) C 6 - C 7 /148. BD*( 2) C 8 - C 9 21.13 0.28 0.069 11. BD ( 2) C 6 - C 7 /153. BD*( 2) C 10 - C 11 19.00 0.28 0.066 12. BD ( 1) C 6 - C 11 / 55. RY*( 1) C 5 0.71 1.89 0.033 12. BD ( 1) C 6 - C 11 /105. RY*( 1) C 10 0.79 1.95 0.035 12. BD ( 1) C 6 - C 11 /106. RY*( 2) C 10 1.49 1.39 0.041 12. BD ( 1) C 6 - C 11 /140. BD*( 1) C 5 - C 6 2.54 1.18 0.049 12. BD ( 1) C 6 - C 11 /141. BD*( 1) C 5 - H 17 1.11 1.14 0.032 12. BD ( 1) C 6 - C 11 /142. BD*( 1) C 6 - C 7 3.35 1.25 0.058 12. BD ( 1) C 6 - C 11 /146. BD*( 1) C 7 - H 16 2.16 1.15 0.045 12. BD ( 1) C 6 - C 11 /152. BD*( 1) C 10 - C 11 2.67 1.27 0.052 12. BD ( 1) C 6 - C 11 /154. BD*( 1) C 10 - H 13 2.13 1.15 0.044 12. BD ( 1) C 6 - C 11 /155. BD*( 1) C 11 - H 12 1.09 1.15 0.032 13. BD ( 1) C 7 - C 8 / 66. RY*( 2) C 6 2.05 1.99 0.057 13. BD ( 1) C 7 - C 8 / 95. RY*( 1) C 9 0.67 1.97 0.033 13. BD ( 1) C 7 - C 8 / 96. RY*( 2) C 9 1.37 1.39 0.039 13. BD ( 1) C 7 - C 8 /140. BD*( 1) C 5 - C 6 3.03 1.19 0.054 13. BD ( 1) C 7 - C 8 /142. BD*( 1) C 6 - C 7 2.87 1.26 0.054 13. BD ( 1) C 7 - C 8 /146. BD*( 1) C 7 - H 16 1.20 1.16 0.033 13. BD ( 1) C 7 - C 8 /147. BD*( 1) C 8 - C 9 2.59 1.27 0.051 13. BD ( 1) C 7 - C 8 /149. BD*( 1) C 8 - H 15 1.12 1.16 0.032 13. BD ( 1) C 7 - C 8 /151. BD*( 1) C 9 - H 14 2.35 1.16 0.047 14. BD ( 1) C 7 - H 16 / 66. RY*( 2) C 6 1.14 1.82 0.041 14. BD ( 1) C 7 - H 16 / 85. RY*( 1) C 8 1.13 1.79 0.040 14. BD ( 1) C 7 - H 16 /142. BD*( 1) C 6 - C 7 0.87 1.09 0.027 14. BD ( 1) C 7 - H 16 /144. BD*( 1) C 6 - C 11 3.99 1.09 0.059 14. BD ( 1) C 7 - H 16 /145. BD*( 1) C 7 - C 8 0.83 1.10 0.027 14. BD ( 1) C 7 - H 16 /147. BD*( 1) C 8 - C 9 3.56 1.10 0.056 15. BD ( 1) C 8 - C 9 / 75. RY*( 1) C 7 0.64 1.98 0.032 15. BD ( 1) C 8 - C 9 / 76. RY*( 2) C 7 1.53 1.48 0.043 15. BD ( 1) C 8 - C 9 /105. RY*( 1) C 10 0.70 1.96 0.033 15. BD ( 1) C 8 - C 9 /106. RY*( 2) C 10 1.43 1.40 0.040 15. BD ( 1) C 8 - C 9 /145. BD*( 1) C 7 - C 8 2.62 1.28 0.052 15. BD ( 1) C 8 - C 9 /146. BD*( 1) C 7 - H 16 2.36 1.16 0.047 15. BD ( 1) C 8 - C 9 /149. BD*( 1) C 8 - H 15 1.14 1.16 0.033 15. BD ( 1) C 8 - C 9 /150. BD*( 1) C 9 - C 10 2.44 1.27 0.050 15. BD ( 1) C 8 - C 9 /151. BD*( 1) C 9 - H 14 1.14 1.16 