Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/151902/Gau-26471.inp" -scrdir="/scratch/webmo-13362/151902/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26472. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 13-Aug-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------------- C8H11N dimethylaniline ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 N 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 C 6 B6 5 A5 1 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 10 B12 11 A11 6 D10 0 H 9 B13 10 A12 11 D11 0 H 8 B14 7 A13 6 D12 0 H 7 B15 8 A14 9 D13 0 C 5 B16 6 A15 7 D14 0 H 17 B17 5 A16 6 D15 0 H 17 B18 18 A17 5 D16 0 H 17 B19 18 A18 19 D17 0 Variables: B1 1.09638 B2 1.09213 B3 1.10274 B4 1.45239 B5 1.39399 B6 1.4135 B7 1.39279 B8 1.39513 B9 1.39513 B10 1.4135 B11 1.08351 B12 1.08748 B13 1.08599 B14 1.08748 B15 1.08351 B16 1.45239 B17 1.09638 B18 1.10274 B19 1.09213 A1 107.39301 A2 107.91234 A3 110.9464 A4 119.0995 A5 121.30877 A6 120.92136 A7 121.18628 A8 118.39436 A9 117.38001 A10 120.35685 A11 118.77602 A12 120.80228 A13 118.77602 A14 118.72179 A15 119.0995 A16 110.9464 A17 107.91234 A18 107.39301 D1 -116.48827 D2 119.1019 D3 61.13819 D4 168.75115 D5 178.30626 D6 0.47514 D7 0.22096 D8 -1.13208 D9 -178.85565 D10 179.83987 D11 -179.84636 D12 -179.83987 D13 -179.51279 D14 11.8326 D15 -61.13819 D16 -124.40984 D17 -116.48827 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.096378 3 1 0 1.042191 0.000000 -0.326463 4 1 0 -0.467999 0.939143 -0.339162 5 7 0 -0.659707 -1.185167 -0.519220 6 6 0 -2.001939 -1.403200 -0.212488 7 6 0 -2.753635 -2.401387 -0.873218 8 6 0 -4.084469 -2.635910 -0.535959 9 6 0 -4.720890 -1.888852 0.455635 10 6 0 -3.993007 -0.891103 1.104533 11 6 0 -2.661460 -0.643001 0.780042 12 1 0 -2.136392 0.146961 1.303736 13 1 0 -4.465287 -0.286835 1.875519 14 1 0 -5.759599 -2.075343 0.711896 15 1 0 -4.629231 -3.414340 -1.065004 16 1 0 -2.301352 -2.999919 -1.655005 17 6 0 -0.094904 -1.810442 -1.702203 18 1 0 -0.152183 -2.903147 -1.633201 19 1 0 -0.596005 -1.502783 -2.635095 20 1 0 0.961307 -1.542984 -1.777198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096378 0.000000 3 H 1.092126 1.763700 0.000000 4 H 1.102744 1.778142 1.778433 0.000000 5 N 1.452385 2.109500 2.082842 2.140529 0.000000 6 C 2.453952 2.773060 3.353906 2.802782 1.393990 7 C 3.756551 4.150719 4.524809 4.082706 2.447252 8 C 4.890620 5.127907 5.768410 5.089065 3.719400 9 C 5.105112 5.124950 6.114944 5.168785 4.235413 10 C 4.237707 4.091238 5.309899 4.226077 3.719400 11 C 2.846978 2.756246 3.918524 2.926955 2.447252 12 H 2.507089 2.151457 3.575267 2.471882 2.697838 13 H 4.851663 4.541820 5.938292 4.731400 4.585217 14 H 6.163345 6.134155 7.186764 6.180039 5.321369 15 H 5.849934 6.144841 6.660945 6.065930 4.585217 16 H 4.127321 4.676093 4.684422 4.539695 2.697838 17 C 2.486806 3.334481 2.542311 3.091489 1.452385 18 H 3.334481 3.987734 3.400346 4.066629 2.109500 19 H 3.091489 4.066629 3.204969 3.354206 2.140529 20 H 2.542311 3.400346 2.119428 3.204969 2.082842 6 7 8 9 10 6 C 0.000000 7 C 1.413502 0.000000 8 C 2.441545 1.392790 0.000000 9 C 2.841644 2.428710 1.395129 0.000000 10 C 2.441545 2.780018 2.396650 1.395129 0.000000 11 C 1.413502 2.415302 2.780018 2.428710 1.392790 12 H 2.172559 3.407960 3.863140 3.397563 2.136416 13 H 3.416743 3.867381 3.387979 2.155890 1.087478 14 H 3.927630 3.413900 2.162739 1.085986 2.162739 15 H 3.416743 2.140261 1.087478 2.155890 3.387979 16 H 2.172559 1.083509 2.136416 3.397563 3.863140 17 C 2.453952 2.846978 4.237707 5.105112 4.890620 18 H 2.773060 2.756246 4.091238 5.124950 5.127907 19 H 2.802782 2.926955 4.226077 5.168785 5.089065 20 H 3.353906 3.918524 5.309899 6.114944 5.768410 11 12 13 14 15 11 C 0.000000 12 H 1.083509 0.000000 13 H 2.140261 2.436979 0.000000 14 H 3.413900 4.291449 2.495600 0.000000 15 H 3.867381 4.950560 4.295910 2.495600 0.000000 16 H 3.407960 4.322524 4.950560 4.291449 2.436979 17 C 3.756551 4.127321 5.849934 6.163345 4.851663 18 H 4.150719 4.676093 6.144841 6.134155 4.541820 19 H 4.082706 4.539695 6.065930 6.180039 4.731400 20 H 4.524809 4.684422 6.660945 7.186764 5.938292 16 17 18 19 20 16 H 0.000000 17 C 2.507089 0.000000 18 H 2.151457 1.096378 0.000000 19 H 2.471882 1.102744 1.778142 0.000000 20 H 3.575267 1.092126 1.763700 1.778433 0.000000 Stoichiometry C8H11N Framework group CS[SG(C2HN),X(C6H10)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036075 2.294628 1.243403 2 1 0 0.707263 2.000864 1.993867 3 1 0 0.090372 3.363744 1.059714 4 1 0 -1.037294 2.134913 1.677103 5 7 0 0.167976 1.572316 0.000000 6 6 0 0.070827 0.181715 0.000000 7 6 0 0.025774 -0.551454 -1.207651 8 6 0 -0.036075 -1.942839 -1.198325 9 6 0 -0.065446 -2.656660 0.000000 10 6 0 -0.036075 -1.942839 1.198325 11 6 0 0.025774 -0.551454 1.207651 12 1 0 0.038667 -0.037205 2.161262 13 1 0 -0.066721 -2.471868 2.147955 14 1 0 -0.116185 -3.741460 0.000000 15 1 0 -0.066721 -2.471868 -2.147955 16 1 0 0.038667 -0.037205 -2.161262 17 6 0 -0.036075 2.294628 -1.243403 18 1 0 0.707263 2.000864 -1.993867 19 1 0 -1.037294 2.134913 -1.677103 20 1 0 0.090372 3.363744 -1.059714 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4861227 1.2208986 0.9164794 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 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 **** 5 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 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 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 90 symmetry adapted cartesian basis functions of A' symmetry. There are 67 symmetry adapted cartesian basis functions of A" symmetry. There are 90 symmetry adapted basis functions of A' symmetry. There are 67 symmetry adapted basis functions of A" symmetry. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4238919456 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 157 RedAO= T EigKep= 3.90D-04 NBF= 90 67 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 90 67 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=115539763. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -366.215195175 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0100 ********************************************************************** 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') Virtual (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.34692 -10.21814 -10.21431 -10.21430 -10.17700 Alpha occ. eigenvalues -- -10.17698 -10.17216 -10.17216 -10.16746 -0.93994 Alpha occ. eigenvalues -- -0.82936 -0.73830 -0.73467 -0.71421 -0.65185 Alpha occ. eigenvalues -- -0.58965 -0.56680 -0.52131 -0.47109 -0.46713 Alpha occ. eigenvalues -- -0.45941 -0.43998 -0.41219 -0.41017 -0.40231 Alpha occ. eigenvalues -- -0.39089 -0.37751 -0.35385 -0.34515 -0.32536 Alpha occ. eigenvalues -- -0.27578 -0.23628 -0.18435 Alpha virt. eigenvalues -- 0.01342 0.02686 0.08725 0.10947 0.12096 Alpha virt. eigenvalues -- 0.12860 0.15644 0.16076 0.16660 0.17260 Alpha virt. eigenvalues -- 0.18180 0.18589 0.18924 0.20655 0.22668 Alpha virt. eigenvalues -- 0.25343 0.28582 0.32014 0.32964 0.35075 Alpha virt. eigenvalues -- 0.37650 0.46888 0.49752 0.52348 0.53472 Alpha virt. eigenvalues -- 0.54035 0.54426 0.57019 0.59309 0.59596 Alpha virt. eigenvalues -- 0.60367 0.61301 0.62277 0.62874 0.63176 Alpha virt. eigenvalues -- 0.64087 0.69070 0.69722 0.71920 0.74570 Alpha virt. eigenvalues -- 0.76690 0.81282 0.82246 0.84029 0.84732 Alpha virt. eigenvalues -- 0.85074 0.85892 0.86225 0.87815 0.91280 Alpha virt. eigenvalues -- 0.92585 0.94542 0.95066 0.96485 0.97661 Alpha virt. eigenvalues -- 0.97906 1.02962 1.05367 1.06198 1.10397 Alpha virt. eigenvalues -- 1.12453 1.20012 1.20472 1.24787 1.26860 Alpha virt. eigenvalues -- 1.31929 1.35466 1.38490 1.43872 1.45654 Alpha virt. eigenvalues -- 1.48409 1.50274 1.50541 1.53157 1.59174 Alpha virt. eigenvalues -- 1.59578 1.79496 1.79496 1.84337 1.87652 Alpha virt. eigenvalues -- 1.89997 1.92992 1.95063 1.95627 1.96772 Alpha virt. eigenvalues -- 2.00274 2.04712 2.07121 2.10315 2.14864 Alpha virt. eigenvalues -- 2.15205 2.15461 2.16282 2.20550 2.21032 Alpha virt. eigenvalues -- 2.26277 2.27770 2.30126 2.32199 2.33274 Alpha virt. eigenvalues -- 2.41962 2.49943 2.58042 2.58587 2.60193 Alpha virt. eigenvalues -- 2.61232 2.65725 2.68143 2.75290 2.77144 Alpha virt. eigenvalues -- 2.80880 2.90605 2.93303 3.19103 3.42656 Alpha virt. eigenvalues -- 4.05397 4.10040 4.13077 4.16510 4.26750 Alpha virt. eigenvalues -- 4.32613 4.34559 4.43248 4.72600 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.34692 -10.21814 -10.21431 -10.21430 -10.17700 1 1 C 1S 0.00000 -0.00046 0.70215 0.70206 0.00000 2 2S 0.00008 -0.00013 0.03532 0.03491 -0.00006 3 2PX 0.00006 0.00003 0.00002 0.00007 0.00000 4 2PY -0.00015 0.00000 -0.00024 -0.00026 0.00003 5 2PZ -0.00028 0.00001 -0.00044 -0.00021 -0.00002 6 3S -0.00025 -0.00035 -0.01109 -0.01028 0.00033 7 3PX -0.00018 -0.00027 0.00031 -0.00016 0.00002 8 3PY 0.00001 -0.00064 0.00000 0.00073 -0.00017 9 3PZ 0.00024 0.00031 0.00039 -0.00026 -0.00003 10 4XX -0.00002 0.00003 -0.00630 -0.00655 -0.00003 11 4YY 0.00003 0.00011 -0.00635 -0.00644 -0.00002 12 4ZZ 0.00013 -0.00002 -0.00637 -0.00638 0.00000 13 4XY -0.00002 -0.00002 -0.00002 0.00001 0.00000 14 4XZ -0.00003 0.00002 0.00000 -0.00001 0.00000 15 4YZ 0.00012 0.00014 0.00005 0.00001 0.00000 16 2 H 1S 0.00000 -0.00003 -0.00007 0.00003 -0.00002 17 2S -0.00007 -0.00002 0.00175 0.00201 -0.00007 18 3 H 1S -0.00001 0.00008 -0.00003 -0.00015 0.00000 19 2S 0.00003 0.00031 0.00205 0.00139 0.00005 20 4 H 1S -0.00002 -0.00009 0.00001 -0.00003 -0.00002 21 2S -0.00016 -0.00011 0.00208 0.00185 -0.00006 22 5 N 1S 0.99267 -0.00005 0.00000 -0.00018 0.00000 23 2S 0.03484 0.00045 0.00000 -0.00009 0.00000 24 2PX -0.00044 -0.00001 0.00000 0.00002 0.00000 25 2PY -0.00003 0.00013 0.00000 -0.00011 0.00002 26 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 27 3S 0.00344 -0.00366 0.00000 0.00308 -0.00073 28 3PX 0.00031 0.00036 0.00000 0.00003 0.00002 29 3PY 0.00034 0.00306 0.00000 0.00073 -0.00015 30 3PZ 0.00000 0.00000 -0.00033 0.00000 0.00000 31 4XX -0.00828 0.00025 0.00000 -0.00008 -0.00002 32 4YY -0.00840 -0.00074 0.00000 -0.00044 0.00004 33 4ZZ -0.00841 0.00003 0.00000 -0.00067 -0.00002 34 4XY 0.00001 -0.00010 0.00000 0.00007 0.00000 35 4XZ 0.00000 0.00000 0.00013 0.00000 0.00000 36 4YZ 0.00000 0.00000 -0.00033 0.00000 0.00000 37 6 C 1S 0.00004 0.99287 0.00000 0.00063 -0.00044 38 2S 0.00020 0.04931 0.00000 -0.00012 0.00012 39 2PX 0.00004 0.00004 0.00000 0.00003 0.00000 40 2PY 0.00030 0.00044 0.00000 -0.00009 0.00006 41 2PZ 0.00000 0.00000 -0.00022 0.00000 0.00000 42 3S -0.00062 -0.01737 0.00000 -0.00156 -0.00507 43 3PX -0.00008 0.00056 0.00000 -0.00008 0.00017 44 3PY 0.00078 0.00965 0.00000 0.00166 0.00285 45 3PZ 0.00000 0.00000 0.00352 0.00000 0.00000 46 4XX -0.00001 -0.00938 0.00000 -0.00006 0.00005 47 4YY 0.00018 -0.00858 0.00000 0.00018 0.00003 48 4ZZ 0.00006 -0.00905 0.00000 -0.00003 0.00006 49 4XY 0.00002 0.00006 0.00000 -0.00001 0.00000 50 4XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 51 4YZ 0.00000 0.00000 -0.00006 0.00000 0.00000 52 7 C 1S 0.00000 0.00496 -0.00001 -0.00003 0.03991 53 2S 0.00003 -0.00049 -0.00017 -0.00008 0.00137 54 2PX 0.00000 -0.00002 -0.00001 0.00001 0.00001 55 2PY 0.00001 -0.00005 0.00014 -0.00007 0.00028 56 2PZ -0.00001 -0.00029 0.00001 0.00000 -0.00005 57 3S 0.00062 0.01093 0.00303 0.00033 0.00791 58 3PX 0.00001 -0.00004 0.00009 0.00005 -0.00012 59 3PY -0.00048 -0.00227 -0.00019 0.00099 -0.00314 60 3PZ 0.00040 0.00569 0.00144 0.00086 0.00303 61 4XX -0.00001 -0.00031 -0.00002 -0.00006 -0.00060 62 4YY -0.00007 -0.00036 0.00009 -0.00007 -0.00067 63 4ZZ -0.00002 -0.00036 0.00001 0.00004 -0.00054 64 4XY 0.00000 -0.00001 0.00001 -0.00001 0.00000 65 4XZ 0.00001 -0.00001 0.00000 0.00001 0.00000 66 4YZ -0.00004 -0.00016 0.00005 0.00001 -0.00004 67 8 C 1S 0.00000 0.00008 0.00003 -0.00003 0.70031 68 2S 0.00002 0.00019 0.00012 -0.00011 0.03511 69 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2PY -0.00001 -0.00010 -0.00005 -0.00002 0.00010 71 2PZ -0.00001 -0.00003 0.00004 0.00000 0.00006 72 3S -0.00061 -0.00649 -0.00112 0.00106 -0.01604 73 3PX -0.00002 -0.00011 -0.00007 0.00006 -0.00012 74 3PY -0.00022 -0.00191 -0.00062 0.00067 -0.00246 75 3PZ -0.00016 -0.00281 -0.00069 0.00001 -0.00404 76 4XX 0.00000 0.00004 0.00004 -0.00005 -0.00670 77 4YY 0.00001 0.00005 -0.00005 0.00003 -0.00647 78 4ZZ 0.00000 0.00003 0.00002 -0.00001 -0.00647 79 4XY 0.00000 0.00000 -0.00001 0.00000 0.00001 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ -0.00001 0.00003 -0.00001 -0.00001 -0.00007 82 9 C 1S 0.00000 -0.00014 0.00000 0.00000 0.04011 83 2S -0.00001 -0.00035 0.00000 0.00001 0.00109 84 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00002 85 2PY 0.00000 -0.00006 0.00000 0.00000 -0.00032 86 2PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 87 3S 0.00029 0.00523 