Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147375/Gau-2858226.inp" -scrdir="/scratch/webmo-1704971/147375/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2858227. 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 12-Sep-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ----------------------------------------------------------------- #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; -------------- anti-staggered -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 H 5 B5 4 A4 2 D3 0 H 5 B6 4 A5 2 D4 0 H 5 B7 4 A6 2 D5 0 H 4 B8 2 A7 1 D6 0 H 4 B9 2 A8 1 D7 0 C 2 B10 1 A9 3 D8 0 H 11 B11 2 A10 1 D9 0 H 11 B12 2 A11 1 D10 0 H 11 B13 2 A12 1 D11 0 C 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 H 15 B16 1 A15 2 D14 0 H 15 B17 1 A16 2 D15 0 Br 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.5375 B2 1.0993 B3 1.54709 B4 1.53376 B5 1.0963 B6 1.09567 B7 1.09574 B8 1.09818 B9 1.0947 B10 1.54457 B11 1.09564 B12 1.09398 B13 1.09654 B14 1.52375 B15 1.09628 B16 1.09296 B17 1.09511 B18 2.01643 B19 1.09185 A1 107.02659 A2 114.14478 A3 115.91008 A4 112.46801 A5 110.24215 A6 111.20788 A7 107.37041 A8 108.57545 A9 109.75845 A10 109.84994 A11 112.13068 A12 111.86191 A13 115.27337 A14 110.29645 A15 110.81624 A16 111.00819 A17 110.16422 A18 110.65943 D1 -118.11591 D2 -55.26382 D3 -55.98606 D4 -175.71833 D5 65.60225 D6 -177.8701 D7 67.4031 D8 116.49623 D9 176.43183 D10 -64.15934 D11 57.06273 D12 -55.84261 D13 -65.13852 D14 175.36714 D15 55.05611 D16 65.24169 D17 177.87643 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.537502 3 1 0 1.051118 0.000000 1.859395 4 6 0 -0.665293 -1.245152 2.170330 5 6 0 -2.104963 -1.533870 1.727152 6 1 0 -2.774710 -0.683020 1.898545 7 1 0 -2.509861 -2.385386 2.285250 8 1 0 -2.147546 -1.795136 0.663872 9 1 0 -0.638742 -1.112801 3.260183 10 1 0 -0.047152 -2.121130 1.949134 11 6 0 -0.648521 1.300947 2.059651 12 1 0 -0.707003 1.274503 3.153408 13 1 0 -0.071924 2.188606 1.783274 14 1 0 -1.667808 1.431223 1.676930 15 6 0 0.773646 1.140208 -0.650546 16 1 0 0.298351 2.101295 -0.421990 17 1 0 0.795038 1.024771 -1.737184 18 1 0 1.806792 1.170343 -0.288653 19 35 0 0.792705 -1.718855 -0.695088 20 1 0 -1.020936 -0.037857 -0.385218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537502 0.000000 3 H 2.135930 1.099302 0.000000 4 C 2.589083 1.547090 2.143164 0.000000 5 C 3.125169 2.611435 3.511565 1.533758 0.000000 6 H 3.430744 2.880258 3.886517 2.199886 1.096304 7 H 4.148715 3.542399 4.307202 2.171582 1.095671 8 H 2.876663 2.932182 3.857880 2.183797 1.095736 9 H 3.503585 2.148010 2.460927 1.098180 2.162703 10 H 2.881065 2.161216 2.390280 1.094698 2.151450 11 C 2.520953 1.544565 2.149730 2.548558 3.204366 12 H 3.473931 2.176089 2.527809 2.704966 3.446079 13 H 2.824046 2.203537 2.461100 3.506080 4.241843 14 H 2.764430 2.202141 3.078027 2.900252 2.997566 15 C 1.523749 2.585760 2.770716 3.964571 4.592442 16 H 2.163915 2.888610 3.191679 4.341364 4.858925 17 H 2.167960 3.522189 3.748481 4.749082 5.192136 18 H 2.171985 2.822949 2.560245 4.241747 5.165081 19 Br 2.016430 2.926995 3.089760 3.249734 3.781262 20 H 1.091850 2.177291 3.055017 2.848661 2.806293 6 7 8 9 10 6 H 0.000000 7 H 1.765711 0.000000 8 H 1.776106 1.763103 0.000000 9 H 2.569267 2.463950 3.079431 0.000000 10 H 3.083877 2.499548 2.483913 1.756575 0.000000 11 C 2.912518 4.135762 3.712277 2.695840 3.476272 12 H 3.111590 4.171185 4.206618 2.390666 3.662786 13 H 3.945197 5.207391 4.629413 3.660852 4.312997 14 H 2.396742 3.955453 3.415527 3.168237 3.914056 15 C 4.734221 5.641819 4.344801 4.729132 4.250690 16 H 4.751947 5.945209 4.726910 4.976641 4.854943 17 H 5.373842 6.223464 4.730301 5.621265 4.918832 18 H 5.404530 6.156433 5.033701 4.877255 4.390739 19 Br 4.530600 4.498179 3.240010 4.249765 2.803407 20 H 2.950853 3.854762 2.336208 3.819755 3.276809 11 12 13 14 15 11 C 0.000000 12 H 1.095639 0.000000 13 H 1.093978 1.765270 0.000000 14 H 1.096537 1.768529 1.769685 0.000000 15 C 3.064892 4.084167 2.781655 3.385635 0.000000 16 H 2.774107 3.804970 2.237838 2.953006 1.096280 17 H 4.071375 5.122147 3.807855 4.229301 1.092962 18 H 3.400022 4.263543 2.976460 4.000552 1.095110 19 Br 4.334157 5.101003 4.707240 4.647965 2.859473 20 H 2.812201 3.787178 3.249634 2.613253 2.163043 16 17 18 19 20 16 H 0.000000 17 H 1.770688 0.000000 18 H 1.777595 1.772873 0.000000 19 Br 3.861672 2.934868 3.088855 0.000000 20 H 2.513531 2.500950 3.076542 2.492201 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012044 0.730623 0.383806 2 6 0 1.188475 0.386236 -0.544268 3 1 0 0.893766 0.682501 -1.561046 4 6 0 1.533476 -1.121008 -0.596019 5 6 0 1.823690 -1.788837 0.753868 6 1 0 2.628666 -1.288177 1.304537 7 1 0 2.129747 -2.830113 0.603645 8 1 0 0.930971 -1.803189 1.389072 9 1 0 2.404913 -1.235461 -1.254425 10 1 0 0.707234 -1.651449 -1.080086 11 6 0 2.425011 1.225086 -0.153130 12 1 0 3.281779 0.935551 -0.771630 13 1 0 2.260122 2.296302 -0.301786 14 1 0 2.707185 1.072075 0.895373 15 6 0 -0.442875 2.184372 0.345427 16 1 0 0.348396 2.840624 0.726287 17 1 0 -1.329987 2.330288 0.966963 18 1 0 -0.686071 2.492784 -0.676827 19 35 0 -1.592679 -0.399008 -0.079645 20 1 0 0.228121 0.424693 1.409405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2267910 1.1705477 0.8534188 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 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 **** 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 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 **** 7 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 **** 8 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 **** 9 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 **** 10 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 **** 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 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 **** 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 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 20 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 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 535.1968793708 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 146 RedAO= T EigKep= 7.41D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Keep R1 ints in memory in canonical form, NReq=61475010. 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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.19068574 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88573 -61.84775 -56.36796 -56.36444 -56.36434 Alpha occ. eigenvalues -- -10.24542 -10.20095 -10.18916 -10.18427 -10.18015 Alpha occ. eigenvalues -- -10.17363 -8.55840 -6.51143 -6.49967 -6.49961 Alpha occ. eigenvalues -- -2.62715 -2.62388 -2.62384 -2.61446 -2.61446 Alpha occ. eigenvalues -- -0.83752 -0.77232 -0.73217 -0.70878 -0.65181 Alpha occ. eigenvalues -- -0.61432 -0.54987 -0.47176 -0.46005 -0.44288 Alpha occ. eigenvalues -- -0.43731 -0.39753 -0.39160 -0.38756 -0.38432 Alpha occ. eigenvalues -- -0.36877 -0.33954 -0.32781 -0.32405 -0.31682 Alpha occ. eigenvalues -- -0.26451 -0.26231 Alpha virt. eigenvalues -- 0.00245 0.07896 0.10839 0.11701 0.12593 Alpha virt. eigenvalues -- 0.14346 0.15122 0.15985 0.16526 0.17554 Alpha virt. eigenvalues -- 0.18373 0.18785 0.20531 0.21102 0.22357 Alpha virt. eigenvalues -- 0.23654 0.23814 0.26540 0.27190 0.32479 Alpha virt. eigenvalues -- 0.42792 0.44358 0.45539 0.47190 0.47721 Alpha virt. eigenvalues -- 0.49207 0.51099 0.52548 0.53613 0.54220 Alpha virt. eigenvalues -- 0.55039 0.60357 0.61040 0.63111 0.64300 Alpha virt. eigenvalues -- 0.67916 0.68324 0.71352 0.73954 0.78917 Alpha virt. eigenvalues -- 0.81835 0.82318 0.82953 0.86334 0.87251 Alpha virt. eigenvalues -- 0.88557 0.89020 0.89323 0.91733 0.92046 Alpha virt. eigenvalues -- 0.93030 0.94442 0.95195 0.97816 0.98750 Alpha virt. eigenvalues -- 1.00639 1.01924 1.03432 1.09097 1.10289 Alpha virt. eigenvalues -- 1.30995 1.32133 1.40456 1.45631 1.54631 Alpha virt. eigenvalues -- 1.58684 1.61901 1.63764 1.68407 1.71317 Alpha virt. eigenvalues -- 1.74099 1.76844 1.84964 1.88402 1.91210 Alpha virt. eigenvalues -- 1.95324 1.97880 1.98800 2.03303 2.08243 Alpha virt. eigenvalues -- 2.10094 2.12858 2.14875 2.22515 2.28900 Alpha virt. eigenvalues -- 2.30528 2.32392 2.33643 2.35315 2.40072 Alpha virt. eigenvalues -- 2.46416 2.54320 2.61311 2.66493 2.74153 Alpha virt. eigenvalues -- 2.76771 4.10107 4.20856 4.25960 4.39048 Alpha virt. eigenvalues -- 4.43800 4.58864 8.67170 73.61788 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.88573 -61.84775 -56.36796 -56.36444 -56.36434 1 1 C 1S 0.00002 0.00016 -0.00049 -0.00011 0.00002 2 2S 0.00017 0.00147 -0.00284 -0.00055 0.00013 3 2PX 0.00018 0.00156 0.00046 0.00018 -0.00022 4 2PY 0.00010 0.00090 0.00032 -0.00017 -0.00001 5 2PZ 0.00004 0.00030 0.00027 0.00004 -0.00008 6 3S -0.00026 -0.00223 0.01084 0.00442 -0.00102 7 3PX -0.00023 -0.00201 -0.00131 -0.00135 0.00122 8 3PY -0.00017 -0.00153 -0.00004 0.00159 0.00018 9 3PZ 0.00021 0.00179 -0.00378 -0.00078 0.00055 10 4XX -0.00014 -0.00125 0.00024 -0.00012 0.00005 11 4YY -0.00007 -0.00062 -0.00038 0.00010 -0.00004 12 4ZZ -0.00002 -0.00016 -0.00100 -0.00026 -0.00001 13 4XY -0.00006 -0.00053 0.00077 -0.00007 0.00008 14 4XZ -0.00002 -0.00018 0.00032 0.00007 0.00005 15 4YZ -0.00004 -0.00034 0.00046 -0.00005 -0.00004 16 2 C 1S 0.00000 0.00002 0.00021 -0.00001 -0.00002 17 2S -0.00008 -0.00064 0.00089 0.00002 -0.00012 18 2PX -0.00000 -0.00000 -0.00046 0.00003 0.00029 19 2PY 0.00002 0.00018 -0.00029 0.00013 0.00012 20 2PZ 0.00003 0.00022 -0.00017 0.00001 0.00005 21 3S -0.00004 -0.00035 -0.00505 -0.00153 -0.00025 22 3PX -0.00057 -0.00496 0.00620 0.00002 -0.00238 23 3PY 0.00000 0.00001 0.00085 0.00024 -0.00148 24 3PZ -0.00005 -0.00050 0.00070 -0.00046 -0.00065 25 4XX 0.00010 0.00083 0.00008 0.00004 0.00001 26 4YY 0.00000 0.00001 0.00045 -0.00016 -0.00005 27 4ZZ 0.00005 0.00037 0.00033 -0.00001 0.00001 28 4XY 0.00001 0.00005 0.00006 0.00003 -0.00004 29 4XZ -0.00002 -0.00020 0.00012 -0.00006 -0.00005 30 4YZ 0.00001 0.00008 0.00002 0.00005 -0.00006 31 3 H 1S -0.00009 -0.00077 0.00079 -0.00006 -0.00041 32 2S 0.00013 0.00110 0.00071 0.00005 0.00043 33 4 C 1S 0.00000 0.00001 0.00011 -0.00008 0.00006 34 2S -0.00003 -0.00026 0.00029 -0.00026 0.00020 35 2PX 0.00002 0.00019 -0.00040 0.00040 -0.00005 36 2PY -0.00003 -0.00024 0.00017 -0.00019 -0.00008 37 2PZ -0.00005 -0.00043 0.00027 -0.00036 -0.00003 38 3S -0.00028 -0.00242 -0.00081 0.00015 -0.00188 39 3PX -0.00003 -0.00030 0.00021 -0.00186 0.00134 40 3PY 0.00037 0.00321 -0.00012 0.00149 0.00010 41 3PZ 0.00036 0.00320 -0.00215 0.00244 0.00053 42 4XX 0.00003 0.00023 0.00036 -0.00021 0.00006 43 4YY 0.00002 0.00017 0.00015 -0.00003 0.00012 44 4ZZ -0.00000 -0.00002 0.00022 -0.00019 0.00010 45 4XY -0.00001 -0.00006 -0.00020 -0.00005 0.00006 46 4XZ -0.00002 -0.00016 0.00003 0.00007 -0.00004 47 4YZ 0.00001 0.00006 -0.00003 0.00003 -0.00001 48 5 C 1S 0.00001 0.00008 -0.00008 0.00006 -0.00003 49 2S 0.00004 0.00039 -0.00034 0.00029 -0.00011 50 2PX 0.00002 0.00016 -0.00010 0.00004 0.00000 51 2PY -0.00001 -0.00007 0.00004 -0.00013 -0.00001 52 2PZ 0.00004 0.00036 -0.00014 0.00018 -0.00014 53 3S -0.00044 -0.00390 0.00309 -0.00282 0.00109 54 3PX 0.00008 0.00075 -0.00035 0.00111 -0.00049 55 3PY -0.00009 -0.00080 0.00060 -0.00022 0.00000 56 3PZ -0.00026 -0.00220 0.00001 -0.00063 0.00071 57 4XX -0.00000 -0.00001 -0.00006 -0.00002 -0.00003 58 4YY -0.00001 -0.00006 -0.00005 0.00001 -0.00008 59 4ZZ 0.00004 0.00031 -0.00016 0.00020 -0.00009 60 4XY -0.00001 -0.00010 -0.00002 0.00003 -0.00000 61 4XZ -0.00000 -0.00004 0.00007 -0.00010 0.00002 62 4YZ -0.00000 -0.00003 0.00000 0.00002 0.00004 63 6 H 1S 0.00004 0.00038 -0.00023 0.00013 -0.00006 64 2S 0.00008 0.00071 -0.00029 0.00005 -0.00020 65 7 H 1S 0.00002 0.00017 -0.00013 0.00013 -0.00003 66 2S -0.00004 -0.00035 0.00005 0.00004 0.00000 67 8 H 1S -0.00007 -0.00063 0.00016 -0.00027 0.00019 68 2S 0.00051 0.00448 -0.00137 0.00236 -0.00139 69 9 H 1S 0.00004 0.00039 -0.00011 0.00037 0.00003 70 2S 0.00018 0.00154 -0.00098 0.00142 -0.00009 71 10 H 1S -0.00003 -0.00029 0.00008 -0.00065 0.00001 72 2S 0.00063 0.00551 -0.00056 0.00254 0.00164 73 11 C 1S -0.00001 -0.00005 0.00004 0.00000 -0.00001 74 2S -0.00003 -0.00024 0.00024 0.00000 -0.00014 75 2PX -0.00002 -0.00017 0.00021 -0.00000 -0.00011 76 2PY -0.00002 -0.00017 0.00006 -0.00005 -0.00006 77 2PZ -0.00001 -0.00008 -0.00005 -0.00001 -0.00001 78 3S 0.00044 0.00386 -0.00322 0.00014 0.00192 79 3PX -0.00006 -0.00053 0.00003 -0.00022 -0.00055 80 3PY -0.00005 -0.00043 0.00107 0.00007 -0.00049 81 3PZ 0.00000 0.00001 0.00074 0.00008 -0.00040 82 4XX -0.00001 -0.00008 0.00003 0.00003 0.00006 83 4YY -0.00001 -0.00005 -0.00002 0.00001 0.00003 84 4ZZ -0.00000 -0.00003 0.00002 0.00001 0.00000 85 4XY 0.00000 0.00002 -0.00007 0.00002 0.00006 86 4XZ -0.00001 -0.00008 0.00006 -0.00000 0.00002 87 4YZ 0.00000 0.00004 -0.00012 -0.00001 0.00003 88 12 H 1S -0.00001 -0.00010 0.00021 0.00005 -0.00007 89 2S -0.00003 -0.00022 0.00055 0.00002 -0.00016 90 13 H 1S 0.00000 0.00002 -0.00007 -0.00005 -0.00001 91 2S -0.00009 -0.00081 0.00021 0.00003 -0.00012 92 14 H 1S 0.00000 0.00000 -0.00007 -0.00002 -0.00006 93 2S -0.00009 -0.00078 0.00036 0.00004 0.00011 94 15 C 1S 0.00001 0.00007 0.00019 0.00011 -0.00004 95 2S -0.00006 -0.00052 0.00092 0.00064 -0.00023 96 2PX 0.00001 0.00011 -0.00024 -0.00016 0.00011 97 2PY -0.00000 -0.00002 -0.00015 -0.00008 0.00004 98 2PZ 0.00002 0.00017 -0.00018 -0.00009 0.00002 99 3S -0.00014 -0.00117 -0.00519 -0.00307 0.00102 100 3PX -0.00013 -0.00111 0.00184 0.00058 -0.00094 101 3PY -0.00045 -0.00391 0.00383 0.00283 -0.00083 102 3PZ -0.00023 -0.00204 0.00205 0.00079 -0.00014 103 4XX 0.00004 0.00032 0.00042 0.00017 -0.00015 104 4YY 0.00010 0.00082 -0.00006 -0.00019 0.00003 105 4ZZ 0.00005 0.00043 0.00021 0.00013 0.00001 106 4XY 0.00001 0.00012 -0.00019 -0.00001 0.00002 107 4XZ 0.00000 0.00003 0.00007 0.00007 0.00002 108 4YZ 0.00001 0.00010 -0.00016 -0.00001 0.00005 109 16 H 1S 0.00004 0.00037 -0.00010 -0.00005 0.00003 110 2S 0.00027 0.00233 -0.00160 -0.00088 0.00055 111 17 H 1S -0.00006 -0.00049 0.00048 0.00054 0.00003 112 2S 0.00034 0.00292 0.00003 -0.00096 -0.00087 113 18 H 1S -0.00008 -0.00068 0.00062 0.00036 -0.00032 114 2S 0.00016 0.00136 0.00074 -0.00000 0.00046 115 19 Br 1S 0.99479 -0.42153 0.00012 0.00005 0.00003 116 2S 0.03202 1.16638 -0.00196 0.00017 0.00006 117 3S -0.04245 -0.27685 0.00406 -0.00072 -0.00032 118 4S -0.04267 -0.39835 0.00266 -0.00050 -0.00019 119 5S -0.02404 -0.20829 -0.00194 0.00092 0.00027 120 6S -0.01959 -0.17014 0.01428 -0.00428 -0.00114 121 7PX 0.00002 0.00069 0.79463 -0.56252 -0.08180 122 7PY 0.00001 0.00046 0.53069 0.78465 -0.23943 123 7PZ 0.00000 0.00019 0.20353 0.15030 0.94379 124 8PX -0.00007 -0.00056 0.05014 -0.03530 -0.00516 125 8PY -0.00003 -0.00023 0.03348 0.04922 -0.01502 126 8PZ -0.00001 -0.00004 0.01279 0.00943 0.05909 127 9PX 0.00033 0.00285 -0.01635 0.01087 0.00175 128 9PY 0.00014 0.00120 -0.01090 -0.01499 0.00456 129 9PZ 0.00003 0.00027 -0.00394 -0.00289 -0.01749 130 10PX -0.00064 -0.00557 0.00758 -0.00602 -0.00074 131 10PY -0.00029 -0.00248 0.00492 0.00676 -0.00184 132 10PZ -0.00009 -0.00077 0.00166 0.00135 0.00792 133 11XX 0.04064 0.35805 -0.00392 0.00075 0.00031 134 11YY 0.04063 0.35798 -0.00392 0.00068 0.00030 135 11ZZ 0.04062 0.35787 -0.00388 0.00069 0.00030 136 11XY -0.00000 0.00002 0.00004 -0.00000 -0.00001 137 11XZ -0.00000 0.00000 0.00002 -0.00001 -0.00002 138 11YZ 0.00001 0.00005 -0.00002 0.00001 0.00001 139 12XX 0.01060 0.09185 -0.00528 0.00051 0.00044 140 12YY 0.01064 0.09219 -0.00518 0.00138 0.00048 141 12ZZ 0.01071 0.09277 -0.00531 0.00123 0.00059 142 12XY -0.00000 -0.00003 -0.00042 -0.00005 0.00007 143 12XZ -0.00000 -0.00002 -0.00016 0.00007 0.00035 144 12YZ -0.00004 -0.00035 0.00010 -0.00005 0.00010 145 20 H 1S 0.00000 0.00003 0.00021 0.00001 0.00011 146 2S 0.00023 0.00200 -0.00123 0.00017 -0.00102 6 7 8 9 10 O O O O O Eigenvalues -- -10.24542 -10.20095 -10.18916 -10.18427 -10.18015 1 1 C 1S 0.99323 -0.00247 -0.00210 -0.00000 0.00002 2 2S 0.04998 -0.00042 -0.00022 -0.00025 -0.00010 3 2PX -0.00048 0.00002 0.00004 -0.00015 -0.00006 4 2PY -0.00020 0.00002 -0.00017 -0.00008 0.00017 5 2PZ -0.00015 0.00005 0.00000 -0.00003 0.00003 6 3S -0.02120 0.00568 0.00384 0.00091 -0.00028 7 3PX 0.00043 0.00227 -0.00074 0.00099 0.00038 8 3PY -0.00046 -0.00102 0.00219 0.00041 -0.00109 9 3PZ 0.00134 -0.00145 0.00033 0.00023 0.00017 10 4XX -0.00878 -0.00025 -0.00017 -0.00003 -0.00005 11 4YY -0.00871 -0.00014 -0.00037 -0.00009 -0.00008 12 4ZZ -0.00853 -0.00022 -0.00007 -0.00008 -0.00006 13 4XY -0.00013 0.00001 0.00006 -0.00001 -0.00001 14 4XZ 0.00001 0.00018 0.00002 -0.00004 -0.00003 15 4YZ -0.00009 -0.00006 0.00000 0.00001 0.00000 16 2 C 1S 0.00221 0.99319 0.00025 -0.00602 -0.00482 17 2S -0.00020 0.05046 -0.00015 -0.00036 -0.00039 18 2PX 0.00006 0.00000 0.00006 -0.00009 -0.00001 19 2PY 0.00001 0.00007 -0.00017 -0.00007 0.00005 20 2PZ -0.00004 0.00023 -0.00002 -0.00003 0.00003 21 3S 0.00487 -0.02334 0.00026 0.00304 0.00414 22 3PX -0.00254 -0.00029 -0.00036 0.00166 0.00020 23 3PY 0.00053 0.00015 0.00123 0.00141 -0.00230 24 3PZ 0.00109 -0.00174 0.00007 0.00001 -0.00034 25 4XX -0.00026 -0.00868 -0.00004 -0.00023 -0.00011 26 4YY -0.00018 -0.00867 -0.00011 -0.00016 -0.00030 27 4ZZ -0.00025 -0.00853 -0.00005 -0.00005 -0.00006 28 4XY 0.00001 -0.00002 0.00001 -0.00010 0.00004 29 4XZ 0.00014 0.00006 -0.00003 -0.00003 0.00001 30 4YZ -0.00005 -0.00005 -0.00000 -0.00007 -0.00005 31 3 H 1S -0.00023 0.00016 -0.00006 -0.00017 -0.00014 32 2S -0.00014 0.00279 -0.00034 -0.00003 -0.00023 33 4 C 1S -0.00008 0.00461 -0.00019 -0.00127 0.99293 34 2S -0.00016 -0.00001 -0.00021 -0.00041 0.05023 35 2PX 0.00006 -0.00000 0.00001 -0.00012 0.00004 36 2PY -0.00006 0.00005 0.00001 -0.00010 0.00013 37 2PZ -0.00006 0.00001 -0.00001 -0.00007 0.00012 38 3S 0.00045 0.00493 0.00133 0.00148 -0.02000 39 3PX 0.00012 -0.00052 -0.00029 0.00055 0.00004 40 3PY -0.00001 0.00226 0.00059 0.00045 -0.00085 41 3PZ 0.00017 0.00007 0.00008 0.00050 -0.00123 42 4XX -0.00007 -0.00016 -0.00006 -0.00009 -0.00877 43 4YY -0.00006 -0.00038 0.00001 -0.00005 -0.00894 44 4ZZ -0.00005 -0.00013 -0.00007 -0.00011 -0.00889 45 4XY 0.00002 0.00007 -0.00003 0.00000 0.00007 46 4XZ -0.00006 0.00000 -0.00001 0.00001 -0.00002 47 4YZ 0.00000 0.00004 0.00002 0.00002 0.00003 48 5 C 1S -0.00003 -0.00019 -0.00003 -0.00011 0.01589 49 2S -0.00002 -0.00027 -0.00001 0.00004 0.00047 50 2PX 0.00007 0.00006 0.00002 -0.00003 -0.00000 51 2PY -0.00001 -0.00017 -0.00004 -0.00008 0.00001 52 2PZ 0.00001 0.00004 0.00002 0.00004 0.00008 53 3S 0.00013 0.00080 -0.00013 -0.00058 0.00511 54 3PX -0.00031 -0.00020 -0.00002 0.00009 -0.00041 55 3PY -0.00014 0.00061 0.00008 -0.00007 0.00116 56 3PZ 0.00017 0.00019 -0.00003 0.00023 -0.00194 57 4XX -0.00002 -0.00015 -0.00002 -0.00001 -0.00025 58 4YY -0.00006 -0.00006 -0.00002 -0.00004 -0.00029 59 4ZZ -0.00003 -0.00010 0.00000 -0.00001 -0.00056 60 4XY -0.00001 -0.00000 -0.00000 0.00001 0.00003 61 4XZ -0.00002 0.00001 -0.00001 0.00004 -0.00006 62 4YZ -0.00001 0.00001 0.00001 0.00003 0.00010 63 6 H 1S 0.00006 -0.00007 -0.00000 -0.00000 -0.00021 64 2S -0.00000 -0.00034 0.00003 -0.00009 -0.00007 65 7 H 1S -0.00001 -0.00002 0.00001 0.00003 -0.00017 66 2S -0.00002 0.00050 0.00012 0.00008 -0.00011 67 8 H 1S 0.00000 -0.00003 -0.00001 0.00005 -0.00020 68 2S -0.00045 -0.00051 0.00008 0.00002 -0.00004 69 9 H 1S -0.00005 -0.00014 -0.00004 -0.00009 0.00008 70 2S 0.00020 -0.00017 0.00006 -0.00042 0.00280 71 10 H 1S 0.00006 -0.00018 -0.00005 0.00001 0.00008 72 2S -0.00039 -0.00010 -0.00011 0.00036 0.00277 73 11 C 1S -0.00009 0.00582 -0.00027 0.99292 0.00109 74 2S -0.00025 -0.00000 0.00001 0.05008 -0.00030 75 2PX 0.00010 -0.00003 0.00008 -0.00006 -0.00000 76 2PY -0.00000 -0.00001 -0.00003 -0.00005 0.00018 77 2PZ -0.00005 0.00003 0.00002 0.00005 0.00000 78 3S 0.00090 0.00556 -0.00022 -0.01715 0.00130 79 3PX -0.00034 -0.00193 0.00015 0.00077 0.00007 80 3PY 0.00002 -0.00153 0.00005 0.00053 -0.00088 81 3PZ 0.00026 -0.00048 -0.00001 0.00009 0.00008 82 4XX -0.00005 -0.00035 -0.00007 -0.00916 -0.00010 83 4YY -0.00008 -0.00022 0.00003 -0.00909 -0.00006 84 4ZZ -0.00005 -0.00016 -0.00005 -0.00907 -0.00016 85 4XY 0.00002 -0.00012 0.00001 -0.00007 0.00001 86 4XZ -0.00005 -0.00010 0.00000 -0.00004 0.00000 87 4YZ 0.00004 -0.00010 0.00001 -0.00003 0.00002 88 12 H 1S -0.00003 -0.00019 0.00001 -0.00003 -0.00011 89 2S 0.00030 -0.00021 0.00000 0.00266 -0.00041 90 13 H 1S -0.00001 -0.00019 -0.00001 -0.00005 0.00001 91 2S -0.00037 0.00002 -0.00008 0.00275 0.00044 92 14 H 1S -0.00007 -0.00023 0.00006 -0.00002 -0.00009 93 2S -0.00025 -0.00005 -0.00011 0.00287 -0.00040 94 15 C 1S 0.00187 -0.00034 0.99292 0.00026 0.00011 95 2S -0.00026 -0.00021 0.05014 0.00003 -0.00019 96 2PX -0.00000 -0.00008 0.00010 -0.00008 -0.00003 97 2PY 0.00004 0.00006 -0.00013 0.00002 -0.00002 98 2PZ -0.00003 0.00006 -0.00002 -0.00002 -0.00001 99 3S 0.00560 0.00072 -0.01729 -0.00014 0.00141 100 3PX 0.00058 0.00019 -0.00047 -0.00008 0.00043 101 3PY -0.00237 -0.00001 0.00109 0.00013 -0.00055 102 3PZ -0.00013 -0.00018 0.00007 0.00003 -0.00003 103 4XX -0.00017 -0.00007 -0.00911 -0.00004 -0.00005 104 4YY -0.00040 -0.00007 -0.00922 0.00000 -0.00000 105 4ZZ -0.00011 -0.00006 -0.00910 -0.00005 -0.00007 106 4XY 0.00010 0.00001 0.00005 0.00005 -0.00003 107 4XZ 0.00000 -0.00006 -0.00000 0.00001 0.00000 108 4YZ 0.00006 -0.00002 0.00001 0.00001 0.00002 109 16 H 1S -0.00019 0.00001 -0.00005 -0.00001 -0.00007 110 2S 0.00000 -0.00038 0.00278 -0.00010 -0.00016 111 17 H 1S -0.00016 -0.00004 -0.00002 0.00001 -0.00003 112 2S -0.00027 0.00027 0.00256 -0.00001 0.00008 113 18 H 1S -0.00021 -0.00004 -0.00000 0.00007 -0.00006 114 2S -0.00012 -0.00031 0.00275 -0.00013 0.00002 115 19 Br 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 116 2S -0.00002 0.00002 0.00002 -0.00000 0.00001 117 3S 0.00006 -0.00006 -0.00007 0.00002 -0.00004 118 4S -0.00009 -0.00003 -0.00002 -0.00001 -0.00003 119 5S -0.00124 -0.00016 -0.00047 -0.00048 -0.00008 120 6S 0.00460 0.00005 0.00074 0.00133 0.00001 121 7PX 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 122 7PY 0.00001 -0.00000 -0.00001 -0.00000 0.00000 123 7PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 124 8PX -0.00004 0.00002 0.00001 0.00000 0.00003 125 8PY -0.00004 0.00001 0.00002 0.00000 -0.00000 126 8PZ -0.00001 0.00000 0.00000 0.00000 0.00001 127 9PX 0.00026 -0.00013 -0.00008 -0.00004 -0.00013 128 9PY 0.00025 -0.00007 -0.00016 -0.00003 0.00000 129 9PZ 0.00008 -0.00000 -0.00000 -0.00000 -0.00006 130 10PX 0.00177 -0.00009 0.00019 0.00045 0.00004 131 10PY 0.00117 0.00004 0.00029 0.00030 0.00003 132 10PZ 0.00036 0.00000 -0.00004 0.00008 0.00011 133 11XX -0.00003 0.00004 0.00006 -0.00002 0.00003 134 11YY -0.00002 0.00005 0.00003 -0.00001 0.00004 135 11ZZ -0.00001 0.00005 0.00008 -0.00000 0.00005 136 11XY -0.00002 -0.00000 -0.00001 -0.00001 0.00001 137 11XZ -0.00000 0.00002 -0.00000 -0.00000 -0.00000 138 11YZ 0.00000 -0.00001 0.00000 -0.00000 0.00000 139 12XX -0.00014 -0.00011 -0.00013 -0.00009 -0.00002 140 12YY -0.00043 -0.00005 0.00005 -0.00021 0.00000 141 12ZZ -0.00072 -0.00000 -0.00027 -0.00027 -0.00008 142 12XY 0.00056 -0.00004 0.00003 0.00014 -0.00003 143 12XZ 0.00014 -0.00013 0.00001 0.00002 0.00002 144 12YZ 0.00007 0.00007 -0.00002 0.00003 -0.00000 145 20 H 1S 0.00007 -0.00024 -0.00016 -0.00007 -0.00002 146 2S 0.00285 -0.00009 -0.00004 -0.00041 -0.00045 11 12 13 14 15 O O O O O Eigenvalues -- -10.17363 -8.55840 -6.51143 -6.49967 -6.49961 1 1 C 1S 0.00001 -0.00023 0.00028 -0.00001 0.00007 2 2S -0.00001 -0.00206 0.00199 -0.00007 0.00036 3 2PX -0.00008 -0.00221 -0.00023 0.00014 -0.00013 4 2PY 0.00007 -0.00128 -0.00017 0.00003 0.00011 5 2PZ -0.00002 -0.00041 -0.00016 0.00005 -0.00003 6 3S -0.00005 0.00285 -0.00663 0.00041 -0.00286 7 3PX 0.00009 0.00288 0.00089 -0.00078 0.00097 8 3PY -0.00039 0.00237 0.00008 -0.00023 -0.00099 9 3PZ 0.00004 -0.00254 0.00245 -0.00037 0.00055 10 4XX -0.00004 0.00183 -0.00031 -0.00002 0.00004 11 4YY -0.00008 0.00091 0.00011 0.00001 -0.00006 12 4ZZ 0.00002 0.00020 0.00051 0.00001 0.00014 13 4XY 0.00004 0.00090 -0.00053 -0.00004 0.00006 14 4XZ -0.00002 0.00033 -0.00022 -0.00002 -0.00004 15 4YZ -0.00001 0.00050 -0.00029 0.00005 0.00003 16 2 C 1S 0.00015 0.00001 -0.00012 0.00001 0.00000 17 2S -0.00023 0.00079 -0.00060 0.00007 -0.00001 18 2PX -0.00004 -0.00006 0.00028 -0.00020 0.00000 19 2PY 0.00014 -0.00027 0.00018 -0.00008 -0.00007 20 2PZ -0.00013 -0.00031 0.00012 -0.00003 -0.00000 21 3S 0.00066 0.00058 0.00297 0.00038 0.00095 22 3PX 0.00035 0.00730 -0.00413 0.00167 -0.00014 23 3PY -0.00040 0.00002 -0.00053 0.00097 -0.00022 24 3PZ 0.00031 0.00088 -0.00050 0.00046 0.00026 25 4XX -0.00012 -0.00102 0.00003 -0.00002 -0.00003 26 4YY -0.00006 0.00007 -0.00024 0.00004 0.00008 27 4ZZ -0.00009 -0.00038 -0.00017 -0.00000 -0.00000 28 4XY -0.00002 -0.00008 -0.00002 0.00002 -0.00003 29 4XZ 0.00001 0.00027 -0.00008 0.00003 0.00003 30 4YZ 0.00002 -0.00011 -0.00001 0.00003 -0.00003 31 3 H 1S -0.00001 0.00108 -0.00050 0.00028 0.00001 32 2S 0.00041 -0.00148 -0.00043 -0.00036 -0.00002 33 4 C 1S -0.01613 0.00003 -0.00007 -0.00003 0.00005 34 2S -0.00098 0.00035 -0.00026 -0.00012 0.00019 35 2PX -0.00003 -0.00034 0.00026 0.00001 -0.00026 36 2PY 0.00001 0.00036 -0.00011 0.00006 0.00012 37 2PZ -0.00018 0.00062 -0.00017 0.00004 0.00023 38 3S 0.00394 0.00310 0.00061 0.00117 0.00002 39 3PX 0.00051 0.00058 -0.00021 -0.00082 0.00128 40 3PY -0.00112 -0.00462 0.00016 -0.00021 -0.00103 41 3PZ 0.00203 -0.00489 0.00144 -0.00054 -0.00160 42 4XX 0.00003 -0.00020 -0.00019 -0.00002 0.00011 43 4YY -0.00006 -0.00017 -0.00009 -0.00006 0.00002 44 4ZZ -0.00020 0.00009 -0.00012 -0.00004 0.00011 45 4XY 0.00004 0.00006 0.00011 -0.00003 0.00004 46 4XZ -0.00005 0.00019 -0.00002 0.00002 -0.00003 47 4YZ 0.00012 -0.00007 0.00001 0.00000 -0.00001 48 5 C 1S 0.99280 -0.00012 0.00005 0.00002 -0.00004 49 2S 0.04997 -0.00064 0.00023 0.00006 -0.00020 50 2PX -0.00000 -0.00022 0.00007 -0.00000 -0.00004 51 2PY 0.00004 0.00010 -0.00003 0.00002 0.00008 52 2PZ 0.00001 -0.00052 0.00010 0.00008 -0.00013 53 3S -0.01731 0.00605 -0.00203 -0.00054 0.00190 54 3PX 0.00023 -0.00128 0.00026 0.00028 -0.00076 55 3PY -0.00053 0.00127 -0.00038 0.00003 0.00016 56 3PZ 0.00071 0.00305 -0.00005 -0.00046 0.00053 57 4XX -0.00908 0.00002 0.00003 0.00001 0.00002 58 4YY -0.00910 0.00005 0.00002 0.00004 -0.00000 59 4ZZ -0.00916 -0.00041 0.00008 0.00003 -0.00011 60 4XY 0.00001 0.00010 0.00002 0.00000 -0.00002 61 4XZ -0.00002 0.00006 -0.00004 -0.00001 0.00006 62 4YZ 0.00006 0.00001 0.00000 -0.00003 -0.00001 63 6 H 1S -0.00006 -0.00053 0.00014 0.00003 -0.00009 64 2S 0.00289 -0.00102 0.00019 0.00013 -0.00006 65 7 H 1S -0.00004 -0.00024 0.00008 0.00001 -0.00008 66 2S 0.00262 0.00053 -0.00003 -0.00001 -0.00000 67 8 H 1S -0.00004 0.00087 -0.00011 -0.00011 0.00019 68 2S 0.00287 -0.00660 0.00100 0.00084 -0.00174 69 9 H 1S -0.00014 -0.00056 0.00007 -0.00004 -0.00023 70 2S 0.00007 -0.00232 0.00069 -0.00002 -0.00098 71 10 H 1S -0.00016 0.00049 -0.00005 0.00004 0.00039 72 2S 0.00023 -0.00806 0.00038 -0.00135 -0.00173 73 11 C 1S 0.00009 0.00008 -0.00002 0.00001 -0.00000 74 2S 0.00004 0.00038 -0.00014 0.00009 -0.00001 75 2PX 0.00002 0.00024 -0.00015 0.00008 -0.00001 76 2PY 0.00003 0.00023 -0.00004 0.00005 0.00003 77 2PZ -0.00003 0.00011 0.00004 0.00001 0.00001 78 3S -0.00017 -0.00568 0.00217 -0.00135 0.00001 79 3PX 0.00007 0.00083 0.00001 0.00039 0.00011 80 3PY 0.00025 0.00072 -0.00076 0.00034 -0.00009 81 3PZ 0.00014 0.00003 -0.00052 0.00028 -0.00008 82 4XX -0.00000 0.00010 -0.00002 -0.00003 -0.00001 83 4YY -0.00006 0.00006 0.00002 -0.00001 -0.00000 84 4ZZ 0.00000 0.00004 -0.00001 0.00000 -0.00000 85 4XY -0.00001 -0.00005 0.00004 -0.00004 -0.00001 86 4XZ 0.00003 0.00009 -0.00003 -0.00001 0.00001 87 4YZ -0.00000 -0.00006 0.00007 -0.00002 0.00001 88 12 H 1S 0.00005 0.00014 -0.00014 0.00004 -0.00004 89 2S -0.00002 0.00034 -0.00040 0.00012 -0.00002 90 13 H 1S -0.00000 -0.00002 0.00004 0.00001 0.00003 91 2S -0.00007 0.00114 -0.00011 0.00008 -0.00002 92 14 H 1S 0.00002 0.00001 0.00005 0.00004 0.00001 93 2S -0.00021 0.00109 -0.00024 -0.00007 -0.00002 94 15 C 1S 0.00001 -0.00004 -0.00011 0.00002 -0.00006 95 2S -0.00007 0.00068 -0.00062 0.00012 -0.00041 96 2PX 0.00001 -0.00019 0.00015 -0.00007 0.00010 97 2PY -0.00001 -0.00002 0.00008 -0.00003 0.00005 98 2PZ 0.00001 -0.00026 0.00012 -0.00001 0.00006 99 3S 0.00047 0.00124 0.00313 -0.00049 0.00182 100 3PX 0.00004 0.00176 -0.00128 0.00065 -0.00046 101 3PY -0.00020 0.00580 -0.00257 0.00042 -0.00194 102 3PZ -0.00008 0.00301 -0.00140 0.00006 -0.00055 103 4XX -0.00002 -0.00034 -0.00022 0.00008 -0.00009 104 4YY 0.00002 -0.00103 0.00010 -0.00001 0.00014 105 4ZZ -0.00001 -0.00043 -0.00011 -0.00001 -0.00007 106 4XY -0.00001 -0.00021 0.00013 -0.00001 0.00002 107 4XZ -0.00000 -0.00004 -0.00004 -0.00001 -0.00003 108 4YZ 0.00000 -0.00015 0.00010 -0.00004 0.00001 109 16 H 1S -0.00001 -0.00050 0.00008 -0.00002 0.00005 110 2S 0.00001 -0.00345 0.00114 -0.00035 0.00067 111 17 H 1S -0.00002 0.00073 -0.00031 -0.00005 -0.00034 112 2S 0.00002 -0.00415 0.00009 0.00069 0.00069 113 18 H 1S -0.00002 0.00097 -0.00039 0.00019 -0.00025 114 2S -0.00007 -0.00184 -0.00044 -0.00034 0.00010 115 19 Br 1S 0.00000 0.16785 -0.00083 -0.00000 -0.00000 116 2S 0.00001 -0.93983 0.00531 -0.00005 -0.00007 117 3S -0.00004 0.86477 -0.00640 0.00015 0.00022 118 4S 0.00001 1.24519 -0.00591 -0.00002 0.00001 119 5S 0.00037 0.29919 0.00122 -0.00038 -0.00080 120 6S -0.00097 0.24750 -0.01039 0.00110 0.00268 121 7PX 0.00000 -0.00196 -0.34872 0.06681 0.24534 122 7PY -0.00000 -0.00125 -0.23438 0.07663 -0.35427 123 7PZ 0.00000 -0.00050 -0.09837 -0.41956 -0.02563 124 8PX -0.00001 0.00500 0.85572 -0.16398 -0.60214 125 8PY 0.00000 0.00313 0.57515 -0.18808 0.86949 126 8PZ -0.00001 0.00124 0.24138 1.02978 0.06290 127 9PX 0.00008 -0.00381 0.02328 -0.00431 -0.01537 128 9PY -0.00001 -0.00156 0.01563 -0.00477 0.02208 129 9PZ 0.00004 -0.00031 0.00638 0.02580 0.00165 130 10PX -0.00029 0.00817 -0.00630 0.00116 0.00467 131 10PY 0.00002 0.00367 -0.00414 0.00105 -0.00559 132 10PZ -0.00011 0.00112 -0.00157 -0.00649 -0.00046 133 11XX 0.00004 -0.43739 0.00433 -0.00056 -0.00184 134 11YY 0.00002 -0.43814 0.00313 -0.00044 0.00148 135 11ZZ 0.00002 -0.43855 0.00231 0.00070 -0.00009 136 11XY -0.00000 0.00116 0.00164 -0.00046 0.00075 137 11XZ 0.00001 0.00049 0.00069 0.00159 -0.00015 138 11YZ -0.00000 0.00026 0.00048 0.00100 0.00044 139 12XX 0.00012 -0.13194 0.00387 -0.00034 -0.00028 140 12YY 0.00026 -0.13248 0.00375 -0.00042 -0.00078 141 12ZZ 0.00025 -0.13337 0.00380 -0.00046 -0.00071 142 12XY 0.00002 0.00013 0.00035 -0.00006 0.00005 143 12XZ -0.00005 0.00006 0.00013 -0.00021 -0.00002 144 12YZ 0.00000 0.00052 -0.00004 -0.00005 0.00004 145 20 H 1S -0.00008 0.00001 -0.00010 -0.00005 -0.00000 146 2S 0.00000 -0.00293 0.00087 0.00074 -0.00020 16 17 18 19 20 O O O O O Eigenvalues -- -2.62715 -2.62388 -2.62384 -2.61446 -2.61446 1 1 C 1S -0.00044 -0.00002 0.00003 -0.00002 -0.00001 2 2S 0.00095 -0.00011 0.00010 -0.00011 -0.00004 3 2PX -0.00096 -0.00017 0.00025 0.00004 -0.00004 4 2PY -0.00067 -0.00019 -0.00037 0.00005 -0.00000 5 2PZ -0.00028 0.00051 0.00001 0.00012 0.00002 6 3S -0.00669 0.00072 -0.00119 0.00045 0.00052 7 3PX 0.00293 0.00137 -0.00148 -0.00015 0.00130 8 3PY 0.00241 0.00154 0.00210 0.00024 -0.00126 9 3PZ 0.00082 -0.00324 0.00027 -0.00090 -0.00082 10 4XX 0.00091 0.00003 -0.00004 -0.00004 0.00001 11 4YY 0.00053 -0.00002 0.00001 -0.00003 -0.00002 12 4ZZ 0.00019 -0.00007 -0.00004 -0.00001 0.00003 13 4XY 0.00064 -0.00001 -0.00003 -0.00001 0.00001 14 4XZ 0.00028 -0.00003 0.00003 -0.00001 -0.00004 15 4YZ 0.00019 0.00006 -0.00002 -0.00003 0.00003 16 2 C 1S 0.00002 -0.00002 -0.00002 0.00002 0.00007 17 2S 0.00001 -0.00001 -0.00019 0.00007 0.00034 18 2PX -0.00030 0.00032 -0.00024 -0.00004 -0.00016 19 2PY -0.00009 0.00019 -0.00010 -0.00009 -0.00007 20 2PZ 0.00007 0.00000 -0.00008 -0.00002 -0.00004 21 3S 0.00118 -0.00171 0.00270 -0.00014 -0.00224 22 3PX 0.00053 -0.00054 0.00066 0.00067 0.00176 23 3PY 0.00068 -0.00263 -0.00055 -0.00027 0.00095 24 3PZ 0.00047 -0.00076 0.00183 0.00042 -0.00046 25 4XX 0.00024 -0.00022 0.00006 0.00000 0.00010 26 4YY 0.00007 -0.00006 0.00009 0.00009 0.00008 27 4ZZ 0.00010 -0.00004 0.00004 0.00005 0.00006 28 4XY 0.00004 -0.00000 0.00009 0.00004 0.00003 29 4XZ -0.00005 -0.00004 -0.00003 0.00002 0.00009 30 4YZ -0.00005 -0.00007 -0.00002 -0.00003 0.00003 31 3 H 1S 0.00002 -0.00009 0.00010 0.00001 0.00018 32 2S 0.00008 0.00011 0.00071 0.00044 0.00002 33 4 C 1S 0.00001 0.00001 0.00007 0.00003 -0.00004 34 2S 0.00004 0.00011 0.00029 0.00011 -0.00020 35 2PX -0.00011 0.00012 -0.00031 -0.00022 0.00006 36 2PY -0.00002 -0.00007 0.00002 0.00011 0.00008 37 2PZ -0.00003 -0.00006 0.00012 0.00015 -0.00003 38 3S -0.00020 -0.00151 -0.00197 -0.00012 0.00161 39 3PX 0.00026 0.00013 0.00109 0.00061 -0.00095 40 3PY 0.00017 -0.00063 -0.00057 -0.00060 0.00013 41 3PZ -0.00003 0.00056 -0.00146 -0.00126 0.00026 42 4XX 0.00004 -0.00006 0.00024 0.00013 -0.00005 43 4YY 0.00003 -0.00002 0.00003 0.00000 -0.00003 44 4ZZ 0.00003 0.00001 0.00010 0.00005 -0.00004 45 4XY -0.00005 0.00006 -0.00005 -0.00002 -0.00005 46 4XZ -0.00002 0.00001 -0.00007 -0.00004 0.00005 47 4YZ -0.00000 0.00000 -0.00003 -0.00000 0.00001 48 5 C 1S -0.00001 -0.00001 -0.00005 -0.00002 0.00003 49 2S -0.00005 -0.00002 -0.00025 -0.00011 0.00014 50 2PX 0.00001 0.00000 0.00002 0.00001 0.00001 51 2PY -0.00006 -0.00001 0.00001 0.00003 -0.00002 52 2PZ -0.00002 -0.00003 -0.00008 0.00000 0.00009 53 3S 0.00034 0.00008 0.00199 0.00082 -0.00111 54 3PX -0.00017 0.00003 -0.00078 -0.00044 0.00041 55 3PY 0.00024 0.00002 0.00046 0.00024 -0.00008 56 3PZ 0.00011 0.00031 -0.00013 -0.00028 -0.00021 57 4XX -0.00001 -0.00001 -0.00001 0.00001 0.00001 58 4YY -0.00004 -0.00001 -0.00008 -0.00001 0.00004 59 4ZZ -0.00002 -0.00002 -0.00008 -0.00003 0.00004 60 4XY -0.00001 0.00001 -0.00005 -0.00003 0.00002 61 4XZ 0.00001 -0.00001 0.00005 0.00003 -0.00003 62 4YZ 0.00000 0.00000 -0.00004 -0.00004 0.00000 63 6 H 1S -0.00002 -0.00001 -0.00006 -0.00001 0.00003 64 2S -0.00011 -0.00017 -0.00004 0.00012 0.00012 65 7 H 1S 0.00001 0.00001 -0.00004 -0.00002 0.00003 66 2S 0.00015 -0.00002 0.00005 0.00003 0.00004 67 8 H 1S -0.00002 0.00007 -0.00000 -0.00007 -0.00009 68 2S -0.00025 -0.00031 -0.00080 -0.00015 0.00079 69 9 H 1S -0.00003 0.00009 -0.00011 -0.00012 0.00002 70 2S -0.00003 0.00024 -0.00066 -0.00071 0.00019 71 10 H 1S -0.00004 -0.00004 0.00031 0.00038 -0.00007 72 2S 0.00028 0.00040 -0.00036 -0.00132 -0.00060 73 11 C 1S 0.00006 -0.00003 0.00002 0.00000 0.00001 74 2S 0.00034 -0.00019 0.00014 0.00002 0.00009 75 2PX -0.00005 -0.00008 0.00007 0.00001 -0.00000 76 2PY 0.00002 -0.00003 0.00003 0.00002 0.00002 77 2PZ 0.00005 0.00002 0.00002 -0.00002 -0.00000 78 3S -0.00185 0.00184 -0.00121 -0.00028 -0.00081 79 3PX 0.00107 -0.00076 0.00032 0.00009 0.00035 80 3PY 0.00020 -0.00034 0.00064 0.00012 0.00014 81 3PZ -0.00021 -0.00051 -0.00018 0.00011 0.00032 82 4XX 0.00001 0.00007 -0.00002 -0.00001 -0.00001 83 4YY 0.00007 -0.00002 -0.00002 -0.00001 0.00000 84 4ZZ 0.00009 -0.00004 0.00002 0.00000 0.00001 85 4XY -0.00006 0.00004 -0.00007 -0.00002 -0.00002 86 4XZ -0.00002 0.00005 0.00001 0.00001 -0.00002 87 4YZ 0.00000 0.00001 0.00001 -0.00001 -0.00003 88 12 H 1S 0.00002 -0.00006 0.00002 0.00000 0.00003 89 2S -0.00027 -0.00018 0.00012 0.00007 -0.00001 90 13 H 1S 0.00009 -0.00009 0.00002 0.00000 0.00003 91 2S 0.00023 0.00004 -0.00022 0.00003 0.00004 92 14 H 1S 0.00012 -0.00002 0.00007 0.00002 0.00001 93 2S 0.00011 0.00013 0.00017 -0.00012 -0.00012 94 15 C 1S 0.00006 -0.00002 -0.00007 0.00003 -0.00007 95 2S 0.00027 -0.00007 -0.00034 0.00013 -0.00033 96 2PX -0.00008 0.00002 0.00022 -0.00007 0.00012 97 2PY -0.00033 0.00010 0.00034 -0.00006 0.00009 98 2PZ -0.00005 0.00002 0.00014 -0.00001 0.00006 99 3S -0.00034 -0.00044 -0.00025 -0.00053 0.00185 100 3PX 0.00019 -0.00077 -0.00130 0.00029 -0.00068 101 3PY 0.00033 0.00006 -0.00065 0.00060 -0.00112 102 3PZ 0.00022 0.00089 -0.00092 0.00039 -0.00001 103 4XX 0.00003 -0.00006 -0.00017 0.00005 -0.00014 104 4YY 0.00024 -0.00003 -0.00012 -0.00000 -0.00002 105 4ZZ 0.00017 -0.00005 -0.00014 0.00004 -0.00009 106 4XY 0.00000 0.00007 -0.00001 0.00000 -0.00000 107 4XZ -0.00004 -0.00000 -0.00004 0.00004 -0.00003 108 4YZ 0.00000 -0.00013 0.00000 -0.00003 -0.00004 109 16 H 1S -0.00001 0.00003 0.00011 -0.00003 0.00001 110 2S -0.00039 0.00009 0.00104 -0.00033 0.00045 111 17 H 1S 0.00007 -0.00001 -0.00024 0.00021 -0.00013 112 2S -0.00001 -0.00066 -0.00001 -0.00038 -0.00043 113 18 H 1S 0.00006 -0.00005 -0.00017 -0.00001 -0.00017 114 2S 0.00014 0.00047 -0.00057 0.00036 -0.00003 115 19 Br 1S -0.00046 0.00000 -0.00000 -0.00000 -0.00000 116 2S 0.00289 0.00001 -0.00001 -0.00003 0.00002 117 3S -0.00343 -0.00005 0.00003 0.00015 -0.00004 118 4S -0.00454 0.00004 0.00000 -0.00007 0.00000 119 5S -0.00253 0.00029 -0.00026 -0.00079 0.00016 120 6S 0.01287 -0.00064 0.00071 0.00226 -0.00045 121 7PX 0.00084 -0.00015 0.00055 -0.00001 0.00000 122 7PY 0.00058 -0.00015 -0.00079 -0.00001 0.00000 123 7PZ 0.00024 0.00094 -0.00004 -0.00000 -0.00000 124 8PX -0.00220 0.00040 -0.00143 0.00003 -0.00001 125 8PY -0.00151 0.00040 0.00206 0.00002 -0.00001 126 8PZ -0.00064 -0.00247 0.00009 0.00001 0.00001 127 9PX 0.00007 0.00006 0.00019 -0.00025 0.00000 128 9PY 0.00006 -0.00004 -0.00032 -0.00003 0.00006 129 9PZ 0.00004 0.00056 0.00002 0.00002 0.00006 130 10PX 0.00427 -0.00025 0.00092 0.00046 -0.00006 131 10PY 0.00295 -0.00009 -0.00102 -0.00002 -0.00008 132 10PZ 0.00118 0.00103 -0.00012 -0.00003 -0.00008 133 11XX 0.47654 -0.23184 0.78893 0.29355 -0.05263 134 11YY -0.05183 -0.15044 -0.77225 0.25622 -0.55095 135 11ZZ -0.42024 0.38237 -0.01673 -0.55004 0.60366 136 11XY 0.75679 -0.21923 -0.35467 -0.39119 0.30192 137 11XZ 0.31747 0.74501 0.09728 -0.27652 -0.49930 138 11YZ 0.21451 0.48937 -0.20734 0.67747 0.45140 139 12XX 0.00909 -0.00495 0.01762 0.00565 -0.00102 140 12YY -0.00355 -0.00309 -0.01753 0.00480 -0.01159 141 12ZZ -0.01247 0.00880 -0.00054 -0.01232 0.01298 142 12XY 0.01822 -0.00486 -0.00793 -0.00837 0.00642 143 12XZ 0.00762 0.01673 0.00213 -0.00586 -0.01062 144 12YZ 0.00516 0.01098 -0.00463 0.01443 0.00962 145 20 H 1S 0.00051 0.00046 0.00018 -0.00004 0.00003 146 2S 0.00007 0.00110 0.00021 0.00072 -0.00008 21 22 23 24 25 O O O O O Eigenvalues -- -0.83752 -0.77232 -0.73217 -0.70878 -0.65181 1 1 C 1S -0.12094 0.06807 -0.01682 -0.02946 0.04961 2 2S 0.23276 -0.13297 0.03266 0.05869 -0.09971 3 2PX 0.01641 0.07050 0.05725 -0.00716 -0.07017 4 2PY 0.00219 -0.03010 0.06686 0.10434 0.04922 5 2PZ -0.02220 -0.01729 -0.00561 0.02977 0.03420 6 3S 0.18574 -0.12159 0.02581 0.04734 -0.10306 7 3PX 0.00109 0.01850 0.01586 0.00131 -0.01600 8 3PY -0.00087 -0.00495 0.02152 0.02485 0.01283 9 3PZ -0.00350 -0.00568 -0.00008 0.00649 0.00881 10 4XX -0.00007 0.00336 -0.00205 -0.00721 0.00182 11 4YY -0.00148 -0.00295 0.00059 0.00760 0.00624 12 4ZZ -0.00127 0.00306 0.00032 -0.00186 -0.00393 13 4XY -0.00190 -0.00192 -0.00498 -0.00778 0.00260 14 4XZ -0.00273 -0.00457 -0.00380 0.00091 0.00470 15 4YZ 0.00017 0.00133 -0.00126 -0.00201 -0.00115 16 2 C 1S -0.11342 -0.06624 -0.04719 0.04001 0.08148 17 2S 0.21427 0.12640 0.09203 -0.07760 -0.16295 18 2PX -0.01911 0.06215 0.02836 -0.03639 0.09590 19 2PY 0.00445 -0.03777 0.08260 -0.02711 0.06512 20 2PZ 0.02797 -0.01313 0.01122 0.00827 0.02223 21 3S 0.15899 0.10799 0.07923 -0.07029 -0.15724 22 3PX -0.00031 0.01327 0.00949 -0.00503 0.02377 23 3PY 0.00131 -0.00765 0.02195 -0.00584 0.01792 24 3PZ 0.00394 -0.00366 0.00275 0.00417 0.00914 25 4XX 0.00078 -0.00439 0.00192 -0.00210 0.00751 26 4YY -0.00133 0.00457 -0.00533 0.00368 0.00223 27 4ZZ -0.00101 -0.00329 0.00041 0.00097 -0.00225 28 4XY -0.00119 0.00113 0.00414 -0.00595 0.00782 29 4XZ -0.00246 0.00472 0.00186 -0.00313 0.00436 30 4YZ 0.00119 -0.00087 0.00209 0.00010 0.00152 31 3 H 1S 0.05809 0.03449 0.03183 -0.02779 -0.06963 32 2S 0.00711 0.00309 0.00685 -0.00596 -0.01987 33 4 C 1S -0.06609 -0.10321 0.07226 -0.03410 0.04598 34 2S 0.12435 0.19603 -0.13851 0.06560 -0.09116 35 2PX -0.00985 0.01070 -0.00290 0.01102 0.04525 36 2PY 0.03461 0.01177 0.05081 -0.04865 -0.07055 37 2PZ 0.01102 0.02028 -0.03329 0.03206 0.06154 38 3S 0.08797 0.16162 -0.11922 0.06392 -0.08516 39 3PX -0.00170 0.00360 0.00093 0.00334 0.01390 40 3PY 0.00563 -0.00095 0.01215 -0.01585 -0.01380 41 3PZ -0.00144 -0.00130 -0.00805 0.00413 0.02463 42 4XX -0.00089 -0.00178 -0.00033 -0.00054 -0.00146 43 4YY 0.00391 0.00051 0.00583 -0.00421 -0.00355 44 4ZZ -0.00164 0.00022 -0.00368 0.00410 0.00714 45 4XY -0.00166 0.00033 -0.00054 0.00027 0.00172 46 4XZ -0.00024 0.00037 -0.00113 0.00123 0.00190 47 4YZ 0.00033 -0.00136 0.00288 -0.00267 -0.00472 48 5 C 1S -0.03388 -0.07884 0.09820 -0.07692 -0.08891 49 2S 0.06308 0.14856 -0.18724 0.14714 0.17417 50 2PX -0.00663 -0.00463 0.00778 -0.00128 0.01731 51 2PY 0.01574 0.01938 -0.00481 -0.00253 -0.02399 52 2PZ -0.01821 -0.03353 0.02361 -0.00969 0.03684 53 3S 0.04832 0.12709 -0.16427 0.13781 0.16396 54 3PX -0.00138 -0.00197 -0.00078 0.00038 0.00513 55 3PY 0.00413 0.00339 0.00027 -0.00026 -0.00965 56 3PZ -0.00412 -0.00356 0.00242 0.00379 0.01287 57 4XX -0.00051 -0.00120 0.00029 -0.00003 0.00176 58 4YY 0.00041 0.00014 0.00070 -0.00038 0.00067 59 4ZZ 0.00172 0.00257 -0.00125 -0.00010 -0.00399 60 4XY -0.00067 -0.00030 0.00049 -0.00006 0.00152 61 4XZ 0.00080 0.00094 -0.00049 -0.00006 -0.00176 62 4YZ -0.00192 -0.00246 0.00052 0.00055 0.00431 63 6 H 1S 0.01759 0.04476 -0.05628 0.04710 0.07394 64 2S 0.00387 0.00998 -0.00937 0.00801 0.02997 65 7 H 1S 0.01457 0.04258 -0.06137 0.05179 0.07253 66 2S 0.00209 0.00801 -0.01402 0.01435 0.02394 67 8 H 1S 0.01850 0.04147 -0.06062 0.04822 0.06560 68 2S 0.00574 0.00240 -0.01721 0.00749 0.02103 69 9 H 1S 0.03172 0.06107 -0.04091 0.01938 -0.02857 70 2S 0.00361 0.01120 -0.00894 0.00176 -0.00401 71 10 H 1S 0.03337 0.05296 -0.05036 0.02053 -0.04284 72 2S 0.00540 0.00254 -0.01532 -0.00184 -0.00746 73 11 C 1S -0.06066 -0.06184 -0.09591 0.08041 -0.11758 74 2S 0.11371 0.11691 0.18338 -0.15364 0.22865 75 2PX -0.03554 -0.01258 -0.01874 0.00084 0.06383 76 2PY -0.02170 -0.02423 0.00203 0.00565 0.04337 77 2PZ -0.00578 -0.00899 -0.00410 0.00764 0.02043 78 3S 0.08335 0.09868 0.16376 -0.15131 0.23493 79 3PX -0.00589 -0.00009 -0.00267 -0.00321 0.01792 80 3PY -0.00178 -0.00567 0.00550 -0.00206 0.01199 81 3PZ -0.00003 -0.00216 0.00153 0.00235 0.00856 82 4XX 0.00304 0.00028 0.00074 0.00054 -0.00553 83 4YY 0.00049 0.00098 -0.00055 0.00017 0.00004 84 4ZZ -0.00114 -0.00039 -0.00015 -0.00031 0.00288 85 4XY 0.00299 0.00184 -0.00041 -0.00006 -0.00706 86 4XZ 0.00103 0.00057 0.00006 -0.00007 -0.00302 87 4YZ 0.00080 0.00084 0.00003 -0.00025 -0.00226 88 12 H 1S 0.02896 0.03920 0.05695 -0.05505 0.09558 89 2S 0.00517 0.00895 0.01293 -0.01246 0.03262 90 13 H 1S 0.03080 0.03011 0.06538 -0.04975 0.09886 91 2S 0.00528 0.00429 0.01648 -0.00612 0.03566 92 14 H 1S 0.03162 0.03560 0.05815 -0.05005 0.09835 93 2S 0.00606 0.00787 0.01145 -0.00947 0.03457 94 15 C 1S -0.06835 0.07646 -0.05243 -0.12752 -0.04604 95 2S 0.12908 -0.14561 0.10151 0.24595 0.08908 96 2PX 0.01643 0.00069 0.01985 0.00548 -0.01546 97 2PY -0.04517 0.03317 -0.00016 0.00099 0.03463 98 2PZ -0.00217 -0.00284 -0.00083 0.00703 0.00702 99 3S 0.09379 -0.12158 0.08731 0.23608 0.09443 100 3PX 0.00369 0.00147 0.00765 0.00280 -0.00462 101 3PY -0.00429 0.00301 0.00517 0.00866 0.00584 102 3PZ 0.00040 -0.00119 0.00007 0.00533 -0.00180 103 4XX -0.00040 0.00070 0.00097 0.00049 0.00154 104 4YY 0.00468 -0.00252 -0.00148 -0.00270 -0.00401 105 4ZZ -0.00149 0.00071 0.00006 0.00079 0.00130 106 4XY -0.00220 -0.00004 -0.00099 0.00052 0.00324 107 4XZ 0.00002 -0.00001 0.00013 0.00019 -0.00000 108 4YZ 0.00011 0.00015 0.00013 -0.00037 -0.00027 109 16 H 1S 0.03508 -0.03998 0.04122 0.08702 0.04158 110 2S 0.00506 -0.00580 0.01153 0.01646 0.02151 111 17 H 1S 0.03287 -0.04688 0.02755 0.08439 0.04235 112 2S 0.00497 -0.00958 0.00442 0.01717 0.01653 113 18 H 1S 0.03493 -0.04296 0.03290 0.08195 0.03543 114 2S 0.00659 -0.00814 0.00724 0.01837 0.00971 115 19 Br 1S -0.01668 0.02368 0.02868 0.02722 -0.01273 116 2S 0.10778 -0.15342 -0.18592 -0.17673 0.08276 117 3S -0.12416 0.17737 0.21507 0.20484 -0.09611 118 4S -0.22123 0.31619 0.38464 0.36586 -0.17207 119 5S 0.18359 -0.26506 -0.31790 -0.30616 0.14099 120 6S 0.09399 -0.14805 -0.20895 -0.19861 0.11222 121 7PX 0.00890 -0.00625 -0.00405 -0.00179 -0.00541 122 7PY 0.00588 -0.00642 -0.00140 0.00077 -0.00086 123 7PZ 0.00197 -0.00261 -0.00116 0.00003 0.00040 124 8PX -0.02701 0.01903 0.01239 0.00553 0.01644 125 8PY -0.01785 0.01952 0.00430 -0.00229 0.00261 126 8PZ -0.00598 0.00793 0.00353 -0.00007 -0.00124 127 9PX 0.04436 -0.03288 -0.02246 -0.01161 -0.02642 128 9PY 0.02930 -0.03258 -0.00877 0.00233 -0.00379 129 9PZ 0.00974 -0.01319 -0.00633 -0.00056 0.00211 130 10PX 0.01490 -0.00888 -0.00885 -0.00269 -0.01229 131 10PY 0.00924 -0.01332 -0.00097 0.00216 0.00038 132 10PZ 0.00326 -0.00529 -0.00242 0.00060 0.00322 133 11XX 0.05065 -0.07766 -0.09409 -0.08967 0.04681 134 11YY 0.05642 -0.07888 -0.09809 -0.09457 0.04131 135 11ZZ 0.06106 -0.08382 -0.09919 -0.09334 0.04209 136 11XY -0.00823 0.00787 0.00305 0.00172 0.00131 137 11XZ -0.00286 0.00336 0.00183 0.00071 -0.00043 138 11YZ -0.00224 0.00255 0.00119 0.00005 -0.00024 139 12XX 0.03030 -0.03472 -0.03808 -0.03715 0.00760 140 12YY 0.02094 -0.03126 -0.03011 -0.02787 0.01578 141 12ZZ 0.01363 -0.02285 -0.02682 -0.02852 0.01333 142 12XY 0.01331 -0.01436 -0.00718 -0.00578 -0.00039 143 12XZ 0.00502 -0.00596 -0.00380 -0.00213 0.00162 144 12YZ 0.00386 -0.00430 -0.00255 -0.00086 0.00083 145 20 H 1S 0.06548 -0.03960 0.00488 0.02009 -0.03256 146 2S 0.00741 -0.00335 -0.00223 0.00585 -0.00310 26 27 28 29 30 O O O O O Eigenvalues -- -0.61432 -0.54987 -0.47176 -0.46005 -0.44288 1 1 C 1S -0.09955 0.06496 0.03377 0.02615 -0.00437 2 2S 0.20449 -0.13486 -0.07540 -0.05346 0.01202 3 2PX 0.07654 0.04234 0.06136 0.17850 0.10417 4 2PY -0.05731 0.02517 -0.08167 -0.07356 0.12611 5 2PZ 0.04632 -0.19397 0.13873 -0.05566 0.03640 6 3S 0.21046 -0.16130 -0.07622 -0.08361 0.00909 7 3PX 0.02628 0.00624 0.03397 0.08633 0.05471 8 3PY -0.02121 0.00947 -0.02859 -0.03067 0.06603 9 3PZ 0.01697 -0.07307 0.05291 -0.01629 0.02313 10 4XX -0.00380 0.00660 0.00390 0.00064 -0.00235 11 4YY -0.01102 0.00256 -0.00032 0.00199 -0.00026 12 4ZZ 0.00495 -0.00349 0.00285 -0.00117 -0.00064 13 4XY 0.00089 0.00000 -0.00379 0.00113 0.00424 14 4XZ -0.00009 -0.00819 0.00012 -0.00249 -0.00155 15 4YZ -0.00361 0.00413 0.00051 0.00187 -0.00225 16 2 C 1S -0.00613 -0.09103 -0.03792 0.00077 -0.00036 17 2S 0.01298 0.18897 0.08336 0.00030 0.00218 18 2PX -0.08288 -0.03864 0.15717 -0.09269 0.05968 19 2PY 0.08086 0.08626 -0.11689 -0.02343 0.13993 20 2PZ 0.09624 -0.11104 0.09754 0.16196 0.05233 21 3S 0.01449 0.19630 0.07963 -0.00890 -0.00639 22 3PX -0.01642 -0.02205 0.06368 -0.04327 0.02211 23 3PY 0.02130 0.04049 -0.05147 -0.01489 0.05157 24 3PZ 0.02999 -0.03926 0.03744 0.06387 0.01076 25 4XX 0.00332 -0.00521 -0.00299 -0.00424 -0.00107 26 4YY -0.00903 -0.00882 -0.00209 0.00488 0.00034 27 4ZZ 0.00411 0.00341 -0.00298 -0.00262 0.00078 28 4XY 0.00071 -0.00065 -0.00002 0.00358 -0.00394 29 4XZ -0.00609 0.00619 0.00220 -0.00183 -0.00088 30 4YZ 0.00033 -0.00596 -0.00122 0.00315 0.00574 31 3 H 1S -0.01702 0.14387 -0.05768 -0.07576 -0.01715 32 2S -0.01012 0.07376 -0.04809 -0.05482 -0.01715 33 4 C 1S 0.09356 0.07287 0.01212 -0.01431 -0.00765 34 2S -0.18468 -0.14958 -0.02298 0.02910 0.01555 35 2PX -0.00899 -0.01880 0.06802 -0.17709 0.20413 36 2PY -0.00922 0.07352 0.19766 -0.04889 -0.06727 37 2PZ 0.09640 0.04260 0.09318 0.07837 -0.04485 38 3S -0.19095 -0.15029 -0.03935 0.04190 0.01895 39 3PX -0.00261 -0.00780 0.02977 -0.07633 0.09111 40 3PY -0.00777 0.03149 0.07794 -0.02620 -0.02999 41 3PZ 0.03075 0.01918 0.04067 0.03145 -0.01580 42 4XX -0.00366 -0.00524 -0.00713 -0.00194 0.00352 43 4YY 0.00331 0.00983 0.00546 -0.00051 -0.00385 44 4ZZ 0.00647 0.00166 -0.00050 -0.00034 0.00160 45 4XY -0.00391 -0.00509 -0.00337 0.00299 -0.00252 46 4XZ 0.00247 0.00295 -0.00283 0.00524 -0.00536 47 4YZ -0.00350 -0.00583 0.00221 0.00440 -0.00032 48 5 C 1S -0.07373 -0.04921 0.00374 0.00823 0.00168 49 2S 0.14451 0.09816 -0.00864 -0.01639 -0.00203 50 2PX 0.00580 0.02169 0.03570 -0.14263 0.16230 51 2PY -0.02566 -0.03986 0.13652 0.03212 -0.03328 52 2PZ 0.08270 0.10068 0.06619 -0.02981 -0.08830 53 3S 0.15254 0.11356 -0.00775 -0.02486 -0.01211 54 3PX 0.00107 0.00939 0.01233 -0.06387 0.07513 55 3PY -0.00024 -0.01856 0.06592 0.01852 -0.01627 56 3PZ 0.03049 0.03713 0.02733 -0.00814 -0.03692 57 4XX 0.00378 0.00380 0.00233 0.00124 -0.00623 58 4YY 0.00120 0.00192 -0.00097 -0.00400 0.00486 59 4ZZ -0.00749 -0.00679 -0.00216 0.00161 0.00123 60 4XY 0.00074 0.00139 0.00448 -0.00330 0.00152 61 4XZ -0.00241 -0.00203 0.00102 -0.00090 0.00362 62 4YZ 0.00571 0.00507 -0.00193 -0.00320 0.00133 63 6 H 1S 0.07043 0.06222 0.06743 -0.06629 0.03257 64 2S 0.02571 0.02608 0.05015 -0.04568 0.02175 65 7 H 1S 0.06172 0.05481 -0.07502 -0.04541 0.05125 66 2S 0.02679 0.02396 -0.04805 -0.02784 0.03911 67 8 H 1S 0.07683 0.05671 0.00301 0.04906 -0.11000 68 2S 0.02985 0.02303 0.00473 0.03524 -0.07697 69 9 H 1S -0.09819 -0.08481 -0.02362 -0.09470 0.12060 70 2S -0.04029 -0.04146 -0.01552 -0.07799 0.08700 71 10 H 1S -0.08348 -0.07786 -0.11469 0.08452 -0.05244 72 2S -0.03267 -0.03168 -0.07263 0.05357 -0.03360 73 11 C 1S 0.00775 0.03478 0.01569 -0.00239 0.01440 74 2S -0.01460 -0.06955 -0.03130 0.00302 -0.02989 75 2PX -0.02810 -0.10007 -0.03876 -0.06419 -0.16387 76 2PY 0.00879 -0.02870 -0.19711 0.09371 0.01107 77 2PZ 0.02688 -0.06589 0.04412 0.15365 0.01278 78 3S -0.02036 -0.08089 -0.04107 0.01749 -0.03779 79 3PX -0.00751 -0.03228 -0.01609 -0.03638 -0.08525 80 3PY 0.00635 -0.01132 -0.08917 0.04297 0.00181 81 3PZ 0.00834 -0.02790 0.01956 0.07136 0.01476 82 4XX 0.00189 0.00555 0.00144 -0.00369 0.00057 83 4YY -0.00135 -0.00014 -0.00451 0.00266 0.00195 84 4ZZ -0.00026 -0.00423 0.00195 0.00136 -0.00508 85 4XY 0.00096 0.00541 0.00808 0.00075 0.00311 86 4XZ -0.00014 0.00482 0.00048 0.00337 0.00398 87 4YZ -0.00214 0.00260 0.00189 -0.00587 -0.00058 88 12 H 1S -0.02467 -0.04753 -0.01671 -0.09530 -0.09253 89 2S -0.01379 -0.02907 -0.01015 -0.07205 -0.05448 90 13 H 1S -0.00390 -0.02989 -0.12412 0.05502 0.01268 91 2S -0.00592 -0.01100 -0.08216 0.04370 0.01990 92 14 H 1S 0.00436 -0.07182 0.02350 0.06893 -0.03193 93 2S 0.00829 -0.03689 0.02527 0.04640 -0.02100 94 15 C 1S 0.07935 -0.02223 -0.01638 -0.00728 0.00694 95 2S -0.15604 0.04397 0.03273 0.01221 -0.01410 96 2PX 0.04378 -0.00699 -0.05183 0.12300 0.22935 97 2PY -0.09328 0.07634 0.12493 0.17487 -0.01212 98 2PZ 0.01113 -0.07451 0.11193 -0.02302 0.04361 99 3S -0.16842 0.05462 0.04507 0.02932 -0.02843 100 3PX 0.01441 0.00143 -0.03071 0.05620 0.10463 101 3PY -0.02837 0.02484 0.05127 0.06396 -0.00594 102 3PZ 0.00481 -0.03105 0.05466 -0.01581 0.01325 103 4XX -0.00243 0.00076 0.00661 0.00458 0.00160 104 4YY 0.00927 -0.00624 -0.00567 -0.00439 0.00450 105 4ZZ -0.00469 0.00480 0.00111 0.00177 -0.00757 106 4XY -0.00598 0.00203 0.00412 0.00525 0.00246 107 4XZ 0.00053 0.00014 -0.00189 0.00634 0.00720 108 4YZ -0.00104 0.00305 -0.00060 0.00262 0.00256 109 16 H 1S -0.07023 0.02529 0.05556 0.12164 0.10157 110 2S -0.02813 0.00997 0.03366 0.09703 0.08153 111 17 H 1S -0.07910 0.00616 0.08494 -0.04519 -0.10392 112 2S -0.03219 0.00498 0.05277 -0.02941 -0.06866 113 18 H 1S -0.08131 0.06637 -0.01832 0.03050 -0.06448 114 2S -0.03171 0.03795 -0.01556 0.01801 -0.04606 115 19 Br 1S 0.01180 -0.00716 -0.00468 -0.00455 -0.00809 116 2S -0.07670 0.04661 0.03061 0.02972 0.05322 117 3S 0.08892 -0.05418 -0.03585 -0.03477 -0.06303 118 4S 0.16039 -0.09782 -0.06431 -0.06259 -0.11095 119 5S -0.12708 0.08016 0.05172 0.03976 0.09357 120 6S -0.12353 0.07616 0.05866 0.08670 0.09404 121 7PX 0.00844 -0.00796 -0.01103 -0.00609 -0.02313 122 7PY 0.00368 -0.00454 -0.00882 -0.01919 -0.01270 123 7PZ 0.00387 -0.00800 0.00420 -0.00751 -0.00389 124 8PX -0.02572 0.02430 0.03376 0.01867 0.07088 125 8PY -0.01123 0.01387 0.02703 0.05877 0.03892 126 8PZ -0.01178 0.02445 -0.01287 0.02299 0.01191 127 9PX 0.04266 -0.04084 -0.05836 -0.03354 -0.12376 128 9PY 0.01859 -0.02376 -0.04760 -0.10216 -0.06848 129 9PZ 0.01946 -0.04166 0.02184 -0.03996 -0.02104 130 10PX 0.01870 -0.02369 -0.03678 -0.00713 -0.07627 131 10PY 0.00709 -0.01106 -0.02409 -0.06356 -0.03743 132 10PZ 0.01068 -0.02365 0.01888 -0.02419 -0.01018 133 11XX -0.04401 0.02601 0.01811 0.01300 0.03327 134 11YY -0.03784 0.02349 0.01794 0.02002 0.02829 135 11ZZ -0.03856 0.02378 0.01247 0.01400 0.02395 136 11XY -0.00428 0.00300 0.00499 0.00754 0.00443 137 11XZ -0.00352 0.00553 -0.00218 0.00311 0.00156 138 11YZ -0.00116 0.00395 -0.00057 0.00340 0.00150 139 12XX -0.00228 0.00184 -0.00142 0.00564 -0.00032 140 12YY -0.01147 0.00668 -0.00032 -0.00999 0.00827 141 12ZZ -0.00974 0.00617 0.00972 0.00038 0.01618 142 12XY 0.00663 -0.00512 -0.00896 -0.01331 -0.00585 143 12XZ 0.00587 -0.00960 0.00502 -0.00522 -0.00186 144 12YZ 0.00149 -0.00710 0.00179 -0.00628 -0.00210 145 20 H 1S 0.11421 -0.14568 0.06292 -0.02062 0.00980 146 2S 0.04625 -0.06861 0.05584 -0.00787 -0.00050 31 32 33 34 35 O O O O O Eigenvalues -- -0.43731 -0.39753 -0.39160 -0.38756 -0.38432 1 1 C 1S 0.01814 -0.01514 0.00268 0.00920 0.00100 2 2S -0.04117 0.02964 -0.00695 -0.01709 0.00749 3 2PX 0.01109 -0.00461 -0.01034 -0.04693 -0.10048 4 2PY -0.03353 -0.03238 -0.12044 -0.00769 0.30168 5 2PZ 0.21056 0.02053 -0.03100 0.01136 -0.06400 6 3S -0.04733 0.06269 -0.00475 -0.05241 -0.04681 7 3PX 0.00291 0.00654 -0.01566 -0.03514 -0.03168 8 3PY -0.01235 -0.03772 -0.03335 -0.01628 0.12843 9 3PZ 0.09126 -0.00962 -0.01521 0.01591 -0.02976 10 4XX -0.00577 -0.00977 -0.00122 0.00508 -0.00287 11 4YY -0.00008 0.00514 -0.00076 -0.00163 0.00880 12 4ZZ 0.01086 0.00326 0.00475 -0.00131 -0.00986 13 4XY 0.00268 0.00494 0.00304 -0.00118 -0.00423 14 4XZ -0.00124 0.00434 -0.00114 -0.00004 -0.00144 15 4YZ 0.00106 -0.00339 0.00712 -0.00114 0.00653 16 2 C 1S -0.01312 0.02995 0.00224 0.00377 0.00712 17 2S 0.02563 -0.05866 -0.00871 -0.00909 -0.01552 18 2PX 0.04753 -0.05073 -0.17538 0.03381 0.02021 19 2PY 0.02852 -0.09771 -0.09193 0.03612 -0.02115 20 2PZ -0.15779 -0.06209 -0.10827 0.01338 -0.08075 21 3S 0.04388 -0.12702 0.00697 -0.00317 -0.02717 22 3PX 0.02537 -0.00622 -0.08584 0.00808 -0.00687 23 3PY 0.00814 -0.02200 -0.05347 0.04092 -0.00167 24 3PZ -0.07037 -0.03641 -0.04467 0.02744 -0.03303 25 4XX -0.00749 0.00251 -0.00490 -0.00543 -0.00257 26 4YY 0.00081 0.00269 -0.00168 0.00863 0.00440 27 4ZZ 0.00736 -0.00021 0.00788 -0.00278 0.00025 28 4XY 0.00673 -0.00437 -0.00301 0.00243 -0.00493 29 4XZ 0.00120 -0.00586 0.00169 -0.00040 0.00705 30 4YZ -0.00351 -0.00454 0.00011 -0.00361 0.00224 31 3 H 1S 0.09445 0.00152 0.07670 -0.01144 0.03177 32 2S 0.06464 0.01208 0.06558 -0.00589 0.02335 33 4 C 1S 0.01279 -0.00587 0.00705 -0.02395 -0.01131 34 2S -0.02743 0.01008 -0.01562 0.04967 0.02329 35 2PX -0.09280 0.03188 -0.01445 0.06300 -0.08825 36 2PY -0.01149 0.07637 0.06012 -0.00058 0.03020 37 2PZ -0.07273 0.00236 -0.13635 0.13245 -0.00940 38 3S -0.03780 0.03390 -0.02714 0.08761 0.04053 39 3PX -0.04694 0.00354 -0.01072 0.02146 -0.02908 40 3PY -0.00749 0.05263 0.02102 0.01057 0.02881 41 3PZ -0.03214 0.00528 -0.06748 0.04907 -0.01527 42 4XX -0.00009 0.00076 0.00666 -0.00392 -0.00136 43 4YY 0.00376 -0.00512 -0.00240 -0.00621 -0.00198 44 4ZZ -0.00117 0.00228 -0.00206 0.00559 0.00258 45 4XY 0.00352 -0.00203 -0.00604 -0.00186 0.00571 46 4XZ 0.00096 -0.00212 0.00368 -0.00032 0.00350 47 4YZ -0.00302 0.00080 0.00267 -0.00072 0.00134 48 5 C 1S -0.00471 -0.00083 0.00402 -0.00729 -0.00343 49 2S 0.00843 0.00054 -0.01071 0.01489 0.00505 50 2PX -0.10362 0.01961 0.24935 -0.00613 -0.10320 51 2PY -0.10490 0.17450 0.01967 0.25201 0.15473 52 2PZ 0.06071 0.10037 0.11540 -0.03696 0.12410 53 3S 0.01924 0.00671 -0.00619 0.03425 0.02556 54 3PX -0.04434 0.01487 0.11984 0.00279 -0.05902 55 3PY -0.04654 0.07831 0.01431 0.11801 0.06521 56 3PZ 0.02493 0.04450 0.04750 -0.01183 0.05816 57 4XX 0.00280 0.00579 0.00250 0.00153 0.00766 58 4YY -0.00006 -0.00794 0.00328 -0.01070 -0.01082 59 4ZZ -0.00152 0.00222 -0.00304 0.00568 0.00352 60 4XY -0.00369 0.00671 0.00603 0.00596 0.00589 61 4XZ -0.00572 0.00181 0.01061 0.00416 -0.00131 62 4YZ 0.00195 0.00002 0.00725 -0.00424 -0.00085 63 6 H 1S -0.05608 0.09055 0.16241 0.06066 0.04590 64 2S -0.05087 0.06957 0.14199 0.03305 0.04774 65 7 H 1S 0.04147 -0.11220 0.01826 -0.14825 -0.12539 66 2S 0.02919 -0.09705 0.01695 -0.13054 -0.11426 67 8 H 1S 0.08055 0.03027 -0.09187 -0.00520 0.09590 68 2S 0.06370 0.03055 -0.07255 -0.00718 0.06194 69 9 H 1S -0.02890 0.02239 0.03052 0.00059 -0.03460 70 2S -0.01587 0.02767 0.02381 -0.01429 -0.04253 71 10 H 1S 0.05043 -0.03213 0.02158 -0.04595 0.04817 72 2S 0.03718 -0.02822 0.01657 -0.04962 0.04315 73 11 C 1S 0.00177 0.01188 0.00911 -0.00086 0.00207 74 2S -0.00287 -0.02345 -0.02169 0.00242 -0.00619 75 2PX -0.03705 0.18051 0.07542 -0.19526 0.02414 76 2PY 0.07675 0.05226 0.15979 0.26604 -0.04381 77 2PZ -0.17019 -0.18250 0.19264 -0.08924 0.10999 78 3S -0.00950 -0.05471 -0.02589 -0.00794 0.00300 79 3PX -0.02136 0.08001 0.02929 -0.08535 0.00595 80 3PY 0.04768 0.01066 0.06921 0.12155 -0.02226 81 3PZ -0.07815 -0.08360 0.08825 -0.04986 0.05443 82 4XX 0.00147 0.00354 -0.00873 -0.00753 -0.00245 83 4YY 0.00516 0.00368 0.00391 0.01998 -0.00419 84 4ZZ -0.00694 -0.00409 0.00891 -0.01364 0.00678 85 4XY -0.00101 -0.00724 -0.00419 0.00071 -0.00017 86 4XZ -0.00166 -0.01126 0.00688 0.00350 0.00447 87 4YZ 0.00341 0.00299 -0.00455 -0.00369 -0.00018 88 12 H 1S 0.02540 0.14149 -0.07067 -0.11581 -0.02594 89 2S 0.02070 0.12848 -0.05431 -0.10360 -0.02205 90 13 H 1S 0.06360 0.03063 0.06982 0.20137 -0.04292 91 2S 0.04482 0.05205 0.06396 0.17382 -0.03999 92 14 H 1S -0.11265 -0.09673 0.11784 -0.11191 0.07954 93 2S -0.08216 -0.06998 0.11662 -0.08840 0.07436 94 15 C 1S 0.00186 -0.00115 0.00608 0.00652 -0.00981 95 2S -0.00438 0.00121 -0.01098 -0.01521 0.02259 96 2PX 0.04197 0.24666 -0.02422 -0.14109 0.13380 97 2PY 0.08017 0.07620 0.09771 -0.04454 -0.25553 98 2PZ 0.25083 -0.13831 0.13167 0.00880 0.14347 99 3S -0.01074 0.01739 -0.03892 -0.01204 0.04001 100 3PX 0.02777 0.12129 -0.01260 -0.05753 0.05594 101 3PY 0.03354 0.03633 0.04848 -0.03228 -0.12990 102 3PZ 0.11680 -0.06079 0.06674 -0.00756 0.07305 103 4XX 0.00929 -0.00583 0.00647 0.00103 -0.00131 104 4YY -0.00094 0.00486 -0.00173 -0.00270 0.00939 105 4ZZ -0.00732 0.00125 -0.00214 0.00124 -0.01440 106 4XY 0.00580 0.00750 0.00474 -0.00386 -0.00197 107 4XZ -0.00275 0.01465 -0.00355 -0.00678 -0.00171 108 4YZ 0.00220 -0.00141 0.00468 -0.00179 0.00558 109 16 H 1S 0.10184 0.11619 0.05872 -0.08032 0.00482 110 2S 0.07887 0.08922 0.06366 -0.05372 0.00441 111 17 H 1S 0.07024 -0.17645 0.06496 0.06996 -0.03068 112 2S 0.05833 -0.14849 0.05404 0.06812 -0.03326 113 18 H 1S -0.13293 0.06475 -0.06383 0.00038 -0.14876 114 2S -0.09099 0.05557 -0.04744 0.00130 -0.13103 115 19 Br 1S -0.00186 0.00049 0.00241 0.00083 -0.00181 116 2S 0.01206 -0.00315 -0.01567 -0.00546 0.01190 117 3S -0.01388 0.00363 0.01827 0.00645 -0.01405 118 4S -0.02581 0.00676 0.03322 0.01148 -0.02501 119 5S 0.01231 0.00171 -0.02145 -0.00616 0.01120 120 6S 0.04500 -0.02797 -0.04600 -0.02043 0.05042 121 7PX -0.00614 0.01004 0.01667 -0.00039 -0.01676 122 7PY -0.01208 -0.00363 0.00449 0.00858 0.00151 123 7PZ 0.00709 0.00079 -0.00115 0.00540 -0.00957 124 8PX 0.01884 -0.03080 -0.05119 0.00119 0.05147 125 8PY 0.03703 0.01115 -0.01380 -0.02633 -0.00464 126 8PZ -0.02171 -0.00244 0.00352 -0.01657 0.02939 127 9PX -0.03401 0.05411 0.09136 -0.00165 -0.09200 128 9PY -0.06505 -0.01946 0.02457 0.04661 0.00826 129 9PZ 0.03723 0.00473 -0.00528 0.02901 -0.05206 130 10PX -0.01579 0.03456 0.06140 -0.00691 -0.05365 131 10PY -0.04423 -0.01957 0.01598 0.03300 0.00859 132 10PZ 0.02873 -0.00024 -0.00980 0.02164 -0.03516 133 11XX 0.00745 -0.00505 -0.01303 -0.00148 0.01230 134 11YY 0.00922 0.00165 -0.00500 -0.00484 0.00056 135 11ZZ 0.00198 -0.00148 -0.00649 -0.00243 0.00613 136 11XY 0.00527 -0.00155 -0.00283 -0.00120 0.00081 137 11XZ -0.00269 -0.00149 0.00050 -0.00136 0.00445 138 11YZ -0.00221 0.00101 -0.00066 -0.00113 0.00021 139 12XX -0.00518 0.00886 0.01285 -0.00296 -0.01369 140 12YY -0.00999 -0.00447 -0.00622 0.00530 0.01010 141 12ZZ 0.00539 0.00304 -0.00177 -0.00026 -0.00290 142 12XY -0.01097 0.00236 0.00613 0.00198 0.00001 143 12XZ 0.00551 0.00292 -0.00190 0.00241 -0.00892 144 12YZ 0.00463 -0.00275 0.00141 0.00221 0.00038 145 20 H 1S 0.10800 0.03852 -0.00158 -0.00520 -0.10349 146 2S 0.08577 0.03515 0.00439 -0.00224 -0.07227 36 37 38 39 40 O O O O O Eigenvalues -- -0.36877 -0.33954 -0.32781 -0.32405 -0.31682 1 1 C 1S -0.01144 0.00443 -0.02102 -0.00741 0.00814 2 2S 0.02755 -0.01595 0.04695 0.01416 -0.02217 3 2PX 0.02280 -0.17730 0.12963 0.14297 -0.12313 4 2PY -0.00182 -0.07835 -0.01637 -0.08008 -0.09820 5 2PZ -0.18210 -0.09387 -0.19254 -0.04162 -0.05127 6 3S 0.03761 0.02273 0.09957 0.02729 -0.00433 7 3PX 0.00210 -0.08719 0.08464 0.06264 -0.06762 8 3PY -0.00344 -0.05592 -0.00991 -0.02822 -0.04618 9 3PZ -0.07588 -0.05554 -0.10045 -0.04540 -0.02264 10 4XX 0.00267 0.00771 0.00678 -0.00424 0.01161 11 4YY 0.00290 0.00506 -0.00139 -0.00883 0.00184 12 4ZZ -0.00858 -0.00765 -0.01125 0.00963 -0.00611 13 4XY -0.00095 0.01161 -0.00487 0.00122 0.01657 14 4XZ -0.00587 0.00216 -0.00491 -0.00495 0.00232 15 4YZ 0.01286 0.00588 0.00752 -0.00185 0.00048 16 2 C 1S -0.00928 -0.00199 -0.00060 0.01302 0.01158 17 2S 0.01853 0.00660 0.01025 -0.03309 -0.02053 18 2PX -0.11090 0.04721 -0.05104 -0.20467 0.14723 19 2PY -0.02427 -0.07252 -0.01382 0.23175 0.23425 20 2PZ 0.08824 -0.04129 0.26207 -0.08211 0.04450 21 3S 0.04482 -0.00300 -0.02730 -0.03775 -0.06470 22 3PX -0.06041 0.03565 -0.01159 -0.07530 0.04683 23 3PY -0.01315 -0.02922 -0.01893 0.11212 0.10142 24 3PZ 0.03437 -0.03848 0.09697 -0.03210 0.01532 25 4XX 0.00677 0.00227 0.00958 0.00392 0.00910 26 4YY -0.00239 0.00057 0.00125 -0.01562 -0.00408 27 4ZZ -0.00709 -0.00330 -0.01382 0.01575 -0.00369 28 4XY -0.00140 -0.00425 -0.00144 -0.00608 0.01396 29 4XZ -0.00535 0.00344 -0.01448 -0.00033 0.00439 30 4YZ -0.00551 -0.00213 0.01291 -0.00579 0.00214 31 3 H 1S -0.03697 0.00500 -0.17814 0.13070 -0.02689 32 2S -0.05218 -0.00844 -0.19084 0.14248 -0.02850 33 4 C 1S -0.00394 -0.00264 0.00322 0.01353 0.01242 34 2S 0.01087 0.00572 -0.01357 -0.02694 -0.03036 35 2PX -0.02547 0.19802 0.07658 0.21172 -0.09009 36 2PY -0.03390 0.11591 0.05893 -0.22501 -0.21228 37 2PZ 0.23077 0.04309 -0.23554 0.01518 -0.07350 38 3S 0.00556 0.01696 0.00680 -0.07170 -0.03608 39 3PX -0.01156 0.09199 0.03414 0.09435 -0.04105 40 3PY -0.01321 0.05406 0.02191 -0.10523 -0.10229 41 3PZ 0.11787 0.02701 -0.09126 0.00037 -0.03171 42 4XX -0.00552 -0.00453 0.00896 0.00600 0.00654 43 4YY 0.00171 0.00158 -0.00428 -0.01392 -0.00525 44 4ZZ -0.00083 0.00090 -0.00183 0.01152 0.00264 45 4XY -0.00512 -0.00731 0.00014 -0.00289 0.01370 46 4XZ 0.00743 -0.01555 -0.01403 -0.01050 0.00838 47 4YZ -0.00390 -0.00687 0.01216 -0.00445 0.00726 48 5 C 1S -0.01175 -0.00393 0.01627 -0.00762 0.00372 49 2S 0.02747 0.00900 -0.03477 0.01618 -0.00712 50 2PX 0.07736 -0.18842 -0.04085 -0.14402 0.05964 51 2PY 0.03467 -0.08121 -0.06971 0.14814 0.10344 52 2PZ -0.22287 -0.03504 0.24249 -0.04862 0.05685 53 3S 0.03118 0.01231 -0.07076 0.03008 -0.02400 54 3PX 0.04159 -0.08666 -0.01456 -0.06893 0.02263 55 3PY 0.00598 -0.04166 -0.03862 0.08266 0.04876 56 3PZ -0.10437 -0.01266 0.13757 -0.03798 0.02560 57 4XX -0.00803 -0.00237 0.00767 0.00145 0.00504 58 4YY 0.00446 0.00184 -0.00198 -0.01444 -0.00860 59 4ZZ -0.00100 -0.00027 0.00036 0.00966 0.00441 60 4XY -0.00321 -0.00476 0.00298 0.00482 0.00658 61 4XZ 0.00874 -0.01665 -0.00949 -0.00917 0.00820 62 4YZ -0.00437 -0.00666 0.00400 -0.00207 0.00568 63 6 H 1S -0.01662 -0.14004 0.01863 -0.03311 0.09455 64 2S -0.02118 -0.14614 0.01345 -0.02842 0.11113 65 7 H 1S 0.02707 0.02655 -0.00352 -0.12421 -0.07495 66 2S 0.01664 0.02314 0.00377 -0.12608 -0.07525 67 8 H 1S -0.12423 0.10232 0.10877 0.08282 -0.01513 68 2S -0.12019 0.09532 0.10883 0.09386 -0.01272 69 9 H 1S -0.09754 0.08834 0.14643 0.12877 -0.02012 70 2S -0.08105 0.08379 0.15855 0.14753 -0.01599 71 10 H 1S -0.03809 -0.15891 0.00966 -0.05680 0.14585 72 2S -0.03114 -0.15657 0.01341 -0.04981 0.15429 73 11 C 1S 0.00063 0.00171 -0.00336 0.01049 -0.02353 74 2S -0.00312 -0.00425 0.00659 -0.02011 0.04737 75 2PX 0.12806 -0.04672 -0.01477 0.11791 -0.17594 76 2PY -0.01779 0.03771 0.03536 -0.04718 -0.18929 77 2PZ -0.13450 0.10847 -0.11375 0.06057 -0.05621 78 3S 0.00847 -0.00757 0.02438 -0.06122 0.11207 79 3PX 0.06785 -0.02637 -0.01531 0.06454 -0.10934 80 3PY -0.01154 0.01739 0.02006 -0.01751 -0.10940 81 3PZ -0.06232 0.06738 -0.04375 0.02619 -0.03778 82 4XX 0.00712 -0.00781 0.00503 0.00656 0.00528 83 4YY -0.00160 0.00504 0.00521 -0.01331 -0.00980 84 4ZZ -0.00454 0.00269 -0.01099 0.00929 -0.00280 85 4XY -0.00302 0.00136 0.00049 -0.00514 0.00468 86 4XZ -0.01026 0.00690 -0.01037 0.00082 0.00305 87 4YZ 0.00137 -0.00022 -0.00065 -0.00057 0.00186 88 12 H 1S 0.12225 -0.07944 0.04705 0.05067 -0.01641 89 2S 0.10585 -0.06959 0.06195 0.06531 -0.02754 90 13 H 1S -0.01319 0.02905 0.04034 -0.07611 -0.08728 91 2S -0.01126 0.03853 0.03041 -0.08174 -0.09549 92 14 H 1S -0.07096 0.05284 -0.09498 0.06640 -0.02235 93 2S -0.07279 0.03645 -0.11437 0.08364 -0.02242 94 15 C 1S -0.00344 0.00455 -0.00211 0.00948 0.00620 95 2S 0.00684 -0.01042 0.00327 -0.01965 -0.01480 96 2PX 0.03573 0.11432 -0.06937 -0.08758 0.04267 97 2PY -0.00003 0.05910 -0.00669 0.09398 0.09452 98 2PZ 0.22194 0.05784 0.08142 0.05867 0.03392 99 3S 0.01704 -0.01236 0.01790 -0.04617 -0.01987 100 3PX 0.01505 0.05448 -0.04411 -0.03772 0.02538 101 3PY 0.00314 0.02263 0.00130 0.05666 0.05761 102 3PZ 0.11323 0.02607 0.03794 0.03911 0.01019 103 4XX 0.00748 0.00074 0.00535 0.00550 0.00153 104 4YY 0.00232 0.00481 -0.00197 -0.00478 0.00139 105 4ZZ -0.01052 -0.00554 -0.00348 0.00261 -0.00188 106 4XY 0.00322 0.01144 -0.00396 -0.00353 0.00809 107 4XZ -0.00624 0.00358 -0.00711 -0.00574 0.00139 108 4YZ 0.01146 0.00606 0.00636 0.00278 0.00422 109 16 H 1S 0.07227 0.10653 -0.01723 -0.00930 0.06926 110 2S 0.05758 0.12012 -0.01993 -0.01812 0.06901 111 17 H 1S 0.07123 -0.04383 0.07945 0.07921 -0.01090 112 2S 0.05844 -0.04332 0.07408 0.08431 -0.00995 113 18 H 1S -0.14922 -0.05364 -0.05330 -0.01332 -0.02161 114 2S -0.13674 -0.05423 -0.06889 0.00310 -0.02996 115 19 Br 1S 0.00048 0.00292 -0.00047 -0.00084 0.00276 116 2S -0.00305 -0.01905 0.00324 0.00545 -0.01789 117 3S 0.00334 0.02219 -0.00415 -0.00628 0.02065 118 4S 0.00680 0.04086 -0.00636 -0.01181 0.03872 119 5S 0.00334 -0.00347 0.00669 0.00331 -0.00818 120 6S -0.02984 -0.11986 0.00429 0.02617 -0.09829 121 7PX 0.01025 0.03837 0.00122 -0.00724 0.05048 122 7PY 0.00506 0.03348 -0.00390 -0.01466 0.01869 123 7PZ -0.00969 0.01492 -0.01748 -0.00508 0.01194 124 8PX -0.03151 -0.11803 -0.00377 0.02229 -0.15538 125 8PY -0.01556 -0.10299 0.01200 0.04514 -0.05757 126 8PZ 0.02976 -0.04588 0.05377 0.01565 -0.03676 127 9PX 0.05653 0.21389 0.00709 -0.04075 0.28198 128 9PY 0.02796 0.18634 -0.02165 -0.08188 0.10619 129 9PZ -0.05260 0.08216 -0.09644 -0.02868 0.06667 130 10PX 0.03809 0.14298 0.00438 -0.03211 0.21039 131 10PY 0.01795 0.12819 -0.01374 -0.06156 0.06879 132 10PZ -0.04020 0.06325 -0.07110 -0.01811 0.04998 133 11XX -0.00533 -0.01450 -0.00063 0.00174 -0.01371 134 11YY -0.00107 -0.00976 0.00169 0.00538 -0.00825 135 11ZZ 0.00205 -0.00554 0.00473 0.00123 -0.00567 136 11XY -0.00284 -0.01000 0.00015 0.00223 -0.00543 137 11XZ 0.00336 -0.00381 0.00357 0.00082 -0.00284 138 11YZ 0.00092 -0.00120 0.00247 0.00255 -0.00244 139 12XX 0.01323 0.02182 0.00730 -0.00181 0.02288 140 12YY 0.00311 0.01222 0.00307 -0.00965 0.00859 141 12ZZ -0.00422 0.00284 -0.00504 0.00164 0.00233 142 12XY 0.00628 0.02195 0.00010 -0.00674 0.01349 143 12XZ -0.00790 0.00908 -0.00768 -0.00129 0.00765 144 12YZ -0.00167 0.00271 -0.00476 -0.00613 0.00621 145 20 H 1S -0.11404 -0.07682 -0.09286 0.03357 -0.04484 146 2S -0.12549 -0.07175 -0.10486 0.06322 -0.04540 41 42 43 44 45 O O V V V Eigenvalues -- -0.26451 -0.26231 0.00245 0.07896 0.10839 1 1 C 1S -0.00161 0.00032 -0.08604 -0.02726 -0.04238 2 2S 0.01034 0.00036 0.16451 0.03379 0.04004 3 2PX 0.01336 0.05703 -0.35910 0.08520 -0.00788 4 2PY 0.04276 -0.07430 -0.25573 0.01735 -0.04689 5 2PZ -0.11185 -0.02987 -0.11160 0.13060 0.16109 6 3S -0.01328 -0.01212 0.69415 0.47053 0.72948 7 3PX -0.02456 0.00069 -0.47449 0.10467 -0.01998 8 3PY -0.01642 -0.00208 -0.33836 -0.03577 -0.08012 9 3PZ -0.01261 0.00103 -0.09832 0.34291 0.42919 10 4XX 0.00256 0.01180 -0.01594 -0.00390 0.00350 11 4YY 0.00733 -0.01222 -0.00758 -0.00266 -0.00782 12 4ZZ -0.01091 0.00100 -0.00167 0.00007 -0.00826 13 4XY 0.00125 0.00029 -0.01145 0.00751 -0.00088 14 4XZ -0.01357 -0.00276 -0.00413 -0.00330 -0.00022 15 4YZ -0.00178 -0.00262 -0.00461 0.00283 0.00584 16 2 C 1S -0.01180 -0.01025 -0.00145 -0.02312 0.03672 17 2S 0.02232 0.01806 -0.00381 0.04016 -0.03491 18 2PX -0.06905 -0.07063 0.03251 -0.01701 0.02422 19 2PY -0.00386 0.02482 -0.00872 0.03372 -0.03427 20 2PZ 0.03784 0.04546 -0.04798 -0.08139 0.15851 21 3S 0.09094 0.08679 0.09933 0.31736 -0.64194 22 3PX -0.03100 -0.02554 0.01580 -0.07002 0.07242 23 3PY 0.05197 0.00824 0.01650 0.08081 -0.06871 24 3PZ 0.01728 0.05286 -0.07640 -0.24928 0.38865 25 4XX 0.00081 -0.00025 0.01805 -0.00699 0.00108 26 4YY 0.00047 -0.00166 -0.00726 -0.00032 -0.00302 27 4ZZ -0.00267 0.00129 -0.00940 0.00235 0.01297 28 4XY -0.00361 0.00009 0.00934 0.00146 0.00081 29 4XZ -0.00307 -0.00322 -0.00188 -0.00269 0.00351 30 4YZ 0.00180 0.00060 -0.00670 0.00824 0.00131 31 3 H 1S -0.01480 -0.00380 -0.02253 0.00086 0.05607 32 2S -0.05667 -0.00246 -0.15593 -0.41168 0.90224 33 4 C 1S -0.00347 -0.00617 0.00331 -0.03587 0.03435 34 2S 0.00249 0.01283 -0.01077 0.05003 -0.03474 35 2PX -0.00961 -0.06503 0.00175 0.03101 -0.02180 36 2PY 0.00802 -0.05429 -0.05645 -0.03775 0.01498 37 2PZ -0.01784 -0.03881 -0.01712 -0.08090 0.04269 38 3S 0.04683 0.02954 0.01350 0.52684 -0.52052 39 3PX -0.02004 -0.03234 0.01640 0.03949 -0.09459 40 3PY 0.01107 -0.06051 -0.08185 -0.08158 0.20082 41 3PZ -0.00374 -0.04852 -0.00919 -0.23158 -0.04101 42 4XX 0.00074 0.00040 -0.00041 -0.00641 0.00167 43 4YY -0.00012 -0.00038 0.00175 -0.00317 -0.00029 44 4ZZ -0.00120 0.00099 -0.00078 0.00097 0.00933 45 4XY -0.00118 0.00230 0.00106 -0.00482 0.00336 46 4XZ -0.00073 0.00301 -0.00017 0.00093 0.00039 47 4YZ 0.00193 0.00365 0.00059 -0.00598 0.00499 48 5 C 1S 0.00397 -0.00023 -0.00419 -0.06754 -0.06629 49 2S -0.00553 -0.00079 0.00828 0.09593 0.06510 50 2PX 0.02147 -0.00531 -0.00672 0.03368 -0.03120 51 2PY -0.00344 0.00905 0.00224 -0.00109 0.01518 52 2PZ 0.01611 0.02981 0.00794 0.06214 0.11124 53 3S -0.03876 0.01520 0.02662 0.93933 1.14283 54 3PX 0.01987 -0.00793 -0.01080 0.10296 -0.05706 55 3PY -0.00925 0.01643 -0.00620 -0.08025 0.00014 56 3PZ -0.00239 0.03083 0.02355 0.21608 0.15082 57 4XX 0.00099 0.00085 0.00077 -0.00316 -0.00431 58 4YY 0.00036 -0.00191 -0.00338 -0.01336 -0.00445 59 4ZZ -0.00017 0.00157 0.00173 0.00282 -0.00696 60 4XY 0.00037 0.00097 0.00163 0.00250 0.00164 61 4XZ 0.00122 0.00143 0.00017 0.00125 0.00138 62 4YZ 0.00038 0.00138 0.00116 -0.00184 -0.00475 63 6 H 1S 0.01325 0.01528 0.00955 0.00760 -0.00851 64 2S 0.02010 0.01510 0.00247 -0.49858 -0.49383 65 7 H 1S 0.00109 -0.01254 -0.01405 -0.03974 -0.01163 66 2S 0.00066 -0.00949 -0.04186 -0.49074 -0.29925 67 8 H 1S -0.00502 0.00595 0.00541 0.00577 -0.01377 68 2S 0.02569 -0.01915 -0.02233 -0.34535 -0.61510 69 9 H 1S 0.00698 -0.01057 -0.00217 -0.00295 0.01501 70 2S 0.01343 -0.02143 -0.03461 -0.42423 0.35014 71 10 H 1S 0.00313 0.04949 0.00769 -0.02198 0.01928 72 2S -0.01438 0.00054 -0.01765 -0.33551 0.25536 73 11 C 1S 0.00314 0.00306 -0.02887 -0.07417 0.01047 74 2S -0.00534 -0.00472 0.06109 0.09046 -0.01714 75 2PX 0.03569 0.03417 -0.05609 0.08548 -0.01892 76 2PY 0.01210 -0.01213 -0.05062 0.09270 -0.07658 77 2PZ 0.00684 -0.01599 -0.00837 0.05003 0.15622 78 3S -0.03536 -0.03259 0.22177 1.12983 -0.14837 79 3PX 0.03704 0.02395 0.02751 0.24063 -0.08876 80 3PY 0.01090 0.00252 -0.08882 0.26180 -0.18729 81 3PZ 0.01756 -0.00952 -0.03501 0.15494 0.33789 82 4XX 0.00126 0.00372 -0.00863 -0.00095 0.00093 83 4YY -0.00061 -0.00326 0.00299 -0.01276 0.00105 84 4ZZ -0.00026 -0.00016 0.00175 -0.00396 0.00006 85 4XY -0.00113 -0.00114 0.00090 0.00477 -0.00057 86 4XZ -0.00164 -0.00288 0.00802 0.00348 -0.00579 87 4YZ -0.00068 -0.00028 0.00117 0.00290 0.00044 88 12 H 1S 0.01510 0.03071 -0.04346 -0.00703 0.02219 89 2S 0.02175 0.03851 -0.22786 -0.44943 0.37474 90 13 H 1S -0.00066 -0.01501 0.01266 -0.03825 0.00642 91 2S -0.00014 -0.01645 0.01830 -0.68088 0.37532 92 14 H 1S 0.00299 -0.00735 0.02081 0.00660 -0.02586 93 2S -0.01012 -0.00286 -0.03811 -0.56062 -0.48021 94 15 C 1S -0.00995 0.01938 -0.00439 -0.04869 0.04755 95 2S 0.02119 -0.04183 0.00791 0.05950 -0.05647 96 2PX 0.00069 0.03109 -0.03139 0.03442 -0.02263 97 2PY -0.04891 0.10429 0.04153 0.12341 -0.05434 98 2PZ -0.00330 0.00440 -0.00260 0.01832 0.08875 99 3S 0.06711 -0.11142 0.09335 0.74802 -0.75028 100 3PX 0.02898 0.00155 -0.06866 0.03576 -0.01669 101 3PY -0.02212 0.04877 0.10719 0.32869 -0.10058 102 3PZ -0.02138 -0.02123 -0.03073 0.02749 0.14883 103 4XX 0.00025 0.00310 -0.01086 -0.00601 0.00425 104 4YY 0.00047 -0.00022 0.01564 -0.00223 0.00405 105 4ZZ -0.00157 -0.00094 -0.00301 -0.00407 0.00293 106 4XY -0.00317 0.00622 0.01369 -0.00742 0.00147 107 4XZ -0.00353 0.00246 -0.00034 0.00426 0.00084 108 4YZ 0.00182 0.00259 0.00624 -0.00623 -0.00666 109 16 H 1S -0.01686 0.05244 0.06319 -0.03227 0.00746 110 2S -0.03920 0.08626 0.14583 -0.61243 0.27761 111 17 H 1S 0.01243 -0.01665 -0.03287 -0.02013 0.00031 112 2S 0.03236 0.01999 -0.17621 -0.32187 0.09625 113 18 H 1S -0.00935 -0.00791 -0.02445 0.02499 0.02579 114 2S -0.04687 -0.00249 -0.15759 -0.25766 0.61306 115 19 Br 1S -0.00004 0.00000 0.01223 -0.00640 0.00113 116 2S 0.00017 -0.00013 -0.08268 0.04603 -0.00817 117 3S -0.00003 0.00040 0.10216 -0.06219 0.01109 118 4S -0.00071 -0.00008 0.17258 -0.08830 0.01563 119 5S 0.00202 -0.00435 -0.11643 0.28443 -0.01108 120 6S -0.00789 0.01163 -0.39406 -0.36946 -0.04125 121 7PX -0.00377 -0.06019 -0.05302 0.00876 -0.00079 122 7PY -0.03839 0.08178 -0.03477 0.00495 -0.00722 123 7PZ 0.09862 0.02880 -0.01525 0.00017 0.00923 124 8PX 0.01165 0.18547 0.16433 -0.02719 0.00240 125 8PY 0.11830 -0.25201 0.10771 -0.01536 0.02260 126 8PZ -0.30385 -0.08876 0.04727 -0.00058 -0.02906 127 9PX -0.02170 -0.33498 -0.29770 0.05087 -0.00011 128 9PY -0.21358 0.45516 -0.19231 0.02794 -0.05004 129 9PZ 0.54679 0.16046 -0.08584 0.00415 0.07558 130 10PX -0.02331 -0.29370 -0.57653 0.07069 -0.05956 131 10PY -0.19412 0.40375 -0.39969 0.05429 -0.03936 132 10PZ 0.48891 0.14140 -0.16689 -0.02459 -0.05638 133 11XX -0.00026 0.00040 -0.07048 0.02763 -0.00535 134 11YY 0.00016 -0.00058 -0.04421 0.03474 -0.00773 135 11ZZ 0.00010 -0.00049 -0.02459 0.02484 -0.00244 136 11XY 0.00081 -0.00044 -0.04008 0.00026 -0.00574 137 11XZ -0.00059 0.00021 -0.01649 -0.00267 0.00236 138 11YZ -0.00078 -0.00069 -0.01098 -0.00266 -0.00878 139 12XX -0.00085 -0.00713 0.03647 0.10598 -0.01077 140 12YY -0.00289 0.00211 -0.01619 0.08264 0.00536 141 12ZZ 0.00160 -0.00147 -0.05476 0.10883 -0.01222 142 12XY -0.00550 0.00327 0.07848 0.00447 0.01434 143 12XZ 0.00458 -0.00018 0.03160 0.00325 -0.02246 144 12YZ 0.00392 0.00364 0.02007 0.00750 0.02266 145 20 H 1S -0.09007 0.00373 -0.00356 -0.00387 -0.06777 146 2S -0.11521 0.00722 -0.15069 -0.56058 -0.94008 46 47 48 49 50 V V V V V Eigenvalues -- 0.11701 0.12593 0.14346 0.15122 0.15985 1 1 C 1S -0.01302 0.04403 0.03673 0.01154 -0.03692 2 2S -0.00183 -0.04920 -0.07111 -0.00909 0.06183 3 2PX 0.01933 -0.03566 -0.10540 -0.07977 0.01510 4 2PY -0.06111 -0.02608 0.01521 -0.02682 -0.02760 5 2PZ 0.10677 -0.03140 -0.07353 -0.03349 -0.03422 6 3S 0.43094 -0.76461 -0.37756 -0.28432 0.43607 7 3PX 0.24344 -0.15126 -0.05478 -0.23109 -0.14882 8 3PY -0.34671 -0.14312 0.11149 0.01220 -0.22584 9 3PZ 0.21383 -0.12861 -0.23777 -0.23293 0.12916 10 4XX 0.00252 -0.00309 0.00348 -0.00885 -0.01330 11 4YY 0.00808 0.01160 -0.00111 0.00649 0.00687 12 4ZZ -0.01441 0.00130 0.00751 0.00362 -0.00052 13 4XY -0.00451 -0.00658 0.00367 0.00275 0.01781 14 4XZ 0.00057 -0.00069 -0.00273 -0.00516 0.00265 15 4YZ 0.00339 -0.00074 -0.00183 0.01348 -0.01704 16 2 C 1S 0.00656 0.02637 0.00413 0.03332 0.04893 17 2S -0.00750 -0.03610 0.00044 -0.02833 -0.09488 18 2PX 0.00895 -0.04880 -0.10811 -0.06166 0.07117 19 2PY -0.01233 -0.05374 0.04070 -0.02605 0.03388 20 2PZ 0.00781 0.09538 -0.08523 0.05726 -0.06624 21 3S -0.16070 -0.36740 -0.08062 -0.59514 -0.50818 22 3PX 0.28845 -0.23599 -0.16292 -0.19476 0.03899 23 3PY -0.11904 -0.22106 -0.03487 -0.01598 0.30874 24 3PZ -0.07344 0.33163 -0.44776 0.28606 -0.06221 25 4XX -0.01178 0.00719 -0.00607 0.00389 0.00206 26 4YY 0.00224 -0.00068 0.01270 0.01336 0.00943 27 4ZZ 0.01074 0.00265 -0.00628 -0.01039 -0.00474 28 4XY 0.01159 0.00280 0.01018 0.01068 -0.01076 29 4XZ -0.00487 0.01089 0.00656 -0.00322 -0.00844 30 4YZ -0.00580 -0.00579 0.00833 -0.00341 0.00053 31 3 H 1S 0.02987 0.04549 -0.04717 -0.03634 -0.02324 32 2S 0.17036 0.59443 -0.57244 0.32223 0.03809 33 4 C 1S 0.04777 0.04638 0.00827 -0.04964 -0.00100 34 2S -0.05098 -0.05852 0.01020 0.05227 0.00408 35 2PX -0.12948 0.04700 -0.18087 -0.10986 -0.00514 36 2PY 0.00509 0.04733 0.04831 -0.01553 0.12008 37 2PZ 0.08302 0.08715 0.01956 0.00194 0.02454 38 3S -0.82400 -0.72120 -0.29639 0.82478 -0.00519 39 3PX -0.42177 0.09790 -0.59555 -0.33659 -0.01137 40 3PY -0.01856 0.06356 0.12616 -0.08253 0.42002 41 3PZ 0.20073 0.15180 0.12776 0.01229 0.00778 42 4XX 0.00235 0.01209 0.00585 -0.00219 -0.00013 43 4YY 0.00139 -0.00356 -0.00835 -0.00609 -0.00396 44 4ZZ 0.00667 0.00374 0.00483 -0.00156 0.00518 45 4XY -0.00126 -0.00596 -0.00762 -0.00640 0.00932 46 4XZ -0.00949 0.00335 0.00146 -0.01032 -0.00025 47 4YZ 0.00066 0.01167 -0.00857 -0.00037 -0.00218 48 5 C 1S 0.02308 0.03888 -0.05155 0.02378 -0.01267 49 2S -0.03646 -0.06297 0.06777 -0.01406 0.01140 50 2PX -0.12298 0.13468 0.07798 -0.08586 -0.05175 51 2PY 0.03436 0.13444 0.02326 -0.03243 0.05289 52 2PZ -0.02082 0.00033 0.00299 0.01822 0.03175 53 3S -0.35462 -0.54230 0.78030 -0.38744 0.23494 54 3PX -0.28497 0.37877 0.37202 -0.17247 -0.19553 55 3PY 0.14044 0.41411 0.07184 -0.11991 0.14210 56 3PZ -0.15267 -0.09518 0.00631 0.16788 0.01886 57 4XX 0.00488 0.00432 0.00146 0.00069 -0.00190 58 4YY 0.00348 0.00539 -0.00551 0.00320 0.00604 59 4ZZ -0.00411 -0.00236 -0.00641 0.00414 -0.00689 60 4XY -0.00304 -0.00497 -0.00896 -0.00545 -0.00107 61 4XZ 0.00550 -0.00473 0.00426 0.00651 0.00097 62 4YZ 0.00232 -0.00091 0.00175 -0.00028 -0.00371 63 6 H 1S 0.02448 -0.03696 -0.02398 0.01815 -0.01059 64 2S 0.47984 -0.40596 -0.63051 0.36990 -0.06640 65 7 H 1S 0.01686 0.02484 0.00819 0.01520 0.03422 66 2S 0.41111 0.61016 -0.29449 0.12558 0.26195 67 8 H 1S -0.02691 0.02667 -0.01079 -0.02805 -0.02480 68 2S -0.18300 0.67786 -0.05691 -0.24391 -0.33999 69 9 H 1S 0.04555 0.01292 0.03410 0.04979 -0.00515 70 2S 0.91883 0.33762 0.76364 0.17563 0.08452 71 10 H 1S -0.03003 0.02522 -0.02424 -0.06227 0.01891 72 2S -0.03953 0.57319 -0.39015 -0.78008 0.28832 73 11 C 1S 0.02988 -0.08626 -0.02091 -0.04389 0.00554 74 2S -0.03352 0.09434 0.02933 0.06076 -0.02281 75 2PX -0.12063 0.03573 -0.19663 -0.06945 0.01206 76 2PY 0.11790 0.02783 0.07612 0.08647 0.00496 77 2PZ -0.01615 0.09192 0.11770 -0.11044 0.01274 78 3S -0.54120 1.40892 0.26910 0.61173 -0.07644 79 3PX -0.31259 0.05972 -0.70037 -0.23166 0.00238 80 3PY 0.30671 -0.03668 0.30179 0.21538 -0.08897 81 3PZ -0.09237 0.17853 0.49397 -0.48526 -0.07100 82 4XX -0.00315 -0.01092 0.00640 -0.00342 -0.00462 83 4YY 0.00138 0.00079 -0.01419 -0.00856 -0.00100 84 4ZZ 0.00697 -0.01065 0.00440 0.00380 0.00220 85 4XY 0.00119 0.00043 -0.00795 -0.00281 -0.00736 86 4XZ 0.00217 -0.00164 -0.00688 0.00005 0.00759 87 4YZ -0.00426 -0.00550 0.00955 -0.00564 -0.00085 88 12 H 1S -0.01402 -0.01856 0.08934 -0.00489 -0.02594 89 2S 0.51840 -0.43238 1.06523 -0.23478 -0.06407 90 13 H 1S 0.00036 0.01660 -0.06214 -0.04202 0.00283 91 2S -0.24900 -0.40410 -0.65818 -0.70704 0.07105 92 14 H 1S 0.03675 -0.03898 -0.01243 0.04278 0.04209 93 2S 0.46623 -0.88167 -0.36174 0.42876 0.11527 94 15 C 1S -0.09610 -0.04831 0.01968 0.03991 0.01642 95 2S 0.11525 0.06044 -0.03513 -0.04643 -0.02818 96 2PX -0.02921 0.08333 -0.02995 0.16246 0.27795 97 2PY 0.06267 -0.00034 -0.02262 -0.02020 0.09174 98 2PZ 0.02504 0.06328 -0.11668 0.20822 -0.18394 99 3S 1.55260 0.75031 -0.30832 -0.71023 -0.16085 100 3PX -0.12625 0.26976 -0.08276 0.55524 1.00459 101 3PY 0.12283 -0.06398 -0.12856 -0.04428 0.31026 102 3PZ -0.00976 0.17292 -0.19645 0.78693 -0.67726 103 4XX -0.00641 -0.00609 0.00260 -0.00628 0.00804 104 4YY -0.00656 -0.00437 -0.00210 0.00031 0.00091 105 4ZZ -0.00991 0.00103 0.00060 0.01479 -0.00420 106 4XY -0.00138 0.00567 0.00429 0.00028 -0.00912 107 4XZ 0.00267 0.00163 0.00232 0.00209 -0.01895 108 4YZ -0.00547 0.00341 0.00204 -0.00108 0.00369 109 16 H 1S -0.01941 0.00755 0.02323 -0.03533 -0.06103 110 2S -0.60746 -0.53427 0.42184 -0.53105 -0.82153 111 17 H 1S -0.02402 -0.01620 -0.00591 -0.00843 0.11714 112 2S -0.74267 -0.16873 0.23578 0.26194 1.64920 113 18 H 1S -0.00654 -0.00390 0.00263 0.07759 -0.05851 114 2S -0.60463 -0.00884 -0.19896 1.37806 -0.59251 115 19 Br 1S -0.00304 0.00536 0.00243 0.00064 0.00191 116 2S 0.02417 -0.04107 -0.01712 -0.00485 -0.01430 117 3S -0.03686 0.06000 0.02248 0.00711 0.02030 118 4S -0.03972 0.07193 0.03418 0.00819 0.02610 119 5S 0.24167 -0.34303 -0.09892 -0.02552 -0.03653 120 6S -0.43704 0.55066 0.12643 -0.00038 -0.05519 121 7PX -0.00349 -0.00973 -0.00209 -0.00107 -0.00035 122 7PY 0.00907 0.00825 -0.00607 -0.00890 0.00075 123 7PZ 0.00156 0.00240 -0.00545 -0.00027 -0.00533 124 8PX 0.01083 0.03042 0.00643 0.00326 0.00086 125 8PY -0.02839 -0.02568 0.01895 0.02803 -0.00227 126 8PZ -0.00496 -0.00741 0.01715 0.00080 0.01671 127 9PX -0.01773 -0.06620 -0.00805 -0.00288 0.01183 128 9PY 0.06213 0.05023 -0.03860 -0.06912 0.00169 129 9PZ 0.01491 0.01167 -0.04276 0.00026 -0.03659 130 10PX -0.05666 -0.04886 -0.01915 -0.05809 -0.15088 131 10PY 0.04144 0.04459 -0.03262 -0.02952 -0.03298 132 10PZ -0.02355 0.02773 0.01883 -0.01229 -0.05409 133 11XX 0.00566 -0.03198 -0.01078 -0.01188 -0.02118 134 11YY 0.02435 -0.02112 -0.01195 0.00550 0.00123 135 11ZZ 0.02341 -0.03295 -0.00852 -0.00356 -0.00889 136 11XY 0.00376 0.01048 -0.00322 -0.01147 0.00030 137 11XZ -0.00636 0.00487 0.00056 -0.00144 -0.00308 138 11YZ -0.00205 0.00464 -0.00083 0.00617 -0.01396 139 12XX 0.13509 -0.13278 -0.02555 0.01544 0.00847 140 12YY 0.08883 -0.16304 -0.02838 -0.04720 -0.05310 141 12ZZ 0.08154 -0.11928 -0.03512 -0.00789 -0.01544 142 12XY -0.01217 -0.03686 0.01085 0.03260 -0.01840 143 12XZ 0.01735 -0.01432 0.00307 0.00527 -0.00310 144 12YZ 0.00693 -0.01689 0.00750 -0.02408 0.04755 145 20 H 1S -0.05098 0.01330 0.04080 -0.03333 0.01289 146 2S -0.62369 0.33049 0.63416 0.24936 -0.23816 51 52 53 54 55 V V V V V Eigenvalues -- 0.16526 0.17554 0.18373 0.18785 0.20531 1 1 C 1S 0.00756 -0.01369 -0.04615 0.00627 -0.06125 2 2S -0.01993 0.00136 0.05890 0.00309 0.05436 3 2PX 0.01374 -0.06557 -0.04771 -0.11675 0.11982 4 2PY -0.00878 0.10643 0.06673 -0.02093 -0.05922 5 2PZ -0.16802 0.10671 -0.06760 0.02339 0.08617 6 3S -0.17208 0.35427 0.71137 -0.18873 1.28678 7 3PX 0.23275 -0.27091 -0.14653 -0.43217 0.79718 8 3PY 0.06405 0.29996 0.51619 -0.16021 -0.31144 9 3PZ -0.65181 0.41375 -0.20670 0.06064 0.14301 10 4XX 0.00536 0.00374 0.00470 0.00859 0.00429 11 4YY -0.00576 -0.01130 -0.01399 -0.00338 0.00649 12 4ZZ -0.00270 0.00179 0.00130 -0.00574 -0.01907 13 4XY -0.00408 0.00324 0.00954 0.00816 -0.00334 14 4XZ 0.01449 -0.00855 -0.00058 -0.00522 0.00908 15 4YZ -0.00646 0.00012 0.00496 -0.00874 -0.00638 16 2 C 1S 0.05444 -0.06665 -0.00653 0.00289 0.05429 17 2S -0.08794 0.04719 0.00905 -0.01555 -0.03452 18 2PX 0.05737 -0.04728 0.04792 0.04851 0.09794 19 2PY 0.00440 0.13802 0.05950 0.12372 -0.04289 20 2PZ 0.06565 -0.09308 -0.01314 0.13525 -0.03348 21 3S -0.84163 1.42040 0.11323 0.04860 -1.09055 22 3PX 0.37446 -0.14744 0.13244 0.18844 0.60358 23 3PY -0.38256 0.33367 -0.10906 0.63773 -0.25985 24 3PZ 0.41448 -0.31804 -0.00124 0.52009 -0.30079 25 4XX -0.00076 -0.01356 0.00249 -0.01144 -0.00916 26 4YY 0.00318 0.00247 0.00342 0.01217 0.00611 27 4ZZ 0.00343 -0.00360 -0.00658 0.00004 0.01347 28 4XY -0.00293 -0.00793 -0.00817 -0.00927 0.00886 29 4XZ -0.00183 0.00586 -0.00712 0.00725 -0.01220 30 4YZ -0.00526 -0.00592 0.00756 -0.00068 0.00309 31 3 H 1S 0.01771 0.00697 -0.05283 0.04836 0.02958 32 2S 0.78186 -0.89615 -0.14820 0.55211 0.38965 33 4 C 1S -0.01243 -0.00777 0.03668 -0.10881 -0.02731 34 2S 0.04688 0.01944 -0.00948 0.11748 0.02658 35 2PX 0.01755 -0.02005 0.19698 0.04188 0.01927 36 2PY 0.01188 0.03171 0.18905 -0.02606 -0.01692 37 2PZ -0.08167 0.06981 0.04126 -0.00131 -0.03776 38 3S 0.02475 0.07460 -0.93270 1.96696 0.42398 39 3PX 0.04872 0.08371 0.70130 0.12180 -0.15961 40 3PY -0.18355 -0.26759 0.52555 -0.05509 -0.11158 41 3PZ -0.64743 0.31959 0.01980 0.03752 -0.04911 42 4XX -0.00843 -0.00389 0.00331 -0.00416 -0.00164 43 4YY -0.01121 -0.00292 0.00033 -0.00734 -0.00572 44 4ZZ 0.01967 0.00763 0.00441 -0.00711 0.00124 45 4XY 0.00356 0.00338 0.00631 0.00484 -0.00624 46 4XZ -0.00001 -0.00364 0.00971 0.00709 -0.00044 47 4YZ 0.00884 0.00790 -0.00618 0.00971 -0.00499 48 5 C 1S -0.05065 0.05136 -0.02632 0.05888 0.04574 49 2S 0.04218 -0.03952 0.03323 -0.05201 -0.04415 50 2PX -0.03373 -0.13074 0.03660 0.11086 0.10330 51 2PY 0.14103 0.26539 0.02209 0.01439 0.08079 52 2PZ 0.09744 0.12674 -0.03989 0.06342 -0.09057 53 3S 1.04534 -1.03700 0.44834 -0.97648 -0.87738 54 3PX -0.24305 -0.33912 -0.10317 0.39708 0.33966 55 3PY 0.78983 0.67633 -0.06680 -0.06273 0.11033 56 3PZ 0.39840 0.49687 -0.22677 0.44444 -0.20407 57 4XX -0.01819 0.00104 -0.00222 -0.00389 0.00924 58 4YY 0.01482 0.00675 0.00446 0.00576 -0.00547 59 4ZZ -0.00446 0.00467 -0.00541 0.01309 0.00526 60 4XY -0.01126 -0.00028 0.00804 -0.00447 -0.00040 61 4XZ -0.00007 0.00252 -0.01005 -0.00086 -0.00058 62 4YZ 0.00254 -0.00006 -0.00553 -0.01095 -0.00103 63 6 H 1S -0.06441 0.00206 -0.02227 -0.04386 0.02092 64 2S -0.87834 -0.03080 -0.11204 -0.24035 0.07746 65 7 H 1S 0.10223 0.04023 -0.00223 0.01390 -0.01859 66 2S 0.71431 1.51122 -0.19722 0.28974 0.31463 67 8 H 1S -0.06680 -0.02482 0.02054 0.01699 0.03988 68 2S -0.90823 -0.38780 0.02044 0.55176 0.89741 69 9 H 1S -0.00938 0.02446 -0.05013 -0.04992 -0.02499 70 2S -0.46904 0.21086 -0.37953 -0.89856 -0.26939 71 10 H 1S 0.00035 0.00513 0.07558 0.03627 -0.03072 72 2S -0.26663 0.11503 1.38272 -0.46360 -0.34418 73 11 C 1S -0.00214 0.00028 0.02954 0.06723 -0.03345 74 2S -0.00668 0.00534 -0.03946 -0.06903 0.02974 75 2PX 0.02982 0.09476 -0.09091 -0.09404 0.01106 76 2PY -0.00145 0.04427 0.22288 0.04787 0.13407 77 2PZ -0.12314 0.04131 -0.07176 0.17527 -0.06120 78 3S 0.00528 0.04517 -0.37534 -1.28335 0.66217 79 3PX -0.10608 0.38281 -0.25531 -0.05143 -0.19860 80 3PY 0.18617 0.11415 0.71037 0.28809 0.60010 81 3PZ -0.48706 0.31815 -0.20876 0.43962 -0.10240 82 4XX -0.00374 0.01079 0.00153 0.01455 -0.00105 83 4YY -0.00784 -0.00372 0.00189 -0.00255 -0.01489 84 4ZZ 0.00750 -0.00643 0.00447 -0.00013 0.00971 85 4XY 0.00260 0.00162 0.00599 0.00222 -0.00186 86 4XZ -0.00662 0.00354 0.00094 -0.00171 -0.00648 87 4YZ -0.00327 0.00397 0.00443 -0.00377 0.00829 88 12 H 1S 0.01438 0.01596 0.00579 0.05510 0.02990 89 2S -0.25751 -0.10850 0.50178 1.15548 -0.04525 90 13 H 1S -0.03184 -0.01691 -0.03730 -0.03524 -0.08497 91 2S -0.25705 -0.08876 -0.83177 0.15374 -1.09028 92 14 H 1S 0.02660 -0.03126 0.02446 -0.00782 0.01883 93 2S 0.59642 -0.40152 0.68059 -0.07988 0.10626 94 15 C 1S -0.02176 0.05512 0.03641 -0.02335 0.04139 95 2S 0.02145 -0.06652 -0.03610 0.01001 -0.04198 96 2PX -0.09781 -0.04480 -0.00592 -0.00966 -0.01785 97 2PY -0.00170 0.00559 0.13737 0.09059 -0.13650 98 2PZ -0.04737 0.00133 0.09292 0.05089 -0.11320 99 3S 0.32823 -0.93770 -0.68183 0.55542 -0.71833 100 3PX -0.34178 -0.21356 -0.17294 0.20935 -0.38354 101 3PY -0.09600 0.16972 0.52955 0.20990 -0.42392 102 3PZ -0.02101 -0.03886 0.41514 0.05225 -0.41927 103 4XX -0.00174 -0.00186 -0.00726 -0.00127 0.01240 104 4YY -0.00116 0.01024 0.01130 0.00001 0.00492 105 4ZZ -0.00390 0.00131 0.00148 -0.00388 -0.00707 106 4XY 0.00222 -0.00106 -0.00448 -0.00041 0.00015 107 4XZ 0.00122 0.00386 0.00705 -0.01049 0.00982 108 4YZ 0.01287 -0.00747 0.00150 0.00128 0.00372 109 16 H 1S 0.02784 0.01131 -0.01212 -0.02597 0.07056 110 2S 0.31586 0.47208 -0.15855 -0.53285 1.09228 111 17 H 1S 0.00062 -0.03497 -0.04998 0.02583 0.00641 112 2S -0.35959 0.07944 -0.27561 -0.15346 0.40462 113 18 H 1S -0.03958 0.02960 0.03475 -0.02796 -0.02070 114 2S -0.37386 0.29284 0.50788 -0.14158 -0.14436 115 19 Br 1S -0.00332 -0.00280 0.00440 -0.00152 0.00268 116 2S 0.02639 0.02212 -0.03356 0.01193 -0.02080 117 3S -0.04015 -0.03348 0.04873 -0.01792 0.03091 118 4S -0.04369 -0.03687 0.05971 -0.02034 0.03568 119 5S 0.25011 0.23177 -0.25505 0.18938 -0.24325 120 6S -0.42080 -0.41986 0.39425 -0.44096 0.49044 121 7PX 0.00282 0.00606 -0.00492 -0.00032 0.00119 122 7PY -0.00869 -0.00332 0.00826 -0.00104 -0.00253 123 7PZ 0.00768 -0.00243 0.00941 -0.00735 -0.00189 124 8PX -0.00886 -0.01900 0.01530 0.00104 -0.00379 125 8PY 0.02713 0.01037 -0.02615 0.00311 0.00793 126 8PZ -0.02412 0.00753 -0.02960 0.02292 0.00594 127 9PX 0.02111 0.04233 -0.02718 -0.00212 0.01245 128 9PY -0.05710 -0.01971 0.07308 0.00146 -0.01889 129 9PZ 0.05429 -0.01201 0.07056 -0.04418 -0.01394 130 10PX 0.01643 0.02505 -0.04789 -0.08790 0.01734 131 10PY -0.02055 -0.04967 -0.06886 -0.11040 0.05843 132 10PZ 0.06212 -0.05344 0.02015 -0.09061 0.01800 133 11XX 0.02142 0.02848 -0.01949 0.01136 -0.02059 134 11YY 0.01474 0.00499 -0.02914 0.00979 -0.02370 135 11ZZ 0.02187 0.01475 -0.02110 0.00482 0.00006 136 11XY -0.01703 -0.00169 -0.00650 -0.01548 0.00950 137 11XZ 0.01037 -0.00475 0.01121 -0.02016 -0.01063 138 11YZ 0.00925 -0.01360 -0.00787 -0.00269 0.00792 139 12XX 0.09715 0.05818 -0.11361 0.05326 -0.08082 140 12YY 0.12139 0.13001 -0.08732 0.06264 -0.04775 141 12ZZ 0.10264 0.09640 -0.10343 0.09171 -0.15353 142 12XY 0.06743 0.00066 0.01523 0.03977 -0.02816 143 12XZ -0.02660 0.01040 -0.03696 0.06434 0.04459 144 12YZ -0.02184 0.04306 0.02976 0.00039 -0.02632 145 20 H 1S 0.03650 -0.01086 -0.01315 -0.01475 -0.07026 146 2S 0.74677 -0.35966 0.08113 -0.01598 -1.02258 56 57 58 59 60 V V V V V Eigenvalues -- 0.21102 0.22357 0.23654 0.23814 0.26540 1 1 C 1S -0.01822 -0.07604 0.00552 -0.06036 -0.01846 2 2S 0.01403 0.08204 -0.01014 0.06012 0.00453 3 2PX -0.04515 0.07495 -0.05330 -0.03628 0.15994 4 2PY 0.11869 0.10398 -0.00837 0.28266 -0.15015 5 2PZ -0.03339 -0.09076 -0.09435 -0.06443 -0.21462 6 3S 0.35584 1.48233 -0.04840 1.27861 0.40505 7 3PX -0.13308 0.45900 -0.23631 -0.31292 0.93125 8 3PY 0.72930 0.32919 0.10595 0.91485 -0.80247 9 3PZ -0.16050 -0.39251 -0.46558 -0.42027 -1.06817 10 4XX 0.00552 -0.01442 0.01098 0.00266 -0.01270 11 4YY -0.01743 0.00149 0.00204 -0.00991 0.00970 12 4ZZ 0.00924 0.00093 -0.01511 -0.00184 0.00035 13 4XY 0.00440 0.01201 -0.00480 -0.00178 0.00739 14 4XZ 0.00949 0.01274 0.00051 0.00226 0.01772 15 4YZ -0.00335 0.00915 -0.00009 -0.00585 -0.00916 16 2 C 1S 0.04862 0.06952 -0.10046 0.00783 0.04331 17 2S -0.04274 -0.07299 0.09415 -0.00082 -0.03010 18 2PX -0.05123 0.00627 0.23454 0.13463 0.27452 19 2PY -0.07251 -0.04170 -0.14893 0.07074 0.13408 20 2PZ 0.05874 -0.20319 0.08188 0.11067 -0.17098 21 3S -0.93995 -1.33358 1.94198 -0.16260 -0.96894 22 3PX -0.38106 0.02779 1.16903 0.75470 1.24685 23 3PY -0.49734 -0.31725 -0.72937 0.22637 0.60732 24 3PZ 0.19844 -0.70853 0.47218 0.41962 -0.92196 25 4XX 0.00137 0.00957 -0.00947 -0.00151 0.00894 26 4YY 0.00103 -0.00495 -0.01454 0.00781 -0.00463 27 4ZZ 0.00449 0.00160 0.01020 -0.00560 -0.00011 28 4XY -0.01104 -0.00274 0.00077 -0.00574 -0.01034 29 4XZ 0.01152 -0.00219 -0.00030 -0.00417 -0.01131 30 4YZ 0.01201 0.02042 0.00919 -0.00367 -0.00998 31 3 H 1S 0.04465 -0.05065 0.02061 0.01231 0.00143 32 2S 0.63898 -0.32706 0.27555 0.62621 -0.32825 33 4 C 1S -0.02485 0.00891 0.08476 -0.00928 -0.03022 34 2S 0.04616 -0.02218 -0.05069 0.03495 -0.00435 35 2PX 0.05819 -0.08513 -0.02425 -0.22328 0.02542 36 2PY 0.01700 0.02729 -0.15051 0.04077 0.03972 37 2PZ 0.02221 -0.16670 -0.14449 0.16893 0.12873 38 3S 0.27125 -0.17076 -1.73099 -0.03477 0.70691 39 3PX 0.45568 -0.27419 -0.13667 -0.90979 -0.16016 40 3PY 0.10046 0.19977 -0.98719 0.01822 0.27563 41 3PZ -0.03548 -0.51439 -0.82454 0.44977 0.80759 42 4XX -0.00545 -0.00319 -0.02318 0.00161 -0.00168 43 4YY 0.00326 -0.00484 0.02787 0.00079 -0.00029 44 4ZZ 0.00011 0.00590 0.00943 -0.00099 -0.00553 45 4XY 0.00793 0.00706 -0.00294 0.00805 0.02636 46 4XZ -0.00417 0.01606 0.00046 0.00342 -0.00912 47 4YZ -0.00773 -0.01515 0.00083 0.00248 -0.00795 48 5 C 1S 0.03541 -0.00452 -0.02331 0.01132 0.01632 49 2S -0.03838 0.01025 0.01211 -0.00998 -0.00776 50 2PX -0.23777 0.01596 -0.03028 0.11022 -0.04074 51 2PY -0.09653 0.16076 0.03853 -0.06276 -0.07249 52 2PZ -0.05936 -0.15609 -0.12293 0.00894 0.07215 53 3S -0.59906 -0.04418 0.48378 -0.13152 -0.39793 54 3PX -0.82168 0.15506 -0.20250 0.65549 -0.18112 55 3PY -0.43952 0.54836 0.45391 -0.27080 -0.47863 56 3PZ -0.06184 -0.60238 -0.54364 0.05321 0.48405 57 4XX -0.00094 0.00781 0.00157 0.00512 -0.00059 58 4YY 0.00264 -0.00206 -0.00523 -0.00166 0.00221 59 4ZZ 0.00650 -0.00685 0.00307 0.00085 -0.00110 60 4XY 0.01030 0.00368 0.00323 -0.00786 -0.00274 61 4XZ 0.00753 -0.00794 0.00240 0.00746 0.01671 62 4YZ -0.00279 0.00838 0.02440 -0.00998 -0.00595 63 6 H 1S 0.06781 -0.00330 0.06609 -0.02517 0.02641 64 2S 1.36101 -0.09275 0.23072 -0.33119 0.31714 65 7 H 1S -0.02089 0.02361 -0.02253 -0.01955 0.00026 66 2S -0.01488 0.52943 0.07411 -0.42258 -0.17011 67 8 H 1S -0.03983 0.06075 0.01095 0.00665 -0.09223 68 2S -0.55896 0.59684 0.03372 0.57201 -0.50322 69 9 H 1S -0.01245 -0.07634 -0.06288 0.02155 0.01054 70 2S -0.42320 -0.20418 -0.01788 1.16591 0.27535 71 10 H 1S -0.02884 0.00352 -0.04694 0.02073 0.05544 72 2S 0.10396 -0.40591 -0.34823 -0.43043 0.31973 73 11 C 1S -0.06245 -0.00852 0.03428 0.01004 0.00966 74 2S 0.04873 -0.00708 -0.00188 0.01392 -0.00757 75 2PX -0.04490 -0.09494 0.05089 0.14791 0.10521 76 2PY 0.07500 -0.15267 0.10151 0.01125 0.05964 77 2PZ 0.11328 0.08147 0.12613 -0.02643 0.15451 78 3S 1.31885 0.15648 -0.81482 -0.31937 -0.19935 79 3PX -0.41558 -0.49508 0.47944 0.68768 0.42409 80 3PY -0.06857 -0.70617 0.81162 0.20169 0.27295 81 3PZ 0.31287 0.27074 0.48549 -0.20957 0.77004 82 4XX -0.00217 -0.01099 0.00435 0.00078 -0.00514 83 4YY 0.00775 0.00603 0.00745 -0.00111 0.00847 84 4ZZ -0.01523 0.00326 -0.00630 0.00313 -0.00139 85 4XY -0.00605 -0.01111 0.02499 0.01071 0.00478 86 4XZ -0.01555 -0.00313 -0.00335 0.00944 0.01434 87 4YZ -0.00301 0.00225 0.00567 -0.00091 0.01766 88 12 H 1S 0.04358 0.00407 -0.00942 -0.07687 -0.04998 89 2S 0.20430 0.29430 0.42802 -0.69394 0.11280 90 13 H 1S 0.03735 0.06700 -0.00294 -0.01162 0.00226 91 2S -0.46852 0.81128 -0.26467 0.03569 -0.04711 92 14 H 1S -0.09540 -0.00373 -0.06686 0.02902 -0.03659 93 2S -0.90936 -0.36918 -0.40515 0.14732 -0.81645 94 15 C 1S 0.02094 0.02243 0.00959 0.05111 -0.01705 95 2S -0.02299 -0.01697 0.01328 -0.02896 -0.00122 96 2PX -0.08163 -0.03389 0.15928 -0.05947 -0.00902 97 2PY 0.12645 0.08831 -0.02600 0.15071 -0.06813 98 2PZ -0.11328 0.15094 -0.02512 -0.02904 0.09890 99 3S -0.45701 -0.36034 -0.38538 -1.02977 0.52989 100 3PX -0.34464 -0.14293 0.36282 -0.40298 -0.08813 101 3PY 0.54923 0.62236 0.05808 1.07950 -0.61885 102 3PZ -0.30304 0.44745 0.13304 -0.04147 0.56178 103 4XX -0.00257 0.00075 -0.00550 -0.00858 0.00684 104 4YY 0.00932 0.00507 0.00411 0.02757 -0.01642 105 4ZZ -0.00747 -0.00275 0.00510 -0.00973 0.00568 106 4XY -0.00159 -0.02388 0.00634 -0.01235 -0.00882 107 4XZ 0.00289 -0.00330 0.00433 -0.00213 -0.00065 108 4YZ 0.00545 -0.00058 0.00092 0.00655 0.02096 109 16 H 1S 0.01492 -0.09199 0.00718 -0.02632 0.00742 110 2S 0.22419 -0.49492 -0.28286 0.05069 0.06397 111 17 H 1S -0.01495 0.03051 -0.01232 -0.02859 0.04391 112 2S -0.01487 -0.32430 0.49114 -0.08309 -0.36280 113 18 H 1S -0.04391 0.00391 0.03320 -0.06331 0.00562 114 2S -0.56570 0.48791 0.28030 -0.20348 0.52362 115 19 Br 1S -0.00071 -0.00437 -0.00210 -0.00298 0.00033 116 2S 0.00578 0.03483 0.01539 0.02311 -0.00169 117 3S -0.00905 -0.05322 -0.02130 -0.03407 0.00098 118 4S -0.00903 -0.05765 -0.02917 -0.04069 0.00562 119 5S 0.04731 0.35225 0.17427 0.24328 0.04250 120 6S -0.04421 -0.59443 -0.34748 -0.45164 -0.12620 121 7PX 0.00058 -0.00470 0.00563 -0.00095 -0.00154 122 7PY -0.00381 0.00465 -0.00495 0.00420 0.00321 123 7PZ 0.00603 0.00275 -0.00767 -0.00345 0.00440 124 8PX -0.00178 0.01463 -0.01768 0.00321 0.00454 125 8PY 0.01177 -0.01468 0.01547 -0.01339 -0.01006 126 8PZ -0.01895 -0.00850 0.02419 0.01095 -0.01378 127 9PX 0.00186 -0.02681 0.04190 -0.01770 0.00635 128 9PY -0.01729 0.03766 -0.03083 0.04395 0.01986 129 9PZ 0.04293 0.01181 -0.06096 -0.03156 0.02723 130 10PX 0.07109 -0.02431 -0.04497 0.02191 -0.14836 131 10PY -0.05114 0.00901 -0.08716 -0.13111 0.05485 132 10PZ 0.04160 0.07837 0.00783 0.02711 0.08306 133 11XX 0.01670 0.00383 0.02024 0.02929 -0.03122 134 11YY -0.00421 0.03846 0.00172 0.00362 0.00582 135 11ZZ 0.00055 0.03465 0.00800 0.01614 0.02443 136 11XY -0.01691 -0.01326 -0.01591 -0.01126 0.00670 137 11XZ 0.01699 0.00583 -0.01113 -0.00069 0.00018 138 11YZ 0.00031 0.02188 0.00057 0.00601 0.02766 139 12XX -0.00932 0.22685 0.01555 0.04970 0.11179 140 12YY 0.04288 0.09956 0.08587 0.12184 0.01625 141 12ZZ 0.03828 0.11765 0.07611 0.10138 -0.06690 142 12XY 0.06627 0.04792 0.04611 0.01891 -0.02976 143 12XZ -0.05649 -0.01071 0.04679 0.00793 0.01187 144 12YZ 0.00161 -0.08027 -0.00150 -0.02744 -0.09345 145 20 H 1S 0.05863 -0.00356 -0.02987 0.02916 0.06379 146 2S 0.39192 -0.13199 0.47569 0.33923 0.58938 61 62 63 64 65 V V V V V Eigenvalues -- 0.27190 0.32479 0.42792 0.44358 0.45539 1 1 C 1S 0.02581 -0.02444 0.00064 0.00983 0.00185 2 2S -0.00298 0.00919 -0.06164 0.02285 -0.02899 3 2PX -0.00603 0.06477 -0.09565 -0.14964 0.22094 4 2PY -0.01145 0.11674 0.27843 -0.08407 -0.21180 5 2PZ 0.01396 0.01647 -0.05290 0.26175 -0.03400 6 3S -0.82093 0.48081 0.53267 -0.48744 -0.22214 7 3PX -0.34221 0.30092 -0.29899 0.06405 -0.34320 8 3PY -0.47362 0.41643 -0.01260 0.32608 0.13229 9 3PZ 0.26880 -0.07860 -0.00464 0.02101 0.10228 10 4XX 0.00980 -0.00280 -0.03136 -0.04450 0.01604 11 4YY -0.00767 0.00063 0.07113 -0.00220 -0.02190 12 4ZZ 0.00035 0.00517 -0.03266 0.03721 0.00032 13 4XY 0.00425 0.00059 -0.00485 -0.02438 0.05103 14 4XZ -0.01531 0.00606 -0.02325 0.03326 0.00695 15 4YZ -0.01881 0.00492 0.00767 0.01040 0.01170 16 2 C 1S 0.01125 -0.00437 -0.00988 -0.02021 -0.00099 17 2S -0.00517 0.00572 -0.00359 -0.02453 -0.02098 18 2PX -0.01572 0.08551 0.04939 0.27399 0.15323 19 2PY 0.30042 -0.01769 0.04443 0.21152 0.02430 20 2PZ 0.12399 -0.04681 0.06502 0.08499 0.04573 21 3S -0.23879 0.19542 0.11578 0.48265 0.28677 22 3PX -0.03795 0.30196 0.02733 -0.52225 -0.18517 23 3PY 1.57852 -0.36994 0.09124 0.06457 -0.16060 24 3PZ 0.64658 -0.22422 0.11017 0.22041 -0.01321 25 4XX -0.00651 0.01205 -0.00008 0.01736 0.00492 26 4YY 0.01776 -0.00751 -0.01266 -0.00430 0.00686 27 4ZZ -0.00341 0.00065 -0.00127 -0.02549 -0.00919 28 4XY -0.00565 0.01002 0.01592 0.03935 -0.01131 29 4XZ -0.00572 0.00102 0.01293 0.02809 -0.02883 30 4YZ 0.01144 0.00746 -0.00258 0.00282 0.02563 31 3 H 1S -0.04614 -0.02755 0.03269 -0.06157 -0.11416 32 2S 0.13094 -0.08595 0.08904 0.01664 0.06688 33 4 C 1S -0.00788 -0.01533 -0.00357 -0.00634 0.00268 34 2S -0.00236 0.03009 -0.07766 -0.02689 0.07162 35 2PX -0.10422 0.00165 0.16988 0.03351 -0.12446 36 2PY 0.25861 -0.14738 -0.06560 -0.02004 0.02416 37 2PZ -0.23312 -0.02522 -0.03744 -0.05071 0.15170 38 3S 0.28540 0.25616 0.20669 0.11852 -0.12263 39 3PX -0.56086 -0.13895 -0.18607 -0.06967 0.08467 40 3PY 1.44006 -0.51163 0.07230 0.24600 -0.02703 41 3PZ -1.04057 0.03533 -0.03386 -0.04719 -0.08236 42 4XX 0.00107 0.00394 -0.00333 0.00690 -0.01422 43 4YY -0.01727 -0.00079 -0.01409 -0.02420 0.01040 44 4ZZ 0.01668 -0.00120 -0.00772 0.00211 0.02444 45 4XY 0.00578 -0.00424 -0.00862 -0.00500 0.00292 46 4XZ -0.00720 -0.01411 -0.01648 0.00050 0.02305 47 4YZ -0.00388 -0.00702 0.00639 -0.00272 -0.02416 48 5 C 1S -0.03844 -0.00283 -0.00269 0.00178 0.00981 49 2S 0.02069 0.02626 -0.00489 0.01533 0.04272 50 2PX -0.07363 -0.01320 0.01362 -0.05831 -0.11428 51 2PY 0.01648 0.05555 -0.05530 0.06213 0.17468 52 2PZ -0.17296 0.08851 0.01454 -0.03721 -0.15359 53 3S 0.89083 -0.05811 0.07901 -0.05996 -0.18395 54 3PX -0.34960 -0.11420 -0.10062 0.16171 0.27174 55 3PY 0.19187 0.10413 0.05358 -0.06550 -0.26265 56 3PZ -1.20340 0.33749 0.01605 -0.14794 0.12760 57 4XX 0.01033 -0.00410 -0.00766 0.01104 0.01329 58 4YY 0.01506 -0.00444 0.00754 -0.00541 -0.01715 59 4ZZ -0.03174 0.01127 -0.00129 -0.00173 0.02354 60 4XY -0.00308 -0.00207 -0.00371 -0.00097 0.00342 61 4XZ 0.00246 0.01410 0.00637 -0.01003 -0.00539 62 4YZ 0.00451 0.00369 0.00479 -0.00445 -0.01575 63 6 H 1S 0.05146 0.03757 0.01935 -0.01699 -0.02682 64 2S 0.56950 -0.15367 0.04059 0.03906 0.02173 65 7 H 1S 0.08723 -0.00050 0.04318 -0.01468 -0.11894 66 2S -0.03842 0.22362 -0.00696 0.01137 0.00854 67 8 H 1S -0.00711 -0.07083 -0.06837 0.07174 0.10207 68 2S 0.07838 -0.33324 -0.11665 0.15633 0.17190 69 9 H 1S 0.03713 0.04153 0.07738 0.05279 -0.10889 70 2S -0.07546 -0.08716 -0.10559 -0.01429 0.18699 71 10 H 1S -0.01839 -0.06731 -0.06589 -0.03175 -0.00311 72 2S -0.32659 -0.60013 -0.02838 -0.05727 0.01256 73 11 C 1S 0.00553 0.01841 0.00157 0.01762 0.00119 74 2S 0.01350 0.00389 0.02348 0.01779 -0.05541 75 2PX 0.09372 -0.06343 -0.04742 -0.21630 0.12540 76 2PY 0.04994 -0.08137 -0.01277 -0.05180 -0.07304 77 2PZ 0.02907 0.02292 -0.00016 -0.07110 -0.08040 78 3S -0.27921 -0.39633 -0.08012 -0.07423 0.25059 79 3PX 0.79379 0.01612 0.13596 0.60266 -0.09209 80 3PY 0.02156 0.02520 0.15666 0.16401 0.18544 81 3PZ 0.14724 0.06457 0.06515 0.03630 0.10608 82 4XX 0.02028 -0.00188 0.00960 0.03883 0.01279 83 4YY -0.01035 0.00327 -0.00004 0.00582 -0.01284 84 4ZZ -0.01118 0.00717 -0.00275 -0.01895 -0.00531 85 4XY -0.00162 0.00938 0.01234 0.03452 0.00383 86 4XZ 0.00905 0.00234 -0.00311 0.01835 0.00321 87 4YZ -0.00542 0.00271 0.00001 0.00461 0.02189 88 12 H 1S -0.01645 -0.01983 0.00801 -0.06558 0.02717 89 2S -0.36925 0.17947 0.04954 -0.08788 -0.07523 90 13 H 1S -0.03353 0.01062 -0.02536 -0.04676 -0.07024 91 2S 0.01822 0.29168 -0.09729 0.01788 -0.11712 92 14 H 1S -0.02991 0.02059 -0.03229 -0.07587 -0.01906 93 2S -0.31723 0.04911 -0.03263 0.06188 -0.00442 94 15 C 1S -0.00711 0.00008 0.01572 0.00057 -0.00968 95 2S -0.03148 0.03179 0.13538 0.04749 0.02161 96 2PX -0.07812 0.06179 -0.13553 0.06685 -0.26019 97 2PY 0.00455 0.13129 -0.36148 -0.02003 0.07653 98 2PZ 0.06132 0.05633 -0.11857 -0.05977 -0.13392 99 3S 0.46997 0.00112 -0.52844 -0.18448 -0.08436 100 3PX -0.03964 -0.22090 0.06692 -0.09597 0.46090 101 3PY -0.30620 0.46755 0.78977 0.01963 -0.31868 102 3PZ 0.00866 0.01450 0.13874 -0.00997 0.18709 103 4XX 0.00176 0.00558 -0.01137 -0.00420 0.00940 104 4YY 0.00127 0.01815 0.02845 0.00571 -0.05208 105 4ZZ -0.00328 -0.01194 0.01551 0.00896 0.03616 106 4XY 0.00690 0.00204 -0.04055 0.01592 -0.01153 107 4XZ -0.00712 0.01157 -0.00949 0.00758 -0.01338 108 4YZ 0.00742 0.00237 -0.01676 0.00057 -0.01194 109 16 H 1S 0.04441 0.02850 -0.16634 0.05337 -0.09049 110 2S 0.19478 -0.35389 0.13857 0.04320 0.06579 111 17 H 1S -0.00153 -0.06287 -0.01698 -0.01527 0.11977 112 2S -0.30607 -0.23902 -0.00234 0.07746 0.01017 113 18 H 1S -0.03255 -0.06809 0.04858 -0.00776 0.15939 114 2S -0.00635 -0.11793 -0.01913 -0.08034 0.02128 115 19 Br 1S 0.00512 0.02101 0.00001 -0.00091 0.00171 116 2S -0.04348 -0.17625 -0.00184 0.01183 -0.01756 117 3S 0.07109 0.28472 0.00610 -0.02538 0.03275 118 4S 0.06424 0.26767 -0.00327 -0.00850 0.02162 119 5S -0.52030 -2.39182 -0.00830 0.07078 -0.13770 120 6S 0.92479 4.66175 -0.04997 -0.07534 0.23897 121 7PX 0.00244 0.02797 0.00473 -0.02121 0.03031 122 7PY 0.00211 0.00530 0.00627 -0.02420 0.02124 123 7PZ -0.00503 0.00281 0.00051 -0.01183 0.00929 124 8PX -0.00736 -0.08845 -0.01528 0.06782 -0.09744 125 8PY -0.00664 -0.01656 -0.01927 0.07762 -0.06826 126 8PZ 0.01573 -0.00870 -0.00171 0.03841 -0.02985 127 9PX 0.00234 0.22490 0.05858 -0.21258 0.32254 128 9PY 0.01651 0.03100 0.02630 -0.25175 0.22670 129 9PZ -0.03070 0.01249 0.01014 -0.14550 0.09894 130 10PX -0.00183 0.09347 -0.20077 0.30156 -0.33726 131 10PY -0.04326 0.10616 0.00415 0.30080 -0.27215 132 10PZ -0.08508 0.07911 -0.06636 0.24053 -0.11892 133 11XX -0.01628 -0.11318 -0.10382 -0.04444 -0.01453 134 11YY -0.04083 -0.14032 0.13863 0.03391 0.06365 135 11ZZ -0.04685 -0.16105 -0.04409 0.05022 -0.09983 136 11XY 0.01010 0.02020 0.05714 -0.00684 -0.08119 137 11XZ -0.02479 0.02022 -0.02665 0.13381 0.04022 138 11YZ -0.00359 0.02743 -0.01306 0.04275 -0.03658 139 12XX -0.31452 -1.10708 0.41005 0.35076 -0.08509 140 12YY -0.20868 -1.01340 -0.66236 -0.03364 -0.46086 141 12ZZ -0.18567 -0.93133 0.16502 -0.11270 0.30808 142 12XY -0.04848 -0.06488 -0.28427 0.05780 0.35876 143 12XZ 0.08635 -0.07208 0.10680 -0.59128 -0.19191 144 12YZ 0.00410 -0.10820 0.05117 -0.18549 0.15907 145 20 H 1S -0.00039 0.00343 -0.12670 0.17395 -0.04275 146 2S -0.08117 -0.12772 0.16697 -0.16323 0.02127 66 67 68 69 70 V V V V V Eigenvalues -- 0.47190 0.47721 0.49207 0.51099 0.52548 1 1 C 1S -0.01936 -0.00350 0.00355 0.00621 0.00036 2 2S 0.22937 0.03193 -0.06591 0.01815 -0.08685 3 2PX 0.20503 0.02818 0.02735 -0.20151 -0.09449 4 2PY -0.10171 -0.06912 0.00525 0.03870 -0.13779 5 2PZ -0.19430 -0.21750 0.05451 -0.01377 0.08574 6 3S -0.21292 0.22209 0.08011 -0.45058 0.50101 7 3PX -0.26844 0.28684 -0.44084 0.34369 0.38955 8 3PY 0.04629 0.30509 0.03788 0.09667 0.40185 9 3PZ 0.14219 -0.02453 -0.17796 0.29291 -0.18051 10 4XX -0.03560 0.02949 -0.01547 -0.00855 0.00673 11 4YY 0.01489 -0.00246 -0.00641 -0.01599 0.01674 12 4ZZ 0.03789 -0.01325 0.00866 0.01402 -0.02625 13 4XY -0.04698 -0.00546 0.00024 0.03576 -0.01219 14 4XZ -0.03565 -0.02412 -0.00165 0.00670 -0.00112 15 4YZ -0.02941 0.02846 0.00410 -0.00849 0.01166 16 2 C 1S 0.01489 0.01473 -0.00429 -0.00802 0.00779 17 2S -0.01836 -0.01130 -0.02887 0.00086 -0.01918 18 2PX -0.01734 -0.08143 -0.09089 0.10215 -0.08596 19 2PY -0.06553 0.18869 -0.16080 -0.02487 0.26381 20 2PZ 0.02880 0.07982 0.03970 -0.00657 -0.02721 21 3S 0.15655 -0.39574 0.48898 0.45814 -0.21299 22 3PX 0.18514 0.42082 0.35611 -0.17638 0.27452 23 3PY 0.20914 -0.30919 0.00963 -0.10619 -0.38684 24 3PZ -0.01212 -0.19720 0.26095 0.01992 -0.12331 25 4XX 0.05904 0.01788 0.00199 0.01449 0.01120 26 4YY -0.01449 -0.03668 0.03958 0.02995 -0.03744 27 4ZZ -0.02105 0.01414 -0.03340 -0.02995 0.02356 28 4XY 0.01468 0.02138 0.01475 0.01361 0.04907 29 4XZ -0.04033 -0.01560 -0.01051 0.02377 0.03024 30 4YZ 0.01866 0.01834 0.01476 0.02885 -0.00171 31 3 H 1S -0.16650 0.00857 -0.11784 -0.11244 0.10816 32 2S 0.11043 0.12224 0.22871 -0.01345 -0.05383 33 4 C 1S -0.00088 -0.01518 0.00373 0.01104 -0.00293 34 2S 0.00212 0.00773 0.05506 0.01380 -0.01579 35 2PX 0.00997 0.11020 0.16766 0.04159 0.04905 36 2PY -0.06718 -0.18085 0.20820 0.12092 -0.19401 37 2PZ 0.06313 0.03790 0.01407 0.15898 0.11457 38 3S 0.21738 0.24902 -0.17341 -0.03308 -0.06713 39 3PX 0.01509 -0.41588 -0.16104 0.01505 -0.02901 40 3PY 0.17663 0.24000 -0.35836 -0.24957 0.33174 41 3PZ 0.02336 0.00811 -0.04875 -0.17740 -0.13368 42 4XX -0.00319 -0.00515 -0.00984 -0.01846 0.02127 43 4YY 0.00355 -0.03696 0.00970 0.00207 -0.05700 44 4ZZ 0.00798 0.03255 0.01247 0.03001 0.02411 45 4XY 0.00313 -0.00364 -0.03584 -0.03517 0.00195 46 4XZ 0.00499 -0.00605 -0.04186 0.00379 -0.01271 47 4YZ -0.02660 -0.03346 -0.02197 -0.02802 -0.00717 48 5 C 1S 0.00142 0.00839 -0.00366 0.00178 0.00263 49 2S 0.07293 0.02347 0.07650 0.05484 -0.02910 50 2PX -0.04453 0.00699 0.17314 -0.03624 0.09788 51 2PY 0.17628 0.11022 0.21189 0.10562 -0.03146 52 2PZ -0.04500 -0.23973 0.00107 -0.24600 -0.12325 53 3S -0.15649 -0.07787 -0.12042 -0.08814 0.22437 54 3PX -0.01720 0.10843 -0.48228 0.08473 -0.24151 55 3PY -0.27034 -0.21975 -0.32870 -0.16332 0.00674 56 3PZ 0.10982 0.31025 -0.01143 0.34095 0.22297 57 4XX 0.00987 -0.00543 0.01271 0.00114 -0.02571 58 4YY -0.01211 0.00218 -0.00648 -0.00930 0.02858 59 4ZZ 0.01999 0.01630 0.00780 0.02377 0.00049 60 4XY 0.00942 -0.00919 0.02299 -0.00176 -0.01502 61 4XZ 0.01034 0.01527 0.04470 0.00421 0.02321 62 4YZ -0.00825 -0.01470 0.01581 -0.00806 -0.02187 63 6 H 1S 0.04363 -0.01907 0.26786 -0.00344 -0.03451 64 2S 0.05272 0.01547 0.16186 0.01757 0.02601 65 7 H 1S -0.07760 0.00057 -0.09975 -0.09221 0.11671 66 2S 0.06740 -0.01789 0.01768 -0.01927 -0.04876 67 8 H 1S -0.01258 -0.06796 -0.16875 -0.01930 -0.16684 68 2S -0.04779 0.07035 -0.14140 0.05093 -0.07565 69 9 H 1S -0.04638 0.05792 0.12793 0.00153 0.13069 70 2S -0.01209 0.07022 -0.04181 0.06323 -0.06826 71 10 H 1S 0.00095 -0.10001 -0.22979 -0.13542 0.01322 72 2S 0.03227 -0.18733 0.07226 0.09157 -0.03373 73 11 C 1S -0.00262 0.00386 -0.00608 0.00196 0.00282 74 2S 0.11332 0.02754 0.11242 0.04816 0.04926 75 2PX -0.20794 -0.00246 0.02582 -0.01219 -0.13764 76 2PY -0.05552 -0.18082 -0.31243 -0.25598 -0.13276 77 2PZ 0.13643 0.03312 0.13810 -0.13468 -0.22543 78 3S -0.34994 -0.12539 -0.42704 -0.03187 -0.04292 79 3PX 0.25607 0.00995 -0.08527 0.11086 0.23753 80 3PY 0.17599 0.20447 0.60829 0.38638 0.18190 81 3PZ -0.18387 0.05558 -0.25086 0.21047 0.44242 82 4XX -0.02646 0.00028 0.01319 0.04025 0.02012 83 4YY 0.00923 0.00057 -0.05379 -0.02555 0.02229 84 4ZZ 0.03286 0.00811 0.04708 -0.00014 -0.02524 85 4XY 0.00176 0.01144 -0.01076 0.00909 0.01011 86 4XZ 0.03096 -0.00565 -0.00433 -0.01816 -0.01971 87 4YZ 0.00257 0.00529 0.00433 0.01695 0.01222 88 12 H 1S -0.15256 -0.01831 0.08580 0.11806 0.03208 89 2S 0.11823 0.01058 0.06145 -0.07560 -0.03474 90 13 H 1S -0.00986 0.00165 -0.23248 -0.14822 0.06202 91 2S -0.05661 0.13318 -0.05705 0.03181 0.03885 92 14 H 1S 0.15150 -0.00916 0.16952 -0.06739 -0.19944 93 2S 0.02104 -0.05499 0.10299 -0.01989 -0.07126 94 15 C 1S 0.00206 -0.00557 -0.00104 0.00224 -0.00427 95 2S 0.06421 0.00863 -0.03782 -0.07473 0.09459 96 2PX 0.02046 0.11313 -0.16912 -0.01446 0.20008 97 2PY -0.09463 0.11939 -0.01918 0.20629 -0.10382 98 2PZ 0.01605 -0.10999 0.02361 0.10607 -0.18780 99 3S -0.15502 -0.03883 -0.04037 0.26800 -0.39726 100 3PX -0.00555 -0.27802 0.35779 0.02954 -0.22192 101 3PY 0.13793 -0.03959 0.11820 -0.19206 0.16787 102 3PZ -0.04440 0.36066 -0.03038 -0.34046 0.31409 103 4XX 0.00073 -0.01591 -0.00243 0.02005 -0.01308 104 4YY 0.01524 -0.00101 -0.01909 0.00194 -0.01512 105 4ZZ 0.00217 0.01219 0.00297 -0.02311 0.02961 106 4XY 0.01679 0.01216 -0.01233 -0.00285 -0.00591 107 4XZ -0.00153 0.03124 -0.02973 -0.01012 0.02053 108 4YZ 0.01988 -0.01543 -0.00668 0.01352 -0.01735 109 16 H 1S 0.09143 0.01096 -0.09806 0.01165 -0.07918 110 2S 0.00079 -0.11853 -0.06456 -0.09662 -0.00485 111 17 H 1S -0.03345 -0.18640 0.11057 0.10000 -0.03856 112 2S -0.00641 -0.11970 0.05042 0.02090 0.11196 113 18 H 1S -0.05698 0.15546 -0.01000 -0.12182 0.14590 114 2S 0.02384 0.06761 0.01212 -0.13838 0.03479 115 19 Br 1S -0.00222 0.00158 -0.00121 0.00124 0.00072 116 2S 0.01905 -0.00800 0.00899 -0.00576 -0.00445 117 3S -0.03036 0.00459 -0.01243 0.00182 0.00475 118 4S -0.03291 0.02656 -0.01808 0.02211 0.01081 119 5S 0.06155 -0.08952 0.17241 -0.10120 -0.13600 120 6S -0.08596 0.18167 -0.41545 0.26025 0.35282 121 7PX -0.05520 -0.00252 -0.02212 -0.00147 -0.04207 122 7PY -0.03968 -0.00025 0.04917 -0.04036 0.04323 123 7PZ -0.00170 -0.00604 -0.02548 0.07199 0.01746 124 8PX 0.17784 0.00785 0.07118 0.00438 0.13524 125 8PY 0.12778 0.00060 -0.15782 0.12960 -0.13915 126 8PZ 0.00550 0.01926 0.08198 -0.23153 -0.05622 127 9PX -0.60662 -0.01956 -0.23240 -0.00475 -0.44552 128 9PY -0.43126 0.00522 0.50997 -0.42147 0.46013 129 9PZ -0.01897 -0.05621 -0.27088 0.76025 0.18538 130 10PX 0.63381 0.11860 0.10051 0.14520 0.53723 131 10PY 0.41507 0.04155 -0.55548 0.50827 -0.35978 132 10PZ -0.00257 0.06380 0.22357 -0.66665 -0.11433 133 11XX 0.09581 -0.02432 0.00144 -0.03300 0.04769 134 11YY 0.04922 -0.04528 -0.02187 0.00011 -0.01326 135 11ZZ -0.09875 0.06575 0.03820 0.03246 -0.04023 136 11XY 0.03564 0.04494 0.00843 0.01707 -0.05170 137 11XZ -0.00671 0.02944 0.01335 -0.06231 -0.03734 138 11YZ -0.00637 -0.13541 0.02721 0.02033 0.05709 139 12XX -0.33202 0.13291 0.06535 0.17794 -0.25378 140 12YY -0.13956 0.20292 0.17178 0.00735 0.01279 141 12ZZ 0.54344 -0.31452 -0.08740 -0.16530 0.13821 142 12XY -0.15787 -0.18873 -0.06939 -0.04041 0.25939 143 12XZ 0.02628 -0.12989 -0.06954 0.30101 0.19321 144 12YZ 0.02416 0.63224 -0.13504 -0.08832 -0.25711 145 20 H 1S 0.07586 -0.11278 0.07934 0.04706 -0.12754 146 2S -0.03598 0.18620 0.10802 -0.03439 -0.02248 71 72 73 74 75 V V V V V Eigenvalues -- 0.53613 0.54220 0.55039 0.60357 0.61040 1 1 C 1S -0.02666 -0.00453 -0.00709 -0.02261 -0.00816 2 2S 0.18636 0.09044 0.06857 0.08466 0.09147 3 2PX -0.25338 -0.23106 0.07932 0.20302 0.06973 4 2PY -0.05816 -0.03834 -0.08512 0.05980 -0.00343 5 2PZ -0.16652 0.04352 -0.07250 -0.06002 -0.06775 6 3S -0.52448 -0.09306 -0.10552 -0.10315 -0.34001 7 3PX 0.81225 0.46749 -0.09856 -0.03336 -0.50623 8 3PY 0.33019 0.10355 0.37395 -0.20744 -0.12865 9 3PZ 0.37989 0.02592 -0.12013 -0.16944 0.30099 10 4XX 0.01169 0.02773 -0.00008 -0.03276 -0.01296 11 4YY -0.02483 -0.01130 -0.02191 0.00999 0.01578 12 4ZZ -0.00068 -0.00215 0.02940 -0.00209 0.00032 13 4XY 0.02453 0.00171 0.01939 0.01990 0.00092 14 4XZ 0.00521 -0.03155 -0.02753 0.02869 0.00879 15 4YZ -0.00484 0.01270 0.03052 -0.01988 -0.01799 16 2 C 1S 0.01526 -0.01408 0.01759 0.06041 -0.00238 17 2S -0.09979 0.03576 0.07962 -0.41701 -0.01393 18 2PX 0.26066 -0.18317 -0.08145 -0.11195 0.18748 19 2PY -0.03211 0.17510 0.00905 0.00033 -0.32447 20 2PZ -0.05839 0.01768 0.23638 -0.30067 -0.02656 21 3S 0.04255 -0.07577 -0.41469 1.17377 0.25281 22 3PX -0.21780 0.22992 0.00900 0.38721 -0.35017 23 3PY -0.27430 -0.55249 -0.02578 -0.07777 0.71708 24 3PZ -0.43716 -0.01767 -0.26595 0.53697 0.14002 25 4XX -0.00599 -0.03578 0.04285 0.01209 0.03026 26 4YY 0.00916 0.00518 -0.00722 0.04791 -0.03234 27 4ZZ -0.00075 0.01631 -0.00549 -0.03982 -0.00018 28 4XY -0.02416 -0.02429 0.00289 0.03063 0.00995 29 4XZ 0.00193 0.00082 -0.00861 0.03145 0.00146 30 4YZ -0.00825 -0.00687 0.02656 0.01455 0.02658 31 3 H 1S 0.07213 0.03036 -0.00897 0.11610 -0.01506 32 2S -0.15960 -0.04750 0.20393 0.28198 0.00547 33 4 C 1S -0.00985 0.01513 -0.01236 -0.02378 0.01957 34 2S 0.01455 0.02347 -0.02351 0.21093 -0.17842 35 2PX -0.04660 0.06524 -0.01094 -0.08115 0.03578 36 2PY 0.05674 0.09809 -0.00457 0.43884 -0.25259 37 2PZ -0.15887 0.30148 -0.09524 0.21101 0.01433 38 3S -0.23781 -0.39208 0.15685 -0.58199 0.77653 39 3PX 0.08496 0.13379 -0.01049 0.18994 -0.13104 40 3PY -0.31912 -0.24327 0.30738 -0.71668 0.38128 41 3PZ 0.40281 -0.48819 0.43932 -0.43979 -0.03407 42 4XX 0.02193 -0.02710 0.00441 0.01184 -0.03861 43 4YY 0.00675 -0.01545 -0.00635 -0.02071 0.02045 44 4ZZ -0.04536 0.04985 -0.01721 0.00450 0.02085 45 4XY 0.01218 0.00795 0.01895 -0.01586 -0.01952 46 4XZ -0.02807 0.01475 0.02275 -0.01051 0.03558 47 4YZ 0.02345 -0.00875 -0.00352 0.01879 -0.02288 48 5 C 1S 0.00277 0.00137 -0.00523 0.01171 -0.01803 49 2S -0.09296 0.01101 0.10000 -0.07954 0.14957 50 2PX 0.14475 0.07029 -0.15902 0.03403 -0.33689 51 2PY -0.08965 -0.04873 0.26285 -0.18652 0.05191 52 2PZ 0.32951 -0.31873 0.25198 0.16640 -0.22448 53 3S -0.11707 0.25409 -0.29618 0.09319 0.05228 54 3PX -0.24874 -0.23152 0.25593 -0.05645 0.56656 55 3PY 0.09396 0.11926 -0.56098 0.33439 0.00157 56 3PZ -0.36746 0.51293 -0.35937 -0.22558 0.55072 57 4XX 0.00972 -0.03364 0.03357 -0.00703 -0.01100 58 4YY -0.00724 0.03094 -0.02407 0.01604 -0.00278 59 4ZZ -0.02988 0.01948 0.00319 -0.00505 0.03110 60 4XY 0.01105 -0.01044 0.02785 -0.01159 -0.02263 61 4XZ 0.00714 0.01968 -0.01441 0.00101 -0.02205 62 4YZ 0.02688 -0.02363 -0.00709 -0.00693 -0.01842 63 6 H 1S 0.13206 -0.05115 0.04535 0.01324 -0.23121 64 2S 0.00972 0.01044 0.06417 0.05586 -0.23111 65 7 H 1S 0.01986 0.05127 -0.14710 0.03061 -0.01865 66 2S 0.02758 -0.03434 -0.07753 -0.01520 0.02052 67 8 H 1S 0.00840 -0.15797 0.12075 0.01994 -0.01178 68 2S -0.05124 -0.10005 0.05330 0.07413 -0.09207 69 9 H 1S 0.08419 -0.06034 -0.07785 -0.01057 -0.10067 70 2S 0.04108 -0.04461 0.12254 -0.17727 0.15189 71 10 H 1S -0.00939 0.00796 0.08854 -0.09655 0.02056 72 2S -0.17831 0.22690 0.07884 0.08753 -0.01048 73 11 C 1S 0.00887 0.00690 -0.00184 -0.03330 -0.00665 74 2S -0.13953 -0.05508 -0.01941 0.24557 0.05562 75 2PX 0.21683 0.26047 -0.13692 -0.57574 -0.12140 76 2PY 0.02171 -0.03966 -0.06275 -0.32885 0.08303 77 2PZ -0.20923 0.05104 -0.10851 -0.23414 -0.35753 78 3S 0.39196 0.03464 0.17567 -0.36153 -0.03152 79 3PX -0.30114 -0.47841 0.17626 0.92105 0.28545 80 3PY -0.06165 0.04614 -0.02355 0.49129 -0.06059 81 3PZ 0.46146 -0.10974 0.13319 0.43199 0.70219 82 4XX 0.02127 0.01159 -0.00852 0.00662 0.01280 83 4YY -0.00608 -0.02384 0.02147 -0.00620 0.03342 84 4ZZ -0.02967 0.00725 -0.01468 0.00127 -0.03755 85 4XY -0.00288 -0.00824 0.00303 -0.02134 -0.01132 86 4XZ -0.03320 -0.02723 0.00571 -0.01265 -0.00974 87 4YZ 0.02429 0.00314 0.00372 -0.00579 0.02414 88 12 H 1S 0.16472 0.14058 -0.09565 -0.01322 0.05828 89 2S -0.00448 -0.02576 -0.05956 -0.11134 0.04241 90 13 H 1S -0.02249 -0.02286 0.06497 -0.07568 0.01967 91 2S 0.00548 0.08932 -0.01599 -0.00073 -0.14116 92 14 H 1S -0.17237 0.01963 -0.04065 -0.15166 -0.18741 93 2S -0.11171 0.07376 0.00369 -0.22592 -0.14719 94 15 C 1S 0.01185 0.00174 0.00191 0.00012 0.00403 95 2S -0.12592 -0.02183 -0.02010 0.04944 -0.01872 96 2PX -0.16150 0.00204 -0.07852 0.09196 -0.19499 97 2PY 0.36003 0.10682 0.25951 0.01288 -0.05394 98 2PZ 0.03113 0.06936 -0.38657 0.01873 0.25623 99 3S 0.21557 0.13355 -0.19456 0.00583 0.03448 100 3PX 0.12482 -0.01899 0.09311 -0.20142 0.46257 101 3PY -0.35749 -0.09096 -0.21236 -0.16306 0.15291 102 3PZ -0.03345 -0.06790 0.71851 0.12612 -0.52106 103 4XX 0.00715 0.00441 -0.03463 0.00593 0.01789 104 4YY -0.00081 0.01571 -0.02087 0.01133 -0.00041 105 4ZZ -0.01043 -0.01372 0.04626 -0.00028 -0.01619 106 4XY -0.01179 0.01799 -0.00199 -0.01023 -0.01489 107 4XZ -0.00596 0.01655 0.02665 0.01312 -0.06006 108 4YZ -0.00270 -0.02149 -0.01857 0.01623 0.00681 109 16 H 1S -0.05582 0.04020 -0.05738 0.05395 -0.08735 110 2S -0.10217 -0.15464 -0.03194 0.11670 -0.00558 111 17 H 1S 0.07002 -0.05991 -0.11418 -0.03519 0.20196 112 2S -0.06878 0.00489 -0.04394 -0.12138 0.06932 113 18 H 1S 0.03655 0.02429 0.24123 0.01951 -0.12512 114 2S 0.02054 -0.00540 0.08450 0.11684 -0.06457 115 19 Br 1S 0.00491 0.00132 0.00015 -0.00239 0.00151 116 2S -0.03057 -0.00721 -0.00164 0.01451 -0.01033 117 3S 0.03291 0.00564 0.00313 -0.01487 0.01326 118 4S 0.07489 0.02135 0.00221 -0.03682 0.02142 119 5S -0.59611 -0.17845 -0.04677 0.16114 -0.07761 120 6S 1.30110 0.42677 0.12833 -0.26304 0.02366 121 7PX -0.05301 0.01357 0.00982 0.02490 -0.01326 122 7PY -0.01713 -0.04368 -0.01113 -0.00622 0.02465 123 7PZ -0.01742 -0.06890 -0.02197 -0.02613 -0.04011 124 8PX 0.17027 -0.04387 -0.03163 -0.08014 0.04279 125 8PY 0.05483 0.14048 0.03578 0.02009 -0.07936 126 8PZ 0.05599 0.22175 0.07068 0.08435 0.12944 127 9PX -0.56495 0.14747 0.10156 0.26482 -0.14390 128 9PY -0.17949 -0.46557 -0.11461 -0.06878 0.26266 129 9PZ -0.18608 -0.73635 -0.23319 -0.28931 -0.43970 130 10PX 0.90242 0.00980 -0.02611 -0.30285 0.05999 131 10PY 0.43232 0.56833 0.09808 0.03593 -0.31092 132 10PZ 0.27677 0.75966 0.23702 0.29436 0.38612 133 11XX -0.01211 -0.00638 -0.04148 0.02030 0.00508 134 11YY 0.01584 0.02670 -0.00817 0.00955 -0.03927 135 11ZZ -0.04497 -0.02626 0.04460 -0.01179 0.01674 136 11XY 0.00183 -0.01096 0.03754 -0.01134 0.05330 137 11XZ 0.00163 -0.00841 -0.07131 -0.02048 -0.02035 138 11YZ -0.04741 0.05374 0.07319 -0.03885 -0.00484 139 12XX -0.10578 0.00191 0.19240 -0.04829 -0.08248 140 12YY -0.27817 -0.16370 -0.00226 0.00944 0.13449 141 12ZZ -0.03474 0.06818 -0.23821 0.11923 -0.13225 142 12XY 0.06949 0.08690 -0.17412 0.04530 -0.26784 143 12XZ 0.02123 0.05591 0.34436 0.09728 0.08044 144 12YZ 0.24355 -0.23976 -0.34566 0.18632 0.01090 145 20 H 1S -0.15403 -0.14447 -0.04536 0.02453 0.03165 146 2S -0.22624 -0.11171 0.20570 -0.04176 -0.10028 76 77 78 79 80 V V V V V Eigenvalues -- 0.63111 0.64300 0.67916 0.68324 0.71352 1 1 C 1S 0.01497 0.04101 -0.00744 0.01980 -0.02934 2 2S -0.10484 -0.31865 0.03808 -0.09278 -0.11504 3 2PX -0.16655 -0.05313 -0.11703 -0.08580 -0.46040 4 2PY -0.28595 -0.24175 0.17575 0.49401 -0.01402 5 2PZ -0.10712 -0.08056 0.07325 0.00928 0.07886 6 3S 0.61920 1.07579 -0.04087 0.02453 1.69484 7 3PX 0.58537 0.47074 0.68380 0.75870 0.51597 8 3PY 0.71402 0.60677 -0.37805 -0.84737 -0.96447 9 3PZ 0.01396 0.04764 -0.32545 0.02416 -1.08871 10 4XX 0.00855 0.00788 0.00805 0.02041 0.01634 11 4YY 0.05025 0.03727 0.00139 -0.04379 -0.03624 12 4ZZ -0.04095 -0.03269 -0.01255 0.01371 0.03320 13 4XY -0.01184 -0.02349 -0.00222 0.01071 -0.03679 14 4XZ -0.00648 -0.00932 0.01374 -0.02603 -0.03482 15 4YZ 0.00964 -0.00265 0.01270 0.01377 -0.00584 16 2 C 1S 0.00668 0.00912 0.00804 -0.01315 0.00525 17 2S -0.00675 0.12194 -0.02587 0.13672 0.06497 18 2PX -0.03978 -0.09237 -0.09858 -0.22171 -0.56103 19 2PY 0.19754 0.01234 -0.32459 -0.08258 -0.11522 20 2PZ 0.00468 0.28361 -0.05411 0.19233 0.18250 21 3S -0.08597 -0.85625 -0.27566 -0.78557 -0.67165 22 3PX 0.39123 0.02679 0.49501 0.54815 2.00977 23 3PY -0.68362 0.01655 0.54713 0.35452 0.38717 24 3PZ -0.17932 -0.83403 -0.27720 -0.67304 -0.85669 25 4XX -0.02803 0.00035 -0.00479 0.02188 0.00228 26 4YY 0.02828 -0.01751 -0.01534 -0.03185 0.01006 27 4ZZ 0.00588 0.01581 0.00907 0.00218 -0.01620 28 4XY 0.01024 0.01520 0.03020 0.03736 0.01548 29 4XZ -0.00230 0.01599 0.02132 0.01275 0.01976 30 4YZ -0.00685 0.00784 -0.01033 0.00679 -0.02801 31 3 H 1S 0.02089 0.10426 0.13418 -0.12357 -0.02414 32 2S 0.03795 -0.20617 -0.06908 -0.25449 -0.09703 33 4 C 1S -0.01661 -0.00353 0.04319 0.00212 -0.00673 34 2S 0.14325 -0.03674 -0.33712 -0.02258 0.08113 35 2PX 0.16277 -0.10730 0.00644 0.31483 -0.02346 36 2PY 0.23220 -0.05333 0.15391 -0.44691 -0.09445 37 2PZ -0.00886 -0.18887 -0.66755 0.21578 -0.02434 38 3S -0.50836 0.18221 0.93836 -0.25930 -0.24807 39 3PX -0.54780 0.26717 -0.00871 -0.60335 -0.26022 40 3PY -0.53273 0.65178 -0.12296 1.00800 0.16757 41 3PZ 0.14604 0.83135 1.72194 -0.26789 0.19483 42 4XX 0.02492 0.00709 0.01203 0.03668 0.00490 43 4YY -0.02072 -0.00611 -0.01614 -0.01398 0.01153 44 4ZZ -0.00582 -0.00571 0.01483 -0.03240 -0.00777 45 4XY -0.01058 0.01731 -0.01580 -0.01100 0.00379 46 4XZ 0.00994 0.00456 -0.00850 -0.02784 -0.00877 47 4YZ 0.00302 -0.02023 -0.02418 0.01515 0.01729 48 5 C 1S 0.00254 -0.01162 -0.03283 0.01928 0.01247 49 2S -0.02606 0.08449 0.17537 -0.14581 -0.12489 50 2PX -0.56822 0.17219 -0.19292 -0.17488 0.01911 51 2PY -0.13971 0.39348 0.17304 -0.05557 -0.11636 52 2PZ 0.18949 0.08731 -0.44101 0.31467 0.03615 53 3S -0.06814 -0.30604 -0.79834 0.42448 0.04896 54 3PX 1.21816 -0.38694 0.48395 0.36517 0.08245 55 3PY 0.21801 -1.04637 -0.53022 0.03189 0.18469 56 3PZ -0.31334 -0.16017 1.04172 -0.83635 -0.17941 57 4XX 0.03330 0.03656 0.02973 0.01733 0.00785 58 4YY -0.04127 -0.02841 0.01365 -0.03029 -0.01527 59 4ZZ 0.00336 -0.01396 -0.07472 0.01482 -0.00902 60 4XY -0.03100 0.06403 -0.01549 -0.01773 0.00050 61 4XZ -0.05228 0.02504 -0.02767 0.00584 -0.00499 62 4YZ -0.01470 -0.00084 0.04999 -0.02928 0.00579 63 6 H 1S -0.15524 0.19798 -0.14665 0.05168 0.04706 64 2S -0.14111 0.18473 -0.16811 0.09822 -0.02965 65 7 H 1S -0.08816 -0.22098 0.01528 0.02891 0.02311 66 2S -0.05154 -0.20209 -0.27764 -0.02277 0.07897 67 8 H 1S 0.26528 -0.04779 -0.07522 0.11092 0.10815 68 2S 0.25804 -0.06698 -0.13881 0.20549 0.05357 69 9 H 1S -0.06807 0.05364 0.25282 0.05694 -0.05326 70 2S 0.21668 0.16268 0.31106 0.01999 0.12389 71 10 H 1S 0.03993 0.06142 0.21321 0.03588 0.04397 72 2S -0.25668 0.42630 0.41734 0.08716 0.12190 73 11 C 1S 0.00028 0.00760 -0.01370 -0.01267 -0.01443 74 2S -0.05975 0.00903 0.03898 0.00475 0.05104 75 2PX 0.19313 0.02605 -0.09139 -0.06731 0.00741 76 2PY -0.21903 -0.03092 -0.22063 -0.13275 -0.17196 77 2PZ 0.15800 -0.29186 0.08304 -0.01865 -0.20500 78 3S 0.16166 0.10488 -0.14523 0.11337 -0.55227 79 3PX -0.35002 -0.19820 0.31525 0.19078 0.20265 80 3PY 0.49771 -0.04768 0.50280 0.38227 0.69717 81 3PZ -0.27867 0.59863 -0.10602 0.15100 0.90326 82 4XX 0.02321 0.01992 -0.02430 -0.01463 -0.01345 83 4YY -0.06702 0.02245 -0.00708 -0.01477 -0.00349 84 4ZZ 0.03331 -0.02334 0.02066 0.01982 0.00081 85 4XY 0.01721 -0.00220 0.00207 0.01878 -0.03919 86 4XZ -0.02429 -0.02755 -0.00845 0.01075 -0.02860 87 4YZ 0.00057 0.02499 -0.01731 0.00717 0.03422 88 12 H 1S 0.10259 0.09958 -0.08400 -0.13020 0.01980 89 2S -0.04810 0.05201 -0.07801 0.00958 0.13502 90 13 H 1S -0.22392 0.05231 -0.11033 -0.12633 -0.08640 91 2S 0.00446 0.04489 -0.19949 -0.16927 -0.22981 92 14 H 1S 0.07022 -0.11783 -0.00959 0.03464 -0.15982 93 2S 0.02051 -0.04696 -0.00984 -0.18827 -0.31955 94 15 C 1S -0.02351 -0.02654 0.01028 0.02832 -0.00092 95 2S 0.10531 0.20962 -0.05677 -0.10781 0.05263 96 2PX 0.19276 0.29885 0.07936 0.08447 -0.15861 97 2PY -0.32031 -0.36335 0.19338 0.30860 0.01714 98 2PZ 0.05676 0.27941 -0.11497 0.21174 -0.09899 99 3S -0.13994 -0.33397 0.25851 0.30966 0.14625 100 3PX -0.46685 -0.69045 -0.37354 -0.25095 0.61004 101 3PY 0.71143 0.76220 -0.44677 -0.94283 -0.08911 102 3PZ -0.11569 -0.58940 0.32158 -0.51818 0.57535 103 4XX 0.01206 0.04580 0.00394 0.03967 -0.03767 104 4YY -0.01261 -0.01288 0.01758 0.02099 0.01526 105 4ZZ -0.00864 -0.02619 -0.01116 -0.04460 0.03286 106 4XY 0.00303 0.02256 -0.01846 0.00041 -0.01502 107 4XZ 0.01365 0.00170 0.02088 0.00908 -0.03324 108 4YZ -0.01157 0.01086 0.01021 0.00529 0.00364 109 16 H 1S -0.10458 -0.00112 0.04136 0.23396 -0.16428 110 2S -0.14109 -0.02412 0.18675 0.36891 -0.25006 111 17 H 1S -0.09746 -0.03911 -0.03911 0.13587 0.09683 112 2S -0.15154 -0.16676 -0.20378 0.10525 0.12235 113 18 H 1S -0.06172 -0.21945 0.00694 -0.01573 0.08522 114 2S -0.18040 -0.27568 0.14559 -0.01900 0.34796 115 19 Br 1S 0.00343 -0.00241 -0.00009 -0.00214 -0.00251 116 2S -0.02264 0.01567 0.00195 0.01517 0.01525 117 3S 0.02701 -0.01820 -0.00529 -0.02043 -0.01495 118 4S 0.05169 -0.03678 0.00110 -0.03042 -0.04212 119 5S -0.42360 0.07329 0.01064 0.18687 0.34640 120 6S 0.93391 0.07801 0.02933 -0.28893 -0.77592 121 7PX -0.01649 0.02350 0.00441 0.00083 0.02054 122 7PY 0.00979 -0.01160 -0.00403 0.00854 -0.00681 123 7PZ -0.00416 -0.01241 -0.00634 -0.01162 0.01636 124 8PX 0.05298 -0.07591 -0.01436 -0.00251 -0.06658 125 8PY -0.03163 0.03749 0.01299 -0.02760 0.02202 126 8PZ 0.01336 0.04012 0.02046 0.03761 -0.05315 127 9PX -0.17619 0.25924 0.05263 0.00134 0.25682 128 9PY 0.10401 -0.13099 -0.04813 0.09139 -0.07089 129 9PZ -0.04503 -0.14173 -0.07219 -0.13305 0.19752 130 10PX 0.41305 -0.12313 -0.01223 0.00121 -0.65226 131 10PY 0.06694 0.22671 0.15671 -0.01068 -0.05676 132 10PZ 0.12377 0.20700 0.13152 0.15067 -0.25768 133 11XX 0.00300 0.00291 0.01082 -0.01712 0.07771 134 11YY -0.02635 0.01843 0.02323 0.04212 -0.01654 135 11ZZ -0.01209 0.00236 -0.02609 0.00251 -0.04194 136 11XY -0.00378 -0.03616 -0.03960 -0.06990 0.07861 137 11XZ -0.00521 -0.01286 -0.00303 -0.02011 0.06962 138 11YZ 0.00377 -0.02434 -0.00517 -0.01382 0.00895 139 12XX -0.15314 0.05311 -0.02660 0.16875 -0.35043 140 12YY -0.04184 -0.04409 -0.06666 -0.08239 0.20920 141 12ZZ -0.13027 0.02626 0.15918 0.09296 0.35018 142 12XY 0.06051 0.19257 0.21789 0.36297 -0.44163 143 12XZ 0.04590 0.07522 0.02610 0.09093 -0.35751 144 12YZ -0.00231 0.12439 0.04147 0.07567 -0.03627 145 20 H 1S -0.08840 0.10243 -0.09436 0.06604 0.15909 146 2S 0.15441 0.11597 0.12184 -0.12772 0.00089 81 82 83 84 85 V V V V V Eigenvalues -- 0.73954 0.78917 0.81835 0.82318 0.82953 1 1 C 1S 0.00463 -0.00294 0.02688 -0.00024 0.00676 2 2S -0.04428 0.06858 -0.16536 0.02734 -0.13489 3 2PX 0.14026 0.41976 0.12414 -0.16399 -0.30507 4 2PY -0.25780 0.25424 -0.14054 -0.10413 0.09597 5 2PZ -0.05437 -0.42075 0.30847 -0.47045 -0.49521 6 3S -0.50137 0.09340 0.16916 -0.21977 -0.01875 7 3PX -0.44865 -1.27643 0.27767 -0.06230 1.02675 8 3PY 0.48147 -0.80161 0.63366 0.80762 -0.70472 9 3PZ 0.42340 1.30859 -0.16818 1.64016 1.37203 10 4XX -0.01413 0.02409 0.01264 -0.00131 -0.02478 11 4YY 0.03543 -0.00708 0.00999 -0.02278 0.01043 12 4ZZ -0.04178 -0.01533 -0.02425 0.01826 -0.01442 13 4XY -0.01088 -0.04803 0.00409 0.01849 0.01369 14 4XZ 0.03523 -0.02026 -0.05396 0.00648 0.02377 15 4YZ 0.02370 0.04575 0.05548 0.05247 0.01913 16 2 C 1S -0.00748 0.01527 -0.00740 -0.00516 0.00953 17 2S -0.06549 -0.25615 -0.26276 -0.21214 -0.12631 18 2PX 0.12358 0.08796 -0.40444 -0.14400 0.07435 19 2PY -0.43102 0.16521 -0.01707 0.18307 -0.28451 20 2PZ -0.28496 0.22095 0.14388 -0.14623 0.20765 21 3S 0.03797 1.52803 1.06588 1.29211 -0.05460 22 3PX -0.54216 -0.12659 0.86474 -0.62133 -0.63056 23 3PY 1.20786 -0.35466 -0.10541 -1.11722 1.47849 24 3PZ 0.87735 -0.57670 -0.76752 0.57574 -0.64495 25 4XX 0.00895 0.01284 0.01527 0.01639 -0.06607 26 4YY -0.05848 -0.03081 0.02645 -0.02317 0.03475 27 4ZZ 0.02703 0.02454 -0.07102 -0.00099 0.00867 28 4XY 0.04223 -0.00656 0.00556 0.00752 0.02983 29 4XZ -0.00622 -0.06556 -0.03835 -0.00070 -0.01390 30 4YZ -0.01857 -0.01426 0.02419 0.03103 -0.01562 31 3 H 1S 0.02378 0.18910 -0.33958 -0.01509 0.07767 32 2S -0.02010 -0.40399 -0.10175 0.26802 -0.61676 33 4 C 1S 0.01623 0.00173 -0.02033 -0.00320 -0.00238 34 2S -0.08369 0.03812 -0.06002 0.04476 -0.16657 35 2PX 0.12237 0.20569 0.11266 -0.48651 -0.00688 36 2PY -0.43364 0.12481 0.12839 -0.13368 0.05034 37 2PZ 0.21001 -0.14991 -0.18372 -0.09450 0.10474 38 3S 0.13177 -0.48808 0.16599 -0.71800 1.20715 39 3PX -0.25098 -0.31350 -0.17198 1.34930 -0.15807 40 3PY 1.51382 -0.49281 -0.97376 -0.13548 0.26772 41 3PZ -0.46297 0.59992 0.47900 0.12678 -0.31763 42 4XX 0.01894 0.02806 -0.02328 0.01968 -0.03006 43 4YY 0.00693 -0.04501 0.02887 -0.05178 0.03957 44 4ZZ -0.02830 0.00512 -0.03684 0.00959 -0.00715 45 4XY 0.00001 0.02154 0.02824 0.00239 -0.03740 46 4XZ -0.01328 -0.02241 0.04467 0.02240 -0.01480 47 4YZ 0.02849 0.00555 -0.02922 -0.00037 -0.00709 48 5 C 1S 0.02543 0.00821 -0.00936 -0.00519 -0.01394 49 2S -0.10483 -0.12253 0.03331 -0.03088 -0.03720 50 2PX 0.11771 -0.04784 0.08619 0.16959 0.07825 51 2PY 0.01056 -0.10849 -0.25265 0.14470 -0.15003 52 2PZ 0.12656 -0.09662 -0.05179 0.06470 -0.14491 53 3S 0.34973 -0.14036 -0.43660 -0.04483 0.29295 54 3PX -0.29710 0.22013 -0.17042 -0.56936 -0.05729 55 3PY -0.02461 0.17681 0.55340 -0.37071 0.29871 56 3PZ -0.79536 0.21438 0.65108 0.04038 0.30897 57 4XX 0.00015 0.01297 -0.03880 -0.03911 0.02337 58 4YY 0.02429 -0.00169 -0.00086 0.04629 -0.07318 59 4ZZ -0.01328 -0.03680 0.02754 -0.01604 0.02813 60 4XY -0.00194 -0.01286 0.01772 -0.00699 0.02348 61 4XZ 0.00416 0.00331 0.00016 -0.03839 0.00754 62 4YZ -0.01752 0.01905 0.04031 -0.01372 -0.00975 63 6 H 1S 0.10381 0.08871 -0.04705 -0.23625 0.03994 64 2S 0.33411 -0.17807 -0.21827 0.51121 -0.32197 65 7 H 1S 0.21894 0.06836 -0.07412 0.09255 -0.30695 66 2S -0.08162 -0.00336 0.43647 -0.30239 0.48061 67 8 H 1S 0.09934 0.03092 -0.13590 -0.01779 0.06232 68 2S 0.15927 0.04409 -0.24140 -0.21501 -0.28394 69 9 H 1S 0.21512 0.10474 -0.38451 0.03429 -0.04283 70 2S 0.03236 0.25336 0.37889 -0.45764 -0.16614 71 10 H 1S 0.16969 0.08742 -0.02468 -0.03242 -0.18262 72 2S 0.21073 -0.04170 -0.41802 0.52439 -0.07928 73 11 C 1S -0.01909 0.00443 -0.03751 -0.03825 -0.00252 74 2S -0.00171 0.07599 -0.06458 -0.00294 -0.15154 75 2PX -0.07249 0.09766 -0.06689 -0.06687 -0.37304 76 2PY -0.13513 -0.06744 0.12903 -0.10719 0.51622 77 2PZ 0.16184 -0.37354 -0.18333 0.34219 0.05235 78 3S 0.05512 -0.17178 0.17322 0.75370 0.28070 79 3PX 0.48665 -0.59845 0.59108 0.18008 1.06513 80 3PY 0.37364 0.24243 -0.08751 0.58887 -1.37681 81 3PZ -0.44650 0.95381 0.62777 -1.00099 -0.06163 82 4XX 0.00464 -0.02239 -0.02926 -0.00065 0.04987 83 4YY -0.02574 -0.01190 -0.01956 0.00763 -0.09368 84 4ZZ 0.00279 0.04171 -0.00368 -0.02101 0.01566 85 4XY 0.00153 -0.00537 -0.02064 0.04912 -0.03871 86 4XZ -0.00931 0.02162 0.06076 -0.01690 0.00648 87 4YZ -0.00508 0.03561 0.00204 -0.01641 -0.02528 88 12 H 1S -0.04562 0.07587 -0.43537 -0.27000 0.11931 89 2S -0.33077 0.72367 0.07148 -0.34291 -0.95565 90 13 H 1S -0.21947 -0.00089 -0.19105 -0.23004 -0.26611 91 2S -0.18846 -0.06004 0.13188 -0.54292 1.06741 92 14 H 1S -0.08625 0.19436 -0.06799 -0.28511 0.10830 93 2S 0.13990 -0.48236 -0.63227 0.55996 -0.41341 94 15 C 1S -0.02715 -0.00172 -0.02180 0.02298 -0.00649 95 2S -0.09808 -0.02007 -0.10285 -0.06149 -0.12654 96 2PX -0.17616 -0.23543 -0.16251 -0.19364 0.29178 97 2PY -0.18520 -0.03492 -0.10122 -0.06318 0.05688 98 2PZ -0.15159 0.30748 0.10971 0.40789 -0.00664 99 3S 0.36377 0.28633 0.16935 -0.48457 0.86566 100 3PX 0.26973 0.98681 0.24082 0.33629 -0.73815 101 3PY 0.76967 0.12985 0.49787 0.11780 -0.48218 102 3PZ 0.31058 -0.89734 -0.33891 -1.43035 -0.07154 103 4XX -0.01310 -0.04527 0.00219 0.02798 -0.02273 104 4YY -0.01801 0.04232 -0.02817 -0.02748 -0.01869 105 4ZZ -0.00092 0.00545 -0.01424 -0.00648 0.02917 106 4XY -0.01308 0.02504 0.00862 0.03563 -0.06352 107 4XZ -0.02908 0.00442 0.00395 0.01090 0.00096 108 4YZ -0.01211 -0.07868 -0.04383 -0.06655 -0.03212 109 16 H 1S -0.31134 -0.04672 -0.15824 0.18141 -0.28003 110 2S -0.33193 -0.30087 -0.20283 0.12207 0.64982 111 17 H 1S -0.12946 -0.18074 -0.12241 0.09274 -0.01019 112 2S -0.27224 0.86140 0.17455 0.68930 -0.46645 113 18 H 1S -0.14245 0.17402 -0.09600 0.21625 0.18903 114 2S -0.04480 -0.53757 -0.37338 -0.79000 -0.35276 115 19 Br 1S 0.00043 -0.00214 0.00470 -0.00016 0.00281 116 2S -0.00417 0.01432 -0.03249 0.00063 -0.01520 117 3S 0.00792 -0.01731 0.04254 -0.00006 0.01094 118 4S 0.00387 -0.03335 0.06713 -0.00198 0.04905 119 5S -0.22938 0.45726 -0.79070 -0.17598 -0.22447 120 6S 0.52994 -1.16987 1.61361 0.60251 0.49723 121 7PX 0.01516 0.00504 -0.02151 0.00266 0.00000 122 7PY -0.03652 -0.01653 -0.01135 0.01354 0.00472 123 7PZ -0.00195 0.01230 0.00317 0.00159 -0.00084 124 8PX -0.04899 -0.01620 0.07055 -0.00876 -0.00035 125 8PY 0.11863 0.05397 0.03728 -0.04434 -0.01555 126 8PZ 0.00629 -0.04010 -0.01027 -0.00537 0.00251 127 9PX 0.16047 0.06364 -0.30378 0.02561 0.01211 128 9PY -0.44091 -0.20476 -0.16206 0.17346 0.05706 129 9PZ -0.01943 0.16799 0.03271 0.03354 0.00603 130 10PX -0.03722 -0.45318 0.69327 0.32389 0.17795 131 10PY 0.58102 0.01274 0.36520 -0.06405 0.18186 132 10PZ -0.00197 -0.50682 0.03787 -0.10289 -0.07199 133 11XX 0.01403 0.02791 -0.06507 -0.03071 0.00975 134 11YY -0.04666 -0.02848 -0.01773 0.01552 -0.01438 135 11ZZ 0.02149 0.02364 0.02718 0.01445 -0.00716 136 11XY -0.03842 -0.02246 -0.05431 0.01765 -0.02112 137 11XZ 0.00101 0.04307 -0.00721 0.01057 0.02133 138 11YZ 0.00725 0.05114 -0.01686 0.03257 0.01812 139 12XX -0.14556 -0.01081 0.02260 0.17095 -0.06361 140 12YY 0.11835 0.31425 -0.26832 -0.13915 0.07688 141 12ZZ -0.23375 0.05056 -0.50430 -0.16951 -0.02605 142 12XY 0.20644 0.05396 0.30575 -0.03155 0.17327 143 12XZ -0.00821 -0.29409 0.05577 -0.06469 -0.12884 144 12YZ -0.04396 -0.31084 0.09908 -0.18245 -0.09658 145 20 H 1S -0.18042 -0.08706 -0.29608 0.04506 0.08756 146 2S 0.05100 -0.50978 0.37870 -0.72093 -1.00066 86 87 88 89 90 V V V V V Eigenvalues -- 0.86334 0.87251 0.88557 0.89020 0.89323 1 1 C 1S 0.00862 0.00884 -0.00218 -0.01038 0.00469 2 2S -0.18521 -0.16914 -0.10620 0.19839 -0.20716 3 2PX -0.10021 -0.11453 0.02370 -0.02502 -0.00945 4 2PY 0.18447 0.25224 0.03843 -0.17547 -0.22852 5 2PZ -0.23624 0.04785 0.00235 0.17850 -0.39931 6 3S 0.12824 0.11942 0.05381 -0.19571 0.53946 7 3PX -0.05035 0.60895 0.10873 0.09988 -0.34943 8 3PY -0.55155 -0.85534 -0.32130 0.32838 0.94998 9 3PZ 0.30643 -0.20738 0.03941 -0.47017 1.14520 10 4XX 0.02345 -0.01210 0.01106 0.05385 -0.01407 11 4YY -0.02786 0.00231 -0.01654 -0.00267 -0.03763 12 4ZZ -0.02421 -0.01300 -0.02026 -0.02319 0.03329 13 4XY -0.04880 0.00429 -0.02078 -0.00958 0.01812 14 4XZ 0.03276 0.01175 0.02308 -0.00176 0.01349 15 4YZ -0.02540 -0.03591 -0.02031 0.03180 -0.01792 16 2 C 1S -0.01066 -0.00012 0.01845 0.00207 -0.00592 17 2S 0.19413 0.13424 -0.27684 -0.00316 0.00741 18 2PX -0.20353 0.19885 0.05013 -0.13661 -0.09110 19 2PY 0.13481 0.30978 -0.21070 -0.17691 -0.10227 20 2PZ -0.59761 -0.02757 0.20135 -0.00764 -0.10400 21 3S -0.78879 -1.11376 0.24602 -0.13541 0.68326 22 3PX 0.63192 -0.73293 -0.04979 0.45913 -0.30680 23 3PY 0.35169 -0.78756 0.86385 0.35619 -0.02714 24 3PZ 1.33401 -0.43457 -0.45894 0.07946 0.35127 25 4XX -0.02188 0.00612 -0.03316 -0.03661 0.02505 26 4YY 0.02223 0.02482 -0.02686 0.00676 -0.00272 27 4ZZ 0.01635 -0.03711 0.03373 0.02730 -0.00747 28 4XY 0.01271 0.05401 -0.02344 -0.00809 -0.02055 29 4XZ -0.02125 0.00164 0.03881 -0.01520 -0.01657 30 4YZ 0.03297 -0.00900 -0.01740 -0.00321 -0.01896 31 3 H 1S -0.22894 -0.23863 0.24641 0.06369 0.01684 32 2S 1.08217 0.16977 -0.80939 -0.03487 0.15786 33 4 C 1S -0.00644 -0.00177 -0.01075 0.00618 0.00234 34 2S -0.10496 -0.21879 0.00988 -0.04659 0.22013 35 2PX 0.26697 -0.54046 -0.00838 -0.33488 -0.08162 36 2PY -0.02326 -0.11696 -0.04895 -0.08774 -0.06645 37 2PZ -0.12913 -0.03565 0.05134 0.11809 -0.01908 38 3S 0.29264 0.22597 0.44426 0.20595 -0.48215 39 3PX -0.91106 1.55151 -0.06172 0.25880 0.20944 40 3PY 0.35309 0.23374 0.43091 0.20282 -0.05587 41 3PZ -0.25042 0.15273 -0.08576 -0.23532 0.01495 42 4XX -0.02843 0.03925 -0.00186 -0.02816 -0.00035 43 4YY -0.00047 -0.05221 0.01803 0.01610 0.03494 44 4ZZ 0.01743 -0.01915 -0.01792 0.01275 -0.00178 45 4XY -0.01370 -0.06593 -0.02988 0.01485 0.01478 46 4XZ 0.00364 -0.07480 0.00410 -0.08988 0.01414 47 4YZ -0.01741 -0.02722 -0.02923 -0.01815 0.00703 48 5 C 1S -0.03058 -0.01284 -0.00437 0.00199 0.02930 49 2S -0.19104 -0.12870 0.23352 -0.00288 -0.14311 50 2PX -0.01201 -0.10720 0.21390 -0.57478 -0.04361 51 2PY 0.26152 -0.21304 -0.40214 -0.04977 -0.27203 52 2PZ 0.14227 -0.06319 -0.18844 0.06987 -0.26182 53 3S 0.91933 0.12932 -0.37934 0.11391 0.05539 54 3PX 0.37188 -0.04459 -0.31143 0.98155 -0.09765 55 3PY -0.82138 0.09782 0.67685 0.12210 0.67335 56 3PZ -0.34445 0.28886 0.25370 -0.20046 0.32675 57 4XX 0.00884 0.02937 0.08100 -0.00779 -0.00862 58 4YY -0.03471 -0.05731 -0.11636 0.02857 0.00832 59 4ZZ -0.02117 -0.01024 0.07027 -0.01921 -0.00429 60 4XY -0.00602 0.02534 0.03850 0.02411 0.03785 61 4XZ 0.01024 0.02263 -0.02872 0.13387 0.01406 62 4YZ -0.05379 0.00935 -0.02241 0.03626 0.02978 63 6 H 1S -0.21755 0.10131 0.06469 0.41231 0.35338 64 2S 0.07673 -0.31585 -0.15858 -0.94361 -0.47176 65 7 H 1S -0.30118 -0.30014 -0.51816 0.09223 0.15261 66 2S -0.55153 0.29510 1.16831 -0.19961 0.38724 67 8 H 1S -0.13324 -0.05390 0.32120 -0.42268 0.14058 68 2S 0.12255 -0.15416 -0.57116 1.09092 -0.09150 69 9 H 1S -0.18541 0.28963 -0.03158 0.27026 0.01189 70 2S 0.41658 -1.19311 0.04318 -0.57756 0.08779 71 10 H 1S -0.15384 -0.32293 -0.07089 -0.17622 0.06820 72 2S -0.30652 1.18746 0.11553 0.39362 0.09140 73 11 C 1S 0.00902 0.00354 0.00052 0.01105 -0.00583 74 2S -0.11023 -0.24835 -0.21092 -0.38157 -0.10271 75 2PX -0.06640 0.17111 0.05128 -0.22910 0.09901 76 2PY 0.18857 -0.12719 -0.37441 0.13189 -0.06007 77 2PZ -0.09685 -0.16360 0.23874 -0.02998 -0.37877 78 3S -0.32464 1.17238 0.26775 0.41647 0.18518 79 3PX 0.43047 -0.63980 0.09741 0.51198 -0.15889 80 3PY -0.31212 0.24810 0.49914 -0.19093 0.10579 81 3PZ 0.09115 0.10187 -0.27252 0.06036 0.49246 82 4XX 0.01978 -0.03146 -0.02334 -0.02110 -0.06076 83 4YY -0.02760 0.00979 0.08132 -0.04443 -0.02845 84 4ZZ -0.01428 0.01428 -0.10014 0.00076 0.06132 85 4XY -0.03019 0.05741 -0.03964 -0.04585 0.02333 86 4XZ -0.02162 0.08082 -0.03055 -0.03051 0.03740 87 4YZ -0.02193 -0.00245 -0.02425 -0.00281 -0.03942 88 12 H 1S 0.13378 -0.33262 0.01735 0.23401 -0.26798 89 2S -0.33639 0.59836 -0.16160 -0.57921 0.52231 90 13 H 1S 0.02545 0.00682 0.40829 -0.00593 -0.09264 91 2S 0.33638 -0.42942 -0.82156 0.12155 0.09998 92 14 H 1S -0.02042 0.20979 -0.29630 0.13023 0.31430 93 2S -0.10838 -0.35417 0.51862 -0.25739 -0.66193 94 15 C 1S -0.00793 -0.01154 -0.00064 0.00388 0.00225 95 2S 0.09252 -0.07221 -0.23593 -0.00209 -0.07439 96 2PX -0.40331 -0.12728 -0.28352 -0.22426 0.11634 97 2PY -0.09285 -0.11649 -0.13693 -0.06499 -0.01470 98 2PZ -0.26448 -0.13199 0.00161 0.20505 -0.40276 99 3S 0.12523 0.81488 0.61801 -0.15833 -0.40694 100 3PX 0.82084 0.42662 0.32274 0.20793 -0.49565 101 3PY 0.08662 -0.02673 0.10479 0.12264 0.31923 102 3PZ 0.43752 0.44153 0.10647 -0.27740 0.30375 103 4XX -0.00374 -0.02266 -0.01923 -0.02070 0.10495 104 4YY 0.07084 0.01873 0.01247 0.01186 -0.04035 105 4ZZ -0.05188 -0.00021 -0.02989 0.00904 -0.09106 106 4XY 0.06819 -0.04248 0.04547 0.04360 0.06157 107 4XZ 0.02875 -0.03057 0.07035 0.08987 -0.01535 108 4YZ 0.03711 0.01013 0.04203 -0.00102 0.03804 109 16 H 1S 0.29480 -0.18150 0.34311 0.26589 0.35160 110 2S -0.87708 -0.21482 -0.63790 -0.35230 -0.40076 111 17 H 1S -0.22529 0.05791 -0.30866 -0.33863 0.19002 112 2S 0.46968 -0.16130 0.32445 0.64568 -0.59170 113 18 H 1S -0.24867 -0.02493 -0.01443 0.14456 -0.41384 114 2S 0.60035 0.21993 0.02734 -0.32516 0.61580 115 19 Br 1S -0.00117 -0.00082 0.00133 -0.00170 -0.00079 116 2S 0.00732 0.00402 -0.00804 0.01012 0.00408 117 3S -0.00706 -0.00184 0.00840 -0.01017 -0.00236 118 4S -0.02210 -0.01487 0.02010 -0.02635 -0.01450 119 5S -0.00372 0.05277 -0.13454 0.06353 -0.08981 120 6S 0.01800 -0.08433 0.19627 0.01255 0.35410 121 7PX -0.00051 0.00708 -0.00978 -0.00146 -0.00126 122 7PY -0.00133 -0.01377 0.00697 0.00311 0.01525 123 7PZ 0.00191 -0.01724 0.00014 0.01119 -0.00392 124 8PX 0.00187 -0.02318 0.03199 0.00470 0.00429 125 8PY 0.00483 0.04523 -0.02249 -0.01028 -0.04989 126 8PZ -0.00630 0.05635 -0.00043 -0.03651 0.01262 127 9PX -0.01418 0.10186 -0.12581 -0.01972 -0.03261 128 9PY -0.04515 -0.19456 0.07165 0.04373 0.20093 129 9PZ 0.03115 -0.22508 0.00065 0.13729 -0.03511 130 10PX -0.05462 -0.28536 0.13391 0.11906 0.28244 131 10PY 0.12159 0.37285 -0.04557 -0.02673 -0.25439 132 10PZ -0.12204 0.34365 -0.01204 -0.11665 -0.02809 133 11XX 0.01536 0.04990 -0.00985 -0.02050 -0.04863 134 11YY -0.01056 -0.05426 0.00213 0.02605 0.04279 135 11ZZ 0.00536 0.00561 -0.00200 0.00623 0.00821 136 11XY -0.02755 -0.02057 -0.00864 0.00654 0.02016 137 11XZ 0.01914 -0.03494 -0.00220 0.01080 0.00761 138 11YZ 0.00903 -0.01866 0.00822 0.00363 0.02284 139 12XX -0.11460 -0.31155 -0.01421 0.14551 0.26097 140 12YY 0.06469 0.31356 -0.04832 -0.11440 -0.28506 141 12ZZ -0.04487 -0.02143 -0.04247 -0.00907 -0.10748 142 12XY 0.13958 0.11149 0.04668 -0.02151 -0.08590 143 12XZ -0.12170 0.18253 0.00557 -0.03699 -0.05115 144 12YZ -0.05543 0.10779 -0.04100 -0.00627 -0.14015 145 20 H 1S 0.06723 0.06096 0.00780 -0.17193 0.19050 146 2S -0.43583 -0.23346 -0.12306 0.55119 -0.87947 91 92 93 94 95 V V V V V Eigenvalues -- 0.91733 0.92046 0.93030 0.94442 0.95195 1 1 C 1S -0.00224 0.00638 0.01009 0.00718 -0.01726 2 2S -0.36206 -0.01332 -0.22092 -0.13231 0.58929 3 2PX 0.05288 0.06741 -0.34066 0.00199 -0.19807 4 2PY 0.01517 0.08722 -0.08526 0.09728 -0.13026 5 2PZ 0.06021 -0.01313 -0.02947 -0.04840 0.28130 6 3S 1.47622 0.15743 0.30309 0.16199 -1.19846 7 3PX 0.47925 0.25465 1.08334 0.36229 0.36828 8 3PY 0.31317 -0.00496 0.39875 -1.05732 0.35693 9 3PZ -0.55544 0.12433 -0.18529 0.09637 -0.77972 10 4XX -0.05326 0.03479 -0.01570 -0.00531 0.09376 11 4YY -0.03895 -0.02126 -0.04217 0.00464 0.05389 12 4ZZ 0.05864 -0.01908 0.03961 -0.01704 -0.07619 13 4XY -0.02799 -0.01548 0.02500 0.00143 -0.01360 14 4XZ -0.00560 -0.00598 0.05488 -0.00741 0.03724 15 4YZ -0.01068 -0.01831 -0.00458 -0.02204 0.03495 16 2 C 1S 0.00212 -0.00443 -0.00052 -0.00134 0.01885 17 2S 0.28998 -0.45442 0.00701 -0.12833 -0.10720 18 2PX 0.09858 -0.10248 0.13447 0.01797 0.17731 19 2PY 0.13302 0.17631 -0.04127 -0.31785 0.01657 20 2PZ 0.10469 0.48783 0.09406 0.28298 0.10261 21 3S -1.07324 1.50578 -0.50436 0.27019 -0.07040 22 3PX -0.01510 0.30267 -0.21443 0.21184 -0.38833 23 3PY -1.10100 -0.82705 -0.27085 1.17584 -0.28466 24 3PZ -0.96214 -1.15489 -0.29939 -0.93612 -0.11184 25 4XX 0.04515 -0.05351 0.00254 -0.05355 -0.05074 26 4YY 0.03566 -0.06744 0.00883 0.05350 -0.00936 27 4ZZ -0.05815 0.05493 -0.03069 -0.02631 0.07049 28 4XY 0.01115 0.00730 -0.01962 0.02072 0.05162 29 4XZ 0.00628 0.01147 0.05381 -0.03776 0.01392 30 4YZ 0.02518 0.00264 -0.01744 -0.02804 -0.01203 31 3 H 1S -0.29017 0.34554 0.05735 0.01555 0.33852 32 2S 0.15773 -1.16581 -0.10616 -0.69444 -0.48478 33 4 C 1S 0.01926 0.00062 0.00924 -0.01621 0.00949 34 2S -0.16392 -0.39964 -0.24057 0.00575 0.30265 35 2PX -0.09148 -0.10049 0.31748 -0.32712 0.03449 36 2PY 0.01122 0.19466 0.21708 0.00195 -0.10817 37 2PZ -0.00029 0.16030 0.13229 0.10777 -0.00788 38 3S -0.04311 0.38562 0.58400 0.67792 -0.96393 39 3PX 0.56148 0.23113 -0.55420 0.54915 0.01933 40 3PY -0.53483 -0.99309 -0.55897 0.06602 0.43134 41 3PZ 0.58072 -0.07366 -0.24551 -0.24623 -0.07145 42 4XX 0.06492 0.01668 -0.00536 -0.05068 0.03488 43 4YY -0.00962 -0.09363 -0.00655 0.01997 -0.01199 44 4ZZ -0.06297 -0.00459 -0.01064 0.03026 0.02515 45 4XY 0.02522 0.03440 0.02592 -0.08999 -0.01346 46 4XZ 0.04212 -0.02474 0.02616 -0.05156 0.02526 47 4YZ 0.00386 0.01422 0.04520 0.02698 -0.01214 48 5 C 1S 0.02177 -0.00843 0.00630 0.00072 -0.00835 49 2S -0.11126 0.00331 -0.13246 -0.01718 0.19689 50 2PX 0.20113 -0.07820 0.02074 0.14523 0.24309 51 2PY -0.13027 0.11058 0.24372 0.32670 0.02693 52 2PZ -0.22278 0.06188 -0.00613 0.19136 0.05309 53 3S -0.33620 -0.18810 0.21320 -0.03733 -0.09328 54 3PX -0.55529 0.19015 -0.00660 -0.30327 -0.53737 55 3PY 0.33809 -0.06167 -0.23346 -0.26567 -0.18442 56 3PZ 0.65586 0.16541 0.01983 -0.14546 -0.36001 57 4XX -0.00422 -0.02167 -0.02959 -0.05933 0.03012 58 4YY 0.00224 0.02818 0.03548 0.04262 -0.03160 59 4ZZ -0.01469 -0.02079 -0.02905 0.00910 0.03754 60 4XY 0.01749 -0.02739 -0.02986 -0.12171 0.01058 61 4XZ -0.07362 0.00041 -0.01450 -0.06956 -0.03531 62 4YZ 0.03433 0.01405 0.01818 0.00647 -0.04722 63 6 H 1S 0.06361 -0.10738 -0.03127 -0.54364 -0.18223 64 2S 0.04265 -0.00220 0.20265 0.94385 0.66116 65 7 H 1S 0.17841 0.11468 0.30856 0.45250 -0.23891 66 2S 0.28263 -0.25990 -0.50505 -0.62108 0.25365 67 8 H 1S 0.32406 -0.10722 0.01665 0.08798 0.14508 68 2S -0.74897 0.18342 -0.01801 -0.20913 -0.41083 69 9 H 1S 0.10203 0.16719 -0.03223 0.03480 0.02805 70 2S -0.05752 -0.58719 0.09252 -0.63391 0.17233 71 10 H 1S 0.31767 0.08847 0.25304 -0.42915 -0.00863 72 2S -0.12331 -0.47911 -0.92535 0.54573 0.27933 73 11 C 1S 0.00240 -0.00570 0.00805 0.00631 -0.00886 74 2S -0.18827 -0.10028 -0.36956 -0.06254 0.43583 75 2PX -0.19250 -0.20798 -0.08563 0.18989 -0.01809 76 2PY 0.17414 0.15132 -0.05473 -0.12064 0.23565 77 2PZ 0.07970 0.22577 -0.16843 -0.20654 -0.24866 78 3S 0.99491 0.25826 1.04580 -0.26067 -0.61670 79 3PX -0.16653 0.18840 0.27252 -0.12790 -0.05850 80 3PY -0.21348 -0.15561 -0.32683 0.09508 -0.48751 81 3PZ 0.01797 -0.25125 0.02523 0.90370 0.21523 82 4XX 0.06085 -0.00289 -0.02914 -0.01151 0.03167 83 4YY -0.09167 -0.01547 -0.00688 -0.00681 -0.07902 84 4ZZ 0.02855 -0.01017 -0.00834 0.00612 0.11331 85 4XY 0.02914 0.00248 0.00897 -0.06330 0.06720 86 4XZ -0.04782 -0.05650 0.05560 0.04767 0.03849 87 4YZ 0.10190 0.02749 -0.07449 0.01151 -0.04168 88 12 H 1S 0.40524 0.19445 -0.25135 -0.07913 -0.23634 89 2S -0.62076 -0.50897 -0.04895 0.53097 0.38328 90 13 H 1S -0.41154 -0.08880 0.24333 0.09202 -0.46698 91 2S 0.50454 0.19137 -0.11568 -0.02379 1.04965 92 14 H 1S -0.00651 -0.10310 0.33097 0.10476 0.35345 93 2S -0.14173 0.24393 -0.59603 -0.67053 -0.56596 94 15 C 1S -0.01704 0.00428 0.01568 -0.03560 0.02061 95 2S 0.46035 -0.05134 -0.57918 0.00575 0.14847 96 2PX -0.27267 -0.26044 -0.24903 0.03510 -0.23526 97 2PY 0.06587 -0.10774 -0.35093 0.04137 -0.01812 98 2PZ 0.06588 -0.41956 0.13421 -0.10482 0.00221 99 3S -1.19875 0.10223 1.19465 0.78925 -0.37404 100 3PX 0.29670 0.81353 0.24181 -0.28537 0.25523 101 3PY 0.09082 0.20958 0.52780 -0.39564 -0.06424 102 3PZ 0.09143 0.55046 -0.01778 0.40133 0.08901 103 4XX -0.01804 0.06965 -0.03490 -0.01428 0.03476 104 4YY 0.03834 0.01267 -0.08328 0.03945 0.04407 105 4ZZ 0.02566 -0.08508 0.03736 -0.03672 -0.03186 106 4XY 0.02881 0.04401 0.00600 -0.01570 0.02257 107 4XZ 0.08443 -0.09650 0.06096 0.07045 0.04863 108 4YZ 0.03062 0.02965 0.02356 0.03649 0.01254 109 16 H 1S 0.09509 0.16450 0.26595 -0.02781 0.35673 110 2S -0.26224 -0.77392 -0.75907 -0.06197 -0.49907 111 17 H 1S -0.46863 0.42894 0.01698 -0.47097 -0.07019 112 2S 0.84773 -0.28769 -0.05502 0.03341 0.38840 113 18 H 1S -0.07877 -0.45196 0.43921 -0.22211 -0.03194 114 2S 0.28970 0.99333 -0.70120 0.30645 0.25951 115 19 Br 1S -0.00232 0.00245 0.00284 0.00004 -0.00184 116 2S 0.01170 -0.01887 -0.01819 0.00064 0.01426 117 3S -0.00561 0.02858 0.02062 -0.00246 -0.02236 118 4S -0.04483 0.03217 0.04448 0.00103 -0.02151 119 5S -0.05419 -0.55540 -0.53497 0.10205 0.24952 120 6S 0.29127 1.15558 1.25400 -0.30910 -0.32449 121 7PX -0.00168 -0.00739 0.00458 -0.01132 0.01300 122 7PY 0.01191 -0.00847 -0.00177 0.00697 0.01069 123 7PZ -0.00871 0.00205 -0.00171 0.00051 0.00322 124 8PX 0.00594 0.02447 -0.01503 0.03702 -0.04328 125 8PY -0.03855 0.02811 0.00586 -0.02268 -0.03523 126 8PZ 0.02873 -0.00657 0.00583 -0.00175 -0.01057 127 9PX -0.03890 -0.11771 0.05334 -0.13964 0.19942 128 9PY 0.13665 -0.13842 -0.03625 0.08266 0.14496 129 9PZ -0.12891 0.01866 -0.03988 0.01369 0.03545 130 10PX 0.06165 0.29348 0.25024 0.02866 -0.15506 131 10PY -0.16571 0.34702 0.34277 -0.11033 -0.06283 132 10PZ 0.27684 0.00753 0.23674 -0.08533 0.09605 133 11XX 0.00216 -0.01338 0.01860 -0.01226 0.03746 134 11YY 0.00387 -0.03881 -0.02951 0.01527 0.00213 135 11ZZ -0.00058 0.01349 -0.01515 0.00135 -0.01010 136 11XY 0.00573 -0.02489 -0.00845 -0.00930 0.02758 137 11XZ -0.04576 0.00016 -0.02963 0.01425 -0.00831 138 11YZ -0.02165 -0.01601 -0.03031 0.01034 -0.00104 139 12XX -0.10825 -0.19458 -0.26229 0.06977 -0.01229 140 12YY -0.10130 -0.05084 -0.01774 -0.00958 0.16233 141 12ZZ -0.06479 -0.35146 -0.13038 0.04455 0.20762 142 12XY -0.04326 0.15114 0.10325 0.04029 -0.10360 143 12XZ 0.25328 0.00252 0.19021 -0.09407 0.08417 144 12YZ 0.12484 0.08910 0.18843 -0.05808 0.03626 145 20 H 1S 0.28746 -0.02138 0.29100 0.02021 -0.38598 146 2S -0.26890 -0.11517 -0.27725 -0.27861 1.27511 96 97 98 99 100 V V V V V Eigenvalues -- 0.97816 0.98750 1.00639 1.01924 1.03432 1 1 C 1S -0.00780 0.00503 0.00424 0.00383 -0.01211 2 2S 0.11857 0.17214 0.19755 -0.17623 -0.24556 3 2PX 0.22002 0.00832 -0.11083 -0.03356 0.18325 4 2PY 0.06591 -0.06461 0.00906 0.07186 0.25153 5 2PZ 0.20334 0.02001 0.12793 0.00709 0.16779 6 3S -0.34408 -0.35260 -0.92796 -0.37764 -0.18333 7 3PX -0.53986 -0.18621 0.15741 -0.47843 -0.77524 8 3PY -0.16755 0.13625 0.06265 0.00070 -0.93921 9 3PZ -0.56893 -0.04373 -0.18419 0.19354 -0.58250 10 4XX 0.02930 0.03197 0.02784 -0.04151 -0.04110 11 4YY -0.00379 0.02630 0.05006 0.01329 -0.02289 12 4ZZ -0.02972 -0.02251 -0.05971 -0.00013 -0.01017 13 4XY 0.00657 0.00346 0.00869 -0.00168 -0.02563 14 4XZ -0.04946 -0.04340 0.00702 0.03673 0.02239 15 4YZ 0.00073 0.04590 0.01366 -0.03420 -0.05145 16 2 C 1S -0.00685 -0.00758 -0.00097 -0.01674 -0.00855 17 2S 0.04182 0.27059 -0.22606 -0.42912 -0.48143 18 2PX -0.10952 -0.26621 -0.06404 0.05689 -0.00734 19 2PY 0.01145 -0.02815 0.11285 0.03668 -0.08190 20 2PZ -0.11167 -0.22875 -0.04915 -0.04386 -0.13267 21 3S -0.08014 -0.44255 0.53681 0.98466 0.54405 22 3PX 0.44711 0.77529 0.07805 -0.60774 0.10304 23 3PY 0.04724 0.34668 -0.11793 -0.23402 0.66828 24 3PZ 0.24569 0.69066 0.42092 0.81943 0.72144 25 4XX -0.01799 0.03166 -0.03912 -0.02522 -0.03043 26 4YY 0.00869 -0.01252 -0.01618 -0.09216 -0.05196 27 4ZZ 0.00641 0.00379 0.03635 0.03871 0.01088 28 4XY -0.00405 0.00781 -0.00571 -0.04915 -0.01957 29 4XZ -0.05029 -0.05528 0.01737 0.06471 0.04482 30 4YZ 0.01787 -0.02807 -0.02170 -0.05416 -0.04357 31 3 H 1S -0.14479 -0.16338 0.15983 0.30781 0.13461 32 2S 0.40280 0.74111 -0.12659 -0.31960 -0.15224 33 4 C 1S -0.00268 0.01526 -0.02113 -0.00322 -0.01569 34 2S 0.13193 -0.81769 0.14746 -0.18808 -0.58473 35 2PX -0.20511 -0.08466 0.00929 -0.07026 -0.17451 36 2PY -0.20363 0.28661 -0.00747 -0.12074 0.04187 37 2PZ -0.15863 0.44986 -0.05309 0.04035 0.21703 38 3S -0.58159 2.32884 -0.42046 -0.06663 1.54126 39 3PX 0.43063 -0.31456 -0.11432 0.70179 0.47803 40 3PY 0.47563 -0.45765 0.02966 0.50456 0.29525 41 3PZ 0.29780 -0.86204 -0.11764 -0.76527 -1.04087 42 4XX 0.01140 0.02230 -0.01501 -0.03526 -0.03633 43 4YY 0.01417 -0.06953 0.00244 -0.03277 -0.03862 44 4ZZ -0.01290 -0.04372 -0.00604 0.03037 -0.02095 45 4XY -0.00673 0.02916 -0.01117 0.06797 0.03289 46 4XZ 0.02298 -0.04564 -0.00535 0.12872 0.04805 47 4YZ -0.00759 0.02372 0.00956 0.07148 0.06367 48 5 C 1S -0.00432 -0.00509 0.02045 -0.02886 -0.01826 49 2S -0.21567 0.27586 -1.08838 0.13124 -0.68549 50 2PX 0.24945 0.16805 -0.01839 0.02282 -0.12107 51 2PY 0.02874 0.04597 0.31890 -0.02890 0.22015 52 2PZ -0.01617 -0.01329 -0.30521 0.15049 -0.07526 53 3S 0.47371 -0.57355 2.73471 0.07222 2.06677 54 3PX -0.63794 -0.11190 0.07985 -0.64825 -0.03296 55 3PY -0.26077 -0.11912 -0.70948 -0.17974 -0.65896 56 3PZ 0.01361 -0.06145 0.44145 -0.55053 0.02085 57 4XX 0.00247 0.08527 0.02114 -0.06306 -0.01783 58 4YY -0.02641 -0.04386 -0.08479 0.06475 -0.02490 59 4ZZ -0.00852 -0.01281 -0.06740 0.00104 -0.06255 60 4XY -0.00699 -0.01345 0.01274 0.07290 0.08329 61 4XZ -0.07060 -0.04439 -0.03077 -0.00299 -0.00793 62 4YZ -0.02009 -0.02009 0.01658 -0.05846 -0.02309 63 6 H 1S -0.23638 -0.15178 0.35830 -0.12712 0.21329 64 2S 0.59807 0.45955 -0.79072 0.72406 -0.49443 65 7 H 1S -0.06076 -0.24065 0.23050 -0.24298 -0.10582 66 2S -0.07528 0.30299 -1.03908 0.07649 -0.68553 67 8 H 1S 0.24001 0.30949 0.54824 -0.38581 0.03856 68 2S -0.84157 -0.30912 -1.25836 0.22369 -0.50371 69 9 H 1S -0.08639 0.61486 -0.16868 -0.39289 -0.12436 70 2S 0.22210 -1.22081 0.24246 -0.05062 -0.80983 71 10 H 1S -0.10329 0.37223 -0.21859 0.32055 0.16135 72 2S 0.57202 -1.33462 0.16280 -0.34998 -0.57323 73 11 C 1S 0.01859 0.00452 0.00357 -0.00404 -0.02373 74 2S -0.66697 -0.14093 -0.24272 -0.71979 0.43202 75 2PX -0.22445 -0.00037 -0.17383 -0.08987 0.36177 76 2PY -0.11724 0.02086 -0.00093 -0.29751 0.11802 77 2PZ -0.11277 -0.17724 0.10038 -0.07551 -0.09039 78 3S 1.31242 -0.10419 0.49520 1.95017 -1.64498 79 3PX 0.25107 0.21259 0.56361 0.13289 -0.58468 80 3PY 0.59566 0.02253 -0.00574 0.98781 0.07120 81 3PZ 0.43731 0.46253 -0.50039 -0.37688 0.22799 82 4XX -0.04672 -0.05417 -0.04568 -0.10934 0.00463 83 4YY -0.08915 0.02389 0.03248 -0.04930 -0.01029 84 4ZZ 0.04447 0.00318 -0.02499 0.06122 0.02556 85 4XY -0.03061 -0.02921 -0.01149 0.03748 0.02031 86 4XZ -0.05518 0.03749 0.00953 -0.03595 -0.04349 87 4YZ 0.05074 -0.02454 -0.05890 -0.05152 0.02703 88 12 H 1S 0.55296 -0.12462 -0.06517 0.03187 -0.17374 89 2S -0.70388 0.35297 -0.46123 -0.41528 0.76596 90 13 H 1S -0.03769 0.20464 0.28191 0.01448 -0.45082 91 2S -0.34287 -0.24428 -0.50364 -1.12350 0.67476 92 14 H 1S 0.32773 0.13889 0.08394 0.44621 -0.27816 93 2S -0.88280 -0.57014 0.10616 -0.60685 0.53611 94 15 C 1S 0.01825 0.00072 -0.00120 -0.01194 -0.00512 95 2S -0.72626 0.21049 0.45864 0.41856 -0.55728 96 2PX 0.22897 0.07267 -0.10788 0.00981 0.19192 97 2PY -0.21303 0.09377 0.15993 0.26217 -0.07380 98 2PZ -0.04475 0.12652 0.14963 0.08922 -0.05058 99 3S 1.70225 -0.56953 -1.08765 -1.15312 1.76073 100 3PX -0.22114 -0.11468 0.23736 -0.00229 -0.24933 101 3PY 0.43770 -0.14781 -0.43220 -0.45875 0.09176 102 3PZ 0.17195 -0.44646 -0.45775 -0.18438 0.58741 103 4XX -0.02609 0.02326 0.02247 -0.00349 -0.07957 104 4YY -0.05589 0.01571 0.04979 0.03384 -0.00441 105 4ZZ -0.00818 -0.01054 -0.00740 0.01561 0.02006 106 4XY 0.01676 -0.00733 -0.03230 -0.03826 0.01298 107 4XZ -0.03341 -0.01189 -0.03385 -0.02352 0.03121 108 4YZ -0.00572 -0.03867 -0.01692 0.00582 0.04877 109 16 H 1S 0.18150 -0.12243 -0.22482 -0.33034 0.12376 110 2S -0.52101 0.48940 0.73541 0.85384 -0.61230 111 17 H 1S 0.38240 0.01481 -0.02305 -0.17870 -0.12046 112 2S -0.88830 0.21303 0.53464 0.40920 -0.53686 113 18 H 1S 0.25135 -0.04721 -0.16908 -0.16377 0.19951 114 2S -0.56855 -0.15222 0.21366 0.34360 -0.25276 115 19 Br 1S 0.00218 0.00133 0.00249 0.00055 0.00397 116 2S -0.01476 -0.01115 -0.01477 -0.00303 -0.02344 117 3S 0.01814 0.01834 0.01355 0.00240 0.02281 118 4S 0.03438 0.01702 0.04408 0.00927 0.06359 119 5S -0.06634 -0.29407 -0.16052 0.07632 -0.00878 120 6S -0.12090 0.59474 0.26795 -0.27024 -0.53145 121 7PX -0.00742 -0.00952 -0.00603 -0.00724 -0.01830 122 7PY -0.00922 0.00845 0.00657 0.00671 0.00234 123 7PZ -0.00210 0.00601 -0.00293 0.00533 0.00260 124 8PX 0.02446 0.03149 0.01945 0.02368 0.06031 125 8PY 0.03011 -0.02780 -0.02151 -0.02211 -0.00760 126 8PZ 0.00681 -0.01994 0.00953 -0.01740 -0.00843 127 9PX -0.10165 -0.14834 -0.06796 -0.08976 -0.24257 128 9PY -0.11396 0.11899 0.08165 0.10129 0.03813 129 9PZ -0.02450 0.09428 -0.03712 0.06786 0.03387 130 10PX -0.03453 0.32375 0.18220 0.03082 -0.09240 131 10PY 0.00413 -0.20759 -0.01957 -0.27369 -0.36142 132 10PZ -0.00282 -0.18743 0.09526 -0.13293 -0.15569 133 11XX -0.02296 -0.03975 -0.00556 -0.01084 -0.01887 134 11YY -0.00546 0.00895 -0.00903 0.01042 0.00071 135 11ZZ 0.00429 0.00515 -0.00250 -0.00210 -0.00793 136 11XY 0.00467 0.01453 0.00019 0.01761 0.02309 137 11XZ 0.00581 0.02823 -0.00732 0.00685 0.00926 138 11YZ 0.00570 0.00398 0.00520 -0.00438 -0.00110 139 12XX 0.04849 0.07797 0.01212 0.08031 0.02723 140 12YY -0.03146 -0.21699 0.01967 -0.03661 -0.01144 141 12ZZ -0.05685 -0.19019 -0.02659 0.04851 0.07071 142 12XY -0.05960 -0.07683 0.02483 -0.11675 -0.20003 143 12XZ -0.03574 -0.15553 0.05132 -0.04300 -0.07738 144 12YZ -0.03296 -0.02183 -0.01483 0.01056 -0.00876 145 20 H 1S -0.26225 -0.20401 -0.25458 0.11976 0.00465 146 2S 0.80865 0.47877 0.72393 -0.21030 0.21907 101 102 103 104 105 V V V V V Eigenvalues -- 1.09097 1.10289 1.30995 1.32133 1.40456 1 1 C 1S 0.06106 0.01432 -0.02425 -0.03993 0.00703 2 2S 0.50719 -0.40033 -0.22922 -0.65348 0.10886 3 2PX -0.09684 0.19603 0.08628 -0.16176 -0.00344 4 2PY 0.46040 -0.03335 0.14527 0.11081 0.02701 5 2PZ -0.07910 0.11634 0.04926 0.02735 0.01952 6 3S -1.96173 0.90712 0.80999 0.81965 -0.14236 7 3PX 0.95530 -0.43158 -0.81625 0.78242 -0.01740 8 3PY -1.30079 0.97359 -0.07565 -1.37929 0.12619 9 3PZ 0.34613 -1.13982 -0.15257 -0.14787 0.02790 10 4XX 0.03599 -0.00838 0.04667 -0.05418 -0.28673 11 4YY 0.10924 -0.10557 -0.00143 -0.02516 0.13783 12 4ZZ -0.05238 0.08357 -0.07871 -0.02388 0.15916 13 4XY 0.00742 -0.01330 -0.09080 -0.04299 0.11781 14 4XZ -0.00219 0.06553 0.03963 0.02912 -0.10024 15 4YZ -0.01236 -0.08258 -0.01520 0.08505 0.22382 16 2 C 1S 0.02009 -0.01270 -0.01240 0.00435 0.00693 17 2S 0.55724 -0.13393 -0.50385 0.05891 0.05827 18 2PX -0.10826 -0.33913 0.05635 -0.02594 0.02417 19 2PY -0.12768 0.03931 0.06230 0.27659 -0.04837 20 2PZ -0.03399 -0.14418 -0.14550 -0.09041 -0.01399 21 3S -0.98434 0.83399 0.27515 -0.23819 -0.49622 22 3PX -0.13276 1.96832 -0.63602 0.64202 -0.19257 23 3PY 0.71358 -0.56491 -0.67309 -0.93167 0.42972 24 3PZ 0.15782 1.04958 0.04826 -0.11240 0.19212 25 4XX 0.00419 -0.02521 -0.07173 0.06359 0.30496 26 4YY 0.08720 -0.05802 -0.02332 -0.02063 -0.07628 27 4ZZ 0.00830 0.08181 0.02522 -0.02886 -0.21888 28 4XY 0.01596 -0.06140 0.01557 0.04818 -0.12359 29 4XZ -0.00838 0.08050 -0.02975 0.00097 0.05730 30 4YZ 0.01273 -0.02661 -0.02650 -0.08146 -0.31591 31 3 H 1S 0.06382 0.38443 -0.07332 0.00806 0.05129 32 2S 0.26590 0.29118 -0.03722 0.33557 0.01198 33 4 C 1S 0.01466 0.02139 -0.00245 0.01167 -0.02526 34 2S 0.47247 0.48306 0.15062 0.39405 -0.17867 35 2PX -0.30991 -0.05750 0.16138 -0.11370 0.01570 36 2PY 0.06802 -0.11984 0.07411 0.04378 -0.02661 37 2PZ 0.13796 -0.06641 0.01996 0.02754 -0.04313 38 3S -0.00168 -1.73638 0.18057 -0.71102 0.90492 39 3PX 1.19617 -0.65259 -0.20973 0.66200 -0.18236 40 3PY 0.35521 -0.29677 -0.75969 -0.55137 0.26857 41 3PZ -0.20030 -0.17861 0.59317 0.38761 -0.19129 42 4XX 0.00809 -0.03823 -0.01141 -0.01255 -0.23438 43 4YY 0.08284 -0.00563 -0.00985 -0.03165 0.00735 44 4ZZ 0.00461 0.11166 0.05019 0.09091 0.20645 45 4XY -0.01641 0.02660 -0.02285 -0.02034 0.12925 46 4XZ 0.12093 -0.10012 -0.01411 0.01478 -0.11741 47 4YZ 0.01272 0.00681 -0.03112 0.03928 0.25626 48 5 C 1S 0.03214 0.00890 0.07408 0.05714 -0.00029 49 2S 0.50665 0.29549 1.14480 0.90682 0.09160 50 2PX -0.06401 0.01363 -0.00431 -0.09580 0.02803 51 2PY 0.12300 0.00173 0.18480 0.16128 -0.00341 52 2PZ -0.07143 -0.08223 -0.04914 -0.05434 -0.03895 53 3S -0.99083 -0.31414 -3.16288 -2.30693 -0.15293 54 3PX -0.55262 0.40921 0.22397 0.07317 0.11141 55 3PY -0.27162 0.14478 -0.41487 -0.52672 -0.11192 56 3PZ 0.06098 -0.24437 0.25810 0.12254 -0.05679 57 4XX -0.03194 0.07777 0.05872 0.04491 0.17051 58 4YY 0.05709 -0.02182 0.02310 0.04798 0.02175 59 4ZZ 0.06821 0.00202 0.06071 0.02734 -0.17990 60 4XY 0.08995 -0.07402 -0.02927 0.00856 -0.08692 61 4XZ -0.03610 0.01860 0.03886 -0.01223 0.08823 62 4YZ -0.01324 -0.05322 -0.00059 -0.05338 -0.10679 63 6 H 1S 0.27533 -0.13385 0.24785 0.27089 -0.01516 64 2S 0.35119 0.10955 0.46465 0.40876 0.05228 65 7 H 1S 0.16693 -0.07041 0.29804 0.16383 -0.08349 66 2S 0.11828 0.16116 0.15283 0.02786 -0.00249 67 8 H 1S 0.08950 0.23695 0.28591 0.20677 0.08284 68 2S -0.19734 0.22436 0.53100 0.32323 0.05965 69 9 H 1S -0.20957 0.25440 -0.01747 -0.06305 -0.14421 70 2S -0.16202 0.17561 0.31491 -0.05015 -0.04338 71 10 H 1S 0.31560 -0.26933 -0.12830 0.08144 -0.21049 72 2S 0.27757 0.28597 0.01402 0.41911 -0.06793 73 11 C 1S 0.01173 0.01870 -0.08720 0.03031 -0.00579 74 2S 0.28103 0.37336 -1.40605 0.40476 -0.10368 75 2PX 0.01587 0.01639 0.17221 -0.18664 0.02311 76 2PY -0.10027 0.21415 0.15251 0.10369 0.03500 77 2PZ -0.04772 -0.08915 -0.03856 0.04168 0.01780 78 3S -0.60576 -1.92761 3.63349 -0.86050 0.19179 79 3PX -0.00571 0.29112 -0.43551 0.28306 -0.13197 80 3PY 0.06104 0.24849 -0.40477 -0.05925 0.01462 81 3PZ 0.08192 -0.00435 0.12315 -0.15972 0.04496 82 4XX 0.04268 -0.06271 -0.06165 -0.03430 -0.15162 83 4YY -0.00020 0.01241 -0.06576 0.06723 0.09343 84 4ZZ 0.00053 0.09223 -0.04743 0.02952 0.04759 85 4XY -0.02038 0.03671 -0.02326 0.05336 0.02605 86 4XZ 0.01341 -0.09384 -0.01593 -0.00703 0.00841 87 4YZ 0.00569 -0.06189 -0.00812 0.07482 0.17109 88 12 H 1S 0.04351 0.00532 -0.31090 0.12888 0.06642 89 2S 0.11061 0.20090 -0.39123 -0.15772 0.03372 90 13 H 1S 0.05811 -0.10059 -0.32603 0.10621 -0.11771 91 2S 0.06135 0.36022 -0.29554 0.19681 0.00366 92 14 H 1S 0.02696 0.20654 -0.36282 0.11886 -0.05769 93 2S 0.07152 0.06728 -0.61009 0.17228 -0.01282 94 15 C 1S 0.02189 0.00733 0.03659 -0.08733 0.02451 95 2S 0.39235 0.19314 0.46385 -1.44009 0.33542 96 2PX -0.09557 -0.11878 0.14556 -0.11055 -0.03547 97 2PY -0.25034 0.00671 0.01502 0.21742 -0.10078 98 2PZ -0.13277 0.12400 -0.01403 0.07049 -0.07984 99 3S 0.41569 -1.20952 -1.38234 3.91630 -0.75955 100 3PX 0.46300 0.53095 -0.15415 0.29896 -0.11071 101 3PY -0.32871 0.55701 0.20434 -0.71790 0.18853 102 3PZ 0.38515 0.24024 0.10164 -0.37078 0.06422 103 4XX 0.01330 -0.07576 -0.05215 -0.03682 0.22487 104 4YY 0.08936 -0.03398 0.08830 -0.05241 -0.07274 105 4ZZ -0.00404 0.13358 0.01773 -0.08967 -0.11309 106 4XY -0.05830 0.03005 0.06544 0.01219 -0.14443 107 4XZ 0.02041 -0.05200 -0.04539 0.00839 0.13710 108 4YZ -0.01502 0.06808 0.01049 -0.05845 -0.16162 109 16 H 1S 0.07131 -0.23023 0.11782 -0.30425 0.21798 110 2S -0.17262 -0.08360 0.18049 -0.38399 -0.04431 111 17 H 1S 0.09602 0.03988 0.17123 -0.28181 0.07209 112 2S 0.12131 0.27620 0.02711 -0.20433 0.02252 113 18 H 1S 0.18039 0.22744 0.14803 -0.40677 0.03130 114 2S 0.26546 0.03209 0.23300 -0.58512 0.12040 115 19 Br 1S 0.00680 0.00659 -0.00280 0.00014 -0.00004 116 2S -0.05040 -0.04643 0.01886 0.00564 -0.00076 117 3S 0.07126 0.06162 -0.02272 -0.02038 0.00302 118 4S 0.10139 0.09938 -0.04721 0.01122 -0.00207 119 5S -1.27671 -0.87436 0.64502 0.57888 -0.12834 120 6S 2.58452 1.49352 -1.47353 -1.42974 0.31405 121 7PX -0.02737 -0.02299 0.00376 -0.00115 0.00015 122 7PY -0.00501 -0.02130 -0.00350 0.00971 -0.00137 123 7PZ 0.00170 -0.00162 -0.00034 -0.00065 0.00070 124 8PX 0.09038 0.07639 -0.01281 0.00334 -0.00059 125 8PY 0.01734 0.07027 0.01150 -0.03229 0.00497 126 8PZ -0.00565 0.00581 0.00123 0.00204 -0.00218 127 9PX -0.41408 -0.36033 0.09575 0.02963 0.00133 128 9PY -0.13925 -0.30120 -0.03407 0.15707 -0.04414 129 9PZ 0.02111 -0.05264 -0.00506 0.00083 0.00238 130 10PX 0.92280 0.61074 -0.61009 -0.42494 0.05262 131 10PY 0.69566 0.35070 -0.24995 -0.33939 0.14755 132 10PZ 0.02443 0.20992 -0.09130 -0.07271 0.02030 133 11XX -0.05839 -0.07536 0.03905 0.02503 0.01443 134 11YY -0.06602 -0.00098 -0.00466 0.02385 -0.02405 135 11ZZ 0.02668 -0.00571 -0.00404 -0.01653 0.00470 136 11XY -0.05963 -0.03266 0.02007 0.02053 -0.01367 137 11XZ 0.01559 -0.03232 -0.00282 0.01201 -0.00472 138 11YZ -0.01788 -0.01820 0.00594 -0.00165 -0.00584 139 12XX -0.27379 -0.00409 -0.03647 0.10488 -0.12858 140 12YY -0.17382 -0.44516 0.24512 0.21823 0.06332 141 12ZZ -0.75913 -0.36566 0.28167 0.43077 -0.09509 142 12XY 0.41257 0.14370 -0.18335 -0.14150 0.08493 143 12XZ -0.07174 0.19770 -0.01060 -0.09094 0.02815 144 12YZ 0.12010 0.10588 -0.05337 0.00557 0.03328 145 20 H 1S 0.02906 0.49104 -0.08657 -0.26205 -0.01830 146 2S -0.10052 0.00641 0.18336 -0.20815 0.09812 106 107 108 109 110 V V V V V Eigenvalues -- 1.45631 1.54631 1.58684 1.61901 1.63764 1 1 C 1S 0.02101 -0.11098 0.03463 -0.03123 0.01547 2 2S 0.25677 -1.71698 0.37588 -0.28713 0.07084 3 2PX 0.05405 -0.05790 -0.10844 -0.19301 -0.16960 4 2PY -0.13510 0.10107 0.09629 -0.07577 -0.05419 5 2PZ 0.00625 0.08528 0.05450 -0.00409 -0.01539 6 3S -0.50129 5.00618 -1.73227 0.47748 -0.38963 7 3PX -0.06464 -0.33795 0.81530 -0.03621 0.38727 8 3PY 1.08978 0.47653 -0.55237 0.73864 0.44680 9 3PZ -0.30928 0.01976 -0.17708 0.45408 0.23615 10 4XX 0.11044 -0.01618 0.03366 -0.13961 0.16132 11 4YY -0.07781 -0.05610 -0.14612 0.06422 -0.08254 12 4ZZ 0.00502 -0.03518 0.11677 0.02513 -0.06744 13 4XY -0.21168 -0.01400 -0.32063 0.02496 -0.16341 14 4XZ 0.21125 0.09859 0.12414 -0.05599 0.06882 15 4YZ 0.14097 0.16148 0.27517 -0.11492 0.08130 16 2 C 1S -0.01238 -0.05439 0.02564 -0.07825 -0.01203 17 2S -0.05862 -0.78874 0.22169 -1.10216 -0.32070 18 2PX -0.06043 0.15487 0.10624 -0.03518 0.08320 19 2PY -0.00082 -0.15759 -0.10492 -0.03946 -0.00014 20 2PZ 0.00658 -0.02607 -0.00280 -0.04999 -0.06468 21 3S 0.48734 2.13414 -0.76102 3.76683 0.41037 22 3PX 0.35913 0.68044 -0.53237 0.84753 -0.21663 23 3PY -0.07245 0.13376 0.13565 0.27679 1.14714 24 3PZ 0.16876 -0.37159 0.07970 0.22574 0.03640 25 4XX -0.11337 -0.04619 0.14696 -0.00950 0.01893 26 4YY 0.08142 0.04088 -0.07475 0.00747 -0.08963 27 4ZZ 0.02493 -0.06860 -0.03683 -0.04355 0.05747 28 4XY 0.29474 0.04914 -0.07755 0.01874 -0.03248 29 4XZ -0.20827 -0.00782 -0.03936 -0.00553 -0.02343 30 4YZ -0.30093 -0.03048 -0.09514 -0.06051 0.16708 31 3 H 1S -0.00940 -0.26463 0.11783 -0.25876 -0.14279 32 2S 0.03221 -0.34078 -0.10879 -0.29410 -0.07083 33 4 C 1S -0.01449 0.06200 0.04175 0.02623 -0.12215 34 2S -0.15365 0.70849 0.68144 0.14830 -1.60446 35 2PX 0.05195 -0.07881 -0.10012 -0.02036 -0.11008 36 2PY -0.03704 -0.02540 0.13025 -0.06770 -0.14584 37 2PZ -0.06608 0.05059 0.10971 0.00306 -0.11012 38 3S 0.23447 -2.61387 -1.73049 -0.95728 5.29105 39 3PX -0.28638 0.23575 0.30425 -0.07054 0.73390 40 3PY -0.10553 -0.02164 0.42561 -0.52088 0.08555 41 3PZ -0.01168 -0.25399 -0.96198 -0.03486 1.17738 42 4XX 0.01386 -0.00193 -0.04678 0.05520 -0.10456 43 4YY -0.16760 0.04116 0.13612 -0.04793 -0.02254 44 4ZZ 0.13293 0.02171 -0.04593 0.02104 0.02836 45 4XY -0.22929 0.05309 0.21241 -0.09387 0.21072 46 4XZ 0.09795 -0.05200 -0.08261 0.05129 -0.05000 47 4YZ 0.27539 -0.04003 -0.11189 0.04147 -0.11994 48 5 C 1S -0.00569 -0.02773 -0.05004 0.00305 0.08707 49 2S -0.06098 -0.21898 -0.57372 0.11500 0.78553 50 2PX -0.02613 -0.04501 0.01899 -0.06023 0.05555 51 2PY -0.07740 0.04279 0.07155 0.04311 -0.13633 52 2PZ -0.02929 0.01714 -0.02560 -0.03790 0.07895 53 3S 0.09298 1.11365 2.42108 -0.08901 -3.82863 54 3PX 0.01596 0.01377 -0.28553 0.08761 0.00820 55 3PY 0.05357 0.12350 0.19858 -0.07129 -0.32543 56 3PZ 0.02773 -0.52249 -0.46165 -0.01256 1.03570 57 4XX -0.06274 -0.03743 0.00856 -0.09976 0.20483 58 4YY 0.18117 -0.02649 -0.18522 0.05324 0.02782 59 4ZZ -0.12155 0.03417 0.12953 0.05127 -0.16402 60 4XY 0.19252 -0.03617 -0.14184 0.06786 -0.09679 61 4XZ -0.11156 0.01327 0.08197 -0.09181 0.07643 62 4YZ -0.13947 0.01625 0.12221 -0.01771 -0.09114 63 6 H 1S 0.05796 -0.10659 -0.19597 0.04283 0.24270 64 2S -0.08273 0.01593 -0.11539 0.04540 0.30813 65 7 H 1S -0.07958 -0.08761 -0.12730 -0.01301 0.29265 66 2S 0.04247 -0.15378 -0.19469 -0.05257 0.39364 67 8 H 1S -0.04610 -0.11954 -0.10290 0.04359 0.28147 68 2S 0.01719 0.20625 -0.42952 -0.00387 0.13562 69 9 H 1S -0.04565 0.21373 0.07088 0.09519 -0.50369 70 2S 0.04539 0.03142 -0.10474 0.04705 -0.49594 71 10 H 1S -0.09598 0.26645 0.21431 0.07486 -0.36075 72 2S -0.20010 0.49387 0.05518 -0.17790 -0.04935 73 11 C 1S 0.01506 0.05281 -0.02354 0.05939 0.06424 74 2S 0.08752 0.56110 -0.26036 0.56093 0.88764 75 2PX 0.02522 -0.00921 0.00655 0.04930 -0.02776 76 2PY -0.00626 -0.00254 -0.02958 0.08579 -0.19109 77 2PZ 0.06393 0.04433 0.00242 0.01617 -0.02532 78 3S -0.54585 -2.11932 0.98436 -2.71464 -2.37699 79 3PX 0.12278 0.58261 -0.12430 0.72064 0.31563 80 3PY 0.04276 0.09605 -0.15656 0.24217 0.63565 81 3PZ 0.11335 0.13975 -0.10638 0.24542 -0.04432 82 4XX 0.06375 0.08510 0.02033 -0.04217 0.11566 83 4YY -0.04912 -0.06771 -0.02539 0.01606 -0.01433 84 4ZZ 0.00034 0.04118 -0.01630 0.07620 -0.02866 85 4XY -0.19805 -0.06846 -0.04917 0.00573 -0.02235 86 4XZ 0.24684 0.04854 0.04280 -0.04200 -0.03407 87 4YZ 0.18945 -0.00723 0.00302 -0.01230 -0.06779 88 12 H 1S 0.07267 0.12011 -0.09481 0.16506 0.18224 89 2S 0.06250 0.06356 -0.08260 0.14623 0.29338 90 13 H 1S 0.11718 0.26951 -0.05980 0.21505 0.14680 91 2S 0.03060 0.30432 -0.11148 0.33092 -0.01702 92 14 H 1S -0.05051 0.14894 -0.08241 0.15929 0.30926 93 2S -0.00074 0.10093 -0.08541 0.10367 0.32111 94 15 C 1S 0.01555 0.07540 -0.02319 0.04238 0.02226 95 2S 0.09666 0.91621 -0.27839 0.32873 0.31446 96 2PX 0.00447 0.00584 0.07586 -0.02845 0.06931 97 2PY 0.03441 0.04298 -0.03312 -0.01630 -0.04233 98 2PZ 0.02886 -0.03879 -0.08285 -0.01109 -0.03701 99 3S -0.78396 -3.62542 1.48888 -1.34784 -0.80061 100 3PX 0.01633 -0.37837 0.02903 -0.13392 -0.35955 101 3PY 0.29693 0.82734 -0.40164 0.49083 0.12777 102 3PZ -0.02415 -0.06571 0.23777 0.01025 0.07728 103 4XX -0.09547 0.04499 -0.17347 0.01458 -0.09679 104 4YY 0.07242 -0.02001 0.19038 -0.02418 0.09611 105 4ZZ 0.03606 0.04597 -0.02879 0.06646 0.01975 106 4XY 0.11367 0.07598 0.27490 -0.10385 0.14481 107 4XZ -0.05335 -0.00928 -0.12756 -0.00833 -0.08168 108 4YZ 0.01533 -0.12259 -0.29106 0.07390 -0.11373 109 16 H 1S -0.01306 0.29084 -0.14496 0.13076 0.06165 110 2S -0.02594 0.39476 -0.10184 0.07554 0.21287 111 17 H 1S 0.11572 0.25394 0.02042 0.11168 0.07811 112 2S 0.05272 0.31397 -0.27240 -0.06115 -0.09127 113 18 H 1S 0.06043 0.17650 -0.09880 0.16929 0.09810 114 2S -0.00158 0.32610 -0.01349 -0.00406 0.02424 115 19 Br 1S 0.00285 0.02119 -0.02054 -0.05139 -0.00163 116 2S -0.01414 -0.10937 0.10250 0.25370 0.01096 117 3S 0.00718 0.06127 -0.04600 -0.10668 -0.01258 118 4S 0.05316 0.41877 -0.42082 -1.05616 -0.03112 119 5S -0.39770 0.51006 -0.62012 -0.68909 -0.19510 120 6S 0.80411 -3.02300 3.12804 5.68274 0.71033 121 7PX 0.00264 -0.00840 -0.00427 -0.01012 0.00606 122 7PY -0.00013 -0.01059 0.00749 -0.00671 0.00182 123 7PZ 0.00069 -0.00387 -0.00000 -0.00101 0.00118 124 8PX -0.00822 0.02747 0.01475 0.03368 -0.01998 125 8PY 0.00038 0.03482 -0.02437 0.02246 -0.00593 126 8PZ -0.00185 0.01278 0.00056 0.00327 -0.00375 127 9PX -0.00625 -0.06343 -0.10942 -0.16342 0.07014 128 9PY -0.00590 -0.11184 0.06908 -0.11010 0.01363 129 9PZ -0.01764 -0.04162 -0.03572 -0.00858 0.00762 130 10PX 0.39182 -0.56787 0.50888 0.47526 0.19972 131 10PY 0.12542 -0.33188 0.23609 0.26403 0.18311 132 10PZ 0.18289 -0.13046 0.23995 0.00556 0.07019 133 11XX -0.02531 -0.00094 -0.00522 0.01275 0.00434 134 11YY 0.02148 -0.03086 0.02260 0.01818 0.00780 135 11ZZ -0.00073 -0.02572 0.02072 0.04947 0.00554 136 11XY -0.00559 0.03715 -0.01642 -0.01434 -0.01277 137 11XZ -0.02911 0.00440 -0.02849 0.00171 -0.00968 138 11YZ -0.01263 0.00559 -0.02234 0.00054 -0.00236 139 12XX 0.14296 0.66203 -0.83849 -2.00173 -0.04722 140 12YY -0.19599 0.89477 -0.97289 -2.08101 -0.10646 141 12ZZ -0.07471 0.94215 -1.02088 -2.25422 -0.12252 142 12XY 0.06957 -0.34680 0.16982 0.09554 0.12024 143 12XZ 0.19144 -0.08185 0.18805 -0.01006 0.06925 144 12YZ 0.08461 -0.07503 0.15494 -0.00853 0.02605 145 20 H 1S 0.22199 -0.40722 0.16444 -0.16985 0.04446 146 2S 0.28364 -0.55361 -0.01132 -0.27292 0.00900 111 112 113 114 115 V V V V V Eigenvalues -- 1.68407 1.71317 1.74099 1.76844 1.84964 1 1 C 1S -0.05420 0.05973 0.07260 0.08650 0.06656 2 2S -0.62483 0.74949 0.60854 0.94386 0.44360 3 2PX -0.03278 0.02506 -0.32345 -0.10443 -0.07180 4 2PY 0.04559 0.09466 0.07520 -0.01602 -0.06881 5 2PZ -0.00011 0.05948 0.02326 -0.03686 -0.05725 6 3S 2.20060 -2.60203 -2.85057 -3.92995 -2.55334 7 3PX 0.62141 -0.22009 0.73682 -0.10113 -0.55302 8 3PY -0.19434 -0.80371 -0.29179 0.22918 0.47139 9 3PZ 0.25223 -0.41710 0.77281 0.82593 1.25365 10 4XX 0.13892 -0.14866 0.25660 -0.04498 -0.08760 11 4YY -0.08189 0.02752 -0.18578 0.12196 0.17102 12 4ZZ -0.10574 0.14860 -0.03094 -0.05632 -0.06373 13 4XY 0.01265 0.07363 -0.00874 -0.01041 -0.20302 14 4XZ -0.09974 0.01190 -0.19361 -0.04622 0.09480 15 4YZ -0.21341 0.21698 -0.19594 -0.26015 -0.03141 16 2 C 1S 0.04681 -0.09056 -0.06304 -0.11041 -0.07222 17 2S 0.83174 -0.93086 -0.80611 -1.30860 -0.56251 18 2PX 0.17122 -0.10861 0.17921 -0.01491 -0.10561 19 2PY -0.12205 -0.14637 -0.16596 0.32434 -0.15438 20 2PZ 0.13573 0.05396 -0.03422 0.00802 -0.02878 21 3S -2.19688 3.85191 2.85535 5.09698 3.10033 22 3PX -0.78575 0.84017 -0.84543 -0.66390 -0.86804 23 3PY -0.97131 -0.12733 0.64013 -1.55308 0.37089 24 3PZ -1.15831 -0.28685 0.01461 0.30744 0.71612 25 4XX -0.06704 -0.04755 0.20668 -0.17065 0.16823 26 4YY -0.01798 -0.07693 -0.16957 0.19706 -0.30258 27 4ZZ 0.10623 0.06843 -0.08086 -0.07094 0.09729 28 4XY -0.03135 0.13358 -0.23203 -0.16849 0.28010 29 4XZ -0.05749 0.07903 -0.09225 -0.06593 -0.07939 30 4YZ 0.19630 0.27338 0.07878 -0.08796 -0.08847 31 3 H 1S 0.06328 -0.36130 -0.29440 -0.40053 -0.26681 32 2S -0.20524 -0.35270 -0.39221 -0.20129 -0.04873 33 4 C 1S 0.03766 0.05468 0.02788 0.06818 0.00297 34 2S 0.55559 0.60946 0.38830 0.44301 0.21088 35 2PX -0.07035 -0.00749 0.03805 0.02308 -0.06487 36 2PY 0.17199 0.05110 0.05945 -0.30560 0.16753 37 2PZ 0.00798 -0.03845 0.01038 -0.02075 -0.06512 38 3S -1.39820 -2.44882 -1.09336 -3.09378 -0.72635 39 3PX 0.64943 -0.12567 -0.16899 0.66352 0.48526 40 3PY -0.47257 -1.11135 -0.30814 -0.58020 -0.25960 41 3PZ -0.08298 0.20437 -0.07727 0.21758 -0.18089 42 4XX -0.19714 0.02602 0.05476 -0.23119 0.00994 43 4YY -0.05187 -0.18750 -0.11516 0.25794 -0.23033 44 4ZZ 0.28653 0.19273 0.06173 0.00517 0.19023 45 4XY 0.13797 -0.00477 -0.07956 0.18489 0.23300 46 4XZ -0.06551 0.08881 0.08763 -0.10831 0.01594 47 4YZ 0.15846 -0.01817 0.00417 0.17644 -0.26327 48 5 C 1S -0.02480 0.00021 -0.00524 -0.00659 0.00638 49 2S -0.39282 -0.14773 -0.10478 0.19099 -0.20824 50 2PX 0.04750 -0.00835 -0.01900 0.00769 0.06546 51 2PY -0.09238 -0.02812 0.00887 0.10005 -0.04795 52 2PZ -0.02693 0.00086 0.01150 -0.09751 0.07655 53 3S 1.09486 0.41002 0.43418 -0.01643 0.31446 54 3PX -0.30894 0.11800 0.03845 -0.04386 -0.21903 55 3PY 0.38660 0.17907 0.05822 -0.30131 0.10529 56 3PZ 0.05223 -0.04511 -0.17276 -0.17100 -0.20185 57 4XX 0.27637 0.01218 -0.04714 0.04579 -0.05705 58 4YY 0.07747 0.18560 0.08783 0.03732 -0.12491 59 4ZZ -0.38044 -0.19324 -0.04038 -0.08068 0.19074 60 4XY -0.12242 0.11873 0.08442 -0.13677 -0.21825 61 4XZ 0.15442 0.01301 -0.05537 0.11061 0.20404 62 4YZ -0.38604 -0.33933 -0.13556 0.14217 0.00602 63 6 H 1S -0.03803 0.01884 0.02610 -0.03063 0.02397 64 2S -0.19061 -0.14119 -0.04055 0.18043 0.03991 65 7 H 1S -0.07773 -0.02594 -0.02914 -0.15262 0.02048 66 2S 0.05404 -0.07085 -0.08128 -0.14735 -0.03231 67 8 H 1S -0.05225 0.06372 -0.03059 0.06656 0.06566 68 2S -0.35485 -0.06595 0.02339 0.10170 -0.01206 69 9 H 1S 0.00546 0.26798 0.16904 0.21511 -0.05764 70 2S -0.10158 0.23748 0.19009 0.15838 -0.06192 71 10 H 1S 0.21891 0.09097 0.03168 0.32416 0.12212 72 2S 0.09970 0.09196 -0.03482 0.35372 0.03473 73 11 C 1S -0.04367 0.01947 0.00878 0.00660 0.02590 74 2S -0.29553 -0.19082 0.14089 0.24372 -0.00318 75 2PX -0.11434 0.22000 -0.04689 -0.01636 0.11227 76 2PY -0.06742 0.15056 0.08502 -0.04401 0.05630 77 2PZ 0.04677 -0.05902 0.02097 0.00220 0.03762 78 3S 2.11977 -0.91782 -0.66744 -0.65105 -0.64819 79 3PX -0.43983 0.08793 0.56088 0.08444 0.13343 80 3PY -0.53216 0.14695 -0.33255 0.51021 0.02651 81 3PZ -0.32192 0.67785 0.05531 0.00554 -0.01853 82 4XX 0.12007 0.19513 -0.44972 0.12156 -0.03770 83 4YY -0.11593 -0.08472 0.21039 -0.08919 0.03234 84 4ZZ -0.03268 -0.11512 0.23965 -0.03808 0.02090 85 4XY -0.10201 0.10931 0.11379 -0.33570 0.15271 86 4XZ 0.10019 -0.09080 -0.11876 0.15749 0.12584 87 4YZ 0.04231 -0.37013 0.33502 -0.10633 0.16674 88 12 H 1S -0.22147 0.09824 0.00442 0.07035 0.15597 89 2S -0.22171 0.25941 -0.08721 0.11326 0.05467 90 13 H 1S -0.05561 0.11130 0.05775 -0.01861 0.12680 91 2S -0.01671 0.02654 0.27157 -0.11204 -0.03985 92 14 H 1S -0.13818 0.00618 -0.00304 -0.01450 0.04445 93 2S -0.02258 -0.24546 -0.07342 0.12172 0.05403 94 15 C 1S 0.00176 -0.03688 -0.02385 -0.03625 0.01001 95 2S -0.01926 -0.30032 0.05338 -0.40481 -0.10100 96 2PX -0.01705 0.03022 0.08190 -0.00959 -0.01148 97 2PY 0.03163 -0.07097 -0.16056 -0.00536 0.04380 98 2PZ 0.05419 -0.07976 -0.04811 0.00862 0.01875 99 3S -0.19171 1.74608 0.99791 1.62472 0.21043 100 3PX 0.00012 0.18586 -0.33194 0.15870 0.04954 101 3PY 0.13047 -0.55875 -0.47789 -0.58966 -0.20166 102 3PZ -0.22534 0.32013 0.14084 -0.11766 -0.33676 103 4XX -0.10480 0.10378 -0.10621 -0.03971 -0.09037 104 4YY 0.00777 -0.02675 0.03109 0.06760 0.08239 105 4ZZ 0.09835 -0.09053 0.07018 -0.06627 0.01901 106 4XY 0.04734 -0.02042 0.18078 -0.06873 -0.33688 107 4XZ -0.04268 0.03745 -0.18649 -0.06515 0.08004 108 4YZ 0.20432 -0.25611 -0.06954 0.07310 0.38033 109 16 H 1S -0.01797 -0.08571 -0.02626 -0.07083 0.07136 110 2S -0.02473 -0.12796 0.15548 -0.07235 0.08469 111 17 H 1S 0.02450 -0.12848 -0.18787 -0.13497 0.04641 112 2S 0.09686 -0.19325 -0.19586 -0.10534 0.01436 113 18 H 1S 0.00021 -0.15079 -0.03064 -0.08242 0.05324 114 2S -0.08317 0.09064 0.02213 -0.06832 -0.17772 115 19 Br 1S -0.01213 0.00317 0.01153 0.00885 0.00708 116 2S 0.05804 -0.01517 -0.05369 -0.03929 -0.03378 117 3S -0.01877 0.00444 0.01249 0.00221 0.01016 118 4S -0.25472 0.06893 0.24788 0.19753 0.15260 119 5S -0.02339 -0.02777 -0.14138 -0.08471 -0.25209 120 6S 1.00686 -0.21820 -0.34075 -0.29992 0.12744 121 7PX -0.00927 0.00121 0.01308 0.01325 0.00910 122 7PY 0.00004 0.00402 0.01149 0.01306 0.00662 123 7PZ -0.00194 0.00139 0.00085 0.00018 0.00057 124 8PX 0.03057 -0.00410 -0.04313 -0.04381 -0.02947 125 8PY -0.00023 -0.01325 -0.03791 -0.04312 -0.02174 126 8PZ 0.00618 -0.00435 -0.00297 -0.00058 -0.00189 127 9PX -0.10872 0.00875 0.15638 0.15844 0.07007 128 9PY 0.01264 0.04551 0.13551 0.16226 0.07340 129 9PZ -0.01247 0.00284 0.01325 -0.00706 0.00794 130 10PX -0.04113 0.04429 0.29720 0.31954 0.39169 131 10PY -0.08782 0.01918 0.26295 0.13607 0.11354 132 10PZ -0.04197 0.06044 0.08848 0.13276 -0.01574 133 11XX -0.00127 0.00408 -0.00820 -0.00864 -0.02661 134 11YY -0.00070 -0.00086 -0.00278 0.00378 0.00529 135 11ZZ 0.01121 -0.00587 0.00954 0.01344 0.01669 136 11XY 0.01212 -0.00180 -0.02243 -0.01505 -0.01435 137 11XZ 0.01188 -0.01066 -0.00367 -0.01527 -0.00410 138 11YZ 0.00318 -0.00974 0.00473 0.00300 0.00545 139 12XX -0.51423 0.10695 0.54622 0.53477 0.43955 140 12YY -0.44626 0.13361 0.49303 0.38703 0.16442 141 12ZZ -0.51269 0.14414 0.34024 0.27395 0.06251 142 12XY -0.09832 0.04290 0.24917 0.20436 0.15837 143 12XZ -0.08017 0.07128 0.05327 0.12477 0.02975 144 12YZ -0.02511 0.06772 0.00290 0.00331 -0.03640 145 20 H 1S -0.29488 0.30780 0.10406 0.22179 0.11301 146 2S -0.42730 0.39025 -0.11116 0.08494 -0.26605 116 117 118 119 120 V V V V V Eigenvalues -- 1.88402 1.91210 1.95324 1.97880 1.98800 1 1 C 1S -0.01152 0.01031 0.01177 -0.01102 0.00890 2 2S 0.30604 0.37483 0.18236 0.38975 0.19855 3 2PX 0.12236 -0.01637 -0.13874 -0.04987 -0.02205 4 2PY -0.06372 0.22160 0.20107 0.19281 0.04260 5 2PZ -0.16742 0.02357 0.03186 -0.05822 -0.00947 6 3S -0.19712 -1.44285 -0.82657 -0.20061 -0.59354 7 3PX 0.32245 -0.99692 -0.01742 0.47976 0.12892 8 3PY -0.23584 -0.53825 -0.32637 -0.41148 -0.15868 9 3PZ 0.88033 -0.27016 0.34461 0.70150 0.27026 10 4XX -0.04542 0.37327 0.03215 -0.15476 -0.01117 11 4YY 0.04615 -0.25531 -0.21918 -0.26290 -0.06427 12 4ZZ -0.02328 -0.08872 0.17706 0.39130 0.04639 13 4XY 0.07351 0.31860 0.02311 0.12198 -0.00674 14 4XZ 0.29537 0.24769 -0.19831 -0.03467 -0.01582 15 4YZ -0.10621 0.03113 0.10747 0.17119 0.13062 16 2 C 1S -0.00415 -0.03011 -0.00183 0.01034 -0.01366 17 2S -0.17493 -0.49250 -0.34478 0.03211 -0.00710 18 2PX -0.26202 -0.09126 0.03018 0.02064 0.12120 19 2PY -0.09120 0.02498 -0.09359 0.09508 0.01683 20 2PZ 0.11445 -0.10672 -0.12866 0.02990 0.05224 21 3S 0.55965 1.53829 0.84608 -0.32259 0.40741 22 3PX 0.06536 -0.13166 -0.11457 -0.11994 -0.55367 23 3PY 0.42633 -0.11494 0.05624 -0.08708 0.44432 24 3PZ -0.67352 1.06773 0.64356 -0.42235 -0.51105 25 4XX 0.15657 -0.08179 0.26691 0.09669 -0.26569 26 4YY 0.15399 0.00765 -0.18711 0.02595 0.08202 27 4ZZ -0.31068 0.10243 -0.04819 -0.12316 0.17304 28 4XY 0.11681 0.10432 0.10851 -0.08877 0.15453 29 4XZ 0.46087 0.08878 -0.18971 0.04458 -0.25134 30 4YZ 0.03736 0.15575 -0.01039 -0.09906 -0.14944 31 3 H 1S -0.13503 0.01257 0.15941 -0.00214 -0.26170 32 2S -0.34108 0.24148 0.06499 -0.04524 -0.26943 33 4 C 1S 0.00074 0.01614 -0.02052 0.00867 -0.00707 34 2S 0.10626 0.04783 0.40391 -0.39425 0.05014 35 2PX 0.01170 -0.01231 0.00097 -0.04279 -0.04818 36 2PY -0.04533 -0.04377 -0.03100 -0.00493 -0.01659 37 2PZ 0.07108 -0.01320 0.17834 -0.15532 0.06040 38 3S -0.00033 -0.56197 -0.29213 0.49205 0.27025 39 3PX 0.08354 0.51702 0.01573 0.13423 0.98945 40 3PY 0.03780 0.04880 -0.16079 0.21697 0.33546 41 3PZ -0.01466 -0.24023 -0.57694 0.59263 -0.04141 42 4XX 0.04052 0.03575 0.38609 -0.28329 0.13629 43 4YY 0.07600 -0.03497 -0.04512 0.05235 -0.09610 44 4ZZ -0.11614 0.02570 -0.35773 0.26875 -0.04087 45 4XY -0.05664 -0.04658 0.27746 -0.11498 -0.31977 46 4XZ 0.00805 0.02562 -0.14477 0.10057 -0.02271 47 4YZ 0.20851 -0.03897 0.07452 -0.02174 0.17705 48 5 C 1S -0.01388 0.00574 -0.01175 0.02265 -0.01075 49 2S 0.04765 0.04033 0.30730 0.03780 -0.01786 50 2PX -0.00192 0.01788 -0.04903 0.00982 0.02987 51 2PY 0.02023 0.04802 0.12587 -0.02518 0.00034 52 2PZ -0.06436 -0.00779 -0.14926 0.10192 -0.04732 53 3S 0.09808 0.08701 0.01249 -0.66898 0.14375 54 3PX -0.13530 -0.32016 0.11694 -0.00665 -0.73275 55 3PY 0.01815 -0.28465 -0.06564 -0.30625 -0.13717 56 3PZ 0.11336 -0.11975 0.18203 -0.14039 0.20215 57 4XX 0.20906 0.08971 0.21902 -0.28503 0.37461 58 4YY -0.01475 -0.14363 0.08766 -0.06525 -0.22408 59 4ZZ -0.19931 0.06531 -0.30109 0.33950 -0.15557 60 4XY -0.11256 -0.28390 0.20676 -0.10415 -0.46464 61 4XZ 0.02090 0.10512 -0.11373 0.03111 0.05584 62 4YZ 0.07303 0.06092 0.20537 -0.09172 0.12438 63 6 H 1S -0.04829 0.10631 -0.17386 0.20467 0.14598 64 2S 0.03888 0.18057 0.02792 0.15287 0.12659 65 7 H 1S -0.05784 -0.04526 -0.04240 0.04162 -0.05161 66 2S 0.04862 -0.10171 -0.03226 -0.07036 0.06194 67 8 H 1S -0.10230 0.01032 -0.10004 0.15279 -0.24493 68 2S -0.07263 -0.14624 0.06301 0.02863 -0.30225 69 9 H 1S -0.02700 -0.08659 -0.21713 0.12659 -0.31350 70 2S -0.05120 -0.09582 -0.00437 -0.00427 -0.24491 71 10 H 1S 0.01126 0.19325 -0.25447 0.11179 0.28160 72 2S 0.01484 0.08271 0.01324 0.12627 0.21569 73 11 C 1S 0.02440 0.00276 0.00348 0.00149 0.00308 74 2S -0.12052 -0.07498 -0.07525 0.00284 0.15877 75 2PX 0.10223 0.08489 0.06118 -0.01811 -0.02899 76 2PY 0.09512 0.02724 0.02552 -0.04035 -0.06025 77 2PZ 0.01864 0.01780 0.01496 -0.00523 -0.03636 78 3S -0.23250 -0.26823 -0.14115 0.21847 -0.14470 79 3PX -0.05228 -0.05450 -0.02458 -0.16201 0.17097 80 3PY -0.21627 0.31593 0.06307 0.18991 -0.15278 81 3PZ 0.13804 -0.28390 -0.03591 0.12843 0.41353 82 4XX 0.08692 0.01769 0.18896 0.09394 -0.22565 83 4YY 0.06216 0.05986 -0.10640 -0.03272 -0.05448 84 4ZZ -0.14100 -0.09684 -0.09686 -0.04339 0.29203 85 4XY 0.37915 -0.12460 0.01235 -0.05566 0.18645 86 4XZ 0.03840 0.21130 0.13708 0.06953 -0.37364 87 4YZ 0.11638 0.35784 -0.08733 -0.19112 -0.23405 88 12 H 1S 0.13572 0.04179 0.06464 0.08113 -0.03392 89 2S -0.01816 0.00407 0.03743 0.05460 0.04176 90 13 H 1S 0.12184 -0.03870 0.05446 -0.05981 0.11688 91 2S 0.09847 -0.16990 -0.06445 -0.12040 0.08728 92 14 H 1S 0.16267 0.09599 0.00146 -0.02465 -0.18502 93 2S -0.11486 0.19434 0.01490 -0.07618 -0.09875 94 15 C 1S -0.00024 -0.02643 -0.01468 -0.02020 -0.00338 95 2S 0.02490 0.04107 0.07001 0.16046 0.02908 96 2PX 0.04670 0.06597 0.02724 0.04076 0.00252 97 2PY -0.01280 -0.13561 -0.09303 -0.14625 -0.05809 98 2PZ 0.01850 -0.01785 0.00321 0.00962 -0.02301 99 3S 0.20158 0.61430 0.38412 0.37729 0.24432 100 3PX -0.23903 0.29588 0.01315 -0.17513 -0.05903 101 3PY -0.22698 0.08735 -0.02329 0.01104 -0.04432 102 3PZ -0.22362 0.30444 -0.19075 -0.53097 -0.08776 103 4XX -0.28281 0.45538 0.01380 -0.23986 -0.06423 104 4YY 0.19846 -0.40856 -0.27580 -0.29041 -0.07613 105 4ZZ 0.08629 -0.03597 0.26428 0.51305 0.14733 106 4XY 0.20950 0.05948 0.00095 0.18390 -0.04615 107 4XZ -0.20321 0.18685 0.02533 -0.07419 -0.00107 108 4YZ 0.09368 -0.10105 0.27063 0.30047 0.02115 109 16 H 1S 0.03391 -0.27767 -0.06329 0.00655 0.06021 110 2S 0.15581 -0.07236 0.02300 0.07182 -0.00674 111 17 H 1S -0.01971 -0.13027 -0.08000 -0.05312 -0.02311 112 2S -0.05056 -0.06188 0.03874 0.06657 -0.01641 113 18 H 1S 0.00604 -0.04681 -0.15457 -0.32082 -0.10323 114 2S -0.06349 0.08305 -0.04428 -0.14238 -0.04989 115 19 Br 1S 0.00097 -0.00892 0.00102 0.00278 0.00115 116 2S -0.00518 0.03609 -0.00355 -0.01200 -0.00909 117 3S 0.00315 0.00668 -0.00240 -0.00072 0.01270 118 4S 0.02096 -0.19413 0.02203 0.06506 0.02360 119 5S -0.04806 0.07213 -0.05837 0.08089 -0.16428 120 6S 0.12793 0.46798 0.05156 -0.34000 0.33508 121 7PX 0.00115 -0.01276 0.00145 0.00485 -0.00121 122 7PY 0.00355 -0.00778 0.00321 0.00402 0.00180 123 7PZ -0.00004 -0.00237 -0.00051 0.00029 -0.00042 124 8PX -0.00395 0.04127 -0.00458 -0.01621 0.00418 125 8PY -0.01187 0.02481 -0.01049 -0.01316 -0.00600 126 8PZ -0.00010 0.00764 0.00161 -0.00105 0.00144 127 9PX 0.01635 -0.12316 0.00520 0.07281 -0.03207 128 9PY 0.05116 -0.05829 0.03244 0.04081 0.02378 129 9PZ 0.01640 -0.01989 -0.00274 0.01152 -0.00975 130 10PX 0.12646 -0.16366 0.06632 -0.01070 0.16710 131 10PY 0.04717 -0.17561 0.04248 0.11854 0.04544 132 10PZ -0.09872 -0.06412 -0.01977 -0.05570 0.03222 133 11XX -0.00516 -0.00405 -0.00146 0.00985 -0.01517 134 11YY -0.00026 -0.00593 -0.00079 -0.00859 -0.00608 135 11ZZ 0.00192 -0.01806 0.00852 0.00317 0.00167 136 11XY -0.00336 0.03122 -0.00536 -0.01130 0.00094 137 11XZ 0.01240 0.00484 0.00187 0.00680 -0.00367 138 11YZ 0.00624 0.00581 0.00389 0.00095 -0.00366 139 12XX 0.07603 -0.44611 0.05385 0.13412 0.03217 140 12YY 0.03839 -0.39611 0.05688 0.25363 -0.02070 141 12ZZ -0.01089 -0.30665 -0.01777 0.14202 -0.08394 142 12XY 0.05572 -0.22346 0.05491 0.10605 0.01774 143 12XZ -0.08662 -0.04677 -0.01545 -0.05034 0.02302 144 12YZ -0.04423 -0.04658 -0.02099 -0.00701 0.02345 145 20 H 1S -0.30269 0.19373 -0.04241 -0.40156 0.04143 146 2S -0.28640 0.26778 -0.10187 -0.08820 -0.06609 121 122 123 124 125 V V V V V Eigenvalues -- 2.03303 2.08243 2.10094 2.12858 2.14875 1 1 C 1S 0.00526 -0.01686 0.02767 0.01400 0.01015 2 2S 0.27103 -0.15120 0.14920 -0.04598 -0.03674 3 2PX 0.04518 0.03846 -0.01641 -0.03712 0.00570 4 2PY 0.08861 -0.03987 -0.07231 -0.04224 -0.04173 5 2PZ -0.12064 0.00069 -0.02998 -0.03374 0.04230 6 3S -0.49958 0.97090 -1.20036 -0.31098 -0.19600 7 3PX -0.30606 0.44797 -0.47316 -0.02710 -0.14539 8 3PY -0.76498 -0.05407 0.20836 -0.28455 0.05374 9 3PZ 1.15535 -0.08967 0.56824 0.11440 0.09134 10 4XX 0.25701 0.04144 -0.33104 0.06244 0.11916 11 4YY -0.16218 -0.12078 0.12033 0.11636 -0.23833 12 4ZZ -0.09490 0.07106 0.23707 -0.17516 0.08871 13 4XY -0.11310 -0.15433 0.03137 0.08881 -0.45865 14 4XZ 0.54980 -0.03051 0.16962 -0.01145 -0.08362 15 4YZ 0.06452 -0.25386 0.17610 0.36846 0.02421 16 2 C 1S -0.04125 -0.01333 -0.06326 0.00164 0.03937 17 2S 0.19150 0.25854 -0.31117 0.02553 -0.42152 18 2PX 0.02793 0.05017 -0.02249 0.03856 -0.04910 19 2PY 0.06752 -0.10310 0.11955 0.01476 0.07811 20 2PZ 0.22215 0.02012 0.02079 -0.05394 -0.06531 21 3S 0.93439 -0.31253 2.40799 -0.28763 0.21102 22 3PX -0.77791 0.48955 0.18888 -0.21614 0.08215 23 3PY 0.54773 -0.03973 -0.42113 0.53814 -0.04784 24 3PZ -1.14321 -0.74930 1.04073 -0.00111 0.29045 25 4XX -0.06848 0.20075 -0.08470 -0.03335 0.20427 26 4YY -0.11691 -0.34374 0.06501 -0.21151 0.17390 27 4ZZ 0.13072 0.10668 0.00030 0.24728 -0.28416 28 4XY -0.19515 -0.21523 -0.19965 -0.05943 -0.10357 29 4XZ 0.16277 0.26614 0.11377 0.06701 -0.16008 30 4YZ -0.15569 -0.14780 0.09055 0.34746 0.19225 31 3 H 1S -0.58848 -0.30795 0.02476 -0.10317 0.34493 32 2S -0.45994 -0.07138 0.23228 -0.04512 -0.10274 33 4 C 1S -0.00202 -0.01163 0.02420 -0.02662 0.01005 34 2S 0.13411 0.14632 0.16746 0.09665 -0.01360 35 2PX 0.01067 -0.08636 -0.00582 0.02602 -0.00127 36 2PY 0.06350 0.05441 -0.07083 -0.00056 -0.06914 37 2PZ 0.02094 -0.02309 0.03617 0.06756 0.03664 38 3S 0.06980 -0.09336 -1.12450 0.52855 -0.27537 39 3PX -0.16896 0.07575 0.07301 -0.21361 -0.05279 40 3PY -0.20181 -0.17510 -0.61871 0.40872 0.23205 41 3PZ 0.29290 0.27887 -0.55193 0.34576 -0.11508 42 4XX -0.08881 0.28898 0.33444 -0.17725 -0.20402 43 4YY 0.11710 -0.41631 -0.02613 -0.03666 0.29350 44 4ZZ -0.03457 0.11327 -0.31817 0.17392 -0.11837 45 4XY 0.23512 -0.08613 -0.07974 -0.01112 -0.29175 46 4XZ -0.03543 0.19881 0.21146 -0.06268 0.10084 47 4YZ 0.02104 0.20618 -0.30700 0.28121 0.00973 48 5 C 1S -0.00985 -0.00072 -0.00036 0.00361 -0.00255 49 2S -0.04345 0.04656 0.04001 0.02613 -0.07841 50 2PX 0.01018 -0.05104 -0.04019 0.00194 -0.02166 51 2PY -0.02042 -0.03214 0.04871 -0.05945 -0.00304 52 2PZ -0.01774 -0.00699 0.00479 -0.02708 0.01511 53 3S 0.02491 -0.23866 0.20773 -0.18050 0.28526 54 3PX 0.21273 -0.24906 -0.21787 0.18384 -0.12201 55 3PY 0.27924 -0.16230 0.28666 -0.40465 -0.02509 56 3PZ 0.20817 0.07304 -0.00873 0.01364 -0.14164 57 4XX -0.03894 0.03102 0.37836 -0.26016 0.08648 58 4YY 0.13257 -0.12881 -0.18259 0.31933 0.00400 59 4ZZ -0.10959 0.08684 -0.20345 -0.02990 -0.07609 60 4XY 0.27950 -0.30663 -0.01825 -0.13303 -0.12686 61 4XZ -0.01751 -0.29165 -0.02679 -0.18640 -0.07882 62 4YZ -0.01971 0.09033 -0.30360 0.36248 -0.12334 63 6 H 1S -0.18401 0.27244 -0.01233 0.13505 0.09997 64 2S -0.13027 0.09751 0.07221 -0.02363 0.01655 65 7 H 1S 0.04224 -0.05615 0.21275 -0.37018 -0.04022 66 2S 0.08818 -0.01270 0.01424 -0.02681 -0.01104 67 8 H 1S 0.03348 -0.23447 -0.22807 0.09741 -0.10328 68 2S -0.02781 -0.02691 0.03805 -0.00101 -0.01058 69 9 H 1S 0.11079 -0.04283 0.08734 0.01818 0.17629 70 2S 0.11323 0.05046 -0.07861 0.15146 -0.02373 71 10 H 1S -0.12439 -0.18707 -0.03120 -0.05108 0.15065 72 2S -0.00128 0.15939 -0.12047 0.12165 -0.00198 73 11 C 1S -0.01791 0.00666 0.00805 -0.00026 0.00320 74 2S 0.07077 0.11696 0.02735 -0.01980 -0.07567 75 2PX -0.07607 -0.06412 0.04208 0.01546 -0.00246 76 2PY -0.04142 0.05775 0.04097 0.01139 0.04155 77 2PZ -0.02019 -0.03165 -0.02325 -0.06246 0.00385 78 3S 0.35254 -0.27739 -0.59870 0.02573 0.00145 79 3PX 0.05531 -0.04493 0.34405 0.16490 -0.04087 80 3PY -0.17332 0.24145 0.43970 -0.05859 0.05167 81 3PZ 0.50318 0.22352 -0.24371 -0.27216 -0.18400 82 4XX -0.34492 0.10040 -0.13380 0.10784 0.10315 83 4YY 0.09424 0.19748 0.18883 0.14523 0.17950 84 4ZZ 0.21321 -0.28453 -0.01768 -0.24265 -0.27178 85 4XY 0.01222 -0.25826 -0.45585 -0.14970 0.19835 86 4XZ -0.16116 0.14069 0.02201 -0.29533 -0.01498 87 4YZ -0.20829 -0.31141 0.22929 0.25781 -0.00109 88 12 H 1S 0.04704 0.16565 -0.12668 -0.29459 0.04251 89 2S 0.06243 0.03632 0.03384 -0.04654 -0.04277 90 13 H 1S -0.04841 -0.30153 -0.15856 -0.05237 -0.06419 91 2S -0.00669 0.10637 -0.11099 -0.03381 -0.08220 92 14 H 1S -0.23542 0.10805 0.14664 0.29666 0.20723 93 2S -0.14977 -0.09187 0.03342 0.03967 0.00007 94 15 C 1S -0.01080 0.00474 -0.00522 -0.00277 0.00085 95 2S -0.00164 0.07570 -0.06116 -0.04725 0.08836 96 2PX 0.07248 0.02133 -0.01837 0.02602 0.04936 97 2PY -0.05638 -0.01449 0.00257 0.00778 0.00399 98 2PZ -0.00956 0.01055 -0.02945 -0.05231 -0.01640 99 3S 0.62325 -0.19097 0.14822 0.25790 -0.19783 100 3PX 0.31303 -0.00718 0.06300 -0.07259 0.50357 101 3PY -0.08882 0.08997 -0.16754 -0.25840 0.09574 102 3PZ -0.32191 0.16297 -0.40546 -0.28311 -0.09275 103 4XX 0.07629 0.11190 -0.30663 -0.38022 0.06189 104 4YY -0.10651 0.08636 0.05667 0.12988 0.07508 105 4ZZ 0.02458 -0.20481 0.23617 0.24018 -0.17404 106 4XY -0.04711 0.05837 -0.20911 -0.15733 -0.07095 107 4XZ 0.34401 0.04476 0.04304 0.13472 0.54720 108 4YZ 0.22217 -0.05437 0.01651 0.03332 0.16989 109 16 H 1S -0.21457 -0.05849 0.16371 0.13430 -0.31010 110 2S 0.00074 -0.08325 0.07830 0.14736 -0.00638 111 17 H 1S 0.17668 0.03470 0.11381 0.18612 0.40917 112 2S 0.03197 -0.01365 0.04344 -0.04451 0.09024 113 18 H 1S -0.09442 0.15190 -0.24608 -0.24547 0.00994 114 2S -0.11091 0.04687 -0.06066 -0.05966 0.05629 115 19 Br 1S -0.00257 0.00333 0.00113 -0.00140 0.00233 116 2S 0.01213 -0.01495 -0.00746 0.00481 -0.00699 117 3S -0.00407 0.00227 0.00743 0.00316 -0.00860 118 4S -0.05257 0.07218 0.02638 -0.02891 0.04958 119 5S 0.21226 -0.00249 -0.09405 0.16556 -0.17684 120 6S -0.30005 -0.27544 0.15626 -0.24121 0.14128 121 7PX -0.00116 0.00414 0.00092 -0.00206 0.00512 122 7PY -0.00175 0.00049 0.00171 -0.00154 0.00049 123 7PZ -0.00293 0.00098 0.00080 -0.00179 0.00165 124 8PX 0.00319 -0.01318 -0.00298 0.00617 -0.01600 125 8PY 0.00535 -0.00134 -0.00561 0.00483 -0.00112 126 8PZ 0.00960 -0.00325 -0.00252 0.00586 -0.00523 127 9PX 0.02372 0.03289 -0.00100 0.00965 0.01744 128 9PY -0.00487 -0.01064 0.01997 -0.00482 -0.02639 129 9PZ -0.02694 0.01396 0.00768 -0.02012 0.01066 130 10PX -0.21213 -0.00426 0.15751 -0.13538 0.10280 131 10PY -0.03321 0.08203 0.00466 -0.04044 0.12462 132 10PZ -0.12166 -0.01187 -0.03442 -0.00127 0.00219 133 11XX 0.01038 -0.00450 -0.00954 0.00972 -0.00515 134 11YY -0.00653 0.00046 -0.00147 -0.00604 0.00873 135 11ZZ -0.00331 0.00686 -0.00078 -0.01280 0.01677 136 11XY 0.01109 -0.00769 -0.00467 0.00395 -0.01253 137 11XZ 0.00580 0.00342 -0.00124 0.00131 -0.00487 138 11YZ 0.00801 -0.00024 -0.00271 0.00079 -0.00243 139 12XX -0.09848 0.16660 0.08382 -0.08259 0.12120 140 12YY 0.03974 0.15506 -0.01213 0.01821 0.03728 141 12ZZ -0.01301 0.10797 -0.02055 0.05934 -0.02336 142 12XY -0.06278 0.04982 0.04707 -0.03166 0.08729 143 12XZ -0.07704 -0.01801 0.00199 -0.01728 0.02983 144 12YZ -0.07307 0.00600 0.00473 -0.00982 0.01607 145 20 H 1S -0.23053 -0.22661 -0.05857 0.17717 -0.04572 146 2S -0.40095 -0.00506 -0.12105 0.00062 -0.01934 126 127 128 129 130 V V V V V Eigenvalues -- 2.22515 2.28900 2.30528 2.32392 2.33643 1 1 C 1S -0.01901 0.00995 -0.01199 0.00940 -0.00458 2 2S 0.31710 0.14880 -0.04048 0.05349 0.02505 3 2PX -0.00504 -0.07013 -0.00298 -0.02362 -0.01494 4 2PY 0.03033 0.07482 0.01499 0.01717 0.01401 5 2PZ -0.02493 0.04051 -0.02491 0.03031 -0.02953 6 3S -0.25098 -0.77032 0.34257 -0.56653 -0.00196 7 3PX 0.33234 -0.10670 0.27772 -0.11796 0.18253 8 3PY 0.03847 -0.10330 0.16024 -0.06567 0.20659 9 3PZ 0.42392 0.43465 0.02304 0.02824 0.03370 10 4XX -0.36189 -0.17680 0.01227 -0.24191 -0.07649 11 4YY -0.26188 0.04095 -0.06953 0.06809 0.15427 12 4ZZ 0.49834 0.10839 0.04756 0.18602 -0.09457 13 4XY -0.42611 0.01760 -0.06203 0.07445 0.17522 14 4XZ 0.08259 0.18688 -0.02805 0.06220 -0.21118 15 4YZ -0.37875 0.13179 -0.22243 -0.17638 0.03147 16 2 C 1S 0.01052 -0.04784 0.00934 -0.03007 -0.02066 17 2S 0.16442 -0.03182 0.07948 0.07890 -0.22347 18 2PX -0.01817 0.05872 0.01887 -0.01240 0.07108 19 2PY -0.04488 0.02743 -0.02868 -0.06279 -0.04788 20 2PZ -0.00774 0.06180 0.00129 0.01992 -0.02592 21 3S -0.51030 1.14243 -0.29718 0.42003 1.05403 22 3PX -0.26061 -0.25330 -0.16441 0.20822 0.24939 23 3PY 0.37429 0.20517 -0.27892 0.08313 -0.26548 24 3PZ -0.13919 0.36488 -0.26336 0.67889 -0.07254 25 4XX -0.16643 0.07116 -0.10229 0.01153 0.00093 26 4YY -0.07182 0.04319 0.03805 0.08278 0.01929 27 4ZZ 0.22998 -0.21153 0.06897 -0.16446 0.04184 28 4XY 0.01987 0.03616 0.04822 -0.02163 -0.01691 29 4XZ 0.12900 -0.14915 -0.00417 -0.02706 0.04147 30 4YZ 0.03100 -0.01289 -0.11194 0.07314 -0.13422 31 3 H 1S -0.14279 0.03783 -0.05657 0.21393 -0.14971 32 2S 0.02017 -0.00255 -0.08249 0.18122 -0.04475 33 4 C 1S -0.01452 0.01091 -0.00548 0.00895 0.01891 34 2S -0.05536 0.10881 0.05772 -0.06316 0.08898 35 2PX 0.01225 0.00971 0.02737 0.02288 -0.01080 36 2PY 0.04676 -0.00928 0.02581 -0.09250 0.00297 37 2PZ 0.01761 0.00631 0.01939 0.01225 -0.06438 38 3S 0.68146 -0.39506 -0.07287 -0.00969 -0.73567 39 3PX -0.05931 0.30910 0.64010 -0.00295 0.06465 40 3PY 0.12433 -0.01318 0.02066 0.04056 -0.37337 41 3PZ 0.14918 -0.32747 -0.05842 -0.38859 0.02724 42 4XX -0.04341 0.10668 0.03919 0.34838 0.17985 43 4YY -0.00892 -0.07799 -0.17374 -0.18927 -0.23045 44 4ZZ 0.05640 -0.04451 0.09093 -0.10959 0.06987 45 4XY -0.00153 -0.08300 -0.27344 0.02661 -0.02801 46 4XZ -0.06828 -0.28458 -0.51027 -0.07012 0.19962 47 4YZ 0.06292 -0.18746 -0.13916 -0.14851 0.12775 48 5 C 1S 0.00340 -0.00429 -0.00118 -0.00111 -0.00288 49 2S 0.07792 -0.09009 -0.04740 0.06500 -0.01126 50 2PX 0.00708 0.02483 0.09055 0.01653 0.04034 51 2PY 0.01513 -0.02049 0.00848 0.00906 0.03423 52 2PZ -0.00008 -0.02318 0.01169 -0.07373 0.00083 53 3S -0.26169 0.36845 0.04320 0.19988 0.03034 54 3PX 0.10964 -0.12041 -0.13226 0.09841 0.07179 55 3PY -0.08989 0.00792 0.06921 -0.39044 0.27539 56 3PZ 0.12120 -0.15411 0.04270 -0.21832 0.02307 57 4XX -0.01247 -0.17129 -0.02939 -0.43580 0.15179 58 4YY -0.01468 0.30833 0.11905 0.63937 -0.29179 59 4ZZ 0.01439 -0.11748 -0.08583 -0.21814 0.13427 60 4XY 0.10523 -0.11095 0.21761 -0.37621 0.28368 61 4XZ 0.03845 0.01290 0.35798 0.13778 0.53885 62 4YZ 0.10148 -0.08813 0.09368 0.01726 0.10782 63 6 H 1S -0.06430 0.07393 -0.30335 0.22938 -0.43421 64 2S -0.00568 0.03113 0.20330 -0.03161 0.11730 65 7 H 1S 0.02498 -0.20756 0.01765 -0.52653 0.27771 66 2S -0.00946 0.02887 0.02375 -0.04613 -0.01442 67 8 H 1S 0.06622 0.09806 0.24320 0.36615 0.17732 68 2S -0.02190 -0.09511 -0.20589 -0.09338 -0.03759 69 9 H 1S -0.04475 -0.21646 -0.45354 -0.17702 0.05119 70 2S -0.02722 -0.06707 -0.05106 -0.05784 0.00010 71 10 H 1S -0.02634 0.23750 0.46628 -0.03875 -0.07379 72 2S -0.01572 -0.04877 -0.02254 -0.08978 0.09289 73 11 C 1S -0.00000 0.01185 -0.00002 0.01027 0.01163 74 2S -0.06023 0.04530 0.00349 0.00334 0.23239 75 2PX 0.01533 0.03889 -0.05356 0.03222 -0.02483 76 2PY -0.05945 0.04543 -0.00437 0.02008 -0.01525 77 2PZ -0.04630 -0.04202 -0.02640 0.05192 -0.01315 78 3S 0.24356 -0.36459 0.28538 -0.39394 -0.57960 79 3PX 0.22650 0.28616 -0.29406 0.24766 0.32778 80 3PY -0.33908 0.12588 0.33699 0.01728 0.14210 81 3PZ -0.22008 -0.16089 -0.04722 0.00454 -0.12798 82 4XX 0.33763 0.02317 -0.14789 -0.13748 0.19240 83 4YY -0.33975 0.27888 0.60309 -0.24780 -0.09556 84 4ZZ 0.03679 -0.27611 -0.43777 0.42233 -0.13410 85 4XY -0.01033 -0.23459 0.03287 -0.05719 -0.12435 86 4XZ -0.34785 -0.42596 0.12857 0.18148 -0.27822 87 4YZ 0.37163 0.03669 -0.13591 -0.01664 0.08928 88 12 H 1S -0.46266 -0.23390 0.27311 0.05697 -0.22133 89 2S -0.04269 0.00656 -0.04032 -0.06207 0.02657 90 13 H 1S 0.34759 -0.17692 -0.47731 0.19147 0.11283 91 2S -0.05461 0.07078 0.00291 -0.06012 -0.05697 92 14 H 1S 0.15932 0.33933 0.25573 -0.29130 0.24370 93 2S -0.06944 -0.07871 -0.10856 0.14447 -0.02496 94 15 C 1S 0.00314 -0.00162 0.00535 -0.00214 0.00343 95 2S 0.10146 0.04946 0.10212 -0.03316 -0.00878 96 2PX -0.01874 0.02498 0.00617 0.01884 0.02124 97 2PY -0.03035 -0.02001 -0.01511 -0.00323 0.04441 98 2PZ 0.01920 0.07610 -0.04377 -0.00543 0.00225 99 3S -0.09886 0.14402 -0.26210 0.17389 -0.14536 100 3PX -0.04878 -0.05780 -0.18650 0.26417 0.24115 101 3PY 0.05966 -0.04822 0.10628 -0.00060 0.08212 102 3PZ -0.11790 0.19406 -0.07941 -0.10991 -0.07027 103 4XX 0.18279 0.40431 -0.20063 -0.15275 -0.08986 104 4YY -0.25109 0.01958 -0.09724 0.15084 0.21847 105 4ZZ 0.06041 -0.44428 0.28738 0.00737 -0.12099 106 4XY -0.10829 0.20327 -0.09611 0.25648 0.51264 107 4XZ 0.01066 -0.36087 0.09862 0.39822 0.40816 108 4YZ -0.20624 0.44523 -0.29317 -0.10666 0.17236 109 16 H 1S 0.06028 -0.22602 0.20161 -0.23577 -0.45379 110 2S 0.05652 0.11402 -0.05928 0.01997 0.15527 111 17 H 1S -0.05656 -0.31175 0.09235 0.33190 0.36621 112 2S 0.04251 -0.00230 -0.05285 -0.02326 -0.01402 113 18 H 1S -0.06907 0.50318 -0.25577 -0.12130 0.04781 114 2S -0.02738 -0.12193 0.07702 0.00105 -0.01981 115 19 Br 1S 0.00476 0.00018 -0.00014 0.00057 0.00011 116 2S -0.01640 -0.00049 -0.00061 -0.00239 -0.00032 117 3S -0.01337 -0.00031 0.00398 0.00043 0.00035 118 4S 0.11119 0.00203 -0.00534 0.01010 -0.00059 119 5S -0.14178 -0.11298 -0.21912 -0.14585 -0.13305 120 6S -0.08008 0.26796 0.54563 0.26942 0.35688 121 7PX 0.01063 -0.00022 -0.00183 0.00002 0.00065 122 7PY 0.00702 0.00234 0.00202 0.00190 0.00144 123 7PZ 0.00326 0.00153 -0.00045 0.00039 -0.00093 124 8PX -0.03404 0.00079 0.00651 0.00022 -0.00222 125 8PY -0.02247 -0.00770 -0.00664 -0.00600 -0.00454 126 8PZ -0.01046 -0.00503 0.00148 -0.00126 0.00301 127 9PX 0.07716 -0.01232 -0.05143 -0.01909 0.00887 128 9PY 0.04661 0.02633 0.02523 0.00749 0.00533 129 9PZ 0.02865 0.02207 -0.00790 0.00445 -0.01173 130 10PX 0.18820 0.11651 0.19504 0.09941 0.09267 131 10PY 0.17207 0.03119 0.01450 0.05024 0.09757 132 10PZ 0.00159 -0.05644 0.04110 -0.00927 0.05239 133 11XX -0.00483 -0.00123 -0.01495 -0.00209 0.00360 134 11YY 0.00799 -0.00207 0.00104 -0.00325 -0.00632 135 11ZZ 0.02669 0.00521 0.00752 0.00699 0.00398 136 11XY -0.02373 -0.00124 0.00005 -0.00441 -0.00346 137 11XZ -0.00596 0.00041 -0.00119 0.00254 0.00051 138 11YZ -0.00601 0.00270 -0.00374 -0.00327 -0.00059 139 12XX 0.31520 -0.00765 -0.02048 -0.01029 -0.05052 140 12YY 0.22314 -0.01107 -0.11589 -0.00884 -0.00256 141 12ZZ 0.07795 -0.07369 -0.15829 -0.07710 -0.07246 142 12XY 0.19090 0.02813 0.01183 0.03744 0.03812 143 12XZ 0.04133 -0.00882 0.01407 -0.01436 0.00730 144 12YZ 0.04106 -0.01899 0.02681 0.01944 0.01046 145 20 H 1S -0.52767 -0.12426 -0.10870 -0.15463 0.11427 146 2S 0.09673 -0.06516 0.00444 0.17326 -0.07935 131 132 133 134 135 V V V V V Eigenvalues -- 2.35315 2.40072 2.46416 2.54320 2.61311 1 1 C 1S 0.01798 0.02647 0.03400 0.04829 0.04441 2 2S 0.37653 0.01968 0.06950 0.05401 -0.02712 3 2PX 0.01043 -0.04351 0.06880 -0.08883 0.00627 4 2PY -0.02662 -0.05751 -0.11242 -0.02181 -0.13152 5 2PZ -0.03577 0.03002 0.00863 0.09259 0.02710 6 3S -1.26022 -0.66072 -0.95138 -1.30951 -1.06784 7 3PX -0.28934 0.14621 -0.15864 -0.53821 0.19104 8 3PY 0.33016 -0.42350 -0.65588 0.02137 -0.86998 9 3PZ 0.39766 0.14350 0.13982 0.44590 0.17883 10 4XX -0.06898 -0.28860 0.39204 -0.06098 0.04423 11 4YY 0.09401 -0.09172 -0.26886 0.00224 -0.43437 12 4ZZ -0.10828 0.43086 -0.12122 0.17005 0.50357 13 4XY 0.17732 0.02240 0.07462 0.13215 0.27188 14 4XZ -0.01539 -0.01244 0.12617 0.42483 0.05031 15 4YZ -0.08664 0.17937 0.13712 -0.24623 0.02018 16 2 C 1S -0.02634 0.01221 -0.01362 -0.09490 0.01441 17 2S -0.28970 -0.06742 -0.12410 -0.09136 -0.00192 18 2PX -0.02789 -0.00215 -0.01324 0.00134 -0.00672 19 2PY -0.02855 0.05999 0.05777 0.02252 -0.07384 20 2PZ -0.01431 -0.02948 0.00203 0.11010 -0.02255 21 3S 1.38866 -0.27614 0.76590 2.21935 -0.26620 22 3PX -0.57484 -0.03891 0.21081 0.08066 -0.56548 23 3PY -0.50777 0.71878 -0.09160 -0.04852 -0.00254 24 3PZ 0.31960 0.21535 0.10388 0.75790 -0.09710 25 4XX -0.03969 -0.08694 0.42017 0.30438 -0.34643 26 4YY 0.07734 -0.23486 -0.18054 0.18911 0.13179 27 4ZZ 0.01811 0.37778 -0.25778 -0.66669 0.23856 28 4XY -0.02232 -0.04289 -0.30523 0.21801 -0.03487 29 4XZ -0.01272 0.11335 0.13945 -0.41204 -0.19735 30 4YZ -0.11266 0.38953 0.02195 0.45761 0.06377 31 3 H 1S -0.10333 -0.07288 0.04692 0.44372 -0.05581 32 2S 0.01066 0.15540 -0.03377 -0.04589 -0.11960 33 4 C 1S 0.02599 -0.04840 0.03154 0.01440 0.05742 34 2S 0.06967 -0.12232 -0.01952 -0.04498 0.04153 35 2PX 0.02982 0.00081 -0.02665 0.03701 -0.03008 36 2PY -0.02121 0.00527 0.02178 -0.15894 0.06731 37 2PZ -0.05762 0.11954 -0.09102 0.02591 -0.19004 38 3S -0.88842 1.42198 -0.68324 -0.43688 -1.04948 39 3PX 0.42106 0.26643 0.22323 0.07610 -0.01539 40 3PY -0.27565 0.40655 0.01816 -0.23421 0.29383 41 3PZ -0.19514 0.48941 -0.29903 0.15660 -0.58386 42 4XX 0.01509 -0.27307 0.28071 0.00775 0.35683 43 4YY -0.12001 0.02405 -0.10358 -0.33615 0.10532 44 4ZZ 0.14378 0.19850 -0.07895 0.40255 -0.33440 45 4XY 0.06636 -0.31339 -0.40819 0.19585 0.35250 46 4XZ -0.65154 -0.18418 -0.33145 0.05414 -0.10527 47 4YZ -0.13232 -0.01621 0.11914 0.15062 0.50518 48 5 C 1S -0.00565 0.02684 -0.01662 0.01885 -0.05221 49 2S -0.01559 0.18018 0.01750 0.02341 0.08866 50 2PX -0.04536 0.03462 0.01731 0.00037 -0.05705 51 2PY 0.01993 -0.00384 0.07668 -0.00355 0.13325 52 2PZ -0.01482 0.09068 -0.08539 0.04673 -0.22831 53 3S 0.20053 -0.94274 0.41674 -0.29849 0.99487 54 3PX -0.34173 0.00731 -0.12154 0.04123 -0.10584 55 3PY 0.11877 -0.34241 0.06574 -0.16585 0.15428 56 3PZ -0.04047 0.38071 -0.21154 0.08422 -0.55811 57 4XX 0.08150 0.23264 -0.12050 0.16912 -0.36575 58 4YY -0.30954 -0.12872 -0.07346 -0.26777 -0.19901 59 4ZZ 0.21847 -0.09062 0.15493 0.16243 0.40258 60 4XY 0.03211 0.21626 0.06648 0.15334 -0.08878 61 4XZ -0.64257 -0.03562 0.30198 -0.05806 0.16244 62 4YZ -0.28200 0.32220 -0.13823 0.22429 -0.38255 63 6 H 1S 0.30569 -0.12320 -0.11285 -0.07484 0.07830 64 2S -0.06388 0.14587 0.09385 0.07729 0.00952 65 7 H 1S 0.20423 0.11446 0.06432 0.14249 0.04662 66 2S -0.03266 -0.03204 -0.04779 -0.12754 -0.08523 67 8 H 1S -0.48049 -0.02785 0.15428 -0.08005 0.07430 68 2S 0.11882 -0.00682 -0.12717 0.06501 -0.05553 69 9 H 1S -0.34897 -0.18621 -0.27432 -0.01201 -0.03601 70 2S 0.07612 0.03533 -0.00373 0.12778 0.00210 71 10 H 1S 0.34917 0.23721 0.27433 -0.06398 -0.20373 72 2S -0.08433 0.08450 -0.03704 0.11288 0.14000 73 11 C 1S -0.00302 0.01471 0.00466 0.03421 -0.03211 74 2S -0.06883 0.11193 0.00293 -0.03244 0.01790 75 2PX -0.00569 -0.00165 0.03580 0.15008 -0.08761 76 2PY -0.01360 -0.01507 -0.01147 0.08604 -0.06115 77 2PZ -0.00666 0.03082 0.01681 0.05871 -0.02721 78 3S 0.26969 -0.47004 -0.22748 -0.80902 0.64311 79 3PX 0.00644 0.14686 0.06992 0.33143 -0.20961 80 3PY -0.08879 0.15677 0.14364 0.38888 -0.19786 81 3PZ -0.16912 0.09407 0.10593 0.01990 -0.09282 82 4XX 0.15804 -0.29275 0.30447 -0.20648 -0.09681 83 4YY -0.16208 -0.02215 -0.54173 0.12591 0.20905 84 4ZZ 0.02728 0.33854 0.24435 0.18317 -0.23270 85 4XY 0.04419 0.00709 -0.13046 -0.29825 0.22754 86 4XZ -0.06375 0.43779 -0.03902 -0.17872 0.07347 87 4YZ 0.11218 0.00553 -0.04416 -0.16194 0.07572 88 12 H 1S -0.12910 0.30705 -0.12612 -0.01130 0.06784 89 2S -0.04176 -0.09590 0.07238 0.05118 -0.05926 90 13 H 1S 0.14030 0.02255 0.28383 -0.08352 -0.10915 91 2S -0.09316 -0.04588 -0.17112 -0.04909 0.02317 92 14 H 1S 0.02135 -0.24589 -0.14511 -0.03393 0.07372 93 2S 0.03183 0.10970 0.04296 0.06963 -0.05566 94 15 C 1S -0.00518 -0.01138 -0.03335 -0.01201 -0.04785 95 2S -0.06175 0.03215 -0.17921 -0.02613 0.02454 96 2PX 0.01974 0.04933 0.01731 0.01359 0.08602 97 2PY 0.00829 -0.09440 -0.10465 -0.04084 -0.21624 98 2PZ -0.00931 0.02531 -0.00040 0.01267 0.00873 99 3S 0.14501 0.47079 1.05990 0.28942 1.14727 100 3PX 0.18699 0.07708 0.23862 0.12012 0.12688 101 3PY -0.02946 -0.21650 -0.54481 -0.15945 -0.64343 102 3PZ -0.19033 0.12590 -0.08461 -0.14628 0.01228 103 4XX -0.15571 0.06529 -0.10611 -0.09804 -0.21644 104 4YY 0.12984 0.29872 0.20491 0.06936 0.44513 105 4ZZ 0.03039 -0.39228 -0.12159 0.00078 -0.35482 106 4XY 0.22791 0.10572 -0.43679 -0.11429 -0.21476 107 4XZ 0.30798 -0.03988 -0.11374 0.05463 -0.00449 108 4YZ 0.00879 0.24790 0.02225 -0.13092 0.00865 109 16 H 1S -0.21497 -0.18490 0.14724 0.05074 0.01508 110 2S 0.07758 0.04936 -0.06661 0.00513 0.02404 111 17 H 1S 0.26102 -0.00832 -0.08879 0.04894 0.02740 112 2S -0.02587 -0.04304 0.05554 0.00075 -0.05065 113 18 H 1S -0.10930 0.30089 -0.04275 -0.09440 0.07222 114 2S -0.03616 -0.10465 -0.02421 0.00263 -0.02916 115 19 Br 1S 0.00139 0.00080 -0.00089 -0.00002 0.00023 116 2S -0.00918 -0.00126 -0.00147 -0.00046 -0.00250 117 3S 0.00973 -0.00635 0.01618 0.00154 0.00378 118 4S 0.03131 0.01768 -0.02182 0.00017 0.00876 119 5S -0.05795 -0.08254 0.03539 0.04531 0.21013 120 6S 0.10998 0.10710 -0.00397 -0.08495 -0.48486 121 7PX 0.00294 0.00147 -0.00484 0.00097 0.00008 122 7PY 0.00215 0.00282 -0.00143 -0.00034 0.00189 123 7PZ -0.00011 0.00140 -0.00108 0.00050 -0.00002 124 8PX -0.00985 -0.00468 0.01581 -0.00341 -0.00070 125 8PY -0.00721 -0.00897 0.00413 0.00089 -0.00654 126 8PZ 0.00027 -0.00451 0.00337 -0.00172 0.00006 127 9PX 0.03872 0.00578 -0.05374 0.01875 0.02969 128 9PY 0.03150 0.01394 0.01196 0.00597 0.03794 129 9PZ 0.00173 0.01369 -0.00153 0.01406 0.00119 130 10PX 0.12134 0.05593 -0.01634 0.02064 -0.16014 131 10PY 0.03070 0.09705 -0.10359 -0.02482 -0.03241 132 10PZ 0.01287 -0.01672 -0.06833 -0.07622 -0.02425 133 11XX -0.00851 0.00769 -0.01492 -0.00412 0.00677 134 11YY -0.00562 -0.00250 -0.00096 0.00299 -0.00766 135 11ZZ 0.00004 0.00766 -0.01328 -0.00162 -0.00665 136 11XY 0.00103 -0.01009 0.01082 0.00184 0.00464 137 11XZ 0.00044 -0.00063 0.00674 0.00404 0.00059 138 11YZ 0.00002 -0.00362 0.00586 0.00412 0.00017 139 12XX 0.10091 0.00051 -0.04020 0.06173 0.01805 140 12YY 0.04638 0.06921 -0.09796 -0.00782 0.14843 141 12ZZ 0.00137 -0.01239 -0.03007 0.01389 0.12145 142 12XY 0.02249 0.08115 -0.07011 -0.00002 -0.01581 143 12XZ 0.00801 0.00024 -0.05483 -0.03306 -0.01242 144 12YZ 0.00073 0.02381 -0.04009 -0.03577 -0.00092 145 20 H 1S 0.12399 -0.16562 0.10150 -0.18472 -0.21456 146 2S -0.03354 0.00415 -0.06565 0.08580 0.03113 136 137 138 139 140 V V V V V Eigenvalues -- 2.66493 2.74153 2.76771 4.10107 4.20856 1 1 C 1S -0.07382 0.00054 0.00664 -0.22331 -0.18974 2 2S 0.02712 0.00504 -0.05274 1.20888 0.85288 3 2PX 0.07703 -0.11581 -0.16093 0.02230 -0.04438 4 2PY 0.03879 0.15623 0.09256 -0.00725 0.06713 5 2PZ -0.10697 0.07933 0.09413 0.00304 0.01627 6 3S 1.44294 0.08613 0.15860 0.85554 0.99140 7 3PX 0.28407 -0.63498 -0.54203 -0.26487 0.10403 8 3PY 0.47883 0.44641 0.82472 0.16992 -0.23486 9 3PZ -0.40074 0.26650 0.28093 -0.13060 -0.11057 10 4XX -0.06115 -0.29644 -0.33080 -0.78870 -0.68065 11 4YY 0.13190 0.51517 0.53101 -0.74501 -0.54245 12 4ZZ -0.27621 -0.22965 -0.17087 -0.84820 -0.71314 13 4XY -0.54745 -0.19593 0.00028 -0.01564 -0.01838 14 4XZ -0.38290 0.34269 0.32212 -0.03907 0.01174 15 4YZ 0.23175 0.08271 -0.20784 0.01943 -0.00446 16 2 C 1S -0.01133 -0.01909 0.00518 -0.21613 0.02661 17 2S 0.02928 -0.01159 0.00343 1.11442 -0.10914 18 2PX 0.20153 -0.22741 -0.12681 -0.01279 -0.04888 19 2PY -0.05844 -0.18303 0.20144 0.01208 0.06278 20 2PZ -0.06617 0.03333 0.10650 0.00644 0.00682 21 3S 0.19711 0.42380 -0.17266 0.79686 -0.20937 22 3PX 0.97551 -0.67616 -0.37700 0.18196 0.24703 23 3PY 0.21883 -0.65426 1.22595 -0.08757 -0.29138 24 3PZ -0.12735 0.07477 0.43703 0.16808 -0.02077 25 4XX -0.16345 -0.26542 0.50294 -0.69354 0.11949 26 4YY 0.35993 0.20389 -0.78108 -0.71947 0.00543 27 4ZZ -0.24923 0.01537 0.30201 -0.80100 0.14169 28 4XY 0.25543 -0.79633 0.20201 0.01740 -0.00721 29 4XZ 0.52540 -0.43780 -0.28766 -0.04798 -0.04979 30 4YZ 0.30183 0.15416 0.18681 0.04960 0.00940 31 3 H 1S 0.05271 0.03121 -0.01193 0.11854 0.00975 32 2S -0.06116 -0.03574 -0.03498 -0.15225 0.11410 33 4 C 1S 0.03875 0.03870 -0.03415 -0.19254 0.18601 34 2S -0.02795 0.03791 -0.15211 1.15437 -0.90143 35 2PX -0.02693 0.04457 -0.07013 0.00452 -0.01999 36 2PY -0.01204 -0.12742 0.27062 0.00571 0.03694 37 2PZ -0.11731 -0.02005 -0.11806 0.02839 -0.02964 38 3S -0.73372 -0.86267 0.88401 0.43821 -0.96521 39 3PX -0.10445 -0.02005 -0.35160 -0.05341 0.04879 40 3PY 0.09116 -0.38373 1.06487 -0.10006 -0.14742 41 3PZ -0.36301 -0.06605 -0.31445 -0.10487 0.04143 42 4XX 0.31275 0.30505 -0.10442 -0.76710 0.70179 43 4YY -0.14128 -0.41298 0.62060 -0.66008 0.66480 44 4ZZ -0.08848 0.18440 -0.55038 -0.69311 0.56566 45 4XY 0.13726 0.02646 -0.24132 -0.04713 0.01849 46 4XZ -0.24219 -0.02714 -0.11632 0.02766 -0.01480 47 4YZ 0.37343 0.15010 0.33783 -0.04759 0.06365 48 5 C 1S -0.03410 -0.00847 -0.03047 -0.18693 0.29073 49 2S -0.02272 -0.01895 -0.04060 1.17297 -1.68906 50 2PX -0.02624 0.00243 -0.01347 -0.01298 -0.01189 51 2PY 0.05024 0.00815 0.02378 0.02821 0.00981 52 2PZ -0.14127 -0.03214 -0.12149 -0.02294 -0.00003 53 3S 0.70359 0.21848 0.53551 0.68646 -1.27545 54 3PX -0.06596 -0.00036 -0.11661 0.05826 0.02450 55 3PY 0.23765 0.08658 0.25768 -0.08912 0.04509 56 3PZ -0.34575 -0.04487 -0.39673 0.02497 -0.09243 57 4XX -0.20051 -0.02143 -0.14842 -0.73110 1.12137 58 4YY -0.18003 -0.08372 -0.12642 -0.73352 1.11671 59 4ZZ 0.30686 0.08224 0.23989 -0.67055 1.06749 60 4XY -0.01645 0.02058 -0.05799 -0.00618 0.00906 61 4XZ 0.09711 0.05716 0.11472 0.01327 -0.00387 62 4YZ -0.20993 0.03056 -0.29193 -0.03766 0.02449 63 6 H 1S -0.00445 -0.03634 0.01665 0.06614 -0.09187 64 2S -0.01625 -0.04022 0.01466 -0.16244 0.30159 65 7 H 1S 0.06941 0.03074 0.06566 0.06333 -0.07906 66 2S -0.01494 -0.04034 0.11599 -0.23166 0.27864 67 8 H 1S 0.01985 -0.00848 -0.01456 0.06062 -0.08112 68 2S -0.00465 0.03169 0.06362 -0.11244 0.35003 69 9 H 1S -0.16526 -0.04747 -0.00069 0.08625 -0.03789 70 2S 0.04173 0.11823 0.04829 -0.17878 0.17413 71 10 H 1S -0.03908 -0.06579 -0.00508 0.07261 -0.05965 72 2S 0.02792 -0.01695 -0.03812 -0.20976 0.25073 73 11 C 1S 0.04119 -0.05386 0.02029 -0.18243 0.03886 74 2S 0.06529 -0.07903 0.04935 1.20709 -0.22521 75 2PX 0.12114 -0.15850 0.07176 -0.01679 -0.01884 76 2PY 0.07995 -0.11509 0.00254 -0.01289 0.02233 77 2PZ 0.04218 -0.06468 0.00825 0.00141 -0.00113 78 3S -1.00158 1.00563 -0.50557 0.40638 -0.16826 79 3PX 0.45746 -0.56842 0.18925 0.11742 0.02998 80 3PY 0.27489 -0.32385 0.15220 0.14892 -0.06520 81 3PZ 0.16242 -0.09811 0.04652 -0.04052 -0.01283 82 4XX -0.34769 0.19678 -0.06339 -0.68046 0.14421 83 4YY 0.13926 -0.07769 0.05093 -0.72820 0.14674 84 4ZZ 0.29723 -0.20835 0.05321 -0.72666 0.15360 85 4XY -0.25892 0.46315 -0.12725 0.03457 -0.00863 86 4XZ 0.01541 0.28186 -0.00479 0.03958 0.01850 87 4YZ -0.06068 0.12009 -0.06978 0.01553 -0.00491 88 12 H 1S 0.08113 0.09439 0.05400 0.07603 -0.00631 89 2S -0.06039 0.02797 0.03985 -0.16618 -0.02314 90 13 H 1S -0.03827 0.03818 -0.05145 0.07300 -0.01093 91 2S 0.06543 0.00125 -0.00987 -0.18524 0.12055 92 14 H 1S -0.08486 -0.03806 0.01462 0.07804 -0.02131 93 2S 0.02758 0.00122 0.00595 -0.10100 0.02979 94 15 C 1S 0.03856 0.02828 0.04786 -0.19700 -0.32181 95 2S 0.03562 -0.01492 0.12779 1.26185 1.81007 96 2PX -0.06612 -0.03433 -0.02437 0.01426 -0.00834 97 2PY 0.15762 0.16678 0.15193 -0.01381 0.01095 98 2PZ -0.01342 -0.01189 -0.00918 0.00053 0.00656 99 3S -0.95171 -0.59171 -1.22066 0.43670 1.55635 100 3PX -0.06462 -0.08776 -0.35047 -0.05668 0.01977 101 3PY 0.47413 0.38788 0.55104 0.18589 0.02785 102 3PZ 0.07307 -0.04508 0.04264 0.04317 -0.00401 103 4XX 0.24447 0.20915 0.09767 -0.77965 -1.22252 104 4YY -0.34546 -0.37387 -0.24199 -0.70781 -1.16417 105 4ZZ 0.18906 0.20182 0.22589 -0.78819 -1.23257 106 4XY 0.10247 0.12516 0.27170 -0.03490 -0.02329 107 4XZ -0.02461 -0.09479 0.03383 0.01272 -0.00373 108 4YZ 0.11206 0.08220 -0.08441 -0.01826 -0.00924 109 16 H 1S -0.03662 0.00376 0.01495 0.07685 0.08397 110 2S -0.01331 -0.02468 0.10510 -0.16683 -0.35958 111 17 H 1S -0.04064 -0.09852 0.02252 0.08013 0.07581 112 2S 0.08640 0.01128 -0.09498 -0.20270 -0.29984 113 18 H 1S 0.02235 -0.01310 0.00344 0.07354 0.08065 114 2S 0.06099 0.00759 0.02643 -0.15197 -0.34303 115 19 Br 1S 0.00115 -0.00014 0.00158 -0.00004 0.00019 116 2S -0.00226 0.00012 -0.01050 0.00843 0.00218 117 3S -0.00742 0.00066 0.01182 -0.02556 -0.00927 118 4S 0.02308 -0.00034 0.03438 0.00042 0.00513 119 5S -0.29301 0.10838 0.00372 0.08713 0.13255 120 6S 0.51576 -0.28334 -0.10987 -0.33829 -0.41869 121 7PX 0.00189 -0.00024 0.00371 0.00085 -0.00047 122 7PY 0.00024 -0.00136 -0.00151 -0.00040 -0.00049 123 7PZ 0.00180 -0.00006 -0.00009 0.00022 -0.00026 124 8PX -0.00522 0.00062 -0.01223 -0.00237 0.00197 125 8PY -0.00016 0.00457 0.00518 0.00160 0.00179 126 8PZ -0.00574 0.00041 0.00030 -0.00052 0.00099 127 9PX -0.03463 0.00854 0.04233 -0.00191 -0.01418 128 9PY -0.03156 -0.01773 -0.02656 -0.00907 -0.00778 129 9PZ 0.01081 -0.00925 0.00083 -0.00513 -0.00749 130 10PX 0.20523 -0.09428 0.04591 -0.12081 -0.14080 131 10PY 0.10919 -0.07608 0.00881 -0.12464 -0.08938 132 10PZ 0.05072 -0.01090 -0.02294 -0.01256 -0.01518 133 11XX -0.00716 0.00460 -0.00856 0.01352 0.00361 134 11YY 0.00919 -0.00418 -0.00485 0.01743 0.00940 135 11ZZ 0.01463 -0.00340 -0.00244 0.01142 0.00282 136 11XY -0.01245 0.00352 -0.00249 0.00128 0.00088 137 11XZ -0.00493 -0.00554 0.00075 -0.00391 0.00010 138 11YZ -0.00536 -0.00018 0.00196 -0.00073 -0.00124 139 12XX 0.02884 0.00590 0.12625 0.03021 0.03609 140 12YY -0.08551 0.03652 0.04265 0.00795 0.03074 141 12ZZ -0.10945 0.04832 0.04435 0.07187 0.08814 142 12XY 0.07299 -0.04216 0.00939 -0.04570 -0.03616 143 12XZ 0.04190 0.02610 -0.00510 0.01483 -0.01121 144 12YZ 0.04112 -0.01349 -0.02306 -0.00432 0.00062 145 20 H 1S 0.15599 0.05877 -0.00814 0.12149 0.04825 146 2S -0.06187 -0.06651 0.00157 -0.14051 -0.24931 141 142 143 144 145 V V V V V Eigenvalues -- 4.25960 4.39048 4.43800 4.58864 8.67170 1 1 C 1S 0.06475 0.30329 0.22853 0.21433 -0.00191 2 2S -0.20674 -1.51465 -1.10022 -1.06646 -0.05324 3 2PX 0.03388 0.00131 0.00941 0.01922 -0.03498 4 2PY -0.00375 0.08829 0.00998 0.02737 -0.01982 5 2PZ -0.01158 -0.00715 -0.03494 -0.04805 -0.00722 6 3S -0.63933 -1.98957 -1.72961 -2.24263 0.03238 7 3PX -0.23792 0.13679 -0.05180 -0.14249 0.04045 8 3PY -0.04828 -0.23215 0.08181 0.00416 0.02786 9 3PZ 0.05063 -0.03659 0.06642 0.20205 -0.04366 10 4XX 0.21177 1.07219 0.85216 0.88239 0.04482 11 4YY 0.13638 1.29196 0.88465 0.82216 0.02619 12 4ZZ 0.26122 1.07444 0.85578 0.83200 0.01246 13 4XY 0.00226 -0.09777 -0.04788 -0.06854 0.01554 14 4XZ -0.03674 0.03429 -0.03427 -0.14740 0.00470 15 4YZ 0.00727 -0.02850 0.00599 0.03745 0.01033 16 2 C 1S -0.11861 0.21233 -0.07263 -0.41795 -0.00214 17 2S 0.41627 -0.98538 0.27084 2.06606 0.02541 18 2PX 0.05451 0.05589 0.01536 -0.00652 0.00012 19 2PY 0.05083 0.02080 -0.03054 0.02311 -0.00434 20 2PZ -0.01950 0.02345 -0.05086 -0.07189 -0.00537 21 3S 0.81186 -1.18163 0.55108 3.63516 0.01760 22 3PX -0.14112 -0.25313 -0.07428 -0.06906 0.10795 23 3PY -0.11108 -0.16075 0.14723 -0.07589 -0.00197 24 3PZ 0.17718 -0.07930 0.17713 0.18726 0.01257 25 4XX -0.29930 0.78484 -0.34202 -1.65102 -0.02752 26 4YY -0.39306 0.78832 -0.08739 -1.66998 -0.00545 27 4ZZ -0.41925 0.71950 -0.30067 -1.54755 -0.01647 28 4XY 0.12236 0.08693 -0.05102 0.01490 -0.00131 29 4XZ 0.07170 0.12000 0.06419 0.06676 0.00554 30 4YZ 0.03822 -0.00414 -0.00916 -0.05529 -0.00234 31 3 H 1S 0.03562 -0.04167 0.00071 -0.01746 0.01831 32 2S -0.09941 0.21643 -0.00042 -0.47691 -0.02437 33 4 C 1S 0.08543 0.08088 -0.38016 0.19449 -0.00102 34 2S -0.32613 -0.39921 1.96362 -1.07371 0.00971 35 2PX 0.01002 0.02801 -0.00473 -0.00725 -0.00399 36 2PY 0.04360 -0.02158 -0.02644 0.04084 0.00481 37 2PZ -0.02155 0.03554 -0.10542 0.02664 0.00989 38 3S -0.61568 -0.49909 2.54545 -1.86969 0.05473 39 3PX -0.07242 -0.09223 0.06413 0.09181 0.00669 40 3PY -0.16007 0.04761 -0.07019 -0.27160 -0.07126 41 3PZ -0.01132 -0.09727 0.27205 -0.03076 -0.06784 42 4XX 0.29481 0.29272 -1.39397 0.70982 -0.00879 43 4YY 0.32884 0.20875 -1.44414 0.93171 -0.00688 44 4ZZ 0.20815 0.38877 -1.53146 0.73328 -0.00156 45 4XY -0.01419 0.01120 0.02208 -0.06240 0.00148 46 4XZ -0.03523 -0.00216 -0.05237 -0.00311 0.00420 47 4YZ 0.04038 -0.05003 0.08915 -0.02416 -0.00224 48 5 C 1S 0.21660 -0.16036 0.23784 -0.03913 -0.00192 49 2S -1.22098 0.81419 -1.27819 0.30491 -0.00646 50 2PX 0.00024 0.02330 -0.01250 -0.00132 -0.00319 51 2PY 0.03284 -0.02771 0.03832 0.01598 0.00178 52 2PZ -0.01225 0.02531 -0.07732 0.02575 -0.00798 53 3S -1.01670 1.15919 -2.03458 0.44629 0.08238 54 3PX -0.01312 -0.07030 0.03821 -0.01058 -0.01446 55 3PY -0.03729 0.09312 -0.17843 -0.04740 0.01496 56 3PZ -0.09413 -0.01280 0.22174 -0.10394 0.04906 57 4XX 0.82775 -0.58782 0.85925 -0.13147 -0.00078 58 4YY 0.82429 -0.58579 0.88302 -0.18786 0.00119 59 4ZZ 0.81353 -0.63972 1.06718 -0.24661 -0.00909 60 4XY -0.00139 0.00210 -0.02422 0.01354 0.00302 61 4XZ -0.02003 -0.02742 0.04602 -0.02656 0.00139 62 4YZ -0.00306 0.02459 -0.10873 0.03897 0.00137 63 6 H 1S -0.04600 0.02599 0.00570 0.00884 -0.00897 64 2S 0.29468 -0.21836 0.29494 -0.02293 -0.01568 65 7 H 1S -0.05692 0.01348 -0.00408 0.00069 -0.00431 66 2S 0.17600 -0.13585 0.25050 -0.12354 0.00623 67 8 H 1S -0.06237 0.01309 -0.00298 -0.00594 0.01522 68 2S 0.25506 -0.28598 0.26536 -0.02225 -0.09604 69 9 H 1S -0.00967 -0.01439 0.02710 0.00275 -0.00847 70 2S 0.17641 0.12916 -0.38753 0.23023 -0.03344 71 10 H 1S -0.01426 0.00080 0.04945 0.02140 0.00663 72 2S 0.04413 -0.01913 -0.40887 0.22047 -0.11710 73 11 C 1S -0.40751 -0.18796 0.07192 0.10476 0.00149 74 2S 2.26847 0.92136 -0.31925 -0.65731 0.00315 75 2PX 0.04535 0.04584 -0.00318 -0.03323 0.00337 76 2PY 0.03274 0.03858 -0.03311 -0.01552 0.00358 77 2PZ -0.00444 0.00425 -0.01365 -0.02240 0.00186 78 3S 2.05650 1.58039 -0.62718 -1.19555 -0.08798 79 3PX 0.04912 -0.19260 -0.01204 0.20622 0.01072 80 3PY 0.03018 -0.15368 0.20292 0.12054 0.00975 81 3PZ 0.05141 0.03887 0.04666 0.08536 -0.00032 82 4XX -1.54117 -0.74018 0.28882 0.53409 0.00401 83 4YY -1.54438 -0.71849 0.22042 0.44358 0.00279 84 4ZZ -1.54481 -0.66179 0.27568 0.38315 0.00203 85 4XY -0.00500 -0.06894 0.02034 0.10674 0.00031 86 4XZ 0.00615 -0.05901 0.00950 0.04702 0.00237 87 4YZ 0.01178 -0.02194 0.00717 0.05393 -0.00083 88 12 H 1S 0.09252 -0.00811 0.01370 0.00543 0.00250 89 2S -0.42278 -0.17695 0.16857 0.13448 0.00572 90 13 H 1S 0.09774 0.01698 0.00173 0.01788 -0.00053 91 2S -0.45328 -0.20643 -0.01900 0.13232 0.01805 92 14 H 1S 0.09455 -0.02164 -0.00189 0.01514 -0.00036 93 2S -0.50427 -0.23888 0.08596 0.09200 0.01804 94 15 C 1S 0.15261 -0.26809 -0.09625 -0.06026 -0.00359 95 2S -0.86456 1.43123 0.55816 0.36506 0.02367 96 2PX 0.02220 -0.03070 -0.00906 -0.00080 -0.00214 97 2PY -0.01915 0.09473 0.04512 0.02524 0.00082 98 2PZ -0.00423 0.00679 -0.00046 -0.01848 -0.00368 99 3S -0.67915 2.09639 0.81638 0.73117 0.04362 100 3PX 0.01249 0.09716 0.00932 0.02739 0.02524 101 3PY -0.08129 -0.22975 -0.11077 -0.18486 0.08034 102 3PZ 0.00779 -0.05152 -0.02199 0.05352 0.04517 103 4XX 0.58367 -0.98918 -0.36442 -0.22941 -0.01505 104 4YY 0.57214 -1.18943 -0.48024 -0.32184 -0.02797 105 4ZZ 0.59242 -0.95777 -0.34462 -0.22103 -0.01830 106 4XY -0.00976 0.06650 0.04771 0.04746 -0.00268 107 4XZ 0.00722 -0.01240 0.00379 0.02469 -0.00076 108 4YZ -0.00005 0.00826 0.01153 0.01835 -0.00219 109 16 H 1S -0.04141 0.02325 0.00261 -0.02209 -0.00826 110 2S 0.21415 -0.31982 -0.09400 -0.03799 -0.05197 111 17 H 1S -0.03685 0.01604 0.00625 0.00395 0.01113 112 2S 0.14082 -0.27755 -0.12675 -0.13148 -0.06397 113 18 H 1S -0.05320 0.00032 -0.00380 -0.00488 0.01589 114 2S 0.20244 -0.32462 -0.11896 -0.01918 -0.03074 115 19 Br 1S 0.00026 -0.00114 -0.00108 -0.00126 0.11424 116 2S -0.00349 0.00584 0.01120 0.01174 -1.83268 117 3S 0.00759 -0.00551 -0.02306 -0.02341 5.58903 118 4S 0.00568 -0.01819 -0.01479 -0.01591 -2.01198 119 5S 0.06095 -0.10908 -0.04197 -0.09444 2.28318 120 6S -0.15183 0.45605 0.26698 0.39595 3.34722 121 7PX 0.00044 0.00032 0.00279 0.00134 -0.00448 122 7PY 0.00038 0.00113 0.00094 0.00166 -0.00200 123 7PZ 0.00049 -0.00001 0.00118 0.00009 -0.00049 124 8PX -0.00164 -0.00172 -0.01004 -0.00517 0.01495 125 8PY -0.00129 -0.00445 -0.00362 -0.00600 0.00664 126 8PZ -0.00166 -0.00024 -0.00412 -0.00041 0.00160 127 9PX 0.01365 0.02103 0.06203 0.03845 -0.06525 128 9PY 0.00373 0.03948 0.02868 0.03518 -0.02767 129 9PZ 0.00814 0.00822 0.02376 0.00168 -0.00624 130 10PX -0.03229 0.16028 0.09338 0.14345 0.11898 131 10PY 0.00114 0.06722 0.06983 0.09216 0.05219 132 10PZ -0.02082 0.03756 0.00183 0.05423 0.01621 133 11XX -0.00115 -0.00252 0.01398 0.01048 -1.99232 134 11YY -0.00700 0.00574 0.01031 0.00848 -1.99145 135 11ZZ -0.00337 -0.00230 0.00577 0.00898 -1.98962 136 11XY 0.00080 0.00310 0.00018 0.00122 0.00068 137 11XZ 0.00034 0.00307 0.00159 -0.00378 0.00038 138 11YZ 0.00099 0.00090 0.00092 0.00193 -0.00094 139 12XX 0.02208 -0.01942 -0.00344 -0.01750 -1.66428 140 12YY 0.05542 -0.09450 -0.02256 -0.03825 -1.67042 141 12ZZ 0.02985 -0.07435 -0.01676 -0.06910 -1.68212 142 12XY 0.00117 0.03364 0.04344 0.04770 -0.00216 143 12XZ -0.00175 0.00160 0.00654 0.04226 -0.00050 144 12YZ -0.00632 0.00986 0.00631 0.00069 0.00736 145 20 H 1S -0.00966 -0.03575 -0.01773 0.03372 0.00066 146 2S 0.12348 0.37434 0.31800 0.22829 -0.03614 146 V Eigenvalues -- 73.61788 1 1 C 1S -0.00559 2 2S -0.03320 3 2PX -0.05070 4 2PY -0.02952 5 2PZ -0.01007 6 3S 0.07263 7 3PX 0.06688 8 3PY 0.04728 9 3PZ -0.05031 10 4XX 0.02897 11 4YY 0.01347 12 4ZZ 0.00295 13 4XY 0.00933 14 4XZ 0.00217 15 4YZ 0.00859 16 2 C 1S -0.00141 17 2S 0.01993 18 2PX 0.00236 19 2PY -0.00485 20 2PZ -0.00708 21 3S 0.01320 22 3PX 0.14650 23 3PY -0.00200 24 3PZ 0.00970 25 4XX -0.02831 26 4YY -0.00266 27 4ZZ -0.01439 28 4XY -0.00129 29 4XZ 0.00645 30 4YZ -0.00200 31 3 H 1S 0.02301 32 2S -0.03861 33 4 C 1S -0.00090 34 2S 0.00822 35 2PX -0.00373 36 2PY 0.00688 37 2PZ 0.01268 38 3S 0.08453 39 3PX 0.00523 40 3PY -0.10080 41 3PZ -0.09110 42 4XX -0.01051 43 4YY -0.00664 44 4ZZ -0.00093 45 4XY 0.00268 46 4XZ 0.00571 47 4YZ -0.00170 48 5 C 1S -0.00204 49 2S -0.01002 50 2PX -0.00502 51 2PY 0.00223 52 2PZ -0.01099 53 3S 0.10699 54 3PX -0.01854 55 3PY 0.02187 56 3PZ 0.07138 57 4XX 0.00041 58 4YY 0.00283 59 4ZZ -0.00902 60 4XY 0.00386 61 4XZ 0.00090 62 4YZ 0.00132 63 6 H 1S -0.01174 64 2S -0.02210 65 7 H 1S -0.00510 66 2S 0.01073 67 8 H 1S 0.01999 68 2S -0.13585 69 9 H 1S -0.01135 70 2S -0.04466 71 10 H 1S 0.00675 72 2S -0.16977 73 11 C 1S 0.00155 74 2S 0.00689 75 2PX 0.00493 76 2PY 0.00521 77 2PZ 0.00284 78 3S -0.11407 79 3PX 0.01555 80 3PY 0.01057 81 3PZ -0.00175 82 4XX 0.00252 83 4YY 0.00176 84 4ZZ 0.00079 85 4XY -0.00020 86 4XZ 0.00253 87 4YZ -0.00124 88 12 H 1S 0.00287 89 2S 0.00576 90 13 H 1S -0.00059 91 2S 0.02548 92 14 H 1S -0.00024 93 2S 0.02423 94 15 C 1S -0.00297 95 2S 0.01445 96 2PX -0.00262 97 2PY 0.00235 98 2PZ -0.00466 99 3S 0.04728 100 3PX 0.02861 101 3PY 0.11717 102 3PZ 0.05957 103 4XX -0.01195 104 4YY -0.02708 105 4ZZ -0.01620 106 4XY -0.00256 107 4XZ -0.00093 108 4YZ -0.00249 109 16 H 1S -0.01172 110 2S -0.06940 111 17 H 1S 0.01403 112 2S -0.09363 113 18 H 1S 0.02049 114 2S -0.04683 115 19 Br 1S -0.93858 116 2S -3.31623 117 3S 10.15696 118 4S 19.74558 119 5S 8.22115 120 6S 5.51501 121 7PX -0.00534 122 7PY -0.00229 123 7PZ -0.00054 124 8PX 0.01865 125 8PY 0.00797 126 8PZ 0.00188 127 9PX -0.08667 128 9PY -0.03616 129 9PZ -0.00823 130 10PX 0.16958 131 10PY 0.07561 132 10PZ 0.02376 133 11XX -15.14703 134 11YY -15.14552 135 11ZZ -15.14276 136 11XY 0.00012 137 11XZ 0.00020 138 11YZ -0.00143 139 12XX -3.12199 140 12YY -3.13231 141 12ZZ -3.15034 142 12XY 0.00162 143 12XZ 0.00098 144 12YZ 0.01096 145 20 H 1S -0.00358 146 2S -0.06459 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05344 2 2S -0.06188 0.32902 3 2PX -0.01322 0.02776 0.33594 4 2PY -0.00531 0.01987 -0.06201 0.37633 5 2PZ -0.00526 0.00433 -0.02732 -0.02407 0.42613 6 3S -0.19997 0.31473 0.02637 -0.03086 -0.00435 7 3PX -0.00440 0.01224 0.15453 -0.01094 -0.00217 8 3PY -0.00078 0.00386 -0.00737 0.14899 0.00193 9 3PZ 0.00246 -0.00121 -0.01086 -0.00077 0.17819 10 4XX -0.01423 -0.00754 -0.00315 -0.00743 -0.01189 11 4YY -0.01458 -0.00627 -0.01008 0.01146 -0.00408 12 4ZZ -0.01713 -0.00086 0.00697 -0.00996 0.01900 13 4XY 0.00092 -0.00279 -0.00838 -0.00931 -0.00126 14 4XZ -0.00022 0.00022 -0.00847 -0.00140 0.01097 15 4YZ 0.00107 -0.00244 -0.00154 0.00053 -0.01142 16 2 C 1S 0.01106 -0.02085 -0.04642 0.01486 0.03974 17 2S -0.02061 0.03408 0.09282 -0.02961 -0.08197 18 2PX 0.05432 -0.11434 -0.16068 0.06953 0.16813 19 2PY -0.01113 0.02203 0.05828 0.00500 -0.04152 20 2PZ -0.04218 0.08878 0.15579 -0.04665 -0.11991 21 3S 0.00423 0.00810 0.09793 -0.02836 -0.08359 22 3PX 0.00634 -0.02602 -0.05995 0.01818 0.07841 23 3PY -0.00052 0.00378 0.01710 0.00986 -0.02907 24 3PZ -0.00976 0.02625 0.06714 -0.01987 -0.04920 25 4XX -0.00314 0.00544 -0.00163 -0.00193 -0.00817 26 4YY 0.00185 -0.00412 -0.00624 0.00646 0.00400 27 4ZZ -0.00098 0.00083 0.00260 -0.00241 0.00925 28 4XY 0.00222 -0.00472 -0.00309 -0.00545 0.00504 29 4XZ 0.00523 -0.01021 -0.00892 0.00394 0.00440 30 4YZ -0.00160 0.00328 0.00329 0.00377 -0.00265 31 3 H 1S 0.00792 -0.02107 -0.01883 -0.00151 0.03054 32 2S 0.01121 -0.02651 -0.02708 -0.00664 0.07824 33 4 C 1S -0.00292 0.00522 0.00708 -0.00783 -0.00329 34 2S 0.00505 -0.01039 -0.01588 0.01832 0.01157 35 2PX -0.00813 0.01511 0.01233 -0.01520 -0.02013 36 2PY 0.00682 -0.01690 -0.03682 0.01793 0.01631 37 2PZ 0.00503 -0.01066 -0.01890 0.00638 0.00485 38 3S 0.01047 -0.01688 -0.03279 0.04429 -0.01021 39 3PX -0.00489 0.00959 0.00442 -0.00061 -0.01092 40 3PY 0.00560 -0.01190 -0.03438 0.03008 0.00805 41 3PZ 0.00391 -0.00733 -0.01187 0.00397 -0.00779 42 4XX -0.00118 0.00220 0.00240 -0.00192 -0.00212 43 4YY 0.00014 -0.00081 -0.00071 0.00062 0.00114 44 4ZZ -0.00025 0.00039 0.00063 0.00013 0.00015 45 4XY 0.00118 -0.00223 -0.00354 0.00310 0.00351 46 4XZ 0.00087 -0.00186 -0.00257 0.00217 0.00279 47 4YZ -0.00078 0.00170 0.00408 -0.00160 -0.00303 48 5 C 1S -0.00177 0.00318 0.00399 -0.00392 0.00106 49 2S 0.00349 -0.00652 -0.00869 0.00872 -0.00429 50 2PX -0.00419 0.01040 0.00514 -0.01276 0.01029 51 2PY 0.00475 -0.00831 -0.00887 0.01057 -0.00369 52 2PZ -0.00085 0.00178 0.01024 0.00260 -0.01948 53 3S 0.00501 -0.00938 -0.01764 0.01483 0.01210 54 3PX -0.00346 0.00654 0.00540 -0.01186 0.00127 55 3PY 0.00048 -0.00125 0.00375 -0.00580 0.00803 56 3PZ -0.00047 0.00191 0.00859 0.00177 -0.01609 57 4XX -0.00001 -0.00004 -0.00004 0.00022 -0.00106 58 4YY -0.00034 0.00035 -0.00016 -0.00056 0.00139 59 4ZZ -0.00002 -0.00001 0.00045 0.00032 -0.00090 60 4XY 0.00015 -0.00026 -0.00012 0.00064 -0.00119 61 4XZ 0.00013 -0.00018 -0.00072 0.00024 0.00145 62 4YZ -0.00027 0.00054 0.00108 -0.00088 0.00008 63 6 H 1S 0.00094 -0.00007 -0.00043 0.00150 -0.00310 64 2S 0.00062 0.00021 0.00038 0.00291 -0.00222 65 7 H 1S -0.00219 0.00393 0.00103 -0.00607 0.00849 66 2S -0.00295 0.00515 0.00582 -0.01111 0.01377 67 8 H 1S 0.00202 -0.00495 -0.00003 0.00655 -0.01369 68 2S -0.00152 0.00031 0.00745 -0.00324 -0.01529 69 9 H 1S -0.00815 0.01610 0.02327 -0.01312 -0.02302 70 2S -0.01060 0.02201 0.04045 -0.02947 -0.03909 71 10 H 1S 0.00359 -0.00519 0.00060 0.01038 0.01044 72 2S 0.00226 -0.00491 -0.00282 0.01711 0.01384 73 11 C 1S -0.00401 0.00792 0.00873 -0.00126 -0.00273 74 2S 0.00703 -0.01663 -0.01921 0.00150 0.00748 75 2PX -0.01533 0.03602 0.02125 -0.01164 -0.02705 76 2PY -0.00445 0.01304 0.00922 -0.01115 -0.00394 77 2PZ 0.00472 -0.00976 -0.00781 0.00666 -0.00806 78 3S 0.01636 -0.03055 -0.05140 0.00308 -0.00128 79 3PX -0.01072 0.02272 0.02298 -0.00434 -0.02144 80 3PY -0.00370 0.00948 0.01651 -0.00513 0.00163 81 3PZ 0.00268 -0.00419 -0.00244 0.00958 -0.01375 82 4XX -0.00185 0.00355 0.00754 -0.00090 -0.00483 83 4YY 0.00029 -0.00086 -0.00266 0.00007 0.00163 84 4ZZ 0.00028 -0.00079 -0.00231 0.00014 0.00202 85 4XY 0.00034 -0.00086 0.00064 -0.00015 0.00020 86 4XZ 0.00143 -0.00336 -0.00477 0.00103 0.00240 87 4YZ 0.00035 -0.00068 -0.00180 0.00085 0.00129 88 12 H 1S -0.00992 0.02149 0.02240 -0.00827 -0.01853 89 2S -0.01340 0.03034 0.04617 -0.00830 -0.02925 90 13 H 1S 0.00238 -0.00344 -0.00953 -0.00564 0.00618 91 2S 0.00071 -0.00186 -0.01155 -0.00497 0.00790 92 14 H 1S 0.00537 -0.01164 -0.01734 0.00420 0.00284 93 2S 0.00409 -0.01013 -0.01596 0.00049 0.02177 94 15 C 1S 0.01140 -0.02116 0.02009 -0.06274 0.00560 95 2S -0.02200 0.03720 -0.03974 0.12468 -0.01115 96 2PX -0.01839 0.03826 -0.00692 0.10041 -0.00420 97 2PY 0.06606 -0.14394 0.11180 -0.28294 0.02056 98 2PZ 0.00062 -0.00032 0.00236 0.01061 0.01052 99 3S 0.00751 0.00432 -0.04773 0.14934 -0.03010 100 3PX -0.00397 0.01099 -0.01001 0.04675 -0.00260 101 3PY 0.01215 -0.03986 0.05353 -0.13922 0.00937 102 3PZ -0.00113 0.00192 0.00118 0.00718 0.00464 103 4XX 0.00136 -0.00349 0.00576 -0.00524 -0.00128 104 4YY -0.00578 0.01033 -0.00569 0.00609 -0.00019 105 4ZZ 0.00211 -0.00496 0.00304 -0.00812 0.00301 106 4XY 0.00336 -0.00685 -0.00510 -0.00679 0.00039 107 4XZ -0.00007 -0.00007 -0.00070 0.00003 0.00434 108 4YZ 0.00046 -0.00056 0.00071 0.00004 -0.01078 109 16 H 1S 0.01020 -0.02710 0.00936 -0.02380 -0.00346 110 2S 0.01398 -0.03240 -0.00502 -0.05612 -0.00636 111 17 H 1S 0.00719 -0.01773 0.01611 -0.02715 -0.01266 112 2S 0.00887 -0.01922 0.04272 -0.04729 -0.02497 113 18 H 1S 0.00623 -0.01856 0.00748 -0.02959 0.02093 114 2S 0.00790 -0.02036 0.01809 -0.05205 0.05800 115 19 Br 1S -0.00048 -0.00046 0.00122 0.00102 0.00111 116 2S 0.00295 -0.00042 -0.01086 -0.00820 -0.00784 117 3S -0.00316 0.00511 0.01638 0.01152 0.01001 118 4S -0.00670 0.01235 0.03031 0.02140 0.01746 119 5S -0.00035 -0.01304 -0.05309 -0.03571 -0.02827 120 6S 0.03751 -0.06003 0.05807 0.04149 0.02574 121 7PX -0.00719 0.00616 -0.03876 -0.02523 -0.01292 122 7PY -0.00514 0.00261 -0.02464 -0.02036 -0.00781 123 7PZ -0.00151 0.00173 -0.01093 -0.00651 -0.00750 124 8PX 0.01972 -0.03156 0.12110 0.07976 0.04102 125 8PY 0.01336 -0.02080 0.07852 0.06300 0.02527 126 8PZ 0.00393 -0.00879 0.03299 0.02012 0.02325 127 9PX -0.03150 0.05594 -0.21953 -0.14316 -0.07491 128 9PY -0.02089 0.03826 -0.14148 -0.11503 -0.04613 129 9PZ -0.00580 0.01546 -0.05868 -0.03574 -0.04480 130 10PX -0.00860 0.01839 -0.15562 -0.08335 -0.04617 131 10PY -0.00535 0.01177 -0.08292 -0.09123 -0.02588 132 10PZ -0.00013 0.00552 -0.03532 -0.01871 -0.05592 133 11XX 0.00404 -0.00589 -0.00664 0.00380 -0.00034 134 11YY 0.00129 -0.00130 -0.00262 -0.01128 -0.00276 135 11ZZ -0.00072 0.00303 -0.01031 -0.00662 -0.01013 136 11XY 0.00426 -0.00825 0.00872 0.00286 0.00409 137 11XZ 0.00175 -0.00326 0.00348 0.00397 -0.00617 138 11YZ 0.00110 -0.00252 0.00377 0.00062 -0.00324 139 12XX -0.00760 0.01432 -0.01602 -0.02818 -0.01746 140 12YY -0.00327 0.00528 -0.02187 0.00521 -0.01130 141 12ZZ -0.00012 -0.00242 -0.00468 -0.00492 0.00559 142 12XY -0.00678 0.01541 -0.02188 -0.00729 -0.01032 143 12XZ -0.00282 0.00568 -0.00890 -0.00965 0.01232 144 12YZ -0.00182 0.00377 -0.00895 -0.00158 0.00642 145 20 H 1S -0.05691 0.10971 0.04894 -0.08194 0.25867 146 2S -0.00470 0.01655 0.04085 -0.06564 0.21796 6 7 8 9 10 6 3S 0.34164 7 3PX 0.01555 0.07926 8 3PY -0.01855 0.00422 0.06770 9 3PZ -0.01436 -0.00520 0.00462 0.08179 10 4XX -0.00581 -0.00270 -0.00262 -0.00425 0.00162 11 4YY -0.00599 -0.00371 0.00255 -0.00151 -0.00005 12 4ZZ 0.00072 0.00301 -0.00246 0.00727 -0.00061 13 4XY -0.00068 -0.00455 -0.00436 -0.00079 0.00046 14 4XZ 0.00163 -0.00246 -0.00033 0.00350 -0.00027 15 4YZ -0.00189 -0.00049 0.00030 -0.00522 0.00035 16 2 C 1S 0.00633 -0.00577 0.00003 0.00665 -0.00317 17 2S 0.00603 0.02180 -0.00470 -0.02075 0.00554 18 2PX -0.11366 -0.06179 0.02410 0.07611 0.00579 19 2PY 0.01595 0.01608 0.00910 -0.01851 0.00386 20 2PZ 0.11000 0.08291 -0.02071 -0.04853 0.00863 21 3S -0.03150 0.01409 -0.00067 -0.01064 0.00710 22 3PX -0.02061 -0.02190 0.00415 0.03292 0.00166 23 3PY -0.00316 -0.00069 0.00128 -0.00953 0.00169 24 3PZ 0.02931 0.03258 -0.00621 -0.01711 0.00447 25 4XX 0.00835 -0.00018 -0.00147 -0.00445 0.00029 26 4YY -0.00526 -0.00207 0.00198 0.00248 -0.00002 27 4ZZ -0.00057 0.00039 0.00007 0.00352 -0.00066 28 4XY -0.00473 -0.00164 -0.00200 0.00263 0.00045 29 4XZ -0.01228 -0.00453 0.00203 0.00223 0.00012 30 4YZ 0.00387 0.00248 0.00185 -0.00100 0.00019 31 3 H 1S -0.04726 -0.02690 0.00670 0.01474 -0.00423 32 2S -0.04558 -0.02241 0.00596 0.02923 -0.00587 33 4 C 1S 0.01000 0.00422 -0.00582 -0.00309 -0.00029 34 2S -0.02079 -0.00728 0.00835 0.00880 0.00013 35 2PX 0.06161 0.01345 -0.01495 -0.03267 -0.00063 36 2PY -0.01577 -0.01084 -0.00096 0.00903 -0.00039 37 2PZ -0.04272 -0.02020 -0.00889 0.00890 -0.00071 38 3S -0.02956 -0.01575 0.01298 0.00427 0.00105 39 3PX 0.02965 0.00676 -0.00268 -0.01632 -0.00027 40 3PY -0.01173 -0.01013 0.00422 0.00338 -0.00156 41 3PZ -0.01627 -0.00849 -0.00622 -0.00125 -0.00060 42 4XX 0.00395 0.00154 -0.00032 -0.00149 -0.00005 43 4YY -0.00212 -0.00097 0.00053 0.00164 0.00017 44 4ZZ 0.00024 0.00032 -0.00017 -0.00072 -0.00007 45 4XY -0.00296 -0.00124 0.00155 0.00179 0.00017 46 4XZ -0.00529 -0.00216 0.00174 0.00288 -0.00001 47 4YZ 0.00233 0.00229 -0.00026 -0.00110 0.00031 48 5 C 1S 0.00853 0.00263 -0.00073 0.00191 -0.00000 49 2S -0.01717 -0.00537 -0.00024 -0.00418 -0.00012 50 2PX 0.01267 -0.00645 0.01051 0.01964 -0.00013 51 2PY -0.03632 -0.00851 -0.00297 -0.00853 -0.00022 52 2PZ 0.01334 0.01803 0.00042 -0.01941 0.00160 53 3S -0.02498 -0.01064 0.00516 0.00149 -0.00092 54 3PX 0.00865 -0.00221 0.00100 0.00819 -0.00021 55 3PY -0.01442 -0.00102 -0.00403 -0.00047 -0.00020 56 3PZ 0.00911 0.01143 0.00148 -0.01219 0.00163 57 4XX -0.00020 0.00039 -0.00021 -0.00099 0.00004 58 4YY 0.00124 -0.00020 0.00032 0.00156 -0.00001 59 4ZZ -0.00016 0.00019 0.00006 -0.00081 0.00003 60 4XY -0.00045 0.00002 0.00030 -0.00097 0.00005 61 4XZ -0.00217 -0.00130 0.00099 0.00214 0.00001 62 4YZ 0.00093 0.00052 0.00018 0.00011 0.00002 63 6 H 1S -0.00987 -0.00262 0.00562 0.00043 0.00044 64 2S -0.00883 -0.00236 0.00742 0.00245 0.00051 65 7 H 1S 0.01589 0.00003 0.00332 0.01156 -0.00017 66 2S 0.01710 0.00284 0.00126 0.01383 -0.00004 67 8 H 1S -0.00169 0.00983 -0.00808 -0.02088 0.00039 68 2S 0.00954 0.01179 -0.01311 -0.01961 -0.00015 69 9 H 1S 0.05174 0.01980 -0.00617 -0.02589 0.00002 70 2S 0.06038 0.02769 -0.01535 -0.03455 -0.00018 71 10 H 1S -0.02245 -0.00080 0.01456 0.01482 0.00095 72 2S -0.01664 0.00144 0.01549 0.01239 0.00041 73 11 C 1S 0.01281 0.00686 0.00020 -0.00177 -0.00207 74 2S -0.02078 -0.00998 0.00071 0.00523 0.00390 75 2PX 0.06432 0.01747 -0.00739 -0.02942 -0.01024 76 2PY -0.00249 0.00047 -0.01358 0.00550 -0.00460 77 2PZ -0.03666 -0.00361 0.01712 -0.00335 0.00010 78 3S -0.02989 -0.02015 0.00180 0.00060 0.00550 79 3PX 0.03185 0.01082 -0.00342 -0.01516 -0.00488 80 3PY 0.00019 0.00482 -0.00508 0.00501 -0.00219 81 3PZ -0.01568 -0.00111 0.00918 -0.00555 0.00009 82 4XX 0.00446 0.00320 -0.00015 -0.00228 0.00006 83 4YY -0.00151 -0.00121 -0.00098 0.00142 0.00001 84 4ZZ -0.00135 -0.00102 0.00088 0.00018 -0.00032 85 4XY -0.00171 0.00003 0.00028 0.00066 0.00040 86 4XZ -0.00581 -0.00291 0.00101 0.00159 0.00018 87 4YZ -0.00009 -0.00081 0.00022 0.00038 -0.00003 88 12 H 1S 0.04830 0.01471 -0.00788 -0.01796 -0.00294 89 2S 0.05572 0.02564 -0.00654 -0.02216 -0.00327 90 13 H 1S -0.01423 -0.00702 -0.01012 0.00980 -0.00034 91 2S -0.00856 -0.00646 -0.01060 0.00884 -0.00125 92 14 H 1S -0.02584 -0.00791 0.01180 -0.00185 -0.00027 93 2S -0.02496 -0.00861 0.01061 0.00541 -0.00194 94 15 C 1S 0.00233 0.00264 -0.01195 0.00314 0.00157 95 2S 0.00716 -0.00822 0.03335 -0.00482 -0.00391 96 2PX 0.04043 0.00363 0.03454 -0.00361 -0.00592 97 2PY -0.11024 0.04124 -0.11116 0.00061 0.00610 98 2PZ -0.00291 0.00109 0.01547 -0.00091 0.00179 99 3S -0.02560 -0.00860 0.03473 -0.01122 -0.00450 100 3PX 0.01070 -0.00353 0.01263 -0.00005 -0.00298 101 3PY -0.02072 0.01921 -0.05481 -0.00111 0.00251 102 3PZ 0.00304 0.00294 0.00851 -0.00374 -0.00018 103 4XX -0.00340 0.00238 -0.00158 -0.00069 0.00028 104 4YY 0.01020 -0.00251 0.00223 -0.00012 -0.00024 105 4ZZ -0.00453 0.00122 -0.00352 0.00128 0.00002 106 4XY -0.00555 -0.00262 -0.00297 -0.00019 0.00034 107 4XZ 0.00057 0.00008 -0.00027 0.00167 -0.00030 108 4YZ -0.00006 0.00007 0.00002 -0.00480 0.00036 109 16 H 1S -0.02288 0.00611 -0.01522 -0.00677 -0.00036 110 2S -0.02248 -0.00441 -0.02172 -0.00719 0.00218 111 17 H 1S -0.02841 0.00584 -0.00933 -0.00646 0.00318 112 2S -0.02508 0.01335 -0.01391 -0.00874 0.00404 113 18 H 1S -0.02268 0.00501 -0.02226 0.01055 -0.00147 114 2S -0.01907 0.00933 -0.02266 0.02395 -0.00214 115 19 Br 1S 0.00598 0.00188 0.00146 -0.00190 0.00094 116 2S -0.03469 -0.00785 -0.00611 0.00859 -0.00348 117 3S 0.03463 0.00316 0.00248 -0.00494 0.00052 118 4S 0.06157 0.00335 0.00263 -0.00732 -0.00040 119 5S -0.03072 -0.00364 -0.00222 -0.00895 0.00760 120 6S -0.09241 0.04790 0.03651 0.01666 0.00191 121 7PX 0.03641 -0.01859 -0.01965 -0.01594 0.00094 122 7PY 0.03418 -0.02052 -0.00053 -0.01134 0.00303 123 7PZ 0.00344 -0.01202 -0.00781 0.00376 0.00159 124 8PX -0.07056 0.05461 0.05411 0.03174 -0.00116 125 8PY -0.04219 0.04945 0.00949 0.01659 -0.00915 126 8PZ 0.00225 0.04154 0.02668 -0.01394 -0.00435 127 9PX 0.10785 -0.09748 -0.09446 -0.05128 0.00130 128 9PY 0.05054 -0.08357 -0.02011 -0.02331 0.01614 129 9PZ -0.01057 -0.07642 -0.04867 0.02477 0.00760 130 10PX 0.05594 -0.06494 -0.06133 -0.03508 -0.00022 131 10PY 0.02030 -0.05239 -0.00965 -0.01397 0.01327 132 10PZ -0.01887 -0.05898 -0.03715 0.01524 0.00682 133 11XX -0.03234 -0.00251 0.00741 0.00786 -0.00038 134 11YY -0.01372 -0.00101 -0.00747 0.00474 -0.00115 135 11ZZ -0.00482 -0.00450 -0.00619 -0.00271 -0.00145 136 11XY -0.02038 0.01093 0.00271 0.00512 0.00119 137 11XZ -0.00857 0.00460 0.00773 -0.00566 0.00067 138 11YZ -0.00301 0.00642 0.00134 -0.00668 0.00038 139 12XX 0.01528 -0.00820 -0.01342 -0.00730 0.00060 140 12YY 0.00136 -0.00989 0.00117 -0.00335 0.00054 141 12ZZ -0.00562 -0.00247 -0.00245 0.00374 -0.00030 142 12XY 0.01739 -0.01040 -0.00387 -0.00519 0.00074 143 12XZ 0.00659 -0.00472 -0.00489 0.00519 0.00006 144 12YZ 0.00314 -0.00468 -0.00080 0.00329 0.00021 145 20 H 1S 0.11073 0.02590 -0.02346 0.10339 -0.00928 146 2S 0.01525 0.02339 -0.01413 0.08417 -0.00751 11 12 13 14 15 11 4YY 0.00149 12 4ZZ -0.00069 0.00182 13 4XY 0.00007 -0.00007 0.00127 14 4XZ 0.00004 0.00036 0.00024 0.00090 15 4YZ 0.00032 -0.00058 0.00002 -0.00027 0.00085 16 2 C 1S 0.00191 -0.00072 0.00177 0.00493 -0.00163 17 2S -0.00416 0.00005 -0.00346 -0.00903 0.00319 18 2PX 0.00632 -0.00318 0.00398 0.00788 -0.00358 19 2PY -0.00682 0.00181 0.00778 -0.00330 -0.00443 20 2PZ -0.00322 -0.01145 -0.00369 -0.00275 0.00188 21 3S -0.00535 -0.00012 -0.00478 -0.01150 0.00309 22 3PX 0.00187 -0.00046 0.00159 0.00358 -0.00224 23 3PY -0.00180 -0.00021 0.00354 -0.00268 -0.00247 24 3PZ -0.00231 -0.00439 -0.00223 -0.00146 0.00029 25 4XX 0.00000 -0.00056 0.00032 0.00007 0.00011 26 4YY 0.00061 -0.00040 -0.00019 0.00031 0.00004 27 4ZZ -0.00047 0.00114 0.00009 0.00002 -0.00038 28 4XY -0.00007 0.00007 0.00044 0.00023 -0.00011 29 4XZ 0.00031 0.00016 0.00027 0.00017 -0.00002 30 4YZ 0.00004 -0.00047 -0.00013 -0.00003 0.00003 31 3 H 1S -0.00249 0.00936 0.00155 -0.00279 -0.00093 32 2S -0.00276 0.01075 0.00166 0.00098 -0.00278 33 4 C 1S -0.00131 0.00055 0.00122 -0.00006 -0.00053 34 2S 0.00222 -0.00115 -0.00257 0.00027 0.00095 35 2PX -0.00243 0.00084 0.00258 0.00029 -0.00130 36 2PY 0.00525 -0.00284 -0.00709 -0.00002 0.00424 37 2PZ 0.00166 -0.00030 -0.00174 0.00023 0.00062 38 3S 0.00429 -0.00437 -0.00249 -0.00013 0.00086 39 3PX -0.00122 0.00030 0.00092 0.00039 -0.00030 40 3PY 0.00429 -0.00205 -0.00314 0.00057 0.00196 41 3PZ 0.00184 -0.00101 -0.00049 0.00006 0.00094 42 4XX -0.00016 0.00005 0.00021 -0.00001 -0.00005 43 4YY 0.00007 -0.00003 -0.00024 -0.00015 0.00014 44 4ZZ -0.00016 0.00015 0.00017 0.00005 -0.00017 45 4XY 0.00012 -0.00013 0.00022 0.00021 -0.00018 46 4XZ 0.00012 0.00008 -0.00001 0.00006 -0.00001 47 4YZ -0.00008 -0.00032 -0.00006 -0.00008 0.00005 48 5 C 1S -0.00035 -0.00007 0.00006 -0.00013 0.00013 49 2S 0.00041 0.00009 0.00013 0.00009 -0.00026 50 2PX -0.00054 0.00089 0.00046 0.00002 0.00041 51 2PY 0.00066 0.00028 0.00043 0.00042 -0.00087 52 2PZ 0.00058 -0.00202 -0.00074 -0.00034 0.00071 53 3S -0.00045 0.00192 -0.00019 0.00078 -0.00039 54 3PX -0.00007 0.00034 0.00025 -0.00028 0.00030 55 3PY -0.00075 0.00125 0.00031 0.00039 -0.00098 56 3PZ 0.00005 -0.00173 -0.00073 -0.00003 0.00065 57 4XX 0.00006 -0.00007 0.00003 -0.00002 0.00000 58 4YY 0.00005 -0.00003 -0.00017 0.00000 0.00011 59 4ZZ -0.00007 0.00002 0.00011 -0.00001 -0.00008 60 4XY -0.00001 -0.00003 0.00010 -0.00000 -0.00003 61 4XZ 0.00006 0.00003 0.00000 0.00002 0.00001 62 4YZ -0.00012 0.00008 0.00013 -0.00001 -0.00006 63 6 H 1S 0.00019 0.00001 0.00045 0.00006 -0.00008 64 2S 0.00019 -0.00013 0.00080 -0.00009 -0.00025 65 7 H 1S -0.00015 0.00015 -0.00058 -0.00008 0.00064 66 2S -0.00022 0.00012 -0.00108 0.00007 0.00059 67 8 H 1S 0.00045 -0.00090 -0.00012 -0.00011 -0.00025 68 2S 0.00059 -0.00081 0.00049 -0.00077 -0.00054 69 9 H 1S -0.00175 0.00004 0.00142 -0.00027 -0.00061 70 2S -0.00225 0.00013 0.00172 -0.00097 -0.00031 71 10 H 1S 0.00033 -0.00032 0.00090 0.00032 -0.00057 72 2S 0.00067 -0.00038 0.00144 0.00099 -0.00057 73 11 C 1S -0.00013 0.00071 -0.00095 -0.00022 0.00018 74 2S -0.00012 -0.00169 0.00185 0.00041 -0.00048 75 2PX 0.00100 0.00374 -0.00492 0.00025 0.00182 76 2PY 0.00043 0.00222 -0.00205 0.00002 0.00104 77 2PZ 0.00002 0.00026 0.00016 0.00093 0.00088 78 3S 0.00135 -0.00393 0.00349 0.00217 0.00077 79 3PX -0.00014 0.00199 -0.00345 -0.00119 0.00070 80 3PY -0.00054 0.00155 -0.00185 -0.00069 0.00044 81 3PZ 0.00056 -0.00065 0.00006 -0.00014 0.00076 82 4XX -0.00029 0.00000 -0.00009 -0.00036 -0.00001 83 4YY 0.00023 -0.00013 -0.00016 0.00011 0.00011 84 4ZZ -0.00000 0.00033 0.00003 0.00014 -0.00004 85 4XY -0.00007 -0.00015 -0.00001 -0.00010 0.00002 86 4XZ 0.00002 0.00015 0.00027 0.00005 -0.00005 87 4YZ 0.00006 0.00005 0.00004 0.00001 -0.00001 88 12 H 1S -0.00015 0.00057 -0.00169 -0.00060 0.00031 89 2S -0.00073 0.00061 -0.00201 -0.00139 0.00043 90 13 H 1S 0.00079 -0.00010 -0.00025 0.00044 0.00049 91 2S 0.00152 -0.00007 -0.00072 0.00077 0.00051 92 14 H 1S 0.00001 0.00093 0.00063 0.00097 0.00025 93 2S -0.00061 0.00321 0.00060 0.00117 -0.00043 94 15 C 1S -0.00642 0.00279 0.00311 -0.00001 -0.00010 95 2S 0.01114 -0.00582 -0.00594 0.00005 0.00030 96 2PX 0.00715 -0.00326 0.00847 0.00173 0.00053 97 2PY -0.00424 0.00840 0.00817 -0.00020 -0.00009 98 2PZ 0.00082 -0.00161 0.00037 -0.00470 0.01170 99 3S 0.01468 -0.00854 -0.00636 -0.00078 0.00118 100 3PX 0.00419 -0.00174 0.00454 0.00028 -0.00006 101 3PY -0.00271 0.00429 0.00406 -0.00007 -0.00038 102 3PZ 0.00064 -0.00021 -0.00019 -0.00185 0.00605 103 4XX -0.00012 0.00007 0.00002 -0.00033 0.00041 104 4YY 0.00006 -0.00024 0.00023 0.00015 0.00003 105 4ZZ -0.00023 0.00049 -0.00014 0.00017 -0.00052 106 4XY 0.00030 -0.00005 0.00073 0.00021 0.00023 107 4XZ 0.00018 0.00019 0.00041 0.00039 -0.00038 108 4YZ 0.00016 -0.00053 0.00022 -0.00036 0.00063 109 16 H 1S 0.00597 -0.00132 0.00603 0.00008 0.00337 110 2S 0.00209 -0.00035 0.00719 0.00083 0.00321 111 17 H 1S -0.00017 -0.00067 -0.00603 -0.00358 0.00435 112 2S -0.00314 0.00021 -0.00390 -0.00443 0.00326 113 18 H 1S 0.00130 0.00236 -0.00229 0.00324 -0.00781 114 2S -0.00216 0.00583 -0.00115 0.00390 -0.00734 115 19 Br 1S 0.00060 0.00046 -0.00001 0.00001 0.00020 116 2S -0.00260 -0.00265 0.00123 0.00032 -0.00059 117 3S 0.00125 0.00265 -0.00297 -0.00089 -0.00029 118 4S 0.00158 0.00452 -0.00587 -0.00179 -0.00086 119 5S 0.00215 -0.00396 0.00946 0.00288 0.00288 120 6S 0.00080 0.00045 0.00030 0.00026 0.00058 121 7PX 0.00081 -0.00263 0.00438 0.00164 0.00204 122 7PY -0.00229 -0.00210 0.00202 0.00171 0.00076 123 7PZ 0.00048 -0.00218 0.00179 -0.00185 -0.00094 124 8PX -0.00484 0.00387 -0.00918 -0.00368 -0.00368 125 8PY 0.00633 0.00162 -0.00402 -0.00387 -0.00091 126 8PZ -0.00210 0.00510 -0.00408 0.00652 0.00321 127 9PX 0.00927 -0.00596 0.01503 0.00609 0.00577 128 9PY -0.01134 -0.00154 0.00656 0.00644 0.00118 129 9PZ 0.00394 -0.00880 0.00681 -0.01202 -0.00577 130 10PX 0.00847 -0.00445 0.01071 0.00464 0.00460 131 10PY -0.01047 -0.00008 0.00422 0.00503 0.00067 132 10PZ 0.00375 -0.00849 0.00527 -0.01151 -0.00462 133 11XX -0.00027 -0.00112 0.00119 0.00062 -0.00015 134 11YY -0.00119 -0.00093 0.00117 0.00022 -0.00017 135 11ZZ -0.00136 -0.00182 0.00066 0.00002 0.00009 136 11XY 0.00082 0.00073 0.00056 0.00017 0.00018 137 11XZ 0.00046 -0.00025 0.00010 -0.00008 0.00042 138 11YZ 0.00015 0.00001 0.00014 -0.00013 0.00021 139 12XX -0.00026 -0.00105 0.00211 0.00042 0.00071 140 12YY 0.00012 -0.00155 0.00080 0.00045 0.00029 141 12ZZ -0.00029 -0.00007 0.00078 0.00023 -0.00028 142 12XY 0.00001 -0.00080 0.00110 0.00059 0.00040 143 12XZ -0.00013 0.00035 0.00072 0.00043 -0.00050 144 12YZ 0.00002 -0.00004 0.00032 0.00020 -0.00012 145 20 H 1S -0.00822 0.01534 -0.00132 0.00632 -0.00868 146 2S -0.00668 0.01466 -0.00106 0.00589 -0.00738 16 17 18 19 20 16 2 C 1S 2.05150 17 2S -0.05457 0.31128 18 2PX 0.00065 0.00432 0.37674 19 2PY 0.00156 -0.00549 -0.00395 0.39367 20 2PZ 0.00509 -0.00228 0.01287 -0.00716 0.39857 21 3S -0.19382 0.28894 -0.02741 -0.01232 -0.01538 22 3PX -0.00050 0.00228 0.14609 -0.00580 0.00813 23 3PY 0.00038 -0.00175 -0.00765 0.16696 -0.01432 24 3PZ -0.00163 -0.00136 0.00011 0.00179 0.15975 25 4XX -0.01443 -0.00635 -0.00029 0.00682 0.00984 26 4YY -0.01466 -0.00591 0.00810 -0.01275 0.00284 27 4ZZ -0.01672 -0.00181 -0.00905 0.00791 -0.01670 28 4XY 0.00039 -0.00079 0.01039 0.00732 0.00253 29 4XZ -0.00083 0.00174 0.00898 0.00258 -0.01294 30 4YZ 0.00074 -0.00148 0.00268 0.00025 0.01147 31 3 H 1S -0.05331 0.09995 -0.07144 0.07263 -0.25098 32 2S -0.00530 0.01556 -0.05973 0.06869 -0.22678 33 4 C 1S 0.01078 -0.01906 -0.01348 0.06210 -0.00344 34 2S -0.01992 0.03164 0.02650 -0.12446 0.00574 35 2PX 0.01537 -0.03022 -0.00151 0.07134 -0.00473 36 2PY -0.06197 0.12984 0.07191 -0.30154 0.00170 37 2PZ -0.00725 0.01304 0.00608 -0.02543 0.00761 38 3S 0.00337 0.00842 0.03218 -0.14107 0.02710 39 3PX 0.00391 -0.00971 0.00201 0.03255 -0.00103 40 3PY -0.01308 0.03827 0.03772 -0.14264 -0.01006 41 3PZ -0.00196 0.00437 0.00874 -0.01582 0.01011 42 4XX 0.00192 -0.00438 -0.00444 0.00609 0.00111 43 4YY -0.00633 0.01147 0.00556 -0.00720 -0.00112 44 4ZZ 0.00229 -0.00499 -0.00275 0.00874 -0.00153 45 4XY 0.00223 -0.00417 0.00776 0.00635 0.00146 46 4XZ -0.00009 0.00000 0.00103 0.00091 -0.00302 47 4YZ 0.00004 0.00026 0.00100 -0.00085 0.01045 48 5 C 1S -0.00242 0.00457 0.00326 -0.00883 0.00693 49 2S 0.00415 -0.01064 -0.00716 0.02135 -0.01432 50 2PX -0.00276 0.00565 -0.00244 -0.01387 0.00540 51 2PY 0.01046 -0.02481 -0.01307 0.03872 -0.01272 52 2PZ -0.00323 0.01347 0.00914 -0.02708 0.01943 53 3S 0.00579 -0.01003 -0.01532 0.02614 -0.05145 54 3PX -0.00192 0.00294 -0.00812 -0.01212 0.00468 55 3PY 0.00769 -0.01457 -0.01335 0.02855 -0.00875 56 3PZ -0.00141 0.00713 0.00953 -0.02318 0.02948 57 4XX 0.00000 -0.00040 -0.00031 0.00123 -0.00001 58 4YY -0.00184 0.00360 0.00234 -0.00810 0.00171 59 4ZZ 0.00063 -0.00195 -0.00111 0.00449 -0.00046 60 4XY 0.00075 -0.00149 -0.00049 0.00387 -0.00062 61 4XZ -0.00010 -0.00001 0.00023 -0.00066 0.00021 62 4YZ 0.00071 -0.00121 -0.00108 0.00489 -0.00042 63 6 H 1S 0.00392 -0.00772 -0.00622 0.01504 -0.00242 64 2S 0.00365 -0.00864 -0.00228 0.02547 0.00031 65 7 H 1S -0.00836 0.01778 0.00897 -0.03599 0.00471 66 2S -0.00966 0.02288 0.01414 -0.05413 0.01676 67 8 H 1S 0.00337 -0.00473 -0.00037 0.01232 -0.00361 68 2S 0.00252 -0.00528 -0.00641 0.01713 -0.00092 69 9 H 1S 0.00936 -0.02107 -0.01563 0.02476 0.00979 70 2S 0.01275 -0.02605 -0.03988 0.05226 0.02003 71 10 H 1S 0.00787 -0.02001 0.00517 0.03143 0.01142 72 2S 0.01151 -0.02434 0.02650 0.06314 0.01518 73 11 C 1S 0.01056 -0.01855 -0.05221 -0.03406 -0.01977 74 2S -0.01962 0.03139 0.10227 0.06713 0.03892 75 2PX 0.04970 -0.10407 -0.19819 -0.14156 -0.07459 76 2PY 0.03334 -0.07033 -0.14173 -0.08239 -0.04550 77 2PZ 0.01338 -0.03037 -0.06538 -0.04449 -0.01332 78 3S 0.00731 0.00401 0.13920 0.07712 0.06544 79 3PX 0.00918 -0.02908 -0.11006 -0.07127 -0.03977 80 3PY 0.00532 -0.01895 -0.07209 -0.04281 -0.02216 81 3PZ 0.00273 -0.00902 -0.03260 -0.02781 -0.00410 82 4XX -0.00327 0.00541 -0.00310 0.00753 0.00376 83 4YY -0.00040 0.00026 0.00196 -0.01016 0.00123 84 4ZZ 0.00144 -0.00368 -0.00551 -0.00171 -0.00804 85 4XY -0.00423 0.00824 0.00763 0.00082 0.00378 86 4XZ -0.00207 0.00355 0.00328 0.00361 -0.00785 87 4YZ -0.00141 0.00249 0.00345 0.00021 -0.00309 88 12 H 1S 0.00800 -0.01927 -0.02898 -0.00657 0.00496 89 2S 0.01027 -0.02223 -0.06257 -0.00845 0.01330 90 13 H 1S 0.00736 -0.01878 -0.01634 -0.03186 -0.00015 91 2S 0.00935 -0.01958 -0.02377 -0.06715 -0.00561 92 14 H 1S 0.00605 -0.01867 -0.02465 -0.00894 -0.02776 93 2S 0.00820 -0.02114 -0.04533 -0.00499 -0.06825 94 15 C 1S -0.00315 0.00538 -0.00850 0.00864 0.00209 95 2S 0.00545 -0.01115 0.01775 -0.02037 -0.00654 96 2PX 0.00819 -0.01537 0.01599 -0.01520 -0.01799 