0.033 15. BD ( 1) C 8 - C 9 /154. BD*( 1) C 10 - H 13 2.35 1.16 0.047 16. BD ( 2) C 8 - C 9 / 78. RY*( 4) C 7 1.64 0.99 0.039 16. BD ( 2) C 8 - C 9 /108. RY*( 4) C 10 1.17 0.98 0.033 16. BD ( 2) C 8 - C 9 /143. BD*( 2) C 6 - C 7 19.65 0.28 0.067 16. BD ( 2) C 8 - C 9 /153. BD*( 2) C 10 - C 11 20.05 0.28 0.068 17. BD ( 1) C 8 - H 15 / 75. RY*( 1) C 7 1.06 1.81 0.039 17. BD ( 1) C 8 - H 15 / 95. RY*( 1) C 9 1.11 1.80 0.040 17. BD ( 1) C 8 - H 15 /142. BD*( 1) C 6 - C 7 3.85 1.09 0.058 17. BD ( 1) C 8 - H 15 /145. BD*( 1) C 7 - C 8 0.83 1.11 0.027 17. BD ( 1) C 8 - H 15 /147. BD*( 1) C 8 - C 9 0.77 1.10 0.026 17. BD ( 1) C 8 - H 15 /150. BD*( 1) C 9 - C 10 3.48 1.10 0.055 18. BD ( 1) C 9 - C 10 / 85. RY*( 1) C 8 0.69 1.96 0.033 18. BD ( 1) C 9 - C 10 / 86. RY*( 2) C 8 1.44 1.39 0.040 18. BD ( 1) C 9 - C 10 /115. RY*( 1) C 11 0.83 1.98 0.036 18. BD ( 1) C 9 - C 10 /116. RY*( 2) C 11 1.31 1.49 0.040 18. BD ( 1) C 9 - C 10 /147. BD*( 1) C 8 - C 9 2.45 1.27 0.050 18. BD ( 1) C 9 - C 10 /149. BD*( 1) C 8 - H 15 2.41 1.16 0.047 18. BD ( 1) C 9 - C 10 /151. BD*( 1) C 9 - H 14 1.11 1.16 0.032 18. BD ( 1) C 9 - C 10 /152. BD*( 1) C 10 - C 11 2.60 1.28 0.052 18. BD ( 1) C 9 - C 10 /154. BD*( 1) C 10 - H 13 1.11 1.16 0.032 18. BD ( 1) C 9 - C 10 /155. BD*( 1) C 11 - H 12 2.32 1.16 0.046 19. BD ( 1) C 9 - H 14 / 85. RY*( 1) C 8 1.12 1.79 0.040 19. BD ( 1) C 9 - H 14 /105. RY*( 1) C 10 1.11 1.79 0.040 19. BD ( 1) C 9 - H 14 /145. BD*( 1) C 7 - C 8 3.51 1.11 0.056 19. BD ( 1) C 9 - H 14 /147. BD*( 1) C 8 - C 9 0.80 1.10 0.027 19. BD ( 1) C 9 - H 14 /150. BD*( 1) C 9 - C 10 0.77 1.10 0.026 19. BD ( 1) C 9 - H 14 /152. BD*( 1) C 10 - C 11 3.49 1.11 0.056 20. BD ( 1) C 10 - C 11 / 65. RY*( 1) C 6 2.52 1.89 0.062 20. BD ( 1) C 10 - C 11 / 95. RY*( 1) C 9 0.66 1.97 0.032 20. BD ( 1) C 10 - C 11 / 96. RY*( 2) C 9 1.38 1.39 0.039 20. BD ( 1) C 10 - C 11 /140. BD*( 1) C 5 - C 6 3.31 1.19 0.056 20. BD ( 1) C 10 - C 11 /144. BD*( 1) C 6 - C 11 3.00 1.26 0.055 20. BD ( 1) C 10 - C 11 /150. BD*( 1) C 9 - C 10 2.57 1.27 0.051 20. BD ( 1) C 10 - C 11 /151. BD*( 1) C 9 - H 14 2.28 1.16 0.046 20. BD ( 1) C 10 - C 11 /154. BD*( 1) C 10 - H 13 1.13 1.16 0.032 20. BD ( 1) C 10 - C 11 /155. BD*( 1) C 11 - H 12 1.27 1.16 0.034 21. BD ( 2) C 10 - C 11 / 70. RY*( 6) C 6 0.86 1.34 0.033 21. BD ( 2) C 10 - C 11 / 98. RY*( 4) C 9 1.59 1.22 0.043 21. BD ( 2) C 10 - C 11 /143. BD*( 2) C 6 - C 7 19.47 0.29 0.068 21. BD ( 2) C 10 - C 11 /148. BD*( 2) C 8 - C 9 19.37 0.28 0.066 22. BD ( 1) C 10 - H 13 / 95. RY*( 1) C 9 1.10 1.79 0.040 22. BD ( 1) C 10 - H 13 /115. RY*( 1) C 11 1.10 1.81 0.040 22. BD ( 1) C 10 - H 13 /144. BD*( 1) C 6 - C 11 3.94 1.09 0.059 22. BD ( 1) C 10 - H 13 /147. BD*( 1) C 8 - C 9 3.45 1.10 0.055 22. BD ( 1) C 10 - H 13 /150. BD*( 1) C 9 - C 10 0.73 1.10 0.025 22. BD ( 1) C 10 - H 13 /152. BD*( 1) C 10 - C 11 0.86 1.11 0.028 23. BD ( 1) C 11 - H 12 / 66. RY*( 2) C 6 1.27 1.82 0.043 23. BD ( 1) C 11 - H 12 /105. RY*( 1) C 10 1.15 1.79 0.041 23. BD ( 1) C 11 - H 12 /142. BD*( 1) C 6 - C 7 3.87 1.09 0.058 23. BD ( 1) C 11 - H 12 /144. BD*( 1) C 6 - C 11 0.96 1.09 0.029 23. BD ( 1) C 11 - H 12 /150. BD*( 1) C 9 - C 10 3.68 1.10 0.057 23. BD ( 1) C 11 - H 12 /152. BD*( 1) C 10 - C 11 0.82 1.11 0.027 24. CR ( 1) C 1 /137. BD*( 1) C 4 - C 5 0.67 10.74 0.076 25. CR ( 1) C 4 / 35. RY*( 3) C 1 1.36 10.73 0.108 25. CR ( 1) C 4 / 56. RY*( 2) C 5 2.18 10.90 0.138 25. CR ( 1) C 4 / 58. RY*( 4) C 5 0.53 11.27 0.069 25. CR ( 1) C 4 /137. BD*( 1) C 4 - C 5 0.98 10.73 0.092 25. CR ( 1) C 4 /140. BD*( 1) C 5 - C 6 1.31 10.55 0.105 25. CR ( 1) C 4 /141. BD*( 1) C 5 - H 17 0.76 10.51 0.080 26. CR ( 1) C 5 / 46. RY*( 2) C 4 2.80 10.81 0.155 26. CR ( 1) C 5 / 66. RY*( 2) C 6 1.07 11.34 0.099 26. CR ( 1) C 5 /135. BD*( 1) C 1 - C 4 0.96 10.47 0.090 26. CR ( 1) C 5 /137. BD*( 1) C 4 - C 5 0.87 10.72 0.086 26. CR ( 1) C 5 /139. BD*( 1) C 4 - H 18 0.80 10.51 0.082 26. CR ( 1) C 5 /142. BD*( 1) C 6 - C 7 0.59 10.61 0.071 26. CR ( 1) C 5 /144. BD*( 1) C 6 - C 11 0.86 10.61 0.086 27. CR ( 1) C 6 / 56. RY*( 2) C 5 0.86 10.90 0.086 27. CR ( 1) C 6 / 76. RY*( 2) C 7 1.40 10.84 0.110 27. CR ( 1) C 6 /116. RY*( 2) C 11 1.28 10.86 0.105 27. CR ( 1) C 6 /137. BD*( 1) C 4 - C 5 0.80 10.72 0.083 27. CR ( 1) C 6 /145. BD*( 1) C 7 - C 8 0.70 10.64 0.077 27. CR ( 1) C 6 /146. BD*( 1) C 7 - H 16 0.60 10.52 0.071 27. CR ( 1) C 6 /152. BD*( 1) C 10 - C 11 0.67 10.64 