0.00000 -0.00002 0.01131 88 3PX 0.00001 0.00016 0.00000 -0.00003 0.00025 89 3PY 0.00021 0.00338 0.00000 -0.00038 0.00564 90 3PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 91 4XX 0.00000 -0.00013 0.00000 0.00000 -0.00069 92 4YY 0.00000 -0.00003 0.00000 -0.00001 -0.00070 93 4ZZ -0.00001 0.00002 0.00000 0.00000 -0.00098 94 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 96 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 97 10 C 1S 0.00000 0.00008 -0.00003 -0.00003 0.70031 98 2S 0.00002 0.00019 -0.00012 -0.00011 0.03511 99 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 100 2PY -0.00001 -0.00010 0.00005 -0.00002 0.00010 101 2PZ 0.00001 0.00003 0.00004 0.00000 -0.00006 102 3S -0.00061 -0.00649 0.00112 0.00106 -0.01604 103 3PX -0.00002 -0.00011 0.00007 0.00006 -0.00012 104 3PY -0.00022 -0.00191 0.00062 0.00067 -0.00246 105 3PZ 0.00016 0.00281 -0.00069 -0.00001 0.00404 106 4XX 0.00000 0.00004 -0.00004 -0.00005 -0.00670 107 4YY 0.00001 0.00005 0.00005 0.00003 -0.00647 108 4ZZ 0.00000 0.00003 -0.00002 -0.00001 -0.00647 109 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00001 -0.00003 -0.00001 0.00001 0.00007 112 11 C 1S 0.00000 0.00496 0.00001 -0.00003 0.03991 113 2S 0.00003 -0.00049 0.00017 -0.00008 0.00137 114 2PX 0.00000 -0.00002 0.00001 0.00001 0.00001 115 2PY 0.00001 -0.00005 -0.00014 -0.00007 0.00028 116 2PZ 0.00001 0.00029 0.00001 0.00000 0.00005 117 3S 0.00062 0.01093 -0.00303 0.00033 0.00791 118 3PX 0.00001 -0.00004 -0.00009 0.00005 -0.00012 119 3PY -0.00048 -0.00227 0.00019 0.00099 -0.00314 120 3PZ -0.00040 -0.00569 0.00144 -0.00086 -0.00303 121 4XX -0.00001 -0.00031 0.00002 -0.00006 -0.00060 122 4YY -0.00007 -0.00036 -0.00009 -0.00007 -0.00067 123 4ZZ -0.00002 -0.00036 -0.00001 0.00004 -0.00054 124 4XY 0.00000 -0.00001 -0.00001 -0.00001 0.00000 125 4XZ -0.00001 0.00001 0.00000 -0.00001 0.00000 126 4YZ 0.00004 0.00016 0.00005 -0.00001 0.00004 127 12 H 1S 0.00003 0.00015 0.00001 -0.00002 0.00006 128 2S 0.00019 0.00132 -0.00042 0.00023 0.00093 129 13 H 1S 0.00000 -0.00007 0.00003 -0.00002 -0.00037 130 2S -0.00004 -0.00060 0.00027 0.00010 0.00044 131 14 H 1S 0.00001 0.00011 0.00000 -0.00004 0.00004 132 2S 0.00005 0.00087 0.00000 -0.00012 0.00123 133 15 H 1S 0.00000 -0.00007 -0.00003 -0.00002 -0.00037 134 2S -0.00004 -0.00060 -0.00027 0.00010 0.00044 135 16 H 1S 0.00003 0.00015 -0.00001 -0.00002 0.00006 136 2S 0.00019 0.00132 0.00042 0.00023 0.00093 137 17 C 1S 0.00000 -0.00046 -0.70215 0.70206 0.00000 138 2S 0.00008 -0.00013 -0.03532 0.03491 -0.00006 139 2PX 0.00006 0.00003 -0.00002 0.00007 0.00000 140 2PY -0.00015 0.00000 0.00024 -0.00026 0.00003 141 2PZ 0.00028 -0.00001 -0.00044 0.00021 0.00002 142 3S -0.00025 -0.00035 0.01109 -0.01028 0.00033 143 3PX -0.00018 -0.00027 -0.00031 -0.00016 0.00002 144 3PY 0.00001 -0.00064 0.00000 0.00073 -0.00017 145 3PZ -0.00024 -0.00031 0.00039 0.00026 0.00003 146 4XX -0.00002 0.00003 0.00630 -0.00655 -0.00003 147 4YY 0.00003 0.00011 0.00635 -0.00644 -0.00002 148 4ZZ 0.00013 -0.00002 0.00637 -0.00638 0.00000 149 4XY -0.00002 -0.00002 0.00002 0.00001 0.00000 150 4XZ 0.00003 -0.00002 0.00000 0.00001 0.00000 151 4YZ -0.00012 -0.00014 0.00005 -0.00001 0.00000 152 18 H 1S 0.00000 -0.00003 0.00007 0.00003 -0.00002 153 2S -0.00007 -0.00002 -0.00175 0.00201 -0.00007 154 19 H 1S -0.00002 -0.00009 -0.00001 -0.00003 -0.00002 155 2S -0.00016 -0.00011 -0.00208 0.00185 -0.00006 156 20 H 1S -0.00001 0.00008 0.00003 -0.00015 0.00000 157 2S 0.00003 0.00031 -0.00205 0.00139 0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -10.17698 -10.17216 -10.17216 -10.16746 -0.93994 1 1 C 1S 0.00000 -0.00002 0.00000 0.00000 -0.06989 2 2S 0.00004 -0.00001 -0.00007 0.00000 0.13198 3 2PX 0.00000 0.00000 -0.00001 0.00000 0.00920 4 2PY -0.00003 0.00001 0.00002 0.00000 -0.03949 5 2PZ -0.00001 0.00001 0.00000 0.00001 -0.06767 6 3S 0.00000 -0.00018 0.00038 -0.00002 0.06897 7 3PX 0.00004 -0.00011 0.00005 0.00002 0.00141 8 3PY 0.00016 0.00001 -0.00025 0.00005 0.00137 9 3PZ -0.00006 0.00020 -0.00018 -0.00005 0.00126 10 4XX 0.00002 0.00000 -0.00001 0.00000 -0.00531 11 4YY 0.00001 -0.00001 0.00000 0.00000 0.00044 12 4ZZ 0.00002 -0.00003 -0.00002 0.00000 0.00820 13 4XY 0.00000 0.00001 0.00000 0.00000 -0.00122 14 4XZ 0.00000 0.00001 0.00001 0.00000 -0.00212 15 4YZ 0.00000 -0.00002 0.00002 0.00000 0.00765 16 2 H 1S 0.00001 0.00001 -0.00004 0.00001 0.02754 17 2S 0.00000 0.00004 -0.00002 0.00002 -0.00004 18 3 H 1S -0.00001 0.00002 0.00000 0.00000 0.02857 19 2S -0.00010 0.00002 0.00005 -0.00003 0.00423 20 4 H 1S 0.00001 0.00003 -0.00005 0.00001 0.02734 21 2S 0.00004 -0.00013 0.00008 0.00004 0.00057 22 5 N 1S 0.00000 0.00000 0.00001 -0.00002 -0.17446 23 2S 0.00000 0.00000 -0.00008 -0.00011 0.35472 24 2PX 0.00000 0.00000 -0.00002 0.00000 -0.03096 25 2PY 0.00000 0.00000 0.00000 0.00000 -0.01710 26 2PZ 0.00003 -0.00003 0.00000 0.00000 0.00000 27 3S 0.00000 0.00000 0.00078 0.00144 0.40442 28 3PX 0.00000 0.00000 0.00005 -0.00004 -0.02011 29 3PY 0.00000 0.00000 -0.00061 -0.00054 -0.02982 30 3PZ -0.00031 0.00071 0.00000 0.00000 0.00000 31 4XX 0.00000 0.00000 -0.00001 -0.00005 -0.01768 32 4YY 0.00000 0.00000 0.00014 -0.00002 0.00446 33 4ZZ 0.00000 0.00000 0.00005 -0.00004 0.00166 34 4XY 0.00000 0.00000 0.00001 0.00000 -0.00057 35 4XZ 0.00001 -0.00001 0.00000 0.00000 0.00000 36 4YZ 0.00003 0.00003 0.00000 0.00000 0.00000 37 6 C 1S 0.00000 0.00000 -0.00767 0.00000 -0.08944 38 2S 0.00000 0.00000 -0.00128 -0.00028 0.17517 39 2PX 0.00000 0.00000 0.00001 0.00000 0.00318 40 2PY 0.00000 0.00000 0.00031 0.00004 0.08751 41 2PZ 0.00001 0.00045 0.00000 0.00000 0.00000 42 3S 0.00000 0.00000 0.01310 0.00416 0.04950 43 3PX 0.00000 0.00000 -0.00039 -0.00021 -0.00206 44 3PY 0.00000 0.00000 -0.00665 -0.00347 -0.06500 45 3PZ 0.00088 -0.00359 0.00000 0.00000 0.00000 46 4XX 0.00000 0.00000 -0.00025 -0.00010 -0.01184 47 4YY 0.00000 0.00000 -0.00038 -0.00006 0.01152 48 4ZZ 0.00000 0.00000 -0.00060 0.00000 -0.00540 49 4XY 0.00000 0.00000 -0.00001 0.00000 0.00120 50 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 4YZ 0.00002 -0.00013 0.00000 0.00000 0.00000 52 7 C 1S 0.04113 0.70080 0.70089 0.00184 -0.02873 53 2S 0.00172 0.03521 0.03530 0.00026 0.05551 54 2PX 0.00001 0.00000 0.00000 0.00000 0.00100 55 2PY 0.00026 -0.00005 -0.00004 0.00002 0.01866 56 2PZ 0.00001 0.00020 0.00017 0.00000 0.02354 57 3S 0.00376 -0.01195 -0.01716 -0.00514 0.00126 58 3PX -0.00005 0.00001 0.00008 0.00006 0.00067 59 3PY -0.00133 0.00050 0.00253 0.00162 0.03119 60 3PZ 0.00077 -0.00203 -0.00497 -0.00266 -0.01282 61 4XX -0.00050 -0.00672 -0.00668 0.00004 -0.00317 62 4YY -0.00069 -0.00650 -0.00642 0.00008 0.00160 63 4ZZ -0.00054 -0.00659 -0.00648 0.00002 0.00200 64 4XY -0.00001 0.00001 0.00002 0.00000 0.00025 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00014 66 4YZ -0.00004 0.00003 0.00006 -0.00001 0.00330 67 8 C 1S 0.70079 -0.04141 -0.04021 -0.02899 -0.00977 68 2S 0.03504 -0.00238 -0.00266 -0.00212 0.01801 69 2PX 0.00000 -0.00001 -0.00001 0.00000 0.00042 70 2PY 0.00006 -0.00022 -0.00026 0.00013 0.00931 71 2PZ 0.00014 -0.00005 -0.00007 -0.00032 0.00544 72 3S -0.01059 0.00424 0.00995 0.01010 0.03924 73 3PX -0.00004 0.00007 0.00015 0.00005 0.00075 74 3PY -0.00084 0.00158 0.00321 0.00094 0.01273 75 3PZ -0.00158 0.00093 0.00387 0.00470 0.00267 76 4XX -0.00673 0.00030 0.00017 0.00006 -0.00116 77 4YY -0.00650 0.00008 0.00007 -0.00005 0.00131 78 4ZZ -0.00659 0.00023 0.00021 -0.00008 -0.00002 79 4XY 0.00001 -0.00001 -0.00001 -0.00001 0.00014 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 81 4YZ -0.00005 0.00006 0.00003 0.00014 0.00026 82 9 C 1S 0.00000 0.00000 -0.00478 0.99199 -0.00655 83 2S 0.00000 0.00000 0.00000 0.04984 0.01344 84 2PX 0.00000 0.00000 0.00000 0.00001 0.00032 85 2PY 0.00000 0.00000 -0.00002 0.00026 0.00713 86 2PZ 0.00035 0.00005 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 -0.00698 -0.02024 0.00008 88 3PX 0.00000 0.00000 -0.00018 -0.00023 -0.00060 89 3PY 0.00000 0.00000 -0.00398 -0.00549 -0.00964 90 3PZ -0.00209 0.00021 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00013 -0.00949 -0.00055 92 4YY 0.00000 0.00000 0.00015 -0.00926 0.00053 93 4ZZ 0.00000 0.00000 0.00015 -0.00912 0.00016 94 4XY 0.00000 0.00000 0.00000 0.00001 0.00005 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00010 -0.00005 0.00000 0.00000 0.00000 97 10 C 1S -0.70079 0.04141 -0.04021 -0.02899 -0.00977 98 2S -0.03504 0.00238 -0.00266 -0.00212 0.01801 99 2PX 0.00000 0.00001 -0.00001 0.00000 0.00042 100 2PY -0.00006 0.00022 -0.00026 0.00013 0.00931 101 2PZ 0.00014 -0.00005 0.00007 0.00032 -0.00544 102 3S 0.01059 -0.00424 0.00995 0.01010 0.03924 103 3PX 0.00004 -0.00007 0.00015 0.00005 0.00075 104 3PY 0.00084 -0.00158 0.00321 0.00094 0.01273 105 3PZ -0.00158 0.00093 -0.00387 -0.00470 -0.00267 106 4XX 0.00673 -0.00030 0.00017 0.00006 -0.00116 107 4YY 0.00650 -0.00008 0.00007 -0.00005 0.00131 108 4ZZ 0.00659 -0.00023 0.00021 -0.00008 -0.00002 109 4XY -0.00001 0.00001 -0.00001 -0.00001 0.00014 110 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 4YZ -0.00005 0.00006 -0.00003 -0.00014 -0.00026 112 11 C 1S -0.04113 -0.70080 0.70089 0.00184 -0.02873 113 2S -0.00172 -0.03521 0.03530 0.00026 0.05551 114 2PX -0.00001 0.00000 0.00000 0.00000 0.00100 115 2PY -0.00026 0.00005 -0.00004 0.00002 0.01866 116 2PZ 0.00001 0.00020 -0.00017 0.00000 -0.02354 117 3S -0.00376 0.01195 -0.01716 -0.00514 0.00126 118 3PX 0.00005 -0.00001 0.00008 0.00006 0.00067 119 3PY 0.00133 -0.00050 0.00253 0.00162 0.03119 120 3PZ 0.00077 -0.00203 0.00497 0.00266 0.01282 121 4XX 0.00050 0.00672 -0.00668 0.00004 -0.00317 122 4YY 0.00069 0.00650 -0.00642 0.00008 0.00160 123 4ZZ 0.00054 0.00659 -0.00648 0.00002 0.00200 124 4XY 0.00001 -0.00001 0.00002 0.00000 0.00025 125 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00014 126 4YZ -0.00004 0.00003 -0.00006 0.00001 -0.00330 127 12 H 1S 0.00004 0.00027 -0.00038 -0.00010 0.01156 128 2S -0.00015 -0.00100 0.00014 -0.00063 -0.00536 129 13 H 1S 0.00029 -0.00002 0.00011 0.00005 0.00233 130 2S -0.00094 -0.00017 0.00099 0.00082 -0.00016 131 14 H 1S 0.00000 0.00000 -0.00010 -0.00049 0.00111 132 2S 0.00000 0.00000 -0.00079 0.00075 -0.00372 133 15 H 1S -0.00029 0.00002 0.00011 0.00005 0.00233 134 2S 0.00094 0.00017 0.00099 0.00082 -0.00016 135 16 H 1S -0.00004 -0.00027 -0.00038 -0.00010 0.01156 136 2S 0.00015 0.00100 0.00014 -0.00063 -0.00536 137 17 C 1S 0.00000 0.00002 0.00000 0.00000 -0.06989 138 2S -0.00004 0.00001 -0.00007 0.00000 0.13198 139 2PX 0.00000 0.00000 -0.00001 0.00000 0.00920 140 2PY 0.00003 -0.00001 0.00002 0.00000 -0.03949 141 2PZ -0.00001 0.00001 0.00000 -0.00001 0.06767 142 3S 0.00000 0.00018 0.00038 -0.00002 0.06897 143 3PX -0.00004 0.00011 0.00005 0.00002 0.00141 144 3PY -0.00016 -0.00001 -0.00025 0.00005 0.00137 145 3PZ -0.00006 0.00020 0.00018 0.00005 -0.00126 146 4XX -0.00002 0.00000 -0.00001 0.00000 -0.00531 147 4YY -0.00001 0.00001 0.00000 0.00000 0.00044 148 4ZZ -0.00002 0.00003 -0.00002 0.00000 0.00820 149 4XY 0.00000 -0.00001 0.00000 0.00000 -0.00122 150 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00212 151 4YZ 0.00000 -0.00002 -0.00002 0.00000 -0.00765 152 18 H 1S -0.00001 -0.00001 -0.00004 0.00001 0.02754 153 2S 0.00000 -0.00004 -0.00002 0.00002 -0.00004 154 19 H 1S -0.00001 -0.00003 -0.00005 0.00001 0.02734 155 2S -0.00004 0.00013 0.00008 0.00004 0.00057 156 20 H 1S 0.00001 -0.00002 0.00000 0.00000 0.02857 157 2S 0.00010 -0.00002 0.00005 -0.00003 0.00423 11 12 13 14 15 O O O O O Eigenvalues -- -0.82936 -0.73830 -0.73467 -0.71421 -0.65185 1 1 C 1S 0.03242 0.07876 0.06243 -0.11365 0.08043 2 2S -0.06323 -0.15395 -0.12381 0.22440 -0.15966 3 2PX -0.00373 -0.00562 -0.00337 0.00626 0.00715 4 2PY 0.00542 0.01929 -0.02000 -0.01082 -0.06592 5 2PZ 0.02705 0.00171 0.02508 0.00331 -0.05214 6 3S -0.03909 -0.13253 -0.10010 0.19555 -0.16538 7 3PX 0.00111 0.00227 0.00211 -0.00271 0.00546 8 3PY -0.00104 0.00517 -0.00959 0.00499 -0.01706 9 3PZ -0.00132 -0.00921 0.00035 0.01414 -0.01384 10 4XX 0.00160 0.00073 0.00137 -0.00026 -0.00231 11 4YY 0.00046 -0.00104 0.00184 0.00064 0.00095 12 4ZZ -0.00294 0.00140 -0.00285 -0.00242 0.00425 13 4XY 0.00025 0.00061 -0.00041 -0.00040 -0.00162 14 4XZ 0.00068 0.00016 0.00064 0.00004 -0.00134 15 4YZ -0.00192 -0.00083 0.00150 0.00007 0.00957 16 2 H 1S -0.01332 -0.05474 -0.03244 0.07859 -0.06585 17 2S -0.00043 -0.01249 -0.00596 0.01719 -0.02349 18 3 H 1S -0.01934 -0.04418 -0.05139 0.07132 -0.08570 19 2S -0.00466 -0.01032 -0.01500 0.01450 -0.03500 20 4 H 1S -0.01387 -0.04942 -0.03390 0.07330 -0.06571 21 2S 0.00007 -0.00841 -0.00524 0.01443 -0.02032 22 5 N 1S 0.04154 0.00000 0.00810 0.00000 -0.07462 23 2S -0.09001 0.00000 -0.01980 0.00000 0.16028 24 2PX 0.00934 0.00000 0.00841 0.00000 -0.00107 25 2PY -0.05352 0.00000 -0.16370 0.00000 -0.15238 26 2PZ 0.00000 -0.13548 0.00000 0.16241 0.00000 27 3S -0.08064 0.00000 -0.00611 0.00000 0.23629 28 3PX 