97 2PY -0.00790 0.01921 -0.03269 0.02313 0.01752 98 2PZ -0.00666 0.01336 -0.01909 0.01027 -0.00483 99 3S 0.01144 -0.01740 0.04064 -0.04944 0.00631 100 3PX 0.00528 -0.00935 0.00743 -0.00264 -0.02005 101 3PY -0.00465 0.01019 -0.02604 0.02536 0.01179 102 3PZ -0.00422 0.00760 -0.01488 0.00099 -0.01230 103 4XX -0.00117 0.00210 -0.00301 0.00212 0.00259 104 4YY 0.00011 -0.00068 0.00006 -0.00078 -0.00043 105 4ZZ -0.00013 0.00005 0.00019 -0.00018 -0.00105 106 4XY 0.00078 -0.00132 0.00400 -0.00234 -0.00323 107 4XZ 0.00088 -0.00192 0.00330 -0.00238 -0.00167 108 4YZ -0.00090 0.00180 -0.00476 0.00203 0.00278 109 16 H 1S 0.00231 -0.00251 0.00137 -0.00773 -0.00713 110 2S 0.00066 -0.00138 0.00312 -0.00798 -0.00729 111 17 H 1S -0.00827 0.01606 -0.02599 0.01506 0.01721 112 2S -0.01053 0.02139 -0.04485 0.03350 0.02571 113 18 H 1S 0.00486 -0.00939 0.01743 -0.01004 -0.00332 114 2S 0.00309 -0.00788 0.01439 -0.00419 -0.02450 115 19 Br 1S -0.00036 0.00131 -0.00194 -0.00086 -0.00034 116 2S 0.00239 -0.00730 0.01280 0.00536 0.00197 117 3S -0.00286 0.00682 -0.01521 -0.00604 -0.00214 118 4S -0.00483 0.01135 -0.02677 -0.00983 -0.00216 119 5S 0.00434 -0.00767 0.02960 0.01040 0.00296 120 6S 0.00066 0.00008 0.00881 0.00269 -0.00056 121 7PX 0.00333 -0.00366 0.01076 0.00140 -0.00425 122 7PY 0.00054 0.00049 0.00292 0.00023 0.00060 123 7PZ -0.00165 0.00305 -0.00345 0.00174 0.00018 124 8PX -0.00914 0.01599 -0.03609 -0.00649 0.01214 125 8PY -0.00091 0.00190 -0.01099 -0.00131 -0.00254 126 8PZ 0.00528 -0.00897 0.01198 -0.00489 -0.00052 127 9PX 0.01644 -0.03140 0.07031 0.01408 -0.02167 128 9PY 0.00145 -0.00483 0.02226 0.00317 0.00534 129 9PZ -0.00980 0.01641 -0.02295 0.00864 0.00093 130 10PX 0.01443 -0.02689 0.07027 0.01380 -0.01972 131 10PY -0.00033 -0.00011 0.01677 0.00476 0.01156 132 10PZ -0.01085 0.01924 -0.02806 0.01148 0.00954 133 11XX 0.00214 -0.00527 0.01165 0.00352 -0.00178 134 11YY 0.00081 -0.00251 0.00428 0.00277 0.00192 135 11ZZ 0.00113 -0.00269 0.00476 0.00227 0.00331 136 11XY -0.00013 0.00087 0.00099 0.00039 0.00059 137 11XZ -0.00089 0.00132 -0.00278 0.00055 0.00124 138 11YZ -0.00043 0.00155 -0.00251 0.00062 0.00132 139 12XX -0.00001 -0.00070 -0.00443 0.00114 0.00813 140 12YY 0.00141 -0.00315 0.01200 0.00248 0.00260 141 12ZZ 0.00076 -0.00172 0.00825 0.00439 -0.00345 142 12XY 0.00094 -0.00221 0.00029 -0.00062 0.00002 143 12XZ 0.00121 -0.00308 0.00768 0.00091 -0.00239 144 12YZ 0.00085 -0.00156 0.00595 -0.00088 -0.00201 145 20 H 1S 0.00844 -0.02221 0.01711 -0.00101 -0.03573 146 2S 0.01119 -0.02589 0.02212 0.01083 -0.08159 21 22 23 24 25 21 3S 0.32354 22 3PX -0.01358 0.06176 23 3PY 0.00005 -0.00485 0.08128 24 3PZ 0.00253 -0.00036 -0.00223 0.06945 25 4XX -0.00689 0.00006 0.00248 0.00337 0.00118 26 4YY -0.00496 0.00282 -0.00482 0.00143 -0.00019 27 4ZZ 0.00100 -0.00330 0.00337 -0.00643 -0.00031 28 4XY -0.00146 0.00342 0.00225 0.00132 0.00018 29 4XZ 0.00211 0.00252 0.00115 -0.00504 -0.00042 30 4YZ -0.00247 0.00108 -0.00074 0.00430 0.00029 31 3 H 1S 0.10909 -0.02999 0.03811 -0.09839 -0.00719 32 2S 0.02344 -0.02466 0.03226 -0.08761 -0.00585 33 4 C 1S -0.00130 -0.00311 0.01337 -0.00398 0.00191 34 2S 0.01489 0.00689 -0.03697 0.00626 -0.00442 35 2PX -0.05039 0.01502 0.03601 -0.01583 0.00483 36 2PY 0.12075 0.03689 -0.13190 -0.00913 -0.00674 37 2PZ 0.03474 -0.00290 0.00159 0.00867 -0.00180 38 3S -0.00169 0.00900 -0.03831 0.01703 -0.00428 39 3PX -0.02086 0.00777 0.01422 -0.00712 0.00214 40 3PY 0.02997 0.01808 -0.05960 -0.01058 -0.00291 41 3PZ 0.00997 0.00108 -0.00163 0.00341 0.00000 42 4XX -0.00562 -0.00178 0.00234 0.00029 0.00031 43 4YY 0.01257 0.00225 -0.00392 -0.00064 -0.00034 44 4ZZ -0.00533 -0.00095 0.00431 -0.00041 0.00017 45 4XY -0.00514 0.00253 0.00267 0.00101 0.00015 46 4XZ 0.00192 -0.00122 0.00017 -0.00006 -0.00026 47 4YZ -0.00108 0.00017 -0.00066 0.00447 0.00022 48 5 C 1S 0.00591 0.00250 -0.00698 0.00356 -0.00004 49 2S -0.00829 -0.00384 0.01356 -0.00587 -0.00027 50 2PX 0.01917 -0.01883 -0.01656 0.00743 -0.00001 51 2PY -0.05794 -0.01512 0.04502 0.00822 -0.00076 52 2PZ -0.01905 0.01001 -0.01810 0.00371 0.00085 53 3S -0.00452 -0.00683 0.01385 -0.01845 -0.00155 54 3PX 0.00995 -0.01123 -0.00881 0.00397 -0.00005 55 3PY -0.02834 -0.00915 0.02428 0.00370 -0.00051 56 3PZ -0.00972 0.00728 -0.01408 0.01080 0.00052 57 4XX -0.00208 0.00001 0.00080 0.00000 0.00005 58 4YY 0.00589 0.00095 -0.00497 0.00013 -0.00010 59 4ZZ -0.00324 -0.00054 0.00296 0.00016 0.00007 60 4XY -0.00305 -0.00058 0.00220 0.00007 0.00010 61 4XZ 0.00094 -0.00160 -0.00017 0.00114 -0.00014 62 4YZ -0.00110 -0.00067 0.00130 -0.00014 0.00013 63 6 H 1S -0.02043 -0.01383 0.00927 0.00530 0.00002 64 2S -0.01980 -0.01273 0.01264 0.00639 0.00049 65 7 H 1S 0.04524 0.00573 -0.03321 -0.00532 -0.00017 66 2S 0.04650 0.00821 -0.04008 0.00058 -0.00050 67 8 H 1S -0.02562 0.01282 0.01060 -0.00721 0.00057 68 2S -0.02490 0.00985 0.01451 -0.00770 0.00115 69 9 H 1S -0.04758 0.00376 0.01539 -0.00412 0.00273 70 2S -0.04891 -0.00463 0.02415 -0.00150 0.00428 71 10 H 1S -0.02527 -0.00948 0.01323 0.01373 -0.00074 72 2S -0.03570 -0.00056 0.02146 0.01073 0.00099 73 11 C 1S 0.00059 -0.01114 -0.00627 -0.00692 -0.00345 74 2S 0.00678 0.02904 0.01856 0.01397 0.00567 75 2PX -0.08949 -0.07614 -0.05646 -0.03313 0.00464 76 2PY -0.04968 -0.05635 -0.02863 -0.01120 -0.00677 77 2PZ -0.00952 -0.03427 -0.03029 -0.00842 -0.00429 78 3S -0.02779 0.03984 0.01684 0.02288 0.00713 79 3PX -0.01544 -0.04191 -0.02556 -0.01582 0.00157 80 3PY -0.00504 -0.02769 -0.01526 -0.00496 -0.00374 81 3PZ 0.00152 -0.01607 -0.01620 -0.00453 -0.00193 82 4XX 0.00468 -0.00091 0.00336 0.00156 0.00039 83 4YY 0.00012 0.00097 -0.00393 0.00070 -0.00048 84 4ZZ -0.00266 -0.00258 -0.00120 -0.00351 -0.00005 85 4XY 0.00767 0.00310 0.00010 0.00147 -0.00020 86 4XZ 0.00417 0.00087 0.00138 -0.00312 -0.00054 87 4YZ 0.00186 0.00160 0.00024 -0.00145 0.00004 88 12 H 1S -0.03208 -0.01091 -0.00173 -0.00017 0.00774 89 2S -0.02824 -0.02106 -0.00062 0.00365 0.00596 90 13 H 1S -0.01960 -0.00982 -0.01265 0.00364 -0.00264 91 2S -0.01831 -0.00884 -0.02504 0.00018 -0.00374 92 14 H 1S -0.01370 -0.01916 -0.01388 -0.01455 0.00021 93 2S -0.01240 -0.02381 -0.00802 -0.02885 -0.00198 94 15 C 1S 0.01127 -0.00446 0.00540 0.00192 -0.00033 95 2S -0.02046 0.00726 -0.00667 -0.00457 0.00038 96 2PX -0.05501 0.01145 -0.00806 -0.02791 0.00042 97 2PY 0.01905 -0.01161 0.00188 0.00911 -0.00098 98 2PZ 0.04169 -0.01898 -0.00793 -0.00868 -0.00030 99 3S -0.03025 0.01392 -0.01223 -0.00318 0.00032 100 3PX -0.02520 0.00496 0.00253 -0.01793 -0.00003 101 3PY 0.00744 -0.00772 0.00630 0.00475 0.00057 102 3PZ 0.01522 -0.01107 -0.00730 -0.01014 -0.00006 103 4XX 0.00359 -0.00169 0.00035 0.00114 -0.00004 104 4YY -0.00204 0.00051 -0.00039 -0.00098 0.00021 105 4ZZ -0.00019 0.00040 0.00021 0.00030 -0.00013 106 4XY -0.00184 0.00145 -0.00139 -0.00172 -0.00001 107 4XZ -0.00447 0.00197 -0.00118 -0.00131 -0.00005 108 4YZ 0.00222 -0.00245 0.00070 0.00079 0.00024 109 16 H 1S -0.01793 0.00082 -0.00955 -0.01369 0.00011 110 2S -0.01011 0.00111 -0.01151 -0.00977 0.00004 111 17 H 1S 0.04552 -0.01738 0.00360 0.01531 -0.00008 112 2S 0.05412 -0.02402 0.01431 0.01991 -0.00007 113 18 H 1S -0.02490 0.01414 0.00169 0.00526 -0.00059 114 2S -0.02152 0.01262 -0.00060 -0.00412 -0.00162 115 19 Br 1S 0.00149 0.00526 -0.00025 0.00065 -0.00098 116 2S -0.00902 -0.02369 0.00166 -0.00304 0.00471 117 3S 0.00958 0.01343 -0.00199 0.00191 -0.00322 118 4S 0.01599 0.01872 -0.00343 0.00312 -0.00488 119 5S -0.01577 0.01300 0.00438 -0.00064 0.00139 120 6S 0.00759 0.00101 -0.00029 0.00548 -0.00340 121 7PX -0.02769 0.01842 0.00250 -0.00547 0.00163 122 7PY -0.00565 0.01264 -0.00140 0.00550 0.00081 123 7PZ 0.01629 -0.00368 0.00857 0.00069 0.00008 124 8PX 0.06467 -0.02283 -0.00334 0.02268 -0.00477 125 8PY -0.00791 -0.01314 0.01085 -0.01585 -0.00199 126 8PZ -0.06025 0.00488 -0.03430 -0.00576 -0.00006 127 9PX -0.11084 0.02985 0.00501 -0.04318 0.00875 128 9PY 0.02237 0.01463 -0.02167 0.02827 0.00352 129 9PZ 0.11297 -0.00696 0.06466 0.01174 0.00003 130 10PX -0.09194 0.02768 0.00437 -0.03588 0.00578 131 10PY 0.02579 0.01092 -0.01959 0.02898 0.00186 132 10PZ 0.10545 -0.01044 0.05902 0.01418 -0.00000 133 11XX 0.00150 -0.00530 0.00223 0.00217 0.00210 134 11YY -0.00537 -0.01259 0.00107 -0.00315 0.00175 135 11ZZ -0.00986 -0.00946 -0.00061 -0.00254 0.00199 136 11XY 0.00114 0.00110 0.00363 -0.00021 0.00005 137 11XZ 0.00311 -0.00438 -0.00441 0.00050 -0.00033 138 11YZ -0.00370 0.00075 -0.00135 -0.00062 -0.00005 139 12XX -0.00606 -0.00434 -0.00028 0.00054 0.00176 140 12YY -0.00471 0.00119 0.00083 0.00035 0.00120 141 12ZZ -0.00251 0.00015 0.00196 -0.00247 0.00052 142 12XY -0.00473 0.00094 -0.00087 -0.00090 0.00089 143 12XZ -0.00340 0.00419 0.00094 -0.00153 0.00013 144 12YZ -0.00048 0.00251 -0.00011 -0.00066 0.00002 145 20 H 1S -0.03499 0.02336 -0.01191 -0.01651 -0.00324 146 2S -0.03618 0.01844 -0.00534 -0.03109 -0.00458 26 27 28 29 30 26 4YY 0.00142 27 4ZZ -0.00057 0.00157 28 4XY 0.00006 -0.00022 0.00103 29 4XZ -0.00001 0.00041 0.00028 0.00105 30 4YZ 0.00026 -0.00054 0.00009 -0.00034 0.00077 31 3 H 1S -0.00757 0.01397 -0.00241 0.00807 -0.00860 32 2S -0.00615 0.01406 -0.00180 0.00755 -0.00803 33 4 C 1S -0.00645 0.00241 0.00213 0.00021 -0.00056 34 2S 0.01145 -0.00500 -0.00411 -0.00030 0.00074 35 2PX -0.00570 0.00256 -0.00940 -0.00205 -0.00066 36 2PY 0.00616 -0.00733 -0.00590 -0.00025 0.00021 37 2PZ 0.00003 -0.00034 -0.00057 0.00335 -0.01060 38 3S 0.01379 -0.00748 -0.00411 -0.00135 0.00185 39 3PX -0.00268 0.00114 -0.00427 -0.00061 -0.00013 40 3PY 0.00376 -0.00361 -0.00302 0.00016 -0.00020 41 3PZ 0.00000 -0.00115 -0.00021 0.00111 -0.00449 42 4XX -0.00014 0.00014 0.00002 -0.00026 0.00039 43 4YY -0.00004 -0.00020 0.00017 0.00024 -0.00010 44 4ZZ -0.00028 0.00038 -0.00005 0.00005 -0.00020 45 4XY 0.00024 -0.00017 0.00061 0.00019 0.00027 46 4XZ 0.00016 0.00009 0.00058 0.00037 -0.00024 47 4YZ 0.00021 -0.00051 0.00021 -0.00038 0.00059 48 5 C 1S -0.00038 -0.00078 0.00031 -0.00060 0.00158 49 2S 0.00027 0.00121 -0.00063 0.00125 -0.00314 50 2PX -0.00051 -0.00050 0.00071 -0.00073 0.00177 51 2PY 0.00143 0.00171 -0.00132 0.00187 -0.00523 52 2PZ -0.00101 -0.00125 0.00145 -0.00246 0.00699 53 3S -0.00069 0.00344 -0.00087 0.00254 -0.00493 54 3PX 0.00003 -0.00045 0.00014 -0.00087 0.00074 55 3PY -0.00012 0.00183 -0.00046 0.00089 -0.00262 56 3PZ 0.00074 -0.00204 0.00064 -0.00197 0.00419 57 4XX -0.00005 0.00003 0.00013 -0.00004 0.00015 58 4YY 0.00008 -0.00026 -0.00003 -0.00005 0.00014 59 4ZZ 0.00011 0.00008 -0.00009 -0.00001 -0.00002 60 4XY -0.00011 0.00011 -0.00002 0.00003 0.00003 61 4XZ 0.00023 -0.00008 0.00029 0.00010 -0.00008 62 4YZ -0.00028 0.00017 0.00024 -0.00004 0.00020 63 6 H 1S -0.00014 0.00064 0.00092 0.00017 0.00055 64 2S -0.00046 0.00058 0.00192 0.00041 0.00142 65 7 H 1S -0.00030 -0.00109 0.00042 -0.00060 0.00165 66 2S 0.00022 -0.00181 0.00040 -0.00097 0.00219 67 8 H 1S -0.00052 0.00065 -0.00057 -0.00029 0.00066 68 2S -0.00118 0.00075 -0.00113 -0.00098 0.00133 69 9 H 1S 0.00025 0.00003 -0.00611 -0.00347 0.00427 70 2S -0.00309 0.00100 -0.00492 -0.00415 0.00361 71 10 H 1S 0.00496 -0.00134 0.00602 0.00028 0.00392 72 2S 0.00174 -0.00079 0.00680 0.00089 0.00350 73 11 C 1S -0.00068 0.00191 -0.00492 -0.00208 -0.00162 74 2S 0.00053 -0.00412 0.00923 0.00381 0.00288 75 2PX -0.00336 0.00473 -0.00842 -0.00479 -0.00436 76 2PY 0.00951 0.00156 -0.00257 -0.00438 -0.00070 77 2PZ -0.00124 0.00645 -0.00464 0.00753 0.00304 78 3S 0.00164 -0.00662 0.01189 0.00437 0.00435 79 3PX -0.00219 0.00276 -0.00491 -0.00249 -0.00277 80 3PY 0.00421 0.00110 -0.00158 -0.00223 -0.00033 81 3PZ -0.00045 0.00262 -0.00285 0.00330 0.00173 82 4XX -0.00059 -0.00000 -0.00001 -0.00036 -0.00005 83 4YY 0.00095 -0.00048 -0.00001 -0.00026 0.00005 84 4ZZ -0.00041 0.00072 -0.00031 0.00052 -0.00015 85 4XY -0.00003 -0.00024 0.00014 0.00017 0.00012 86 4XZ -0.00006 0.00049 0.00003 0.00074 -0.00008 87 4YZ -0.00011 -0.00001 0.00002 0.00006 -0.00013 88 12 H 1S -0.00322 -0.00184 0.00096 -0.00403 -0.00167 89 2S -0.00338 -0.00073 -0.00169 -0.00535 -0.00127 90 13 H 1S 0.00771 -0.00254 0.00274 -0.00172 0.00093 91 2S 0.00740 -0.00222 -0.00013 -0.00236 0.00007 92 14 H 1S -0.00259 0.00462 -0.00068 0.00667 0.00152 93 2S -0.00324 0.00715 -0.00240 0.00617 -0.00062 94 15 C 1S -0.00135 0.00062 0.00098 -0.00009 -0.00052 95 2S 0.00229 -0.00140 -0.00199 0.00022 0.00099 96 2PX 0.00292 -0.00096 -0.00310 -0.00010 0.00136 97 2PY -0.00475 0.00318 0.00534 -0.00010 -0.00359 98 2PZ -0.00177 0.00080 0.00095 0.00004 -0.00003 99 3S 0.00434 -0.00409 -0.00200 0.00052 0.00118 100 3PX 0.00149 -0.00018 -0.00131 0.00027 0.00013 101 3PY -0.00346 0.00200 0.00233 -0.00089 -0.00151 102 3PZ -0.00141 0.00090 -0.00001 0.00023 -0.00047 103 4XX -0.00019 0.00006 0.00013 -0.00008 0.00000 104 4YY 0.00007 -0.00008 -0.00020 -0.00013 0.00010 105 4ZZ -0.00010 0.00019 0.00014 0.00008 -0.00017 106 4XY 0.00010 -0.00007 0.00023 0.00025 -0.00018 107 4XZ 0.00019 0.00003 -0.00003 0.00006 -0.00001 108 4YZ -0.00017 -0.00020 -0.00009 -0.00011 0.00005 109 16 H 1S 0.00029 -0.00001 0.00040 0.00026 -0.00053 110 2S 0.00022 -0.00004 0.00113 0.00071 -0.00067 111 17 H 1S -0.00217 0.00047 0.00140 -0.00041 -0.00039 112 2S -0.00275 0.00091 0.00121 -0.00115 -0.00019 113 18 H 1S 0.00073 0.00052 0.00035 0.00038 -0.00075 114 2S -0.00016 0.00255 0.00074 0.00094 -0.00161 115 19 Br 1S -0.00001 -0.00031 -0.00015 0.00015 -0.00011 116 2S 0.00007 0.00130 0.00087 -0.00054 0.00055 117 3S -0.00008 -0.00051 -0.00087 0.00007 -0.00045 118 4S -0.00021 -0.00068 -0.00150 -0.00013 -0.00066 119 5S 0.00008 -0.00155 0.00123 0.00106 0.00006 120 6S 0.00139 0.00107 -0.00000 0.00149 0.00083 121 7PX 0.00084 -0.00023 0.00115 0.00067 -0.00033 122 7PY 0.00021 0.00007 0.00064 0.00013 -0.00003 123 7PZ 0.00012 0.00005 -0.00023 -0.00030 -0.00017 124 8PX 0.00038 0.00248 -0.00333 -0.00118 0.00100 125 8PY 0.00016 0.00091 -0.00158 -0.00024 0.00053 126 8PZ -0.00025 0.00033 0.00054 0.00074 0.00019 127 9PX -0.00149 -0.00505 0.00610 0.00203 -0.00178 128 9PY -0.00046 -0.00203 0.00284 0.00044 -0.00108 129 9PZ 0.00040 -0.00078 -0.00095 -0.00125 -0.00023 130 10PX -0.00038 -0.00387 0.00498 0.00257 -0.00103 131 10PY -0.00031 -0.00119 0.00239 0.00039 -0.00060 132 10PZ 0.00027 -0.00099 -0.00126 -0.00129 0.00017 133 11XX 0.00052 0.00071 0.00060 0.00007 0.00023 134 11YY -0.00029 0.00049 0.00032 -0.00030 0.00018 135 11ZZ -0.00013 0.00011 0.00035 -0.00023 0.00034 136 11XY 0.00018 0.00027 0.00004 0.00015 0.00006 137 11XZ -0.00014 -0.00018 -0.00015 -0.00018 -0.00007 138 11YZ 0.00006 0.00008 -0.00006 0.00002 -0.00007 139 12XX -0.00048 -0.00047 0.00048 -0.00062 0.00002 140 12YY 0.00021 -0.00063 0.00020 0.00013 0.00026 141 12ZZ -0.00015 0.00033 0.00024 0.00017 -0.00005 142 12XY -0.00017 -0.00040 0.00000 -0.00014 -0.00004 143 12XZ -0.00004 0.00017 0.00031 0.00004 -0.00015 144 12YZ 0.00017 -0.00004 0.00027 0.00011 0.00000 145 20 H 1S -0.00170 0.00811 0.00152 -0.00211 -0.00146 146 2S -0.00178 0.00906 0.00152 0.00162 -0.00292 31 32 33 34 35 31 3 H 1S 0.21732 32 2S 0.17675 0.16891 33 4 C 1S 0.00929 0.01205 2.05113 34 2S -0.01956 -0.02314 -0.05378 0.30515 35 2PX 0.01022 0.02022 0.00137 -0.00208 0.41012 36 2PY -0.02637 -0.05958 0.00192 -0.00268 0.01235 37 2PZ 0.01586 0.03190 0.00389 -0.00107 0.00019 38 3S -0.04881 -0.05056 -0.18476 0.28186 -0.01453 39 3PX 0.00532 0.00998 0.00074 -0.00092 0.18132 40 3PY -0.01512 -0.02651 -0.00081 -0.00125 0.01215 41 3PZ -0.00105 0.00472 0.00200 -0.00622 0.00914 42 4XX -0.00102 -0.00053 -0.01795 -0.00003 0.00203 43 4YY 0.00229 -0.00082 -0.01541 -0.00552 -0.00799 44 4ZZ 0.00181 0.00347 -0.01625 -0.00366 0.00641 45 4XY -0.00285 -0.00167 -0.00094 0.00203 -0.01051 46 4XZ 0.00214 0.00232 0.00046 -0.00090 -0.02046 47 4YZ -0.00734 -0.00720 -0.00102 0.00194 -0.00580 48 5 C 1S -0.00748 -0.00938 0.01086 -0.01976 -0.01195 49 2S 0.01525 0.02052 -0.02008 0.03269 0.02449 50 2PX -0.00715 -0.01208 0.01223 -0.02486 -0.00332 51 2PY 0.01873 0.03890 -0.03032 0.06142 0.02632 52 2PZ -0.02998 -0.04451 0.05498 -0.11500 -0.05430 53 3S 0.04277 0.04902 0.00347 0.01095 0.02150 54 3PX -0.00502 -0.00856 0.00291 -0.00793 0.00027 55 3PY 0.01403 0.02590 -0.00699 0.01942 0.01369 56 3PZ -0.03036 -0.03640 0.01231 -0.03568 -0.02739 57 4XX -0.00035 -0.00062 0.00176 -0.00415 -0.00390 58 4YY -0.00180 -0.00294 0.00059 -0.00168 -0.00093 59 4ZZ 0.00069 0.00135 -0.00472 0.00765 0.00339 60 4XY 0.00053 0.00092 0.00079 -0.00156 0.00258 61 4XZ -0.00018 0.00006 -0.00170 0.00319 -0.01053 62 4YZ 0.00042 0.00020 0.00376 -0.00724 -0.00334 63 6 H 1S 0.00035 0.00193 0.00678 -0.01836 -0.02302 64 2S -0.00120 -0.00020 0.00876 -0.02051 -0.05011 65 7 H 1S -0.00795 -0.01878 0.00857 -0.01969 -0.00850 66 2S -0.01748 -0.02729 0.01007 -0.02094 -0.01749 67 8 H 1S 0.00049 -0.00022 0.00704 -0.01893 0.01516 68 2S -0.00050 -0.00344 0.00936 -0.02178 0.04241 69 9 H 1S -0.01232 -0.01175 -0.05244 0.10039 0.21715 70 2S -0.01097 -0.01011 -0.00583 0.01989 0.20242 71 10 H 1S -0.01671 -0.01543 -0.05343 0.10238 -0.20784 72 2S -0.01723 -0.01320 -0.00538 0.01930 -0.17156 73 11 C 1S 0.00893 0.01132 -0.00329 0.00579 0.00678 74 2S -0.01986 -0.02269 0.00561 -0.01364 -0.01394 75 2PX 0.02227 0.04417 -0.00195 0.00623 -0.00228 76 2PY 0.00615 0.01239 -0.01194 0.02670 0.01183 77 2PZ 0.02270 0.04754 -0.00227 0.00763 0.01458 78 3S -0.05230 -0.04708 0.01261 -0.02055 -0.04974 79 3PX 0.02276 0.02685 -0.00090 0.00318 0.00229 80 3PY 0.00875 0.00784 -0.00862 0.01455 0.00600 81 3PZ 0.00915 0.01746 -0.00184 0.00521 0.01777 82 4XX 0.00100 -0.00073 0.00077 -0.00213 -0.00073 83 4YY -0.00360 -0.00414 -0.00221 0.00420 0.00116 84 4ZZ 0.00564 0.00720 0.00024 -0.00090 0.00008 85 4XY -0.00057 -0.00223 -0.00038 0.00065 -0.00089 86 4XZ 0.00683 0.00605 0.00005 -0.00005 0.00095 87 4YZ 0.00192 0.00089 -0.00003 0.00006 0.00030 88 12 H 1S -0.01161 -0.01127 0.00519 -0.01164 -0.01071 89 2S -0.01178 -0.01125 0.00231 -0.00714 0.00642 90 13 H 1S -0.01680 -0.01801 -0.00846 0.01740 0.00241 91 2S -0.01726 -0.01741 -0.01118 0.02473 0.01231 92 14 H 1S 0.02830 0.04499 0.00304 -0.00459 0.00220 93 2S 0.05636 0.07102 0.00242 -0.00450 0.00637 94 15 C 1S 0.00488 0.00366 0.00158 -0.00387 0.00312 95 2S -0.00899 -0.00802 -0.00402 0.00721 -0.00654 96 2PX -0.00449 -0.00791 -0.00387 0.00752 -0.00796 97 2PY 0.01506 0.02214 0.00810 -0.01845 0.01284 98 2PZ 0.01020 -0.00850 0.00193 -0.00368 0.00346 99 3S -0.03046 -0.03145 -0.00432 0.01373 -0.01623 100 3PX 0.00448 0.00045 -0.00119 0.00385 -0.00355 101 3PY 0.00938 0.01198 0.00535 -0.01407 0.01255 102 3PZ 0.01225 0.00358 0.00184 -0.00358 0.00638 103 4XX 0.00011 -0.00064 0.00022 -0.00070 0.00057 104 4YY -0.00049 -0.00083 -0.00009 0.00026 -0.00010 105 4ZZ 0.00121 0.00236 0.00007 -0.00044 0.00012 106 4XY 0.00042 0.00054 -0.00026 0.00034 -0.00073 107 4XZ -0.00040 0.00076 -0.00028 0.00060 -0.00086 108 4YZ -0.00052 -0.00208 0.00028 -0.00061 0.00090 109 16 H 1S 0.00120 -0.00175 -0.00032 -0.00050 -0.00105 110 2S 0.00199 0.00055 -0.00073 0.00037 -0.00167 111 17 H 1S 0.00302 -0.00335 0.00273 -0.00588 0.00688 112 2S 0.00568 -0.00301 0.00363 -0.00754 0.00959 113 18 H 1S -0.00139 0.01477 -0.00065 0.00088 -0.00284 114 2S 0.01622 0.03350 0.00081 -0.00098 0.00075 115 19 Br 1S 0.00134 -0.00108 -0.00025 0.00081 -0.00145 116 2S -0.00728 0.00462 0.00169 -0.00483 0.00922 117 3S 0.00663 -0.00203 -0.00209 0.00505 -0.01062 118 4S 0.01007 -0.00342 -0.00345 0.00830 -0.01766 119 5S -0.00814 -0.00707 0.00477 -0.00995 0.02729 120 6S 0.00343 0.00885 -0.00290 0.00650 -0.02140 121 7PX -0.00109 -0.00285 0.00205 -0.00310 0.00396 122 7PY -0.00030 0.00149 -0.00083 0.00179 -0.00387 123 7PZ 0.00008 -0.00498 -0.00065 0.00146 -0.00344 124 8PX 0.00801 0.01208 -0.00548 0.01201 -0.01591 125 8PY 0.00412 -0.00251 0.00246 -0.00616 0.01278 126 8PZ -0.00182 0.01908 0.00243 -0.00310 0.01020 127 9PX -0.01669 -0.02325 0.00984 -0.02354 0.03212 128 9PY -0.00906 0.00341 -0.00464 0.01162 -0.02451 129 9PZ 0.00403 -0.03604 -0.00473 0.00524 -0.01920 130 10PX -0.01350 -0.01710 0.00697 -0.01622 0.01976 131 10PY -0.00822 0.00446 -0.00408 0.01047 -0.02649 132 10PZ 0.00121 -0.03599 -0.00386 0.00448 -0.01657 133 11XX -0.00264 0.00416 0.00112 -0.00181 0.00496 134 11YY -0.00314 0.00122 0.00105 -0.00297 0.00495 135 11ZZ -0.00476 -0.00079 0.00080 -0.00258 0.00497 136 11XY 0.00030 -0.00020 -0.00054 0.00051 -0.00264 137 11XZ -0.00011 -0.00048 -0.00021 0.00087 -0.00156 138 11YZ 0.00014 0.00033 0.00014 -0.00036 0.00102 139 12XX -0.00557 -0.00530 0.00133 -0.00326 0.00485 140 12YY -0.00561 -0.00441 0.00076 -0.00165 0.00681 141 12ZZ 0.00094 0.00254 0.00134 -0.00317 0.00859 142 12XY -0.00177 -0.00203 0.00088 -0.00185 0.00553 143 12XZ -0.00020 0.00093 0.00060 -0.00109 0.00385 144 12YZ -0.00053 -0.00042 -0.00042 0.00085 -0.00295 145 20 H 1S 0.02672 0.05474 0.00388 -0.00512 0.00339 146 2S 0.05472 0.08169 0.00363 -0.00663 0.00839 36 37 38 39 40 36 2PY 0.37998 37 2PZ 0.00554 0.38793 38 3S 0.01741 -0.00654 0.29020 39 3PX 0.00649 0.00085 -0.00838 0.08149 40 3PY 0.17327 0.01309 0.01126 0.00537 0.08497 41 3PZ 0.01101 0.16990 -0.00725 0.00442 0.01179 42 4XX -0.00797 -0.01419 0.00094 0.00079 -0.00382 43 4YY 0.01290 0.00357 -0.00435 -0.00329 0.00515 44 4ZZ -0.00825 0.00512 -0.00294 0.00274 -0.00321 45 4XY -0.00928 -0.00565 0.00234 -0.00457 -0.00426 46 4XZ -0.00566 0.00754 -0.00100 -0.00917 -0.00264 47 4YZ 0.00016 -0.01120 0.00318 -0.00262 -0.00064 48 5 C 1S 0.02441 -0.05989 0.00070 -0.00280 0.00425 49 2S -0.04908 0.12014 0.00858 0.00806 -0.01329 50 2PX 0.02302 -0.05341 -0.02683 -0.00800 0.00731 51 2PY -0.04592 0.12858 0.06998 0.00830 -0.01101 52 2PZ 0.11602 -0.24411 -0.09478 -0.02620 0.05092 53 3S -0.04390 0.14197 -0.01428 0.00779 -0.01141 54 3PX 0.01349 -0.02409 -0.00769 -0.00365 0.00527 55 3PY -0.03040 0.05906 0.02162 0.00452 -0.01070 56 3PZ 0.05781 -0.12428 -0.02442 -0.01283 0.02406 57 4XX 0.00146 -0.00674 -0.00337 -0.00185 0.00085 58 4YY 0.00845 -0.00026 -0.00215 -0.00035 0.00339 59 4ZZ -0.00754 -0.00117 0.00737 0.00151 -0.00334 60 4XY -0.00154 -0.00325 -0.00117 0.00094 -0.00047 61 4XZ -0.00343 0.00346 0.00329 -0.00502 -0.00166 62 4YZ -0.00240 -0.00792 -0.00726 -0.00166 -0.00130 63 6 H 1S -0.00034 -0.02937 -0.01952 -0.01602 0.00338 64 2S -0.01558 -0.05820 -0.01820 -0.02657 -0.00641 65 7 H 1S 0.02502 -0.01458 -0.03491 -0.00352 0.00805 66 2S 0.04983 -0.03037 -0.02821 -0.00685 0.01729 67 8 H 1S 0.01118 -0.02995 -0.02008 0.00826 0.00966 68 2S 0.01357 -0.06020 -0.01835 0.01953 0.01002 69 9 H 1S -0.02347 -0.15474 0.09016 0.09557 -0.01125 70 2S -0.02412 -0.13738 0.01292 0.08878 -0.01098 71 10 H 1S -0.12928 -0.11326 0.09816 -0.09242 -0.06418 72 2S -0.10987 -0.09285 0.01559 -0.07561 -0.05191 73 11 C 1S 0.01058 0.00131 0.01205 0.00450 0.00652 74 2S -0.02380 -0.00305 -0.01797 -0.00682 -0.01202 75 2PX 0.02147 0.01239 -0.00487 -0.00504 0.01740 76 2PY 0.03821 0.00240 0.06478 -0.00207 0.03088 77 2PZ 0.01111 -0.00888 -0.00700 0.01539 -0.00044 78 3S -0.04565 -0.01495 -0.02371 -0.02102 -0.02026 79 3PX 0.02070 0.02068 -0.00219 -0.00131 0.01196 80 3PY 0.02611 -0.00053 0.03110 -0.00056 0.01644 81 3PZ 0.01642 -0.00945 0.00015 0.01195 0.00520 82 4XX -0.00531 -0.00057 -0.00337 -0.00036 -0.00313 83 4YY 0.01070 0.00136 0.00713 0.00009 0.00568 84 4ZZ -0.00208 -0.00023 -0.00305 0.00043 -0.00111 85 4XY 0.00410 0.00051 0.00014 -0.00006 0.00114 86 4XZ -0.00033 0.00007 -0.00086 0.00086 -0.00040 87 4YZ 0.00133 -0.00049 -0.00047 0.00013 0.00057 88 12 H 1S -0.01977 0.00262 -0.02003 -0.00910 -0.00677 89 2S -0.02130 -0.00928 -0.01296 -0.00094 -0.00873 90 13 H 1S 0.03400 0.00271 0.04462 -0.00425 0.02384 91 2S 0.06115 0.01058 0.05109 0.00075 0.03614 92 14 H 1S -0.01063 -0.00510 -0.02325 0.00635 -0.00840 93 2S -0.01774 0.00050 -0.02411 0.00748 -0.01088 94 15 C 1S -0.00897 -0.00220 -0.00501 0.00105 -0.00658 95 2S 0.02017 0.00383 0.01548 -0.00337 0.01673 96 2PX 0.01550 0.00384 0.02587 -0.00271 0.01490 97 2PY -0.03593 -0.00912 -0.03744 -0.00134 -0.03572 98 2PZ -0.00828 0.00256 -0.02003 0.00334 -0.00955 99 3S 0.04725 0.02026 0.02916 -0.00864 0.03667 100 3PX 0.00241 0.00592 0.01467 -0.00254 0.00669 101 3PY -0.02999 -0.01327 -0.02591 0.00234 -0.02391 102 3PZ -0.00019 0.00476 -0.01586 0.00466 -0.00165 103 4XX -0.00164 -0.00058 -0.00157 0.00014 -0.00152 104 4YY 0.00087 0.00034 0.00081 0.00022 0.00083 105 4ZZ -0.00032 -0.00008 -0.00106 -0.00019 -0.00038 106 4XY 0.00129 0.00042 0.00057 -0.00050 0.00024 107 4XZ 0.00153 0.00012 0.00126 -0.00042 0.00092 108 4YZ -0.00155 -0.00010 -0.00046 0.00048 -0.00094 109 16 H 1S 0.00220 0.00110 0.00169 -0.00251 -0.00187 110 2S 0.00183 -0.00000 0.00206 -0.00168 -0.00540 111 17 H 1S -0.01320 -0.00217 -0.01945 0.00236 -0.01174 112 2S -0.02939 -0.00743 -0.01749 0.00275 -0.02116 113 18 H 1S 0.00505 -0.00114 0.00536 -0.00388 0.00389 114 2S -0.00133 0.00315 -0.00512 -0.00098 -0.00111 115 19 Br 1S 0.00024 0.00027 0.00342 -0.00014 -0.00422 116 2S -0.00104 -0.00094 -0.01746 0.00172 0.02076 117 3S 0.00057 -0.00001 0.01377 -0.00312 -0.01508 118 4S 0.00049 -0.00087 0.02186 -0.00546 -0.02363 119 5S 0.00280 0.00442 -0.01037 0.01233 0.00492 120 6S -0.00338 -0.00171 0.00348 -0.00844 -0.00032 121 7PX -0.00104 0.00176 -0.00784 0.00545 0.00027 122 7PY -0.00410 -0.00199 0.00342 -0.00520 -0.00501 123 7PZ -0.00165 -0.00170 0.00532 -0.00232 -0.00059 124 8PX 0.00483 -0.00264 0.02038 -0.00950 -0.00715 125 8PY 0.01244 0.00524 -0.00979 0.00499 0.02271 126 8PZ 0.00463 0.00508 -0.02913 0.01408 0.00379 127 9PX -0.00937 0.00367 -0.03618 0.01530 0.01569 128 9PY -0.02318 -0.00937 0.01868 -0.00570 -0.04402 129 9PZ -0.00838 -0.00947 0.05743 -0.02855 -0.00778 130 10PX -0.00796 0.00382 -0.02708 0.01040 0.01428 131 10PY -0.02121 -0.01079 0.01509 -0.00734 -0.04000 132 10PZ -0.00873 -0.00990 0.05121 -0.02472 -0.00731 133 11XX 0.00004 0.00029 -0.00985 0.00403 0.00844 134 11YY -0.00096 -0.00064 -0.00698 0.00054 0.00879 135 11ZZ -0.00032 -0.00052 -0.00615 -0.00088 0.00906 136 11XY -0.00071 -0.00059 0.00360 -0.00287 0.00111 137 11XZ -0.00041 -0.00067 -0.00361 0.00061 -0.00079 138 11YZ 0.00008 0.00028 0.00017 0.00029 -0.00101 139 12XX -0.00187 -0.00105 -0.00553 0.00178 0.00148 140 12YY 0.00173 0.00087 -0.00119 0.00316 0.00387 141 12ZZ -0.00009 -0.00008 -0.00475 0.00322 0.00257 142 12XY 0.00103 0.00033 -0.00133 0.00276 0.00052 143 12XZ -0.00027 0.00076 -0.00129 0.00132 -0.00018 144 12YZ 0.00004 -0.00096 0.00131 -0.00151 -0.00021 145 20 H 1S -0.01320 -0.00549 -0.03017 0.00060 -0.01286 146 2S -0.02068 -0.00285 -0.03209 0.00372 -0.01401 41 42 43 44 45 41 3PZ 0.07907 42 4XX -0.00615 0.00093 43 4YY 0.00193 -0.00040 0.00129 44 4ZZ 0.00160 0.00016 -0.00036 0.00081 45 4XY -0.00284 0.00028 -0.00021 -0.00002 0.00089 46 4XZ 0.00258 -0.00024 0.00034 -0.00012 0.00050 47 4YZ -0.00488 0.00046 -0.00016 -0.00030 0.00042 48 5 C 1S -0.01502 0.00192 0.00027 -0.00467 0.00101 49 2S 0.03955 -0.00429 -0.00125 0.00778 -0.00190 50 2PX -0.02151 0.00379 0.00138 -0.00376 -0.00275 51 2PY 0.04499 -0.00133 -0.01013 0.00751 0.00191 52 2PZ -0.11443 0.00589 0.00050 0.00008 0.00326 53 3S 0.04664 -0.00546 -0.00080 0.00828 -0.00249 54 3PX -0.00883 0.00182 0.00057 -0.00189 -0.00166 55 3PY 0.01891 -0.00048 -0.00500 0.00397 0.00087 56 3PZ -0.05872 0.00304 0.00003 -0.00029 0.00188 57 4XX -0.00348 0.00020 -0.00013 0.00018 0.00026 58 4YY 0.00063 -0.00021 0.00079 -0.00055 -0.00040 59 4ZZ -0.00081 0.00027 -0.00060 0.00020 0.00025 60 4XY -0.00189 0.00024 -0.00042 0.00028 0.00011 61 4XZ 0.00122 0.00006 0.00001 -0.00021 0.00023 62 4YZ -0.00375 0.00031 0.00002 0.00004 0.00016 63 6 H 1S -0.02351 0.00231 -0.00295 0.00325 0.00073 64 2S -0.03262 0.00359 -0.00265 0.00113 0.00258 65 7 H 1S -0.00254 -0.00133 0.00698 -0.00312 -0.00316 66 2S -0.00726 -0.00091 0.00703 -0.00477 -0.00270 67 8 H 1S -0.02089 -0.00077 -0.00170 0.00515 0.00156 68 2S -0.02785 0.00107 -0.00226 0.00315 0.00094 69 9 H 1S -0.06532 0.00769 -0.00867 0.00138 -0.00216 70 2S -0.05544 0.00692 -0.00741 0.00229 -0.00278 71 10 H 1S -0.05777 0.00601 -0.00288 -0.00294 0.01104 72 2S -0.04384 0.00498 -0.00155 -0.00187 0.00955 73 11 C 1S 0.00089 -0.00020 -0.00098 0.00000 -0.00155 74 2S 0.00008 0.00005 0.00155 -0.00041 0.00317 75 2PX 0.00824 0.00152 -0.00343 0.00010 -0.00467 76 2PY -0.00283 0.00043 -0.00416 0.00087 -0.00618 77 2PZ -0.01593 0.00051 -0.00109 0.00065 -0.00231 78 3S -0.00205 0.00079 0.00140 -0.00108 0.00582 79 3PX 0.00975 -0.00007 -0.00082 -0.00003 -0.00331 80 3PY -0.00269 -0.00006 -0.00125 0.00011 -0.00334 81 3PZ -0.00871 0.00019 -0.00024 0.00001 -0.00163 82 4XX -0.00001 0.00013 0.00004 0.00005 0.00013 83 4YY 0.00079 -0.00024 0.00011 -0.00018 -0.00036 84 4ZZ -0.00070 0.00008 -0.00010 0.00011 -0.00006 85 4XY 0.00024 -0.00020 0.00041 -0.00017 0.00007 86 4XZ -0.00064 -0.00009 0.00013 0.00006 -0.00000 87 4YZ 0.00007 -0.00005 0.00016 -0.00008 0.00006 88 12 H 1S 0.00813 0.00109 -0.00063 -0.00024 0.00073 89 2S 0.00130 0.00172 -0.00168 0.00022 -0.00025 90 13 H 1S 0.00074 -0.00041 -0.00112 -0.00017 -0.00246 91 2S 0.00483 -0.00109 -0.00071 -0.00052 -0.00347 92 14 H 1S -0.00939 0.00065 -0.00048 0.00057 -0.00033 93 2S -0.00850 0.00058 -0.00115 0.00141 -0.00082 94 15 C 1S -0.00269 0.00021 -0.00016 0.00013 -0.00031 95 2S 0.00563 -0.00068 0.00043 -0.00061 0.00046 96 2PX 0.00432 -0.00073 0.00029 -0.00022 0.00093 97 2PY -0.00488 0.00137 -0.00093 0.00049 -0.00139 98 2PZ 0.00374 0.00016 -0.00037 0.00017 -0.00054 99 3S 0.01872 -0.00171 0.00093 -0.00123 0.00063 100 3PX 0.00468 -0.00040 -0.00006 0.00002 0.00045 101 3PY -0.00619 0.00143 -0.00082 0.00039 -0.00063 102 3PZ 0.00469 0.00005 -0.00014 0.00013 -0.00066 103 4XX -0.00024 0.00007 -0.00005 0.00003 -0.00008 104 4YY 0.00015 -0.00002 0.00002 -0.00000 0.00003 105 4ZZ -0.00017 0.00002 0.00002 0.00000 -0.00004 106 4XY 0.00024 -0.00008 0.00006 -0.00005 0.00006 107 4XZ -0.00003 -0.00006 0.00006 -0.00004 0.00008 108 4YZ 0.00027 0.00008 -0.00008 0.00003 -0.00008 109 16 H 1S 0.00302 -0.00016 -0.00008 -0.00016 -0.00005 110 2S -0.00091 -0.00026 0.00003 -0.00004 -0.00008 111 17 H 1S -0.00007 0.00059 -0.00049 0.00018 -0.00085 112 2S -0.00471 0.00108 -0.00101 0.00063 -0.00091 113 18 H 1S -0.00182 -0.00015 0.00031 -0.00020 0.00022 114 2S -0.00176 -0.00022 0.00028 0.00019 -0.00005 115 19 Br 1S -0.00434 -0.00024 -0.00014 0.00005 0.00006 116 2S 0.02138 0.00113 0.00060 -0.00025 -0.00026 117 3S -0.01572 -0.00072 -0.00024 0.00020 0.00014 118 4S -0.02452 -0.00109 -0.00033 0.00030 0.00021 119 5S 0.00593 0.00016 -0.00045 0.00007 -0.00022 120 6S -0.00335 -0.00031 0.00007 -0.00003 0.00090 121 7PX -0.00300 0.00141 0.00006 0.00055 -0.00020 122 7PY -0.00400 -0.00019 0.00018 0.00003 -0.00002 123 7PZ -0.00098 0.00014 0.00046 0.00017 0.00008 124 8PX -0.01159 -0.00174 0.00067 0.00012 -0.00028 125 8PY 0.01666 0.00065 -0.00036 -0.00048 -0.00100 126 8PZ 0.00587 0.00022 -0.00047 0.00022 -0.00018 127 9PX 0.02876 0.00236 -0.00146 -0.00072 0.00083 128 9PY -0.03172 -0.00123 0.00058 0.00096 0.00226 129 9PZ -0.01176 -0.00057 0.00057 -0.00063 0.00032 130 10PX 0.02376 0.00171 -0.00105 -0.00060 0.00119 131 10PY -0.02976 -0.00108 0.00060 0.00082 0.00204 132 10PZ -0.01069 -0.00042 0.00044 -0.00050 0.00021 133 11XX 0.00557 0.00085 0.00033 0.00016 -0.00012 134 11YY 0.01017 0.00029 0.00017 -0.00021 -0.00008 135 11ZZ 0.01149 0.00023 0.00011 -0.00028 -0.00009 136 11XY 0.00154 -0.00026 0.00003 -0.00010 0.00005 137 11XZ 0.00081 -0.00001 0.00004 0.00004 0.00009 138 11YZ -0.00011 0.00001 -0.00008 0.00004 -0.00009 139 12XX 0.00375 0.00051 -0.00014 -0.00013 -0.00028 140 12YY 0.00340 0.00003 0.00007 -0.00001 0.00010 141 12ZZ 0.00286 0.00011 0.00003 0.00007 -0.00010 142 12XY 0.00053 0.00007 -0.00006 0.00001 -0.00016 143 12XZ 0.00025 -0.00005 -0.00003 0.00010 0.00008 144 12YZ -0.00077 -0.00002 0.00008 -0.00009 0.00022 145 20 H 1S -0.01123 0.00036 -0.00027 0.00090 0.00018 146 2S -0.01074 0.00009 -0.00085 0.00183 0.00048 46 47 48 49 50 46 4XZ 0.00160 47 4YZ 0.00002 0.00086 48 5 C 1S -0.00179 0.00415 2.05058 49 2S 0.00332 -0.00777 -0.05277 0.29855 50 2PX 0.00971 0.00331 0.00019 -0.00047 0.40164 51 2PY 0.00328 0.00218 0.00096 -0.00236 0.00092 52 2PZ -0.00416 0.00871 -0.00171 -0.00079 -0.00406 53 3S 0.00405 -0.00909 -0.17932 0.27900 -0.00965 54 3PX 0.00433 0.00152 0.00028 0.00035 0.18957 55 3PY 0.00157 0.00090 -0.00121 0.00003 -0.00092 56 3PZ -0.00240 0.00491 -0.00080 0.00176 -0.00583 57 4XX -0.00004 0.00032 -0.01859 0.00001 -0.00338 58 4YY 0.00013 -0.00020 -0.01823 -0.00054 0.00980 59 4ZZ -0.00022 0.00017 -0.01667 -0.00399 -0.00508 60 4XY 0.00002 0.00025 -0.00017 0.00031 0.00510 61 4XZ 0.00121 0.00028 0.00045 -0.00097 0.02012 62 4YZ 0.00027 0.00019 -0.00105 0.00223 0.00792 63 6 H 1S 0.00676 0.00282 -0.05292 0.10028 0.19459 64 2S 0.00678 0.00473 -0.00697 0.02331 0.17250 65 7 H 1S 0.00145 -0.00444 -0.05298 0.10291 0.07346 66 2S 0.00063 -0.00211 -0.00878 0.02779 0.06382 67 8 H 1S -0.00709 -0.00140 -0.05321 0.10108 -0.21922 68 2S -0.00866 0.00023 -0.00690 0.02352 -0.18454 69 9 H 1S -0.01467 0.00234 0.00853 -0.01981 -0.01321 70 2S -0.01413 0.00176 0.01078 -0.02173 -0.02879 71 10 H 1S 0.01004 0.00731 0.00847 -0.02027 0.01932 72 2S 0.00931 0.00612 0.01099 -0.02187 0.04266 73 11 C 1S -0.00057 -0.00057 -0.00129 0.00228 0.00185 74 2S 0.00115 0.00120 0.00246 -0.00403 -0.00547 75 2PX -0.00062 -0.00265 -0.00126 0.00243 -0.00519 76 2PY -0.00206 -0.00208 -0.00361 0.00698 0.00709 77 2PZ -0.00074 -0.00059 0.00288 -0.00708 -0.01180 78 3S 0.00317 0.00268 0.00521 -0.01004 0.00351 79 3PX -0.00044 -0.00191 -0.00127 0.00298 -0.00589 80 3PY -0.00150 -0.00116 -0.00023 0.00124 -0.00726 81 3PZ -0.00141 -0.00037 0.00283 -0.00553 -0.01130 82 4XX 0.00006 0.00013 -0.00004 0.00013 -0.00015 83 4YY -0.00022 -0.00002 -0.00020 0.00010 0.00125 84 4ZZ 0.00008 -0.00023 -0.00002 0.00000 -0.00131 85 4XY 0.00002 0.00012 0.00024 -0.00055 0.00015 86 4XZ 0.00007 -0.00022 -0.00006 0.00023 -0.00043 87 4YZ -0.00002 -0.00007 0.00018 -0.00034 -0.00046 88 12 H 1S 0.00041 0.00017 0.00024 0.00046 -0.00221 89 2S -0.00091 0.00051 0.00014 0.00003 -0.00261 90 13 H 1S -0.00105 -0.00044 -0.00121 0.00242 0.00668 91 2S -0.00156 -0.00072 -0.00195 0.00334 0.01332 92 14 H 1S 0.00050 -0.00078 0.00180 -0.00401 -0.00917 93 2S 0.00091 -0.00183 -0.00245 0.00324 -0.00315 94 15 C 1S -0.00021 0.00016 0.00011 -0.00047 0.00112 95 2S 0.00042 -0.00029 -0.00018 0.00033 -0.00098 96 2PX 0.00074 -0.00061 -0.00097 0.00228 -0.00346 97 2PY -0.00113 0.00108 0.00193 -0.00421 0.00648 98 2PZ -0.00006 -0.00026 -0.00146 0.00293 -0.00274 99 3S 0.00036 -0.00019 -0.00091 0.00426 -0.01384 100 3PX 0.00052 -0.00067 -0.00105 0.00265 -0.00174 101 3PY -0.00072 0.00073 0.00173 -0.00435 0.01132 102 3PZ -0.00022 -0.00058 -0.00112 0.00184 -0.00309 103 4XX -0.00006 0.00009 0.00002 -0.00012 0.00010 104 4YY 0.00002 -0.00004 0.00000 0.00010 -0.00016 105 4ZZ -0.00001 -0.00001 0.00009 -0.00027 0.00049 106 4XY 0.00006 -0.00005 -0.00008 0.00010 -0.00006 107 4XZ 0.00006 -0.00003 0.00005 -0.00015 0.00013 108 4YZ -0.00007 0.00007 -0.00010 0.00026 -0.00043 109 16 H 1S 0.00007 -0.00007 -0.00029 0.00066 -0.00089 110 2S 0.00006 -0.00002 -0.00035 0.00062 -0.00306 111 17 H 1S -0.00061 0.00048 0.00004 -0.00015 0.00028 112 2S -0.00078 0.00082 0.00007 0.00007 0.00042 113 18 H 1S 0.00011 0.00006 0.00134 -0.00288 0.00384 114 2S 0.00029 -0.00072 0.00055 -0.00175 0.00333 115 19 Br 1S 0.00021 -0.00004 -0.00014 -0.00045 -0.00052 116 2S -0.00108 0.00013 0.00078 0.00202 0.00324 117 3S 0.00084 -0.00001 -0.00077 -0.00116 -0.00368 118 4S 0.00132 0.00007 -0.00099 -0.00185 -0.00535 119 5S -0.00096 -0.00040 0.00157 -0.00113 0.00933 120 6S 0.00109 0.00013 -0.00279 0.00104 -0.01009 121 7PX -0.00029 -0.00023 0.00015 -0.00164 0.00167 122 7PY 0.00051 0.00021 -0.00057 0.00116 -0.00294 123 7PZ 0.00002 0.00017 0.00038 -0.00086 0.00186 124 8PX 0.00083 0.00044 -0.00108 0.00222 -0.00586 125 8PY -0.00104 -0.00058 0.00188 -0.00308 0.00897 126 8PZ -0.00017 -0.00059 -0.00143 0.00180 -0.00585 127 9PX -0.00153 -0.00074 0.00228 -0.00297 0.01174 128 9PY 0.00180 0.00107 -0.00354 0.00552 -0.01683 129 9PZ 0.00042 0.00111 0.00282 -0.00307 0.01150 130 10PX -0.00077 -0.00062 0.00079 -0.00189 0.00768 131 10PY 0.00182 0.00126 -0.00250 0.00361 -0.01304 132 10PZ 0.00018 0.00122 0.00190 -0.00209 0.00669 133 11XX -0.00059 -0.00012 0.00019 0.00054 0.00155 134 11YY -0.00046 0.00012 0.00058 0.00067 0.00219 135 11ZZ -0.00037 0.00012 0.00051 0.00103 0.00173 136 11XY 0.00023 0.00009 0.00000 0.00031 -0.00082 137 11XZ 0.00005 0.00006 0.00002 -0.00029 0.00058 138 11YZ -0.00007 0.00002 -0.00010 0.00026 -0.00086 139 12XX -0.00038 0.00024 0.00105 -0.00106 0.00522 140 12YY -0.00030 0.00000 0.00056 0.00049 0.00184 141 12ZZ -0.00035 -0.00015 0.00082 -0.00008 0.00353 142 12XY -0.00022 -0.00009 0.00013 -0.00008 0.00233 143 12XZ -0.00021 -0.00014 -0.00025 0.00030 -0.00181 144 12YZ 0.00022 0.00004 0.00025 -0.00051 0.00220 145 20 H 1S 0.00019 -0.00108 0.00136 -0.00459 0.00669 146 2S 0.00041 -0.00217 -0.00297 0.00427 -0.00832 51 52 53 54 55 51 2PY 0.39787 52 2PZ 0.00677 0.38759 53 3S 0.01743 -0.00696 0.28075 54 3PX -0.00158 -0.00492 -0.00533 0.09043 55 3PY 0.18731 0.00619 0.01132 -0.00179 0.08987 56 3PZ -0.00159 0.18524 -0.00375 -0.00404 0.00007 57 4XX 0.00540 0.01482 0.00130 -0.00174 0.00270 58 4YY -0.01826 -0.00559 -0.00020 0.00478 -0.00883 59 4ZZ 0.00937 -0.00349 -0.00282 -0.00240 0.00437 60 4XY 0.01177 0.00797 0.00060 0.00222 0.00566 61 4XZ 0.00799 -0.00540 -0.00100 0.00945 0.00357 62 4YZ -0.00360 0.00955 0.00190 0.00358 -0.00136 63 6 H 1S 0.12592 0.12687 0.09520 0.08999 0.06038 64 2S 0.11210 0.10895 0.01959 0.07901 0.05361 65 7 H 1S -0.25054 -0.04320 0.08570 0.03655 -0.11851 66 2S -0.21821 -0.03693 0.01495 0.03176 -0.10362 67 8 H 1S 0.00047 0.14882 0.09841 -0.10415 0.00275 68 2S 0.00036 0.12374 0.01946 -0.08655 0.00172 69 9 H 1S -0.00684 0.03072 -0.03877 -0.00398 -0.00445 70 2S -0.01670 0.06035 -0.03560 -0.01147 -0.00678 71 10 H 1S 0.00048 0.02682 -0.03569 0.00787 -0.00116 72 2S 0.00084 0.05011 -0.03209 0.01750 0.00011 73 11 C 1S 0.00454 -0.00051 0.00453 0.00266 0.00297 74 2S -0.00970 0.00104 -0.01090 -0.00565 -0.00617 75 2PX 0.00136 -0.01091 0.00781 0.00014 0.00026 76 2PY 0.01277 -0.00104 0.01857 0.01418 0.00673 77 2PZ -0.01302 -0.00719 -0.00425 -0.01222 0.00109 78 3S -0.02379 0.00628 -0.02090 -0.00251 -0.01422 79 3PX 0.00108 -0.01507 0.00687 -0.00096 0.00040 80 3PY -0.00548 -0.00148 0.00712 0.00180 -0.00191 81 3PZ -0.01690 -0.00142 -0.00575 -0.00799 -0.00534 82 4XX 0.00013 0.00008 -0.00028 -0.00011 0.00008 83 4YY 0.00039 0.00114 0.00026 0.00129 -0.00026 84 4ZZ -0.00033 -0.00119 0.00072 -0.00112 0.00032 85 4XY -0.00117 0.00073 -0.00091 -0.00013 -0.00065 86 4XZ 0.00019 -0.00111 0.00110 -0.00056 0.00042 87 4YZ -0.00108 0.00014 -0.00026 -0.00027 -0.00069 88 12 H 1S -0.00013 -0.00001 -0.00376 -0.00009 -0.00321 89 2S 0.00166 0.00611 -0.00414 0.00050 -0.00109 90 13 H 1S 0.00458 0.00399 0.00574 0.00956 0.00052 91 2S 0.00969 0.00390 0.00715 0.01276 0.00252 92 14 H 1S -0.00682 -0.00704 -0.00230 -0.01059 0.00127 93 2S 0.01356 -0.00812 0.01109 -0.00692 0.01207 94 15 C 1S -0.00009 -0.00101 0.00091 0.00038 0.00199 95 2S -0.00076 0.00239 -0.00287 -0.00035 -0.00415 96 2PX 0.00150 0.00051 0.00342 -0.00285 -0.00392 97 2PY -0.00390 -0.00352 -0.00845 0.00667 0.00784 98 2PZ 0.00327 -0.00121 0.00854 -0.00140 -0.00063 99 3S 0.00557 0.00735 -0.00560 -0.00473 -0.00558 100 3PX 0.00429 -0.00489 0.00199 -0.00046 -0.00072 101 3PY -0.00523 -0.00163 -0.00704 0.00698 0.00275 102 3PZ 0.00276 -0.00221 0.00597 -0.00172 0.00005 103 4XX 0.00002 0.00028 -0.00022 0.00017 0.00018 104 4YY 0.00005 -0.00003 0.00032 -0.00019 -0.00024 105 4ZZ -0.00022 -0.00033 -0.00046 0.00034 0.00033 106 4XY -0.00007 -0.00004 0.00033 -0.00005 -0.00004 107 4XZ -0.00039 -0.00008 -0.00004 -0.00003 -0.00012 108 4YZ 0.00038 0.00029 0.00004 -0.00014 -0.00010 109 16 H 1S -0.00022 0.00007 0.00032 0.00036 -0.00055 110 2S -0.00126 0.00063 0.00373 -0.00161 0.00046 111 17 H 1S 0.00108 0.00081 -0.00123 0.00141 0.00164 112 2S 0.00313 0.00038 -0.00141 0.00176 0.00378 113 18 H 1S -0.00344 -0.00109 -0.00693 0.00251 0.00146 114 2S -0.00151 -0.00908 0.00011 0.00141 0.00413 115 19 Br 1S 0.00006 -0.00023 0.00508 -0.00119 0.00113 116 2S -0.00023 0.00077 -0.02474 0.00619 -0.00566 117 3S 0.00005 0.00011 0.01771 -0.00514 0.00428 118 4S 0.00005 0.00070 0.02680 -0.00778 0.00670 119 5S 0.00061 -0.00431 -0.00333 0.00513 -0.00169 120 6S -0.00070 0.00301 0.00376 -0.00591 0.00009 121 7PX 0.00057 -0.00116 0.00611 -0.00033 0.00004 122 7PY 0.00011 0.00151 0.00411 -0.00099 0.00237 123 7PZ -0.00009 -0.00003 -0.00220 0.00147 -0.00019 124 8PX -0.00105 0.00222 0.00740 -0.00477 0.00388 125 8PY -0.00090 -0.00404 -0.01825 0.00842 -0.00632 126 8PZ 0.00012 -0.00081 0.01503 -0.00700 0.00120 127 9PX 0.00172 -0.00350 -0.02286 0.01104 -0.00850 128 9PY 0.00184 0.00729 0.03492 -0.01743 0.01111 129 9PZ -0.00009 0.00188 -0.03042 0.01405 -0.00237 130 10PX 0.00169 -0.00360 -0.01730 0.00734 -0.00721 131 10PY 0.00144 0.00871 0.02976 -0.01475 0.01049 132 10PZ -0.00007 0.00457 -0.02698 0.01071 -0.00252 133 11XX 0.00028 -0.00020 -0.00559 0.00067 -0.00122 134 11YY -0.00025 0.00019 -0.01242 0.00375 -0.00285 135 11ZZ -0.00024 0.00055 -0.01336 0.00407 -0.00325 136 11XY 0.00018 0.00056 -0.00226 0.00042 0.00004 137 11XZ 0.00001 0.00032 0.00128 -0.00017 0.00005 138 11YZ 0.00017 0.00029 -0.00031 -0.00035 0.00024 139 12XX -0.00089 -0.00019 -0.00612 0.00371 -0.00139 140 12YY 0.00073 0.00012 -0.00278 0.00109 -0.00101 141 12ZZ 0.00059 -0.00099 -0.00333 0.00224 -0.00026 142 12XY -0.00076 -0.00074 0.00009 0.00107 -0.00060 143 12XZ -0.00003 -0.00075 0.00003 -0.00072 0.00033 144 12YZ -0.00037 0.00006 -0.00060 0.00098 -0.00016 145 20 H 1S -0.00215 -0.00958 0.00555 0.00243 0.00985 146 2S 0.01690 -0.00247 0.01944 -0.00631 0.01835 56 57 58 59 60 56 3PZ 0.09227 57 4XX 0.00692 0.00086 58 4YY -0.00252 -0.00040 0.00150 59 4ZZ -0.00134 0.00019 -0.00050 0.00080 60 4XY 0.00355 0.00041 -0.00059 0.00020 0.00063 61 4XZ -0.00274 -0.00020 0.00018 -0.00003 0.00031 62 4YZ 0.00423 0.00031 0.00011 -0.00028 0.00023 63 6 H 1S 0.05777 0.00541 -0.00298 -0.00154 0.00890 64 2S 0.04848 0.00467 -0.00321 -0.00034 0.00781 65 7 H 1S -0.01751 -0.00522 0.01442 -0.00800 -0.00735 66 2S -0.01472 -0.00488 0.01292 -0.00675 -0.00671 67 8 H 1S 0.07356 0.00765 -0.00744 0.00067 0.00058 68 2S 0.05920 0.00605 -0.00663 0.00165 0.00066 69 9 H 1S 0.02390 -0.00026 -0.00251 0.00576 0.00229 70 2S 0.03252 0.00122 -0.00276 0.00375 0.00238 71 10 H 1S 0.02137 0.00229 -0.00299 0.00370 0.00042 72 2S 0.02592 0.00298 -0.00230 0.00142 0.00148 73 11 C 1S 0.00074 -0.00012 -0.00027 -0.00002 0.00001 74 2S -0.00055 0.00020 0.00027 0.00002 -0.00002 75 2PX -0.01300 -0.00032 0.00040 -0.00032 -0.00050 76 2PY 0.00465 -0.00016 -0.00035 0.00004 -0.00052 77 2PZ -0.00960 -0.00096 0.00128 -0.00034 -0.00032 78 3S 0.00367 0.00047 0.00067 -0.00031 -0.00021 79 3PX -0.01173 -0.00056 0.00051 -0.00034 -0.00059 80 3PY 0.00198 -0.00026 0.00026 -0.00013 -0.00081 81 3PZ -0.00326 -0.00059 0.00107 -0.00031 -0.00047 82 4XX 0.00000 0.00005 -0.00012 0.00007 0.00005 83 4YY 0.00140 -0.00003 0.00018 -0.00011 -0.00008 84 4ZZ -0.00154 -0.00004 -0.00001 0.00001 0.00000 85 4XY 0.00061 -0.00002 0.00015 -0.00009 -0.00005 86 4XZ -0.00102 -0.00004 -0.00001 0.00001 0.00001 87 4YZ -0.00003 -0.00000 0.00004 -0.00002 -0.00003 88 12 H 1S -0.00232 0.00041 -0.00041 0.00020 0.00009 89 2S 0.00215 0.00050 -0.00081 0.00056 0.00035 90 13 H 1S 0.00722 0.00001 0.00026 -0.00022 -0.00040 91 2S 0.00727 -0.00020 0.00075 -0.00055 -0.00034 92 14 H 1S -0.01107 -0.00046 0.00055 -0.00008 0.00004 93 2S -0.01261 -0.00020 -0.00058 0.00033 0.00071 94 15 C 1S -0.00042 -0.00009 -0.00018 0.00012 0.00001 95 2S 0.00063 0.00008 0.00039 -0.00029 -0.00006 96 2PX 0.00193 0.00006 0.00017 -0.00020 0.00007 97 2PY -0.00168 -0.00018 -0.00030 0.00025 -0.00007 98 2PZ 0.00005 0.00008 -0.00056 0.00028 0.00032 99 3S 0.00186 0.00053 0.00036 -0.00068 -0.00027 100 3PX -0.00311 -0.00000 -0.00014 0.00004 0.00005 101 3PY -0.00133 -0.00012 -0.00011 0.00022 0.00014 102 3PZ -0.00180 0.00000 -0.00028 0.00007 0.00015 103 4XX 0.00024 0.00001 -0.00004 0.00003 0.00002 104 4YY 0.00002 0.00000 0.00001 -0.00001 -0.00000 105 4ZZ -0.00042 -0.00002 0.00003 -0.00002 -0.00003 106 4XY 0.00014 -0.00000 0.00003 -0.00003 -0.00001 107 4XZ 0.00003 -0.00002 0.00007 -0.00004 -0.00003 108 4YZ 0.00037 0.00003 -0.00008 0.00005 0.00005 109 16 H 1S 0.00157 0.00001 0.00001 -0.00007 0.00005 110 2S 0.00354 -0.00006 0.00001 -0.00002 -0.00000 111 17 H 1S -0.00020 0.00009 -0.00041 0.00029 0.00017 112 2S 0.00020 0.00012 -0.00086 0.00068 0.00034 113 18 H 1S -0.00198 -0.00016 0.00052 -0.00029 -0.00034 114 2S -0.00655 -0.00045 0.00040 -0.00018 -0.00041 115 19 Br 1S 0.00281 0.00002 0.00004 -0.00033 0.00008 116 2S -0.01371 -0.00013 -0.00013 0.00155 -0.00034 117 3S 0.00978 0.00014 0.00000 -0.00095 0.00012 118 4S 0.01531 0.00022 -0.00002 -0.00140 0.00016 119 5S -0.00317 -0.00027 0.00037 -0.00034 0.00040 120 6S 0.00182 0.00014 -0.00015 -0.00004 -0.00010 121 7PX -0.00135 0.00008 -0.00014 -0.00065 -0.00003 122 7PY 0.00267 -0.00016 -0.00014 0.00040 0.00009 123 7PZ 0.00001 -0.00000 -0.00020 -0.00017 -0.00000 124 8PX 0.00620 -0.00050 0.00019 0.00047 -0.00016 125 8PY -0.01267 0.00023 0.00045 -0.00063 -0.00022 126 8PZ 0.00378 -0.00028 0.00008 -0.00003 -0.00001 127 9PX -0.01216 0.00090 -0.00028 -0.00042 0.00041 128 9PY 0.02484 -0.00030 -0.00084 0.00096 0.00037 129 9PZ -0.00825 0.00057 0.00003 0.00022 0.00006 130 10PX -0.01035 0.00072 -0.00024 -0.00036 0.00029 131 10PY 0.02319 -0.00026 -0.00071 0.00083 0.00035 132 10PZ -0.00540 0.00062 -0.00015 0.00027 0.00012 133 11XX -0.00623 -0.00010 -0.00021 0.00047 -0.00018 134 11YY -0.00572 -0.00005 0.00006 0.00067 -0.00010 135 11ZZ -0.00526 -0.00005 0.00006 0.00070 -0.00004 136 11XY 0.00047 0.00003 -0.00000 0.00011 0.00004 137 11XZ 0.00129 -0.00001 -0.00011 -0.00007 0.00002 138 11YZ -0.00000 0.00002 -0.00001 0.00001 0.00001 139 12XX -0.00184 -0.00001 0.00009 0.00012 0.00001 140 12YY -0.00102 -0.00005 0.00002 0.00017 0.00008 141 12ZZ -0.00262 -0.00010 0.00004 0.00016 0.00006 142 12XY -0.00011 -0.00006 0.00011 -0.00005 0.00005 143 12XZ -0.00081 -0.00001 -0.00002 -0.00000 -0.00004 144 12YZ -0.00001 -0.00000 0.00007 -0.00003 -0.00000 145 20 H 1S -0.00896 -0.00052 0.00035 -0.00022 -0.00066 146 2S -0.00667 0.00012 -0.00126 0.00044 0.00023 61 62 63 64 65 61 4XZ 0.00159 62 4YZ 0.00024 0.00059 63 6 H 1S 0.01085 0.00700 0.21238 64 2S 0.01071 0.00609 0.16722 0.14866 65 7 H 1S -0.00104 0.00324 -0.02171 -0.04318 0.21173 66 2S -0.00066 0.00205 -0.04094 -0.04422 0.16422 67 8 H 1S -0.01401 0.00007 -0.02395 -0.04632 -0.02096 68 2S -0.01254 -0.00050 -0.04333 -0.04646 -0.03999 69 9 H 1S -0.00686 -0.00120 -0.01278 -0.01524 -0.01602 70 2S -0.00828 0.00030 -0.01428 -0.01629 -0.01593 71 10 H 1S 0.00759 0.00260 0.02910 0.05383 -0.01294 72 2S 0.00697 0.00418 0.04479 0.06480 -0.01091 73 11 C 1S -0.00002 -0.00021 0.00151 -0.00325 -0.00128 74 2S 0.00011 0.00053 -0.00382 0.00522 0.00258 75 2PX -0.00070 -0.00089 -0.00549 -0.00396 0.00182 76 2PY -0.00010 -0.00102 0.00281 -0.01724 -0.00213 77 2PZ -0.00157 -0.00065 -0.01202 -0.00390 0.00597 78 3S 0.00139 0.00139 -0.00130 0.01285 0.00964 79 3PX -0.00052 -0.00089 -0.00763 -0.00783 0.00231 80 3PY -0.00086 -0.00076 -0.00886 -0.01726 0.00402 81 3PZ -0.00163 -0.00054 -0.01294 -0.00888 0.00776 82 4XX 0.00003 0.00011 0.00031 0.00080 -0.00043 83 4YY 0.00000 -0.00018 0.00029 -0.00144 0.00051 84 4ZZ -0.00009 0.00001 -0.00074 0.00013 0.00001 85 4XY 0.00000 -0.00003 -0.00032 -0.00022 0.00074 86 4XZ -0.00003 -0.00001 -0.00028 -0.00017 -0.00006 87 4YZ -0.00005 -0.00001 -0.00067 -0.00048 0.00047 88 12 H 1S 0.00015 0.00036 0.00024 0.00526 -0.00140 89 2S -0.00043 0.00037 0.00146 0.00382 -0.00390 90 13 H 1S 0.00019 -0.00063 0.00233 -0.00951 0.00071 91 2S 0.00026 -0.00108 0.00579 -0.00892 0.00061 92 14 H 1S -0.00081 -0.00005 -0.00642 0.00393 0.00208 93 2S -0.00020 0.00012 0.00465 0.00991 -0.00756 94 15 C 1S -0.00004 0.00020 0.00021 0.00015 -0.00029 95 2S 0.00009 -0.00038 -0.00024 0.00020 0.00119 96 2PX 0.00012 -0.00038 -0.00012 -0.00039 -0.00022 97 2PY -0.00024 0.00103 0.00027 -0.00013 0.00100 98 2PZ -0.00018 -0.00005 0.00060 -0.00062 -0.00269 99 3S -0.00022 -0.00111 -0.00264 -0.00270 -0.00247 100 3PX 0.00023 -0.00025 0.00003 0.00009 -0.00166 101 3PY 0.00007 0.00092 0.00273 0.00361 0.00228 102 3PZ -0.00032 -0.00013 -0.00090 -0.00169 -0.00185 103 4XX -0.00002 0.00004 0.00013 0.00009 -0.00018 104 4YY 0.00000 -0.00003 -0.00006 -0.00006 0.00001 105 4ZZ 0.00001 0.00003 -0.00002 0.00005 0.00022 106 4XY 0.00002 -0.00002 -0.00000 -0.00013 0.00014 107 4XZ 0.00002 -0.00001 -0.00014 -0.00013 0.00038 108 4YZ -0.00005 0.00000 0.00011 0.00007 -0.00044 109 16 H 1S -0.00007 -0.00001 -0.00003 -0.00103 0.00013 110 2S -0.00020 -0.00004 -0.00122 -0.00295 0.00040 111 17 H 1S -0.00022 0.00021 0.00069 0.00052 -0.00180 112 2S -0.00019 0.00044 0.00180 0.00180 -0.00401 113 18 H 1S 0.00020 0.00014 -0.00068 0.00021 0.00304 114 2S 0.00019 0.00011 -0.00241 -0.00214 0.00276 115 19 Br 1S 0.00006 0.00002 -0.00047 -0.00088 -0.00023 116 2S -0.00028 -0.00007 0.00236 0.00430 0.00117 117 3S 0.00020 0.00000 -0.00181 -0.00311 -0.00089 118 4S 0.00033 0.00002 -0.00239 -0.00439 -0.00138 119 5S -0.00012 0.00004 0.00143 0.00056 0.00098 120 6S 0.00010 0.00003 -0.00268 -0.00082 -0.00098 121 7PX 0.00026 0.00002 0.00000 0.00068 -0.00070 122 7PY -0.00015 0.00003 -0.00016 -0.00147 -0.00059 123 7PZ 0.00030 0.00014 0.00099 0.00197 -0.00027 124 8PX -0.00010 -0.00019 -0.00166 -0.00371 0.00099 125 8PY 0.00012 -0.00004 0.00047 0.00407 0.00208 126 8PZ -0.00080 -0.00015 -0.00367 -0.00770 0.00061 127 9PX -0.00003 0.00042 0.00394 0.00758 -0.00135 128 9PY -0.00011 0.00007 -0.00092 -0.00720 -0.00399 129 9PZ 0.00148 0.00019 0.00732 0.01503 -0.00100 130 10PX 0.00011 0.00030 0.00272 0.00643 -0.00119 131 10PY 0.00007 0.00020 0.00052 -0.00469 -0.00358 132 10PZ 0.00107 0.00017 0.00594 0.01284 -0.00179 133 11XX -0.00003 -0.00012 0.00093 0.00175 0.00030 134 11YY -0.00012 0.00005 0.00118 0.00200 0.00064 135 11ZZ -0.00019 0.00002 0.00112 0.00185 0.00060 136 11XY -0.00002 0.00008 0.00007 0.00018 -0.00027 137 11XZ 0.00008 0.00003 0.00045 0.00007 -0.00006 138 11YZ -0.00009 -0.00005 -0.00027 -0.00032 -0.00021 139 12XX 0.00009 0.00010 0.00170 0.00194 0.00092 140 12YY -0.00008 -0.00005 0.00099 0.00074 -0.00005 141 12ZZ -0.00006 0.00004 0.00123 0.00111 0.00021 142 12XY -0.00005 0.00000 0.00035 -0.00013 0.00087 143 12XZ -0.00017 -0.00003 -0.00116 -0.00122 -0.00012 144 12YZ 0.00021 0.00005 0.00100 0.00127 0.00048 145 20 H 1S 0.00028 0.00062 -0.00181 -0.00201 0.00310 146 2S -0.00037 0.00054 0.00285 0.00078 -0.01019 66 67 68 69 70 66 2S 0.14017 67 8 H 1S -0.03997 0.21190 68 2S -0.04104 0.15946 0.13810 69 9 H 1S -0.01543 0.02900 0.05251 0.21576 70 2S -0.01524 0.04704 0.06770 0.17693 0.16496 71 10 H 1S -0.01126 -0.01671 -0.02195 -0.02343 -0.04882 72 2S -0.00939 -0.01944 -0.02153 -0.04311 -0.04737 73 11 C 1S -0.00111 0.00016 0.00038 0.00553 0.00297 74 2S 0.00234 0.00088 0.00016 -0.01123 -0.00730 75 2PX 0.00039 0.00030 0.00231 0.00367 0.01747 76 2PY -0.00225 -0.00068 0.00045 0.01799 0.01162 77 2PZ 0.01100 0.00265 0.00499 0.01188 0.00200 78 3S 0.00912 -0.00624 -0.00816 -0.02773 -0.02224 79 3PX 0.00161 -0.00121 0.00028 -0.00253 0.00513 80 3PY 0.00421 0.00434 0.00458 0.00998 0.00691 81 3PZ 0.01005 0.00501 0.00752 0.01372 0.00852 82 4XX -0.00075 0.00016 0.00021 -0.00022 0.00101 83 4YY 0.00097 -0.00029 -0.00038 0.00085 -0.00050 84 4ZZ -0.00008 0.00039 0.00042 -0.00016 -0.00005 85 4XY 0.00109 -0.00015 -0.00028 -0.00107 -0.00157 86 4XZ -0.00016 -0.00000 -0.00004 -0.00017 -0.00116 87 4YZ 0.00038 0.00020 0.00022 0.00008 0.00002 88 12 H 1S -0.00411 0.00095 0.00129 -0.00483 0.00985 89 2S -0.00614 0.00465 0.00639 0.01190 0.02390 90 13 H 1S 0.00149 -0.00144 -0.00160 0.00594 0.00069 91 2S 0.00271 -0.00450 -0.00418 0.00833 0.00061 92 14 H 1S 0.00391 0.00171 0.00289 0.00079 -0.00120 93 2S -0.00721 0.00108 0.00077 0.00064 -0.00222 94 15 C 1S -0.00006 -0.00066 -0.00075 0.00232 0.00347 95 2S 0.00124 0.00054 0.00135 -0.00498 -0.00703 96 2PX -0.00194 0.00126 -0.00393 -0.00663 -0.01403 97 2PY 0.00395 -0.00325 0.00266 0.01106 0.02411 98 2PZ -0.00697 0.00191 -0.00240 0.00130 0.00658 99 3S -0.00165 0.01004 0.01177 -0.01484 -0.01458 100 3PX -0.00319 -0.00033 -0.00051 -0.00435 -0.00734 101 3PY 0.00305 -0.00588 -0.00075 0.01135 0.01862 102 3PZ -0.00411 0.00183 -0.00039 0.00109 0.00496 103 4XX -0.00022 0.00007 0.00018 0.00069 0.00131 104 4YY -0.00013 0.00005 -0.00022 -0.00028 -0.00068 105 4ZZ 0.00050 -0.00036 0.00016 -0.00002 0.00024 106 4XY 0.00013 -0.00004 -0.00048 -0.00075 -0.00101 107 4XZ 0.00056 -0.00023 -0.00045 -0.00066 -0.00124 108 4YZ -0.00074 0.00043 0.00027 0.00078 0.00134 109 16 H 1S -0.00052 0.00050 -0.00160 -0.00107 0.00003 110 2S 0.00009 0.00139 -0.00394 -0.00109 -0.00215 111 17 H 1S -0.00242 0.00100 0.00359 0.00613 0.01362 112 2S -0.00499 0.00112 0.00441 0.01095 0.01823 113 18 H 1S 0.00673 -0.00296 0.00164 -0.00184 -0.00311 114 2S 0.00573 -0.00500 -0.00242 -0.00276 -0.00443 115 19 Br 1S 0.00045 0.00090 -0.00559 -0.00077 -0.00229 116 2S -0.00218 -0.00464 0.02687 0.00430 0.01170 117 3S 0.00151 0.00382 -0.01842 -0.00412 -0.00943 118 4S 0.00236 0.00563 -0.02838 -0.00638 -0.01456 119 5S 0.00022 -0.00482 -0.00036 0.00809 0.00928 120 6S -0.00038 0.00582 0.00177 -0.00866 -0.01019 121 7PX -0.00086 0.00042 -0.00296 0.00084 0.00005 122 7PY -0.00049 0.00060 -0.00195 -0.00090 -0.00321 123 7PZ -0.00010 -0.00037 0.00068 -0.00048 -0.00103 124 8PX 0.00279 0.00044 -0.00620 -0.00460 -0.01063 125 8PY 0.00188 -0.00300 0.01573 0.00429 0.01401 126 8PZ 0.00042 0.00227 -0.01037 0.00188 0.00271 127 9PX -0.00514 -0.00187 0.01687 0.00964 0.02372 128 9PY -0.00362 0.00628 -0.03189 -0.00862 -0.02723 129 9PZ -0.00078 -0.00513 0.02144 -0.00384 -0.00499 130 10PX -0.00424 -0.00106 0.01292 0.00437 0.01452 131 10PY -0.00243 0.00462 -0.02912 -0.00891 -0.02498 132 10PZ -0.00182 -0.00143 0.02145 -0.00171 -0.00189 133 11XX -0.00087 -0.00213 0.00924 0.00165 0.00277 134 11YY -0.00076 -0.00231 0.01163 0.00232 0.00622 135 11ZZ -0.00104 -0.00201 0.01224 0.00240 0.00672 136 11XY 0.00004 0.00041 0.00112 -0.00095 -0.00015 137 11XZ -0.00009 -0.00014 -0.00207 -0.00024 0.00006 138 11YZ -0.00018 0.00055 0.00101 0.00057 0.00062 139 12XX 0.00046 -0.00316 0.00245 0.00278 0.00531 140 12YY -0.00071 -0.00121 0.00217 0.00208 0.00207 141 12ZZ -0.00025 -0.00223 0.00271 0.00302 0.00379 142 12XY 0.00052 -0.00132 -0.00121 0.00195 0.00183 143 12XZ -0.00005 0.00124 0.00181 0.00115 0.00107 144 12YZ 0.00056 -0.00149 -0.00134 -0.00141 -0.00219 145 20 H 1S 0.00735 -0.00605 -0.00411 0.00027 -0.00182 146 2S -0.00797 0.00749 0.00383 0.00127 -0.00113 71 72 73 74 75 71 10 H 1S 0.21404 72 2S 0.16036 0.14146 73 11 C 1S -0.00807 -0.01109 2.05116 74 2S 0.01648 0.02371 -0.05315 0.29879 75 2PX -0.01987 -0.03265 -0.00130 0.00212 0.38716 76 2PY -0.02312 -0.04787 -0.00074 0.00043 -0.00985 77 2PZ -0.01164 -0.01856 -0.00003 -0.00202 -0.00407 78 3S 0.04640 0.05715 -0.18465 0.28883 -0.03033 79 3PX -0.02036 -0.02729 0.00236 -0.00185 0.19032 80 3PY -0.01422 -0.02794 0.00027 0.00106 -0.00334 81 3PZ -0.01326 -0.01686 -0.00011 -0.00066 0.00082 82 4XX 0.00167 0.00220 -0.01706 -0.00309 0.00312 83 4YY -0.00312 -0.00414 -0.01797 -0.00111 -0.00803 84 4ZZ -0.00010 -0.00026 -0.01842 -0.00020 0.01076 85 4XY -0.00028 0.00033 0.00113 -0.00251 -0.01141 86 4XZ -0.00045 -0.00033 0.00065 -0.00152 -0.01142 87 4YZ -0.00028 0.00006 0.00034 -0.00077 0.00113 88 12 H 1S 0.00684 0.00942 -0.05316 0.10312 0.20244 89 2S 0.00200 0.00155 -0.00765 0.02582 0.17466 90 13 H 1S -0.01104 -0.02250 -0.05336 0.10211 -0.04768 91 2S -0.02420 -0.03467 -0.00662 0.02304 -0.03868 92 14 H 1S -0.00050 -0.00149 -0.05294 0.10045 0.06275 93 2S -0.00276 -0.00426 -0.00618 0.02190 0.05377 94 15 C 1S -0.00023 -0.00153 -0.00138 0.00264 -0.00434 95 2S 0.00001 0.00256 0.00276 -0.00526 0.01095 96 2PX 0.00139 -0.00137 0.00668 -0.01555 0.01897 97 2PY -0.00167 -0.00827 0.00105 -0.00218 -0.00282 98 2PZ -0.00226 -0.00050 0.00024 -0.00248 0.00127 99 3S -0.00369 0.00274 0.00347 -0.00716 0.01227 100 3PX 0.00094 -0.00083 0.00317 -0.00741 0.00802 101 3PY 0.00116 -0.00074 0.00196 -0.00323 0.00496 102 3PZ -0.00588 -0.00191 0.00207 -0.00501 0.01323 103 4XX 0.00001 -0.00013 -0.00030 0.00033 -0.00108 104 4YY -0.00020 -0.00011 0.00022 -0.00045 0.00120 105 4ZZ -0.00010 -0.00003 -0.00010 0.00013 0.00024 106 4XY -0.00007 -0.00054 0.00001 0.00010 -0.00047 107 4XZ 0.00020 -0.00002 0.00029 -0.00056 0.00078 108 4YZ -0.00025 -0.00033 0.00017 -0.00042 0.00093 109 16 H 1S -0.00125 -0.00503 0.00342 -0.00826 0.00783 110 2S -0.00147 -0.00816 -0.00059 -0.00066 -0.00426 111 17 H 1S -0.00155 0.00043 -0.00219 0.00468 -0.00581 112 2S 0.00162 -0.00036 -0.00236 0.00480 -0.00924 113 18 H 1S 0.00122 0.00072 0.00043 0.00100 -0.00016 114 2S -0.00125 -0.00088 0.00034 0.00008 0.00157 115 19 Br 1S 0.00092 -0.00687 0.00026 -0.00008 0.00144 116 2S -0.00544 0.03307 -0.00158 0.00106 -0.00925 117 3S 0.00565 -0.02283 0.00175 -0.00198 0.01072 118 4S 0.00941 -0.03482 0.00291 -0.00365 0.01801 119 5S -0.01461 -0.00422 -0.00392 0.00580 -0.02155 120 6S 0.01532 0.01405 0.00250 0.00033 -0.00129 121 7PX 0.00007 -0.00070 -0.00221 0.00491 -0.00913 122 7PY 0.00142 -0.00005 -0.00090 0.00253 -0.00386 123 7PZ 0.00091 -0.00013 0.00002 0.00013 0.00041 124 8PX 0.00269 -0.01124 0.00703 -0.01385 0.02947 125 8PY -0.00753 0.00887 0.00297 -0.00672 0.01288 126 8PZ -0.00334 0.01255 -0.00009 -0.00095 -0.00173 127 9PX -0.00681 0.02539 -0.01326 0.02540 -0.05668 128 9PY 0.01575 -0.01869 -0.00572 0.01222 -0.02519 129 9PZ 0.00695 -0.02680 0.00016 0.00188 0.00350 130 10PX -0.00044 0.02671 -0.01068 0.02219 -0.05368 131 10PY 0.01731 -0.01300 -0.00369 0.00928 -0.02192 132 10PZ 0.00659 -0.02303 0.00074 0.00067 0.00427 133 11XX -0.00248 0.01238 -0.00102 0.00193 -0.00715 134 11YY -0.00277 0.01407 -0.00059 -0.00011 -0.00364 135 11ZZ -0.00299 0.01460 -0.00089 0.00044 -0.00412 136 11XY 0.00146 0.00283 0.00007 0.00051 -0.00102 137 11XZ 0.00099 0.00294 0.00017 -0.00059 0.00096 138 11YZ -0.00050 -0.00225 0.00021 -0.00043 0.00080 139 12XX -0.00198 0.00380 -0.00079 0.00086 -0.00167 140 12YY -0.00395 0.00221 -0.00179 0.00245 -0.00899 141 12ZZ -0.00483 0.00146 -0.00092 0.00047 -0.00585 142 12XY -0.00365 -0.00270 -0.00024 0.00106 -0.00054 143 12XZ -0.00231 -0.00180 -0.00056 0.00131 -0.00372 144 12YZ 0.00217 0.00151 -0.00052 0.00123 -0.00288 145 20 H 1S 0.00105 0.00200 0.00410 -0.00700 0.01026 146 2S -0.00053 0.00163 0.00253 -0.00562 0.01243 76 77 78 79 80 76 2PY 0.39965 77 2PZ -0.00125 0.40150 78 3S -0.02196 -0.00007 0.31109 79 3PX -0.00023 -0.00490 -0.02480 0.09793 80 3PY 0.18899 0.00027 -0.01368 0.00272 0.09175 81 3PZ 0.00148 0.18986 -0.00202 -0.00027 0.00182 82 4XX -0.01130 -0.01089 -0.00224 0.00192 -0.00511 83 4YY 0.02150 -0.00576 -0.00044 -0.00365 0.01016 84 4ZZ -0.00680 0.01809 0.00039 0.00502 -0.00318 85 4XY -0.00700 0.00108 -0.00155 -0.00530 -0.00307 86 4XZ 0.00111 0.01452 -0.00111 -0.00550 0.00055 87 4YZ -0.00566 -0.00616 -0.00087 0.00061 -0.00260 88 12 H 1S -0.07549 -0.15280 0.08850 0.09875 -0.03492 89 2S -0.06192 -0.12934 0.01107 0.08602 -0.02822 90 13 H 1S 0.25892 -0.03772 0.09060 -0.02171 0.12223 91 2S 0.22267 -0.03469 0.01195 -0.01690 0.10442 92 14 H 1S -0.04177 0.25342 0.09641 0.02751 -0.01899 93 2S -0.03571 0.21891 0.01537 0.02445 -0.01665 94 15 C 1S 0.00427 0.00063 0.00303 -0.00106 0.00352 95 2S -0.00976 0.00036 -0.00690 0.00381 -0.00720 96 2PX -0.02071 -0.00300 -0.01875 -0.00370 -0.01896 97 2PY -0.01359 -0.00388 -0.00747 -0.00747 -0.00898 98 2PZ -0.00019 -0.00193 0.00978 -0.00472 0.00579 99 3S -0.01221 -0.01310 -0.00347 0.00451 -0.00971 100 3PX -0.00297 -0.00773 -0.01035 -0.00122 -0.00602 101 3PY -0.01816 -0.00696 -0.00610 -0.00049 -0.00987 102 3PZ -0.00685 0.00078 0.00141 0.00337 -0.00070 103 4XX 0.00088 0.00017 0.00037 -0.00057 0.00074 104 4YY -0.00080 -0.00004 -0.00022 0.00033 -0.00058 105 4ZZ -0.00007 0.00041 -0.00057 0.00050 -0.00005 106 4XY -0.00160 -0.00007 0.00087 -0.00117 -0.00132 107 4XZ -0.00153 0.00013 -0.00090 -0.00026 -0.00128 108 4YZ -0.00058 0.00005 0.00023 0.00026 -0.00037 109 16 H 1S -0.01377 -0.00151 -0.00773 -0.00715 -0.01214 110 2S -0.00124 0.01066 0.00201 -0.01198 -0.00520 111 17 H 1S 0.00973 0.00021 0.00824 0.00205 0.01095 112 2S 0.01907 -0.00266 0.00353 0.00195 0.01581 113 18 H 1S -0.00293 0.00159 -0.00855 0.00308 -0.00467 114 2S 0.00167 0.00419 -0.00974 0.00318 -0.00080 115 19 Br 1S 0.00085 0.00011 -0.00520 0.00151 0.00087 116 2S -0.00525 -0.00053 0.02579 -0.00877 -0.00476 117 3S 0.00581 0.00034 -0.01918 0.00892 0.00438 118 4S 0.00985 0.00065 -0.02953 0.01470 0.00700 119 5S -0.01115 -0.00299 0.00956 -0.01419 -0.00679 120 6S -0.00084 0.00916 -0.00842 0.00066 0.00443 121 7PX -0.00483 -0.00038 0.00715 -0.00774 -0.00369 122 7PY -0.00298 -0.00051 -0.00209 -0.00320 0.00030 123 7PZ -0.00030 0.00130 -0.00359 0.00267 0.00042 124 8PX 0.01549 0.00096 -0.04070 0.02520 0.01708 125 8PY 0.00926 0.00137 -0.00727 0.00974 0.00406 126 8PZ 0.00056 -0.00416 0.01892 -0.01189 -0.00283 127 9PX -0.02965 -0.00149 0.08188 -0.04763 -0.03391 128 9PY -0.01749 -0.00230 0.01915 -0.01849 -0.00978 129 9PZ -0.00089 0.00813 -0.03686 0.02290 0.00554 130 10PX -0.02666 0.00342 0.06793 -0.04267 -0.02803 131 10PY -0.01577 -0.00088 0.01181 -0.01547 -0.00721 132 10PZ -0.00206 0.00788 -0.03423 0.02148 0.00483 133 11XX -0.00360 0.00010 0.00667 -0.00348 -0.00110 134 11YY -0.00217 -0.00036 0.01236 -0.00445 -0.00297 135 11ZZ -0.00242 -0.00033 0.01419 -0.00522 -0.00274 136 11XY -0.00029 -0.00014 -0.00371 0.00161 0.00023 137 11XZ 0.00029 0.00066 0.00189 -0.00008 -0.00023 138 11YZ 0.00029 0.00032 -0.00038 0.00060 -0.00005 139 12XX -0.00096 -0.00054 0.00740 -0.00280 -0.00228 140 12YY -0.00419 -0.00086 0.00826 -0.00560 -0.00313 141 12ZZ -0.00304 -0.00073 0.00322 -0.00372 -0.00200 142 12XY -0.00036 0.00148 0.00320 -0.00108 -0.00118 143 12XZ -0.00180 -0.00068 0.00123 -0.00214 -0.00105 144 12YZ -0.00122 -0.00046 0.00192 -0.00164 -0.00066 145 20 H 1S 0.00806 -0.00668 -0.02445 0.00358 0.00837 146 2S 0.00416 0.01114 -0.02142 0.00397 0.00503 81 82 83 84 85 81 3PZ 0.09163 82 4XX -0.00516 0.00110 83 4YY -0.00243 -0.00053 0.00186 84 4ZZ 0.00842 -0.00009 -0.00076 0.00152 85 4XY 0.00051 0.00010 -0.00004 -0.00021 0.00060 86 4XZ 0.00671 -0.00055 0.00002 0.00047 0.00035 87 4YZ -0.00282 0.00029 -0.00020 -0.00011 0.00008 88 12 H 1S -0.07096 0.00749 -0.00621 -0.00001 -0.00597 89 2S -0.05923 0.00741 -0.00559 -0.00043 -0.00478 90 13 H 1S -0.01609 -0.00785 0.01592 -0.00722 -0.00398 91 2S -0.01419 -0.00677 0.01454 -0.00670 -0.00267 92 14 H 1S 0.11945 -0.00608 -0.00754 0.01465 -0.00154 93 2S 0.10154 -0.00481 -0.00707 0.01314 -0.00103 94 15 C 1S -0.00100 -0.00014 0.00002 -0.00015 0.00023 95 2S 0.00277 -0.00006 -0.00001 0.00026 -0.00040 96 2PX 0.00844 0.00093 -0.00119 0.00027 -0.00136 97 2PY -0.00464 0.00179 -0.00192 0.00019 0.00010 98 2PZ 0.00211 0.00053 -0.00075 -0.00029 0.00011 99 3S -0.00158 -0.00041 0.00109 -0.00075 -0.00012 100 3PX 0.00143 0.00031 -0.00024 -0.00010 -0.00087 101 3PY -0.00497 0.00176 -0.00198 0.00028 -0.00007 102 3PZ 0.00149 0.00049 -0.00095 0.00051 -0.00010 103 4XX 0.00015 0.00010 -0.00002 -0.00007 0.00003 104 4YY 0.00023 0.00000 -0.00003 0.00003 -0.00005 105 4ZZ -0.00028 -0.00002 -0.00001 0.00009 0.00002 106 4XY 0.00013 -0.00012 -0.00001 