0.076 27. CR ( 1) C 6 /155. BD*( 1) C 11 - H 12 0.62 10.52 0.072 28. CR ( 1) C 7 / 65. RY*( 1) C 6 2.15 11.24 0.139 28. CR ( 1) C 7 / 86. RY*( 2) C 8 1.73 10.75 0.122 28. CR ( 1) C 7 /140. BD*( 1) C 5 - C 6 0.85 10.54 0.085 28. CR ( 1) C 7 /144. BD*( 1) C 6 - C 11 0.82 10.62 0.084 28. CR ( 1) C 7 /147. BD*( 1) C 8 - C 9 0.74 10.63 0.079 28. CR ( 1) C 7 /149. BD*( 1) C 8 - H 15 0.65 10.52 0.074 29. CR ( 1) C 8 / 76. RY*( 2) C 7 1.38 10.83 0.109 29. CR ( 1) C 8 / 79. RY*( 5) C 7 0.52 11.13 0.068 29. CR ( 1) C 8 / 96. RY*( 2) C 9 1.61 10.75 0.118 29. CR ( 1) C 8 /142. BD*( 1) C 6 - C 7 0.83 10.62 0.084 29. CR ( 1) C 8 /146. BD*( 1) C 7 - H 16 0.68 10.51 0.076 29. CR ( 1) C 8 /150. BD*( 1) C 9 - C 10 0.69 10.62 0.077 29. CR ( 1) C 8 /151. BD*( 1) C 9 - H 14 0.68 10.52 0.076 30. CR ( 1) C 9 / 86. RY*( 2) C 8 1.53 10.75 0.114 30. CR ( 1) C 9 / 89. RY*( 5) C 8 0.50 11.20 0.067 30. CR ( 1) C 9 /106. RY*( 2) C 10 1.51 10.76 0.114 30. CR ( 1) C 9 /145. BD*( 1) C 7 - C 8 0.72 10.63 0.079 30. CR ( 1) C 9 /149. BD*( 1) C 8 - H 15 0.68 10.52 0.076 30. CR ( 1) C 9 /152. BD*( 1) C 10 - C 11 0.73 10.64 0.079 30. CR ( 1) C 9 /154. BD*( 1) C 10 - H 13 0.66 10.52 0.075 31. CR ( 1) C 10 / 96. RY*( 2) C 9 1.60 10.75 0.117 31. CR ( 1) C 10 /116. RY*( 2) C 11 1.51 10.85 0.114 31. CR ( 1) C 10 /119. RY*( 5) C 11 0.52 11.15 0.068 31. CR ( 1) C 10 /144. BD*( 1) C 6 - C 11 0.84 10.62 0.085 31. CR ( 1) C 10 /147. BD*( 1) C 8 - C 9 0.68 10.63 0.076 31. CR ( 1) C 10 /151. BD*( 1) C 9 - H 14 0.67 10.52 0.075 31. CR ( 1) C 10 /155. BD*( 1) C 11 - H 12 0.67 10.52 0.075 32. CR ( 1) C 11 / 65. RY*( 1) C 6 0.73 11.24 0.081 32. CR ( 1) C 11 / 66. RY*( 2) C 6 1.45 11.34 0.115 32. CR ( 1) C 11 /106. RY*( 2) C 10 1.76 10.76 0.123 32. CR ( 1) C 11 /140. BD*( 1) C 5 - C 6 0.97 10.54 0.091 32. CR ( 1) C 11 /142. BD*( 1) C 6 - C 7 0.77 10.62 0.081 32. CR ( 1) C 11 /150. BD*( 1) C 9 - C 10 0.76 10.62 0.080 32. CR ( 1) C 11 /154. BD*( 1) C 10 - H 13 0.64 10.52 0.073 143. BD*( 2) C 6 - C 7 / 70. RY*( 6) C 6 1.09 1.05 0.070 143. BD*( 2) C 6 - C 7 / 77. RY*( 3) C 7 0.57 1.84 0.067 143. BD*( 2) C 6 - C 7 / 78. RY*( 4) C 7 1.62 0.70 0.070 143. BD*( 2) C 6 - C 7 /138. BD*( 2) C 4 - C 5 72.83 0.02 