0.00426 0.00000 0.00284 0.00000 -0.00419 29 3PY -0.03368 0.00000 -0.07586 0.00000 -0.07570 30 3PZ 0.00000 -0.05504 0.00000 0.07503 0.00000 31 4XX 0.00247 0.00000 -0.00062 0.00000 -0.00602 32 4YY 0.00359 0.00000 0.00695 0.00000 0.00005 33 4ZZ -0.00379 0.00000 -0.00759 0.00000 -0.00975 34 4XY 0.00171 0.00000 0.00388 0.00000 0.00302 35 4XZ 0.00000 0.00366 0.00000 -0.00475 0.00000 36 4YZ 0.00000 -0.00355 0.00000 0.00980 0.00000 37 6 C 1S -0.07146 0.00000 -0.12040 0.00000 -0.01766 38 2S 0.14079 0.00000 0.24673 0.00000 0.03963 39 2PX -0.00373 0.00000 0.00241 0.00000 0.01453 40 2PY -0.08646 0.00000 -0.00265 0.00000 0.18546 41 2PZ 0.00000 -0.12860 0.00000 -0.02528 0.00000 42 3S 0.08121 0.00000 0.16122 0.00000 0.00400 43 3PX -0.00328 0.00000 -0.00326 0.00000 -0.00016 44 3PY -0.03080 0.00000 -0.02371 0.00000 -0.00346 45 3PZ 0.00000 -0.00954 0.00000 -0.01964 0.00000 46 4XX -0.00798 0.00000 -0.01264 0.00000 -0.00334 47 4YY -0.00347 0.00000 -0.00264 0.00000 0.01111 48 4ZZ 0.00466 0.00000 0.00118 0.00000 -0.01194 49 4XY 0.00047 0.00000 0.00120 0.00000 0.00155 50 4XZ 0.00000 0.00045 0.00000 0.00040 0.00000 51 4YZ 0.00000 0.00482 0.00000 0.01041 0.00000 52 7 C 1S -0.08801 -0.09721 -0.04920 -0.05928 0.06669 53 2S 0.16756 0.19064 0.09717 0.11664 -0.13181 54 2PX -0.00127 -0.00129 0.00436 -0.00244 0.00220 55 2PY -0.03741 -0.02853 0.07612 -0.05756 0.02444 56 2PZ 0.04599 -0.00836 0.05285 -0.01113 0.00619 57 3S 0.10301 0.14133 0.06646 0.08987 -0.12099 58 3PX 0.00043 0.00031 0.00170 -0.00058 0.00152 59 3PY -0.00063 0.01305 0.01997 -0.01857 0.01122 60 3PZ 0.00139 -0.00577 -0.00483 -0.01217 -0.00450 61 4XX -0.00998 -0.00955 -0.00479 -0.00571 0.00624 62 4YY 0.00308 0.00459 -0.00476 0.00406 0.00337 63 4ZZ 0.00254 -0.00130 0.00668 -0.00201 -0.00242 64 4XY 0.00071 0.00069 0.00012 0.00052 0.00002 65 4XZ 0.00015 0.00006 0.00047 -0.00002 0.00019 66 4YZ -0.00060 -0.00136 0.00526 -0.00143 0.00321 67 8 C 1S -0.09575 -0.08306 0.06283 -0.07660 -0.00265 68 2S 0.18324 0.16320 -0.12301 0.15257 0.00583 69 2PX 0.00124 0.00206 0.00299 0.00138 -0.00440 70 2PY 0.02786 0.04939 0.06379 0.03295 -0.10481 71 2PZ 0.05180 -0.01185 -0.05071 -0.01103 0.05315 72 3S 0.12107 0.12704 -0.08854 0.10725 0.02133 73 3PX 0.00005 0.00047 0.00047 -0.00043 -0.00098 74 3PY 0.00458 0.01089 0.01299 -0.00538 -0.01827 75 3PZ 0.00639 -0.01107 -0.00352 -0.00871 0.01535 76 4XX -0.01088 -0.00833 0.00643 -0.00730 0.00003 77 4YY 0.00267 0.00509 0.00470 0.00271 -0.00514 78 4ZZ 0.00320 -0.00222 -0.00653 -0.00139 0.00581 79 4XY 0.00071 0.00072 -0.00010 0.00053 -0.00026 80 4XZ 0.00004 0.00012 0.00014 0.00011 -0.00019 81 4YZ -0.00024 0.00139 0.00410 0.00142 -0.00450 82 9 C 1S -0.09524 0.00000 0.11380 0.00000 -0.08715 83 2S 0.18150 0.00000 -0.22271 0.00000 0.17619 84 2PX 0.00246 0.00000 -0.00080 0.00000 -0.00121 85 2PY 0.06165 0.00000 -0.02639 0.00000 -0.02252 86 2PZ 0.00000 -0.07775 0.00000 -0.07994 0.00000 87 3S 0.11406 0.00000 -0.16437 0.00000 0.13052 88 3PX 0.00026 0.00000 0.00053 0.00000 -0.00130 89 3PY 0.00519 0.00000 0.00604 0.00000 -0.03036 90 3PZ 0.00000 -0.01632 0.00000 -0.01024 0.00000 91 4XX -0.01075 0.00000 0.01131 0.00000 -0.00740 92 4YY 0.00320 0.00000 -0.00128 0.00000 0.00081 93 4ZZ 0.00295 0.00000 -0.00236 0.00000 -0.00094 94 4XY 0.00070 0.00000 -0.00064 0.00000 0.00046 95 4XZ 0.00000 -0.00030 0.00000 -0.00030 0.00000 96 4YZ 0.00000 -0.00768 0.00000 -0.00730 0.00000 97 10 C 1S -0.09575 0.08306 0.06283 0.07660 -0.00265 98 2S 0.18324 -0.16320 -0.12301 -0.15257 0.00583 99 2PX 0.00124 -0.00206 0.00299 -0.00138 -0.00440 100 2PY 0.02786 -0.04939 0.06379 -0.03295 -0.10481 101 2PZ -0.05180 -0.01185 0.05071 -0.01103 -0.05315 102 3S 0.12107 -0.12704 -0.08854 -0.10725 0.02133 103 3PX 0.00005 -0.00047 0.00047 0.00043 -0.00098 104 3PY 0.00458 -0.01089 0.01299 0.00538 -0.01827 105 3PZ -0.00639 -0.01107 0.00352 -0.00871 -0.01535 106 4XX -0.01088 0.00833 0.00643 0.00730 0.00003 107 4YY 0.00267 -0.00509 0.00470 -0.00271 -0.00514 108 4ZZ 0.00320 0.00222 -0.00653 0.00139 0.00581 109 4XY 0.00071 -0.00072 -0.00010 -0.00053 -0.00026 110 4XZ -0.00004 0.00012 -0.00014 0.00011 0.00019 111 4YZ 0.00024 0.00139 -0.00410 0.00142 0.00450 112 11 C 1S -0.08801 0.09721 -0.04920 0.05928 0.06669 113 2S 0.16756 -0.19064 0.09717 -0.11664 -0.13181 114 2PX -0.00127 0.00129 0.00436 0.00244 0.00220 115 2PY -0.03741 0.02853 0.07612 0.05756 0.02444 116 2PZ -0.04599 -0.00836 -0.05285 -0.01113 -0.00619 117 3S 0.10301 -0.14133 0.06646 -0.08987 -0.12099 118 3PX 0.00043 -0.00031 0.00170 0.00058 0.00152 119 3PY -0.00063 -0.01305 0.01997 0.01857 0.01122 120 3PZ -0.00139 -0.00577 0.00483 -0.01217 0.00450 121 4XX -0.00998 0.00955 -0.00479 0.00571 0.00624 122 4YY 0.00308 -0.00459 -0.00476 -0.00406 0.00337 123 4ZZ 0.00254 0.00130 0.00668 0.00201 -0.00242 124 4XY 0.00071 -0.00069 0.00012 -0.00052 0.00002 125 4XZ -0.00015 0.00006 -0.00047 -0.00002 -0.00019 126 4YZ 0.00060 -0.00136 -0.00526 -0.00143 -0.00321 127 12 H 1S 0.03259 -0.06424 0.02737 -0.03024 -0.05058 128 2S 0.00128 -0.01563 -0.00213 0.00025 -0.02559 129 13 H 1S 0.03725 -0.04902 -0.03638 -0.04913 0.00419 130 2S 0.00481 -0.00926 -0.00761 -0.00992 0.00206 131 14 H 1S 0.03610 0.00000 -0.06487 0.00000 0.07263 132 2S 0.00377 0.00000 -0.01213 0.00000 0.01725 133 15 H 1S 0.03725 0.04902 -0.03638 0.04913 0.00419 134 2S 0.00481 0.00926 -0.00761 0.00992 0.00206 135 16 H 1S 0.03259 0.06424 0.02737 0.03024 -0.05058 136 2S 0.00128 0.01563 -0.00213 -0.00025 -0.02559 137 17 C 1S 0.03242 -0.07876 0.06243 0.11365 0.08043 138 2S -0.06323 0.15395 -0.12381 -0.22440 -0.15966 139 2PX -0.00373 0.00562 -0.00337 -0.00626 0.00715 140 2PY 0.00542 -0.01929 -0.02000 0.01082 -0.06592 141 2PZ -0.02705 0.00171 -0.02508 0.00331 0.05214 142 3S -0.03909 0.13253 -0.10010 -0.19555 -0.16538 143 3PX 0.00111 -0.00227 0.00211 0.00271 0.00546 144 3PY -0.00104 -0.00517 -0.00959 -0.00499 -0.01706 145 3PZ 0.00132 -0.00921 -0.00035 0.01414 0.01384 146 4XX 0.00160 -0.00073 0.00137 0.00026 -0.00231 147 4YY 0.00046 0.00104 0.00184 -0.00064 0.00095 148 4ZZ -0.00294 -0.00140 -0.00285 0.00242 0.00425 149 4XY 0.00025 -0.00061 -0.00041 0.00040 -0.00162 150 4XZ -0.00068 0.00016 -0.00064 0.00004 0.00134 151 4YZ 0.00192 -0.00083 -0.00150 0.00007 -0.00957 152 18 H 1S -0.01332 0.05474 -0.03244 -0.07859 -0.06585 153 2S -0.00043 0.01249 -0.00596 -0.01719 -0.02349 154 19 H 1S -0.01387 0.04942 -0.03390 -0.07330 -0.06571 155 2S 0.00007 0.00841 -0.00524 -0.01443 -0.02032 156 20 H 1S -0.01934 0.04418 -0.05139 -0.07132 -0.08570 157 2S -0.00466 0.01032 -0.01500 -0.01450 -0.03500 16 17 18 19 20 O O O O O Eigenvalues -- -0.58965 -0.56680 -0.52131 -0.47109 -0.46713 1 1 C 1S 0.02947 0.03944 0.01715 0.01405 -0.01366 2 2S -0.06133 -0.07806 -0.03121 -0.02745 0.02814 3 2PX 0.00469 0.01833 0.01719 0.04927 -0.06281 4 2PY -0.04045 -0.04682 0.04235 -0.19168 -0.05332 5 2PZ -0.01925 -0.11816 -0.16547 -0.13506 0.12936 6 3S -0.06419 -0.09974 -0.05178 -0.03966 0.03728 7 3PX -0.00015 0.00640 0.00753 0.01701 -0.02404 8 3PY -0.02726 -0.01229 0.03168 -0.08846 -0.01309 9 3PZ -0.00624 -0.03674 -0.06519 -0.04832 0.05526 10 4XX -0.00153 -0.00573 -0.00809 -0.00595 0.00833 11 4YY 0.00013 -0.00183 -0.00075 -0.00286 -0.00143 12 4ZZ 0.00156 0.00909 0.00930 0.00635 -0.00585 13 4XY -0.00092 -0.00111 0.00075 -0.00451 0.00051 14 4XZ -0.00045 -0.00282 -0.00394 -0.00165 0.00210 15 4YZ 0.00265 0.00780 0.00370 0.01375 -0.00027 16 2 H 1S -0.02013 -0.05874 -0.07613 -0.02098 0.04205 17 2S -0.00392 -0.02644 -0.04381 -0.01522 0.02080 18 3 H 1S -0.03921 -0.04761 0.02155 -0.10182 -0.03501 19 2S -0.00861 -0.02483 0.01126 -0.05979 -0.03395 20 4 H 1S -0.02482 -0.05860 -0.05966 -0.05367 0.07516 21 2S -0.00980 -0.02683 -0.03289 -0.03967 0.05114 22 5 N 1S 0.00000 -0.06184 -0.02504 0.00000 -0.00101 23 2S 0.00000 0.13776 0.05551 0.00000 -0.00714 24 2PX 0.00000 -0.00521 -0.00758 0.00000 -0.03925 25 2PY 0.00000 0.09265 0.22653 0.00000 -0.20222 26 2PZ 0.03261 0.00000 0.00000 0.31350 0.00000 27 3S 0.00000 0.21079 0.09253 0.00000 0.07311 28 3PX 0.00000 -0.00363 -0.00497 0.00000 -0.02778 29 3PY 0.00000 0.03206 0.08830 0.00000 -0.12173 30 3PZ 0.01379 0.00000 0.00000 0.14299 0.00000 31 4XX 0.00000 -0.00339 -0.00169 0.00000 -0.00044 32 4YY 0.00000 -0.00684 0.00137 0.00000 -0.00415 33 4ZZ 0.00000 -0.00323 -0.00435 0.00000 -0.00004 34 4XY 0.00000 -0.00168 -0.00358 0.00000 0.00269 35 4XZ -0.00010 0.00000 0.00000 -0.00401 0.00000 36 4YZ -0.00903 0.00000 0.00000 -0.00590 0.00000 37 6 C 1S 0.00000 0.08122 -0.00579 0.00000 -0.00648 38 2S 0.00000 -0.17787 0.00836 0.00000 0.01388 39 2PX 0.00000 0.00460 -0.01362 0.00000 -0.00487 40 2PY 0.00000 0.07256 -0.19441 0.00000 0.12963 41 2PZ 0.21662 0.00000 0.00000 0.15763 0.00000 42 3S 0.00000 -0.12069 0.01987 0.00000 -0.01517 43 3PX 0.00000 -0.00044 -0.00334 0.00000 -0.00932 44 3PY 0.00000 -0.03616 -0.06921 0.00000 -0.03460 45 3PZ 0.03665 0.00000 0.00000 0.04915 0.00000 46 4XX 0.00000 0.00580 0.00053 0.00000 -0.00254 47 4YY 0.00000 0.00923 -0.00116 0.00000 0.01336 48 4ZZ 0.00000 0.00073 -0.00155 0.00000 -0.01542 49 4XY 0.00000 0.00011 -0.00085 0.00000 0.00014 50 4XZ -0.00051 0.00000 0.00000 0.00053 0.00000 51 4YZ -0.00714 0.00000 0.00000 0.01183 0.00000 52 7 C 1S 0.08261 -0.02628 0.00297 -0.02586 0.04484 53 2S -0.16864 0.05601 -0.00571 0.05443 -0.09077 54 2PX -0.00593 -0.00604 -0.00196 -0.00642 -0.00999 55 2PY -0.12410 -0.11868 -0.06126 -0.10627 -0.13039 56 2PZ -0.00240 -0.13687 0.15867 -0.08837 0.07490 57 3S -0.14350 0.02439 -0.02110 0.05361 -0.14619 58 3PX -0.00286 -0.00104 -0.00143 -0.00337 -0.00305 59 3PY -0.05967 -0.01607 -0.02362 -0.03664 -0.01430 60 3PZ 0.02166 -0.06100 0.04028 -0.02667 0.02265 61 4XX 0.00694 -0.00162 -0.00003 -0.00149 0.00341 62 4YY 0.00648 0.00621 -0.00335 -0.00136 0.00860 63 4ZZ -0.00417 -0.00662 0.00054 0.00002 -0.00852 64 4XY -0.00005 0.00039 -0.00017 -0.00014 0.00005 65 4XZ -0.00012 -0.00025 -0.00012 -0.00021 -0.00013 66 4YZ 0.00120 -0.00416 0.00058 -0.00436 0.00421 67 8 C 1S -0.08790 -0.05371 0.01177 0.01341 -0.04786 68 2S 0.18150 0.11109 -0.02546 -0.02801 0.09963 69 2PX -0.00508 0.00342 0.00376 0.00632 0.00004 70 2PY -0.10668 0.08951 0.06954 0.15272 0.04046 71 2PZ -0.00690 -0.13102 0.12678 -0.04697 0.03549 72 3S 0.13574 0.10127 -0.02714 -0.03116 0.13208 73 3PX -0.00226 0.00059 0.00151 0.00231 0.00076 74 3PY -0.04778 0.02142 0.02318 0.04630 0.02963 75 3PZ -0.02545 -0.05057 0.05236 -0.01233 0.00431 76 4XX -0.00716 -0.00427 0.00041 0.00095 -0.00380 77 4YY -0.00688 0.00139 -0.00101 0.00357 -0.00828 78 4ZZ 0.00365 -0.00317 -0.00137 -0.00322 0.00302 79 4XY 0.00006 0.00031 -0.00008 0.00010 -0.00033 80 4XZ 0.00019 0.00029 0.00003 -0.00007 0.00029 81 4YZ 0.00230 0.00544 0.00180 -0.00108 0.00726 82 9 C 1S 0.00000 0.07935 0.00641 0.00000 0.04587 83 2S 0.00000 -0.16394 -0.01279 0.00000 -0.09287 84 2PX 0.00000 0.00206 0.00581 0.00000 0.01041 85 2PY 0.00000 0.04460 0.12321 0.00000 0.25507 86 2PZ -0.19065 0.00000 0.00000 0.15664 0.00000 87 3S 0.00000 -0.12458 -0.03655 0.00000 -0.10551 88 3PX 0.00000 0.00189 0.00151 0.00000 0.00306 89 3PY 0.00000 0.04065 0.03486 0.00000 0.08137 90 3PZ -0.04503 0.00000 0.00000 0.05051 0.00000 91 4XX 0.00000 0.00626 0.00015 0.00000 0.00357 92 4YY 0.00000 -0.00385 0.00083 0.00000 -0.00969 93 4ZZ 0.00000 0.00805 -0.00345 0.00000 0.00918 94 4XY 0.00000 -0.00056 0.00000 0.00000 -0.00087 95 4XZ -0.00034 0.00000 0.00000 0.00011 0.00000 96 4YZ -0.00921 0.00000 0.00000 0.00270 0.00000 97 10 C 1S 0.08790 -0.05371 0.01177 -0.01341 -0.04786 98 2S -0.18150 0.11109 -0.02546 0.02801 0.09963 99 2PX 0.00508 0.00342 0.00376 -0.00632 0.00004 100 2PY 0.10668 0.08951 0.06954 -0.15272 0.04046 101 2PZ -0.00690 0.13102 -0.12678 -0.04697 -0.03549 102 3S -0.13574 0.10127 -0.02714 0.03116 0.13208 103 3PX 0.00226 0.00059 0.00151 -0.00231 0.00076 104 3PY 0.04778 0.02142 0.02318 -0.04630 0.02963 105 3PZ -0.02545 0.05057 -0.05236 -0.01233 -0.00431 106 4XX 0.00716 -0.00427 0.00041 -0.00095 -0.00380 107 4YY 0.00688 0.00139 -0.00101 -0.00357 -0.00828 108 4ZZ -0.00365 -0.00317 -0.00137 0.00322 0.00302 109 4XY -0.00006 0.00031 -0.00008 -0.00010 -0.00033 110 4XZ 0.00019 -0.00029 -0.00003 -0.00007 -0.00029 111 4YZ 0.00230 -0.00544 -0.00180 -0.00108 -0.00726 112 11 C 1S -0.08261 -0.02628 0.00297 0.02586 0.04484 113 2S 0.16864 0.05601 -0.00571 -0.05443 -0.09077 114 2PX 0.00593 -0.00604 -0.00196 0.00642 -0.00999 115 2PY 0.12410 -0.11868 -0.06126 0.10627 -0.13039 116 2PZ -0.00240 0.13687 -0.15867 -0.08837 -0.07490 117 3S 0.14350 0.02439 -0.02110 -0.05361 -0.14619 118 3PX 0.00286 -0.00104 -0.00143 0.00337 -0.00305 119 3PY 0.05967 -0.01607 -0.02362 0.03664 -0.01430 120 3PZ 0.02166 0.06100 -0.04028 -0.02667 -0.02265 121 4XX -0.00694 -0.00162 -0.00003 0.00149 0.00341 122 4YY -0.00648 0.00621 -0.00335 0.00136 0.00860 123 4ZZ 0.00417 -0.00662 0.00054 -0.00002 -0.00852 124 4XY 0.00005 0.00039 -0.00017 0.00014 0.00005 125 4XZ -0.00012 0.00025 0.00012 -0.00021 0.00013 126 4YZ 0.00120 0.00416 -0.00058 -0.00436 -0.00421 127 12 H 1S 