0.00004 -0.00001 107 4XZ 0.00020 -0.00004 -0.00003 0.00007 -0.00004 108 4YZ 0.00041 0.00017 -0.00012 -0.00004 -0.00003 109 16 H 1S 0.00447 0.00071 -0.00099 0.00013 -0.00071 110 2S 0.00845 -0.00038 -0.00019 0.00027 -0.00043 111 17 H 1S -0.00279 0.00032 0.00008 -0.00040 0.00057 112 2S -0.00340 0.00089 0.00003 -0.00086 0.00034 113 18 H 1S -0.00280 -0.00039 0.00031 0.00051 0.00002 114 2S -0.00298 -0.00060 0.00012 0.00105 -0.00007 115 19 Br 1S -0.00010 0.00011 0.00006 0.00007 -0.00006 116 2S 0.00066 -0.00055 -0.00027 -0.00039 0.00033 117 3S -0.00079 0.00041 0.00017 0.00038 -0.00033 118 4S -0.00137 0.00066 0.00027 0.00061 -0.00054 119 5S 0.00033 -0.00036 0.00017 -0.00066 0.00048 120 6S 0.00470 0.00045 -0.00064 0.00027 0.00016 121 7PX 0.00107 -0.00058 0.00013 -0.00000 -0.00000 122 7PY 0.00006 -0.00009 -0.00009 0.00000 -0.00003 123 7PZ 0.00242 0.00013 -0.00009 0.00004 0.00001 124 8PX 0.00054 0.00178 -0.00054 0.00010 -0.00047 125 8PY 0.00352 0.00041 0.00019 0.00010 -0.00016 126 8PZ -0.00890 -0.00001 0.00043 -0.00009 0.00025 127 9PX -0.00234 -0.00327 0.00105 -0.00023 0.00108 128 9PY -0.00776 -0.00080 -0.00032 -0.00023 0.00042 129 9PZ 0.01684 -0.00009 -0.00083 0.00018 -0.00055 130 10PX 0.00044 -0.00273 0.00074 -0.00015 0.00114 131 10PY -0.00633 -0.00023 -0.00055 -0.00027 0.00048 132 10PZ 0.01589 0.00038 -0.00097 0.00003 -0.00043 133 11XX 0.00029 -0.00038 -0.00006 -0.00004 0.00002 134 11YY 0.00041 -0.00015 -0.00012 -0.00021 0.00025 135 11ZZ 0.00038 -0.00017 -0.00014 -0.00032 0.00022 136 11XY 0.00001 0.00008 0.00009 0.00011 0.00000 137 11XZ -0.00092 0.00023 -0.00005 -0.00002 0.00004 138 11YZ 0.00019 0.00016 -0.00003 0.00001 -0.00001 139 12XX -0.00010 -0.00007 0.00003 -0.00018 0.00001 140 12YY -0.00011 -0.00029 0.00014 -0.00028 0.00026 141 12ZZ -0.00011 -0.00014 -0.00004 -0.00008 0.00015 142 12XY 0.00072 -0.00025 0.00010 0.00006 -0.00004 143 12XZ -0.00047 -0.00021 0.00005 0.00001 0.00007 144 12YZ -0.00037 -0.00017 0.00006 -0.00002 0.00007 145 20 H 1S -0.01089 -0.00046 -0.00018 0.00142 -0.00052 146 2S -0.00282 -0.00108 -0.00106 0.00296 -0.00076 86 87 88 89 90 86 4XZ 0.00110 87 4YZ -0.00017 0.00024 88 12 H 1S -0.01242 0.00341 0.21159 89 2S -0.01078 0.00285 0.16121 0.13753 90 13 H 1S -0.00007 -0.00341 -0.02190 -0.03978 0.21282 91 2S 0.00000 -0.00260 -0.04032 -0.03959 0.16266 92 14 H 1S 0.00733 -0.00325 -0.02138 -0.04006 -0.02308 93 2S 0.00755 -0.00242 -0.04225 -0.04216 -0.04378 94 15 C 1S 0.00021 -0.00022 -0.00203 -0.00225 0.00283 95 2S -0.00036 0.00050 0.00450 0.00463 -0.00676 96 2PX -0.00095 0.00132 0.01085 0.01986 -0.01385 97 2PY -0.00029 -0.00018 0.00528 0.01078 -0.00844 98 2PZ -0.00019 0.00027 0.00248 0.00791 -0.00243 99 3S -0.00124 0.00071 0.00875 0.00668 -0.00557 100 3PX -0.00032 0.00068 0.00524 0.00887 -0.00195 101 3PY -0.00055 0.00010 0.00980 0.01262 -0.01359 102 3PZ -0.00017 0.00034 0.00651 0.00847 -0.00842 103 4XX -0.00002 -0.00005 -0.00030 0.00023 0.00062 104 4YY -0.00004 0.00005 0.00056 0.00056 -0.00065 105 4ZZ 0.00005 -0.00003 -0.00011 -0.00049 -0.00017 106 4XY 0.00008 0.00008 -0.00017 -0.00034 -0.00046 107 4XZ -0.00001 0.00007 0.00030 0.00034 -0.00084 108 4YZ -0.00008 -0.00001 0.00080 0.00133 -0.00069 109 16 H 1S -0.00045 0.00074 0.00590 0.01273 -0.00792 110 2S 0.00049 0.00026 -0.00522 -0.00013 0.00250 111 17 H 1S 0.00004 -0.00062 -0.00207 -0.00259 0.00465 112 2S -0.00014 -0.00088 -0.00256 -0.00029 0.01008 113 18 H 1S 0.00026 -0.00013 -0.00158 -0.00564 -0.00072 114 2S 0.00077 -0.00007 -0.00329 -0.00724 0.00037 115 19 Br 1S 0.00005 -0.00005 0.00049 0.00053 0.00008 116 2S -0.00016 0.00027 -0.00307 -0.00300 -0.00058 117 3S -0.00002 -0.00019 0.00344 0.00294 0.00076 118 4S -0.00010 -0.00031 0.00568 0.00473 0.00133 119 5S 0.00058 0.00017 -0.00616 -0.00536 -0.00126 120 6S 0.00000 -0.00028 -0.00207 0.00248 -0.00271 121 7PX 0.00066 -0.00010 -0.00329 -0.00563 0.00019 122 7PY 0.00021 -0.00015 -0.00061 -0.00092 -0.00038 123 7PZ 0.00016 -0.00004 -0.00015 0.00047 -0.00052 124 8PX -0.00174 -0.00029 0.01117 0.02033 -0.00072 125 8PY -0.00053 -0.00008 0.00302 0.00513 0.00072 126 8PZ -0.00029 0.00011 0.00038 -0.00172 0.00140 127 9PX 0.00315 0.00074 -0.02161 -0.03903 0.00107 128 9PY 0.00097 0.00033 -0.00637 -0.01069 -0.00126 129 9PZ 0.00046 -0.00021 -0.00070 0.00317 -0.00255 130 10PX 0.00286 0.00055 -0.02207 -0.03536 -0.00008 131 10PY 0.00058 0.00016 -0.00520 -0.00675 -0.00254 132 10PZ 0.00017 -0.00027 0.00063 0.00554 -0.00399 133 11XX 0.00006 0.00015 -0.00264 -0.00258 -0.00040 134 11YY -0.00010 0.00011 -0.00109 -0.00071 -0.00037 135 11ZZ -0.00007 0.00007 -0.00116 -0.00115 -0.00021 136 11XY -0.00011 -0.00003 -0.00012 -0.00029 -0.00006 137 11XZ 0.00003 0.00002 0.00028 0.00028 -0.00033 138 11YZ -0.00002 -0.00005 0.00035 0.00045 -0.00020 139 12XX -0.00010 -0.00002 0.00003 -0.00033 0.00055 140 12YY 0.00019 0.00010 -0.00308 -0.00386 -0.00011 141 12ZZ 0.00020 0.00012 -0.00224 -0.00212 -0.00079 142 12XY 0.00014 0.00002 -0.00078 -0.00159 0.00048 143 12XZ 0.00016 0.00007 -0.00134 -0.00197 -0.00003 144 12YZ 0.00012 0.00004 -0.00107 -0.00172 0.00014 145 20 H 1S -0.00010 0.00021 0.00218 0.00186 0.00047 146 2S 0.00159 0.00030 -0.00370 -0.00513 -0.00434 91 92 93 94 95 91 2S 0.14016 92 14 H 1S -0.04421 0.21187 93 2S -0.04532 0.16347 0.14420 94 15 C 1S -0.00098 0.00075 0.00073 2.05103 95 2S 0.00069 0.00022 -0.00064 -0.05364 0.30133 96 2PX 0.00322 -0.00276 -0.00008 0.00233 -0.00475 97 2PY -0.00415 -0.00134 0.00476 -0.00316 0.00249 98 2PZ -0.01211 -0.00218 -0.00211 0.00039 -0.00035 99 3S 0.00471 -0.01035 -0.01405 -0.18383 0.28871 100 3PX 0.00533 -0.00533 -0.00288 -0.00095 -0.00015 101 3PY -0.01075 -0.00219 0.00191 -0.00133 0.00510 102 3PZ -0.01105 0.00199 0.00334 -0.00090 0.00255 103 4XX -0.00003 -0.00016 -0.00029 -0.01864 0.00010 104 4YY -0.00029 0.00007 0.00002 -0.01637 -0.00471 105 4ZZ 0.00004 0.00052 0.00082 -0.01892 0.00068 106 4XY 0.00020 0.00021 0.00034 -0.00066 0.00137 107 4XZ 0.00032 0.00023 0.00054 0.00012 -0.00031 108 4YZ -0.00080 -0.00013 -0.00053 -0.00009 0.00020 109 16 H 1S 0.00164 -0.00149 0.00095 -0.05252 0.09979 110 2S 0.00719 0.00592 0.00614 -0.00424 0.01737 111 17 H 1S -0.00586 -0.00077 -0.00246 -0.05419 0.10496 112 2S -0.00230 -0.00412 -0.00529 -0.00775 0.02500 113 18 H 1S 0.00646 0.00248 0.00445 -0.05393 0.10356 114 2S 0.00505 0.00542 0.01086 -0.00732 0.02434 115 19 Br 1S 0.00110 0.00005 0.00105 -0.00052 0.00154 116 2S -0.00549 -0.00034 -0.00526 0.00336 -0.00902 117 3S 0.00414 0.00044 0.00401 -0.00390 0.00919 118 4S 0.00651 0.00073 0.00616 -0.00657 0.01559 119 5S -0.00082 -0.00277 -0.00423 0.00625 -0.01466 120 6S -0.00449 0.00517 0.00617 0.00073 0.00257 121 7PX 0.00052 0.00079 -0.00015 0.00025 0.00090 122 7PY -0.00005 -0.00001 0.00094 0.00417 -0.00551 123 7PZ -0.00046 0.00076 -0.00018 0.00008 0.00002 124 8PX -0.00055 -0.00272 0.00217 -0.00013 -0.00019 125 8PY 0.00120 -0.00022 -0.00156 -0.01163 0.02405 126 8PZ 0.00101 -0.00285 0.00177 -0.00015 0.00040 127 9PX 0.00034 0.00507 -0.00470 0.00010 -0.00102 128 9PY -0.00267 0.00051 0.00222 0.02125 -0.04768 129 9PZ -0.00171 0.00570 -0.00337 0.00037 -0.00112 130 10PX -0.00124 0.00660 -0.00163 -0.00231 0.00566 131 10PY -0.00379 0.00029 0.00257 0.02025 -0.04275 132 10PZ -0.00338 0.00474 -0.00410 -0.00104 0.00178 133 11XX -0.00282 0.00025 -0.00171 0.00075 -0.00237 134 11YY -0.00195 -0.00040 -0.00236 0.00341 -0.00633 135 11ZZ -0.00230 -0.00044 -0.00281 0.00141 -0.00475 136 11XY 0.00010 -0.00016 -0.00008 0.00032 0.00005 137 11XZ -0.00018 0.00026 0.00051 -0.00032 0.00106 138 11YZ 0.00022 0.00008 -0.00017 0.00016 -0.00018 139 12XX 0.00016 -0.00047 -0.00215 0.00301 -0.00711 140 12YY -0.00073 -0.00087 -0.00256 -0.00066 0.00105 141 12ZZ -0.00099 -0.00053 -0.00055 0.00115 -0.00371 142 12XY 0.00065 0.00125 0.00048 0.00049 -0.00111 143 12XZ 0.00008 -0.00011 0.00011 0.00079 -0.00171 144 12YZ -0.00009 -0.00003 -0.00012 -0.00013 0.00007 145 20 H 1S 0.00199 -0.00100 0.01484 0.00977 -0.02165 146 2S -0.00329 0.01429 0.03117 0.01164 -0.02374 96 97 98 99 100 96 2PX 0.40786 97 2PY 0.00900 0.37768 98 2PZ -0.00246 0.00110 0.40929 99 3S -0.00083 -0.01758 -0.00916 0.31035 100 3PX 0.18938 0.00566 -0.00527 0.00606 0.09102 101 3PY 0.00078 0.17160 0.00093 -0.00920 0.00076 102 3PZ -0.00278 -0.00271 0.19740 -0.00062 -0.00397 103 4XX -0.00280 0.00838 0.01394 0.00059 -0.00142 104 4YY 0.01081 -0.01105 0.00153 -0.00379 0.00483 105 4ZZ -0.01002 0.00830 -0.01567 0.00189 -0.00439 106 4XY 0.01084 0.01288 0.00429 0.00064 0.00508 107 4XZ 0.01637 0.00463 -0.01111 -0.00049 0.00757 108 4YZ 0.00438 0.00202 0.01123 0.00016 0.00190 109 16 H 1S 0.19632 0.15510 0.09234 0.08819 0.09128 110 2S 0.16792 0.13496 0.08035 0.00161 0.07571 111 17 H 1S -0.21690 0.02905 0.15260 0.09646 -0.10121 112 2S -0.17651 0.02849 0.12461 0.01677 -0.08196 113 18 H 1S -0.05761 0.06869 -0.24939 0.10165 -0.02336 114 2S -0.04729 0.05977 -0.20495 0.01842 -0.02094 115 19 Br 1S -0.00163 -0.00180 -0.00068 0.00229 0.00057 116 2S 0.01067 0.01179 0.00425 -0.01269 -0.00117 117 3S -0.01273 -0.01381 -0.00474 0.01167 -0.00211 118 4S -0.02129 -0.02529 -0.00766 0.01952 -0.00455 119 5S 0.02488 0.02594 0.00693 -0.01584 0.01382 120 6S 0.00438 0.01182 0.00506 0.00647 0.00188 121 7PX 0.00028 0.00402 0.00181 -0.00060 0.00549 122 7PY 0.00292 0.01108 0.00085 -0.03783 0.00191 123 7PZ 0.00242 0.00136 -0.00305 0.00202 0.00564 124 8PX -0.00169 -0.01295 -0.00624 -0.01471 -0.00888 125 8PY -0.01100 -0.03538 -0.00381 0.08085 0.00508 126 8PZ -0.00728 -0.00422 0.00926 -0.00994 -0.02022 127 9PX 0.00411 0.02536 0.01237 0.03245 0.01328 128 9PY 0.02292 0.06775 0.00796 -0.13541 -0.01227 129 9PZ 0.01397 0.00827 -0.01743 0.01909 0.03794 130 10PX 0.00994 0.01463 0.01458 0.03899 0.01403 131 10PY 0.02355 0.07364 0.00945 -0.11881 -0.00982 132 10PZ 0.01421 0.00531 -0.01235 0.02216 0.03416 133 11XX 0.00561 0.00181 0.00211 -0.00415 -0.00122 134 11YY 0.00680 0.01221 0.00256 -0.01069 0.00417 135 11ZZ 0.00518 0.00469 0.00218 -0.00299 -0.00212 136 11XY -0.00038 0.00349 0.00053 0.00246 0.00090 137 11XZ 0.00034 -0.00108 0.00055 -0.00095 -0.00075 138 11YZ 0.00079 0.00144 -0.00151 0.00075 -0.00002 139 12XX 0.00727 0.01311 0.00411 -0.00863 0.00283 140 12YY 0.00259 -0.01074 0.00028 -0.00009 0.00017 141 12ZZ 0.00648 0.00625 0.00096 -0.00420 0.00265 142 12XY 0.00307 -0.00626 -0.00002 -0.00399 0.00098 143 12XZ 0.00030 0.00337 -0.00166 -0.00273 0.00074 144 12YZ -0.00105 -0.00266 0.00372 -0.00086 -0.00025 145 20 H 1S -0.01206 0.02979 -0.01988 -0.05295 -0.00962 146 2S -0.02250 0.05713 -0.03813 -0.04850 -0.01395 101 102 103 104 105 101 3PY 0.08213 102 3PZ -0.00038 0.09824 103 4XX 0.00373 0.00654 0.00091 104 4YY -0.00457 0.00074 -0.00017 0.00104 105 4ZZ 0.00374 -0.00741 -0.00011 -0.00047 0.00126 106 4XY 0.00552 0.00179 0.00028 -0.00003 -0.00018 107 4XZ 0.00194 -0.00540 -0.00043 0.00029 0.00014 108 4YZ 0.00094 0.00538 0.00044 0.00011 -0.00058 109 16 H 1S 0.07008 0.04278 0.00536 0.00013 -0.00472 110 2S 0.05954 0.03528 0.00427 0.00126 -0.00471 111 17 H 1S 0.01652 0.07473 0.00796 -0.00758 0.00068 112 2S 0.01504 0.05813 0.00677 -0.00577 0.00015 113 18 H 1S 0.03271 -0.11925 -0.00632 -0.00589 0.01333 114 2S 0.02785 -0.09676 -0.00555 -0.00423 0.01106 115 19 Br 1S 0.00419 0.00228 -0.00041 -0.00091 -0.00037 116 2S -0.01897 -0.01048 0.00208 0.00428 0.00160 117 3S 0.01101 0.00628 -0.00158 -0.00273 -0.00071 118 4S 0.01525 0.00929 -0.00257 -0.00401 -0.00102 119 5S 0.01062 0.00310 0.00074 0.00033 -0.00116 120 6S -0.00260 0.00306 0.00164 -0.00319 0.00040 121 7PX 0.00856 0.00679 0.00021 0.00090 0.00010 122 7PY 0.01790 0.00249 0.00095 0.00029 0.00002 123 7PZ 0.00232 -0.00623 -0.00010 0.00026 0.00001 124 8PX -0.01625 -0.01297 0.00101 -0.00242 0.00031 125 8PY -0.02563 0.00391 -0.00035 -0.00216 0.00134 126 8PZ -0.00436 0.02187 0.00010 -0.00089 0.00043 127 9PX 0.02596 0.02075 -0.00225 0.00422 -0.00073 128 9PY 0.03651 -0.01122 -0.00002 0.00441 -0.00282 129 9PZ 0.00696 -0.04079 -0.00011 0.00165 -0.00090 130 10PX 0.01519 0.02021 -0.00150 0.00245 -0.00063 131 10PY 0.03654 -0.00833 0.00081 0.00250 -0.00199 132 10PZ 0.00416 -0.03438 0.00026 0.00104 -0.00098 133 11XX -0.01044 -0.00579 0.00066 0.00164 0.00055 134 11YY -0.00164 -0.00240 0.00150 0.00183 0.00099 135 11ZZ -0.01003 -0.00402 0.00054 0.00169 0.00014 136 11XY 0.00071 0.00055 0.00030 -0.00004 0.00047 137 11XZ 0.00003 0.00155 0.00009 -0.00004 0.00002 138 11YZ 0.00075 0.00135 0.00000 -0.00005 0.00014 139 12XX 0.00521 0.00078 0.00034 0.00117 -0.00015 140 12YY -0.00742 -0.00167 -0.00015 0.00115 -0.00032 141 12ZZ -0.00003 -0.00129 0.00026 0.00056 0.00014 142 12XY -0.00128 0.00002 -0.00039 0.00096 -0.00046 143 12XZ 0.00236 -0.00136 -0.00015 0.00025 0.00012 144 12YZ -0.00080 0.00119 -0.00003 0.00027 -0.00021 145 20 H 1S 0.02486 -0.00776 -0.00109 0.00127 0.00316 146 2S 0.02966 -0.01455 -0.00082 -0.00164 0.00489 106 107 108 109 110 106 4XY 0.00104 107 4XZ 0.00051 0.00107 108 4YZ 0.00033 -0.00022 0.00066 109 16 H 1S 0.01237 0.00706 0.00579 0.21236 110 2S 0.01129 0.00623 0.00523 0.16261 0.14478 111 17 H 1S -0.00298 -0.01273 0.00249 -0.02224 -0.04296 112 2S -0.00306 -0.01067 0.00244 -0.03744 -0.03802 113 18 H 1S -0.00146 0.00544 -0.00776 -0.02257 -0.04408 114 2S -0.00157 0.00500 -0.00740 -0.03911 -0.03994 115 19 Br 1S -0.00035 -0.00012 -0.00019 -0.00173 -0.00417 116 2S 0.00199 0.00073 0.00104 0.01066 0.02231 117 3S -0.00197 -0.00078 -0.00096 -0.01169 -0.01958 118 4S -0.00335 -0.00134 -0.00155 -0.02002 -0.03186 119 5S 0.00305 0.00124 0.00133 0.02146 0.02315 120 6S -0.00089 0.00033 -0.00077 0.00193 -0.00726 121 7PX 0.00054 0.00003 0.00016 0.00440 0.00164 122 7PY 0.00154 0.00076 0.00035 0.00821 0.01512 123 7PZ 0.00026 -0.00010 0.00012 0.00156 0.00070 124 8PX -0.00264 -0.00000 -0.00136 -0.01393 -0.01054 125 8PY -0.00552 -0.00177 -0.00180 -0.02612 -0.05789 126 8PZ -0.00093 0.00057 -0.00030 -0.00481 -0.00178 127 9PX 0.00525 -0.00002 0.00280 0.02651 0.02228 128 9PY 0.01048 0.00313 0.00356 0.04954 0.11102 129 9PZ 0.00179 -0.00107 0.00056 0.00917 0.00359 130 10PX 0.00358 0.00006 0.00192 0.02254 0.01319 131 10PY 0.00879 0.00298 0.00282 0.04778 0.09765 132 10PZ 0.00119 -0.00123 0.00097 0.00882 0.00165 133 11XX 0.00075 0.00027 0.00038 0.00401 0.00913 134 11YY 0.00113 0.00061 0.00058 0.00761 0.01033 135 11ZZ 0.00103 0.00024 0.00053 0.00496 0.01148 136 11XY -0.00012 -0.00006 -0.00006 0.00058 -0.00138 137 11XZ 0.00000 -0.00012 0.00004 0.00005 -0.00063 138 11YZ 0.00003 0.00006 -0.00013 0.00036 -0.00047 139 12XX 0.00121 0.00029 0.00085 0.00935 0.01257 140 12YY 0.00043 0.00002 0.00040 -0.00061 0.00278 141 12ZZ 0.00062 0.00039 0.00006 0.00493 0.00632 142 12XY 0.00044 0.00009 0.00035 0.00065 0.00364 143 12XZ 0.00029 0.00023 -0.00032 0.00095 0.00163 144 12YZ 0.00015 -0.00008 -0.00007 -0.00016 0.00058 145 20 H 1S -0.00193 0.00304 -0.00727 -0.01295 -0.01124 146 2S -0.00061 0.00306 -0.00660 -0.01123 -0.00749 111 112 113 114 115 111 17 H 1S 0.21112 112 2S 0.15360 0.12743 113 18 H 1S -0.02108 -0.03866 0.21082 114 2S -0.03964 -0.03954 0.15566 0.13205 115 19 Br 1S 0.00132 -0.00331 0.00134 -0.00136 2.39672 116 2S -0.00768 0.01541 -0.00748 0.00596 -1.27269 117 3S 0.00778 -0.00955 0.00709 -0.00291 0.48274 118 4S 0.01271 -0.01453 0.01108 -0.00457 0.74667 119 5S -0.01332 -0.00685 -0.00957 -0.00679 0.16426 120 6S 0.00505 0.00896 0.00297 0.00751 0.14293 121 7PX -0.00090 -0.00432 -0.00088 -0.00197 0.00026 122 7PY -0.00304 -0.00337 -0.00167 -0.00050 0.00030 123 7PZ -0.00076 0.00188 -0.00012 -0.00456 0.00016 124 8PX 0.00322 0.01752 0.00482 0.00977 -0.00174 125 8PY 0.01390 0.00682 0.00974 0.00337 -0.00132 126 8PZ 0.00374 -0.01221 -0.00048 0.01797 -0.00060 127 9PX -0.00601 -0.03316 -0.00989 -0.01941 0.00097 128 9PY -0.02795 -0.01117 -0.01993 -0.00677 0.00144 129 9PZ -0.00794 0.02417 0.00142 -0.03384 0.00085 130 10PX -0.00415 -0.02775 -0.00904 -0.01598 0.00999 131 10PY -0.02313 -0.00678 -0.01573 -0.00202 0.00514 132 10PZ -0.00456 0.02428 -0.00109 -0.03357 0.00177 133 11XX -0.00351 0.00619 -0.00331 0.00168 -0.38766 134 11YY -0.00413 0.00644 -0.00338 0.00367 -0.38766 135 11ZZ -0.00386 0.00557 -0.00428 0.00091 -0.38759 136 11XY 0.00098 0.00162 0.00086 0.00124 0.00009 137 11XZ 0.00063 0.00035 -0.00053 -0.00053 0.00004 138 11YZ -0.00037 -0.00178 0.00072 0.00183 -0.00003 139 12XX -0.00427 -0.00073 -0.00522 -0.00350 -0.10742 140 12YY -0.00248 -0.00062 -0.00337 -0.00313 -0.10715 141 12ZZ -0.00431 -0.00061 -0.00160 0.00097 -0.10731 142 12XY -0.00332 -0.00353 -0.00292 -0.00317 -0.00097 143 12XZ -0.00189 -0.00172 0.00152 0.00198 -0.00039 144 12YZ 0.00116 0.00063 -0.00237 -0.00198 0.00010 145 20 H 1S -0.01377 -0.01362 0.02865 0.05530 0.00157 146 2S -0.01248 -0.01203 0.04363 0.06741 -0.00152 116 117 118 119 120 116 2S 4.73319 117 3S -2.55628 1.97950 118 4S -3.77690 2.96200 4.46602 119 5S -0.63490 0.15430 0.05452 0.97732 120 6S -0.57380 0.18837 0.15275 0.69971 0.58427 121 7PX -0.00673 0.01397 0.01436 -0.00932 0.00418 122 7PY -0.00420 0.00776 0.00863 -0.00458 -0.00569 123 7PZ -0.00164 0.00269 0.00327 -0.00102 -0.00608 124 8PX 0.01359 -0.01982 -0.03037 0.01357 0.07843 125 8PY 0.00976 -0.01352 -0.02093 0.01085 0.04684 126 8PZ 0.00428 -0.00580 -0.00873 0.00281 0.02646 127 9PX -0.01230 0.02240 0.04574 -0.01459 -0.17387 128 9PY -0.01210 0.01783 0.03397 -0.01632 -0.09477 129 9PZ -0.00631 0.00855 0.01484 -0.00429 -0.05051 130 10PX -0.05336 0.04640 0.07850 -0.01195 -0.11431 131 10PY -0.02837 0.02624 0.04447 -0.01390 -0.05715 132 10PZ -0.01012 0.00997 0.01624 -0.00309 -0.03508 133 11XX 1.78855 -1.10711 -1.64294 -0.20276 -0.17162 134 11YY 1.78852 -1.10681 -1.64351 -0.19587 -0.18967 135 11ZZ 1.78832 -1.10678 -1.64354 -0.18986 -0.20518 136 11XY -0.00038 -0.00029 0.00139 -0.00822 0.02114 137 11XZ -0.00013 -0.00022 0.00058 -0.00294 0.00807 138 11YZ 0.00012 -0.00012 0.00007 -0.00300 0.00805 139 12XX 0.50695 -0.33089 -0.49328 -0.03922 -0.06109 140 12YY 0.50449 -0.32711 -0.48632 -0.04861 -0.05813 141 12ZZ 0.50432 -0.32530 -0.48256 -0.05588 -0.05692 142 12XY 0.00635 -0.00741 -0.01303 0.01394 -0.00468 143 12XZ 0.00255 -0.00298 -0.00529 0.00559 -0.00180 144 12YZ 0.00004 -0.00101 -0.00215 0.00405 -0.00030 145 20 H 1S -0.01044 0.01246 0.02220 -0.02555 -0.00405 146 2S 0.00559 -0.00071 0.00030 -0.01950 0.01751 121 122 123 124 125 121 7PX 2.30068 122 7PY -0.00356 2.30365 123 7PZ -0.00145 -0.00096 2.30566 124 8PX -0.85247 0.01078 0.00443 2.43107 125 8PY 0.01077 -0.86143 0.00291 -0.03240 2.45793 126 8PZ 0.00443 0.00291 -0.86733 -0.01357 -0.00873 127 9PX 0.04243 -0.02023 -0.00818 -0.26658 0.05862 128 9PY -0.02025 0.05957 -0.00547 0.05846 -0.31538 129 9PZ -0.00812 -0.00538 0.07110 0.02458 0.01542 130 10PX 0.10521 -0.02481 -0.01121 -0.26004 0.07319 131 10PY -0.02432 0.12315 -0.00716 0.07687 -0.32299 132 10PZ -0.01023 -0.00674 0.13537 0.03108 0.02112 133 11XX -0.01170 -0.00547 -0.00177 0.01398 0.00771 134 11YY -0.00939 -0.00538 -0.00149 0.00748 0.00679 135 11ZZ -0.00830 -0.00409 -0.00142 0.00429 0.00324 136 11XY -0.00222 -0.00185 -0.00047 0.00690 0.00563 137 11XZ -0.00085 -0.00048 -0.00079 0.00276 0.00152 138 11YZ -0.00055 -0.00052 -0.00054 0.00158 0.00154 139 12XX -0.00371 -0.00424 -0.00095 -0.01817 -0.00332 140 12YY -0.01064 -0.00135 -0.00098 0.00044 -0.00737 141 12ZZ -0.01235 -0.00553 -0.00006 0.00549 0.00401 142 12XY 0.00380 0.00408 0.00024 -0.01376 -0.01435 143 12XZ 0.00147 0.00049 0.00325 -0.00585 -0.00228 144 12YZ 0.00098 0.00128 0.00212 -0.00235 -0.00400 145 20 H 1S -0.00544 -0.00083 -0.00752 0.01793 0.00322 146 2S -0.01322 -0.00157 -0.01852 0.03413 0.00299 126 127 128 129 130 126 8PZ 2.47482 127 9PX 0.02493 0.58535 128 9PY 0.01574 -0.10308 0.67129 129 9PZ -0.34489 -0.04461 -0.02699 0.71956 130 10PX 0.03425 0.43978 -0.13116 -0.06206 0.34220 131 10PY 0.02396 -0.14004 0.55695 -0.04351 -0.14688 132 10PZ -0.36297 -0.05682 -0.03831 0.62839 -0.06569 133 11XX 0.00334 -0.01830 -0.01074 -0.00520 -0.02514 134 11YY 0.00230 -0.00621 -0.00883 -0.00330 -0.02404 135 11ZZ 0.00207 0.00005 -0.00216 -0.00263 -0.02365 136 11XY 0.00146 -0.01288 -0.01051 -0.00280 -0.00239 137 11XZ 0.00212 -0.00500 -0.00288 -0.00372 -0.00092 138 11YZ 0.00156 -0.00305 -0.00286 -0.00272 0.00023 139 12XX -0.00084 0.04357 0.01222 0.00304 0.02404 140 12YY 0.00050 0.01130 0.01753 0.00015 0.00119 141 12ZZ -0.00198 0.00227 -0.00226 0.00441 -0.00399 142 12XY -0.00093 0.02542 0.02636 0.00173 0.01562 143 12XZ -0.00799 0.01096 0.00440 0.01343 0.00685 144 12YZ -0.00582 0.00400 0.00721 0.01011 0.00201 145 20 H 1S 0.02430 -0.03540 -0.00724 -0.04636 -0.03164 146 2S 0.04919 -0.06008 -0.00502 -0.08670 -0.04365 131 132 133 134 135 131 10PY 0.47307 132 10PZ -0.04798 0.55407 133 11XX -0.01354 -0.00522 2.69223 134 11YY -0.01361 -0.00472 -0.28107 2.69239 135 11ZZ -0.01293 -0.00503 -0.28117 -0.28136 2.69270 136 11XY -0.00175 -0.00001 -0.00006 -0.00019 0.00012 137 11XZ 0.00016 -0.00095 0.00002 0.00011 -0.00002 138 11YZ -0.00041 -0.00108 0.00010 -0.00003 -0.00004 139 12XX 0.00312 0.00029 0.24544 0.18310 0.18720 140 12YY 0.00979 -0.00113 0.17767 0.24699 0.18658 141 12ZZ -0.00448 0.00284 0.17753 0.18233 0.24999 142 12XY 0.01802 -0.00017 0.00396 0.00363 0.00241 143 12XZ 0.00203 0.01044 0.00155 0.00106 0.00140 144 12YZ 0.00496 0.00807 0.00012 0.00029 0.00031 145 20 H 1S -0.00077 -0.05364 -0.00579 -0.00326 -0.00792 146 2S 0.00704 -0.08493 0.00297 0.00349 -0.00198 136 137 138 139 140 136 11XY 1.98243 137 11XZ -0.00001 1.98243 138 11YZ -0.00006 -0.00022 1.98257 139 12XX -0.00412 -0.00119 -0.00200 0.06651 140 12YY -0.00410 -0.00183 -0.00165 0.06026 0.06205 141 12ZZ -0.00560 -0.00158 -0.00173 0.05896 0.05841 142 12XY 0.04400 0.00048 0.00039 0.00460 0.00320 143 12XZ 0.00032 0.04338 0.00088 0.00165 0.00072 144 12YZ 0.00041 0.00081 0.04281 0.00062 0.00058 145 20 H 1S 0.00087 -0.00434 -0.00188 -0.00451 -0.00994 146 2S 0.00167 -0.00178 0.00090 -0.00753 -0.00852 141 142 143 144 145 141 12ZZ 0.06026 142 12XY 0.00092 0.00464 143 12XZ 0.00091 0.00102 0.00234 144 12YZ 0.00022 0.00080 0.00074 0.00157 145 20 H 1S 0.00189 -0.00277 0.00935 0.00348 0.21754 146 2S 0.00340 -0.00641 0.00542 0.00092 0.16399 146 146 2S 0.15056 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05344 2 2S -0.01355 0.32902 3 2PX 0.00000 0.00000 0.33594 4 2PY 0.00000 0.00000 0.00000 0.37633 5 2PZ 0.00000 0.00000 -0.00000 0.00000 0.42613 6 3S -0.03685 0.25564 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08804 0.00000 -0.00000 8 3PY 0.00000 0.00000 0.00000 0.08489 -0.00000 9 3PZ 0.00000 0.00000 -0.00000 0.00000 0.10152 10 4XX -0.00113 -0.00536 0.00000 0.00000 0.00000 11 4YY -0.00115 -0.00446 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00061 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 C 1S 0.00000 -0.00016 -0.00066 -0.00006 -0.00045 17 2S -0.00015 0.00417 0.01331 0.00124 0.00927 18 2PX -0.00077 0.01640 0.01965 0.00380 0.02477 19 2PY -0.00005 0.00092 0.00319 0.00024 0.00179 20 2PZ -0.00047 0.01004 0.02295 0.00201 0.00621 21 3S 0.00020 0.00227 0.01673 0.00142 0.01127 22 3PX -0.00052 0.00997 0.00337 0.00130 0.01506 23 3PY -0.00001 0.00042 0.00122 0.00164 0.00163 24 3PZ -0.00063 0.00794 0.01289 0.00112 -0.00175 25 4XX -0.00003 0.00082 -0.00021 0.00013 0.00143 26 4YY 0.00000 -0.00024 -0.00049 0.00003 -0.00025 27 4ZZ -0.00001 0.00009 0.00042 0.00011 -0.00051 28 4XY -0.00001 0.00024 0.00017 0.00031 0.00032 29 4XZ -0.00007 0.00142 0.00136 0.00025 0.00039 30 4YZ -0.00001 0.00013 0.00021 0.00017 0.00007 31 3 H 1S 0.00000 -0.00016 -0.00013 0.00000 -0.00046 32 2S 0.00016 -0.00289 -0.00126 0.00002 -0.00804 33 4 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 -0.00002 -0.00004 -0.00006 -0.00002 35 2PX 0.00000 -0.00004 -0.00004 -0.00007 -0.00005 36 2PY 0.00000 -0.00006 -0.00017 -0.00009 -0.00005 37 2PZ 0.00000 -0.00002 -0.00005 -0.00002 -0.00000 38 3S 0.00004 -0.00066 -0.00095 -0.00156 0.00019 39 3PX 0.00004 -0.00067 -0.00013 -0.00004 -0.00037 40 3PY 0.00006 -0.00101 -0.00222 -0.00162 -0.00033 41 3PZ 0.00002 -0.00033 -0.00041 -0.00016 -0.00002 42 4XX -0.00000 0.00000 0.00000 0.00001 0.00000 43 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 44 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 45 4XY -0.00000 0.00001 0.00001 0.00001 0.00001 46 4XZ -0.00000 0.00000 0.00000 0.00001 0.00000 47 4YZ -0.00000 0.00000 0.00001 0.00000 0.00000 48 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 50 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 51 2PY 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 52 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 53 3S 0.00000 -0.00009 -0.00015 -0.00017 0.00002 54 3PX 0.00001 -0.00013 -0.00007 -0.00030 -0.00000 55 3PY 0.00000 -0.00004 0.00009 0.00017 0.00004 56 3PZ 0.00000 -0.00001 -0.00003 0.00001 -0.00008 57 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 58 4YY -0.00000 0.00000 -0.00000 0.00000 0.00000 59 4ZZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 60 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 62 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 63 6 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 64 2S 0.00000 0.00000 0.00000 -0.00001 -0.00000 65 7 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00000 0.00000 0.00000 0.00001 0.00000 67 8 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 68 2S -0.00000 0.00001 0.00007 0.00008 -0.00015 69 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00000 0.00008 0.00016 0.00010 0.00011 71 10 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 72 2S 0.00000 -0.00010 -0.00002 -0.00040 -0.00020 73 11 C 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 74 2S 0.00000 -0.00004 -0.00011 0.00000 -0.00001 75 2PX 0.00000 -0.00022 -0.00026 0.00003 -0.00008 76 2PY 0.00000 -0.00002 -0.00003 -0.00001 -0.00000 77 2PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00000 78 3S 0.00008 -0.00140 -0.00278 0.00003 0.00002 79 3PX 0.00018 -0.00294 -0.00294 0.00014 -0.00075 80 3PY 0.00001 -0.00025 -0.00053 -0.00011 0.00001 81 3PZ 0.00001 -0.00012 -0.00009 0.00007 -0.00029 82 4XX -0.00000 0.00002 0.00009 -0.00000 0.00001 83 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 84 4ZZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 85 4XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 86 4XZ -0.00000 0.00001 0.00002 -0.00000 -0.00000 87 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 88 12 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 89 2S -0.00000 0.00012 0.00027 -0.00000 0.00006 90 13 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 91 2S 0.00000 -0.00005 -0.00029 -0.00009 -0.00006 92 14 H 1S 0.00000 -0.00000 -0.00001 0.00000 0.00000 93 2S 0.00001 -0.00029 -0.00057 0.00000 0.00015 94 15 C 1S 0.00000 -0.00017 -0.00012 -0.00119 -0.00000 95 2S -0.00018 0.00473 0.00230 0.02303 0.00005 96 2PX -0.00011 0.00221 -0.00026 0.00938 0.00001 97 2PY -0.00125 0.02659 0.01044 0.06540 0.00016 98 2PZ 0.00000 -0.00000 -0.00001 0.00008 0.00071 99 3S 0.00036 0.00123 0.00322 0.03216 0.00017 100 3PX -0.00013 0.00166 -0.00154 0.00555 0.00001 101 3PY -0.00126 0.01924 0.00635 0.02621 0.00009 102 3PZ -0.00000 0.00002 -0.00000 0.00007 0.00088 103 4XX 0.00000 -0.00024 0.00001 -0.00060 0.00000 104 4YY -0.00010 0.00221 0.00071 0.00169 0.00000 105 4ZZ 0.00000 -0.00026 -0.00008 -0.00068 0.00000 106 4XY -0.00003 0.00060 0.00026 0.00093 0.00000 107 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00014 108 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00113 109 16 H 1S 0.00000 -0.00018 0.00002 -0.00034 -0.00001 110 2S 0.00018 -0.00335 -0.00008 -0.00593 -0.00011 111 17 H 1S 0.00000 -0.00012 -0.00015 -0.00029 -0.00005 112 2S 0.00012 -0.00197 -0.00285 -0.00375 -0.00072 113 18 H 1S 0.00000 -0.00012 -0.00003 -0.00034 -0.00015 114 2S 0.00010 -0.00207 -0.00062 -0.00452 -0.00303 115 19 Br 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 117 3S -0.00000 0.00000 -0.00002 -0.00001 -0.00000 118 4S -0.00000 0.00002 -0.00011 -0.00006 -0.00002 119 5S -0.00000 -0.00046 0.00255 0.00121 0.00039 120 6S 0.00070 -0.00814 -0.00616 -0.00310 -0.00079 121 7PX -0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY -0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 124 8PX 0.00000 -0.00006 -0.00045 -0.00024 -0.00005 125 8PY 0.00000 -0.00003 -0.00023 -0.00010 -0.00002 126 8PZ 0.00000 -0.00000 -0.00004 -0.00002 0.00000 127 9PX -0.00009 0.00362 0.01641 0.00957 0.00205 128 9PY -0.00004 0.00174 0.00946 0.00309 0.00089 129 9PZ -0.00000 0.00029 0.00161 0.00069 -0.00055 130 10PX -0.00042 0.00498 0.01638 0.01172 0.00266 131 10PY -0.00018 0.00224 0.01166 0.00041 0.00105 132 10PZ -0.00000 0.00043 0.00204 0.00076 -0.00435 133 11XX 0.00000 -0.00002 0.00005 -0.00002 0.00000 134 11YY 0.00000 -0.00000 0.00001 0.00003 0.00000 135 11ZZ -0.00000 0.00000 0.00003 0.00001 0.00000 136 11XY 0.00000 -0.00003 -0.00005 -0.00001 -0.00001 137 11XZ 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 138 11YZ 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 139 12XX -0.00015 0.00227 0.00187 0.00415 0.00105 140 12YY -0.00003 0.00048 0.00256 -0.00009 0.00038 141 12ZZ -0.00000 -0.00008 0.00020 0.00015 0.00008 142 12XY -0.00016 0.00254 0.00363 0.00056 0.00066 143 12XZ -0.00003 0.00038 0.00061 0.00062 0.00066 144 12YZ -0.00001 0.00018 0.00057 0.00003 0.00024 145 20 H 1S -0.00185 0.02990 0.00357 0.00845 0.08946 146 2S -0.00043 0.00787 0.00215 0.00489 0.05440 6 7 8 9 10 6 3S 0.34164 7 3PX 0.00000 0.07926 8 3PY 0.00000 -0.00000 0.06770 9 3PZ 0.00000 -0.00000 -0.00000 0.08179 10 4XX -0.00366 0.00000 0.00000 0.00000 0.00162 11 4YY -0.00377 0.00000 0.00000 0.00000 -0.00002 12 4ZZ 0.00045 0.00000 0.00000 0.00000 -0.00020 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 C 1S 0.00030 -0.00047 -0.00000 -0.00043 -0.00003 17 2S 0.00169 0.00836 0.00053 0.00627 0.00084 18 2PX 0.01942 0.00348 0.00172 0.01461 -0.00075 19 2PY 0.00080 0.00115 0.00151 0.00104 0.00025 20 2PZ 0.01483 0.01592 0.00116 -0.00173 0.00151 21 3S -0.01545 0.00631 0.00009 0.00376 0.00178 22 3PX 0.00924 -0.00179 0.00050 0.01062 -0.00042 23 3PY -0.00041 -0.00008 0.00058 0.00090 0.00019 24 3PZ 0.01036 0.01052 0.00059 -0.00404 0.00133 25 4XX 0.00209 -0.00004 0.00016 0.00133 0.00004 26 4YY -0.00105 -0.00062 -0.00010 -0.00059 -0.00000 27 4ZZ -0.00013 0.00014 -0.00001 -0.00062 -0.00013 28 4XY 0.00014 0.00002 0.00019 0.00009 -0.00003 29 4XZ 0.00095 0.00014 0.00007 -0.00003 -0.00002 30 4YZ 0.00009 0.00008 0.00014 -0.00000 0.00002 31 3 H 1S -0.00347 -0.00217 -0.00003 -0.00262 -0.00002 32 2S -0.01189 -0.00391 -0.00006 -0.01125 -0.00047 33 4 C 1S 0.00004 0.00004 0.00006 0.00002 -0.00000 34 2S -0.00081 -0.00051 -0.00071 -0.00040 0.00000 35 2PX -0.00178 -0.00038 -0.00096 -0.00111 0.00000 36 2PY -0.00056 -0.00070 0.00005 -0.00037 -0.00000 37 2PZ -0.00080 -0.00069 0.00037 0.00002 -0.00000 38 3S -0.00392 -0.00247 -0.00248 -0.00043 0.00003 39 3PX -0.00465 -0.00035 -0.00060 -0.00195 0.00001 40 3PY -0.00224 -0.00228 -0.00060 -0.00049 -0.00012 41 3PZ -0.00164 -0.00101 0.00090 -0.00007 -0.00003 42 4XX 0.00013 0.00007 0.00003 0.00006 -0.00000 43 4YY -0.00008 -0.00007 -0.00004 -0.00008 0.00000 44 4ZZ 0.00001 0.00002 0.00001 0.00002 -0.00000 45 4XY 0.00007 0.00003 0.00006 0.00005 -0.00000 46 4XZ 0.00006 0.00003 0.00005 -0.00000 0.00000 47 4YZ 0.00003 0.00007 0.00001 -0.00000 0.00000 48 5 C 1S 0.00001 0.00000 0.00000 0.00000 -0.00000 49 2S -0.00017 -0.00011 0.00001 -0.00002 -0.00000 50 2PX -0.00010 0.00008 0.00026 -0.00007 0.00000 51 2PY -0.00042 -0.00021 0.00009 -0.00004 -0.00000 52 2PZ -0.00002 -0.00007 0.00000 -0.00010 -0.00000 53 3S -0.00132 -0.00079 -0.00053 0.00002 -0.00001 54 3PX -0.00064 0.00011 0.00015 -0.00017 0.00000 55 3PY -0.00149 -0.00015 0.00060 -0.00001 -0.00001 56 3PZ -0.00014 -0.00024 0.00004 -0.00059 -0.00001 57 4XX -0.00000 0.00001 0.00001 -0.00000 0.00000 58 4YY 0.00001 -0.00001 -0.00001 0.00001 -0.00000 59 4ZZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 60 4XY 0.00000 -0.00000 0.00001 0.00000 -0.00000 61 4XZ -0.00000 -0.00000 -0.00000 -0.00001 0.00000 62 4YZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 63 6 H 1S -0.00002 -0.00002 -0.00003 0.00000 0.00000 64 2S -0.00028 -0.00015 -0.00036 0.00005 0.00000 65 7 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 66 2S 0.00011 0.00003 -0.00002 0.00001 -0.00000 67 8 H 1S -0.00002 0.00014 0.00031 -0.00032 0.00000 68 2S 0.00083 0.00072 0.00220 -0.00131 -0.00000 69 9 H 1S 0.00009 0.00010 0.00003 0.00009 0.00000 70 2S 0.00163 0.00135 0.00062 0.00116 -0.00000 71 10 H 1S -0.00027 -0.00001 -0.00052 -0.00032 0.00000 72 2S -0.00144 0.00007 -0.00243 -0.00119 0.00001 73 11 C 1S 0.00006 0.00011 0.00000 0.00001 -0.00000 74 2S -0.00095 -0.00129 0.00002 -0.00015 0.00002 75 2PX -0.00348 -0.00224 0.00024 -0.00103 0.00012 76 2PY 0.00003 -0.00002 -0.00030 0.00004 0.00001 77 2PZ -0.00044 -0.00013 0.00012 -0.00007 0.00000 78 3S -0.00441 -0.00556 0.00010 -0.00004 0.00033 79 3PX -0.00879 -0.00400 0.00036 -0.00174 0.00072 80 3PY -0.00001 -0.00051 -0.00064 0.00012 0.00008 81 3PZ -0.00096 -0.00013 0.00022 -0.00068 0.00000 82 4XX 0.00026 0.00048 -0.00001 0.00009 0.00000 83 4YY -0.00004 -0.00010 -0.00001 -0.00003 0.00000 84 4ZZ -0.00004 -0.00009 0.00002 -0.00000 -0.00000 85 4XY -0.00002 0.00000 -0.00001 -0.00001 0.00000 86 4XZ 0.00007 0.00009 -0.00001 -0.00003 -0.00000 87 4YZ 0.00000 0.00001 0.00000 -0.00000 0.00000 88 12 H 1S 0.00010 0.00012 -0.00000 0.00005 -0.00000 89 2S 0.00159 0.00182 -0.00003 0.00056 -0.00002 90 13 H 1S -0.00020 -0.00028 -0.00028 -0.00012 -0.00000 91 2S -0.00082 -0.00105 -0.00120 -0.00044 -0.00003 92 14 H 1S -0.00043 -0.00044 0.00008 -0.00002 -0.00000 93 2S -0.00263 -0.00186 0.00029 0.00022 -0.00007 94 15 C 1S 0.00011 -0.00009 -0.00124 -0.00001 0.00000 95 2S 0.00204 0.00124 0.01610 0.00006 -0.00026 96 2PX 0.00272 0.00056 0.00410 0.00001 0.00001 97 2PY 0.02374 0.00489 0.02093 0.00001 -0.00070 98 2PZ -0.00002 -0.00000 0.00015 -0.00017 0.00001 99 3S -0.01272 0.00151 0.01947 0.00017 -0.00093 100 3PX 0.00188 -0.00154 0.00250 0.00000 -0.00021 101 3PY 0.01162 0.00380 0.00744 -0.00002 -0.00097 102 3PZ 0.00005 -0.00002 0.00014 -0.00186 -0.00000 103 4XX -0.00070 -0.00017 -0.00061 0.00001 0.00001 104 4YY 0.00292 0.00042 0.00084 0.00000 -0.00003 105 4ZZ -0.00090 -0.00014 -0.00130 -0.00001 0.00000 106 4XY 0.00026 0.00028 0.00014 -0.00000 0.00001 107 4XZ 0.00000 0.00000 -0.00000 0.00007 0.00000 108 4YZ 0.00000 0.00000 -0.00000 0.00065 -0.00000 109 16 H 1S -0.00158 0.00018 -0.00277 -0.00020 -0.00000 110 2S -0.00566 -0.00028 -0.00876 -0.00047 0.00015 111 17 H 1S -0.00195 -0.00067 -0.00128 -0.00032 0.00002 112 2S -0.00628 -0.00340 -0.00423 -0.00097 0.00036 113 18 H 1S -0.00154 -0.00030 -0.00333 -0.00095 -0.00000 114 2S -0.00475 -0.00123 -0.00755 -0.00480 -0.00015 115 19 Br 1S 0.00001 -0.00001 -0.00000 0.00000 0.00000 116 2S -0.00026 0.00014 0.00008 -0.00005 -0.00000 117 3S 0.00071 -0.00016 -0.00009 0.00007 0.00000 118 4S 0.00245 -0.00031 -0.00017 0.00019 -0.00000 119 5S -0.00459 0.00097 0.00042 0.00069 0.00036 120 6S -0.02793 -0.01761 -0.00945 -0.00177 0.00025 121 7PX 0.00003 0.00003 0.00003 0.00001 0.00000 122 7PY 0.00002 0.00003 0.00000 0.00001 0.00000 123 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000 124 8PX -0.00122 -0.00143 -0.00153 -0.00037 -0.00000 125 8PY -0.00051 -0.00140 -0.00006 -0.00014 -0.00002 126 8PZ 0.00001 -0.00048 -0.00022 -0.00015 -0.00000 127 9PX 0.01635 0.01515 0.01843 0.00410 0.00010 128 9PY 0.00539 0.01631 0.00031 0.00131 0.00119 129 9PZ -0.00046 0.00612 0.00274 0.00244 0.00023 130 10PX 0.02248 0.00884 0.01981 0.00465 -0.00005 131 10PY 0.00574 0.01692 -0.00092 0.00130 0.00260 132 10PZ -0.00219 0.00781 0.00346 0.00433 0.00055 133 11XX -0.00136 0.00021 -0.00050 -0.00022 -0.00000 134 11YY -0.00052 0.00009 0.00040 -0.00012 -0.00000 135 11ZZ -0.00017 0.00037 0.00035 0.00005 -0.00000 136 11XY -0.00019 -0.00015 -0.00001 -0.00003 0.00001 137 11XZ -0.00003 -0.00003 -0.00005 -0.00005 0.00000 138 11YZ -0.00001 -0.00004 -0.00000 -0.00004 0.00000 139 12XX 0.00427 0.00194 0.00439 0.00098 0.00008 140 12YY 0.00028 0.00342 -0.00010 0.00033 0.00007 141 12ZZ -0.00084 0.00061 0.00043 -0.00002 -0.00001 142 12XY 0.00301 0.00155 0.00002 0.00043 0.00014 143 12XZ 0.00047 0.00029 0.00041 0.00085 0.00000 144 12YZ 0.00016 0.00039 0.00000 0.00038 0.00002 145 20 H 1S 0.04167 0.00264 0.00338 0.05000 -0.00121 146 2S 0.01073 0.00270 0.00231 0.04609 -0.00266 11 12 13 14 15 11 4YY 0.00149 12 4ZZ -0.00023 0.00182 13 4XY -0.00000 0.00000 0.00127 14 4XZ 0.00000 0.00000 -0.00000 0.00090 15 4YZ -0.00000 0.00000 0.00000 0.00000 0.00085 16 2 C 1S 0.00000 -0.00000 -0.00001 -0.00007 -0.00001 17 2S -0.00024 0.00001 0.00018 0.00126 0.00013 18 2PX -0.00049 0.00052 0.00022 0.00120 0.00023 19 2PY 0.00003 0.00009 0.00045 0.00021 0.00020 20 2PZ -0.00020 -0.00063 0.00023 0.00025 0.00005 21 3S -0.00107 -0.00003 0.00014 0.00089 0.00007 22 3PX -0.00056 0.00016 0.00002 0.00011 0.00008 23 3PY -0.00009 -0.00002 0.00033 0.00009 0.00018 24 3PZ -0.00055 -0.00077 0.00008 -0.00002 -0.00000 25 4XX 0.00000 -0.00011 -0.00002 -0.00001 0.00001 26 4YY 0.00002 -0.00002 -0.00000 -0.00003 -0.00000 27 4ZZ -0.00002 0.00005 -0.00001 -0.00000 -0.00001 28 4XY -0.00000 -0.00001 -0.00003 0.00002 -0.00001 29 4XZ -0.00003 -0.00001 0.00003 0.00003 0.00000 30 4YZ -0.00000 -0.00001 -0.00001 0.00000 -0.00000 31 3 H 1S -0.00000 0.00013 -0.00000 0.00003 -0.00000 32 2S -0.00019 0.00130 -0.00000 -0.00004 -0.00001 33 4 C 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 34 2S 0.00000 -0.00000 0.00001 -0.00000 0.00000 35 2PX 0.00001 -0.00000 0.00001 0.00000 0.00000 36 2PY 0.00002 -0.00000 0.00003 0.00000 0.00001 37 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 38 3S 0.00017 -0.00012 0.00006 0.00000 0.00001 39 3PX 0.00009 -0.00002 0.00002 0.00001 0.00001 40 3PY 0.00030 -0.00013 0.00012 -0.00002 0.00005 41 3PZ 0.00009 -0.00002 0.00001 0.00000 -0.00000 42 4XX -0.00000 0.00000 -0.00000 0.00000 -0.00000 43 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 44 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 45 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 47 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 49 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 50 2PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 51 2PY 0.00000 0.00000 -0.00000 0.00000 0.00000 52 2PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 53 3S -0.00001 0.00001 0.00000 0.00000 0.00000 54 3PX 0.00000 -0.00000 0.00000 0.00000 0.00000 55 3PY -0.00002 0.00002 -0.00001 0.00000 0.00000 56 3PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 57 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 58 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 59 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 61 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 63 6 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 64 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 65 7 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 66 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 67 8 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 68 2S 0.00002 -0.00001 -0.00000 -0.00000 0.00001 69 9 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 70 2S -0.00001 0.00000 -0.00000 0.00000 -0.00000 71 10 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 72 2S 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 73 11 C 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 74 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 75 2PX -0.00000 -0.00001 0.00002 0.00000 0.00000 76 2PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00004 -0.00011 0.00004 -0.00003 -0.00000 79 3PX 0.00001 -0.00017 0.00010 -0.00004 0.00001 80 3PY 0.00001 -0.00003 -0.00004 -0.00001 -0.00000 81 3PZ 0.00001 -0.00001 0.00000 -0.00000 0.00000 82 4XX -0.00000 0.00000 -0.00000 0.00000 0.00000 83 4YY 0.00000 -0.00000 0.00000 -0.00000 0.00000 84 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 85 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 86 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 88 12 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 89 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 90 13 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 91 2S 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S -0.00001 0.00005 0.00000 0.00001 -0.00000 94 15 C 1S -0.00011 0.00000 -0.00003 -0.00000 0.00000 95 2S 0.00239 -0.00030 0.00052 0.00000 -0.00000 96 2PX 0.00089 -0.00009 0.00044 -0.00000 -0.00000 97 2PY 0.00117 -0.00071 0.00112 0.00000 -0.00000 98 2PZ 0.00001 0.00000 -0.00000 0.00015 0.00122 99 3S 0.00421 -0.00169 0.00030 -0.00000 -0.00000 100 3PX 0.00070 -0.00020 0.00049 -0.00000 0.00000 101 3PY 0.00102 -0.00159 0.00019 0.00000 -0.00000 102 3PZ 0.00001 -0.00000 0.00000 0.00008 0.00082 103 4XX -0.00002 0.00000 0.00000 0.00000 -0.00000 104 4YY 0.00002 -0.00002 -0.00005 0.00000 -0.00000 105 4ZZ -0.00002 0.00002 0.00001 -0.00000 -0.00000 106 4XY -0.00006 0.00000 -0.00005 0.00000 0.00000 107 4XZ 0.00000 -0.00000 0.00000 0.00001 -0.00003 108 4YZ -0.00000 -0.00000 0.00000 -0.00002 -0.00011 109 16 H 1S 0.00008 -0.00000 0.00002 0.00000 0.00001 110 2S 0.00026 -0.00002 0.00011 0.00000 0.00005 111 17 H 1S -0.00000 -0.00000 0.00006 0.00001 0.00002 112 2S -0.00031 0.00001 0.00018 0.00008 0.00007 113 18 H 1S 0.00001 0.00001 0.00001 0.00001 0.00007 114 2S -0.00022 0.00046 0.00003 0.00006 0.00030 115 19 Br 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 116 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 117 3S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 118 4S 0.00000 0.00000 -0.00001 -0.00000 -0.00000 119 5S 0.00006 -0.00006 0.00039 0.00005 0.00003 120 6S 0.00009 0.00004 0.00002 0.00001 0.00001 121 7PX 0.00000 -0.00000 0.00000 0.00000 0.00000 122 7PY -0.00000 -0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 124 8PX -0.00001 0.00000 -0.00003 -0.00000 -0.00000 125 8PY 0.00000 0.00000 -0.00001 -0.00000 -0.00000 126 8PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 127 9PX 0.00060 -0.00019 0.00119 0.00020 0.00016 128 9PY -0.00028 -0.00003 0.00028 0.00018 0.00001 129 9PZ 0.00007 -0.00001 0.00019 0.00017 0.00006 130 10PX 0.00202 -0.00092 0.00057 0.00010 0.00013 131 10PY -0.00123 -0.00001 0.00003 0.00014 0.00000 132 10PZ 0.00026 -0.00033 0.00015 0.00058 0.00016 133 11XX -0.00000 -0.00000 0.00001 0.00000 -0.00000 134 11YY -0.00000 -0.00000 0.00000 0.00000 -0.00000 135 11ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 138 11YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 139 12XX -0.00004 -0.00011 0.00024 0.00002 0.00004 140 12YY 0.00000 -0.00008 0.00002 0.00002 0.00000 141 12ZZ -0.00001 -0.00000 0.00003 -0.00000 0.00000 142 12XY 0.00000 -0.00009 0.00010 0.00004 0.00001 143 12XZ -0.00001 0.00000 0.00005 -0.00002 0.00002 144 12YZ 0.00000 -0.00000 0.00001 -0.00001 0.00000 145 20 H 1S -0.00118 0.00636 0.00004 0.00069 0.00134 146 2S -0.00239 0.00619 0.00001 0.00015 0.00027 16 17 18 19 20 16 2 C 1S 2.05150 17 2S -0.01195 0.31128 18 2PX 0.00000 0.00000 0.37674 19 2PY 0.00000 0.00000 0.00000 0.39367 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39857 21 3S -0.03571 0.23470 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08323 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09513 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00000 0.09102 25 4XX -0.00114 -0.00451 0.00000 0.00000 0.00000 26 4YY -0.00116 -0.00420 0.00000 0.00000 0.00000 27 4ZZ -0.00132 -0.00129 0.00000 0.00000 0.00000 28 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00168 0.02677 0.00696 0.00711 0.08437 32 2S -0.00048 0.00734 0.00425 0.00492 0.05570 33 4 C 1S 0.00000 -0.00014 -0.00005 -0.00108 0.00000 34 2S -0.00014 0.00376 0.00108 0.02221 -0.00004 35 2PX -0.00006 0.00123 -0.00007 0.00485 -0.00001 36 2PY -0.00107 0.02318 0.00489 0.07069 -0.00002 37 2PZ -0.00000 0.00008 0.00001 0.00026 0.00047 38 3S 0.00015 0.00232 0.00159 0.03046 -0.00020 39 3PX -0.00009 0.00108 0.00033 0.00294 -0.00000 40 3PY -0.00135 0.01855 0.00340 0.02988 0.00014 41 3PZ -0.00001 0.00007 0.00003 0.00021 0.00186 42 4XX 0.00000 -0.00025 0.00002 -0.00059 -0.00000 43 4YY -0.00010 0.00240 0.00051 0.00205 0.00002 44 4ZZ 0.00000 -0.00024 -0.00005 -0.00070 -0.00000 45 4XY -0.00001 0.00027 0.00055 0.00066 0.00001 46 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00007 47 4YZ 0.00000 0.00000 0.00000 0.00001 0.00104 48 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00002 -0.00001 -0.00007 -0.00003 50 2PX 0.00000 -0.00001 -0.00000 -0.00003 -0.00001 51 2PY 0.00000 -0.00008 -0.00003 -0.00024 -0.00005 52 2PZ 0.00000 -0.00003 -0.00001 -0.00011 -0.00003 53 3S 0.00002 -0.00037 -0.00018 -0.00103 -0.00120 54 3PX 0.00001 -0.00008 -0.00012 -0.00036 -0.00008 55 3PY 0.00009 -0.00138 -0.00040 -0.00227 -0.00054 56 3PZ 0.00001 -0.00040 -0.00017 -0.00142 -0.00039 57 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 58 4YY -0.00000 0.00001 0.00000 0.00004 0.00001 59 4ZZ 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 60 4XY -0.00000 0.00000 -0.00000 0.00001 0.00000 61 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 62 4YZ -0.00000 0.00000 0.00000 0.00002 0.00000 63 6 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 64 2S 0.00001 -0.00018 -0.00003 -0.00042 0.00001 65 7 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00000 0.00007 0.00002 0.00025 0.00003 67 8 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 68 2S 0.00000 -0.00010 0.00001 -0.00032 -0.00002 69 9 H 1S 0.00000 -0.00015 -0.00014 -0.00030 -0.00005 70 2S 0.00017 -0.00277 -0.00250 -0.00437 -0.00073 71 10 H 1S 0.00000 -0.00014 -0.00002 -0.00044 -0.00004 72 2S 0.00015 -0.00253 -0.00064 -0.00647 -0.00041 73 11 C 1S 0.00000 -0.00013 -0.00075 -0.00033 -0.00009 74 2S -0.00014 0.00376 0.01509 0.00672 0.00182 75 2PX -0.00072 0.01536 0.02745 0.01935 0.00476 76 2PY -0.00033 0.00704 0.01938 0.00245 0.00197 77 2PZ -0.00006 0.00142 0.00417 0.00192 -0.00057 78 3S 0.00034 0.00111 0.02474 0.00930 0.00368 79 3PX -0.00078 0.01160 0.00891 0.01287 0.00335 80 3PY -0.00031 0.00513 0.01302 -0.00268 0.00127 81 3PZ -0.00007 0.00114 0.00275 0.00159 -0.00065 82 4XX -0.00004 0.00085 -0.00046 0.00125 0.00029 83 4YY -0.00000 0.00003 0.00029 -0.00036 0.00006 84 4ZZ 0.00000 -0.00022 -0.00046 -0.00010 0.00003 85 4XY -0.00005 0.00106 0.00117 0.00005 0.00025 86 4XZ -0.00001 0.00021 0.00023 0.00024 0.00041 87 4YZ -0.00001 0.00010 0.00023 0.00000 0.00011 88 12 H 1S 0.00000 -0.00012 -0.00039 -0.00002 -0.00001 89 2S 0.00013 -0.00224 -0.00640 -0.00023 -0.00015 90 13 H 1S 0.00000 -0.00011 -0.00010 -0.00035 -0.00000 91 2S 0.00011 -0.00188 -0.00118 -0.00593 -0.00006 92 14 H 1S 0.00000 -0.00011 -0.00021 -0.00004 -0.00023 93 2S 0.00010 -0.00203 -0.00319 -0.00016 -0.00456 94 15 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 -0.00002 -0.00005 -0.00007 -0.00001 96 2PX 0.00000 -0.00004 -0.00006 -0.00007 -0.00004 97 2PY 0.00000 -0.00006 -0.00016 -0.00010 -0.00005 98 2PZ 0.00000 -0.00002 -0.00005 -0.00003 0.00000 99 3S 0.00004 -0.00069 -0.00127 -0.00171 0.00011 100 3PX 0.00005 -0.00070 -0.00027 -0.00018 -0.00067 101 3PY 0.00005 -0.00085 -0.00176 -0.00127 -0.00044 102 3PZ 0.00002 -0.00031 -0.00050 -0.00004 -0.00008 103 4XX -0.00000 0.00000 0.00001 0.00001 0.00000 104 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 105 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 106 4XY -0.00000 0.00000 0.00002 0.00001 0.00001 107 4XZ -0.00000 0.00000 0.00001 0.00001 0.00000 108 4YZ -0.00000 0.00000 0.00001 0.00001 0.00000 109 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 110 2S 0.00000 -0.00003 -0.00003 -0.00019 -0.00009 111 17 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00000 0.00007 0.00017 0.00010 0.00006 113 18 H 1S 0.00000 -0.00000 -0.00001 -0.00000 0.00000 114 2S 0.00001 -0.00019 -0.00031 -0.00010 0.00004 115 19 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 116 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 117 3S -0.00000 0.00000 0.00000 0.00000 -0.00000 118 4S -0.00000 0.00000 0.00000 0.00000 -0.00000 119 5S 0.00000 -0.00001 -0.00005 -0.00001 0.00000 120 6S 0.00000 0.00000 -0.00021 -0.00002 -0.00000 121 7PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 122 7PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 123 7PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 124 8PX -0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY -0.00000 0.00000 0.00000 0.00000 -0.00000 126 8PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 127 9PX 0.00000 -0.00006 -0.00031 -0.00002 -0.00002 128 9PY 0.00000 -0.00000 -0.00003 -0.00000 0.00000 129 9PZ 0.00000 -0.00001 -0.00002 0.00000 0.00000 130 10PX 0.00013 -0.00210 -0.00559 -0.00037 -0.00031 131 10PY -0.00000 -0.00000 -0.00045 0.00004 0.00005 132 10PZ 0.00002 -0.00025 -0.00044 0.00005 0.00012 133 11XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 134 11YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 135 11ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 136 11XY -0.00000 0.00000 -0.00000 -0.00000 0.00000 137 11XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 138 11YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 139 12XX -0.00000 -0.00001 0.00012 -0.00001 0.00004 140 12YY 0.00000 -0.00001 -0.00005 0.00000 0.00000 141 12ZZ 0.00000 -0.00000 -0.00002 -0.00000 0.00000 142 12XY 0.00000 -0.00002 -0.00000 -0.00000 0.00000 143 12XZ -0.00000 0.00001 0.00006 0.00000 -0.00001 144 12YZ -0.00000 0.00000 0.00001 0.00000 -0.00000 145 20 H 1S 0.00000 -0.00014 -0.00011 -0.00000 -0.00045 146 2S 0.00014 -0.00261 -0.00104 0.00002 -0.00777 21 22 23 24 25 21 3S 0.32354 22 3PX 0.00000 0.06176 23 3PY 0.00000 0.00000 0.08128 24 3PZ 0.00000 -0.00000 0.00000 0.06945 25 4XX -0.00434 0.00000 0.00000 0.00000 0.00118 26 4YY -0.00312 0.00000 0.00000 0.00000 -0.00006 27 4ZZ 0.00063 0.00000 0.00000 0.00000 -0.00010 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 31 3 H 1S 0.04072 0.00413 0.00528 0.04680 -0.00100 32 2S 0.01641 0.00386 0.00508 0.04733 -0.00207 33 4 C 1S -0.00006 -0.00007 -0.00138 0.00001 0.00000 34 2S 0.00411 0.00076 0.01792 -0.00010 -0.00025 35 2PX 0.00249 0.00246 0.00325 -0.00005 0.00002 36 2PY 0.02607 0.00333 0.02763 0.00012 -0.00065 37 2PZ 0.00026 -0.00001 -0.00002 0.00160 -0.00001 38 3S -0.00082 0.00117 0.02179 -0.00033 -0.00084 39 3PX 0.00272 0.00351 0.00217 -0.00004 -0.00011 40 3PY 0.01705 0.00275 0.01069 0.00024 -0.00110 41 3PZ 0.00019 0.00001 0.00004 0.00166 0.00000 42 4XX -0.00110 -0.00009 -0.00089 -0.00000 0.00001 43 4YY 0.00356 0.00028 0.00153 0.00001 -0.00004 44 4ZZ -0.00102 -0.00008 -0.00160 0.00000 0.00000 45 4XY 0.00019 0.00030 0.00010 0.00000 0.00000 46 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 47 4YZ -0.00001 0.00000 0.00000 0.00060 0.00000 48 5 C 1S 0.00002 0.00001 0.00008 0.00002 -0.00000 49 2S -0.00031 -0.00011 -0.00128 -0.00033 -0.00000 50 2PX -0.00022 -0.00027 -0.00050 -0.00013 0.00000 51 2PY -0.00227 -0.00045 -0.00357 0.00050 -0.00000 52 2PZ 0.00045 -0.00018 -0.00111 -0.00005 -0.00000 53 3S -0.00058 -0.00043 -0.00300 -0.00238 -0.00004 54 3PX -0.00063 -0.00109 -0.00094 -0.00025 0.00000 55 3PY -0.00613 -0.00098 -0.00576 0.00081 -0.00003 56 3PZ 0.00126 -0.00046 -0.00307 -0.00002 -0.00002 57 4XX -0.00005 0.00000 -0.00005 0.00000 0.00000 58 4YY 0.00025 0.00003 0.00046 0.00001 -0.00000 59 4ZZ -0.00009 -0.00001 -0.00024 0.00001 0.00000 60 4XY 0.00003 -0.00001 0.00005 -0.00000 -0.00000 61 4XZ 0.00001 0.00001 0.00000 0.00000 -0.00000 62 4YZ 0.00002 0.00001 0.00006 0.00000 -0.00000 63 6 H 1S -0.00025 -0.00030 -0.00023 0.00015 0.00000 64 2S -0.00172 -0.00121 -0.00140 0.00078 0.00001 65 7 H 1S 0.00007 0.00001 0.00021 -0.00001 -0.00000 66 2S 0.00115 0.00015 0.00243 0.00001 -0.00000 67 8 H 1S -0.00027 -0.00004 -0.00030 -0.00018 0.00000 68 2S -0.00198 -0.00015 -0.00192 -0.00090 0.00001 69 9 H 1S -0.00340 0.00041 -0.00223 0.00026 0.00002 70 2S -0.01257 -0.00110 -0.00763 0.00021 0.00037 71 10 H 1S -0.00176 0.00040 -0.00234 -0.00064 -0.00000 72 2S -0.00902 0.00005 -0.00838 -0.00110 0.00007 73 11 C 1S 0.00003 -0.00095 -0.00036 -0.00019 -0.00004 74 2S 0.00188 0.01159 0.00502 0.00176 0.00089 75 2PX 0.01591 0.00616 0.01020 0.00279 -0.00069 76 2PY 0.00599 0.01018 -0.00180 0.00064 0.00112 77 2PZ 0.00054 0.00289 0.00173 -0.00134 0.00033 78 3S -0.01354 0.01864 0.00535 0.00339 0.00181 79 3PX 0.00722 -0.00161 0.00778 0.00225 -0.00043 80 3PY 0.00160 0.00843 -0.00428 0.00048 0.00102 81 3PZ -0.00022 0.00228 0.00156 -0.00200 0.00025 82 4XX 0.00119 -0.00025 0.00092 0.00020 0.00006 83 4YY 0.00003 0.00034 -0.00059 0.00008 -0.00009 84 4ZZ -0.00053 -0.00081 -0.00026 -0.00021 -0.00000 85 4XY 0.00056 0.00012 -0.00000 0.00005 -0.00004 86 4XZ 0.00014 0.00002 0.00005 0.00029 -0.00005 87 4YZ 0.00004 0.00006 -0.00000 0.00009 0.00000 88 12 H 1S -0.00216 -0.00192 -0.00008 0.00000 0.00010 89 2S -0.00700 -0.00829 -0.00006 -0.00016 0.00071 90 13 H 1S -0.00125 -0.00083 -0.00192 0.00007 -0.00001 91 2S -0.00438 -0.00172 -0.00868 0.00001 -0.00028 92 14 H 1S -0.00087 -0.00232 -0.00076 -0.00167 0.00000 93 2S -0.00297 -0.00658 -0.00100 -0.00755 -0.00017 94 15 C 1S 0.00004 0.00004 0.00006 0.00001 -0.00000 95 2S -0.00081 -0.00055 -0.00055 -0.00019 0.00000 96 2PX -0.00172 -0.00042 -0.00055 -0.00093 0.00000 97 2PY -0.00066 -0.00079 -0.00009 -0.00034 0.00000 98 2PZ -0.00071 -0.00064 0.00029 -0.00006 0.00000 99 3S -0.00404 -0.00235 -0.00228 -0.00029 0.00001 100 3PX -0.00426 -0.00040 0.00060 -0.00209 -0.00000 101 3PY -0.00139 -0.00182 -0.00080 -0.00061 -0.00005 102 3PZ -0.00140 -0.00129 0.00094 -0.00071 0.00000 103 4XX 0.00013 0.00009 0.00003 0.00005 -0.00000 104 4YY -0.00008 -0.00004 -0.00003 -0.00004 0.00000 105 4ZZ -0.00000 -0.00002 0.00001 0.00001 -0.00000 106 4XY 0.00004 0.00005 0.00005 0.00005 0.00000 107 4XZ 0.00005 0.00003 0.00003 -0.00000 0.00000 108 4YZ 0.00003 0.00007 0.00001 -0.00000 0.00000 109 16 H 1S -0.00021 -0.00001 -0.00034 -0.00026 0.00000 110 2S -0.00087 -0.00006 -0.00184 -0.00081 0.00000 111 17 H 1S 0.00008 0.00009 0.00001 0.00005 -0.00000 112 2S 0.00140 0.00119 0.00055 0.00059 -0.00000 113 18 H 1S -0.00035 -0.00047 0.00006 -0.00001 -0.00000 114 2S -0.00206 -0.00172 -0.00009 0.00004 -0.00004 115 19 Br 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 116 2S -0.00000 0.00005 -0.00000 -0.00000 0.00000 117 3S 0.00001 -0.00008 0.00000 0.00000 -0.00000 118 4S 0.00005 -0.00024 0.00001 0.00001 -0.00000 119 5S -0.00034 -0.00086 -0.00008 -0.00001 0.00000 120 6S 0.00061 -0.00017 0.00001 0.00016 -0.00009 121 7PX -0.00000 -0.00001 -0.00000 -0.00000 0.00000 122 7PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 123 7PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 124 8PX 0.00016 0.00020 0.00001 0.00004 -0.00000 125 8PY -0.00001 0.00004 0.00000 -0.00001 -0.00000 126 8PZ 0.00002 0.00001 -0.00002 -0.00000 0.00000 127 9PX -0.00398 -0.00290 -0.00016 -0.00082 0.00003 128 9PY 0.00023 -0.00047 -0.00016 0.00015 0.00000 129 9PZ -0.00068 -0.00013 0.00035 0.00016 -0.00000 130 10PX -0.01848 -0.00843 -0.00049 -0.00238 0.00052 131 10PY 0.00146 -0.00123 -0.00120 0.00054 0.00006 132 10PZ -0.00354 -0.00069 0.00111 0.00116 0.00000 133 11XX 0.00001 0.00009 -0.00001 0.00001 0.00000 134 11YY -0.00002 0.00015 -0.00000 -0.00001 0.00000 135 11ZZ -0.00003 0.00011 0.00000 -0.00000 0.00000 136 11XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 137 11XZ -0.00000 -0.00001 -0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 139 12XX -0.00056 0.00088 0.00002 0.00002 0.00005 140 12YY -0.00013 -0.00010 -0.00000 0.00000 0.00000 141 12ZZ -0.00006 -0.00001 -0.00004 -0.00000 0.00000 142 12XY -0.00016 -0.00008 -0.00002 -0.00001 0.00001 143 12XZ 0.00007 0.00021 0.00002 -0.00007 -0.00000 144 12YZ 0.00000 0.00004 0.00000 -0.00001 -0.00000 145 20 H 1S -0.00235 -0.00188 -0.00004 -0.00271 -0.00001 146 2S -0.00895 -0.00333 -0.00004 -0.01141 -0.00035 26 27 28 29 30 26 4YY 0.00142 27 4ZZ -0.00019 0.00157 28 4XY -0.00000 0.00000 0.00103 29 4XZ -0.00000 0.00000 -0.00000 0.00105 30 4YZ -0.00000 0.00000 0.00000 0.00000 0.00077 31 3 H 1S -0.00105 0.00559 0.00010 0.00116 0.00124 32 2S -0.00218 0.00587 0.00002 0.00026 0.00028 33 4 C 1S -0.00010 0.00000 -0.00001 -0.00000 -0.00000 34 2S 0.00239 -0.00024 0.00026 0.00000 0.00001 35 2PX 0.00052 -0.00005 0.00066 0.00000 0.00000 36 2PY 0.00175 -0.00059 0.00061 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00008 0.00105 38 3S 0.00390 -0.00143 0.00015 0.00000 0.00001 39 3PX 0.00034 -0.00010 0.00051 0.00000 0.00000 40 3PY 0.00147 -0.00134 0.00012 -0.00000 -0.00000 41 3PZ 0.00000 -0.00001 0.00000 0.00003 0.00061 42 4XX -0.00001 0.00000 0.00000 -0.00000 0.00000 43 4YY -0.00001 -0.00002 -0.00003 -0.00000 -0.00000 44 4ZZ -0.00002 0.00001 0.00000 0.00000 0.00000 45 4XY -0.00004 0.00000 -0.00007 -0.00000 -0.00000 46 4XZ -0.00000 0.00000 -0.00000 0.00001 -0.00001 47 4YZ 0.00000 0.00000 -0.00000 -0.00002 -0.00011 48 5 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00001 50 2PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 51 2PY 0.00001 0.00000 0.00000 0.00000 0.00002 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 53 3S -0.00003 0.00010 0.00001 0.00002 0.00011 54 3PX -0.00000 0.00001 -0.00000 -0.00001 0.00001 55 3PY -0.00001 0.00015 0.00001 0.00002 0.00013 56 3PZ -0.00005 0.00007 0.00001 0.00001 0.00006 57 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 58 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 59 4ZZ 0.00000 0.00000 0.00000 -0.00000 0.00000 60 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 61 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 62 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 64 2S -0.00001 0.00001 -0.00002 0.00000 -0.00002 65 7 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 66 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 67 8 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 68 2S -0.00002 0.00001 -0.00000 0.00000 -0.00002 69 9 H 1S 0.00000 0.00000 0.00006 0.00002 0.00003 70 2S -0.00032 0.00007 0.00022 0.00008 0.00009 71 10 H 1S 0.00006 -0.00000 0.00003 0.00000 0.00002 72 2S 0.00021 -0.00006 0.00015 0.00001 0.00008 73 11 C 1S -0.00000 0.00000 -0.00006 -0.00001 -0.00001 74 2S 0.00005 -0.00024 0.00119 0.00023 0.00012 75 2PX 0.00050 -0.00040 0.00129 0.00034 0.00029 76 2PY -0.00034 -0.00009 0.00015 0.00029 0.00001 77 2PZ 0.00006 0.00002 0.00031 0.00039 0.00011 78 3S 0.00036 -0.00131 0.00086 0.00015 0.00010 79 3PX 0.00077 -0.00087 0.00019 0.00005 0.00010 80 3PY -0.00063 -0.00023 -0.00005 0.00008 -0.00000 81 3PZ 0.00005 -0.00015 0.00010 0.00031 0.00011 82 4XX -0.00011 -0.00000 -0.00000 -0.00003 -0.00000 83 4YY 0.00003 -0.00002 -0.00000 -0.00002 0.00000 84 4ZZ -0.00002 0.00002 -0.00002 -0.00001 0.00000 85 4XY -0.00000 -0.00002 0.00002 0.00002 0.00001 86 4XZ -0.00000 -0.00001 0.00000 -0.00005 0.00000 87 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 88 12 H 1S -0.00001 -0.00000 0.00000 0.00001 0.00000 89 2S -0.00023 -0.00005 -0.00004 0.00005 0.00000 90 13 H 1S 0.00007 -0.00000 0.00002 -0.00000 0.00000 91 2S 0.00076 -0.00014 -0.00001 -0.00001 0.00000 92 14 H 1S -0.00001 0.00003 -0.00000 0.00006 0.00001 93 2S -0.00021 0.00061 -0.00005 0.00027 -0.00001 94 15 C 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 95 2S 0.00000 -0.00000 0.00001 -0.00000 0.00000 96 2PX 0.00001 -0.00000 0.00001 0.00000 0.00000 97 2PY 0.00001 -0.00000 0.00002 -0.00000 0.00001 98 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 99 3S 0.00016 -0.00011 0.00005 -0.00001 0.00002 100 3PX 0.00012 -0.00001 0.00004 -0.00000 0.00000 101 3PY 0.00023 -0.00012 0.00009 -0.00002 0.00003 102 3PZ 0.00006 -0.00002 -0.00000 -0.00000 -0.00000 103 4XX -0.00000 0.00000 -0.00000 0.00000 0.00000 104 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 105 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 106 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 107 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 108 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 110 2S 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 111 17 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 112 2S -0.00001 0.00000 -0.00000 0.00000 -0.00000 113 18 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 114 2S -0.00000 0.00003 -0.00001 0.00000 0.00000 115 19 Br 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 117 3S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 118 4S -0.00000 -0.00000 -0.00000 0.00000 0.00000 119 5S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 120 6S 0.00002 0.00001 -0.00000 -0.00001 -0.00000 121 7PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 -0.00000 0.00000 123 7PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 124 8PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 125 8PY 0.00000 0.00000 -0.00000 0.00000 -0.00000 126 8PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 127 9PX -0.00000 -0.00000 0.00001 -0.00000 0.00000 128 9PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 129 9PZ -0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX -0.00002 -0.00020 0.00012 -0.00004 0.00000 131 10PY -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 132 10PZ -0.00000 0.00001 0.00001 0.00002 -0.00000 133 11XX 0.00000 0.00000 0.00000 -0.00000 -0.00000 134 11YY -0.00000 0.00000 0.00000 0.00000 -0.00000 135 11ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 136 11XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 137 11XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 138 11YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 139 12XX -0.00000 -0.00000 0.00001 0.00000 -0.00000 140 12YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 141 12ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 142 12XY -0.00000 -0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 144 12YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 145 20 H 1S -0.00000 0.00009 -0.00000 0.00002 -0.00000 146 2S -0.00011 0.00101 -0.00000 -0.00006 -0.00000 31 32 33 34 35 31 3 H 1S 0.21732 32 2S 0.11635 0.16891 33 4 C 1S 0.00000 0.00017 2.05113 34 2S -0.00015 -0.00249 -0.01178 0.30515 35 2PX -0.00005 -0.00067 0.00000 0.00000 0.41012 36 2PY -0.00036 -0.00560 0.00000 0.00000 -0.00000 37 2PZ -0.00012 -0.00160 0.00000 0.00000 0.00000 38 3S -0.00353 -0.01307 -0.03404 0.22895 0.00000 39 3PX -0.00031 -0.00125 0.00000 0.00000 0.10331 40 3PY -0.00246 -0.00938 0.00000 0.00000 -0.00000 41 3PZ 0.00009 -0.00089 0.00000 0.00000 0.00000 42 4XX -0.00000 -0.00004 -0.00142 -0.00002 0.00000 43 4YY 0.00003 -0.00009 -0.00122 -0.00392 0.00000 44 4ZZ 0.00001 0.00028 -0.00129 -0.00260 0.00000 45 4XY 0.00002 0.00004 0.00000 -0.00000 0.00000 46 4XZ 0.00001 0.00003 0.00000 -0.00000 0.00000 47 4YZ 0.00007 0.00029 0.00000 -0.00000 0.00000 48 5 C 1S -0.00000 -0.00000 0.00000 -0.00015 -0.00004 49 2S 0.00000 0.00007 -0.00015 0.00404 0.00088 50 2PX 0.00000 0.00002 -0.00004 0.00089 -0.00018 51 2PY 0.00000 0.00015 -0.00025 0.00506 0.00070 52 2PZ 0.00000 0.00016 -0.00092 0.01914 0.00291 53 3S 0.00007 0.00130 0.00016 0.00308 0.00091 54 3PX 0.00001 0.00016 -0.00006 0.00075 0.00005 55 3PY 0.00007 0.00129 -0.00033 0.00425 0.00047 56 3PZ 0.00015 0.00169 -0.00117 0.01578 0.00190 57 4XX -0.00000 -0.00000 0.00000 -0.00023 0.00002 58 4YY -0.00000 -0.00001 0.00000 -0.00014 -0.00003 59 4ZZ 0.00000 0.00000 -0.00007 0.00142 0.00023 60 4XY -0.00000 -0.00000 -0.00000 0.00004 0.00010 61 4XZ -0.00000 0.00000 -0.00001 0.00016 0.00078 62 4YZ -0.00000 -0.00000 -0.00005 0.00084 0.00015 63 6 H 1S 0.00000 0.00000 0.00000 -0.00011 -0.00015 64 2S -0.00000 -0.00000 0.00011 -0.00198 -0.00256 65 7 H 1S -0.00000 -0.00000 0.00000 -0.00013 -0.00003 66 2S -0.00000 -0.00013 0.00013 -0.00213 -0.00051 67 8 H 1S 0.00000 -0.00000 0.00000 -0.00012 -0.00006 68 2S -0.00000 -0.00005 0.00012 -0.00217 -0.00123 69 9 H 1S -0.00001 -0.00046 -0.00166 0.02696 0.06275 70 2S -0.00043 -0.00177 -0.00053 0.00940 0.04266 71 10 H 1S -0.00002 -0.00070 -0.00171 0.02772 0.05747 72 2S -0.00078 -0.00255 -0.00049 0.00915 0.03440 73 11 C 1S 0.00000 0.00015 -0.00000 0.00000 0.00000 74 2S -0.00014 -0.00241 0.00000 -0.00003 -0.00003 75 2PX -0.00025 -0.00348 0.00000 -0.00001 0.00000 76 2PY -0.00002 -0.00035 0.00000 -0.00014 -0.00005 77 2PZ -0.00023 -0.00344 0.00000 -0.00001 -0.00001 78 3S -0.00373 -0.01207 0.00005 -0.00088 -0.00093 79 3PX -0.00310 -0.00800 0.00001 -0.00014 0.00002 80 3PY -0.00042 -0.00083 0.00013 -0.00172 -0.00032 81 3PZ -0.00115 -0.00478 0.00001 -0.00012 -0.00018 82 4XX 0.00001 -0.00007 0.00000 -0.00000 -0.00000 83 4YY -0.00001 -0.00030 -0.00000 0.00002 0.00000 84 4ZZ 0.00004 0.00067 0.00000 -0.00000 0.00000 85 4XY -0.00000 -0.00004 -0.00000 0.00000 -0.00000 86 4XZ 0.00008 0.00030 0.00000 -0.00000 0.00000 87 4YZ 0.00001 0.00002 -0.00000 0.00000 0.00000 88 12 H 1S -0.00001 -0.00037 0.00000 -0.00000 -0.00001 89 2S -0.00039 -0.00179 0.00001 -0.00023 0.00017 90 13 H 1S -0.00001 -0.00070 -0.00000 0.00000 0.00000 91 2S -0.00067 -0.00304 -0.00000 0.00009 0.00001 92 14 H 1S 0.00000 0.00036 0.00000 -0.00000 0.00000 93 2S 0.00045 0.00464 0.00000 -0.00009 0.00007 94 15 C 1S 0.00000 0.00001 0.00000 -0.00000 -0.00000 95 2S -0.00000 -0.00022 -0.00000 0.00000 0.00000 96 2PX -0.00000 -0.00014 -0.00000 0.00000 0.00000 97 2PY -0.00001 -0.00043 -0.00000 0.00000 0.00000 98 2PZ -0.00001 0.00021 -0.00000 0.00000 0.00000 99 3S -0.00050 -0.00328 -0.00000 0.00001 0.00001 100 3PX 0.00012 0.00005 -0.00000 0.00001 0.00000 101 3PY -0.00029 -0.00142 -0.00000 0.00003 0.00003 102 3PZ -0.00047 -0.00054 -0.00000 0.00000 0.00000 103 4XX 0.00000 -0.00001 0.00000 -0.00000 -0.00000 104 4YY -0.00000 -0.00002 -0.00000 0.00000 0.00000 105 4ZZ 0.00000 0.00006 0.00000 -0.00000 -0.00000 106 4XY -0.00000 -0.00001 0.00000 -0.00000 -0.00000 107 4XZ 0.00000 -0.00001 0.00000 -0.00000 -0.00000 108 4YZ -0.00000 -0.00003 0.00000 -0.00000 -0.00000 109 16 H 1S 0.00000 -0.00001 -0.00000 -0.00000 0.00000 110 2S 0.00001 0.00003 -0.00000 0.00000 0.00000 111 17 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 112 2S 0.00001 -0.00005 0.00000 -0.00000 -0.00000 113 18 H 1S -0.00000 0.00045 -0.00000 0.00000 0.00000 114 2S 0.00050 0.00507 0.00000 -0.00000 -0.00000 115 19 Br 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 116 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 117 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 118 4S 0.00000 -0.00001 -0.00000 0.00000 0.00000 119 5S -0.00000 -0.00011 0.00000 -0.00000 -0.00001 120 6S 0.00003 0.00057 -0.00000 0.00005 0.00024 121 7PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 122 7PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 123 7PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 124 8PX 0.00000 0.00002 -0.00000 0.00000 0.00000 125 8PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 126 8PZ 0.00000 -0.00002 -0.00000 0.00000 0.00000 127 9PX -0.00001 -0.00053 0.00000 -0.00001 -0.00003 128 9PY -0.00000 0.00003 0.00000 -0.00000 -0.00001 129 9PZ -0.00000 0.00049 0.00000 -0.00000 -0.00000 130 10PX -0.00044 -0.00243 0.00003 -0.00064 -0.00091 131 10PY -0.00012 0.00028 0.00000 -0.00010 -0.00032 132 10PZ -0.00002 0.00305 0.00000 -0.00003 -0.00014 133 11XX -0.00000 0.00001 0.00000 -0.00000 -0.00000 134 11YY -0.00000 0.00000 0.00000 -0.00000 -0.00000 135 11ZZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 136 11XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 137 11XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 138 11YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 139 12XX -0.00002 -0.00030 0.00000 -0.00001 -0.00004 140 12YY -0.00000 -0.00011 0.00000 -0.00000 -0.00001 141 12ZZ 0.00000 0.00008 0.00000 -0.00000 -0.00001 142 12XY -0.00000 -0.00006 -0.00000 0.00000 0.00002 143 12XZ 0.00000 -0.00004 -0.00000 0.00000 0.00001 144 12YZ 0.00000 0.00001 -0.00000 0.00000 0.00000 145 20 H 1S 0.00000 0.00046 0.00000 -0.00000 -0.00000 146 2S 0.00046 0.00556 0.00001 -0.00015 -0.00012 36 37 38 39 40 36 2PY 0.37998 37 2PZ -0.00000 0.38793 38 3S 0.00000 0.00000 0.29020 39 3PX -0.00000 0.00000 0.00000 0.08149 40 3PY 0.09872 -0.00000 0.00000 -0.00000 0.08497 41 3PZ -0.00000 0.09680 0.00000 0.00000 -0.00000 42 4XX 0.00000 0.00000 0.00059 0.00000 0.00000 43 4YY 0.00000 0.00000 -0.00274 0.00000 0.00000 44 4ZZ 0.00000 0.00000 -0.00185 0.00000 0.00000 45 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 48 5 C 1S -0.00020 -0.00100 0.00003 -0.00006 -0.00020 49 2S 0.00404 0.02000 0.00241 0.00077 0.00291 50 2PX 0.00061 0.00286 0.00114 -0.00139 0.00025 51 2PY -0.00020 0.01584 0.00682 0.00028 -0.00120 52 2PZ 0.01429 0.04485 0.01868 0.00181 0.00812 53 3S 0.00428 0.02798 -0.00703 0.00086 0.00291 54 3PX 0.00046 0.00167 0.00085 -0.00171 0.00030 55 3PY -0.00332 0.00942 0.00552 0.00026 -0.00385 56 3PZ 0.00922 0.01667 0.01259 0.00149 0.00643 57 4XX -0.00006 -0.00058 -0.00067 -0.00008 -0.00014 58 4YY -0.00011 -0.00004 -0.00046 -0.00003 -0.00038 59 4ZZ 0.00118 -0.00025 0.00199 0.00015 0.00077 60 4XY -0.00000 0.00014 0.00002 0.00005 0.00001 61 4XZ 0.00015 0.00024 0.00009 0.00057 0.00004 62 4YZ -0.00002 0.00127 0.00046 0.00004 0.00009 63 6 H 1S 0.00000 -0.00032 -0.00125 -0.00140 -0.00005 64 2S 0.00012 -0.00516 -0.00438 -0.00531 0.00020 65 7 H 1S -0.00028 -0.00012 -0.00238 -0.00018 -0.00117 66 2S -0.00420 -0.00180 -0.00703 -0.00077 -0.00559 67 8 H 1S -0.00005 -0.00037 -0.00133 -0.00041 -0.00055 68 2S -0.00045 -0.00575 -0.00450 -0.00219 -0.00127 69 9 H 1S 0.00089 0.03379 0.03370 0.03901 0.00060 70 2S 0.00067 0.02187 0.00905 0.04114 0.00067 71 10 H 1S 0.02295 0.01835 0.03683 0.03590 0.01600 72 2S 0.01414 0.01091 0.01095 0.03329 0.01467 73 11 C 1S 0.00000 0.00000 0.00005 0.00003 0.00010 74 2S -0.00012 -0.00000 -0.00077 -0.00031 -0.00142 75 2PX -0.00009 -0.00001 0.00009 -0.00004 -0.00092 76 2PY -0.00038 -0.00001 -0.00319 0.00011 -0.00346 77 2PZ -0.00002 -0.00001 0.00007 -0.00015 0.00001 78 3S -0.00225 -0.00014 -0.00335 -0.00206 -0.00521 79 3PX -0.00109 -0.00021 0.00021 -0.00010 -0.00213 80 3PY -0.00292 0.00001 -0.00800 0.00010 -0.00538 81 3PZ -0.00043 -0.00021 -0.00001 -0.00040 -0.00046 82 4XX -0.00001 -0.00000 -0.00010 -0.00001 -0.00027 83 4YY 0.00009 0.00000 0.00038 0.00001 0.00074 84 4ZZ -0.00000 0.00000 -0.00008 0.00001 -0.00009 85 4XY 0.00002 0.00000 0.00000 0.00000 0.00005 86 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 87 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00001 88 12 H 1S -0.00002 -0.00000 -0.00039 -0.00038 -0.00034 89 2S -0.00067 0.00002 -0.00150 -0.00014 -0.00158 90 13 H 1S 0.00000 0.00000 0.00008 -0.00001 0.00018 91 2S 0.00034 0.00001 0.00137 0.00001 0.00251 92 14 H 1S -0.00000 -0.00000 -0.00027 0.00011 -0.00026 93 2S -0.00036 0.00001 -0.00202 0.00056 -0.00152 94 15 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 95 2S 0.00000 0.00000 0.00001 0.00001 0.00004 96 2PX 0.00000 0.00000 0.00001 0.00000 0.00003 97 2PY 0.00000 0.00000 0.00004 -0.00000 0.00012 98 2PZ 0.00000 -0.00000 0.00001 0.00000 0.00001 99 3S 0.00005 0.00001 0.00026 0.00012 0.00083 100 3PX 0.00001 0.00000 0.00020 0.00003 0.00023 101 3PY 0.00010 0.00001 0.00058 0.00008 0.00117 102 3PZ 0.00000 0.00000 0.00010 0.00005 0.00003 103 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 104 4YY 0.00000 0.00000 0.00000 -0.00000 0.00000 105 4ZZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 106 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 107 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 108 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 110 2S 0.00000 -0.00000 0.00001 0.00001 -0.00006 111 17 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 112 2S -0.00000 -0.00000 -0.00002 -0.00001 -0.00007 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S -0.00000 -0.00000 -0.00003 0.00001 -0.00002 115 19 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 116 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 117 3S 0.00000 -0.00000 0.00001 0.00001 -0.00001 118 4S 0.00000 -0.00000 0.00002 0.00003 -0.00003 119 5S 0.00000 0.00000 -0.00009 -0.00039 0.00004 120 6S -0.00001 -0.00000 0.00016 0.00089 -0.00001 121 7PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 122 7PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 123 7PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 124 8PX 0.00000 -0.00000 0.00002 0.00003 -0.00001 125 8PY -0.00000 -0.00000 0.00000 0.00000 0.00000 126 8PZ -0.00000 0.00000 0.00000 0.00001 -0.00000 127 9PX -0.00000 0.00000 -0.00061 -0.00081 0.00022 128 9PY -0.00000 0.00000 -0.00007 -0.00008 -0.00016 129 9PZ 0.00000 -0.00000 -0.00016 -0.00028 0.00002 130 10PX -0.00010 0.00003 -0.00353 -0.00245 0.00096 131 10PY -0.00008 0.00002 -0.00045 -0.00049 -0.00153 132 10PZ 0.00002 -0.00005 -0.00110 -0.00118 0.00008 133 11XX 0.00000 0.00000 -0.00002 -0.00003 0.00002 134 11YY -0.00000 -0.00000 -0.00001 -0.00000 0.00001 135 11ZZ -0.00000 -0.00000 -0.00001 0.00000 0.00001 136 11XY 0.00000 0.00000 -0.00000 -0.00000 0.00000 137 11XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 139 12XX -0.00000 -0.00000 -0.00027 -0.00023 0.00006 140 12YY -0.00000 0.00000 -0.00001 -0.00013 0.00001 141 12ZZ -0.00000 0.00000 -0.00005 -0.00012 0.00002 142 12XY 0.00000 -0.00000 0.00002 0.00012 0.00001 143 12XZ 0.00000 0.00000 0.00001 0.00004 0.00000 144 12YZ -0.00000 0.00000 0.00000 0.00001 0.00000 145 20 H 1S -0.00000 -0.00000 -0.00040 -0.00001 -0.00033 146 2S -0.00034 -0.00006 -0.00294 -0.00034 -0.00151 41 42 43 44 45 41 3PZ 0.07907 42 4XX 0.00000 0.00093 43 4YY 0.00000 -0.00013 0.00129 44 4ZZ 0.00000 0.00005 -0.00012 0.00081 45 4XY 0.00000 -0.00000 0.00000 0.00000 0.00089 46 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 47 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00143 0.00000 0.00000 -0.00007 -0.00000 49 2S 0.01749 -0.00024 -0.00010 0.00144 0.00005 50 2PX 0.00149 0.00002 -0.00004 0.00026 0.00010 51 2PY 0.00717 -0.00006 -0.00013 0.00118 -0.00000 52 2PZ 0.01534 -0.00051 -0.00007 -0.00002 0.00015 53 3S 0.02406 -0.00109 -0.00017 0.00224 0.00003 54 3PX 0.00103 -0.00008 -0.00005 0.00019 0.00009 55 3PY 0.00506 -0.00008 -0.00056 0.00092 0.00001 56 3PZ 0.00283 -0.00105 -0.00001 0.00009 0.00004 57 4XX -0.00120 0.00001 -0.00000 0.00002 0.00000 58 4YY 0.00023 -0.00001 0.00002 -0.00009 0.00000 59 4ZZ -0.00026 0.00002 -0.00010 0.00005 -0.00002 60 4XY 0.00005 0.00000 0.00000 -0.00002 -0.00000 61 4XZ 0.00003 -0.00000 0.00000 -0.00002 0.00002 62 4YZ 0.00019 -0.00002 -0.00000 -0.00001 0.00000 63 6 H 1S -0.00357 0.00001 -0.00000 0.00003 -0.00000 64 2S -0.01131 0.00027 -0.00016 0.00012 -0.00001 65 7 H 1S -0.00026 -0.00000 0.00006 -0.00002 0.00001 66 2S -0.00165 -0.00006 0.00071 -0.00040 0.00006 67 8 H 1S -0.00343 -0.00000 -0.00000 0.00006 0.00000 68 2S -0.01029 0.00007 -0.00016 0.00035 0.00001 69 9 H 1S 0.02014 0.00251 -0.00103 0.00032 0.00010 70 2S 0.01941 0.00276 -0.00259 0.00086 0.00003 71 10 H 1S 0.01315 0.00185 -0.00056 -0.00053 0.00235 72 2S 0.01131 0.00197 -0.00057 -0.00068 0.00049 73 11 C 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 74 2S 0.00000 0.00000 0.00001 -0.00000 0.00001 75 2PX -0.00008 -0.00000 0.00001 -0.00000 0.00000 76 2PY 0.00007 -0.00000 0.00004 -0.00000 0.00003 77 2PZ -0.00035 -0.00000 0.00000 0.00000 0.00000 78 3S -0.00010 0.00002 0.00008 -0.00003 0.00011 79 3PX -0.00033 0.00000 0.00005 0.00000 -0.00002 80 3PY 0.00024 0.00001 0.00016 -0.00001 0.00016 81 3PZ -0.00109 -0.00000 0.00001 -0.00000 0.00002 82 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 83 4YY 0.00002 -0.00000 0.00000 -0.00000 -0.00000 84 4ZZ -0.00001 0.00000 -0.00000 0.00000 -0.00000 85 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 86 4XZ 0.00001 -0.00000 0.00000 -0.00000 -0.00000 87 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 88 12 H 1S -0.00003 0.00000 -0.00000 -0.00000 0.00000 89 2S -0.00002 0.00005 -0.00006 0.00000 -0.00001 90 13 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 91 2S 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 92 14 H 1S -0.00020 0.00000 -0.00000 0.00000 -0.00000 93 2S -0.00081 0.00001 -0.00002 0.00002 -0.00001 94 15 C 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 95 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 96 2PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 97 2PY 0.00001 -0.00000 0.00000 -0.00000 -0.00000 98 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 99 3S 0.00012 -0.00000 0.00000 -0.00000 -0.00000 100 3PX 0.00005 -0.00000 -0.00000 0.00000 -0.00000 101 3PY 0.00010 -0.00000 0.00000 -0.00000 -0.00000 102 3PZ 0.00002 -0.00000 0.00000 -0.00000 -0.00000 103 4XX -0.00000 0.00000 -0.00000 0.00000 0.00000 104 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 105 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 106 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 107 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 108 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 109 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 110 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 111 17 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 112 2S -0.00001 0.00000 -0.00000 0.00000 0.00000 113 18 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 114 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 115 19 Br 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 116 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 117 3S -0.00001 -0.00000 -0.00000 0.00000 -0.00000 118 4S -0.00002 -0.00000 -0.00000 0.00000 -0.00000 119 5S 0.00003 0.00000 -0.00000 0.00000 0.00000 120 6S -0.00006 -0.00000 0.00000 -0.00000 -0.00000 121 7PX -0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 123 7PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 124 8PX -0.00001 -0.00000 0.00000 0.00000 0.00000 125 8PY -0.00000 -0.00000 0.00000 0.00000 -0.00000 126 8PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 127 9PX 0.00028 0.00000 -0.00000 -0.00000 -0.00000 128 9PY 0.00007 0.00000 -0.00000 -0.00000 0.00000 129 9PZ -0.00006 0.00000 -0.00000 0.00000 0.00000 130 10PX 0.00114 0.00009 -0.00003 -0.00001 -0.00001 131 10PY 0.00033 0.00001 -0.00000 -0.00000 -0.00001 132 10PZ -0.00049 0.00000 -0.00000 0.00000 0.00000 133 11XX 0.00001 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00001 0.00000 0.00000 -0.00000 0.00000 135 11ZZ 0.00001 0.00000 0.00000 -0.00000 0.00000 136 11XY -0.00000 0.00000 -0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 139 12XX 0.00010 0.00000 -0.00000 -0.00000 0.00000 140 12YY 0.00002 0.00000 0.00000 -0.00000 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY -0.00000 -0.00000 0.00000 -0.00000 0.00000 143 12XZ 0.00001 0.00000 0.00000 -0.00000 0.00000 144 12YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 145 20 H 1S -0.00037 0.00000 -0.00000 0.00000 -0.00000 146 2S -0.00150 0.00000 -0.00002 0.00004 -0.00000 46 47 48 49 50 46 4XZ 0.00160 47 4YZ -0.00000 0.00086 48 5 C 1S -0.00001 -0.00005 2.05058 49 2S 0.00017 0.00090 -0.01156 0.29855 50 2PX 0.00072 0.00015 0.00000 0.00000 0.40164 51 2PY 0.00015 -0.00002 0.00000 0.00000 -0.00000 52 2PZ 0.00029 0.00140 0.00000 0.00000 -0.00000 53 3S 0.00011 0.00058 -0.03304 0.22662 0.00000 54 3PX 0.00049 0.00004 0.00000 0.00000 0.10801 55 3PY 0.00004 0.00006 0.00000 0.00000 0.00000 56 3PZ 0.00005 0.00024 0.00000 0.00000 -0.00000 57 4XX 0.00000 -0.00002 -0.00147 0.00001 0.00000 58 4YY 0.00001 0.00000 -0.00144 -0.00038 0.00000 59 4ZZ -0.00002 -0.00004 -0.00132 -0.00284 0.00000 60 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 61 4XZ -0.00013 -0.00002 0.00000 -0.00000 0.00000 62 4YZ -0.00002 0.00001 0.00000 -0.00000 0.00000 63 6 H 1S 0.00006 -0.00000 -0.00169 0.02705 0.05220 64 2S 0.00029 -0.00003 -0.00064 0.01103 0.03364 65 7 H 1S 0.00000 0.00004 -0.00169 0.02780 0.00751 66 2S 0.00001 0.00009 -0.00080 0.01316 0.00474 67 8 H 1S 0.00004 0.00001 -0.00170 0.02730 0.06532 68 2S 0.00022 -0.00001 -0.00063 0.01114 0.03994 69 9 H 1S 0.00405 0.00008 0.00000 -0.00014 -0.00005 70 2S 0.00094 0.00002 0.00014 -0.00225 -0.00084 71 10 H 1S 0.00195 0.00091 0.00000 -0.00015 -0.00016 72 2S 0.00044 0.00018 0.00015 -0.00231 -0.00244 73 11 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 75 2PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 76 2PY 0.00000 0.00001 0.00000 -0.00000 -0.00000 77 2PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 78 3S 0.00001 0.00003 0.00000 -0.00008 0.00001 79 3PX -0.00000 0.00002 0.00000 -0.00002 -0.00002 80 3PY 0.00002 0.00003 0.00000 -0.00003 0.00006 81 3PZ -0.00001 -0.00001 0.00000 -0.00005 -0.00003 82 4XX 0.00000 0.00000 -0.00000 0.00000 -0.00000 83 4YY -0.00000 -0.00000 -0.00000 0.00000 0.00000 84 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 85 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 86 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 87 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 88 12 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 89 2S 0.00000 -0.00000 0.00000 0.00000 -0.00001 90 13 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 91 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 92 14 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 93 2S 0.00001 -0.00002 -0.00000 0.00005 -0.00002 94 15 C 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 95 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 96 2PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 97 2PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 98 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 99 3S -0.00000 -0.00000 -0.00000 0.00000 0.00000 100 3PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 101 3PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 102 3PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 103 4XX 0.00000 0.00000 0.00000 -0.00000 -0.00000 104 4YY -0.00000 -0.00000 0.00000 0.00000 0.00000 105 4ZZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 106 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 107 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 108 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 109 16 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 110 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 111 17 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 113 18 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 114 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 115 19 Br 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 117 3S -0.00000 -0.00000 0.00000 -0.00000 0.00000 118 4S -0.00000 0.00000 0.00000 -0.00000 0.00000 119 5S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 120 6S -0.00000 0.00000 -0.00000 0.00000 0.00002 121 7PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 122 7PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 123 7PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 124 8PX -0.00000 0.00000 -0.00000 0.00000 0.00000 125 8PY -0.00000 0.00000 -0.00000 0.00000 0.00000 126 8PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 127 9PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 128 9PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 129 9PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 130 10PX 0.00001 -0.00000 0.00000 -0.00002 -0.00009 131 10PY 0.00000 0.00000 0.00000 -0.00001 -0.00007 132 10PZ -0.00000 0.00000 0.00000 -0.00000 -0.00002 133 11XX 0.00000 -0.00000 0.00000 0.00000 -0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 -0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.00000 136 11XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 137 11XZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 138 11YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 139 12XX 0.00000 0.00000 0.00000 -0.00000 -0.00000 140 12YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 141 12ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 142 12XY -0.00000 -0.00000 -0.00000 0.00000 0.00000 143 12XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 145 20 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 146 2S -0.00000 -0.00003 -0.00001 0.00011 0.00016 51 52 53 54 55 51 2PY 0.39787 52 2PZ -0.00000 0.38759 53 3S 0.00000 0.00000 0.28075 54 3PX 0.00000 -0.00000 0.00000 0.09043 55 3PY 0.10672 -0.00000 0.00000 0.00000 0.08987 56 3PZ 0.00000 0.10554 0.00000 -0.00000 -0.00000 57 4XX 0.00000 0.00000 0.00082 0.00000 0.00000 58 4YY 0.00000 0.00000 -0.00013 0.00000 0.00000 59 4ZZ 0.00000 0.00000 -0.00178 0.00000 0.00000 60 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 63 6 H 1S 0.02101 0.02328 0.03565 0.03400 0.01419 64 2S 0.01360 0.01454 0.01375 0.03386 0.01429 65 7 H 1S 0.08709 0.00217 0.03212 0.00525 0.05795 66 2S 0.05509 0.00135 0.01049 0.00518 0.05746 67 8 H 1S -0.00000 0.03155 0.03688 0.04366 -0.00002 68 2S -0.00000 0.01906 0.01366 0.04115 -0.00001 69 9 H 1S -0.00003 -0.00043 -0.00269 -0.00020 -0.00021 70 2S -0.00046 -0.00608 -0.00898 -0.00128 -0.00072 71 10 H 1S 0.00000 -0.00036 -0.00254 -0.00078 -0.00001 72 2S 0.00001 -0.00471 -0.00821 -0.00379 0.00000 73 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 74 2S -0.00000 -0.00000 -0.00008 -0.00003 -0.00017 75 2PX -0.00000 -0.00000 -0.00002 0.00000 -0.00000 76 2PY -0.00001 -0.00000 -0.00020 -0.00011 -0.00023 77 2PZ -0.00000 0.00000 -0.00001 -0.00003 0.00001 78 3S -0.00026 -0.00002 -0.00095 -0.00005 -0.00151 79 3PX -0.00001 -0.00004 -0.00015 -0.00003 -0.00002 80 3PY 0.00019 -0.00002 -0.00076 -0.00009 0.00039 81 3PZ -0.00020 -0.00000 -0.00018 -0.00012 -0.00040 82 4XX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 83 4YY 0.00000 -0.00000 0.00000 0.00001 -0.00001 84 4ZZ -0.00000 0.00000 0.00000 -0.00000 0.00001 85 4XY -0.00000 -0.00000 -0.00000 0.00000 -0.00001 86 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 88 12 H 1S -0.00000 0.00000 -0.00001 -0.00000 -0.00002 89 2S 0.00001 -0.00002 -0.00013 0.00002 -0.00007 90 13 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 91 2S 0.00001 -0.00000 0.00004 0.00002 0.00004 92 14 H 1S -0.00000 -0.00000 -0.00002 -0.00010 0.00004 93 2S 0.00028 -0.00001 0.00079 -0.00033 0.00186 94 15 C 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 95 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 96 2PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 97 2PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 98 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 99 3S 0.00000 -0.00000 -0.00001 0.00001 -0.00003 100 3PX 0.00000 0.00000 0.00001 0.00000 -0.00001 101 3PY 0.00000 -0.00000 0.00004 0.00007 -0.00004 102 3PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 103 4XX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 104 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 105 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 106 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 107 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 108 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 109 16 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 110 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 111 17 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 112 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 113 18 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 114 2S -0.00000 0.00000 0.00000 -0.00000 0.00001 115 19 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 117 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 118 4S 0.00000 -0.00000 0.00000 0.00001 0.00000 119 5S 0.00000 0.00000 -0.00001 -0.00004 -0.00000 120 6S -0.00000 -0.00000 0.00006 0.00023 0.00000 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 123 7PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 124 8PX -0.00000 -0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 -0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 -0.00008 -0.00014 -0.00005 128 9PY -0.00000 0.00000 -0.00005 -0.00010 -0.00001 129 9PZ -0.00000 -0.00000 -0.00003 -0.00005 -0.00000 130 10PX 0.00001 0.00001 -0.00088 -0.00076 -0.00036 131 10PY -0.00000 0.00001 -0.00061 -0.00074 -0.00001 132 10PZ -0.00000 0.00000 -0.00033 -0.00032 -0.00003 133 11XX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 134 11YY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 135 11ZZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 136 11XY -0.00000 0.00000 0.00000 0.00000 -0.00000 137 11XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 138 11YZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 139 12XX -0.00000 0.00000 -0.00008 -0.00014 -0.00003 140 12YY 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 141 12ZZ 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 142 12XY 0.00000 -0.00000 -0.00000 0.00003 0.00000 143 12XZ -0.00000 0.00000 0.00000 0.00001 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00001 0.00000 145 20 H 1S -0.00000 -0.00000 0.00008 -0.00007 0.00040 146 2S 0.00044 -0.00002 0.00191 0.00075 0.00303 56 57 58 59 60 56 3PZ 0.09227 57 4XX 0.00000 0.00086 58 4YY 0.00000 -0.00013 0.00150 59 4ZZ 0.00000 0.00006 -0.00017 0.00080 60 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00063 61 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 62 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 63 6 H 1S 0.01493 0.00160 -0.00055 -0.00031 0.00173 64 2S 0.01421 0.00183 -0.00117 -0.00013 0.00037 65 7 H 1S 0.00124 -0.00074 0.00605 -0.00098 0.00114 66 2S 0.00118 -0.00173 0.00546 -0.00237 0.00025 67 8 H 1S 0.02194 0.00259 -0.00086 0.00015 0.00000 68 2S 0.02003 0.00244 -0.00232 0.00062 0.00000 69 9 H 1S -0.00415 -0.00000 -0.00001 0.00007 0.00000 70 2S -0.01249 0.00009 -0.00019 0.00044 0.00002 71 10 H 1S -0.00347 0.00001 -0.00000 0.00004 -0.00000 72 2S -0.00922 0.00025 -0.00016 0.00016 -0.00001 73 11 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 75 2PX -0.00003 0.00000 -0.00000 0.00000 -0.00000 76 2PY 0.00006 0.00000 0.00000 -0.00000 0.00000 77 2PZ -0.00001 -0.00000 0.00000 -0.00000 -0.00000 78 3S -0.00012 0.00000 0.00001 -0.00000 -0.00000 79 3PX -0.00017 0.00000 -0.00000 0.00000 -0.00000 80 3PY 0.00015 0.00000 -0.00001 0.00000 0.00001 81 3PZ -0.00007 -0.00000 0.00001 -0.00000 -0.00000 82 4XX -0.00000 0.00000 -0.00000 0.00000 0.00000 83 4YY -0.00002 -0.00000 0.00000 -0.00000 -0.00000 84 4ZZ 0.00001 -0.00000 -0.00000 0.00000 0.00000 85 4XY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 86 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 87 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 88 12 H 1S 0.00001 0.00000 -0.00000 0.00000 0.00000 89 2S -0.00008 0.00000 -0.00000 0.00000 0.00000 90 13 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 91 2S -0.00003 -0.00000 0.00000 -0.00000 -0.00000 92 14 H 1S -0.00002 -0.00000 0.00000 -0.00000 0.00000 93 2S -0.00010 -0.00000 -0.00001 0.00000 0.00000 94 15 C 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 95 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 96 2PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 97 2PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 98 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 99 3S -0.00000 0.00000 0.00000 -0.00000 0.00000 100 3PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 101 3PY -0.00000 0.00000 0.00000 -0.00000 0.00000 102 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 103 4XX -0.00000 0.00000 -0.00000 0.00000 -0.00000 104 4YY -0.00000 0.00000 0.00000 -0.00000 0.00000 105 4ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 106 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 107 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 108 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 109 16 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 110 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 111 17 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 112 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 113 18 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 114 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 115 19 Br 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 116 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 117 3S -0.00000 0.00000 0.00000 -0.00000 -0.00000 118 4S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 119 5S 0.00001 -0.00000 0.00000 -0.00000 -0.00000 120 6S -0.00002 0.00000 -0.00000 -0.00000 0.00000 121 7PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 -0.00000 0.00000 123 7PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 124 8PX -0.00000 -0.00000 0.00000 0.00000 0.00000 125 8PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 126 8PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 127 9PX 0.00004 0.00000 -0.00000 -0.00000 -0.00000 128 9PY 0.00003 0.00000 0.00000 -0.00000 0.00000 129 9PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 130 10PX 0.00031 0.00001 -0.00000 -0.00000 -0.00000 131 10PY 0.00028 0.00000 0.00000 -0.00000 0.00000 132 10PZ -0.00006 0.00000 -0.00000 0.00000 -0.00000 133 11XX 0.00000 -0.00000 -0.00000 0.00000 0.00000 134 11YY 0.00000 -0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 -0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 137 11XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 138 11YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 139 12XX 0.00002 -0.00000 0.00000 0.00000 -0.00000 140 12YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 141 12ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 142 12XY -0.00000 0.00000 -0.00000 0.00000 0.00000 143 12XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 144 12YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 145 20 H 1S -0.00011 -0.00000 0.00000 -0.00000 0.00000 146 2S -0.00033 0.00000 -0.00003 0.00001 -0.00000 61 62 63 64 65 61 4XZ 0.00159 62 4YZ -0.00000 0.00059 63 6 H 1S 0.00233 0.00093 0.21238 64 2S 0.00055 0.00020 0.11008 0.14866 65 7 H 1S 0.00002 0.00025 -0.00042 -0.00659 0.21173 66 2S 0.00000 0.00004 -0.00625 -0.01802 0.10811 67 8 H 1S 0.00385 -0.00000 -0.00045 -0.00695 -0.00041 68 2S 0.00083 0.00000 -0.00651 -0.01873 -0.00613 69 9 H 1S 0.00004 0.00001 -0.00000 -0.00046 -0.00001 70 2S 0.00021 -0.00001 -0.00043 -0.00243 -0.00061 71 10 H 1S 0.00008 -0.00000 0.00000 0.00042 -0.00001 72 2S 0.00032 -0.00002 0.00035 0.00419 -0.00039 73 11 C 1S 0.00000 0.00000 0.00000 -0.00001 -0.00000 74 2S -0.00000 -0.00000 -0.00000 0.00010 0.00000 75 2PX 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 76 2PY -0.00000 -0.00000 -0.00000 0.00039 0.00000 77 2PZ 0.00000 0.00000 -0.00000 -0.00005 0.00000 78 3S -0.00000 -0.00001 -0.00001 0.00106 0.00000 79 3PX 0.00000 -0.00000 -0.00002 -0.00010 -0.00000 80 3PY -0.00000 -0.00001 0.00031 0.00271 -0.00000 81 3PZ -0.00000 -0.00000 -0.00026 -0.00081 0.00000 82 4XX -0.00000 -0.00000 0.00000 0.00001 -0.00000 83 4YY -0.00000 0.00000 0.00000 -0.00003 0.00000 84 4ZZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 85 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 87 4YZ -0.00000 -0.00000 0.00000 0.00001 -0.00000 88 12 H 1S -0.00000 -0.00000 0.00000 0.00004 -0.00000 89 2S 0.00000 -0.00000 0.00001 0.00024 -0.00000 90 13 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 91 2S -0.00000 0.00000 0.00000 -0.00010 0.00000 92 14 H 1S -0.00000 -0.00000 -0.00001 0.00018 0.00000 93 2S -0.00000 0.00000 0.00021 0.00189 -0.00000 94 15 C 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 96 2PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 97 2PY 0.00000 0.00000 -0.00000 0.00000 -0.00000 98 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 99 3S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 100 3PX 0.00000 0.00000 0.00000 0.00000 -0.00000 101 3PY -0.00000 0.00000 -0.00000 -0.00001 -0.00000 102 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 103 4XX -0.00000 -0.00000 0.00000 0.00000 -0.00000 104 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 105 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 106 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 107 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 108 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 109 16 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 110 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 111 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 113 18 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 114 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 115 19 Br 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 2S -0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 118 4S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 119 5S -0.00000 -0.00000 0.00000 0.00000 0.00000 120 6S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 121 7PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 124 8PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 125 8PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 126 8PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 127 9PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 130 10PX 0.00000 -0.00000 0.00000 0.00008 -0.00000 131 10PY -0.00000 0.00000 -0.00000 0.00001 0.00000 132 10PZ -0.00000 0.00000 0.00000 0.00005 -0.00000 133 11XX -0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY -0.00000 -0.00000 0.00000 0.00000 0.00000 135 11ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 -0.00000 -0.00000 0.00000 137 11XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 138 11YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 -0.00000 0.00000 0.00000 0.00000 140 12YY -0.00000 0.00000 0.00000 0.00000 -0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 143 12XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 144 12YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 145 20 H 1S -0.00000 0.00000 -0.00000 -0.00002 0.00000 146 2S 0.00000 0.00000 0.00003 0.00006 -0.00001 66 67 68 69 70 66 2S 0.14017 67 8 H 1S -0.00613 0.21190 68 2S -0.01677 0.10497 0.13810 69 9 H 1S -0.00059 0.00000 0.00041 0.21576 70 2S -0.00265 0.00037 0.00441 0.11647 0.16496 71 10 H 1S -0.00040 -0.00001 -0.00081 -0.00048 -0.00757 72 2S -0.00155 -0.00071 -0.00364 -0.00668 -0.01948 73 11 C 1S -0.00000 0.00000 0.00000 0.00000 0.00001 74 2S 0.00000 0.00000 0.00000 -0.00001 -0.00024 75 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 76 2PY 0.00000 0.00000 -0.00000 -0.00002 -0.00045 77 2PZ 0.00000 0.00000 0.00001 -0.00001 -0.00003 78 3S 0.00006 -0.00001 -0.00014 -0.00055 -0.00262 79 3PX -0.00000 0.00000 -0.00001 0.00000 -0.00001 80 3PY -0.00008 -0.00001 -0.00018 -0.00061 -0.00152 81 3PZ 0.00004 0.00001 0.00015 -0.00037 -0.00084 82 4XX -0.00000 0.00000 0.00000 -0.00000 0.00002 83 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00002 84 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 85 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 86 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 87 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 88 12 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00045 89 2S -0.00004 0.00000 0.00004 0.00054 0.00461 90 13 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 91 2S 0.00000 -0.00000 -0.00001 0.00001 0.00001 92 14 H 1S 0.00000 0.00000 0.00001 0.00000 -0.00001 93 2S -0.00008 0.00000 0.00003 0.00000 -0.00012 94 15 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 96 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 97 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 98 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 99 3S -0.00000 0.00000 0.00005 -0.00000 -0.00002 100 3PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 101 3PY -0.00000 0.00000 0.00001 -0.00000 -0.00007 102 3PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00001 103 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 104 4YY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 105 4ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 106 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 107 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 108 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 109 16 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 110 2S 0.00000 0.00000 -0.00001 -0.00000 -0.00000 111 17 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00000 0.00000 0.00001 0.00000 0.00000 113 18 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 114 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 115 19 Br 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 116 2S -0.00000 -0.00000 0.00001 0.00000 0.00000 117 3S 0.00000 0.00000 -0.00001 -0.00000 -0.00000 118 4S 0.00000 0.00000 -0.00004 -0.00000 -0.00000 119 5S 0.00000 -0.00000 -0.00000 0.00000 0.00000 120 6S -0.00000 0.00003 0.00009 -0.00000 -0.00006 121 7PX -0.00000 0.00000 -0.00000 0.00000 0.00000 122 7PY 0.00000 -0.00000 0.00000 0.00000 0.00000 123 7PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 -0.00001 -0.00000 -0.00000 125 8PY -0.00000 0.00000 -0.00001 -0.00000 -0.00000 126 8PZ 0.00000 0.00000 -0.00001 -0.00000 -0.00000 127 9PX -0.00000 -0.00000 0.00026 0.00000 0.00002 128 9PY 0.00000 -0.00000 0.00027 0.00000 0.00001 129 9PZ -0.00000 -0.00000 0.00019 0.00000 0.00000 130 10PX -0.00005 -0.00002 0.00144 0.00001 0.00033 131 10PY 0.00002 -0.00006 0.00181 0.00000 0.00012 132 10PZ -0.00000 -0.00002 0.00139 0.00000 0.00001 133 11XX -0.00000 -0.00000 0.00002 0.00000 0.00000 134 11YY -0.00000 -0.00000 0.00002 0.00000 0.00000 135 11ZZ -0.00000 -0.00000 0.00002 0.00000 0.00000 136 11XY -0.00000 -0.00000 -0.00000 0.00000 0.00000 137 11XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 138 11YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 139 12XX 0.00000 -0.00000 0.00010 0.00000 0.00002 140 12YY -0.00000 -0.00000 0.00004 0.00000 0.00000 141 12ZZ -0.00000 -0.00000 0.00006 0.00000 0.00000 142 12XY -0.00000 0.00000 0.00003 -0.00000 -0.00000 143 12XZ -0.00000 0.00000 0.00005 -0.00000 -0.00000 144 12YZ -0.00000 0.00000 0.00002 -0.00000 -0.00000 145 20 H 1S 0.00000 -0.00001 -0.00021 0.00000 -0.00000 146 2S -0.00011 0.00038 0.00080 0.00000 -0.00002 71 72 73 74 75 71 10 H 1S 0.21404 72 2S 0.10557 0.14146 73 11 C 1S -0.00000 -0.00000 2.05116 74 2S 0.00000 0.00009 -0.01164 0.29879 75 2PX 0.00000 0.00010 0.00000 0.00000 0.38716 76 2PY 0.00000 0.00025 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00003 0.00000 0.00000 -0.00000 78 3S 0.00009 0.00163 -0.03402 0.23461 0.00000 79 3PX 0.00008 0.00101 0.00000 0.00000 0.10843 80 3PY 0.00010 0.00174 0.00000 0.00000 0.00000 81 3PZ 0.00003 0.00034 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00001 -0.00135 -0.00219 0.00000 83 4YY -0.00000 -0.00002 -0.00142 -0.00079 0.00000 84 4ZZ -0.00000 -0.00000 -0.00146 -0.00014 0.00000 85 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 86 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 87 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00001 -0.00170 0.02786 0.05790 89 2S 0.00000 0.00003 -0.00070 0.01223 0.03628 90 13 H 1S -0.00000 -0.00000 -0.00172 0.02769 0.00264 91 2S -0.00000 -0.00016 -0.00061 0.01093 0.00155 92 14 H 1S -0.00000 -0.00000 -0.00168 0.02708 0.00590 93 2S -0.00000 -0.00005 -0.00057 0.01036 0.00368 94 15 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 96 2PX 0.00000 -0.00000 0.00000 -0.00001 -0.00002 97 2PY 0.00000 0.00000 -0.00000 0.00000 -0.00000 98 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 99 3S -0.00000 0.00001 0.00000 -0.00008 -0.00019 100 3PX 0.00000 -0.00000 0.00001 -0.00029 -0.00037 101 3PY -0.00000 0.00001 -0.00000 0.00004 0.00009 102 3PZ 0.00000 0.00001 -0.00000 0.00003 0.00012 103 4XX 0.00000 -0.00000 -0.00000 0.00000 0.00000 104 4YY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 105 4ZZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 106 4XY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 107 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 108 4YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 109 16 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 110 2S -0.00000 -0.00001 -0.00000 -0.00002 0.00011 111 17 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 112 2S 0.00000 -0.00000 -0.00000 0.00000 0.00001 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S -0.00000 -0.00000 0.00000 0.00000 -0.00001 115 19 Br 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 116 2S -0.00000 0.00003 0.00000 0.00000 0.00000 117 3S 0.00000 -0.00006 0.00000 -0.00000 -0.00000 118 4S 0.00000 -0.00019 0.00000 -0.00000 -0.00000 119 5S -0.00001 -0.00014 -0.00000 0.00000 0.00000 120 6S 0.00026 0.00146 0.00000 0.00000 0.00000 121 7PX 0.00000 -0.00000 0.00000 0.00000 0.00000 122 7PY -0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 124 8PX 0.00000 -0.00004 0.00000 -0.00000 -0.00000 125 8PY 0.00000 -0.00002 0.00000 -0.00000 -0.00000 126 8PZ 0.00000 -0.00002 0.00000 0.00000 -0.00000 127 9PX -0.00001 0.00110 -0.00000 0.00000 0.00000 128 9PY -0.00001 0.00044 -0.00000 0.00000 0.00000 129 9PZ -0.00000 0.00051 -0.00000 -0.00000 0.00000 130 10PX -0.00003 0.00554 -0.00000 0.00004 0.00015 131 10PY -0.00057 0.00147 -0.00000 0.00001 0.00003 132 10PZ -0.00017 0.00208 -0.00000 -0.00000 0.00000 133 11XX -0.00000 0.00009 0.00000 0.00000 0.00000 134 11YY -0.00000 0.00008 0.00000 -0.00000 0.00000 135 11ZZ -0.00000 0.00008 0.00000 0.00000 0.00000 136 11XY -0.00000 -0.00001 0.00000 0.00000 0.00000 137 11XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 138 11YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 139 12XX -0.00002 0.00037 -0.00000 0.00000 0.00000 140 12YY -0.00001 0.00012 -0.00000 0.00000 0.00000 141 12ZZ -0.00001 0.00007 -0.00000 0.00000 0.00000 142 12XY 0.00003 0.00017 -0.00000 0.00000 0.00000 143 12XZ 0.00002 0.00009 0.00000 -0.00000 -0.00000 144 12YZ 0.00001 0.00004 0.00000 -0.00000 -0.00000 145 20 H 1S 0.00000 0.00001 0.00000 -0.00000 -0.00001 146 2S -0.00000 0.00007 0.00001 -0.00014 -0.00032 76 77 78 79 80 76 2PY 0.39965 77 2PZ 0.00000 0.40150 78 3S 0.00000 0.00000 0.31109 79 3PX 0.00000 -0.00000 0.00000 0.09793 80 3PY 0.10768 -0.00000 0.00000 -0.00000 0.09175 81 3PZ -0.00000 0.10817 0.00000 -0.00000 -0.00000 82 4XX 0.00000 0.00000 -0.00141 0.00000 0.00000 83 4YY 0.00000 0.00000 -0.00028 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00024 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00730 0.03155 0.03317 0.03973 0.00475 89 2S 0.00435 0.01939 0.00777 0.03925 0.00435 90 13 H 1S 0.09300 0.00188 0.03402 0.00168 0.06160 91 2S 0.05793 0.00125 0.00840 0.00149 0.05964 92 14 H 1S 0.00213 0.08850 0.03610 0.00364 0.00136 93 2S 0.00132 0.05560 0.01079 0.00367 0.00136 94 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S -0.00000 0.00000 -0.00008 -0.00015 -0.00009 96 2PX -0.00001 -0.00000 -0.00029 0.00017 -0.00034 97 2PY 0.00000 0.00000 0.00004 -0.00013 -0.00001 98 2PZ 0.00000 -0.00000 -0.00003 -0.00004 -0.00002 99 3S -0.00006 -0.00004 -0.00020 -0.00059 -0.00043 100 3PX -0.00005 -0.00007 -0.00136 0.00029 -0.00059 101 3PY -0.00002 0.00002 0.00027 -0.00005 -0.00026 102 3PZ 0.00002 0.00000 -0.00003 0.00017 0.00001 103 4XX 0.00000 0.00000 0.00001 0.00003 0.00001 104 4YY -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 105 4ZZ -0.00000 0.00000 -0.00000 -0.00001 -0.00000 106 4XY 0.00000 0.00000 -0.00001 -0.00002 -0.00000 107 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 108 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 109 16 H 1S -0.00001 -0.00000 -0.00012 0.00030 -0.00039 110 2S -0.00003 0.00012 0.00021 0.00196 -0.00066 111 17 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 112 2S 0.00001 -0.00000 0.00003 -0.00004 0.00010 113 18 H 1S -0.00000 -0.00000 -0.00002 -0.00003 -0.00002 114 2S 0.00000 -0.00000 -0.00032 -0.00025 -0.00003 115 19 Br 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 116 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 117 3S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 118 4S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 119 5S 0.00000 -0.00000 0.00000 0.00002 0.00000 120 6S 0.00000 0.00000 -0.00003 -0.00001 -0.00002 121 7PX 0.00000 -0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 123 7PZ -0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 125 8PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 126 8PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 127 9PX 0.00000 -0.00000 0.00005 0.00011 0.00004 128 9PY 0.00000 -0.00000 0.00000 0.00002 0.00000 129 9PZ -0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00003 0.00000 0.00117 0.00187 0.00056 131 10PY 0.00000 -0.00000 0.00008 0.00031 0.00002 132 10PZ -0.00000 0.00000 0.00001 0.00002 0.00000 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 -0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 -0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 137 11XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 139 12XX 0.00000 -0.00000 0.00002 0.00003 0.00001 140 12YY 0.00000 -0.00000 0.00001 0.00002 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 142 12XY 0.00000 0.00000 0.00001 0.00001 0.00000 143 12XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 144 12YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 145 20 H 1S -0.00000 -0.00000 -0.00036 -0.00014 -0.00012 146 2S -0.00004 0.00020 -0.00209 -0.00064 -0.00030 81 82 83 84 85 81 3PZ 0.09163 82 4XX 0.00000 0.00110 83 4YY 0.00000 -0.00018 0.00186 84 4ZZ 0.00000 -0.00003 -0.00025 0.00152 85 4XY 0.00000 -0.00000 0.00000 0.00000 0.00060 86 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 87 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.02061 0.00240 -0.00087 -0.00000 0.00072 89 2S 0.01951 0.00295 -0.00199 -0.00016 0.00014 90 13 H 1S 0.00113 -0.00097 0.00699 -0.00088 0.00034 91 2S 0.00112 -0.00238 0.00621 -0.00235 0.00006 92 14 H 1S 0.05877 -0.00084 -0.00092 0.00618 0.00003 93 2S 0.05667 -0.00170 -0.00248 0.00556 0.00001 94 15 C 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 95 2S 0.00002 -0.00000 -0.00000 0.00000 0.00000 96 2PX 0.00008 0.00000 -0.00000 0.00000 0.00000 97 2PY 0.00001 -0.00000 0.00000 -0.00000 0.00000 98 2PZ 0.00001 -0.00000 0.00000 0.00000 0.00000 99 3S -0.00004 -0.00001 0.00001 -0.00000 0.00000 100 3PX 0.00007 0.00002 -0.00001 -0.00000 0.00002 101 3PY 0.00008 -0.00003 0.00001 -0.00000 0.00000 102 3PZ 0.00007 -0.00001 0.00000 -0.00000 -0.00000 103 4XX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 104 4YY 0.00000 0.00000 -0.00000 0.00000 0.00000 105 4ZZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 106 4XY -0.00000 0.00000 0.00000 -0.00000 -0.00000 107 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 108 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 109 16 H 1S 0.00008 0.00000 -0.00000 0.00000 0.00000 110 2S 0.00058 -0.00001 -0.00000 0.00000 0.00001 111 17 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 112 2S -0.00002 0.00000 0.00000 -0.00000 -0.00000 113 18 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 114 2S 0.00004 -0.00000 0.00000 0.00000 0.00000 115 19 Br 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 116 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 117 3S -0.00000 0.00000 0.00000 0.00000 -0.00000 118 4S -0.00000 0.00000 0.00000 0.00000 -0.00000 119 5S 0.00000 -0.00000 0.00000 -0.00000 0.00000 120 6S 0.00000 0.00000 -0.00000 0.00000 0.00000 121 7PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 122 7PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 123 7PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 124 8PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 -0.00000 126 8PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 127 9PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 128 9PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00000 -0.00001 0.00000 -0.00000 0.00000 131 10PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 132 10PZ 0.00009 -0.00000 0.00000 -0.00000 0.00000 133 11XX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 134 11YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 135 11ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 138 11YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 139 12XX -0.00000 -0.00000 0.00000 -0.00000 0.00000 140 12YY -0.00000 -0.00000 0.00000 -0.00000 0.00000 141 12ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 142 12XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 143 12XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 144 12YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 145 20 H 1S -0.00031 -0.00000 -0.00000 0.00000 -0.00000 146 2S -0.00033 -0.00003 -0.00002 0.00006 -0.00001 86 87 88 89 90 86 4XZ 0.00110 87 4YZ 0.00000 0.00024 88 12 H 1S 0.00319 0.00030 0.21159 89 2S 0.00067 0.00006 0.10612 0.13753 90 13 H 1S -0.00000 0.00026 -0.00043 -0.00608 0.21282 91 2S 0.00000 0.00005 -0.00616 -0.01614 0.10708 92 14 H 1S 0.00105 0.00025 -0.00041 -0.00609 -0.00044 93 2S 0.00026 0.00005 -0.00642 -0.01713 -0.00664 94 15 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 96 2PX 0.00000 0.00000 0.00000 0.00002 -0.00001 97 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 98 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 99 3S 0.00000 0.00000 0.00000 0.00005 -0.00009 100 3PX 0.00000 0.00000 0.00001 0.00018 -0.00010 101 3PY -0.00000 0.00000 -0.00000 -0.00009 -0.00003 102 3PZ 0.00000 0.00000 -0.00000 -0.00005 0.00011 103 4XX 0.00000 -0.00000 -0.00000 0.00000 0.00000 104 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 105 4ZZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 106 4XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 107 4XZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 108 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00002 110 2S -0.00000 0.00000 -0.00000 -0.00000 0.00016 111 17 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 112 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00001 113 18 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 114 2S 0.00000 0.00000 -0.00000 -0.00004 0.00000 115 19 Br 1S -0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 117 3S 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S 0.00000 0.00000 0.00000 0.00000 0.00000 119 5S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 120 6S -0.00000 0.00000 -0.00000 0.00000 -0.00000 121 7PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 122 7PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 123 7PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 -0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 127 9PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 128 9PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 129 9PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 130 10PX -0.00000 -0.00000 -0.00000 -0.00011 -0.00000 131 10PY -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 132 10PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 133 11XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 134 11YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 135 11ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 136 11XY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 137 11XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 138 11YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 -0.00000 0.00000 140 12YY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 141 12ZZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 142 12XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 143 12XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 144 12YZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 145 20 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 146 2S -0.00003 -0.00000 -0.00000 -0.00008 -0.00002 91 92 93 94 95 91 2S 0.14016 92 14 H 1S -0.00671 0.21187 93 2S -0.01839 0.10761 0.14420 94 15 C 1S -0.00000 0.00000 0.00000 2.05103 95 2S 0.00002 0.00000 -0.00000 -0.01175 0.30133 96 2PX 0.00011 -0.00000 -0.00000 0.00000 0.00000 97 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 98 2PZ 0.00010 -0.00000 -0.00000 0.00000 0.00000 99 3S 0.00048 -0.00003 -0.00048 -0.03387 0.23451 100 3PX 0.00112 -0.00005 -0.00024 0.00000 0.00000 101 3PY -0.00009 0.00001 -0.00006 0.00000 0.00000 102 3PZ 0.00056 0.00000 0.00005 0.00000 0.00000 103 4XX -0.00000 -0.00000 -0.00000 -0.00147 0.00007 104 4YY -0.00000 0.00000 0.00000 -0.00129 -0.00335 105 4ZZ 0.00000 0.00000 0.00000 -0.00150 0.00049 106 4XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 107 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 108 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 109 16 H 1S 0.00010 -0.00000 0.00001 -0.00167 0.02692 110 2S 0.00170 0.00007 0.00050 -0.00039 0.00822 111 17 H 1S -0.00000 -0.00000 -0.00000 -0.00175 0.02853 112 2S -0.00004 -0.00000 -0.00003 -0.00071 0.01187 113 18 H 1S 0.00007 0.00000 0.00000 -0.00173 0.02801 114 2S 0.00039 0.00000 0.00011 -0.00067 0.01153 115 19 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 117 3S 0.00000 0.00000 0.00000 -0.00000 0.00000 118 4S 0.00000 0.00000 0.00000 -0.00000 0.00000 119 5S -0.00000 -0.00000 -0.00000 0.00000 -0.00002 120 6S -0.00001 0.00000 0.00001 0.00000 0.00006 121 7PX 0.00000 0.00000 -0.00000 0.00000 0.00000 122 7PY -0.00000 -0.00000 0.00000 0.00000 -0.00000 123 7PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 124 8PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 125 8PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 126 8PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 127 9PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 128 9PY -0.00000 0.00000 0.00000 0.00000 -0.00013 129 9PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 130 10PX -0.00001 0.00000 -0.00002 -0.00001 0.00021 131 10PY -0.00002 0.00000 0.00001 0.00021 -0.00362 132 10PZ 0.00000 0.00000 -0.00001 -0.00000 0.00002 133 11XX -0.00000 0.00000 -0.00000 0.00000 -0.00000 134 11YY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 135 11ZZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 136 11XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 138 11YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 139 12XX 0.00000 -0.00000 -0.00000 0.00000 -0.00003 140 12YY -0.00000 -0.00000 -0.00000 -0.00000 0.00002 141 12ZZ -0.00000 -0.00000 -0.00000 0.00000 -0.00001 142 12XY 0.00000 0.00000 0.00000 0.00000 -0.00001 143 12XZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 144 12YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 145 20 H 1S 0.00001 -0.00000 0.00040 0.00000 -0.00015 146 2S -0.00016 0.00039 0.00436 0.00015 -0.00246 96 97 98 99 100 96 2PX 0.40786 97 2PY -0.00000 0.37768 98 2PZ -0.00000 -0.00000 0.40929 99 3S 0.00000 0.00000 0.00000 0.31035 100 3PX 0.10790 -0.00000 -0.00000 0.00000 0.09102 101 3PY -0.00000 0.09777 -0.00000 0.00000 -0.00000 102 3PZ -0.00000 0.00000 0.11247 0.00000 -0.00000 103 4XX 0.00000 0.00000 0.00000 0.00037 0.00000 104 4YY 0.00000 0.00000 0.00000 -0.00239 0.00000 105 4ZZ 0.00000 0.00000 0.00000 0.00119 0.00000 106 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 107 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 108 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 109 16 H 1S 0.05177 0.03392 0.01172 0.03303 0.03390 110 2S 0.03219 0.02146 0.00741 0.00113 0.03189 111 17 H 1S 0.06469 0.00143 0.03189 0.03625 0.04229 112 2S 0.03807 0.00101 0.01883 0.01179 0.03879 113 18 H 1S 0.00468 0.00708 0.08523 0.03812 0.00267 114 2S 0.00279 0.00447 0.05082 0.01293 0.00271 115 19 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 116 2S -0.00000 -0.00000 -0.00000 -0.00001 0.00000 117 3S 0.00000 0.00000 0.00000 0.00002 0.00001 118 4S 0.00000 0.00000 0.00000 0.00008 0.00003 119 5S -0.00003 -0.00006 -0.00000 -0.00040 -0.00045 120 6S -0.00005 -0.00032 -0.00002 0.00058 -0.00015 121 7PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 122 7PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 123 7PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 124 8PX 0.00000 0.00000 0.00000 -0.00002 0.00001 125 8PY 0.00000 0.00000 0.00000 0.00023 -0.00002 126 8PZ 0.00000 0.00000 0.00000 -0.00000 0.00002 127 9PX -0.00000 -0.00007 -0.00001 0.00057 -0.00004 128 9PY -0.00006 -0.00037 -0.00001 -0.00537 0.00064 129 9PZ -0.00001 -0.00001 -0.00001 0.00012 -0.00032 130 10PX -0.00001 -0.00062 -0.00010 0.00361 0.00039 131 10PY -0.00100 -0.00576 -0.00015 -0.02471 0.00167 132 10PZ -0.00010 -0.00008 -0.00018 0.00076 -0.00096 133 11XX -0.00000 -0.00000 -0.00000 -0.00002 0.00001 134 11YY -0.00000 -0.00000 -0.00000 -0.00006 -0.00004 135 11ZZ -0.00000 -0.00000 -0.00000 -0.00001 0.00001 136 11XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 137 11XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 138 11YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 139 12XX -0.00001 -0.00011 -0.00001 -0.00035 -0.00005 140 12YY -0.00004 0.00030 -0.00000 -0.00001 -0.00002 141 12ZZ -0.00001 -0.00002 0.00000 -0.00012 -0.00009 142 12XY -0.00002 0.00014 0.00000 -0.00022 -0.00000 143 12XZ -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 144 12YZ 0.00000 0.00002 0.00002 -0.00002 0.00001 145 20 H 1S -0.00006 -0.00036 -0.00015 -0.00367 -0.00056 146 2S -0.00076 -0.00504 -0.00203 -0.01223 -0.00179 101 102 103 104 105 101 3PY 0.08213 102 3PZ 0.00000 0.09824 103 4XX 0.00000 0.00000 0.00091 104 4YY 0.00000 0.00000 -0.00006 0.00104 105 4ZZ 0.00000 0.00000 -0.00004 -0.00016 0.00126 106 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 107 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 108 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 109 16 H 1S 0.02158 0.00765 0.00156 0.00003 -0.00074 110 2S 0.02080 0.00715 0.00167 0.00048 -0.00169 111 17 H 1S 0.00114 0.02188 0.00270 -0.00093 0.00015 112 2S 0.00117 0.01928 0.00273 -0.00203 0.00006 113 18 H 1S 0.00474 0.05728 -0.00084 -0.00084 0.00545 114 2S 0.00458 0.05270 -0.00196 -0.00151 0.00464 115 19 Br 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 2S 0.00005 0.00000 0.00000 0.00000 0.00000 117 3S -0.00008 -0.00001 -0.00000 -0.00000 -0.00000 118 4S -0.00023 -0.00002 -0.00000 -0.00000 -0.00000 119 5S -0.00078 -0.00004 0.00000 0.00000 -0.00000 120 6S 0.00046 -0.00009 0.00003 -0.00009 0.00001 121 7PX -0.00000 -0.00000 0.00000 0.00000 0.00000 122 7PY -0.00001 -0.00000 0.00000 0.00000 0.00000 123 7PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 124 8PX 0.00008 0.00001 0.00000 -0.00000 0.00000 125 8PY 0.00023 -0.00001 -0.00000 -0.00000 0.00000 126 8PZ 0.00001 0.00002 0.00000 -0.00000 -0.00000 127 9PX -0.00135 -0.00018 -0.00000 0.00001 -0.00000 128 9PY -0.00354 0.00022 -0.00000 0.00002 -0.00000 129 9PZ -0.00013 -0.00068 -0.00000 0.00000 -0.00000 130 10PX -0.00258 -0.00057 -0.00003 0.00012 -0.00002 131 10PY -0.01018 0.00052 0.00005 0.00023 -0.00011 132 10PZ -0.00026 -0.00321 0.00000 0.00002 -0.00001 133 11XX 0.00015 0.00001 0.00000 0.00000 0.00000 134 11YY 0.00003 0.00001 0.00000 0.00000 0.00000 135 11ZZ 0.00013 0.00001 0.00000 0.00000 0.00000 136 11XY -0.00000 -0.00000 0.00000 -0.00000 0.00000 137 11XZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 138 11YZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 139 12XX -0.00056 -0.00001 0.00000 0.00001 -0.00000 140 12YY 0.00140 0.00007 -0.00000 0.00003 -0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00015 -0.00000 -0.00000 0.00002 -0.00000 143 12XZ -0.00006 -0.00003 -0.00000 0.00000 0.00000 144 12YZ 0.00004 0.00006 -0.00000 0.00000 -0.00000 145 20 H 1S -0.00378 -0.00071 -0.00000 0.00001 0.00001 146 2S -0.00998 -0.00296 -0.00006 -0.00017 0.00039 106 107 108 109 110 106 4XY 0.00104 107 4XZ -0.00000 0.00107 108 4YZ 0.00000 0.00000 0.00066 109 16 H 1S 0.00311 0.00103 0.00070 0.21236 110 2S 0.00068 0.00022 0.00015 0.10704 0.14478 111 17 H 1S 0.00019 0.00343 0.00011 -0.00043 -0.00651 112 2S 0.00005 0.00069 0.00003 -0.00567 -0.01541 113 18 H 1S 0.00005 0.00066 0.00119 -0.00042 -0.00660 114 2S 0.00001 0.00015 0.00027 -0.00586 -0.01608 115 19 Br 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 118 4S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 119 5S 0.00000 0.00000 0.00000 0.00000 0.00004 120 6S -0.00001 0.00000 -0.00000 0.00000 -0.00010 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 124 8PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 125 8PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 126 8PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 127 9PX 0.00001 -0.00000 0.00000 0.00000 0.00004 128 9PY 0.00003 0.00000 0.00000 0.00000 0.00033 129 9PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 130 10PX 0.00001 0.00000 0.00001 0.00006 0.00034 131 10PY 0.00031 0.00002 0.00004 0.00021 0.00424 132 10PZ 0.00001 0.00001 -0.00001 0.00001 0.00002 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 137 11XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 138 11YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 139 12XX 0.00000 0.00000 0.00000 0.00000 0.00006 140 12YY 0.00001 0.00000 0.00000 -0.00000 0.00003 141 12ZZ 0.00000 -0.00000 -0.00000 0.00000 0.00002 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00003 143 12XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 145 20 H 1S 0.00001 0.00001 0.00007 -0.00001 -0.00039 146 2S 0.00002 0.00005 0.00027 -0.00039 -0.00121 111 112 113 114 115 111 17 H 1S 0.21112 112 2S 0.10111 0.12743 113 18 H 1S -0.00040 -0.00584 0.21082 114 2S -0.00598 -0.01599 0.10247 0.13205 115 19 Br 1S 0.00000 -0.00000 0.00000 -0.00000 2.39672 116 2S -0.00000 0.00001 -0.00000 0.00000 -0.50313 117 3S 0.00000 -0.00002 0.00000 -0.00000 0.07147 118 4S 0.00000 -0.00005 0.00000 -0.00001 0.06058 119 5S -0.00000 -0.00016 -0.00000 -0.00011 0.00408 120 6S 0.00006 0.00075 0.00002 0.00048 0.00173 121 7PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 122 7PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 123 7PZ -0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00001 0.00000 125 8PY 0.00000 0.00002 0.00000 0.00001 0.00000 126 8PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 127 9PX -0.00000 -0.00012 -0.00000 -0.00016 0.00000 128 9PY -0.00002 -0.00042 -0.00001 -0.00018 0.00000 129 9PZ -0.00000 0.00035 -0.00000 0.00019 0.00000 130 10PX -0.00002 -0.00054 -0.00011 -0.00083 0.00000 131 10PY -0.00121 -0.00136 -0.00059 -0.00033 0.00000 132 10PZ -0.00009 0.00187 0.00001 0.00115 0.00000 133 11XX -0.00000 0.00002 -0.00000 0.00000 -0.00960 134 11YY -0.00000 0.00003 -0.00000 0.00001 -0.00960 135 11ZZ -0.00000 0.00002 -0.00000 0.00000 -0.00960 136 11XY 0.00000 0.00000 0.00000 0.00000 -0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 139 12XX -0.00000 -0.00002 -0.00000 -0.00008 -0.00001 140 12YY -0.00002 -0.00006 -0.00001 -0.00022 -0.00001 