0.063 148. BD*( 2) C 8 - C 9 / 78. RY*( 4) C 7 0.51 0.71 0.041 148. BD*( 2) C 8 - C 9 / 88. RY*( 4) C 8 2.13 0.69 0.083 148. BD*( 2) C 8 - C 9 / 97. RY*( 3) C 9 0.92 1.64 0.084 148. BD*( 2) C 8 - C 9 / 98. RY*( 4) C 9 0.59 0.93 0.051 153. BD*( 2) C 10 - C 11 /108. RY*( 4) C 10 2.21 0.69 0.089 153. BD*( 2) C 10 - C 11 /118. RY*( 4) C 11 2.42 0.73 0.095 153. BD*( 2) C 10 - C 11 /138. BD*( 2) C 4 - C 5 0.85 0.02 0.008 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H10) 1. BD ( 1) C 1 - H 2 1.99069 -0.49581 139(v),46(v) 2. BD ( 1) C 1 - H 3 1.97921 -0.49275 138(v),137(v),47(v) 3. BD ( 1) C 1 - C 4 1.98723 -0.61634 140(v),137(g),55(v),134(g) 136(g) 4. BD ( 1) C 1 - H 19 1.97921 -0.49275 138(v),137(v),47(v) 5. BD ( 1) C 4 - C 5 1.98457 -0.72400 140(g),65(v),135(g),141(g) 142(v),139(g),33(v),66(v) 6. BD ( 2) C 4 - C 5 1.91615 -0.25517 143(v),134(v),136(v),67(v) 7. BD ( 1) C 4 - H 18 1.97778 -0.50818 141(v),133(v),56(v),137(g) 33(v) 8. BD ( 1) C 5 - C 6 1.97595 -0.63868 137(g),135(v),144(g),142(g) 145(v),152(v),45(v),75(v) 115(v) 9. BD ( 1) C 5 - H 17 1.97765 -0.49963 139(v),144(v),137(g),65(v) 46(v),45(v) 10. BD ( 1) C 6 - C 7 1.97537 -0.67251 144(g),145(g),155(v),149(v) 140(g),137(v),86(v),55(v) 146(g),85(v),116(v) 11. BD ( 2) C 6 - C 7 1.63043 -0.23132 148(v),153(v),138(v),88(v) 57(v),118(v),117(v) 12. BD ( 1) C 6 - C 11 1.97437 -0.67303 142(g),152(g),140(g),146(v) 154(v),106(v),141(v),155(g) 105(v),55(v) 13. BD ( 1) C 7 - C 8 1.98061 -0.68190 140(v),142(g),147(g),151(v) 66(v),96(v),146(g),149(g) 95(v) 14. BD ( 1) C 7 - H 16 1.98227 -0.50976 144(v),147(v),66(v),85(v) 142(g),145(g) 15. BD ( 1) C 8 - C 9 1.98073 -0.68066 145(g),150(g),146(v),154(v) 76(v),106(v),149(g),151(g) 105(v),75(v) 16. BD ( 2) C 8 - C 9 1.66626 -0.23673 153(v),143(v),78(v),108(v) 17. BD ( 1) C 8 - H 15 1.98274 -0.51187 142(v),150(v),95(v),75(v) 145(g),147(g) 18. BD ( 1) C 9 - C 10 1.98076 -0.67885 152(g),147(g),149(v),155(v) 86(v),116(v),151(g),154(g) 115(v),85(v) 19. BD ( 1) C 9 - H 14 1.98327 -0.51286 145(v),152(v),85(v),105(v) 147(g),150(g) 20. BD ( 1) C 10 - C 11 1.98029 -0.68317 140(v),144(g),150(g),65(v) 151(v),96(v),155(g),154(g) 95(v) 21. BD ( 2) C 10 - C 11 1.68594 -0.23818 143(v),148(v),98(v),70(v) 22. BD ( 1) C 10 - H 13 1.98280 -0.51166 144(v),147(v),95(v),115(v) 152(g),150(g) 23. BD ( 1) C 11 - H 12 1.98154 -0.51125 142(v),150(v),66(v),105(v) 144(g),152(g) 24. CR ( 1) C 1 1.99942 -10.05307 137(v) 25. CR ( 1) C 4 1.99908 -10.04474 56(v),35(v),140(v),137(g) 141(v),58(v) 26. CR ( 1) C 5 1.99903 -10.03477 46(v),66(v),135(v),137(g) 144(v),139(v),142(v) 27. CR ( 1) C 6 1.99901 -10.04170 76(v),116(v),56(v),137(v) 145(v),152(v),155(v),146(v) 28. CR ( 1) C 7 1.99907 -10.03584 65(v),86(v),140(v),144(v) 147(v),149(v) 29. CR ( 1) C 8 1.99910 -10.03857 96(v),76(v),142(v),150(v) 151(v),146(v),79(v) 30. CR ( 1) C 9 1.99910 -10.03898 86(v),106(v),152(v),145(v) 149(v),154(v),89(v) 31. CR ( 1) C 10 1.99911 -10.03943 96(v),116(v),144(v),147(v) 151(v),155(v),119(v) 32. CR ( 1) C 11 1.99905 -10.03578 106(v),66(v),140(v),142(v) 150(v),65(v),154(v) 33. RY*( 1) C 1 0.00264 0.77905 34. RY*( 2) C 1 0.00058 1.78060 35. RY*( 3) C 1 0.00049 0.68651 36. RY*( 4) C 1 0.00001 4.17299 37. RY*( 5) C 1 0.00001 0.92555 38. RY*( 6) C 1 0.00001 1.92030 39. RY*( 7) C 1 0.00001 1.16203 40. RY*( 8) C 1 0.00001 2.19229 41. RY*( 9) C 1 0.00001 2.10952 42. RY*( 10) C 1 0.00000 1.86351 43. RY*( 1) H 2 0.00099 0.65887 44. RY*( 1) H 3 0.00110 0.64701 45. RY*( 1) C 4 0.00375 1.18982 46. RY*( 2) C 4 0.00234 0.77378 47. RY*( 3) C 4 0.00179 0.84484 48. RY*( 4) C 4 0.00030 1.61952 49. RY*( 5) C 4 0.00012 1.73004 50. RY*( 6) C 4 0.00008 1.84135 51. RY*( 7) C 4 0.00006 2.70034 52. RY*( 8) C 4 0.00000 1.80778 53. RY*( 9) C 4 0.00001 3.43901 54. RY*( 10) C 4 0.00001 2.32164 55. RY*( 1) C 5 0.00569 1.22007 56. RY*( 2) C 5 0.00293 0.86006 57. RY*( 3) C 5 0.00087 1.33986 58. RY*( 4) C 5 0.00033 1.22743 59. RY*( 5) C 5 0.00014 1.25736 60. RY*( 6) C 5 0.00007 2.37933 61. RY*( 7) C 5 0.00004 3.28817 62. RY*( 8) C 5 0.00001 1.80144 63. RY*( 9) C 5 0.00001 2.52721 64. RY*( 10) C 5 0.00001 2.73517 65. RY*( 1) C 6 0.00621 1.20560 66. RY*( 2) C 6 0.00517 1.30716 67. RY*( 3) C 6 0.00076 1.62465 68. RY*( 4) C 6 0.00060 1.82555 69. RY*( 5) C 6 0.00030 1.17039 70. RY*( 6) C 6 0.00026 1.09791 71. RY*( 7) C 6 0.00014 2.53999 72. RY*( 8) C 6 0.00008 2.73171 73. RY*( 9) C 6 0.00005 