0.09214 0.04824 -0.09393 -0.04002 -0.11379 128 2S 0.02650 0.01295 -0.06655 -0.03155 -0.07493 129 13 H 1S -0.09671 0.07743 -0.08215 0.03224 0.02162 130 2S -0.03361 0.03343 -0.04654 0.02158 0.00552 131 14 H 1S 0.00000 -0.08711 -0.06612 0.00000 -0.18735 132 2S 0.00000 -0.03198 -0.04119 0.00000 -0.13277 133 15 H 1S 0.09671 0.07743 -0.08215 -0.03224 0.02162 134 2S 0.03361 0.03343 -0.04654 -0.02158 0.00552 135 16 H 1S -0.09214 0.04824 -0.09393 0.04002 -0.11379 136 2S -0.02650 0.01295 -0.06655 0.03155 -0.07493 137 17 C 1S -0.02947 0.03944 0.01715 -0.01405 -0.01366 138 2S 0.06133 -0.07806 -0.03121 0.02745 0.02814 139 2PX -0.00469 0.01833 0.01719 -0.04927 -0.06281 140 2PY 0.04045 -0.04682 0.04235 0.19168 -0.05332 141 2PZ -0.01925 0.11816 0.16547 -0.13506 -0.12936 142 3S 0.06419 -0.09974 -0.05178 0.03966 0.03728 143 3PX 0.00015 0.00640 0.00753 -0.01701 -0.02404 144 3PY 0.02726 -0.01229 0.03168 0.08846 -0.01309 145 3PZ -0.00624 0.03674 0.06519 -0.04832 -0.05526 146 4XX 0.00153 -0.00573 -0.00809 0.00595 0.00833 147 4YY -0.00013 -0.00183 -0.00075 0.00286 -0.00143 148 4ZZ -0.00156 0.00909 0.00930 -0.00635 -0.00585 149 4XY 0.00092 -0.00111 0.00075 0.00451 0.00051 150 4XZ -0.00045 0.00282 0.00394 -0.00165 -0.00210 151 4YZ 0.00265 -0.00780 -0.00370 0.01375 0.00027 152 18 H 1S 0.02013 -0.05874 -0.07613 0.02098 0.04205 153 2S 0.00392 -0.02644 -0.04381 0.01522 0.02080 154 19 H 1S 0.02482 -0.05860 -0.05966 0.05367 0.07516 155 2S 0.00980 -0.02683 -0.03289 0.03967 0.05114 156 20 H 1S 0.03921 -0.04761 0.02155 0.10182 -0.03501 157 2S 0.00861 -0.02483 0.01126 0.05979 -0.03395 21 22 23 24 25 O O O O O Eigenvalues -- -0.45941 -0.43998 -0.41219 -0.41017 -0.40231 1 1 C 1S -0.00105 0.00005 -0.00206 -0.01004 0.00683 2 2S 0.00275 -0.00054 0.00111 0.02708 -0.01635 3 2PX 0.26431 0.00031 -0.14446 0.14365 0.25064 4 2PY 0.01435 0.15077 0.12278 0.00428 0.12828 5 2PZ 0.06548 -0.03529 0.00454 -0.13136 0.09053 6 3S 0.00473 -0.00210 -0.00768 0.03139 -0.03640 7 3PX 0.11949 0.00067 -0.06809 0.06695 0.11101 8 3PY 0.00664 0.06753 0.05378 0.02217 0.05190 9 3PZ 0.02729 -0.02270 0.00708 -0.05869 0.04283 10 4XX -0.00221 -0.00338 0.00232 -0.00848 -0.00507 11 4YY 0.00229 0.00873 0.00375 0.00555 0.00627 12 4ZZ 0.00002 -0.00478 -0.00640 0.00273 0.00023 13 4XY -0.00822 0.00199 0.00494 -0.00280 -0.00262 14 4XZ 0.00465 -0.00114 -0.00653 0.00324 0.01435 15 4YZ -0.00405 -0.00273 -0.00329 0.00692 -0.00851 16 2 H 1S 0.12529 -0.04358 -0.08230 0.00685 0.12483 17 2S 0.08885 -0.03378 -0.06779 -0.00106 0.11411 18 3 H 1S 0.02137 0.10171 0.06447 0.03590 0.08017 19 2S 0.01586 0.08461 0.05369 0.01331 0.07269 20 4 H 1S -0.12076 -0.02318 0.07308 -0.10676 -0.14141 21 2S -0.08992 -0.01795 0.05850 -0.09096 -0.11562 22 5 N 1S -0.01008 0.01550 0.00000 0.00000 0.00000 23 2S 0.02053 -0.03400 0.00000 0.00000 0.00000 24 2PX 0.26662 0.01563 0.00000 0.00000 0.00000 25 2PY -0.03605 -0.05123 0.00000 0.00000 0.00000 26 2PZ 0.00000 0.00000 -0.10518 0.18036 -0.14774 27 3S 0.04706 -0.07224 0.00000 0.00000 0.00000 28 3PX 0.15059 0.00957 0.00000 0.00000 0.00000 29 3PY -0.02478 -0.01739 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 -0.01298 0.07201 -0.04662 31 4XX -0.00883 0.00000 0.00000 0.00000 0.00000 32 4YY 0.00304 0.01251 0.00000 0.00000 0.00000 33 4ZZ 0.00467 -0.00757 0.00000 0.00000 0.00000 34 4XY 0.00211 0.00040 0.00000 0.00000 0.00000 35 4XZ 0.00000 0.00000 -0.00503 0.00288 0.01433 36 4YZ 0.00000 0.00000 -0.00543 0.00824 -0.00322 37 6 C 1S 0.00075 -0.06953 0.00000 0.00000 0.00000 38 2S 0.00018 0.15211 0.00000 0.00000 0.00000 39 2PX 0.11728 0.00900 0.00000 0.00000 0.00000 40 2PY 0.01914 -0.03577 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.22399 -0.03793 0.10721 42 3S -0.01601 0.22134 0.00000 0.00000 0.00000 43 3PX 0.05052 0.00382 0.00000 0.00000 0.00000 44 3PY -0.01460 -0.00417 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 -0.02332 0.02414 -0.02499 46 4XX 0.00052 -0.00476 0.00000 0.00000 0.00000 47 4YY 0.00128 -0.00357 0.00000 0.00000 0.00000 48 4ZZ -0.00238 -0.00670 0.00000 0.00000 0.00000 49 4XY 0.00894 0.00066 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 -0.00158 0.00094 0.00170 51 4YZ 0.00000 0.00000 -0.01457 -0.00276 -0.00673 52 7 C 1S 0.00759 0.02800 0.02284 0.01072 0.00749 53 2S -0.01513 -0.05558 -0.04640 -0.02975 -0.01216 54 2PX 0.04115 0.00621 -0.00065 0.00444 -0.01438 55 2PY -0.02370 0.00617 -0.03632 0.21980 -0.12040 56 2PZ 0.00918 0.12692 -0.20405 -0.09829 -0.03559 57 3S -0.03214 -0.06365 -0.13266 -0.00110 -0.06255 58 3PX 0.02527 0.00153 0.00221 -0.00173 -0.01416 59 3PY 0.00617 -0.02576 -0.04399 0.07966 -0.05983 60 3PZ 0.00320 0.01526 -0.08990 -0.00487 -0.03263 61 4XX 0.00066 0.00253 0.00167 -0.00031 0.00108 62 4YY 0.00122 0.00036 -0.00177 -0.00361 0.00159 63 4ZZ -0.00145 0.00085 0.00562 0.00973 -0.00264 64 4XY 0.00214 0.00018 0.00008 -0.00053 -0.00070 65 4XZ 0.00258 0.00094 -0.00034 0.00012 0.00018 66 4YZ 0.00005 0.01504 -0.00384 -0.00233 0.00029 67 8 C 1S -0.00727 -0.02776 0.01085 0.01561 -0.00344 68 2S 0.01448 0.05632 -0.02707 -0.03411 0.00611 69 2PX 0.01725 -0.00302 0.00083 -0.01219 0.00101 70 2PY 0.00805 -0.09225 0.02029 -0.21870 0.11086 71 2PZ 0.01671 -0.19831 -0.19971 -0.05324 -0.07130 72 3S 0.03121 0.06450 -0.03796 -0.06189 0.01275 73 3PX 0.00513 -0.00161 0.00007 -0.00270 0.00193 74 3PY 0.01167 -0.05201 0.02556 -0.05401 0.03499 75 3PZ 0.00554 -0.04818 -0.05932 -0.03658 -0.01305 76 4XX -0.00060 -0.00223 -0.00007 0.00084 -0.00047 77 4YY -0.00155 -0.00105 -0.00178 -0.00456 0.00102 78 4ZZ 0.00058 0.00262 0.00667 0.00853 -0.00067 79 4XY 0.00104 0.00031 -0.00008 -0.00034 -0.00005 80 4XZ 0.00051 0.00075 0.00015 0.00006 0.00013 81 4YZ 0.00069 0.01317 0.00263 -0.00059 0.00206 82 9 C 1S 0.00579 0.04311 0.00000 0.00000 0.00000 83 2S -0.01117 -0.09011 0.00000 0.00000 0.00000 84 2PX 0.01273 -0.00399 0.00000 0.00000 0.00000 85 2PY 0.05328 -0.11338 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.19092 -0.08747 0.13167 87 3S -0.01587 -0.13370 0.00000 0.00000 0.00000 88 3PX 0.00708 -0.00112 0.00000 0.00000 0.00000 89 3PY 0.01223 -0.03784 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.04242 -0.07139 0.05569 91 4XX 0.00058 0.00318 0.00000 0.00000 0.00000 92 4YY -0.00189 -0.00350 0.00000 0.00000 0.00000 93 4ZZ 0.00129 0.00959 0.00000 0.00000 0.00000 94 4XY 0.00073 -0.00022 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00037 0.00043 0.00034 96 4YZ 0.00000 0.00000 0.01041 0.00560 0.00218 97 10 C 1S -0.00727 -0.02776 -0.01085 -0.01561 0.00344 98 2S 0.01448 0.05632 0.02707 0.03411 -0.00611 99 2PX 0.01725 -0.00302 -0.00083 0.01219 -0.00101 100 2PY 0.00805 -0.09225 -0.02029 0.21870 -0.11086 101 2PZ -0.01671 0.19831 -0.19971 -0.05324 -0.07130 102 3S 0.03121 0.06450 0.03796 0.06189 -0.01275 103 3PX 0.00513 -0.00161 -0.00007 0.00270 -0.00193 104 3PY 0.01167 -0.05201 -0.02556 0.05401 -0.03499 105 3PZ -0.00554 0.04818 -0.05932 -0.03658 -0.01305 106 4XX -0.00060 -0.00223 0.00007 -0.00084 0.00047 107 4YY -0.00155 -0.00105 0.00178 0.00456 -0.00102 108 4ZZ 0.00058 0.00262 -0.00667 -0.00853 0.00067 109 4XY 0.00104 0.00031 0.00008 0.00034 0.00005 110 4XZ -0.00051 -0.00075 0.00015 0.00006 0.00013 111 4YZ -0.00069 -0.01317 0.00263 -0.00059 0.00206 112 11 C 1S 0.00759 0.02800 -0.02284 -0.01072 -0.00749 113 2S -0.01513 -0.05558 0.04640 0.02975 0.01216 114 2PX 0.04115 0.00621 0.00065 -0.00444 0.01438 115 2PY -0.02370 0.00617 0.03632 -0.21980 0.12040 116 2PZ -0.00918 -0.12692 -0.20405 -0.09829 -0.03559 117 3S -0.03214 -0.06365 0.13266 0.00110 0.06255 118 3PX 0.02527 0.00153 -0.00221 0.00173 0.01416 119 3PY 0.00617 -0.02576 0.04399 -0.07966 0.05983 120 3PZ -0.00320 -0.01526 -0.08990 -0.00487 -0.03263 121 4XX 0.00066 0.00253 -0.00167 0.00031 -0.00108 122 4YY 0.00122 0.00036 0.00177 0.00361 -0.00159 123 4ZZ -0.00145 0.00085 -0.00562 -0.00973 0.00264 124 4XY 0.00214 0.00018 -0.00008 0.00053 0.00070 125 4XZ -0.00258 -0.00094 -0.00034 0.00012 0.00018 126 4YZ -0.00005 -0.01504 -0.00384 -0.00233 0.00029 127 12 H 1S -0.01559 -0.10362 -0.08477 -0.11316 0.02539 128 2S -0.00936 -0.09057 -0.09209 -0.11410 0.01798 129 13 H 1S -0.00311 0.15890 -0.09117 -0.07870 -0.00959 130 2S -0.00315 0.12456 -0.08926 -0.07299 -0.00998 131 14 H 1S -0.03621 0.01880 0.00000 0.00000 0.00000 132 2S -0.02829 0.02680 0.00000 0.00000 0.00000 133 15 H 1S -0.00311 0.15890 0.09117 0.07870 0.00959 134 2S -0.00315 0.12456 0.08926 0.07299 0.00998 135 16 H 1S -0.01559 -0.10362 0.08477 0.11316 -0.02539 136 2S -0.00936 -0.09057 0.09209 0.11410 -0.01798 137 17 C 1S -0.00105 0.00005 0.00206 0.01004 -0.00683 138 2S 0.00275 -0.00054 -0.00111 -0.02708 0.01635 139 2PX 0.26431 0.00031 0.14446 -0.14365 -0.25064 140 2PY 0.01435 0.15077 -0.12278 -0.00428 -0.12828 141 2PZ -0.06548 0.03529 0.00454 -0.13136 0.09053 142 3S 0.00473 -0.00210 0.00768 -0.03139 0.03640 143 3PX 0.11949 0.00067 0.06809 -0.06695 -0.11101 144 3PY 0.00664 0.06753 -0.05378 -0.02217 -0.05190 145 3PZ -0.02729 0.02270 0.00708 -0.05869 0.04283 146 4XX -0.00221 -0.00338 -0.00232 0.00848 0.00507 147 4YY 0.00229 0.00873 -0.00375 -0.00555 -0.00627 148 4ZZ 0.00002 -0.00478 0.00640 -0.00273 -0.00023 149 4XY -0.00822 0.00199 -0.00494 0.00280 0.00262 150 4XZ -0.00465 0.00114 -0.00653 0.00324 0.01435 151 4YZ 0.00405 0.00273 -0.00329 0.00692 -0.00851 152 18 H 1S 0.12529 -0.04358 0.08230 -0.00685 -0.12483 153 2S 0.08885 -0.03378 0.06779 0.00106 -0.11411 154 19 H 1S -0.12076 -0.02318 -0.07308 0.10676 0.14141 155 2S -0.08992 -0.01795 -0.05850 0.09096 0.11562 156 20 H 1S 0.02137 0.10171 -0.06447 -0.03590 -0.08017 157 2S 0.01586 0.08461 -0.05369 -0.01331 -0.07269 26 27 28 29 30 O O O O O Eigenvalues -- -0.39089 -0.37751 -0.35385 -0.34515 -0.32536 1 1 C 1S 0.01352 0.00773 -0.00175 -0.00043 0.00553 2 2S -0.03221 -0.01919 0.00417 0.00075 -0.01392 3 2PX -0.03262 0.01616 -0.10069 -0.01940 0.00465 4 2PY 0.23366 -0.19477 -0.00885 -0.04153 -0.00034 5 2PZ -0.03051 0.23277 0.00465 -0.04687 0.10881 6 3S -0.04566 -0.02869 0.00649 0.00735 -0.03181 7 3PX -0.01826 0.00736 -0.05484 -0.01395 0.00065 8 3PY 0.09438 -0.09123 0.00417 -0.02890 0.00802 9 3PZ -0.02511 0.10681 -0.00075 -0.02537 0.05906 10 4XX -0.00524 0.01194 0.00445 -0.00078 0.00421 11 4YY 0.01821 -0.01677 -0.00202 -0.00466 -0.00306 12 4ZZ -0.01115 0.00655 -0.00197 0.00379 0.00042 13 4XY 0.00333 -0.00332 -0.00092 -0.00035 -0.00008 14 4XZ -0.00234 0.00687 -0.00699 -0.00220 0.00301 15 4YZ -0.00312 -0.00550 0.00062 -0.00051 -0.00360 16 2 H 1S -0.08242 0.14249 -0.04287 -0.01440 0.04482 17 2S -0.06109 0.12633 -0.03049 -0.00469 0.04124 18 3 H 1S 0.15642 -0.15567 -0.01510 -0.02925 -0.01882 19 2S 0.15977 -0.12724 -0.02013 -0.02853 -0.01570 20 4 H 1S -0.02595 0.06068 0.06648 0.00786 0.01860 21 2S -0.01822 0.05440 0.05248 0.00499 0.01641 22 5 N 1S 0.00344 0.00000 -0.00836 0.01585 0.00000 23 2S -0.00976 0.00000 0.01621 -0.02896 0.00000 24 2PX 0.01212 0.00000 0.07981 0.00650 0.00000 25 2PY -0.22362 0.00000 -0.02287 0.15329 0.00000 26 2PZ 0.00000 -0.11900 0.00000 0.00000 -0.09166 27 3S 0.00266 0.00000 0.05700 -0.13540 0.00000 28 3PX 0.00912 0.00000 0.05698 0.01071 0.00000 29 3PY -0.12168 0.00000 -0.02194 0.10785 0.00000 30 3PZ 0.00000 -0.04628 0.00000 0.00000 -0.01937 31 4XX -0.00146 0.00000 -0.00150 0.00211 0.00000 32 4YY 0.01529 0.00000 -0.00066 0.00060 0.00000 33 4ZZ -0.01482 0.00000 -0.00086 0.00485 0.00000 34 4XY 0.00166 0.00000 -0.00983 -0.00464 0.00000 35 4XZ 0.00000 0.00325 0.00000 0.00000 0.00181 36 4YZ 0.00000 -0.00878 0.00000 0.00000 -0.01135 37 6 C 1S 0.00099 0.00000 0.00721 -0.01232 0.00000 38 2S -0.00035 0.00000 -0.01740 0.03220 0.00000 39 2PX 0.03749 0.00000 0.24564 0.05788 0.00000 40 2PY 0.24776 0.00000 -0.00214 -0.12762 0.00000 41 2PZ 0.00000 -0.04630 0.00000 0.00000 0.26523 42 3S -0.00801 0.00000 -0.01082 0.00582 0.00000 43 3PX 0.01196 0.00000 0.13040 0.04055 0.00000 44 3PY 0.03799 0.00000 -0.03637 0.05557 0.00000 45 3PZ 0.00000 -0.07789 0.00000 0.00000 0.06758 46 4XX -0.00205 0.00000 -0.00048 0.00132 0.00000 47 4YY 0.00460 0.00000 0.00529 -0.01760 0.00000 48 4ZZ -0.00363 0.00000 -0.00301 0.01315 0.00000 49 4XY 0.00112 0.00000 -0.00532 -0.00447 0.00000 50 4XZ 0.00000 -0.00019 0.00000 0.00000 -0.00039 51 4YZ 0.00000 -0.00468 0.00000 0.00000 -0.01340 52 7 C 1S -0.00211 0.00111 -0.00593 0.01307 0.00450 53 2S 0.00440 -0.00095 0.01436 -0.03338 -0.01572 54 2PX 0.01179 0.00358 0.19801 0.07566 -0.00640 55 2PY 0.01672 0.09181 -0.08258 0.23235 -0.02198 56 2PZ -0.13763 -0.04566 0.00750 -0.00987 -0.22720 57 3S -0.01810 -0.03621 0.00736 -0.00734 -0.00737 58 3PX 0.00796 -0.00111 0.11740 0.04257 -0.00450 59 3PY 0.02985 0.00730 -0.02906 0.07676 -0.03968 60 3PZ -0.05873 -0.05522 -0.01161 0.03713 -0.06847 61 4XX -0.00025 0.00001 -0.00016 -0.00001 -0.00055 62 4YY 0.00433 -0.00329 0.00100 -0.00487 -0.00146 63 4ZZ -0.00176 0.00491 -0.00315 0.01102 0.00804 64 4XY 0.00041 -0.00016 -0.00266 -0.00173 -0.00024 65 4XZ 0.00047 0.00017 0.00854 0.00242 -0.00083 66 4YZ -0.00641 0.00244 0.00035 -0.00283 -0.01926 67 