141 12ZZ -0.00001 -0.00002 -0.00000 0.00002 -0.00001 142 12XY -0.00000 -0.00004 -0.00001 -0.00009 0.00000 143 12XZ -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 144 12YZ 0.00001 0.00003 0.00000 0.00004 -0.00000 145 20 H 1S -0.00001 -0.00048 0.00000 0.00044 0.00000 146 2S -0.00044 -0.00199 0.00035 0.00442 -0.00000 116 117 118 119 120 116 2S 4.73319 117 3S -1.85864 1.97950 118 4S -1.78498 2.61107 4.46602 119 5S -0.10368 0.06225 0.03532 0.97732 120 6S -0.04659 0.03991 0.05675 0.59207 0.58427 121 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 131 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 132 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11XX 0.58130 -0.71302 -1.21279 -0.10880 -0.05641 134 11YY 0.58129 -0.71283 -1.21321 -0.10511 -0.06234 135 11ZZ 0.58122 -0.71281 -1.21323 -0.10188 -0.06744 136 11XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 137 11XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 138 11YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 139 12XX 0.00158 -0.00886 -0.04608 -0.01998 -0.04319 140 12YY 0.00157 -0.00876 -0.04543 -0.02477 -0.04111 141 12ZZ 0.00157 -0.00871 -0.04508 -0.02847 -0.04025 142 12XY -0.00000 0.00000 0.00000 -0.00000 0.00000 143 12XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 144 12YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 145 20 H 1S -0.00000 0.00000 0.00000 -0.00007 -0.00015 146 2S 0.00001 -0.00000 0.00000 -0.00124 0.00293 121 122 123 124 125 121 7PX 2.30068 122 7PY 0.00000 2.30365 123 7PZ -0.00000 0.00000 2.30566 124 8PX -0.30589 -0.00000 0.00000 2.43107 125 8PY -0.00000 -0.30910 -0.00000 0.00000 2.45793 126 8PZ 0.00000 -0.00000 -0.31122 -0.00000 0.00000 127 9PX 0.00120 0.00000 -0.00000 -0.09876 -0.00000 128 9PY 0.00000 0.00169 0.00000 -0.00000 -0.11684 129 9PZ -0.00000 0.00000 0.00201 0.00000 -0.00000 130 10PX 0.00070 0.00000 -0.00000 -0.02954 -0.00000 131 10PY 0.00000 0.00082 0.00000 -0.00000 -0.03669 132 10PZ -0.00000 0.00000 0.00090 0.00000 -0.00000 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 140 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 20 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 146 2S -0.00000 -0.00000 -0.00000 0.00022 0.00001 126 127 128 129 130 126 8PZ 2.47482 127 9PX 0.00000 0.58535 128 9PY -0.00000 0.00000 0.67129 129 9PZ -0.12778 -0.00000 0.00000 0.71956 130 10PX 0.00000 0.29103 0.00000 -0.00000 0.34220 131 10PY -0.00000 0.00000 0.36856 0.00000 0.00000 132 10PZ -0.04123 -0.00000 0.00000 0.41584 -0.00000 133 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 134 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 135 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 140 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 141 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 20 H 1S 0.00000 -0.00020 -0.00002 -0.00021 -0.00305 146 2S 0.00026 -0.00417 -0.00016 -0.00492 -0.01120 131 132 133 134 135 131 10PY 0.47307 132 10PZ 0.00000 0.55407 133 11XX 0.00000 0.00000 2.69223 134 11YY 0.00000 0.00000 -0.09369 2.69239 135 11ZZ 0.00000 0.00000 -0.09372 -0.09379 2.69270 136 11XY 0.00000 0.00000 0.00000 0.00000 -0.00000 137 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 138 11YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 139 12XX 0.00000 0.00000 0.04771 0.01187 0.01213 140 12YY 0.00000 0.00000 0.01151 0.04802 0.01209 141 12ZZ 0.00000 0.00000 0.01150 0.01182 0.04860 142 12XY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 143 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12YZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 145 20 H 1S -0.00003 -0.00423 -0.00000 -0.00000 -0.00000 146 2S 0.00082 -0.01782 0.00004 0.00004 -0.00003 136 137 138 139 140 136 11XY 1.98243 137 11XZ 0.00000 1.98243 138 11YZ -0.00000 0.00000 1.98257 139 12XX 0.00000 -0.00000 0.00000 0.06651 140 12YY 0.00000 -0.00000 0.00000 0.02009 0.06205 141 12ZZ 0.00000 -0.00000 0.00000 0.01965 0.01947 142 12XY 0.00855 -0.00000 0.00000 -0.00000 -0.00000 143 12XZ -0.00000 0.00843 -0.00000 0.00000 0.00000 144 12YZ 0.00000 -0.00000 0.00832 -0.00000 -0.00000 145 20 H 1S 0.00000 -0.00000 -0.00000 -0.00011 -0.00007 146 2S 0.00000 -0.00001 0.00000 -0.00106 -0.00067 141 142 143 144 145 141 12ZZ 0.06026 142 12XY -0.00000 0.00464 143 12XZ 0.00000 -0.00000 0.00234 144 12YZ -0.00000 0.00000 -0.00000 0.00157 145 20 H 1S 0.00003 -0.00005 0.00031 0.00005 0.21754 146 2S 0.00039 -0.00039 0.00059 0.00005 0.10795 146 146 2S 0.15056 Gross orbital populations: 1 1 1 C 1S 1.99247 2 2S 0.70195 3 2PX 0.59139 4 2PY 0.66041 5 2PZ 0.73405 6 3S 0.62278 7 3PX 0.25187 8 3PY 0.23979 9 3PZ 0.29630 10 4XX -0.00469 11 4YY -0.00279 12 4ZZ 0.00660 13 4XY 0.00985 14 4XZ 0.00740 15 4YZ 0.00651 16 2 C 1S 1.99239 17 2S 0.68310 18 2PX 0.67513 19 2PY 0.69855 20 2PZ 0.70374 21 3S 0.56556 22 3PX 0.21626 23 3PY 0.24207 24 3PZ 0.27038 25 4XX -0.00437 26 4YY -0.00230 27 4ZZ 0.00456 28 4XY 0.00948 29 4XZ 0.00919 30 4YZ 0.00616 31 3 H 1S 0.53332 32 2S 0.32937 33 4 C 1S 1.99214 34 2S 0.67974 35 2PX 0.72259 36 2PY 0.68264 37 2PZ 0.69553 38 3S 0.59669 39 3PX 0.32224 40 3PY 0.26211 41 3PZ 0.27981 42 4XX 0.00384 43 4YY -0.00232 44 4ZZ -0.00207 45 4XY 0.00695 46 4XZ 0.01172 47 4YZ 0.00744 48 5 C 1S 1.99187 49 2S 0.67521 50 2PX 0.71533 51 2PY 0.71008 52 2PZ 0.69780 53 3S 0.64004 54 3PX 0.35298 55 3PY 0.34442 56 3PZ 0.30305 57 4XX 0.00346 58 4YY 0.00523 59 4ZZ -0.00279 60 4XY 0.00462 61 4XZ 0.01174 62 4YZ 0.00502 63 6 H 1S 0.52789 64 2S 0.33106 65 7 H 1S 0.52623 66 2S 0.32613 67 8 H 1S 0.52663 68 2S 0.31724 69 9 H 1S 0.53222 70 2S 0.33877 71 10 H 1S 0.52909 72 2S 0.31067 73 11 C 1S 1.99192 74 2S 0.67604 75 2PX 0.69409 76 2PY 0.71193 77 2PZ 0.71520 78 3S 0.64478 79 3PX 0.31627 80 3PY 0.33447 81 3PZ 0.35158 82 4XX -0.00029 83 4YY 0.00634 84 4ZZ 0.00614 85 4XY 0.00511 86 4XZ 0.00824 87 4YZ 0.00190 88 12 H 1S 0.52577 89 2S 0.32166 90 13 H 1S 0.52822 91 2S 0.32050 92 14 H 1S 0.52662 93 2S 0.32548 94 15 C 1S 1.99190 95 2S 0.67930 96 2PX 0.72349 97 2PY 0.68168 98 2PZ 0.72619 99 3S 0.63320 100 3PX 0.35009 101 3PY 0.26682 102 3PZ 0.36620 103 4XX 0.00367 104 4YY -0.00240 105 4ZZ 0.00608 106 4XY 0.00809 107 4XZ 0.00765 108 4YZ 0.00523 109 16 H 1S 0.52577 110 2S 0.31892 111 17 H 1S 0.52464 112 2S 0.30537 113 18 H 1S 0.52447 114 2S 0.31185 115 19 Br 1S 2.00265 116 2S 2.18478 117 3S 0.74085 118 4S 1.67034 119 5S 1.17498 120 6S 0.85214 121 7PX 1.99679 122 7PY 1.99710 123 7PZ 1.99737 124 8PX 1.99221 125 8PY 1.99325 126 8PZ 1.99397 127 9PX 0.85243 128 9PY 0.95559 129 9PZ 1.01789 130 10PX 0.64568 131 10PY 0.80362 132 10PZ 0.92054 133 11XX 1.05477 134 11YY 1.05496 135 11ZZ 1.05525 136 11XY 1.99051 137 11XZ 1.99067 138 11YZ 1.99080 139 12XX 0.08024 140 12YY 0.06238 141 12ZZ 0.05096 142 12XY 0.02526 143 12XZ 0.01631 144 12YZ 0.01232 145 20 H 1S 0.53248 146 2S 0.29127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015609 0.360258 -0.047443 -0.043147 -0.006787 -0.000809 2 C 0.360258 4.945993 0.373134 0.387286 -0.043184 -0.004825 3 H -0.047443 0.373134 0.618933 -0.041018 0.005146 -0.000002 4 C -0.043147 0.387286 -0.041018 5.010996 0.371314 -0.036550 5 C -0.006787 -0.043184 0.005146 0.371314 5.082575 0.376300 6 H -0.000809 -0.004825 -0.000002 -0.036550 0.376300 0.581205 7 H 0.000142 0.004382 -0.000135 -0.027576 0.374640 -0.031290 8 H 0.002552 -0.006177 -0.000048 -0.033467 0.376564 -0.032640 9 H 0.005496 -0.036252 -0.002657 0.368579 -0.040180 -0.003326 10 H -0.006853 -0.032766 -0.004048 0.372786 -0.037322 0.004956 11 C -0.046741 0.350574 -0.043546 -0.048888 -0.005463 0.003276 12 H 0.004631 -0.028559 -0.002557 -0.005122 -0.000292 0.000283 13 H -0.004902 -0.027786 -0.004419 0.004604 0.000074 -0.000103 14 H -0.005505 -0.033637 0.005441 -0.004808 0.002411 0.002273 15 C 0.358750 -0.040871 -0.006931 0.004508 0.000048 -0.000018 16 H -0.028688 -0.004738 0.000031 -0.000052 0.000007 -0.000004 17 H -0.028391 0.004359 -0.000050 -0.000114 0.000002 0.000000 18 H -0.034659 -0.005180 0.006025 -0.000029 0.000007 -0.000000 19 Br 0.254860 -0.050038 0.000348 -0.012171 -0.004119 0.000152 20 H 0.365536 -0.042086 0.006482 -0.008066 0.006325 0.000073 7 8 9 10 11 12 1 C 0.000142 0.002552 0.005496 -0.006853 -0.046741 0.004631 2 C 0.004382 -0.006177 -0.036252 -0.032766 0.350574 -0.028559 3 H -0.000135 -0.000048 -0.002657 -0.004048 -0.043546 -0.002557 4 C -0.027576 -0.033467 0.368579 0.372786 -0.048888 -0.005122 5 C 0.374640 0.376564 -0.040180 -0.037322 -0.005463 -0.000292 6 H -0.031290 -0.032640 -0.003326 0.004956 0.003276 0.000283 7 H 0.568116 -0.029446 -0.003870 -0.002347 0.000014 -0.000043 8 H -0.029446 0.559939 0.005196 -0.005173 -0.000184 0.000040 9 H -0.003870 0.005196 0.613655 -0.034209 -0.007258 0.005592 10 H -0.002347 -0.005173 -0.034209 0.566630 0.005473 0.000047 11 C 0.000014 -0.000184 -0.007258 0.005473 5.145002 0.371026 12 H -0.000043 0.000040 0.005592 0.000047 0.371026 0.561372 13 H 0.000001 -0.000009 0.000024 -0.000169 0.370936 -0.028808 14 H -0.000081 0.000038 -0.000127 -0.000054 0.372115 -0.030054 15 C -0.000002 0.000053 -0.000121 0.000035 -0.004284 0.000109 16 H 0.000000 -0.000006 -0.000002 -0.000009 0.002119 0.000004 17 H -0.000000 0.000007 0.000002 -0.000000 0.000081 -0.000000 18 H 0.000000 -0.000002 -0.000005 -0.000003 -0.000635 -0.000040 19 Br -0.000038 0.005665 0.000473 0.012706 0.004686 -0.000125 20 H -0.000112 0.000961 -0.000017 0.000080 -0.004600 -0.000084 13 14 15 16 17 18 1 C -0.004902 -0.005505 0.358750 -0.028688 -0.028391 -0.034659 2 C -0.027786 -0.033637 -0.040871 -0.004738 0.004359 -0.005180 3 H -0.004419 0.005441 -0.006931 0.000031 -0.000050 0.006025 4 C 0.004604 -0.004808 0.004508 -0.000052 -0.000114 -0.000029 5 C 0.000074 0.002411 0.000048 0.000007 0.000002 0.000007 6 H -0.000103 0.002273 -0.000018 -0.000004 0.000000 -0.000000 7 H 0.000001 -0.000081 -0.000002 0.000000 -0.000000 0.000000 8 H -0.000009 0.000038 0.000053 -0.000006 0.000007 -0.000002 9 H 0.000024 -0.000127 -0.000121 -0.000002 0.000002 -0.000005 10 H -0.000169 -0.000054 0.000035 -0.000009 -0.000000 -0.000003 11 C 0.370936 0.372115 -0.004284 0.002119 0.000081 -0.000635 12 H -0.028808 -0.030054 0.000109 0.000004 -0.000000 -0.000040 13 H 0.567137 -0.032188 0.002151 0.001943 -0.000032 0.000465 14 H -0.032188 0.571287 -0.000813 0.000575 -0.000032 0.000112 15 C 0.002151 -0.000813 5.132708 0.355905 0.373601 0.375244 16 H 0.001943 0.000575 0.355905 0.571232 -0.028017 -0.028958 17 H -0.000032 -0.000032 0.373601 -0.028017 0.540776 -0.028213 18 H 0.000465 0.000112 0.375244 -0.028958 -0.028213 0.547812 19 Br -0.000035 -0.000005 -0.056984 0.005334 -0.001048 -0.000829 20 H -0.000168 0.005149 -0.045916 -0.001991 -0.002916 0.005201 19 20 1 C 0.254860 0.365536 2 C -0.050038 -0.042086 3 H 0.000348 0.006482 4 C -0.012171 -0.008066 5 C -0.004119 0.006325 6 H 0.000152 0.000073 7 H -0.000038 -0.000112 8 H 0.005665 0.000961 9 H 0.000473 -0.000017 10 H 0.012706 0.000080 11 C 0.004686 -0.004600 12 H -0.000125 -0.000084 13 H -0.000035 -0.000168 14 H -0.000005 0.005149 15 C -0.056984 -0.045916 16 H 0.005334 -0.001991 17 H -0.001048 -0.002916 18 H -0.000829 0.005201 19 Br 35.061874 -0.044108 20 H -0.044108 0.584010 Mulliken charges: 1 1 C -0.113907 2 C -0.069887 3 H 0.137314 4 C -0.259065 5 C -0.458064 6 H 0.141050 7 H 0.147644 8 H 0.156138 9 H 0.129006 10 H 0.160241 11 C -0.463704 12 H 0.152578 13 H 0.151284 14 H 0.147904 15 C -0.447172 16 H 0.155317 17 H 0.169984 18 H 0.163687 19 Br -0.176597 20 H 0.176248 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062341 2 C 0.067427 4 C 0.030183 5 C -0.013231 11 C -0.011938 15 C 0.041815 19 Br -0.176597 Electronic spatial extent (au): = 1399.2687 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8898 Y= 1.2201 Z= 0.3006 Tot= 2.2695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7490 YY= -56.7400 ZZ= -57.9305 XY= -0.2350 XZ= -0.3107 YZ= 0.6381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6092 YY= 1.3998 ZZ= 0.2094 XY= -0.2350 XZ= -0.3107 YZ= 0.6381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.8294 YYY= -10.0358 ZZZ= -2.0108 XYY= -17.3805 XXY= -5.4102 XXZ= -2.5323 XZZ= -15.8085 YZZ= -2.4875 YYZ= -1.3545 XYZ= -0.4045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -942.5161 YYYY= -622.1254 ZZZZ= -174.3172 XXXY= 24.6660 XXXZ= 1.2680 YYYX= 18.5855 YYYZ= 3.3751 ZZZX= 2.9146 ZZZY= 1.9971 XXYY= -260.8477 XXZZ= -185.9349 YYZZ= -134.9582 XXYZ= 4.3442 YYXZ= 0.7479 ZZXY= 7.1412 N-N= 5.351968793708D+02 E-N=-7.750400534577D+03 KE= 2.790016885532D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.885734 583.650646 2 O -61.847754 119.568474 3 O -56.367963 117.122471 4 O -56.364439 117.140277 5 O -56.364344 117.146378 6 O -10.245415 15.890073 7 O -10.200953 15.888348 8 O -10.189161 15.881857 9 O -10.184268 15.882520 10 O -10.180147 15.885334 11 O -10.173635 15.882653 12 O -8.558399 27.617480 13 O -6.511428 26.128123 14 O -6.499671 26.148602 15 O -6.499612 26.146020 16 O -2.627149 21.385593 17 O -2.623880 21.395655 18 O -2.623845 21.395128 19 O -2.614464 21.403027 20 O -2.614461 21.403139 21 O -0.837517 1.539298 22 O -0.772324 1.836882 23 O -0.732165 2.053372 24 O -0.708784 2.059303 25 O -0.651810 1.506880 26 O -0.614325 1.455356 27 O -0.549873 1.302246 28 O -0.471762 1.047757 29 O -0.460052 1.028852 30 O -0.442880 1.126107 31 O -0.437313 1.010420 32 O -0.397525 1.058100 33 O -0.391598 1.126805 34 O -0.387559 1.081047 35 O -0.384323 1.215758 36 O -0.368768 1.134439 37 O -0.339537 1.461234 38 O -0.327808 1.260016 39 O -0.324046 1.300125 40 O -0.316819 1.640754 41 O -0.264508 2.383043 42 O -0.262314 2.418848 43 V 0.002452 2.228190 44 V 0.078963 0.988434 45 V 0.108390 0.939596 46 V 0.117007 0.966658 47 V 0.125929 1.076217 48 V 0.143460 0.982610 49 V 0.151220 0.997448 50 V 0.159855 1.009847 51 V 0.165257 0.962122 52 V 0.175542 1.134140 53 V 0.183733 1.154962 54 V 0.187849 1.279074 55 V 0.205310 1.111301 56 V 0.211018 1.153022 57 V 0.223568 1.442264 58 V 0.236541 1.549279 59 V 0.238142 1.350681 60 V 0.265399 1.469348 61 V 0.271900 1.439570 62 V 0.324787 1.693645 63 V 0.427918 1.860238 64 V 0.443582 1.997775 65 V 0.455388 1.993065 66 V 0.471901 2.389903 67 V 0.477210 1.884335 68 V 0.492072 2.049792 69 V 0.510985 2.545983 70 V 0.525484 2.300495 71 V 0.536130 2.395344 72 V 0.542199 2.648109 73 V 0.550391 1.996693 74 V 0.603574 2.745539 75 V 0.610402 2.302709 76 V 0.631108 2.140369 77 V 0.642998 2.263036 78 V 0.679155 2.525609 79 V 0.683241 2.521601 80 V 0.713523 2.492455 81 V 0.739537 2.539444 82 V 0.789168 2.429675 83 V 0.818347 2.468551 84 V 0.823185 2.466767 85 V 0.829531 2.489626 86 V 0.863336 2.521059 87 V 0.872507 2.483404 88 V 0.885572 2.542433 89 V 0.890197 2.568841 90 V 0.893230 2.556812 91 V 0.917330 2.437998 92 V 0.920460 2.540352 93 V 0.930301 2.607150 94 V 0.944415 2.479488 95 V 0.951945 2.536156 96 V 0.978158 2.648022 97 V 0.987500 2.658936 98 V 1.006389 2.612433 99 V 1.019236 2.368726 100 V 1.034325 2.473818 101 V 1.090970 2.505679 102 V 1.102890 2.590280 103 V 1.309947 2.384186 104 V 1.321328 2.463231 105 V 1.404564 2.580905 106 V 1.456307 2.642938 107 V 1.546310 3.054364 108 V 1.586841 3.165712 109 V 1.619007 5.151605 110 V 1.637638 2.751820 111 V 1.684070 2.998467 112 V 1.713172 2.900934 113 V 1.740991 3.134779 114 V 1.768441 3.094851 115 V 1.849638 3.202541 116 V 1.884018 3.243792 117 V 1.912102 3.296928 118 V 1.953245 3.370588 119 V 1.978796 3.359251 120 V 1.988004 3.216080 121 V 2.033026 3.368403 122 V 2.082429 3.417587 123 V 2.100941 3.365730 124 V 2.128577 3.452093 125 V 2.148752 3.567851 126 V 2.225151 3.653813 127 V 2.288996 3.675626 128 V 2.305278 3.681236 129 V 2.323920 3.706931 130 V 2.336432 3.696447 131 V 2.353154 3.707213 132 V 2.400720 3.784187 133 V 2.464163 3.862031 134 V 2.543197 4.071312 135 V 2.613110 4.231586 136 V 2.664932 4.247212 137 V 2.741531 4.309325 138 V 2.767715 4.331471 139 V 4.101071 10.150046 140 V 4.208561 10.289865 141 V 4.259605 10.296590 142 V 4.390478 10.409788 143 V 4.437998 10.417266 144 V 4.588638 10.521453 145 V 8.671701 33.395060 146 V 73.617883 339.042752 Total kinetic energy from orbitals= 2.790016885532D+03 ******************************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: anti-staggered Storage needed: 65314 in NPA, 86132 in NBO ( 104855400 available) GSVD: LWork= 13386 too small for GESVD, short by 1925 words or 1925 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99905 -10.11803 2 C 1 S Val( 2S) 1.04916 -0.29892 3 C 1 S Ryd( 3S) 0.00195 1.29804 4 C 1 S Ryd( 4S) 0.00002 4.23863 5 C 1 px Val( 2p) 0.96208 -0.14489 6 C 1 px Ryd( 3p) 0.00409 0.75159 7 C 1 py Val( 2p) 1.02691 -0.12947 8 C 1 py Ryd( 3p) 0.00494 0.76260 9 C 1 pz Val( 2p) 1.19166 -0.11196 10 C 1 pz Ryd( 3p) 0.00367 0.74543 11 C 1 dxy Ryd( 3d) 0.00127 2.03696 12 C 1 dxz Ryd( 3d) 0.00079 2.08767 13 C 1 dyz Ryd( 3d) 0.00071 1.92439 14 C 1 dx2y2 Ryd( 3d) 0.00088 2.11535 15 C 1 dz2 Ryd( 3d) 0.00139 2.14032 16 C 2 S Cor( 1S) 1.99914 -10.05803 17 C 2 S Val( 2S) 0.97395 -0.22706 18 C 2 S Ryd( 3S) 0.00105 1.50899 19 C 2 S Ryd( 4S) 0.00003 4.33138 20 C 2 px Val( 2p) 1.03886 -0.08538 21 C 2 px Ryd( 3p) 0.00273 0.74140 22 C 2 py Val( 2p) 1.06777 -0.08110 23 C 2 py Ryd( 3p) 0.00298 0.77527 24 C 2 pz Val( 2p) 1.18080 -0.08928 25 C 2 pz Ryd( 3p) 0.00406 0.86743 26 C 2 dxy Ryd( 3d) 0.00073 2.16270 27 C 2 dxz Ryd( 3d) 0.00078 2.16756 28 C 2 dyz Ryd( 3d) 0.00058 1.98854 29 C 2 dx2y2 Ryd( 3d) 0.00068 2.19386 30 C 2 dz2 Ryd( 3d) 0.00091 2.16846 31 H 3 S Val( 1S) 0.74678 0.09585 32 H 3 S Ryd( 2S) 0.00237 0.66746 33 C 4 S Cor( 1S) 1.99932 -10.04366 34 C 4 S Val( 2S) 1.03109 -0.22866 35 C 4 S Ryd( 3S) 0.00084 1.41992 36 C 4 S Ryd( 4S) 0.00002 4.29681 37 C 4 px Val( 2p) 1.23589 -0.07663 38 C 4 px Ryd( 3p) 0.00407 0.85957 39 C 4 py Val( 2p) 1.05603 -0.06104 40 C 4 py Ryd( 3p) 0.00175 0.64785 41 C 4 pz Val( 2p) 1.12373 -0.07018 42 C 4 pz Ryd( 3p) 0.00226 0.67497 43 C 4 dxy Ryd( 3d) 0.00065 2.04483 44 C 4 dxz Ryd( 3d) 0.00113 2.17758 45 C 4 dyz Ryd( 3d) 0.00056 2.07374 46 C 4 dx2y2 Ryd( 3d) 0.00072 2.15407 47 C 4 dz2 Ryd( 3d) 0.00045 2.11154 48 C 5 S Cor( 1S) 1.99946 -10.04396 49 C 5 S Val( 2S) 1.09967 -0.24990 50 C 5 S Ryd( 3S) 0.00036 1.27041 51 C 5 S Ryd( 4S) 0.00001 4.23093 52 C 5 px Val( 2p) 1.23484 -0.07423 53 C 5 px Ryd( 3p) 0.00115 0.65828 54 C 5 py Val( 2p) 1.21699 -0.07643 55 C 5 py Ryd( 3p) 0.00208 0.71176 56 C 5 pz Val( 2p) 1.12526 -0.06678 57 C 5 pz Ryd( 3p) 0.00093 0.57149 58 C 5 dxy Ryd( 3d) 0.00047 1.97517 59 C 5 dxz Ryd( 3d) 0.00113 2.17061 60 C 5 dyz Ryd( 3d) 0.00044 2.02899 61 C 5 dx2y2 Ryd( 3d) 0.00077 2.09926 62 C 5 dz2 Ryd( 3d) 0.00047 2.03910 63 H 6 S Val( 1S) 0.77775 0.08609 64 H 6 S Ryd( 2S) 0.00092 0.69055 65 H 7 S Val( 1S) 0.76119 0.09484 66 H 7 S Ryd( 2S) 0.00075 0.65099 67 H 8 S Val( 1S) 0.76986 0.09238 68 H 8 S Ryd( 2S) 0.00121 0.70502 69 H 9 S Val( 1S) 0.76631 0.09143 70 H 9 S Ryd( 2S) 0.00143 0.67605 71 H 10 S Val( 1S) 0.74956 0.10804 72 H 10 S Ryd( 2S) 0.00166 0.69461 73 C 11 S Cor( 1S) 1.99942 -10.05254 74 C 11 S Val( 2S) 1.09685 -0.25922 75 C 11 S Ryd( 3S) 0.00050 1.31525 76 C 11 S Ryd( 4S) 0.00001 4.19440 77 C 11 px Val( 2p) 1.13581 -0.08205 78 C 11 px Ryd( 3p) 0.00174 0.62896 79 C 11 py Val( 2p) 1.20005 -0.08441 80 C 11 py Ryd( 3p) 0.00199 0.69506 81 C 11 pz Val( 2p) 1.23617 -0.08786 82 C 11 pz Ryd( 3p) 0.00147 0.67108 83 C 11 dxy Ryd( 3d) 0.00045 2.06282 84 C 11 dxz Ryd( 3d) 0.00079 2.08441 85 C 11 dyz Ryd( 3d) 0.00019 1.89460 86 C 11 dx2y2 Ryd( 3d) 0.00097 2.11647 87 C 11 dz2 Ryd( 3d) 0.00093 2.15081 88 H 12 S Val( 1S) 0.75961 0.08564 89 H 12 S Ryd( 2S) 0.00085 0.65940 90 H 13 S Val( 1S) 0.76568 0.08457 91 H 13 S Ryd( 2S) 0.00072 0.68673 92 H 14 S Val( 1S) 0.77174 0.07764 93 H 14 S Ryd( 2S) 0.00103 0.68731 94 C 15 S Cor( 1S) 1.99936 -10.05425 95 C 15 S Val( 2S) 1.09973 -0.26847 96 C 15 S Ryd( 3S) 0.00054 1.26598 97 C 15 S Ryd( 4S) 0.00002 4.22598 98 C 15 px Val( 2p) 1.23880 -0.09419 99 C 15 px Ryd( 3p) 0.00219 0.68243 100 C 15 py Val( 2p) 1.08526 -0.08803 101 C 15 py Ryd( 3p) 0.00145 0.54889 102 C 15 pz Val( 2p) 1.25868 -0.09403 103 C 15 pz Ryd( 3p) 0.00220 0.67122 104 C 15 dxy Ryd( 3d) 0.00074 2.07013 105 C 15 dxz Ryd( 3d) 0.00081 2.08449 106 C 15 dyz Ryd( 3d) 0.00041 1.93011 107 C 15 dx2y2 Ryd( 3d) 0.00053 2.07767 108 C 15 dz2 Ryd( 3d) 0.00076 2.10527 109 H 16 S Val( 1S) 0.76196 0.07478 110 H 16 S Ryd( 2S) 0.00095 0.69042 111 H 17 S Val( 1S) 0.74729 0.09172 112 H 17 S Ryd( 2S) 0.00113 0.64524 113 H 18 S Val( 1S) 0.75853 0.08331 114 H 18 S Ryd( 2S) 0.00137 0.65681 115 Br 19 S Cor( 1S) 2.00000 -476.69063 116 Br 19 S Cor( 2S) 1.99997 -67.43775 117 Br 19 S Cor( 3S) 1.99984 -8.83742 118 Br 19 S Val( 4S) 1.89381 -0.97081 119 Br 19 S Ryd( 5S) 0.00212 0.45371 120 Br 19 S Ryd( 6S) 0.00003 1.72829 121 Br 19 S Ryd( 8S) 0.00000 54.00540 122 Br 19 S Ryd( 7S) 0.00000 28.06810 123 Br 19 px Cor( 2p) 1.99999 -56.35308 124 Br 19 px Cor( 3p) 1.99994 -6.51208 125 Br 19 px Val( 4p) 1.47864 -0.24339 126 Br 19 px Ryd( 5p) 0.00191 0.61604 127 Br 19 py Cor( 2p) 1.99999 -56.35194 128 Br 19 py Cor( 3p) 1.99996 -6.50873 129 Br 19 py Val( 4p) 1.74587 -0.25804 130 Br 19 py Ryd( 5p) 0.00151 0.60522 131 Br 19 pz Cor( 2p) 2.00000 -56.35118 132 Br 19 pz Cor( 3p) 1.99999 -6.50661 133 Br 19 pz Val( 4p) 1.94089 -0.27044 134 Br 19 pz Ryd( 5p) 0.00095 0.56312 135 Br 19 dxy Cor( 3d) 1.99985 -2.62311 136 Br 19 dxy Ryd( 4d) 0.00179 0.87980 137 Br 19 dxz Cor( 3d) 1.99996 -2.62101 138 Br 19 dxz Ryd( 4d) 0.00092 0.68712 139 Br 19 dyz Cor( 3d) 1.99998 -2.61768 140 Br 19 dyz Ryd( 4d) 0.00043 0.61204 141 Br 19 dx2y2 Cor( 3d) 1.99996 -2.62323 142 Br 19 dx2y2 Ryd( 4d) 0.00116 0.74537 143 Br 19 dz2 Cor( 3d) 1.99995 -2.61802 144 Br 19 dz2 Ryd( 4d) 0.00077 0.69622 145 H 20 S Val( 1S) 0.74211 0.09464 146 H 20 S Ryd( 2S) 0.00208 0.65851 WARNING: Population inversion found on atom Br 19 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24857 1.99905 4.22981 0.01970 6.24857 C 2 -0.27504 1.99914 4.26137 0.01452 6.27504 H 3 0.25085 0.00000 0.74678 0.00237 0.74915 C 4 -0.45851 1.99932 4.44673 0.01245 6.45851 C 5 -0.68403 1.99946 4.67675 0.00781 6.68403 H 6 0.22133 0.00000 0.77775 0.00092 0.77867 H 7 0.23806 0.00000 0.76119 0.00075 0.76194 H 8 0.22893 0.00000 0.76986 0.00121 0.77107 H 9 0.23226 0.00000 0.76631 0.00143 0.76774 H 10 0.24878 0.00000 0.74956 0.00166 0.75122 C 11 -0.67734 1.99942 4.66887 0.00905 6.67734 H 12 0.23953 0.00000 0.75961 0.00085 0.76047 H 13 0.23360 0.00000 0.76568 0.00072 0.76640 H 14 0.22723 0.00000 0.77174 0.00103 0.77277 C 15 -0.69148 1.99936 4.68247 0.00965 6.69148 H 16 0.23709 0.00000 0.76196 0.00095 0.76291 H 17 0.25158 0.00000 0.74729 0.00113 0.74842 H 18 0.24010 0.00000 0.75853 0.00137 0.75990 Br 19 -0.07020 27.99938 7.05921 0.01160 35.07020 H 20 0.25581 0.00000 0.74211 0.00208 0.74419 ======================================================================= * Total * -0.00000 39.99513 43.90361 0.10126 84.00000 Natural Population -------------------------------------------------------- Core 39.99513 ( 99.9878% of 40) Valence 43.90361 ( 99.7809% of 44) Natural Minimal Basis 83.89874 ( 99.8795% of 84) Natural Rydberg Basis 0.10126 ( 0.1205% of 84) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.18)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.97)2p( 3.29)3p( 0.01) H 3 1S( 0.75) C 4 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 5 [core]2S( 1.10)2p( 3.58) H 6 1S( 0.78) H 7 1S( 0.76) H 8 1S( 0.77) H 9 1S( 0.77) H 10 1S( 0.75) C 11 [core]2S( 1.10)2p( 3.57)3p( 0.01) H 12 1S( 0.76) H 13 1S( 0.77) H 14 1S( 0.77) C 15 [core]2S( 1.10)2p( 3.58)3p( 0.01) H 16 1S( 0.76) H 17 1S( 0.75) H 18 1S( 0.76) Br 19 [core]4S( 1.89)4p( 5.17)4d( 0.01) H 20 1S( 0.74) 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 83.65813 0.34187 20 19 0 3 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 39.99513 ( 99.988% of 40) Valence Lewis 43.66300 ( 99.234% of 44) ================== ============================ Total Lewis 83.65813 ( 99.593% of 84) ----------------------------------------------------- Valence non-Lewis 0.27344 ( 0.326% of 84) Rydberg non-Lewis 0.06843 ( 0.081% of 84) ================== ============================ Total non-Lewis 0.34187 ( 0.407% of 84) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98141) BD ( 1) C 1 - C 2 ( 51.03%) 0.7144* C 1 s( 31.14%)p 2.21( 68.82%)d 0.00( 0.04%) 0.0002 0.5579 -0.0090 0.0010 0.6035 0.0036 -0.2087 -0.0034 -0.5295 -0.0072 -0.0068 -0.0166 0.0052 0.0090 0.0014 ( 48.97%) 0.6998* C 2 s( 25.80%)p 2.87( 74.15%)d 0.00( 0.05%) 0.0001 0.5079 -0.0090 0.0006 -0.6635 -0.0119 0.1695 -0.0025 0.5219 -0.0036 -0.0069 -0.0177 0.0053 0.0107 0.0013 2. (1.99013) BD ( 1) C 1 - C 15 ( 51.42%) 0.7171* C 1 s( 30.19%)p 2.31( 69.77%)d 0.00( 0.05%) 0.0001 0.5491 -0.0183 0.0003 -0.2735 -0.0122 0.7877 0.0146 -0.0438 0.0112 -0.0114 0.0009 -0.0010 -0.0146 -0.0106 ( 48.58%) 0.6970* C 15 s( 27.86%)p 2.59( 72.09%)d 0.00( 0.05%) 0.0003 0.5277 -0.0129 0.0021 0.2456 -0.0044 -0.8125 -0.0122 0.0147 0.0082 -0.0103 0.0002 -0.0008 -0.0151 -0.0109 3. (1.98275) BD ( 1) C 1 -Br 19 ( 45.02%) 0.6710* C 1 s( 13.45%)p 6.42( 86.42%)d 0.01( 0.13%) 0.0000 0.3655 0.0305 -0.0019 -0.7298 0.0253 -0.5209 0.0175 -0.2426 0.0202 0.0275 0.0111 0.0081 0.0099 -0.0155 ( 54.98%) 0.7415*Br 19 s( 11.74%)p 7.50( 88.04%)d 0.02( 0.23%) 0.0000 0.0001 -0.0001 0.3401 -0.0412 0.0003 -0.0000 -0.0000 -0.0000 0.0001 0.7540 0.0371 -0.0000 0.0001 0.5124 0.0270 0.0000 0.0000 0.2168 0.0127 0.0000 0.0367 0.0000 0.0151 0.0000 0.0103 0.0000 0.0141 0.0000 -0.0200 4. (1.98110) BD ( 1) C 1 - H 20 ( 63.19%) 0.7949* C 1 s( 25.33%)p 2.94( 74.59%)d 0.00( 0.08%) -0.0002 0.5033 0.0041 -0.0000 0.1603 -0.0091 -0.2500 -0.0012 0.8109 0.0065 -0.0030 0.0080 -0.0132 -0.0015 0.0236 ( 36.81%) 0.6067* H 20 s(100.00%) 1.0000 0.0046 5. (1.97161) BD ( 1) C 2 - H 3 ( 62.71%) 0.7919* C 2 s( 22.00%)p 3.54( 77.93%)d 0.00( 0.07%) 0.0002 -0.4688 -0.0146 0.0014 0.2261 -0.0089 -0.2370 0.0085 0.8196 -0.0105 0.0037 -0.0117 0.0128 -0.0003 -0.0203 ( 37.29%) 0.6106* H 3 s(100.00%) -1.0000 -0.0039 6. (1.97872) BD ( 1) C 2 - C 4 ( 51.30%) 0.7162* C 2 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.04%) 0.0001 0.5185 -0.0044 0.0008 0.1865 -0.0029 -0.8339 0.0023 0.0034 -0.0234 -0.0071 0.0004 -0.0010 -0.0152 -0.0098 ( 48.70%) 0.6979* C 4 s( 27.00%)p 2.70( 72.95%)d 0.00( 0.04%) 0.0003 0.5196 -0.0045 0.0017 -0.1930 -0.0010 0.8291 0.0026 0.0676 -0.0201 -0.0076 -0.0009 0.0025 -0.0160 -0.0103 7. (1.97274) BD ( 1) C 2 - C 11 ( 50.72%) 0.7122* C 2 s( 25.32%)p 2.95( 74.63%)d 0.00( 0.04%) -0.0001 0.5032 -0.0062 0.0005 0.6876 0.0093 0.4679 0.0078 0.2329 -0.0145 0.0159 0.0083 0.0067 0.0045 -0.0070 ( 49.28%) 0.7020* C 11 s( 28.07%)p 2.56( 71.90%)d 0.00( 0.04%) 0.0005 0.5297 -0.0040 0.0027 -0.6859 0.0012 -0.4540 0.0020 -0.2055 -0.0118 0.0149 0.0061 0.0043 0.0066 -0.0083 8. (1.99185) BD ( 1) C 4 - C 5 ( 50.19%) 0.7085* C 4 s( 26.80%)p 2.73( 73.16%)d 0.00( 0.04%) 0.0001 0.5175 -0.0129 0.0012 0.1643 0.0065 -0.3481 -0.0221 0.7635 0.0054 -0.0027 0.0060 -0.0127 -0.0017 0.0136 ( 49.81%) 0.7057* C 5 s( 28.08%)p 2.56( 71.88%)d 0.00( 0.04%) 0.0002 0.5299 -0.0087 0.0023 -0.1555 0.0018 0.3818 -0.0088 -0.7407 -0.0113 -0.0031 0.0054 -0.0133 -0.0032 0.0123 9. (1.98062) BD ( 1) C 4 - H 9 ( 61.70%) 0.7855* C 4 s( 22.77%)p 3.39( 77.16%)d 0.00( 0.07%) -0.0001 0.4772 0.0072 -0.0012 0.7037 -0.0154 -0.0929 -0.0123 -0.5171 -0.0033 -0.0033 -0.0216 0.0026 0.0146 0.0009 ( 38.30%) 0.6189* H 9 s(100.00%) 1.0000 0.0019 10. (1.98045) BD ( 1) C 4 - H 10 ( 62.61%) 0.7912* C 4 s( 23.40%)p 3.27( 76.53%)d 0.00( 0.07%) 0.0001 -0.4837 -0.0068 0.0012 0.6627 -0.0172 0.4264 0.0030 0.3795 0.0067 -0.0167 -0.0147 -0.0096 -0.0078 0.0052 ( 37.39%) 0.6115* H 10 s(100.00%) -1.0000 -0.0029 11. (1.99159) BD ( 1) C 5 - H 6 ( 61.20%) 0.7823* C 5 s( 23.94%)p 3.17( 75.99%)d 0.00( 0.06%) 0.0000 0.4893 0.0031 -0.0006 0.6381 0.0016 0.4115 -0.0123 0.4279 0.0103 0.0147 0.0161 0.0104 0.0071 -0.0034 ( 38.80%) 0.6229* H 6 s(100.00%) 1.0000 0.0009 12. (1.98874) BD ( 1) C 5 - H 7 ( 61.88%) 0.7866* C 5 s( 23.94%)p 3.18( 76.00%)d 0.00( 0.06%) 0.0000 -0.4892 -0.0003 0.0007 -0.2442 0.0006 0.8270 -0.0047 0.1279 -0.0120 0.0113 0.0018 -0.0060 0.0175 0.0122 ( 38.12%) 0.6174* H 7 s(100.00%) -1.0000 -0.0002 13. (1.99055) BD ( 1) C 5 - H 8 ( 61.59%) 0.7848* C 5 s( 24.01%)p 3.16( 75.92%)d 0.00( 0.06%) -0.0000 -0.4900 -0.0038 0.0006 0.7128 -0.0073 -0.0017 0.0119 -0.5008 -0.0085 -0.0001 0.0208 -0.0002 -0.0143 0.0001 ( 38.41%) 0.6197* H 8 s(100.00%) -1.0000 -0.0014 14. (1.98761) BD ( 1) C 11 - H 12 ( 61.96%) 0.7872* C 11 s( 23.77%)p 3.20( 76.16%)d 0.00( 0.06%) -0.0001 0.4876 -0.0001 -0.0008 0.6796 0.0052 -0.2343 0.0135 -0.4946 0.0076 -0.0093 -0.0192 0.0062 0.0115 -0.0003 ( 38.04%) 0.6168* H 12 s(100.00%) 1.0000 0.0007 15. (1.99059) BD ( 1) C 11 - H 13 ( 61.71%) 0.7855* C 11 s( 24.29%)p 3.11( 75.65%)d 0.00( 0.06%) -0.0000 0.4928 -0.0002 -0.0006 -0.1463 0.0170 0.8491 0.0010 -0.1177 0.0011 -0.0070 0.0005 -0.0054 -0.0206 -0.0116 ( 38.29%) 0.6188* H 13 s(100.00%) 1.0000 0.0003 16. (1.99106) BD ( 1) C 11 - H 14 ( 61.49%) 0.7842* C 11 s( 23.82%)p 3.20( 76.12%)d 0.00( 0.06%) -0.0000 0.4880 0.0027 -0.0008 0.2129 0.0162 -0.1308 0.0107 0.8357 0.0004 -0.0019 0.0105 -0.0059 0.0010 0.0222 ( 38.51%) 0.6205* H 14 s(100.00%) 1.0000 0.0012 17. (1.97724) BD ( 1) C 15 - H 16 ( 61.81%) 0.7862* C 15 s( 23.88%)p 3.19( 76.06%)d 0.00( 0.06%) -0.0001 0.4886 0.0034 -0.0006 0.6367 -0.0132 0.5148 0.0137 0.2996 -0.0006 0.0182 0.0117 0.0085 0.0059 -0.0081 ( 38.19%) 0.6180* H 16 s(100.00%) 1.0000 0.0013 18. (1.98853) BD ( 1) C 15 - H 17 ( 62.59%) 0.7911* C 15 s( 24.33%)p 3.11( 75.61%)d 0.00( 0.06%) 0.0000 -0.4933 -0.0019 0.0005 0.7050 -0.0046 -0.1156 -0.0135 -0.4953 0.0087 0.0034 0.0200 -0.0031 -0.0133 -0.0006 ( 37.41%) 0.6116* H 17 s(100.00%) -1.0000 -0.0009 19. (1.99002) BD ( 1) C 15 - H 18 ( 62.14%) 0.7883* C 15 s( 23.91%)p 3.18( 76.02%)d 0.00( 0.06%) -0.0000 0.4890 0.0042 -0.0006 -0.1902 -0.0078 0.2450 0.0149 -0.8147 0.0088 -0.0019 0.0081 -0.0105 -0.0009 0.0208 ( 37.86%) 0.6153* H 18 s(100.00%) 1.0000 0.0017 20. (1.99905) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 21. (1.99914) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 22. (1.99932) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 -0.0003 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 23. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 24. (1.99942) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0004 0.0000 0.0002 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 25. (1.99936) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 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. (2.00000) CR ( 1)Br 19 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 27. (1.99997) CR ( 2)Br 19 s(100.00%) -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -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 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 28. (1.99984) CR ( 3)Br 19 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -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 -0.0000 29. (1.99999) CR ( 4)Br 19 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 30. (1.99994) CR ( 5)Br 19 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0001 -0.0000 -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 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 31. (1.99999) CR ( 6)Br 19 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 32. (1.99996) CR ( 7)Br 19 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 1.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 33. (2.00000) CR ( 8)Br 19 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 34. (1.99999) CR ( 9)Br 19 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 35. (1.99986) CR (10)Br 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 36. (1.99996) CR (11)Br 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 37. (1.99998) CR (12)Br 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 38. (1.99996) CR (13)Br 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 -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 -0.0000 1.0000 0.0000 0.0000 0.0000 39. (1.99995) CR (14)Br 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 40. (1.99643) LP ( 1)Br 19 s( 87.81%)p 0.14( 12.19%)d 0.00( 0.00%) 0.0000 -0.0001 0.0000 0.9371 0.0081 -0.0001 0.0000 -0.0000 -0.0000 -0.0001 -0.2989 -0.0036 -0.0000 -0.0001 -0.1265 -0.0043 -0.0000 -0.0000 -0.1285 -0.0009 -0.0000 -0.0007 -0.0000 -0.0011 -0.0000 -0.0004 -0.0000 -0.0011 0.0000 0.0005 41. (1.98322) LP ( 2)Br 19 s( 0.43%)p99.99( 99.55%)d 0.03( 0.01%) -0.0000 -0.0000 0.0001 0.0657 -0.0006 -0.0011 0.0000 0.0001 -0.0000 -0.0000 -0.0088 0.0000 -0.0000 -0.0000 -0.4145 0.0055 0.0000 -0.0000 0.9074 -0.0122 0.0000 -0.0059 -0.0001 0.0080 -0.0001 0.0048 -0.0000 0.0022 -0.0000 0.0041 42. (1.97606) LP ( 3)Br 19 s( 0.16%)p99.99( 99.83%)d 0.07( 0.01%) 0.0000 -0.0000 -0.0001 0.0396 0.0003 0.0003 -0.0001 0.0000 0.0000 -0.0000 0.5815 -0.0070 -0.0000 0.0000 -0.7400 0.0091 -0.0000 0.0000 -0.3353 0.0036 0.0001 -0.0034 0.0000 -0.0007 0.0001 -0.0045 -0.0001 0.0089 0.0000 -0.0016 43. (0.00484) RY*( 1) C 1 s( 0.48%)p99.99( 94.53%)d10.41( 4.99%) 0.0000 -0.0116 0.0681 -0.0039 0.0239 -0.0470 -0.0005 0.9703 0.0044 0.0336 0.1879 -0.0580 -0.0179 -0.0975 -0.0370 44. (0.00401) RY*( 2) C 1 s( 0.09%)p99.99( 88.74%)d99.99( 11.17%) -0.0000 -0.0021 0.0224 -0.0193 0.0261 0.9198 0.0260 0.0143 0.0202 0.1984 0.1644 0.0149 0.0012 0.1842 -0.2248 45. (0.00354) RY*( 3) C 1 s( 0.22%)p99.99( 90.46%)d42.16( 9.32%) -0.0000 -0.0109 0.0405 -0.0212 0.0215 -0.2088 -0.0006 -0.0329 -0.0045 0.9270 -0.0026 0.1721 0.2500 -0.0128 -0.0303 46. (0.00093) RY*( 4) C 1 s( 69.14%)p 0.01( 0.76%)d 0.44( 30.09%) -0.0000 0.0026 0.8289 0.0665 0.0188 0.0300 0.0334 -0.0597 -0.0141 -0.0388 0.2015 0.3208 -0.1414 0.0416 0.3683 47. (0.00045) RY*( 5) C 1 s( 0.15%)p26.80( 3.89%)d99.99( 95.96%) 0.0000 -0.0041 -0.0216 0.0311 -0.0112 -0.0732 0.0026 0.1637 -0.0039 0.0813 -0.4484 0.0136 -0.2929 0.8122 0.1137 48. (0.00035) RY*( 6) C 1 s( 13.78%)p 0.29( 3.94%)d 5.97( 82.29%) 0.0000 -0.0004 0.3625 0.0797 -0.0068 0.1719 -0.0042 0.0885 0.0082 -0.0431 -0.6893 -0.3084 0.4597 -0.2027 0.0118 49. (0.00025) RY*( 7) C 1 s( 5.13%)p 0.95( 4.85%)d17.56( 90.03%) 0.0000 0.0032 0.2258 -0.0168 0.0027 -0.1881 0.0182 -0.1010 0.0188 -0.0467 0.4486 -0.5901 0.3803 0.4300 -0.1461 50. (0.00019) RY*( 8) C 1 s( 11.04%)p 0.33( 3.63%)d 7.73( 85.33%) -0.0000 0.0019 0.3321 -0.0085 0.0170 -0.1824 -0.0036 -0.0487 0.0092 -0.0163 -0.1181 0.0751 -0.3135 -0.0553 -0.8558 51. (0.00005) RY*( 9) C 1 s( 6.86%)p 1.25( 8.57%)d12.32( 84.57%) 52. (0.00000) RY*(10) C 1 s( 93.01%)p 0.01( 1.03%)d 0.06( 5.95%) 53. (0.00468) RY*( 1) C 2 s( 2.81%)p31.98( 89.91%)d 2.59( 7.27%) -0.0000 0.0119 0.1670 0.0089 0.0118 0.4426 -0.0173 -0.3521 0.0283 0.7603 -0.0191 0.0811 -0.1484 0.0321 0.2068 54. (0.00290) RY*( 2) C 2 s( 1.61%)p59.57( 95.89%)d 1.55( 2.50%) 0.0000 -0.0023 0.1265 -0.0092 0.0097 -0.4284 0.0014 -0.8596 0.0013 -0.1905 0.1239 0.0162 -0.0022 0.0878 0.0410 55. (0.00165) RY*( 3) C 2 s( 0.04%)p99.99( 92.12%)d99.99( 7.84%) 0.0000 -0.0095 0.0160 0.0085 -0.0097 0.7576 0.0004 -0.2447 -0.0019 -0.5360 0.0052 -0.2332 0.0594 0.1390 0.0333 56. (0.00064) RY*( 4) C 2 s( 72.61%)p 0.05( 3.48%)d 0.33( 23.90%) -0.0000 0.0002 0.8514 0.0347 -0.0049 0.0088 0.0033 0.1268 0.0169 -0.1355 0.0479 0.1084 0.2001 -0.3946 0.1711 57. (0.00043) RY*( 5) C 2 s( 4.27%)p 0.35( 1.50%)d22.09( 94.23%) 0.0000 0.0004 0.2065 0.0016 0.0200 -0.1199 0.0022 0.0078 -0.0007 0.0136 -0.8495 -0.1364 0.1584 0.4137 0.0768 58. (0.00026) RY*( 6) C 2 s( 15.83%)p 0.10( 1.62%)d 5.22( 82.55%) -0.0000 0.0014 0.3909 0.0741 0.0015 -0.0449 -0.0011 0.1155 0.0029 -0.0281 0.1253 -0.2160 -0.7133 0.3215 -0.3886 59. (0.00019) RY*( 7) C 2 s( 2.74%)p 0.69( 1.88%)d34.85( 95.38%) -0.0000 -0.0000 0.1286 0.1041 -0.0111 0.0427 -0.0176 0.1270 0.0014 -0.0215 0.3219 0.5541 0.2891 0.6779 0.0094 60. (0.00011) RY*( 8) C 2 s( 0.69%)p10.51( 7.22%)d99.99( 92.09%) 0.0000 0.0046 0.0822 0.0097 0.0121 -0.1375 -0.0109 0.1107 -0.0149 0.2015 0.3713 -0.7410 0.3521 0.2534 0.2138 61. (0.00004) RY*( 9) C 2 s( 17.49%)p 0.32( 5.60%)d 4.40( 76.91%) 62. (0.00001) RY*(10) C 2 s( 81.91%)p 0.01( 0.97%)d 0.21( 17.11%) 63. (0.00238) RY*( 1) H 3 s(100.00%) -0.0039 1.0000 64. (0.00401) RY*( 1) C 4 s( 0.04%)p99.99( 93.68%)d99.99( 6.28%) -0.0000 0.0014 0.0190 0.0023 -0.0302 -0.9288 -0.0051 -0.2297 0.0036 0.1430 -0.1490 -0.1888 -0.0249 0.0447 0.0482 65. (0.00197) RY*( 2) C 4 s( 0.56%)p99.99( 87.31%)d21.64( 12.13%) 0.0000 -0.0139 0.0736 0.0003 0.0007 -0.0746 -0.0142 -0.2009 -0.0005 -0.9094 -0.1251 0.0468 -0.3109 -0.0808 -0.0163 66. (0.00101) RY*( 3) C 4 s( 0.85%)p99.99( 88.94%)d12.09( 10.21%) -0.0000 0.0130 0.0908 -0.0059 0.0052 -0.2558 -0.0098 0.8758 0.0151 -0.2381 0.1213 0.0072 0.1084 0.1771 0.2103 67. (0.00063) RY*( 4) C 4 s( 82.06%)p 0.05( 3.99%)d 0.17( 13.95%) -0.0000 -0.0022 0.9039 0.0601 -0.0017 0.0799 0.0084 -0.1804 0.0193 -0.0227 0.0612 -0.1163 0.2874 0.1598 0.1190 68. (0.00026) RY*( 5) C 4 s( 0.09%)p 2.45( 0.23%)d99.99( 99.68%) -0.0000 0.0011 0.0267 0.0150 0.0076 -0.0336 0.0024 0.0011 -0.0035 0.0330 -0.6025 0.7018 0.1847 0.3215 -0.0614 69. (0.00012) RY*( 6) C 4 s( 1.79%)p 3.08( 5.50%)d51.90( 92.72%) 0.0000 0.0039 0.1270 0.0413 0.0086 -0.0767 -0.0246 0.2115 0.0105 -0.0597 -0.2046 -0.0969 0.3250 -0.5100 -0.7142 70. (0.00006) RY*( 7) C 4 s( 16.06%)p 0.44( 7.12%)d 4.78( 76.82%) 71. (0.00002) RY*( 8) C 4 s( 26.18%)p 0.20( 5.30%)d 2.62( 68.51%) 72. (0.00000) RY*( 9) C 4 s( 72.34%)p 0.05( 3.69%)d 0.33( 23.97%) 73. (0.00001) RY*(10) C 4 s( 0.05%)p82.38( 4.43%)d99.99( 95.52%) 74. (0.00201) RY*( 1) C 5 s( 4.84%)p17.81( 86.19%)d 1.85( 8.97%) -0.0000 -0.0109 0.2196 0.0083 0.0045 0.0904 -0.0189 -0.8953 -0.0068 -0.2276 0.0938 0.0253 0.1347 0.1566 0.1938 75. (0.00139) RY*( 2) C 5 s( 0.21%)p99.99( 77.62%)d99.99( 22.17%) -0.0000 -0.0026 0.0453 0.0010 0.0150 0.8747 0.0017 0.0975 -0.0030 -0.0380 0.0790 -0.4407 -0.1078 -0.0530 0.0828 76. (0.00038) RY*( 3) C 5 s( 8.41%)p 9.99( 83.98%)d 0.91( 7.61%) -0.0000 -0.0115 0.2867 -0.0422 -0.0064 0.1068 0.0104 -0.2247 -0.0151 0.8818 -0.1030 0.1008 -0.1097 -0.0959 -0.1848 77. (0.00018) RY*( 4) C 5 s( 63.60%)p 0.21( 13.38%)d 0.36( 23.02%) 0.0000 0.0058 0.7782 0.1742 -0.0003 -0.0832 0.0093 0.1096 0.0040 -0.3388 -0.1374 -0.0337 -0.2030 -0.2642 -0.3149 78. (0.00004) RY*( 5) C 5 s( 18.41%)p 0.60( 11.12%)d 3.83( 70.47%) 79. (0.00000) RY*( 6) C 5 s( 0.05%)p23.43( 1.16%)d99.99( 98.79%) 80. (0.00001) RY*( 7) C 5 s( 0.38%)p57.42( 21.65%)d99.99( 77.98%) 81. (0.00000) RY*( 8) C 5 s( 98.64%)p 0.01( 1.04%)d 0.00( 0.32%) 82. (0.00000) RY*( 9) C 5 s( 0.97%)p 0.64( 0.62%)d99.99( 98.41%) 83. (0.00000) RY*(10) C 5 s( 4.53%)p 0.76( 3.45%)d20.33( 92.02%) 84. (0.00092) RY*( 1) H 6 s(100.00%) -0.0009 1.0000 85. (0.00075) RY*( 1) H 7 s(100.00%) -0.0002 1.0000 86. (0.00121) RY*( 1) H 8 s(100.00%) -0.0014 1.0000 87. (0.00143) RY*( 1) H 9 s(100.00%) -0.0019 1.0000 88. (0.00167) RY*( 1) H 10 s(100.00%) -0.0029 1.0000 89. (0.00234) RY*( 1) C 11 s( 0.08%)p99.99( 89.52%)d99.99( 10.40%) 0.0000 -0.0028 0.0279 0.0020 0.0133 0.5731 -0.0132 -0.6703 -0.0067 -0.3422 0.0691 0.0977 0.0770 -0.2892 0.0096 90. (0.00195) RY*( 2) C 11 s( 9.27%)p 8.56( 79.33%)d 1.23( 11.40%) 0.0000 -0.0127 0.3041 -0.0007 0.0010 0.2374 0.0065 0.5405 -0.0120 -0.6668 -0.0697 0.2386 0.0500 0.1197 0.1882 91. (0.00057) RY*( 3) C 11 s( 41.49%)p 1.08( 44.91%)d 0.33( 13.60%) -0.0000 -0.0103 0.6440 -0.0094 -0.0104 0.4774 -0.0085 0.1785 0.0021 0.4349 0.1201 -0.2472 -0.0982 -0.0086 -0.2254 92. (0.00016) RY*( 4) C 11 s( 41.45%)p 1.31( 54.30%)d 0.10( 4.24%) -0.0000 0.0158 0.6224 0.1642 0.0063 -0.5805 0.0039 -0.3429 0.0083 -0.2972 -0.0060 -0.1769 -0.0294 -0.0153 -0.1001 93. (0.00004) RY*( 5) C 11 s( 1.90%)p 5.29( 10.04%)d46.41( 88.06%) 94. (0.00002) RY*( 6) C 11 s( 0.46%)p 2.10( 0.97%)d99.99( 98.57%) 95. (0.00001) RY*( 7) C 11 s( 5.58%)p 2.18( 12.19%)d14.73( 82.23%) 96. (0.00001) RY*( 8) C 11 s( 0.19%)p 4.10( 0.79%)d99.99( 99.02%) 97. (0.00000) RY*( 9) C 11 s( 97.36%)p 0.02( 1.65%)d 0.01( 0.99%) 98. (0.00001) RY*(10) C 11 s( 2.27%)p 2.85( 6.47%)d40.22( 91.26%) 99. (0.00085) RY*( 1) H 12 s(100.00%) -0.0007 1.0000 100. (0.00072) RY*( 1) H 13 s(100.00%) -0.0003 1.0000 101. (0.00103) RY*( 1) H 14 s(100.00%) -0.0012 1.0000 102. (0.00240) RY*( 1) C 15 s( 1.14%)p79.45( 90.39%)d 7.45( 8.47%) 0.0000 -0.0081 0.1062 0.0061 -0.0134 -0.5473 0.0006 -0.0316 0.0176 0.7765 0.0900 0.1243 -0.2221 -0.0906 0.0601 103. (0.00207) RY*( 2) C 15 s( 0.30%)p99.99( 94.33%)d17.90( 5.37%) -0.0000 0.0001 0.0545 -0.0053 0.0115 0.7351 -0.0023 0.3907 0.0070 0.5001 -0.1486 0.0309 -0.1399 0.0657 0.0825 104. (0.00049) RY*( 3) C 15 s( 48.08%)p 0.94( 45.43%)d 0.13( 6.49%) -0.0000 -0.0087 0.6932 0.0129 0.0090 -0.2646 -0.0211 0.5873 0.0002 -0.1973 -0.2288 -0.0915 0.0569 0.0293 0.0085 105. (0.00026) RY*( 4) C 15 s( 17.95%)p 2.46( 44.11%)d 2.11( 37.94%) 0.0000 0.0115 0.4110 0.1021 0.0104 0.1295 0.0197 -0.6477 0.0037 0.0656 -0.5657 -0.1891 -0.1088 0.0098 0.1081 106. (0.00011) RY*( 5) C 15 s( 32.66%)p 0.37( 12.04%)d 1.69( 55.30%) -0.0000 0.0059 0.5038 0.2697 -0.0108 0.2315 -0.0087 -0.2345 -0.0092 0.1075 0.6347 0.0424 0.3409 -0.0495 -0.1724 107. (0.00001) RY*( 6) C 15 s( 2.99%)p 2.49( 7.45%)d29.98( 89.56%) 108. (0.00001) RY*( 7) C 15 s( 1.32%)p 1.80( 2.38%)d72.87( 96.30%) 109. (0.00001) RY*( 8) C 15 s( 0.09%)p13.73( 1.22%)d99.99( 98.69%) 110. (0.00001) RY*( 9) C 15 s( 1.89%)p 0.37( 0.69%)d51.58( 97.42%) 111. (0.00000) RY*(10) C 15 s( 93.60%)p 0.02( 2.18%)d 0.05( 4.22%) 112. (0.00095) RY*( 1) H 16 s(100.00%) -0.0013 1.0000 113. (0.00113) RY*( 1) H 17 s(100.00%) -0.0009 1.0000 114. (0.00137) RY*( 1) H 18 s(100.00%) -0.0017 1.0000 115. (0.00146) RY*( 1)Br 19 s( 4.46%)p 8.14( 36.35%)d13.26( 59.19%) -0.0000 0.0000 0.0000 0.0057 0.2111 0.0018 -0.0074 -0.0005 -0.0000 0.0000 0.0200 0.0017 -0.0000 0.0000 0.0146 -0.5322 0.0000 0.0000 0.0053 0.2821 0.0000 -0.3352 0.0000 0.3652 0.0000 0.0411 0.0000 0.4817 0.0000 0.3352 116. (0.00128) RY*( 2)Br 19 s( 0.02%)p99.99( 35.86%)d99.99( 64.13%) -0.0000 0.0000 0.0000 -0.0003 0.0080 0.0095 -0.0002 0.0001 -0.0000 0.0000 -0.0004 0.3007 -0.0000 0.0000 0.0007 -0.2371 -0.0000 0.0000 0.0008 -0.4604 -0.0000 -0.0440 0.0000 -0.4524 0.0000 -0.2925 -0.0000 0.5267 -0.0000 -0.2679 117. (0.00072) RY*( 3)Br 19 s( 24.51%)p 2.24( 54.93%)d 0.84( 20.56%) -0.0000 0.0000 0.0000 0.0162 0.4794 0.1226 -0.0010 0.0000 -0.0000 0.0000 0.0559 -0.6263 -0.0000 0.0000 0.0369 -0.2673 0.0000 0.0000 0.0162 -0.2843 0.0000 -0.2329 0.0000 -0.2603 0.0000 -0.0210 0.0000 -0.2875 0.0000 -0.0236 118. (0.00016) RY*( 4)Br 19 s( 0.44%)p11.54( 5.07%)d99.99( 94.49%) 0.0000 -0.0000 -0.0000 -0.0018 -0.0248 0.0424 0.0430 -0.0110 0.0000 -0.0000 -0.0049 0.1296 0.0000 -0.0000 -0.0053 -0.0423 0.0000 -0.0000 -0.0020 0.1790 -0.0000 -0.3457 -0.0000 -0.2432 -0.0000 0.7647 -0.0000 0.0339 -0.0000 -0.4246 119. (0.00009) RY*( 5)Br 19 s( 8.15%)p 2.24( 18.28%)d 9.02( 73.57%) 120. (0.00005) RY*( 6)Br 19 s( 5.99%)p 2.13( 12.74%)d13.58( 81.27%) 121. (0.00002) RY*( 7)Br 19 s( 62.37%)p 0.23( 14.49%)d 0.37( 23.14%) 122. (0.00001) RY*( 8)Br 19 s( 2.78%)p20.87( 58.09%)d14.06( 39.13%) 123. (0.00000) RY*( 9)Br 19 s( 99.54%)p 0.00( 0.11%)d 0.00( 0.34%) 124. (0.00001) RY*(10)Br 19 s( 2.78%)p21.49( 59.63%)d13.55( 37.59%) 125. (0.00001) RY*(11)Br 19 s( 88.84%)p 0.05( 4.85%)d 0.07( 6.31%) 126. (0.00000) RY*(12)Br 19 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 127. (0.00210) RY*( 1) H 20 s(100.00%) -0.0046 1.0000 128. (0.03288) BD*( 1) C 1 - C 2 ( 48.97%) 0.6998* C 1 s( 31.14%)p 2.21( 68.82%)d 0.00( 0.04%) -0.0002 -0.5579 0.0090 -0.0010 -0.6035 -0.0036 0.2087 0.0034 0.5295 0.0072 0.0068 0.0166 -0.0052 -0.0090 -0.0014 ( 51.03%) -0.7144* C 2 s( 25.80%)p 2.87( 74.15%)d 0.00( 0.05%) -0.0001 -0.5079 0.0090 -0.0006 0.6635 0.0119 -0.1695 0.0025 -0.5219 0.0036 0.0069 0.0177 -0.0053 -0.0107 -0.0013 129. (0.01359) BD*( 1) C 1 - C 15 ( 48.58%) 0.6970* C 1 s( 30.19%)p 2.31( 69.77%)d 0.00( 0.05%) -0.0001 -0.5491 0.0183 -0.0003 0.2735 0.0122 -0.7877 -0.0146 0.0438 -0.0112 0.0114 -0.0009 0.0010 0.0146 0.0106 ( 51.42%) -0.7171* C 15 s( 27.86%)p 2.59( 72.09%)d 0.00( 0.05%) -0.0003 -0.5277 0.0129 -0.0021 -0.2456 0.0044 0.8125 0.0122 -0.0147 -0.0082 0.0103 -0.0002 0.0008 0.0151 0.0109 130. (0.04699) BD*( 1) C 1 -Br 19 ( 54.98%) 0.7415* C 1 s( 13.45%)p 6.42( 86.42%)d 0.01( 0.13%) 0.0000 0.3655 0.0305 -0.0019 -0.7298 0.0253 -0.5209 0.0175 -0.2426 0.0202 0.0275 0.0111 0.0081 0.0099 -0.0155 ( 45.02%) -0.6710*Br 19 s( 11.74%)p 7.50( 88.04%)d 0.02( 0.23%) 0.0000 0.0001 -0.0001 0.3401 -0.0412 0.0003 -0.0000 -0.0000 -0.0000 0.0001 0.7540 0.0371 -0.0000 0.0001 0.5124 0.0270 0.0000 0.0000 0.2168 0.0127 0.0000 0.0367 0.0000 0.0151 0.0000 0.0103 0.0000 0.0141 0.0000 -0.0200 131. (0.02028) BD*( 1) C 1 - H 20 ( 36.81%) 0.6067* C 1 s( 25.33%)p 2.94( 74.59%)d 0.00( 0.08%) 0.0002 -0.5033 -0.0041 0.0000 -0.1603 0.0091 0.2500 0.0012 -0.8109 -0.0065 0.0030 -0.0080 0.0132 0.0015 -0.0236 ( 63.19%) -0.7949* H 20 s(100.00%) -1.0000 -0.0046 132. (0.01848) BD*( 1) C 2 - H 3 ( 37.29%) 0.6106* C 2 s( 22.00%)p 3.54( 77.93%)d 0.00( 0.07%) -0.0002 0.4688 0.0146 -0.0014 -0.2261 0.0089 0.2370 -0.0085 -0.8196 0.0105 -0.0037 0.0117 -0.0128 0.0003 0.0203 ( 62.71%) -0.7919* H 3 s(100.00%) 1.0000 0.0039 133. (0.02130) BD*( 1) C 2 - C 4 ( 48.70%) 0.6979* C 2 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.04%) -0.0001 -0.5185 0.0044 -0.0008 -0.1865 0.0029 0.8339 -0.0023 -0.0034 0.0234 0.0071 -0.0004 0.0010 0.0152 0.0098 ( 51.30%) -0.7162* C 4 s( 27.00%)p 2.70( 72.95%)d 0.00( 0.04%) -0.0003 -0.5196 0.0045 -0.0017 0.1930 0.0010 -0.8291 -0.0026 -0.0676 0.0201 0.0076 0.0009 -0.0025 0.0160 0.0103 134. (0.01754) BD*( 1) C 2 - C 11 ( 49.28%) 0.7020* C 2 s( 25.32%)p 2.95( 74.63%)d 0.00( 0.04%) 0.0001 -0.5032 0.0062 -0.0005 -0.6876 -0.0093 -0.4679 -0.0078 -0.2329 0.0145 -0.0159 -0.0083 -0.0067 -0.0045 0.0070 ( 50.72%) -0.7122* C 11 s( 28.07%)p 2.56( 71.90%)d 0.00( 0.04%) -0.0005 -0.5297 0.0040 -0.0027 0.6859 -0.0012 0.4540 -0.0020 0.2055 0.0118 -0.0149 -0.0061 -0.0043 -0.0066 0.0083 135. (0.00946) BD*( 1) C 4 - C 5 ( 49.81%) 0.7057* C 4 s( 26.80%)p 2.73( 73.16%)d 0.00( 0.04%) -0.0001 -0.5175 0.0129 -0.0012 -0.1643 -0.0065 0.3481 0.0221 -0.7635 -0.0054 0.0027 -0.0060 0.0127 0.0017 -0.0136 ( 50.19%) -0.7085* C 5 s( 28.08%)p 2.56( 71.88%)d 0.00( 0.04%) -0.0002 -0.5299 0.0087 -0.0023 0.1555 -0.0018 -0.3818 0.0088 0.7407 0.0113 0.0031 -0.0054 0.0133 0.0032 -0.0123 136. (0.01241) BD*( 1) C 4 - H 9 ( 38.30%) 0.6189* C 4 s( 22.77%)p 3.39( 77.16%)d 0.00( 0.07%) 0.0001 -0.4772 -0.0072 0.0012 -0.7037 0.0154 0.0929 0.0123 0.5171 0.0033 0.0033 0.0216 -0.0026 -0.0146 -0.0009 ( 61.70%) -0.7855* H 9 s(100.00%) -1.0000 -0.0019 137. (0.01438) BD*( 1) C 4 - H 10 ( 37.39%) 0.6115* C 4 s( 23.40%)p 3.27( 76.53%)d 0.00( 0.07%) -0.0001 0.4837 0.0068 -0.0012 -0.6627 0.0172 -0.4264 -0.0030 -0.3795 -0.0067 0.0167 0.0147 0.0096 0.0078 -0.0052 ( 62.61%) -0.7912* H 10 s(100.00%) 1.0000 0.0029 138. (0.00807) BD*( 1) C 5 - H 6 ( 38.80%) 0.6229* C 5 s( 23.94%)p 3.17( 75.99%)d 0.00( 0.06%) -0.0000 -0.4893 -0.0031 0.0006 -0.6381 -0.0016 -0.4115 0.0123 -0.4279 -0.0103 -0.0147 -0.0161 -0.0104 -0.0071 0.0034 ( 61.20%) -0.7823* H 6 s(100.00%) -1.0000 -0.0009 139. (0.00488) BD*( 1) C 5 - H 7 ( 38.12%) 0.6174* C 5 s( 23.94%)p 3.18( 76.00%)d 0.00( 0.06%) -0.0000 0.4892 0.0003 -0.0007 0.2442 -0.0006 -0.8270 0.0047 -0.1279 0.0120 -0.0113 -0.0018 0.0060 -0.0175 -0.0122 ( 61.88%) -0.7866* H 7 s(100.00%) 1.0000 0.0002 140. (0.00867) BD*( 1) C 5 - H 8 ( 38.41%) 0.6197* C 5 s( 24.01%)p 3.16( 75.92%)d 0.00( 0.06%) 0.0000 0.4900 0.0038 -0.0006 -0.7128 0.0073 0.0017 -0.0119 0.5008 0.0085 0.0001 -0.0208 0.0002 0.0143 -0.0001 ( 61.59%) -0.7848* H 8 s(100.00%) 1.0000 0.0014 141. (0.00572) BD*( 1) C 11 - H 12 ( 38.04%) 0.6168* C 11 s( 23.77%)p 3.20( 76.16%)d 0.00( 0.06%) 0.0001 -0.4876 0.0001 0.0008 -0.6796 -0.0052 0.2343 -0.0135 0.4946 -0.0076 0.0093 0.0192 -0.0062 -0.0115 0.0003 ( 61.96%) -0.7872* H 12 s(100.00%) -1.0000 -0.0007 142. (0.00558) BD*( 1) C 11 - H 13 ( 38.29%) 0.6188* C 11 s( 24.29%)p 3.11( 75.65%)d 0.00( 0.06%) 0.0000 -0.4928 0.0002 0.0006 0.1463 -0.0170 -0.8491 -0.0010 0.1177 -0.0011 0.0070 -0.0005 0.0054 0.0206 0.0116 ( 61.71%) -0.7855* H 13 s(100.00%) -1.0000 -0.0003 143. (0.00825) BD*( 1) C 11 - H 14 ( 38.51%) 0.6205* C 11 s( 23.82%)p 3.20( 76.12%)d 0.00( 0.06%) 0.0000 -0.4880 -0.0027 0.0008 -0.2129 -0.0162 0.1308 -0.0107 -0.8357 -0.0004 0.0019 -0.0105 0.0059 -0.0010 -0.0222 ( 61.49%) -0.7842* H 14 s(100.00%) -1.0000 -0.0012 144. (0.01120) BD*( 1) C 15 - H 16 ( 38.19%) 0.6180* C 15 s( 23.88%)p 3.19( 76.06%)d 0.00( 0.06%) 0.0001 -0.4886 -0.0034 0.0006 -0.6367 0.0132 -0.5148 -0.0137 -0.2996 0.0006 -0.0182 -0.0117 -0.0085 -0.0059 0.0081 ( 61.81%) -0.7862* H 16 s(100.00%) -1.0000 -0.0013 145. (0.00547) BD*( 1) C 15 - H 17 ( 37.41%) 0.6116* C 15 s( 24.33%)p 3.11( 75.61%)d 0.00( 0.06%) -0.0000 0.4933 0.0019 -0.0005 -0.7050 0.0046 0.1156 0.0135 0.4953 -0.0087 -0.0034 -0.0200 0.0031 0.0133 0.0006 ( 62.59%) -0.7911* H 17 s(100.00%) 1.0000 0.0009 146. (0.00828) BD*( 1) C 15 - H 18 ( 37.86%) 0.6153* C 15 s( 23.91%)p 3.18( 76.02%)d 0.00( 0.06%) 0.0000 -0.4890 -0.0042 0.0006 0.1902 0.0078 -0.2450 -0.0149 0.8147 -0.0088 0.0019 -0.0081 0.0105 0.0009 -0.0208 ( 62.14%) -0.7883* H 18 s(100.00%) -1.0000 -0.0017 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 127.1 343.7 129.9 340.7 3.6 53.3 166.1 2.0 2. BD ( 1) C 1 - C 15 91.4 107.4 92.2 109.6 2.3 88.5 286.3 1.1 3. BD ( 1) C 1 -Br 19 103.3 215.1 104.4 215.5 1.2 -- -- -- 4. BD ( 1) C 1 - H 20 20.1 305.2 19.7 301.0 1.5 -- -- -- 5. BD ( 1) C 2 - H 3 157.7 134.8 158.7 133.6 1.2 -- -- -- 6. BD ( 1) C 2 - C 4 91.9 282.9 -- -- -- 86.8 103.1 1.3 19. BD ( 1) C 15 - H 18 159.0 128.3 157.9 127.3 1.1 -- -- -- 41. LP ( 2)Br 19 -- -- 24.6 268.8 -- -- -- -- 42. LP ( 3)Br 19 -- -- 109.6 308.2 -- -- -- -- 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 - C 2 / 64. RY*( 1) C 4 0.74 1.65 0.031 1. BD ( 1) C 1 - C 2 / 89. RY*( 1) C 11 0.60 1.52 0.027 1. BD ( 1) C 1 - C 2 /102. RY*( 1) C 15 0.98 1.47 0.034 1. BD ( 1) C 1 - C 2 /129. BD*( 1) C 1 - C 15 0.78 0.99 0.025 1. BD ( 1) C 1 - C 2 /131. BD*( 1) C 1 - H 20 0.66 1.08 0.024 1. BD ( 1) C 1 - C 2 /132. BD*( 1) C 2 - H 3 0.70 1.07 0.024 1. BD ( 1) C 1 - C 2 /133. BD*( 1) C 2 - C 4 0.78 1.00 0.025 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 2 - C 11 0.51 0.98 0.020 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 4 - H 9 1.06 1.07 0.030 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 11 - H 12 1.33 1.07 0.034 1. BD ( 1) C 1 - C 2 /145. BD*( 1) C 15 - H 17 1.19 1.07 0.032 2. BD ( 1) C 1 - C 15 / 53. RY*( 1) C 2 0.70 1.73 0.031 2. BD ( 1) C 1 - C 15 / 54. RY*( 2) C 2 0.65 1.44 0.027 2. BD ( 1) C 1 - C 15 /128. BD*( 1) C 1 - C 2 0.99 0.99 0.028 2. BD ( 1) C 1 - C 15 /131. BD*( 1) C 1 - H 20 0.62 1.09 0.023 2. BD ( 1) C 1 - C 15 /133. BD*( 1) C 2 - C 4 1.93 1.01 0.040 2. BD ( 1) C 1 - C 15 /144. BD*( 1) C 15 - H 16 0.52 1.07 0.021 2. BD ( 1) C 1 - C 15 /145. BD*( 1) C 15 - H 17 0.62 1.08 0.023 2. BD ( 1) C 1 - C 15 /146. BD*( 1) C 15 - H 18 0.53 1.08 0.021 3. BD ( 1) C 1 -Br 19 /103. RY*( 2) C 15 0.83 1.30 0.029 3. BD ( 1) C 1 -Br 19 /134. BD*( 1) C 2 - C 11 2.72 0.91 0.045 3. BD ( 1) C 1 -Br 19 /144. BD*( 1) C 15 - H 16 2.71 0.99 0.046 4. BD ( 1) C 1 - H 20 / 53. RY*( 1) C 2 0.65 1.63 0.029 4. BD ( 1) C 1 - H 20 /130. BD*( 1) C 1 -Br 19 0.75 0.57 0.019 4. BD ( 1) C 1 - H 20 /132. BD*( 1) C 2 - H 3 2.33 0.98 0.043 4. BD ( 1) C 1 - H 20 /146. BD*( 1) C 15 - H 18 2.59 0.97 0.045 5. BD ( 1) C 2 - H 3 / 44. RY*( 2) C 1 0.74 1.44 0.029 5. BD ( 1) C 2 - H 3 / 65. RY*( 2) C 4 0.62 1.35 0.026 5. BD ( 1) C 2 - H 3 /131. BD*( 1) C 1 - H 20 2.89 0.94 0.047 5. BD ( 1) C 2 - H 3 /135. BD*( 1) C 4 - C 5 3.61 0.88 0.050 5. BD ( 1) C 2 - H 3 /143. BD*( 1) C 11 - H 14 2.85 0.93 0.046 6. BD ( 1) C 2 - C 4 / 43. RY*( 1) C 1 0.53 1.39 0.024 6. BD ( 1) C 2 - C 4 / 74. RY*( 1) C 5 0.77 1.48 0.030 6. BD ( 1) C 2 - C 4 / 89. RY*( 1) C 11 0.57 1.49 0.026 6. BD ( 1) C 2 - C 4 /128. BD*( 1) C 1 - C 2 0.86 0.94 0.025 6. BD ( 1) C 2 - C 4 /129. BD*( 1) C 1 - C 15 2.01 0.95 0.039 6. BD ( 1) C 2 - C 4 /132. BD*( 1) C 2 - H 3 0.58 1.03 0.022 6. BD ( 1) C 2 - C 4 /134. BD*( 1) C 2 - C 11 0.75 0.95 0.024 6. BD ( 1) C 2 - C 4 /135. BD*( 1) C 4 - C 5 0.58 0.97 0.021 6. BD ( 1) C 2 - C 4 /137. BD*( 1) C 4 - H 10 0.57 1.05 0.022 6. BD ( 1) C 2 - C 4 /139. BD*( 1) C 5 - H 7 1.26 1.04 0.032 6. BD ( 1) C 2 - C 4 /142. BD*( 1) C 11 - H 13 1.61 1.03 0.037 7. BD ( 1) C 2 - C 11 / 64. RY*( 1) C 4 0.79 1.62 0.032 7. BD ( 1) C 2 - C 11 /128. BD*( 1) C 1 - C 2 0.79 0.95 0.025 7. BD ( 1) C 2 - C 11 /130. BD*( 1) C 1 -Br 19 4.19 0.63 0.046 7. BD ( 1) C 2 - C 11 /132. BD*( 1) C 2 - H 3 0.56 1.04 0.022 7. BD ( 1) C 2 - C 11 /133. BD*( 1) C 2 - C 4 0.68 0.97 0.023 7. BD ( 1) C 2 - C 11 /137. BD*( 1) C 4 - H 10 1.41 1.06 0.035 7. BD ( 1) C 2 - C 11 /142. BD*( 1) C 11 - H 13 0.54 1.04 0.021 8. BD ( 1) C 4 - C 5 /132. BD*( 1) C 2 - H 3 1.29 1.03 0.033 8. BD ( 1) C 4 - C 5 /133. BD*( 1) C 2 - C 4 0.62 0.96 0.022 8. BD ( 1) C 4 - C 5 /136. BD*( 1) C 4 - H 9 0.56 1.04 0.021 8. BD ( 1) C 4 - C 5 /137. BD*( 1) C 4 - H 10 0.55 1.05 0.021 8. BD ( 1) C 4 - C 5 /139. BD*( 1) C 5 - H 7 0.56 1.04 0.022 9. BD ( 1) C 4 - H 9 / 75. RY*( 2) C 5 0.60 1.48 0.027 9. BD ( 1) C 4 - H 9 /128. BD*( 1) C 1 - C 2 3.90 0.84 0.051 9. BD ( 1) C 4 - H 9 /140. BD*( 1) C 5 - H 8 2.76 0.94 0.046 10. BD ( 1) C 4 - H 10 / 75. RY*( 2) C 5 0.52 1.48 0.025 10. BD ( 1) C 4 - H 10 /134. BD*( 1) C 2 - C 11 3.26 0.84 0.047 10. BD ( 1) C 4 - H 10 /138. BD*( 1) C 5 - H 6 3.00 0.93 0.047 11. BD ( 1) C 5 - H 6 / 64. RY*( 1) C 4 0.55 1.52 0.026 11. BD ( 1) C 5 - H 6 /137. BD*( 1) C 4 - H 10 2.30 0.96 0.042 12. BD ( 1) C 5 - H 7 /133. BD*( 1) C 2 - C 4 3.69 0.87 0.051 13. BD ( 1) C 5 - H 8 / 64. RY*( 1) C 4 0.53 1.52 0.025 13. BD ( 1) C 5 - H 8 /136. BD*( 1) C 4 - H 9 2.56 0.94 0.044 14. BD ( 1) C 11 - H 12 /128. BD*( 1) C 1 - C 2 3.20 0.86 0.047 15. BD ( 1) C 11 - H 13 / 53. RY*( 1) C 2 0.55 1.61 0.026 15. BD ( 1) C 11 - H 13 /133. BD*( 1) C 2 - C 4 2.65 0.88 0.043 16. BD ( 1) C 11 - H 14 / 54. RY*( 2) C 2 0.52 1.31 0.023 16. BD ( 1) C 11 - H 14 /132. BD*( 1) C 2 - H 3 2.23 0.95 0.041 17. BD ( 1) C 15 - H 16 / 44. RY*( 2) C 1 0.61 1.47 0.027 17. BD ( 1) C 15 - H 16 /130. BD*( 1) C 1 -Br 19 5.26 0.55 0.048 18. BD ( 1) C 15 - H 17 /128. BD*( 1) C 1 - C 2 3.39 0.86 0.049 19. BD ( 1) C 15 - H 18 / 43. RY*( 1) C 1 0.65 1.31 0.026 19. BD ( 1) C 15 - H 18 /131. BD*( 1) C 1 - H 20 2.65 0.96 0.045 20. CR ( 1) C 1 / 55. RY*( 3) C 2 1.48 10.99 0.114 20. CR ( 1) C 1 /104. RY*( 3) C 15 1.00 11.13 0.094 20. CR ( 1) C 1 /127. RY*( 1) H 20 0.52 10.77 0.067 20. CR ( 1) C 1 /130. BD*( 1) C 1 -Br 19 1.96 10.17 0.127 21. CR ( 1) C 2 / 44. RY*( 2) C 1 0.54 11.02 0.069 21. CR ( 1) C 2 / 45. RY*( 3) C 1 1.03 10.87 0.095 21. CR ( 1) C 2 / 66. RY*( 3) C 4 0.85 10.86 0.086 21. CR ( 1) C 2 / 91. RY*( 3) C 11 0.65 11.15 0.076 22. CR ( 1) C 4 / 54. RY*( 2) C 2 0.73 10.86 0.080 22. CR ( 1) C 4 / 76. RY*( 3) C 5 1.09 10.77 0.097 23. CR ( 1) C 5 / 65. RY*( 2) C 4 0.67 10.91 0.076 23. CR ( 1) C 5 / 66. RY*( 3) C 4 0.74 10.85 0.080 24. CR ( 1) C 11 / 54. RY*( 2) C 2 1.32 10.87 0.107 25. CR ( 1) C 15 / 43. RY*( 1) C 1 1.74 10.86 0.123 40. LP ( 1)Br 19 / 44. RY*( 2) C 1 1.06 1.88 0.040 41. LP ( 2)Br 19 / 45. RY*( 3) C 1 0.73 1.09 0.025 41. LP ( 2)Br 19 /128. BD*( 1) C 1 - C 2 0.74 0.64 0.019 41. LP ( 2)Br 19 /129. BD*( 1) C 1 - C 15 0.54 0.65 0.017 41. LP ( 2)Br 19 /131. BD*( 1) C 1 - H 20 1.84 0.74 0.033 42. LP ( 3)Br 19 /128. BD*( 1) C 1 - C 2 1.71 0.64 0.029 42. LP ( 3)Br 19 /129. BD*( 1) C 1 - C 15 1.42 0.65 0.027 42. LP ( 3)Br 19 /137. BD*( 1) C 4 - H 10 1.01 0.74 0.024 42. LP ( 3)Br 19 /144. BD*( 1) C 15 - H 16 0.85 0.71 0.022 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H13Br) 1. BD ( 1) C 1 - C 2 1.98141 -0.61790 141(v),145(v),136(v),102(v) 129(g),133(g),64(v),132(g) 131(g),89(v),134(g) 2. BD ( 1) C 1 - C 15 1.99013 -0.62891 133(v),128(g),53(v),54(v) 131(g),145(g),146(g),144(g) 3. BD ( 1) C 1 -Br 19 1.98275 -0.54551 134(v),144(v),103(v) 4. BD ( 1) C 1 - H 20 1.98110 -0.52415 146(v),132(v),130(g),53(v) 5. BD ( 1) C 2 - H 3 1.97161 -0.48246 135(v),131(v),143(v),44(v) 65(v) 6. BD ( 1) C 2 - C 4 1.97872 -0.57908 129(v),142(v),139(v),128(g) 74(v),134(g),132(g),135(g) 89(v),137(g),43(v) 7. BD ( 1) C 2 - C 11 1.97274 -0.58470 130(v),137(v),128(g),64(v) 133(g),132(g),142(g) 8. BD ( 1) C 4 - C 5 1.99185 -0.58187 132(v),133(g),139(g),136(g) 137(g) 9. BD ( 1) C 4 - H 9 1.98062 -0.47975 128(v),140(v),75(v) 10. BD ( 1) C 4 - H 10 1.98045 -0.47787 134(v),138(v),75(v) 11. BD ( 1) C 5 - H 6 1.99159 -0.48989 137(v),64(v) 12. BD ( 1) C 5 - H 7 1.98874 -0.48571 133(v) 13. BD ( 1) C 5 - H 8 1.99055 -0.48739 136(v),64(v) 14. BD ( 1) C 11 - H 12 1.98761 -0.49618 128(v) 15. BD ( 1) C 11 - H 13 1.99059 -0.50053 133(v),53(v) 16. BD ( 1) C 11 - H 14 1.99106 -0.49951 132(v),54(v) 17. BD ( 1) C 15 - H 16 1.97724 -0.50459 130(v),44(v) 18. BD ( 1) C 15 - H 17 1.98853 -0.50147 128(v) 19. BD ( 1) C 15 - H 18 1.99002 -0.50139 131(v),43(v) 20. CR ( 1) C 1 1.99905 -10.11786 130(g),55(v),104(v),127(v) 21. CR ( 1) C 2 1.99914 -10.05805 45(v),66(v),91(v),44(v) 22. CR ( 1) C 4 1.99932 -10.04350 76(v),54(v) 23. CR ( 1) C 5 1.99946 -10.04378 66(v),65(v) 24. CR ( 1) C 11 1.99942 -10.05223 54(v) 25. CR ( 1) C 15 1.99936 -10.05421 43(v) 26. CR ( 1)Br 19 2.00000 -476.69063 27. CR ( 2)Br 19 1.99997 -67.43792 28. CR ( 3)Br 19 1.99984 -8.83741 29. CR ( 4)Br 19 1.99999 -56.35308 30. CR ( 5)Br 19 1.99994 -6.51204 31. CR ( 6)Br 19 1.99999 -56.35193 32. CR ( 7)Br 19 1.99996 -6.50871 33. CR ( 8)Br 19 2.00000 -56.35118 34. CR ( 9)Br 19 1.99999 -6.50663 35. CR ( 10)Br 19 1.99986 -2.62311 36. CR ( 11)Br 19 1.99996 -2.62101 37. CR ( 12)Br 19 1.99998 -2.61768 38. CR ( 13)Br 19 1.99996 -2.62323 39. CR ( 14)Br 19 1.99995 -2.61802 40. LP ( 1)Br 19 1.99643 -0.91545 44(v) 41. LP ( 2)Br 19 1.98322 -0.27631 131(v),128(v),45(v),129(v) 42. LP ( 3)Br 19 1.97606 -0.27225 128(v),129(v),137(r),144(r) 43. RY*( 1) C 1 0.00484 0.80974 44. RY*( 2) C 1 0.00401 0.96201 45. RY*( 3) C 1 0.00354 0.81282 46. RY*( 4) C 1 0.00093 1.56644 47. RY*( 5) C 1 0.00045 1.96286 48. RY*( 6) C 1 0.00035 2.00599 49. RY*( 7) C 1 0.00025 2.02889 50. RY*( 8) C 1 0.00019 1.94859 51. RY*( 9) C 1 0.00005 1.94446 52. RY*( 10) C 1 0.00000 4.04368 53. RY*( 1) C 2 0.00468 1.10473 54. RY*( 2) C 2 0.00290 0.81490 55. RY*( 3) C 2 0.00165 0.86947 56. RY*( 4) C 2 0.00064 1.63670 57. RY*( 5) C 2 0.00043 2.07643 58. RY*( 6) C 2 0.00026 1.88303 59. RY*( 7) C 2 0.00019 2.17682 60. RY*( 8) C 2 0.00011 2.01056 61. RY*( 9) C 2 0.00004 2.49570 62. RY*( 10) C 2 0.00001 3.82233 63. RY*( 1) H 3 0.00238 0.66516 64. RY*( 1) C 4 0.00401 1.03331 65. RY*( 2) C 4 0.00197 0.86897 66. RY*( 3) C 4 0.00101 0.80354 67. RY*( 4) C 4 0.00063 1.51678 68. RY*( 5) C 4 0.00026 1.92394 69. RY*( 6) C 4 0.00012 2.15287 70. RY*( 7) C 4 0.00006 2.22058 71. RY*( 8) C 4 0.00002 2.52969 72. RY*( 9) C 4 0.00000 3.35876 73. RY*( 10) C 4 0.00001 2.03578 74. RY*( 1) C 5 0.00201 0.90333 75. RY*( 2) C 5 0.00139 1.00429 76. RY*( 3) C 5 0.00038 0.72907 77. RY*( 4) C 5 0.00018 1.50086 78. RY*( 5) C 5 0.00004 1.76904 79. RY*( 6) C 5 0.00000 1.88896 80. RY*( 7) C 5 0.00001 1.79628 81. RY*( 8) C 5 0.00000 4.07013 82. RY*( 9) C 5 0.00000 2.02935 83. RY*( 10) C 5 0.00000 2.04923 84. RY*( 1) H 6 0.00092 0.69003 85. RY*( 1) H 7 0.00075 0.65086 86. RY*( 1) H 8 0.00121 0.70422 87. RY*( 1) H 9 0.00143 0.67494 88. RY*( 1) H 10 0.00167 0.69290 89. RY*( 1) C 11 0.00234 0.90600 90. RY*( 2) C 11 0.00195 0.94693 91. RY*( 3) C 11 0.00057 1.09415 92. RY*( 4) C 11 0.00016 1.06792 93. RY*( 5) C 11 0.00004 1.85268 94. RY*( 6) C 11 0.00002 2.09938 95. RY*( 7) C 11 0.00001 1.81618 96. RY*( 8) C 11 0.00001 1.98036 97. RY*( 9) C 11 0.00000 4.02937 98. RY*( 10) C 11 0.00001 2.00695 99. RY*( 1) H 12 0.00085 0.65901 100. RY*( 1) H 13 0.00072 0.68658 101. RY*( 1) H 14 0.00103 0.68660 102. RY*( 1) C 15 0.00240 0.85635 103. RY*( 2) C 15 0.00207 0.75156 104. RY*( 3) C 15 0.00049 1.01585 105. RY*( 4) C 15 0.00026 1.31492 106. RY*( 5) C 15 0.00011 1.89333 107. RY*( 6) C 15 0.00001 1.78946 108. RY*( 7) C 15 0.00001 1.97849 109. RY*( 8) C 15 0.00001 2.06967 110. RY*( 9) C 15 0.00001 2.09682 111. RY*( 10) C 15 0.00000 3.87812 112. RY*( 1) H 16 0.00095 0.68965 113. RY*( 1) H 17 0.00113 0.64469 114. RY*( 1) H 18 0.00137 0.65582 115. RY*( 1)Br 19 0.00146 0.58833 116. RY*( 2)Br 19 0.00128 0.57365 117. RY*( 3)Br 19 0.00072 0.57400 118. RY*( 4)Br 19 0.00016 0.63828 119. RY*( 5)Br 19 0.00009 0.78511 120. RY*( 6)Br 19 0.00005 0.71376 121. RY*( 7)Br 19 0.00002 0.83853 122. RY*( 8)Br 19 0.00001 0.77395 123. RY*( 9)Br 19 0.00000 53.63697 124. RY*( 10)Br 19 0.00001 0.77347 125. RY*( 11)Br 19 0.00001 1.71686 126. RY*( 12)Br 19 0.00000 28.03822 127. RY*( 1) H 20 0.00210 0.65578 128. BD*( 1) C 1 - C 2 0.03288 0.36311 129. BD*( 1) C 1 - C 15 0.01359 0.37477 130. BD*( 1) C 1 -Br 19 0.04699 0.04848 131. BD*( 1) C 1 - H 20 0.02028 0.46186 132. BD*( 1) C 2 - H 3 0.01848 0.45235 133. BD*( 1) C 2 - C 4 0.02130 0.38084 134. BD*( 1) C 2 - C 11 0.01754 0.36665 135. BD*( 1) C 4 - C 5 0.00946 0.39259 136. BD*( 1) C 4 - H 9 0.01241 0.45583 137. BD*( 1) C 4 - H 10 0.01438 0.47045 138. BD*( 1) C 5 - H 6 0.00807 0.45589 139. BD*( 1) C 5 - H 7 0.00488 0.46129 140. BD*( 1) C 5 - H 8 0.00867 0.46010 141. BD*( 1) C 11 - H 12 0.00572 0.45146 142. BD*( 1) C 11 - H 13 0.00558 0.45387 143. BD*( 1) C 11 - H 14 0.00825 0.44386 144. BD*( 1) C 15 - H 16 0.01120 0.44099 145. BD*( 1) C 15 - H 17 0.00547 0.45580 146. BD*( 1) C 15 - H 18 0.00828 0.44625 ------------------------------- Total Lewis 83.65813 ( 99.5930%) Valence non-Lewis 0.27344 ( 0.3255%) Rydberg non-Lewis 0.06843 ( 0.0815%) ------------------------------- Total unit 1 84.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C6H13Br1\NCGRECO\12-Sep-2024\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\a nti-staggered\\0,1\C\C,1,1.537502407\H,2,1.099301527,1,107.0265939\C,2 ,1.547090279,1,114.1447761,3,-118.1159055,0\C,4,1.533757907,2,115.9100 803,1,-55.26381842,0\H,5,1.096304312,4,112.4680086,2,-55.98606142,0\H, 5,1.095670643,4,110.2421521,2,-175.7183255,0\H,5,1.095735982,4,111.207 8776,2,65.60224513,0\H,4,1.098180493,2,107.3704142,1,-177.870098,0\H,4 ,1.094698295,2,108.5754467,1,67.40310246,0\C,2,1.544565057,1,109.75844 86,3,116.4962345,0\H,11,1.095638705,2,109.8499438,1,176.4318334,0\H,11 ,1.093978471,2,112.1306841,1,-64.15934133,0\H,11,1.096536855,2,111.861 9073,1,57.06273481,0\C,1,1.523749096,2,115.2733686,3,-55.84260972,0\H, 15,1.096280449,1,110.2964453,2,-65.13851778,0\H,15,1.092962112,1,110.8 162363,2,175.3671442,0\H,15,1.09510981,1,111.00819,2,55.05610658,0\Br, 1,2.016429749,2,110.1642177,3,65.24169242,0\H,1,1.091849689,2,110.6594 309,3,177.8764314,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-2808.19068 57\RMSD=5.487e-09\Dipole=-0.3070088,0.7422239,0.3899802\Quadrupole=-0. 4770177,0.6669668,-0.189949,0.3852832,0.4453196,-0.9366602\PG=C01 [X(C 6H13Br1)]\\@ The archive entry for this job was punched. THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 47.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 12 13:36:25 2024.