3.15740 74. RY*( 10) C 6 0.00001 2.78917 75. RY*( 1) C 7 0.00489 1.29918 76. RY*( 2) C 7 0.00244 0.79634 77. RY*( 3) C 7 0.00062 1.88823 78. RY*( 4) C 7 0.00049 0.74958 79. RY*( 5) C 7 0.00025 1.09510 80. RY*( 6) C 7 0.00009 2.41237 81. RY*( 7) C 7 0.00005 3.34792 82. RY*( 8) C 7 0.00002 1.75821 83. RY*( 9) C 7 0.00002 2.45783 84. RY*( 10) C 7 0.00001 2.88019 85. RY*( 1) C 8 0.00483 1.27890 86. RY*( 2) C 8 0.00292 0.71576 87. RY*( 3) C 8 0.00065 1.95131 88. RY*( 4) C 8 0.00039 0.73300 89. RY*( 5) C 8 0.00025 1.16586 90. RY*( 6) C 8 0.00010 2.37627 91. RY*( 7) C 8 0.00005 3.44001 92. RY*( 8) C 8 0.00001 2.19209 93. RY*( 9) C 8 0.00000 1.70187 94. RY*( 10) C 8 0.00001 2.95006 95. RY*( 1) C 9 0.00470 1.28321 96. RY*( 2) C 9 0.00268 0.70959 97. RY*( 3) C 9 0.00061 1.68022 98. RY*( 4) C 9 0.00055 0.97908 99. RY*( 5) C 9 0.00021 1.14422 100. RY*( 6) C 9 0.00010 2.37259 101. RY*( 7) C 9 0.00005 3.39508 102. RY*( 8) C 9 0.00001 2.14337 103. RY*( 9) C 9 0.00000 1.72585 104. RY*( 10) C 9 0.00001 3.04146 105. RY*( 1) C 10 0.00488 1.27725 106. RY*( 2) C 10 0.00290 0.72027 107. RY*( 3) C 10 0.00067 1.95210 108. RY*( 4) C 10 0.00037 0.73852 109. RY*( 5) C 10 0.00027 1.14398 110. RY*( 6) C 10 0.00010 2.37263 111. RY*( 7) C 10 0.00005 3.43946 112. RY*( 8) C 10 0.00001 2.19730 113. RY*( 9) C 10 0.00000 1.69497 114. RY*( 10) C 10 0.00001 2.96516 115. RY*( 1) C 11 0.00454 1.29923 116. RY*( 2) C 11 0.00250 0.81400 117. RY*( 3) C 11 0.00058 1.89168 118. RY*( 4) C 11 0.00042 0.77223 119. RY*( 5) C 11 0.00026 1.11217 120. RY*( 6) C 11 0.00009 2.46591 121. RY*( 7) C 11 0.00004 3.53261 122. RY*( 8) C 11 0.00004 2.26899 123. RY*( 9) C 11 0.00001 1.73841 124. RY*( 10) C 11 0.00001 2.85136 125. RY*( 1) H 12 0.00098 0.63118 126. RY*( 1) H 13 0.00087 0.56857 127. RY*( 1) H 14 0.00083 0.56783 128. RY*( 1) H 15 0.00086 0.56838 129. RY*( 1) H 16 0.00110 0.58632 130. RY*( 1) H 17 0.00147 0.62632 131. RY*( 1) H 18 0.00119 0.66004 132. RY*( 1) H 19 0.00110 0.64701 133. BD*( 1) C 1 - H 2 0.00692 0.45334 134. BD*( 1) C 1 - H 3 0.01032 0.44594 135. BD*( 1) C 1 - C 4 0.00845 0.44021 136. BD*( 1) C 1 - H 19 0.01032 0.44594 137. BD*( 1) C 4 - C 5 0.01302 0.68271 138. BD*( 2) C 4 - C 5 0.09092 