8 C 1S -0.00180 0.01336 0.00341 -0.00595 -0.00552 68 2S 0.00586 -0.03182 -0.00619 0.00841 0.01899 69 2PX 0.00825 -0.00428 0.18791 0.05584 -0.00150 70 2PY 0.01202 -0.07252 0.06920 -0.24802 -0.02092 71 2PZ 0.10238 -0.12733 -0.01455 0.02960 0.22737 72 3S 0.01873 -0.04801 -0.01406 0.03460 -0.01385 73 3PX 0.00492 -0.00075 0.10604 0.03573 -0.00200 74 3PY 0.02663 -0.01696 0.01854 -0.07835 -0.03071 75 3PZ 0.02284 -0.02808 -0.00711 0.02273 0.06125 76 4XX 0.00037 0.00028 0.00072 -0.00088 0.00075 77 4YY -0.00380 -0.00172 0.00408 -0.01240 0.00096 78 4ZZ 0.00194 0.00689 -0.00497 0.01481 -0.00807 79 4XY 0.00004 -0.00006 0.00482 0.00084 -0.00022 80 4XZ -0.00014 0.00026 0.00639 0.00261 -0.00090 81 4YZ -0.00792 0.00443 -0.00109 0.00298 -0.01858 82 9 C 1S -0.01999 0.00000 0.00137 -0.00427 0.00000 83 2S 0.04447 0.00000 -0.00619 0.01911 0.00000 84 2PX 0.01287 0.00000 0.17012 0.07781 0.00000 85 2PY 0.15428 0.00000 -0.10572 0.26435 0.00000 86 2PZ 0.00000 0.08045 0.00000 0.00000 -0.25784 87 3S 0.07394 0.00000 0.00202 -0.01461 0.00000 88 3PX 0.00540 0.00000 0.09932 0.04062 0.00000 89 3PY 0.04605 0.00000 -0.02621 0.05074 0.00000 90 3PZ 0.00000 0.01504 0.00000 0.00000 -0.09680 91 4XX -0.00086 0.00000 0.00016 0.00135 0.00000 92 4YY -0.00503 0.00000 0.00763 -0.02466 0.00000 93 4ZZ 0.00010 0.00000 -0.00514 0.01544 0.00000 94 4XY 0.00008 0.00000 0.00850 0.00149 0.00000 95 4XZ 0.00000 0.00042 0.00000 0.00000 -0.00042 96 4YZ 0.00000 0.00823 0.00000 0.00000 -0.01114 97 10 C 1S -0.00180 -0.01336 0.00341 -0.00595 0.00552 98 2S 0.00586 0.03182 -0.00619 0.00841 -0.01899 99 2PX 0.00825 0.00428 0.18791 0.05584 0.00150 100 2PY 0.01202 0.07252 0.06920 -0.24802 0.02092 101 2PZ -0.10238 -0.12733 0.01455 -0.02960 0.22737 102 3S 0.01873 0.04801 -0.01406 0.03460 0.01385 103 3PX 0.00492 0.00075 0.10604 0.03573 0.00200 104 3PY 0.02663 0.01696 0.01854 -0.07835 0.03071 105 3PZ -0.02284 -0.02808 0.00711 -0.02273 0.06125 106 4XX 0.00037 -0.00028 0.00072 -0.00088 -0.00075 107 4YY -0.00380 0.00172 0.00408 -0.01240 -0.00096 108 4ZZ 0.00194 -0.00689 -0.00497 0.01481 0.00807 109 4XY 0.00004 0.00006 0.00482 0.00084 0.00022 110 4XZ 0.00014 0.00026 -0.00639 -0.00261 -0.00090 111 4YZ 0.00792 0.00443 0.00109 -0.00298 -0.01858 112 11 C 1S -0.00211 -0.00111 -0.00593 0.01307 -0.00450 113 2S 0.00440 0.00095 0.01436 -0.03338 0.01572 114 2PX 0.01179 -0.00358 0.19801 0.07566 0.00640 115 2PY 0.01672 -0.09181 -0.08258 0.23235 0.02198 116 2PZ 0.13763 -0.04566 -0.00750 0.00987 -0.22720 117 3S -0.01810 0.03621 0.00736 -0.00734 0.00737 118 3PX 0.00796 0.00111 0.11740 0.04257 0.00450 119 3PY 0.02985 -0.00730 -0.02906 0.07676 0.03968 120 3PZ 0.05873 -0.05522 0.01161 -0.03713 -0.06847 121 4XX -0.00025 -0.00001 -0.00016 -0.00001 0.00055 122 4YY 0.00433 0.00329 0.00100 -0.00487 0.00146 123 4ZZ -0.00176 -0.00491 -0.00315 0.01102 -0.00804 124 4XY 0.00041 0.00016 -0.00266 -0.00173 0.00024 125 4XZ -0.00047 0.00017 -0.00854 -0.00242 -0.00083 126 4YZ 0.00641 0.00244 -0.00035 0.00283 -0.01926 127 12 H 1S 0.07441 -0.03759 -0.02505 0.07618 -0.14351 128 2S 0.04663 -0.01040 -0.03157 0.09869 -0.16332 129 13 H 1S -0.06057 -0.08447 -0.02417 0.07926 0.14262 130 2S -0.05712 -0.09295 -0.02423 0.08476 0.16471 131 14 H 1S -0.07735 0.00000 0.06977 -0.19555 0.00000 132 2S -0.08109 0.00000 0.07540 -0.21699 0.00000 133 15 H 1S -0.06057 0.08447 -0.02417 0.07926 -0.14262 134 2S -0.05712 0.09295 -0.02423 0.08476 -0.16471 135 16 H 1S 0.07441 0.03759 -0.02505 0.07618 0.14351 136 2S 0.04663 0.01040 -0.03157 0.09869 0.16332 137 17 C 1S 0.01352 -0.00773 -0.00175 -0.00043 -0.00553 138 2S -0.03221 0.01919 0.00417 0.00075 0.01392 139 2PX -0.03262 -0.01616 -0.10069 -0.01940 -0.00465 140 2PY 0.23366 0.19477 -0.00885 -0.04153 0.00034 141 2PZ 0.03051 0.23277 -0.00465 0.04687 0.10881 142 3S -0.04566 0.02869 0.00649 0.00735 0.03181 143 3PX -0.01826 -0.00736 -0.05484 -0.01395 -0.00065 144 3PY 0.09438 0.09123 0.00417 -0.02890 -0.00802 145 3PZ 0.02511 0.10681 0.00075 0.02537 0.05906 146 4XX -0.00524 -0.01194 0.00445 -0.00078 -0.00421 147 4YY 0.01821 0.01677 -0.00202 -0.00466 0.00306 148 4ZZ -0.01115 -0.00655 -0.00197 0.00379 -0.00042 149 4XY 0.00333 0.00332 -0.00092 -0.00035 0.00008 150 4XZ 0.00234 0.00687 0.00699 0.00220 0.00301 151 4YZ 0.00312 -0.00550 -0.00062 0.00051 -0.00360 152 18 H 1S -0.08242 -0.14249 -0.04287 -0.01440 -0.04482 153 2S -0.06109 -0.12633 -0.03049 -0.00469 -0.04124 154 19 H 1S -0.02595 -0.06068 0.06648 0.00786 -0.01860 155 2S -0.01822 -0.05440 0.05248 0.00499 -0.01641 156 20 H 1S 0.15642 0.15567 -0.01510 -0.02925 0.01882 157 2S 0.15977 0.12724 -0.02013 -0.02853 0.01570 31 32 33 34 35 O O O V V Eigenvalues -- -0.27578 -0.23628 -0.18435 0.01342 0.02686 1 1 C 1S 0.00127 0.00021 0.00618 0.00096 -0.01044 2 2S -0.00273 -0.00190 -0.01475 0.00410 0.02027 3 2PX -0.11382 0.01902 -0.04783 -0.03804 -0.02659 4 2PY -0.00592 0.00128 0.01240 0.00334 -0.01345 5 2PZ -0.00276 0.00115 0.01822 -0.00287 -0.02428 6 3S 0.00232 0.01046 -0.02855 -0.05413 0.10889 7 3PX -0.05609 0.01811 0.02431 -0.06489 -0.12042 8 3PY 0.00343 -0.01114 0.00183 0.05569 -0.00560 9 3PZ -0.00915 0.00360 0.01459 -0.01607 -0.02762 10 4XX 0.00759 -0.00068 0.00807 0.00151 -0.00478 11 4YY -0.00389 0.00040 -0.00235 -0.00073 0.00058 12 4ZZ -0.00295 0.00030 -0.00468 -0.00056 0.00226 13 4XY -0.00450 0.00057 -0.00527 -0.00219 0.00074 14 4XZ -0.01751 0.00100 -0.02115 -0.00142 0.01245 15 4YZ -0.00088 0.00013 -0.00131 -0.00060 -0.00087 16 2 H 1S -0.07166 0.00626 -0.06334 -0.00431 0.03093 17 2S -0.07194 -0.01431 -0.12463 0.10203 0.11777 18 3 H 1S -0.02250 0.00254 -0.01164 -0.00520 0.00331 19 2S -0.03209 0.00854 -0.01158 -0.03533 -0.01660 20 4 H 1S 0.09532 -0.01082 0.07920 0.01471 -0.03924 21 2S 0.11016 0.00352 0.17196 -0.04685 -0.22206 22 5 N 1S -0.01126 0.00000 -0.01627 0.00000 0.01047 23 2S 0.02493 0.00000 0.03574 0.00000 -0.01872 24 2PX 0.31920 0.00000 0.41646 0.00000 -0.17605 25 2PY 0.02986 0.00000 0.01860 0.00000 -0.01907 26 2PZ 0.00000 -0.00097 0.00000 0.00295 0.00000 27 3S 0.04081 0.00000 0.06069 0.00000 -0.06435 28 3PX 0.25464 0.00000 0.34731 0.00000 -0.17988 29 3PY 0.01789 0.00000 0.03691 0.00000 -0.05087 30 3PZ 0.00000 -0.01624 0.00000 0.06511 0.00000 31 4XX -0.00436 0.00000 -0.00449 0.00000 0.00050 32 4YY 0.00141 0.00000 -0.00010 0.00000 0.00365 33 4ZZ 0.00091 0.00000 0.00017 0.00000 0.00263 34 4XY -0.01264 0.00000 0.00474 0.00000 -0.02140 35 4XZ 0.00000 -0.00102 0.00000 0.00336 0.00000 36 4YZ 0.00000 0.00004 0.00000 -0.00006 0.00000 37 6 C 1S 0.00410 0.00000 0.00379 0.00000 -0.00058 38 2S -0.00909 0.00000 -0.01259 0.00000 0.00916 39 2PX 0.25351 0.00000 -0.16316 0.00000 0.38439 40 2PY -0.04668 0.00000 -0.00929 0.00000 -0.01771 41 2PZ 0.00000 0.00298 0.00000 0.00127 0.00000 42 3S -0.01570 0.00000 0.01111 0.00000 -0.03400 43 3PX 0.15328 0.00000 -0.10696 0.00000 0.45248 44 3PY -0.00973 0.00000 0.03341 0.00000 -0.06899 45 3PZ 0.00000 0.01096 0.00000 -0.02578 0.00000 46 4XX 0.00238 0.00000 0.00360 0.00000 -0.00033 47 4YY -0.00296 0.00000 -0.00241 0.00000 0.00042 48 4ZZ 0.00128 0.00000 -0.00041 0.00000 0.00061 49 4XY 0.01306 0.00000 0.02649 0.00000 0.00011 50 4XZ 0.00000 -0.01936 0.00000 0.03084 0.00000 51 4YZ 0.00000 0.00094 0.00000 -0.00209 0.00000 52 7 C 1S -0.00125 0.00045 -0.00110 -0.00068 0.00132 53 2S 0.00127 -0.00118 0.00026 0.00135 0.00009 54 2PX 0.02292 0.29562 -0.20865 -0.30603 -0.14698 55 2PY 0.01315 -0.01390 0.01421 0.01580 0.00429 56 2PZ 0.00173 -0.00590 0.00113 0.00357 0.00411 57 3S 0.01100 0.00144 0.01948 -0.00104 -0.03179 58 3PX 0.01587 0.21604 -0.18187 -0.41879 -0.18656 59 3PY 0.00429 -0.00404 -0.00312 0.00297 0.02602 60 3PZ 0.00584 -0.00124 0.01037 -0.00070 -0.00285 61 4XX 0.00095 -0.00074 -0.00057 -0.00145 0.00192 62 4YY -0.00219 0.00062 -0.00031 0.00170 -0.00153 63 4ZZ 0.00111 0.00018 0.00061 -0.00011 0.00006 64 4XY 0.01178 -0.00954 -0.00571 -0.01876 0.02040 65 4XZ 0.00623 -0.00094 -0.00599 0.00080 0.01820 66 4YZ -0.00088 -0.00002 -0.00009 -0.00013 -0.00109 67 8 C 1S 0.00138 -0.00007 0.00077 0.00015 0.00033 68 2S -0.00343 -0.00002 -0.00135 0.00035 -0.00211 69 2PX -0.18351 0.29105 0.07497 0.31720 -0.19126 70 2PY -0.00571 -0.01341 -0.00837 -0.01466 0.01010 71 2PZ 0.00121 -0.00080 -0.00036 -0.00214 0.00114 72 3S -0.00558 0.00224 -0.01727 -0.00888 0.02154 73 3PX -0.12547 0.20719 0.05619 0.42217 -0.26270 74 3PY -0.00037 -0.00604 -0.01168 -0.02942 0.02506 75 3PZ 0.00129 -0.00240 -0.00238 -0.00020 0.00874 76 4XX 0.00041 0.00073 -0.00101 -0.00123 -0.00149 77 4YY -0.00068 -0.00076 0.00095 0.00116 0.00155 78 4ZZ 0.00065 -0.00002 0.00014 0.00014 0.00008 79 4XY 0.00519 0.01033 -0.01419 -0.01712 -0.01838 80 4XZ -0.00820 -0.00160 0.00816 -0.00107 0.01752 81 4YZ 0.00060 -0.00018 -0.00023 0.00028 -0.00037 82 9 C 1S -0.00027 0.00000 -0.00033 0.00000 0.00052 83 2S 0.00082 0.00000 0.00045 0.00000 -0.00030 84 2PX -0.26388 0.00000 0.26191 0.00000 0.35003 85 2PY 0.01890 0.00000 -0.01064 0.00000 -0.01589 86 2PZ 0.00000 -0.00127 0.00000 0.00137 0.00000 87 3S 0.00012 0.00000 0.00465 0.00000 -0.01325 88 3PX -0.17275 0.00000 0.21314 0.00000 0.48801 89 3PY 0.00908 0.00000 -0.00459 0.00000 -0.03293 90 3PZ 0.00000 -0.00354 0.00000 0.00621 0.00000 91 4XX -0.00042 0.00000 -0.00002 0.00000 -0.00073 92 4YY -0.00049 0.00000 -0.00038 0.00000 0.00114 93 4ZZ 0.00051 0.00000 0.00027 0.00000 -0.00035 94 4XY -0.00675 0.00000 0.00132 0.00000 -0.01107 95 4XZ 0.00000 -0.01810 0.00000 -0.02945 0.00000 96 4YZ 0.00000 0.00079 0.00000 0.00140 0.00000 97 10 C 1S 0.00138 0.00007 0.00077 -0.00015 0.00033 98 2S -0.00343 0.00002 -0.00135 -0.00035 -0.00211 99 2PX -0.18351 -0.29105 0.07497 -0.31720 -0.19126 100 2PY -0.00571 0.01341 -0.00837 0.01466 0.01010 101 2PZ -0.00121 -0.00080 0.00036 -0.00214 -0.00114 102 3S -0.00558 -0.00224 -0.01727 0.00888 0.02154 103 3PX -0.12547 -0.20719 0.05619 -0.42217 -0.26270 104 3PY -0.00037 0.00604 -0.01168 0.02942 0.02506 105 3PZ -0.00129 -0.00240 0.00238 -0.00020 -0.00874 106 4XX 0.00041 -0.00073 -0.00101 0.00123 -0.00149 107 4YY -0.00068 0.00076 0.00095 -0.00116 0.00155 108 4ZZ 0.00065 0.00002 0.00014 -0.00014 0.00008 109 4XY 0.00519 -0.01033 -0.01419 0.01712 -0.01838 110 4XZ 0.00820 -0.00160 -0.00816 -0.00107 -0.01752 111 4YZ -0.00060 -0.00018 0.00023 0.00028 0.00037 112 11 C 1S -0.00125 -0.00045 -0.00110 0.00068 0.00132 113 2S 0.00127 0.00118 0.00026 -0.00135 0.00009 114 2PX 0.02292 -0.29562 -0.20865 0.30603 -0.14698 115 2PY 0.01315 0.01390 0.01421 -0.01580 0.00429 116 2PZ -0.00173 -0.00590 -0.00113 0.00357 -0.00411 117 3S 0.01100 -0.00144 0.01948 0.00104 -0.03179 118 3PX 0.01587 -0.21604 -0.18187 0.41879 -0.18656 119 3PY 0.00429 0.00404 -0.00312 -0.00297 0.02602 120 3PZ -0.00584 -0.00124 -0.01037 -0.00070 0.00285 121 4XX 0.00095 0.00074 -0.00057 0.00145 0.00192 122 4YY -0.00219 -0.00062 -0.00031 -0.00170 -0.00153 123 4ZZ 0.00111 -0.00018 0.00061 0.00011 0.00006 124 4XY 0.01178 0.00954 -0.00571 0.01876 0.02040 125 4XZ -0.00623 -0.00094 0.00599 0.00080 -0.01820 126 4YZ 0.00088 -0.00002 0.00009 -0.00013 0.00109 127 12 H 1S 0.00509 -0.00138 0.00205 -0.00048 0.00146 128 2S 0.00865 -0.00187 0.00857 0.00230 0.00499 129 13 H 1S 0.00404 0.00098 0.00124 -0.00055 0.00157 130 2S 0.00572 0.00109 0.00146 -0.00025 0.00943 131 14 H 1S -0.00584 0.00000 -0.00140 0.00000 0.00051 132 2S -0.00774 0.00000 -0.00081 0.00000 0.00047 133 15 H 1S 0.00404 -0.00098 0.00124 0.00055 0.00157 134 2S 0.00572 -0.00109 0.00146 0.00025 0.00943 135 16 H 1S 0.00509 0.00138 0.00205 0.00048 0.00146 136 2S 0.00865 0.00187 0.00857 -0.00230 0.00499 137 17 C 1S 0.00127 -0.00021 0.00618 -0.00096 -0.01044 138 2S -0.00273 0.00190 -0.01475 -0.00410 0.02027 139 2PX -0.11382 -0.01902 -0.04783 0.03804 -0.02659 140 2PY -0.00592 -0.00128 0.01240 -0.00334 -0.01345 141 2PZ 0.00276 0.00115 -0.01822 -0.00287 0.02428 142 3S 0.00232 -0.01046 -0.02855 0.05413 0.10889 143 3PX -0.05609 -0.01811 0.02431 0.06489 -0.12042 144 3PY 0.00343 0.01114 0.00183 -0.05569 -0.00560 145 3PZ 0.00915 0.00360 -0.01459 -0.01607 0.02762 146 4XX 0.00759 0.00068 0.00807 -0.00151 -0.00478 147 4YY -0.00389 -0.00040 -0.00235 0.00073 0.00058 148 4ZZ -0.00295 -0.00030 -0.00468 0.00056 0.00226 149 4XY -0.00450 -0.00057 -0.00527 0.00219 0.00074 150 4XZ 0.01751 0.00100 0.02115 -0.00142 -0.01245 151 4YZ 0.00088 0.00013 0.00131 -0.00060 0.00087 152 18 H 1S -0.07166 -0.00626 -0.06334 0.00431 0.03093 153 2S -0.07194 0.01431 -0.12463 -0.10203 0.11777 154 19 H 1S 0.09532 0.01082 0.07920 -0.01471 -0.03924 155 2S 0.11016 -0.00352 0.17196 0.04685 -0.22206 156 20 H 1S -0.02250 -0.00254 -0.01164 0.00520 0.00331 157 2S -0.03209 -0.00854 -0.01158 0.03533 -0.01660 36 37 38 39 40 V V V V V Eigenvalues -- 0.08725 0.10947 0.12096 0.12860 0.15644 1 1 C 1S -0.08243 0.00430 -0.05870 -0.08028 -0.06730 2 2S 0.10399 0.00177 0.08456 0.08163 0.09304 3 2PX 0.01237 0.03158 -0.00990 -0.00550 -0.09520 4 2PY 0.08921 -0.25787 -0.13303 -0.01996 0.02804 5 2PZ 0.06301 -0.04136 0.06808 0.16974 -0.05544 6 3S 1.25011 -0.20864 0.84515 1.40210 1.14350 7 3PX 0.05908 0.10584 0.00073 -0.01304 -0.24016 8 3PY 0.22253 -0.68303 -0.43684 -0.13130 0.01621 9 3PZ 0.17875 -0.18015 0.28848 0.29650 -0.23589 10 4XX -0.00632 0.00452 -0.00877 -0.00645 -0.00200 11 4YY -0.00846 0.00639 0.00849 -0.01084 -0.00859 12 4ZZ -0.00550 -0.00878 -0.01417 -0.00341 0.00007 13 4XY 0.00010 0.00202 0.00117 -0.00055 -0.00016 14 4XZ -0.00148 -0.00049 -0.00407 0.00178 0.00304 15 4YZ 0.00333 -0.00952 -0.00187 0.00285 -0.00680 16 2 H 1S -0.02280 -0.01268 -0.05923 -0.00871 0.02773 17 2S -0.57353 -0.18762 -0.79814 -0.78289 0.02228 18 3 H 1S -0.02525 0.04338 0.05695 -0.02569 -0.02352 19 2S -0.69869 0.87564 0.34190 -0.34938 -0.57063 20 4 H 1S -0.00344 0.00999 -0.02128 -0.01888 -0.02356 21 2S -0.44900 0.09715 -0.59905 -0.71588 -0.66244 22 5 N 1S 0.01282 0.06294 0.01025 0.00000 0.00000 23 2S -0.02721 -0.11239 0.00223 0.00000 0.00000 24 2PX 0.00943 0.01561 0.02142 0.00000 0.00000 25 2PY 0.03753 -0.02666 -0.09810 0.00000 0.00000 26 2PZ 0.00000 0.00000 0.00000 -0.04817 -0.12488 27 3S 0.01825 -0.77454 -0.11234 0.00000 0.00000 28 3PX -0.01685 0.05000 0.02572 0.00000 0.00000 29 3PY -0.15314 -0.13152 -0.17054 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 -0.27775 -0.51589 31 4XX -0.00584 0.00697 -0.00432 0.00000 0.00000 32 4YY 0.01452 -0.00010 -0.00602 0.00000 0.00000 33 4ZZ 0.00332 0.02366 0.02905 0.00000 0.00000 34 4XY 0.00098 0.00376 0.00177 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 -0.00030 -0.00397 36 4YZ 0.00000 0.00000 0.00000 -0.00348 0.01956 37 6 C 1S -0.01281 0.01108 0.03409 0.00000 0.00000 38 2S 0.04129 -0.02453 -0.05597 0.00000 0.00000 39 2PX -0.00537 0.03267 0.01267 0.00000 0.00000 40 2PY 0.05653 0.02835 -0.02187 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 -0.00284 -0.06386 42 3S 0.10679 -0.18824 -0.10297 0.00000 0.00000 43 3PX -0.02040 0.02593 0.01547 0.00000 0.00000 44 3PY -0.33346 -0.02631 -0.29869 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.02670 0.23127 46 4XX 0.00029 0.00297 -0.00487 0.00000 0.00000 47 4YY -0.01894 -0.01624 0.01679 0.00000 0.00000 48 4ZZ 0.01587 0.01728 0.00946 0.00000 0.00000 49 4XY -0.00054 -0.00314 0.00244 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00008 -0.00423 51 4YZ 0.00000 0.00000 0.00000 0.00343 -0.02649 52 7 C 1S -0.03482 -0.01849 0.00275 0.03184 0.01104 53 2S 0.08384 0.02801 0.01511 -0.06078 -0.05292 54 2PX 0.00024 0.00368 -0.01198 -0.01181 0.02137 55 2PY 0.06170 0.02425 0.01872 -0.06737 0.02765 56 2PZ -0.09353 -0.02776 0.02744 0.14068 -0.12827 57 3S 0.16540 0.24191 -0.18250 -0.49056 0.21122 58 3PX 0.00765 -0.00317 -0.03260 -0.01564 0.01660 59 3PY 0.31241 0.25023 0.09321 -0.15941 0.33125 60 3PZ -0.38223 -0.09004 -0.16630 0.41004 -0.07456 61 4XX 0.00053 0.00050 -0.00055 0.00144 -0.00345 62 4YY 0.00065 0.00959 0.00122 0.00204 0.00785 63 4ZZ -0.00530 -0.01603 0.00299 -0.00509 -0.00410 64 4XY -0.00063 0.00016 -0.00252 0.00058 0.00070 65 4XZ 0.00014 0.00235 0.00055 -0.00048 0.00143 66 4YZ 0.00880 0.00570 -0.01362 -0.00230 0.01233 67 8 C 1S -0.01920 -0.03487 0.03034 0.00377 -0.04871 68 2S 0.01691 0.05559 -0.06251 0.00738 0.06688 69 2PX 0.00415 -0.00349 0.02995 0.00882 -0.01012 70 2PY -0.04351 -0.01928 0.05306 0.04893 -0.04826 71 2PZ -0.05671 -0.07881 0.09897 0.07534 -0.16376 72 3S 0.51240 0.57871 -0.25770 -0.21177 1.00140 73 3PX 0.01187 -0.00047 0.06050 0.01498 -0.01823 74 3PY 0.03753 -0.04014 0.15687 0.13293 -0.18131 75 3PZ -0.02547 -0.14298 0.41459 0.07626 -0.47866 76 4XX -0.00225 -0.00105 -0.00124 0.00179 -0.00274 77 4YY 0.00542 0.00322 -0.00316 -0.00200 -0.00519 78 4ZZ -0.00580 -0.00800 0.01013 0.00033 0.00197 79 4XY 0.00056 0.00040 0.00048 -0.00092 0.00123 80 4XZ -0.00094 -0.00003 -0.00108 0.00030 -0.00022 81 4YZ -0.01004 -0.00582 0.00914 0.00684 -0.00778 82 9 C 1S -0.02377 -0.01179 0.03322 0.00000 0.00000 83 2S 0.05266 0.02156 -0.03797 0.00000 0.00000 84 2PX -0.01082 -0.00335 -0.02669 0.00000 0.00000 85 2PY -0.05101 -0.08955 0.13665 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.03325 0.00282 87 3S 0.14877 0.14445 -0.75491 0.00000 0.00000 88 3PX -0.02578 -0.00893 -0.05062 0.00000 0.00000 89 3PY -0.26121 -0.22627 0.16897 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 -0.03781 0.20814 91 4XX 0.00120 0.00077 0.00243 0.00000 0.00000 92 4YY -0.01283 -0.00936 0.01186 0.00000 0.00000 93 4ZZ 0.00574 0.00603 -0.01088 0.00000 0.00000 94 4XY -0.00039 -0.00071 0.00210 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 -0.00114 0.00111 96 4YZ 0.00000 0.00000 0.00000 -0.00787 0.00298 97 10 C 1S -0.01920 -0.03487 0.03034 -0.00377 0.04871 98 2S 0.01691 0.05559 -0.06251 -0.00738 -0.06688 99 2PX 0.00415 -0.00349 0.02995 -0.00882 0.01012 100 2PY -0.04351 -0.01928 0.05306 -0.04893 0.04826 101 2PZ 0.05671 0.07881 -0.09897 0.07534 -0.16376 102 3S 0.51240 0.57871 -0.25770 0.21177 -1.00140 103 3PX 0.01187 -0.00047 0.06050 -0.01498 0.01823 104 3PY 0.03753 -0.04014 0.15687 -0.13293 0.18131 105 3PZ 0.02547 0.14298 -0.41459 0.07626 -0.47866 106 4XX -0.00225 -0.00105 -0.00124 -0.00179 0.00274 107 4YY 0.00542 0.00322 -0.00316 0.00200 0.00519 108 4ZZ -0.00580 -0.00800 0.01013 -0.00033 -0.00197 109 4XY 0.00056 0.00040 0.00048 0.00092 -0.00123 110 4XZ 0.00094 0.00003 0.00108 0.00030 -0.00022 111 4YZ 0.01004 0.00582 -0.00914 0.00684 -0.00778 112 11 C 1S -0.03482 -0.01849 0.00275 -0.03184 -0.01104 113 2S 0.08384 0.02801 0.01511 0.06078 0.05292 114 2PX 0.00024 0.00368 -0.01198 0.01181 -0.02137 115 2PY 0.06170 0.02425 0.01872 0.06737 -0.02765 116 2PZ 0.09353 0.02776 -0.02744 0.14068 -0.12827 117 3S 0.16540 0.24191 -0.18250 0.49056 -0.21122 118 3PX 0.00765 -0.00317 -0.03260 0.01564 -0.01660 119 3PY 0.31241 0.25023 0.09321 0.15941 -0.33125 120 3PZ 0.38223 0.09004 0.16630 0.41004 -0.07456 121 4XX 0.00053 0.00050 -0.00055 -0.00144 0.00345 122 4YY 0.00065 0.00959 0.00122 -0.00204 -0.00785 123 4ZZ -0.00530 -0.01603 0.00299 0.00509 0.00410 124 4XY -0.00063 0.00016 -0.00252 -0.00058 -0.00070 125 4XZ -0.00014 -0.00235 -0.00055 -0.00048 0.00143 126 4YZ -0.00880 -0.00570 0.01362 -0.00230 0.01233 127 12 H 1S -0.03463 -0.05415 0.02842 -0.00823 0.03457 128 2S -0.65266 -0.46549 -0.01781 -0.76747 0.40842 129 13 H 1S -0.03254 -0.03085 0.04703 -0.01827 0.03647 130 2S -0.33769 -0.51057 0.71698 -0.32500 1.05271 131 14 H 1S -0.04007 -0.02482 0.04064 0.00000 0.00000 132 2S -0.42820 -0.40644 0.67816 0.00000 0.00000 133 15 H 1S -0.03254 -0.03085 0.04703 0.01827 -0.03647 134 2S -0.33769 -0.51057 0.71698 0.32500 -1.05271 135 16 H 1S -0.03463 -0.05415 0.02842 0.00823 -0.03457 136 2S -0.65266 -0.46549 -0.01781 0.76747 -0.40842 137 17 C 1S -0.08243 0.00430 -0.05870 0.08028 0.06730 138 2S 0.10399 0.00177 0.08456 -0.08163 -0.09304 139 2PX 0.01237 0.03158 -0.00990 0.00550 0.09520 140 2PY 0.08921 -0.25787 -0.13303 0.01996 -0.02804 141 2PZ -0.06301 0.04136 -0.06808 0.16974 -0.05544 142 3S 1.25011 -0.20864 0.84515 -1.40210 -1.14350 143 3PX 0.05908 0.10584 0.00073 0.01304 0.24016 144 3PY 0.22253 -0.68303 -0.43684 0.13130 -0.01621 145 3PZ -0.17875 0.18015 -0.28848 0.29650 -0.23589 146 4XX -0.00632 0.00452 -0.00877 0.00645 0.00200 147 4YY -0.00846 0.00639 0.00849 0.01084 0.00859 148 4ZZ -0.00550 -0.00878 -0.01417 0.00341 -0.00007 149 4XY 0.00010 0.00202 0.00117 0.00055 0.00016 150 4XZ 0.00148 0.00049 0.00407 0.00178 0.00304 151 4YZ -0.00333 0.00952 0.00187 0.00285 -0.00680 152 18 H 1S -0.02280 -0.01268 -0.05923 0.00871 -0.02773 153 2S -0.57353 -0.18762 -0.79814 0.78289 -0.02228 154 19 H 1S -0.00344 0.00999 -0.02128 0.01888 0.02356 155 2S -0.44900 0.09715 -0.59905 0.71588 0.66244 156 20 H 1S -0.02525 0.04338 0.05695 0.02569 0.02352 157 2S -0.69869 0.87564 0.34190 0.34938 0.57063 41 42 43 44 45 V V V V V Eigenvalues -- 0.16076 0.16660 0.17260 0.18180 0.18589 1 1 C 1S 0.02121 0.03097 -0.01391 -0.02762 -0.00324 2 2S -0.00376 -0.02889 0.02248 0.04399 0.01319 3 2PX -0.10390 0.18861 0.27717 -0.08330 0.17729 4 2PY -0.03906 0.00620 0.04964 0.12402 0.01399 5 2PZ 0.13919 0.10593 -0.05113 -0.21495 -0.02719 6 3S -0.36541 -0.55837 0.25645 0.35955 -0.02538 7 3PX -0.33268 0.67439 0.82257 -0.17307 0.58055 8 3PY -0.06846 0.05198 0.16069 0.34577 0.04589 9 3PZ 0.73443 0.48927 -0.25428 -0.76488 -0.01518 10 4XX -0.00983 0.00024 0.01368 0.01210 -0.00134 11 4YY 0.00421 -0.00161 -0.01315 -0.01447 0.00138 12 4ZZ 0.00668 0.00371 -0.00005 -0.00277 -0.00082 13 4XY -0.00236 0.01011 0.00214 -0.00099 0.00959 14 4XZ -0.00380 -0.00881 -0.00436 0.00559 0.00679 15 4YZ 0.01028 0.01289 -0.00054 -0.00739 -0.00022 16 2 H 1S -0.02771 -0.05685 -0.01313 0.07358 -0.00369 17 2S -0.16566 -0.71879 -0.57834 0.88663 -0.47274 18 3 H 1S 0.02478 -0.00302 -0.05530 -0.06363 0.00434 19 2S 0.50838 0.19139 -0.57324 -0.86682 -0.14829 20 4 H 1S -0.03526 0.04965 0.08792 0.03135 0.00605 21 2S -0.58820 0.83062 1.11977 0.04213 0.69582 22 5 N 1S -0.10012 -0.05924 0.00000 0.00000 0.01494 23 2S 0.16051 0.07565 0.00000 0.00000 -0.02461 24 2PX -0.00674 -0.11253 0.00000 0.00000 -0.17971 25 2PY 0.01620 0.06731 0.00000 0.00000 -0.02486 26 2PZ 0.00000 0.00000 -0.06870 -0.16372 0.00000 27 3S 1.50886 0.96243 0.00000 0.00000 -0.18615 28 3PX -0.04837 -0.36194 0.00000 0.00000 -0.40762 29 3PY 0.30951 0.27106 0.00000 0.00000 0.00306 30 3PZ 0.00000 0.00000 -0.31579 -0.42793 0.00000 31 4XX -0.02354 -0.01450 0.00000 0.00000 0.00201 32 4YY -0.02812 -0.01941 0.00000 0.00000 0.00488 33 4ZZ -0.00005 -0.00890 0.00000 0.00000 0.00159 34 4XY -0.00679 0.02015 0.00000 0.00000 -0.00948 35 4XZ 0.00000 0.00000 0.01782 -0.00064 0.00000 36 4YZ 0.00000 0.00000 0.01818 0.02030 0.00000 37 6 C 1S 0.01682 0.01049 0.00000 0.00000 -0.01787 38 2S 0.00276 -0.03604 0.00000 0.00000 0.02049 39 2PX 0.00256 -0.07043 0.00000 0.00000 0.35568 40 2PY -0.20203 -0.04500 0.00000 0.00000 -0.01413 41 2PZ 0.00000 0.00000 -0.06202 -0.01458 0.00000 42 3S -0.11236 0.16242 0.00000 0.00000 0.33719 43 3PX 0.05178 -0.10037 0.00000 0.00000 0.53113 44 3PY -0.27007 -0.17300 0.00000 0.00000 -0.05716 45 3PZ 0.00000 0.00000 0.08992 -0.09994 0.00000 46 4XX -0.00387 -0.00560 0.00000 0.00000 -0.00129 47 4YY 0.02982 0.00839 0.00000 0.00000 0.00278 48 4ZZ -0.01013 0.00010 0.00000 0.00000 -0.00620 49 4XY 0.00617 -0.01782 0.00000 0.00000 -0.00195 50 4XZ 0.00000 0.00000 0.00463 -0.00382 0.00000 51 4YZ 0.00000 0.00000 -0.01784 -0.01444 0.00000 52 7 C 1S 0.01059 -0.01520 0.03363 0.01917 0.01050 53 2S 0.01008 0.03427 -0.05740 -0.02280 -0.01391 54 2PX -0.04128 0.17543 -0.05442 0.03843 -0.19801 55 2PY -0.05439 0.01034 -0.01517 -0.05872 -0.02255 56 2PZ 0.06135 -0.02291 0.01492 0.00393 0.00471 57 3S -0.36356 0.06308 -0.37169 -0.37869 -0.27213 58 3PX -0.06835 0.19918 -0.00476 0.00631 -0.46660 59 3PY -0.18561 0.00857 0.09865 -0.07332 -0.07407 60 3PZ 0.17904 -0.20467 0.20605 -0.04061 -0.02806 61 4XX 0.00006 0.00093 -0.00163 -0.00079 0.00143 62 4YY -0.01339 -0.00747 0.01184 0.00534 -0.00509 63 4ZZ 0.01809 0.00376 -0.00134 0.00129 0.00309 64 4XY -0.00271 0.00446 0.00178 -0.00086 -0.00604 65 4XZ 0.00024 0.00029 -0.00159 0.00153 0.02049 66 4YZ -0.00112 -0.00209 0.00508 -0.00307 0.00108 67 8 C 1S 0.00430 0.01379 -0.03109 0.02285 0.01496 68 2S -0.02025 -0.03430 0.05271 -0.02214 -0.02943 69 2PX 0.03707 -0.17792 0.01781 -0.01009 0.19588 70 2PY -0.07358 -0.00885 0.00911 0.07799 0.00444 71 2PZ -0.05473 0.01623 -0.04232 0.12390 0.00562 72 3S 0.03915 -0.08422 0.54067 -0.55739 -0.17268 73 3PX 0.07206 -0.28009 0.01893 0.00212 0.41174 74 3PY 0.00570 0.03714 0.02252 0.32972 0.12727 75 3PZ -0.15531 0.16432 -0.21984 0.31946 0.05117 76 4XX -0.00179 -0.00053 -0.00115 0.00207 -0.00057 77 4YY 0.00740 0.00187 -0.00556 0.00080 0.00166 78 4ZZ -0.00555 0.00128 0.00225 -0.00119 0.00174 79 4XY -0.00031 0.00531 -0.00400 0.00286 -0.00558 80 4XZ -0.00221 0.01001 -0.00019 0.00014 -0.00903 81 4YZ -0.00092 -0.00173 0.00050 -0.00075 -0.00253 82 9 C 1S -0.04308 -0.00754 0.00000 0.00000 -0.02727 83 2S 0.05255 0.02252 0.00000 0.00000 0.04313 84 2PX -0.05070 0.17142 0.00000 0.00000 -0.20362 85 2PY -0.18036 -0.00273 0.00000 0.00000 -0.03721 86 2PZ 0.00000 0.00000 0.02748 -0.02250 0.00000 87 3S 0.84783 -0.06926 0.00000 0.00000 0.44251 88 3PX -0.10098 0.30549 0.00000 0.00000 -0.39743 89 3PY -0.49355 -0.12662 0.00000 0.00000 -0.22104 90 3PZ 0.00000 0.00000 0.12286 -0.24380 0.00000 91 4XX -0.00324 0.00004 0.00000 0.00000 0.00011 92 4YY -0.00873 -0.00137 0.00000 0.00000 -0.00037 93 4ZZ 0.00516 -0.00132 0.00000 0.00000 -0.00352 94 4XY 0.00222 -0.01056 0.00000 0.00000 0.01170 95 4XZ 0.00000 0.00000 -0.00285 0.00185 0.00000 96 4YZ 0.00000 0.00000 -0.00508 -0.00583 0.00000 97 10 C 1S 0.00430 0.01379 0.03109 -0.02285 0.01496 98 2S -0.02025 -0.03430 -0.05271 0.02214 -0.02943 99 2PX 0.03707 -0.17792 -0.01781 0.01009 0.19588 100 2PY -0.07358 -0.00885 -0.00911 -0.07799 0.00444 101 2PZ 0.05473 -0.01623 -0.04232 0.12390 -0.00562 102 3S 0.03915 -0.08422 -0.54067 0.55739 -0.17268 103 3PX 0.07206 -0.28009 -0.01893 -0.00212 0.41174 104 3PY 0.00570 0.03714 -0.02252 -0.32972 0.12727 105 3PZ 0.15531 -0.16432 -0.21984 0.31946 -0.05117 106 4XX -0.00179 -0.00053 0.00115 -0.00207 -0.00057 107 4YY 0.00740 0.00187 0.00556 -0.00080 0.00166 108 4ZZ -0.00555 0.00128 -0.00225 0.00119 0.00174 109 4XY -0.00031 0.00531 0.00400 -0.00286 -0.00558 110 4XZ 0.00221 -0.01001 -0.00019 0.00014 0.00903 111 4YZ 0.00092 0.00173 0.00050 -0.00075 0.00253 112 11 C 1S 0.01059 -0.01520 -0.03363 -0.01917 0.01050 113 2S 0.01008 0.03427 0.05740 0.02280 -0.01391 114 2PX -0.04128 0.17543 0.05442 -0.03843 -0.19801 115 2PY -0.05439 0.01034 0.01517 0.05872 -0.02255 116 2PZ -0.06135 0.02291 0.01492 0.00393 -0.00471 117 3S -0.36356 0.06308 0.37169 0.37869 -0.27213 118 3PX -0.06835 0.19918 0.00476 -0.00631 -0.46660 119 3PY -0.18561 0.00857 -0.09865 0.07332 -0.07407 120 3PZ -0.17904 0.20467 0.20605 -0.04061 0.02806 121 4XX 0.00006 0.00093 0.00163 0.00079 0.00143 122 4YY -0.01339 -0.00747 -0.01184 -0.00534 -0.00509 123 4ZZ 0.01809 0.00376 0.00134 -0.00129 0.00309 124 4XY -0.00271 0.00446 -0.00178 0.00086 -0.00604 125 4XZ -0.00024 -0.00029 -0.00159 0.00153 -0.02049 126 4YZ 0.00112 0.00209 0.00508 -0.00307 -0.00108 127 12 H 1S 0.04858 0.00171 -0.00770 -0.01246 0.00105 128 2S 0.48614 -0.19377 -0.29200 -0.21298 0.17296 129 13 H 1S -0.00956 0.00767 0.00949 -0.00524 0.00219 130 2S -0.23343 0.19068 0.41142 -0.75424 0.19493 131 14 H 1S -0.04082 -0.01130 0.00000 0.00000 -0.00948 132 2S -1.04185 -0.10044 0.00000 0.00000 -0.45208 133 15 H 1S -0.00956 0.00767 -0.00949 0.00524 0.00219 134 2S -0.23343 0.19068 -0.41142 0.75424 0.19493 135 16 H 1S 0.04858 0.00171 0.00770 0.01246 0.00105 136 2S 0.48614 -0.19377 0.29200 0.21298 0.17296 137 17 C 1S 0.02121 0.03097 0.01391 0.02762 -0.00324 138 2S -0.00376 -0.02889 -0.02248 -0.04399 0.01319 139 2PX -0.10390 0.18861 -0.27717 0.08330 0.17729 140 2PY -0.03906 0.00620 -0.04964 -0.12402 0.01399 141 2PZ -0.13919 -0.10593 -0.05113 -0.21495 0.02719 142 3S -0.36541 -0.55837 -0.25645 -0.35955 -0.02538 143 3PX -0.33268 0.67439 -0.82257 0.17307 0.58055 144 3PY -0.06846 0.05198 -0.16069 -0.34577 0.04589 145 3PZ -0.73443 -0.48927 -0.25428 -0.76488 0.01518 146 4XX -0.00983 0.00024 -0.01368 -0.01210 -0.00134 147 4YY 0.00421 -0.00161 0.01315 0.01447 0.00138 148 4ZZ 0.00668 0.00371 0.00005 0.00277 -0.00082 149 4XY -0.00236 0.01011 -0.00214 0.00099 0.00959 150 4XZ 0.00380 0.00881 -0.00436 0.00559 -0.00679 151 4YZ -0.01028 -0.01289 -0.00054 -0.00739 0.00022 152 18 H 1S -0.02771 -0.05685 0.01313 -0.07358 -0.00369 153 2S -0.16566 -0.71879 0.57834 -0.88663 -0.47274 154 19 H 1S -0.03526 0.04965 -0.08792 -0.03135 0.00605 155 2S -0.58820 0.83062 -1.11977 -0.04213 0.69582 156 20 H 1S 0.02478 -0.00302 0.05530 0.06363 0.00434 157 2S 0.50838 0.19139 0.57324 0.86682 -0.14829 46 47 48 49 50 V V V V V Eigenvalues -- 0.18924 0.20655 0.22668 0.25343 0.28582 1 1 C 1S 0.04873 0.03019 -0.04562 -0.00988 0.01053 2 2S -0.05961 -0.05114 0.04325 -0.01121 0.00829 3 2PX -0.03878 -0.07199 0.11486 -0.00937 -0.04166 4 2PY 0.02070 -0.02876 0.02304 -0.23836 -0.06609 5 2PZ 0.08297 0.01951 0.01846 -0.09584 0.03950 6 3S -0.82116 -0.48628 1.02342 0.17103 -0.34561 7 3PX -0.14570 -0.25506 0.34066 0.09959 -0.12281 8 3PY 0.11803 0.04430 -0.29487 -1.09802 -0.10418 9 3PZ 0.48201 -0.06665 -0.02841 -0.61217 0.40007 10 4XX -0.00356 0.00581 -0.00762 0.00742 -0.00105 11 4YY -0.00666 -0.00992 0.00664 0.00552 -0.01433 12 4ZZ 0.01317 0.00765 -0.00127 -0.01339 0.01563 13 4XY -0.00083 -0.00508 0.00475 0.00928 0.00154 14 4XZ 0.00253 0.00487 -0.00411 0.00713 -0.00471 15 4YZ 0.01322 0.00555 -0.01289 -0.01753 -0.00525 16 2 H 1S 0.01014 0.04835 -0.04047 0.02589 0.00986 17 2S 0.22361 0.55840 -0.84956 -0.00394 -0.07557 18 3 H 1S -0.02480 -0.04090 0.04784 0.08715 -0.04228 19 2S 0.31193 0.18864 -0.19994 1.15598 0.31928 20 4 H 1S -0.01458 0.00455 -0.01160 0.01945 0.00880 21 2S 0.00444 -0.04744 -0.01376 0.01456 -0.20734 22 5 N 1S -0.07564 -0.02405 0.00000 0.00000 0.02590 23 2S 0.09677 0.00532 0.00000 0.00000 -0.08301 24 2PX -0.07349 0.01451 0.00000 0.00000 0.01523 25 2PY 0.12524 0.05203 0.00000 0.00000 0.29721 26 2PZ 0.00000 0.00000 -0.13798 -0.33822 0.00000 27 3S 1.24397 0.65316 0.00000 0.00000 -0.17176 28 3PX -0.17172 0.05875 0.00000 0.00000 -0.00129 29 3PY 0.38562 -0.13307 0.00000 0.00000 0.88949 30 3PZ 0.00000 0.00000 -0.58753 -1.09067 0.00000 31 4XX -0.01870 -0.00667 0.00000 0.00000 -0.00844 32 4YY -0.01629 -0.00704 0.00000 0.00000 0.01704 33 4ZZ -0.01569 -0.01479 0.00000 0.00000 -0.00888 34 4XY -0.01079 -0.00522 0.00000 0.00000 -0.00310 35 4XZ 0.00000 0.00000 0.00683 -0.00303 0.00000 36 4YZ 0.00000 0.00000 -0.00015 0.00300 0.00000 37 6 C 1S 0.03880 0.02177 0.00000 0.00000 -0.11847 38 2S -0.05637 -0.10890 0.00000 0.00000 0.19597 39 2PX 0.12770 0.00405 0.00000 0.00000 0.00558 40 2PY -0.01577 0.04947 0.00000 0.00000 0.05347 41 2PZ 0.00000 0.00000 0.06063 -0.19758 0.00000 42 3S -0.57788 0.55519 0.00000 0.00000 2.00514 43 3PX 0.23726 -0.04721 0.00000 0.00000 0.05758 44 3PY 0.09253 -0.83605 0.00000 0.00000 0.26572 45 3PZ 0.00000 0.00000 0.14427 -0.54511 0.00000 46 4XX 0.00066 -0.00573 0.00000 0.00000 0.01374 47 4YY -0.00406 -0.01055 0.00000 0.00000 -0.04050 48 4ZZ 0.00976 0.01829 0.00000 0.00000 0.01078 49 4XY 0.00231 0.00390 0.00000 0.00000 -0.00403 50 4XZ 0.00000 0.00000 0.00148 -0.00339 0.00000 51 4YZ 0.00000 0.00000 -0.00401 -0.01168 0.00000 52 7 C 1S -0.04150 -0.05106 -0.05606 0.03226 0.05700 53 2S 0.04841 0.13837 0.07764 -0.02249 -0.09381 54 2PX -0.09876 -0.03342 -0.04342 -0.02973 -0.00329 55 2PY 0.10373 0.04562 -0.00488 -0.02693 0.06999 56 2PZ -0.05252 -0.07846 -0.18908 -0.00781 -0.10326 57 3S 0.93740 -0.10403 1.04631 -0.76215 -0.98136 58 3PX -0.18979 0.00034 -0.00572 -0.03446 -0.02529 59 3PY 0.16061 0.57927 0.14264 -0.44593 -0.05833 60 3PZ -0.06246 -1.01913 -0.68128 -0.00532 -0.24210 61 4XX -0.00328 0.00654 -0.00114 -0.00039 0.00015 62 4YY 0.00580 -0.00700 -0.00743 0.00029 0.00719 63 4ZZ -0.00562 -0.01275 -0.00063 0.00854 -0.00042 64 4XY -0.00161 -0.00038 0.00167 0.00256 0.00001 65 4XZ 0.00622 -0.00139 -0.00137 0.00089 0.00207 66 4YZ -0.00554 -0.00127 0.00061 0.01341 0.02922 67 8 C 1S -0.02970 0.05365 0.05346 0.00364 0.01283 68 2S 0.05870 -0.14255 -0.08294 0.00813 0.02161 69 2PX 0.08893 0.02969 0.01455 0.01029 0.00617 70 2PY -0.06968 0.08090 0.03189 0.00134 0.12018 71 2PZ -0.00185 0.07558 0.04206 -0.00737 -0.07648 72 3S 0.25499 0.10342 -0.96224 -0.35531 -0.73326 73 3PX 0.15548 0.06795 0.01972 0.01597 0.03873 74 3PY -0.49792 0.64681 0.09442 0.11328 0.66832 75 3PZ -0.08419 1.05555 0.38058 -0.21426 -0.96577 76 4XX 0.00036 -0.00554 0.00039 0.00050 0.00456 77 4YY -0.00258 0.01223 0.01287 -0.00303 -0.02873 78 4ZZ -0.00445 0.00881 -0.00593 0.00165 0.02414 79 4XY -0.00357 -0.00069 -0.00264 -0.00275 -0.00191 80 4XZ -0.00410 -0.00197 -0.00082 -0.00037 -0.00071 81 4YZ 0.00617 -0.01059 -0.01190 -0.00859 -0.02103 82 9 C 1S 0.07385 -0.05827 0.00000 0.00000 -0.07354 83 2S -0.11234 0.16461 0.00000 0.00000 0.08289 84 2PX -0.08364 -0.02312 0.00000 0.00000 0.00570 85 2PY 0.16148 -0.05350 0.00000 0.00000 0.22024 86 2PZ 0.00000 0.00000 -0.09179 -0.06930 0.00000 87 3S -1.29593 -0.10588 0.00000 0.00000 2.14491 88 3PX -0.13814 -0.09385 0.00000 0.00000 0.04375 89 3PY 0.74309 -1.18918 0.00000 0.00000 1.18865 90 3PZ 0.00000 0.00000 -0.44047 -0.33810 0.00000 91 4XX 0.00271 0.00784 0.00000 0.00000 -0.00183 92 4YY -0.00440 -0.00136 0.00000 0.00000 0.01034 93 4ZZ 0.01149 -0.02140 0.00000 0.00000 -0.01358 94 4XY 0.00517 0.00131 0.00000 0.00000 0.00085 95 4XZ 0.00000 0.00000 -0.00139 -0.00181 0.00000 96 4YZ 0.00000 0.00000 0.01564 -0.00102 0.00000 97 10 C 1S -0.02970 0.05365 -0.05346 -0.00364 0.01283 98 2S 0.05870 -0.14255 0.08294 -0.00813 0.02161 99 2PX 0.08893 0.02969 -0.01455 -0.01029 0.00617 100 2PY -0.06968 0.08090 -0.03189 -0.00134 0.12018 101 2PZ 0.00185 -0.07558 0.04206 -0.00737 0.07648 102 3S 0.25499 0.10342 0.96224 0.35531 -0.73326 103 3PX 0.15548 0.06795 -0.01972 -0.01597 0.03873 104 3PY -0.49792 0.64681 -0.09442 -0.11328 0.66832 105 3PZ 0.08419 -1.05555 0.38058 -0.21426 0.96577 106 4XX 0.00036 -0.00554 -0.00039 -0.00050 0.00456 107 4YY -0.00258 0.01223 -0.01287 0.00303 -0.02873 108 4ZZ -0.00445 0.00881 0.00593 -0.00165 0.02414 109 4XY -0.00357 -0.00069 0.00264 0.00275 -0.00191 110 4XZ 0.00410 0.00197 -0.00082 -0.00037 0.00071 111 4YZ -0.00617 0.01059 -0.01190 -0.00859 0.02103 112 11 C 1S -0.04150 -0.05106 0.05606 -0.03226 0.05700 113 2S 0.04841 0.13837 -0.07764 0.02249 -0.09381 114 2PX -0.09876 -0.03342 0.04342 0.02973 -0.00329 115 2PY 0.10373 0.04562 0.00488 0.02693 0.06999 116 2PZ 0.05252 0.07846 -0.18908 -0.00781 0.10326 117 3S 0.93740 -0.10403 -1.04631 0.76215 -0.98136 118 3PX -0.18979 0.00034 0.00572 0.03446 -0.02529 119 3PY 0.16061 0.57927 -0.14264 0.44593 -0.05833 120 3PZ 0.06246 1.01913 -0.68128 -0.00532 0.24210 121 4XX -0.00328 0.00654 0.00114 0.00039 0.00015 122 4YY 0.00580 -0.00700 0.00743 -0.00029 0.00719 123 4ZZ -0.00562 -0.01275 0.00063 -0.00854 -0.00042 124 4XY -0.00161 -0.00038 -0.00167 -0.00256 0.00001 125 4XZ -0.00622 0.00139 -0.00137 0.00089 -0.00207 126 4YZ 0.00554 0.00127 0.00061 0.01341 -0.02922 127 12 H 1S -0.00563 -0.06607 0.04945 -0.00480 -0.05841 128 2S -0.60414 -1.24247 1.25914 -0.55209 -0.00676 129 13 H 1S -0.00847 0.04297 0.01032 0.03493 -0.01396 130 2S -0.44449 1.27973 -0.74395 0.08721 -0.19770 131 14 H 1S 0.01706 -0.03741 0.00000 0.00000 0.05564 132 2S 1.34081 -1.17540 0.00000 0.00000 0.62555 133 15 H 1S -0.00847 0.04297 -0.01032 -0.03493 -0.01396 134 2S -0.44449 1.27973 0.74395 -0.08721 -0.19770 135 16 H 1S -0.00563 -0.06607 -0.04945 0.00480 -0.05841 136 2S -0.60414 -1.24247 -1.25914 0.55209 -0.00676 137 17 C 1S 0.04873 0.03019 0.04562 0.00988 0.01053 138 2S -0.05961 -0.05114 -0.04325 0.01121 0.00829 139 2PX -0.03878 -0.07199 -0.11486 0.00937 -0.04166 140 2PY 0.02070 -0.02876 -0.02304 0.23836 -0.06609 141 2PZ -0.08297 -0.01951 0.01846 -0.09584 -0.03950 142 3S -0.82116 -0.48628 -1.02342 -0.17103 -0.34561 143 3PX -0.14570 -0.25506 -0.34066 -0.09959 -0.12281 144 3PY 0.11803 0.04430 0.29487 1.09802 -0.10418 145 3PZ -0.48201 0.06665 -0.02841 -0.61217 -0.40007 146 4XX -0.00356 0.00581 0.00762 -0.00742 -0.00105 147 4YY -0.00666 -0.00992 -0.00664 -0.00552 -0.01433 148 4ZZ 0.01317 0.00765 0.00127 0.01339 0.01563 149 4XY -0.00083 -0.00508 -0.00475 -0.00928 0.00154 150 4XZ -0.00253 -0.00487 -0.00411 0.00713 0.00471 151 4YZ -0.01322 -0.00555 -0.01289 -0.01753 0.00525 152 18 H 1S 0.01014 0.04835 0.04047 -0.02589 0.00986 153 2S 0.22361 0.55840 0.84956 0.00394 -0.07557 154 19 H 1S -0.01458 0.00455 0.01160 -0.01945 0.00880 155 2S 0.00444 -0.04744 0.01376 -0.01456 -0.20734 156 20 H 1S -0.02480 -0.04090 -0.04784 -0.08715 -0.04228 157 2S 0.31193 0.18864 0.19994 -1.15598 0.31928 51 52 53 54 55 V V V V V Eigenvalues -- 0.32014 0.32964 0.35075 0.37650 0.46888 1 1 C 1S -0.00435 0.01019 -0.00430 -0.00304 -0.00415 2 2S 0.04245 -0.00032 -0.07015 0.02932 0.13420 3 2PX 0.00606 -0.00968 -0.03196 -0.04442 0.00125 4 2PY -0.12531 0.12269 0.04304 -0.03019 -0.34047 5 2PZ -0.02559 -0.04769 0.06172 0.03136 -0.10552 6 3S -0.05287 -0.23737 0.64140 -0.22541 -0.32141 7 3PX 0.00444 -0.02716 0.18227 -0.07054 -0.00248 8 3PY -0.22435 0.02779 -0.33704 -0.27451 0.34961 9 3PZ 0.00681 0.59516 -0.73130 0.40702 0.06175 10 4XX 0.00447 -0.02075 0.00571 0.00045 0.03115 11 4YY -0.00632 0.02037 0.01556 -0.01678 -0.03379 12 4ZZ 0.00485 -0.00156 -0.01424 0.01606 0.01099 13 4XY 0.00275 0.00569 0.00348 0.00711 -0.00039 14 4XZ 0.00157 -0.01103 0.00389 -0.00662 0.00885 15 4YZ -0.00435 -0.00725 -0.00155 -0.01091 0.00089 16 2 H 1S 0.01277 -0.08430 0.03627 -0.00306 0.06609 17 2S -0.10708 -0.24513 0.08502 -0.18781 0.05325 18 3 H 1S 0.00428 0.05255 0.05972 -0.03887 -0.13380 19 2S 0.36708 -0.00874 -0.03185 0.31174 0.20616 20 4 H 1S 0.00199 -0.04313 0.04438 0.01687 0.04797 21 2S -0.04765 -0.13674 0.09501 -0.24674 0.03024 22 5 N 1S 0.00000 0.01602 0.00000 0.06603 0.00000 23 2S 0.00000 -0.04125 0.00000 -0.06924 0.00000 24 2PX 0.00000 -0.01258 0.00000 0.00985 0.00000 25 2PY 0.00000 0.21477 0.00000 0.26447 0.00000 26 2PZ -0.03871 0.00000 -0.16585 0.00000 -0.07696 27 3S 0.00000 -0.23658 0.00000 -1.65008 0.00000 28 3PX 0.00000 -0.06923 0.00000 0.05106 0.00000 29 3PY 0.00000 1.06881 0.00000 1.62618 0.00000 30 3PZ -0.14761 0.00000 -1.17959 0.00000 0.00394 31 4XX 0.00000 -0.01247 0.00000 0.01936 0.00000 32 4YY 0.00000 0.01291 0.00000 0.02902 0.00000 33 4ZZ 0.00000 0.01381 0.00000 -0.00475 0.00000 34 4XY 0.00000 -0.00225 0.00000 -0.00213 0.00000 35 4XZ -0.00476 0.00000 0.00674 0.00000 -0.01376 36 4YZ 0.01915 0.00000 -0.05199 0.00000 0.06955 37 6 C 1S 0.00000 0.04809 0.00000 -0.10350 0.00000 38 2S 0.00000 -0.05097 0.00000 0.09080 0.00000 39 2PX 0.00000 0.01922 0.00000 0.01563 0.00000 40 2PY 0.00000 0.29827 0.00000 0.26119 0.00000 41 2PZ 0.05690 0.00000 0.33907 0.00000 0.16276 42 3S 0.00000 -1.65132 0.00000 2.65103 0.00000 43 3PX 0.00000 0.18739 0.00000 0.16357 0.00000 44 3PY 0.00000 1.86919 0.00000 1.98304 0.00000 45 3PZ 0.31299 0.00000 2.30128 0.00000 1.08742 46 