0.06315 139. BD*( 1) C 4 - H 18 0.01788 0.47508 140. BD*( 1) C 5 - C 6 0.02351 0.50346 141. BD*( 1) C 5 - H 17 0.01626 0.46596 142. BD*( 1) C 6 - C 7 0.02045 0.57946 143. BD*( 2) C 6 - C 7 0.37008 0.04734 153(v),148(v),138(v),78(g) 70(g),77(g) 144. BD*( 1) C 6 - C 11 0.02415 0.57950 145. BD*( 1) C 7 - C 8 0.01416 0.59484 146. BD*( 1) C 7 - H 16 0.01299 0.47587 147. BD*( 1) C 8 - C 9 0.01569 0.59090 148. BD*( 2) C 8 - C 9 0.33492 0.04454 153(v),143(v),88(g),97(g) 98(g),78(v) 149. BD*( 1) C 8 - H 15 0.01219 0.48068 150. BD*( 1) C 9 - C 10 0.01586 0.58610 151. BD*( 1) C 9 - H 14 0.01215 0.48176 152. BD*( 1) C 10 - C 11 0.01414 0.59909 153. BD*( 2) C 10 - C 11 0.31103 0.04633 143(v),148(v),118(g),108(g) 138(r) 154. BD*( 1) C 10 - H 13 0.01216 0.48049 155. BD*( 1) C 11 - H 12 0.01346 0.48027 ------------------------------- Total Lewis 62.52781 ( 97.6997%) Valence non-Lewis 1.38101 ( 2.1578%) Rydberg non-Lewis 0.09118 ( 0.1425%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-2-21\SP\RB3LYP\6-31G(d)\C9H10\AJELLISON\23-Sep-2020\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\C 9H10 benzylic\\0,1\C\H,1,1.095224724\H,1,1.098954515,2,108.0268615\C,1 ,1.500063317,2,111.5978073,3,122.6349843,0\C,4,1.3413768,1,124.5105674 ,2,0.,0\C,5,1.471204379,4,127.8032331,1,180.,0\C,6,1.406313216,5,118.7 744096,4,180.,0\C,7,1.39409718,6,121.3852782,5,180.,0\C,8,1.394938008, 7,120.0884833,6,0.,0\C,9,1.398300516,8,119.3389511,7,0.,0\C,10,1.39154 6506,9,120.4903335,8,0.,0\H,11,1.086274658,10,119.1760215,9,180.,0\H,1 0,1.087114741,9,119.9637168,8,180.,0\H,9,1.086629596,10,120.2846068,11 ,180.,0\H,8,1.087015988,9,120.1714884,10,180.,0\H,7,1.087863708,8,119. 6507852,9,180.,0\H,5,1.091276979,6,114.5116178,7,0.,0\H,4,1.090110787, 5,119.7990689,6,0.,0\H,1,1.098954515,2,108.0268615,3,-114.7300314,0\\V ersion=ES64L-G16RevC.01\State=1-A'\HF=-348.9680409\RMSD=8.633e-09\Dipo le=0.0863174,0.1347894,-0.0281694\Quadrupole=-2.5568384,0.7233797,1.83 34587,3.5609352,-0.0981621,-0.1532855\PG=CS [SG(C9H8),X(H2)]\\@ The archive entry for this job was punched. Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 11.3 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 23 11:06:31 2020.