4XX 0.00000 0.00356 0.00000 0.02857 0.00000 47 4YY 0.00000 -0.01949 0.00000 -0.01348 0.00000 48 4ZZ 0.00000 0.03112 0.00000 -0.02509 0.00000 49 4XY 0.00000 -0.00447 0.00000 -0.00560 0.00000 50 4XZ -0.00177 0.00000 0.00009 0.00000 -0.00470 51 4YZ -0.02663 0.00000 0.03417 0.00000 -0.08170 52 7 C 1S 0.04042 0.00670 -0.07389 -0.00472 0.00316 53 2S -0.06934 -0.03045 0.07886 -0.05924 -0.08864 54 2PX -0.00659 0.01362 0.00112 -0.00568 -0.00182 55 2PY 0.16214 0.10899 0.00268 -0.23085 -0.23855 56 2PZ -0.10899 0.14299 0.13771 -0.11132 -0.11232 57 3S -0.67453 -0.02257 2.40441 1.12449 0.71435 58 3PX 0.05839 0.01123 0.02398 -0.09189 0.05479 59 3PY 1.25140 0.86532 0.31122 -1.47136 1.04264 60 3PZ -0.46913 1.26831 1.00103 -0.03256 0.73703 61 4XX -0.00239 0.00014 0.00253 0.00374 -0.01485 62 4YY 0.01326 0.03595 -0.01050 0.00214 0.04301 63 4ZZ -0.00600 -0.03970 0.00613 -0.01277 -0.02506 64 4XY 0.00139 0.00105 -0.00020 -0.00103 0.00128 65 4XZ -0.00125 0.00091 -0.00064 0.00201 -0.00015 66 4YZ -0.02003 -0.00623 -0.02766 0.01282 -0.00675 67 8 C 1S -0.07873 -0.04383 -0.00114 -0.00092 0.00505 68 2S 0.09075 0.05917 -0.01718 0.05081 0.01856 69 2PX 0.00664 0.00551 -0.00570 -0.00697 0.01095 70 2PY 0.04859 0.19573 -0.12468 -0.04424 0.28608 71 2PZ 0.22913 0.01263 0.00113 0.14453 -0.13998 72 3S 2.24475 1.06001 0.55478 -0.74553 -0.11601 73 3PX 0.03015 0.04531 -0.05022 -0.04408 -0.00212 74 3PY 0.57796 0.70594 -1.11764 -1.30467 0.06870 75 3PZ 1.02878 0.10814 0.13226 0.93780 -0.22072 76 4XX 0.00044 0.00259 -0.00042 0.00613 0.00209 77 4YY -0.02159 -0.00768 0.00770 0.02339 0.02510 78 4ZZ 0.01265 -0.00164 -0.00699 -0.03115 -0.02554 79 4XY -0.00203 0.00006 0.00055 0.00125 0.00234 80 4XZ 0.00031 0.00095 0.00157 -0.00056 0.00067 81 4YZ 0.00657 0.01293 0.03563 -0.01791 0.01752 82 9 C 1S 0.00000 0.01439 0.00000 0.05405 0.00000 83 2S 0.00000 -0.03536 0.00000 -0.02634 0.00000 84 2PX 0.00000 -0.00776 0.00000 -0.00508 0.00000 85 2PY 0.00000 -0.13955 0.00000 -0.06492 0.00000 86 2PZ 0.13925 0.00000 0.25064 0.00000 0.21073 87 3S 0.00000 0.09154 0.00000 -2.07608 0.00000 88 3PX 0.00000 -0.03997 0.00000 -0.03116 0.00000 89 3PY 0.00000 -0.76662 0.00000 -0.69049 0.00000 90 3PZ 1.60115 0.00000 1.14831 0.00000 -1.02396 91 4XX 0.00000 -0.00021 0.00000 0.00276 0.00000 92 4YY 0.00000 0.02381 0.00000 -0.02708 0.00000 93 4ZZ 0.00000 -0.02045 0.00000 0.02862 0.00000 94 4XY 0.00000 0.00099 0.00000 -0.00191 0.00000 95 4XZ -0.00284 0.00000 0.00000 0.00000 0.00225 96 4YZ -0.04887 0.00000 -0.00007 0.00000 0.03851 97 10 C 1S 0.07873 -0.04383 0.00114 -0.00092 -0.00505 98 2S -0.09075 0.05917 0.01718 0.05081 -0.01856 99 2PX -0.00664 0.00551 0.00570 -0.00697 -0.01095 100 2PY -0.04859 0.19573 0.12468 -0.04424 -0.28608 101 2PZ 0.22913 -0.01263 0.00113 -0.14453 -0.13998 102 3S -2.24475 1.06001 -0.55478 -0.74553 0.11601 103 3PX -0.03015 0.04531 0.05022 -0.04408 0.00212 104 3PY -0.57796 0.70594 1.11764 -1.30467 -0.06870 105 3PZ 1.02878 -0.10814 0.13226 -0.93780 -0.22072 106 4XX -0.00044 0.00259 0.00042 0.00613 -0.00209 107 4YY 0.02159 -0.00768 -0.00770 0.02339 -0.02510 108 4ZZ -0.01265 -0.00164 0.00699 -0.03115 0.02554 109 4XY 0.00203 0.00006 -0.00055 0.00125 -0.00234 110 4XZ 0.00031 -0.00095 0.00157 0.00056 0.00067 111 4YZ 0.00657 -0.01293 0.03563 0.01791 0.01752 112 11 C 1S -0.04042 0.00670 0.07389 -0.00472 -0.00316 113 2S 0.06934 -0.03045 -0.07886 -0.05924 0.08864 114 2PX 0.00659 0.01362 -0.00112 -0.00568 0.00182 115 2PY -0.16214 0.10899 -0.00268 -0.23085 0.23855 116 2PZ -0.10899 -0.14299 0.13771 0.11132 -0.11232 117 3S 0.67453 -0.02257 -2.40441 1.12449 -0.71435 118 3PX -0.05839 0.01123 -0.02398 -0.09189 -0.05479 119 3PY -1.25140 0.86532 -0.31122 -1.47136 -1.04264 120 3PZ -0.46913 -1.26831 1.00103 0.03256 0.73703 121 4XX 0.00239 0.00014 -0.00253 0.00374 0.01485 122 4YY -0.01326 0.03595 0.01050 0.00214 -0.04301 123 4ZZ 0.00600 -0.03970 -0.00613 -0.01277 0.02506 124 4XY -0.00139 0.00105 0.00020 -0.00103 -0.00128 125 4XZ -0.00125 -0.00091 -0.00064 -0.00201 -0.00015 126 4YZ -0.02003 0.00623 -0.02766 -0.01282 -0.00675 127 12 H 1S -0.04204 -0.04324 -0.09252 -0.01860 -0.00889 128 2S 0.68941 0.61106 -0.16956 0.33559 0.02181 129 13 H 1S -0.06448 0.04026 -0.09565 -0.11203 0.00830 130 2S -0.62376 0.20852 0.40611 0.37345 0.03530 131 14 H 1S 0.00000 0.08372 0.00000 -0.13776 0.00000 132 2S 0.00000 -0.68609 0.00000 -0.18164 0.00000 133 15 H 1S 0.06448 0.04026 0.09565 -0.11203 -0.00830 134 2S 0.62376 0.20852 -0.40611 0.37345 -0.03530 135 16 H 1S 0.04204 -0.04324 0.09252 -0.01860 0.00889 136 2S -0.68941 0.61106 0.16956 0.33559 -0.02181 137 17 C 1S 0.00435 0.01019 0.00430 -0.00304 0.00415 138 2S -0.04245 -0.00032 0.07015 0.02932 -0.13420 139 2PX -0.00606 -0.00968 0.03196 -0.04442 -0.00125 140 2PY 0.12531 0.12269 -0.04304 -0.03019 0.34047 141 2PZ -0.02559 0.04769 0.06172 -0.03136 -0.10552 142 3S 0.05287 -0.23737 -0.64140 -0.22541 0.32141 143 3PX -0.00444 -0.02716 -0.18227 -0.07054 0.00248 144 3PY 0.22435 0.02779 0.33704 -0.27451 -0.34961 145 3PZ 0.00681 -0.59516 -0.73130 -0.40702 0.06175 146 4XX -0.00447 -0.02075 -0.00571 0.00045 -0.03115 147 4YY 0.00632 0.02037 -0.01556 -0.01678 0.03379 148 4ZZ -0.00485 -0.00156 0.01424 0.01606 -0.01099 149 4XY -0.00275 0.00569 -0.00348 0.00711 0.00039 150 4XZ 0.00157 0.01103 0.00389 0.00662 0.00885 151 4YZ -0.00435 0.00725 -0.00155 0.01091 0.00089 152 18 H 1S -0.01277 -0.08430 -0.03627 -0.00306 -0.06609 153 2S 0.10708 -0.24513 -0.08502 -0.18781 -0.05325 154 19 H 1S -0.00199 -0.04313 -0.04438 0.01687 -0.04797 155 2S 0.04765 -0.13674 -0.09501 -0.24674 -0.03024 156 20 H 1S -0.00428 0.05255 -0.05972 -0.03887 0.13380 157 2S -0.36708 -0.00874 0.03185 0.31174 -0.20616 56 57 58 59 60 V V V V V Eigenvalues -- 0.49752 0.52348 0.53472 0.54035 0.54426 1 1 C 1S -0.00828 -0.02015 0.00894 0.01293 -0.00131 2 2S 0.12955 0.23903 -0.02986 -0.11919 0.02608 3 2PX -0.42081 0.24133 -0.04843 -0.14842 0.21272 4 2PY -0.01659 -0.17887 0.17328 0.02743 -0.02648 5 2PZ -0.31406 -0.54544 0.09279 0.34643 -0.03553 6 3S -0.35279 -0.41367 -0.11950 0.38026 -0.04123 7 3PX 0.93686 -0.52341 -0.03563 0.38927 -0.38533 8 3PY 0.01422 0.29107 -0.30351 -0.22090 0.04221 9 3PZ 0.37071 0.69672 0.14110 -0.91610 0.11598 10 4XX 0.02371 -0.00862 -0.02125 0.02567 -0.01104 11 4YY 0.01814 0.04542 0.04681 -0.00042 0.01832 12 4ZZ -0.03880 -0.04197 -0.01066 -0.01591 -0.00520 13 4XY 0.04001 -0.01649 0.01112 0.00042 -0.01774 14 4XZ -0.03857 0.00741 0.00176 -0.01515 0.00864 15 4YZ 0.00644 -0.01108 0.01056 0.03757 -0.00005 16 2 H 1S -0.24062 -0.04482 -0.06199 -0.00281 0.00966 17 2S -0.06991 0.19375 -0.05691 0.17813 0.01819 18 3 H 1S 0.04401 0.06527 0.15575 0.02082 0.03637 19 2S -0.01307 -0.02527 0.02654 0.06752 -0.01313 20 4 H 1S 0.23444 -0.15465 -0.09266 0.18295 -0.09071 21 2S 0.28242 -0.12809 -0.07197 0.17052 -0.08069 22 5 N 1S 0.01495 0.03189 0.00140 0.00000 0.00637 23 2S -0.10693 -0.19794 0.11136 0.00000 -0.01401 24 2PX -0.18097 0.21692 -0.02519 0.00000 0.02627 25 2PY -0.15440 -0.13438 -0.03040 0.00000 0.00216 26 2PZ 0.00000 0.00000 0.00000 0.18651 0.00000 27 3S 0.27609 1.16176 -1.87673 0.00000 -0.20154 28 3PX -0.36861 0.00190 0.09111 0.00000 0.10598 29 3PY 0.22717 0.10802 1.14251 0.00000 0.21736 30 3PZ 0.00000 0.00000 0.00000 -0.96996 0.00000 31 4XX -0.03119 -0.09350 0.06754 0.00000 -0.00296 32 4YY -0.02231 0.00450 -0.07159 0.00000 -0.01922 33 4ZZ 0.02737 0.11715 0.00989 0.00000 0.02947 34 4XY 0.00856 -0.02369 -0.00733 0.00000 0.00442 35 4XZ 0.00000 0.00000 0.00000 0.02884 0.00000 36 4YZ 0.00000 0.00000 0.00000 -0.07923 0.00000 37 6 C 1S 0.00653 -0.00980 0.06221 0.00000 0.01054 38 2S 0.06046 0.18129 -0.49088 0.00000 -0.10308 39 2PX -0.19146 0.07079 0.08909 0.00000 -0.27383 40 2PY -0.00506 -0.01226 -0.14117 0.00000 -0.02079 41 2PZ 0.00000 0.00000 0.00000 0.13014 0.00000 42 3S -0.22882 -0.42709 -1.24398 0.00000 -0.40067 43 3PX 0.29612 -0.11316 0.17119 0.00000 0.20959 44 3PY 0.22517 -0.14197 3.61742 0.00000 0.79199 45 3PZ 0.00000 0.00000 0.00000 2.82976 0.00000 46 4XX -0.00815 0.00369 0.00051 0.00000 0.00412 47 4YY 0.02209 -0.01071 0.00066 0.00000 -0.01143 48 4ZZ 0.00428 0.01346 -0.05676 0.00000 -0.01428 49 4XY 0.00478 0.01481 -0.00709 0.00000 0.00352 50 4XZ 0.00000 0.00000 0.00000 0.00128 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.01279 0.00000 52 7 C 1S -0.01205 -0.01202 -0.07986 0.00619 -0.01909 53 2S 0.02659 0.08437 -0.14225 -0.00220 -0.02987 54 2PX -0.12966 0.13450 0.10163 0.11230 -0.36947 55 2PY -0.01896 -0.09766 -0.12484 0.20064 -0.03197 56 2PZ 0.00502 -0.01540 0.02646 0.05078 0.00758 57 3S 0.38658 0.12738 3.41498 -0.11350 0.77017 58 3PX 0.01941 -0.07202 -0.15166 0.01326 0.25736 59 3PY -0.15854 0.17174 -1.53746 2.40215 -0.28363 60 3PZ 0.12798 -0.00646 1.96546 1.24193 0.46608 61 4XX -0.00106 -0.00008 0.01996 -0.00223 0.00573 62 4YY -0.00377 -0.00097 -0.02844 0.02060 -0.00789 63 4ZZ 0.00572 0.00611 -0.02874 -0.00882 -0.00760 64 4XY 0.00325 -0.00463 -0.00494 -0.00385 0.00780 65 4XZ -0.00534 -0.00133 0.00431 0.00408 -0.00379 66 4YZ 0.00475 0.02087 0.01929 0.01190 0.00949 67 8 C 1S 0.01416 0.01319 0.08242 -0.00105 0.01892 68 2S -0.01010 0.02290 -0.12048 0.00592 -0.02343 69 2PX -0.05049 0.07880 0.07665 0.01050 -0.43705 70 2PY -0.01804 0.00080 -0.08453 0.19468 0.00627 71 2PZ -0.01508 0.02045 -0.10387 -0.08974 -0.01161 72 3S -0.44558 -0.11010 -3.35035 0.10433 -0.70331 73 3PX 0.04061 -0.06181 -0.11040 0.11552 0.32035 74 3PY -0.14783 -0.04111 -1.25633 2.41909 -0.28552 75 3PZ -0.24103 -0.12911 -1.90977 -1.32555 -0.44163 76 4XX -0.00286 -0.00524 -0.00284 0.00030 -0.00183 77 4YY 0.00327 0.02040 -0.00477 -0.01166 0.00392 78 4ZZ 0.00040 -0.00147 -0.00922 0.00967 -0.00378 79 4XY -0.00401 0.00617 0.00229 0.00559 -0.00622 80 4XZ -0.00041 0.00140 0.00124 0.00034 -0.01519 81 4YZ -0.00575 -0.01789 -0.02187 -0.01845 -0.00723 82 9 C 1S -0.01492 -0.01160 -0.08928 0.00000 -0.01987 83 2S 0.02795 0.08423 0.04471 0.00000 0.01868 84 2PX -0.06390 0.10005 0.08849 0.00000 -0.42783 85 2PY 0.04473 0.09020 0.16489 0.00000 0.06964 86 2PZ 0.00000 0.00000 0.00000 -0.26650 0.00000 87 3S 0.38299 0.10120 2.98449 0.00000 0.65801 88 3PX 0.04323 -0.05872 0.04070 0.00000 0.32576 89 3PY 0.32178 0.08028 2.29610 0.00000 0.47252 90 3PZ 0.00000 0.00000 0.00000 -2.60250 0.00000 91 4XX 0.00266 0.00566 0.01816 0.00000 0.00344 92 4YY -0.00760 -0.01566 -0.03547 0.00000 -0.00938 93 4ZZ 0.00400 0.01431 0.00817 0.00000 0.00470 94 4XY 0.00048 0.00043 -0.00057 0.00000 -0.02062 95 4XZ 0.00000 0.00000 0.00000 0.00142 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00793 0.00000 97 10 C 1S 0.01416 0.01319 0.08242 0.00105 0.01892 98 2S -0.01010 0.02290 -0.12048 -0.00592 -0.02343 99 2PX -0.05049 0.07880 0.07665 -0.01050 -0.43705 100 2PY -0.01804 0.00080 -0.08453 -0.19468 0.00627 101 2PZ 0.01508 -0.02045 0.10387 -0.08974 0.01161 102 3S -0.44558 -0.11010 -3.35035 -0.10433 -0.70331 103 3PX 0.04061 -0.06181 -0.11040 -0.11552 0.32035 104 3PY -0.14783 -0.04111 -1.25633 -2.41909 -0.28552 105 3PZ 0.24103 0.12911 1.90977 -1.32555 0.44163 106 4XX -0.00286 -0.00524 -0.00284 -0.00030 -0.00183 107 4YY 0.00327 0.02040 -0.00477 0.01166 0.00392 108 4ZZ 0.00040 -0.00147 -0.00922 -0.00967 -0.00378 109 4XY -0.00401 0.00617 0.00229 -0.00559 -0.00622 110 4XZ 0.00041 -0.00140 -0.00124 0.00034 0.01519 111 4YZ 0.00575 0.01789 0.02187 -0.01845 0.00723 112 11 C 1S -0.01205 -0.01202 -0.07986 -0.00619 -0.01909 113 2S 0.02659 0.08437 -0.14225 0.00220 -0.02987 114 2PX -0.12966 0.13450 0.10163 -0.11230 -0.36947 115 2PY -0.01896 -0.09766 -0.12484 -0.20064 -0.03197 116 2PZ -0.00502 0.01540 -0.02646 0.05078 -0.00758 117 3S 0.38658 0.12738 3.41498 0.11350 0.77017 118 3PX 0.01941 -0.07202 -0.15166 -0.01326 0.25736 119 3PY -0.15854 0.17174 -1.53746 -2.40215 -0.28363 120 3PZ -0.12798 0.00646 -1.96546 1.24193 -0.46608 121 4XX -0.00106 -0.00008 0.01996 0.00223 0.00573 122 4YY -0.00377 -0.00097 -0.02844 -0.02060 -0.00789 123 4ZZ 0.00572 0.00611 -0.02874 0.00882 -0.00760 124 4XY 0.00325 -0.00463 -0.00494 0.00385 0.00780 125 4XZ 0.00534 0.00133 -0.00431 0.00408 0.00379 126 4YZ -0.00475 -0.02087 -0.01929 0.01190 -0.00949 127 12 H 1S -0.01814 -0.05767 -0.23404 0.05717 -0.06899 128 2S -0.00245 -0.08084 0.90106 0.04140 0.22431 129 13 H 1S -0.00027 -0.03146 0.00414 0.02184 -0.00927 130 2S -0.08661 0.00538 -0.77831 -0.05352 -0.16759 131 14 H 1S -0.03340 -0.07781 -0.20066 0.00000 -0.06081 132 2S 0.16833 0.13025 0.99275 0.00000 0.22545 133 15 H 1S -0.00027 -0.03146 0.00414 -0.02184 -0.00927 134 2S -0.08661 0.00538 -0.77831 0.05352 -0.16759 135 16 H 1S -0.01814 -0.05767 -0.23404 -0.05717 -0.06899 136 2S -0.00245 -0.08084 0.90106 -0.04140 0.22431 137 17 C 1S -0.00828 -0.02015 0.00894 -0.01293 -0.00131 138 2S 0.12955 0.23903 -0.02986 0.11919 0.02608 139 2PX -0.42081 0.24133 -0.04843 0.14842 0.21272 140 2PY -0.01659 -0.17887 0.17328 -0.02743 -0.02648 141 2PZ 0.31406 0.54544 -0.09279 0.34643 0.03553 142 3S -0.35279 -0.41367 -0.11950 -0.38026 -0.04123 143 3PX 0.93686 -0.52341 -0.03563 -0.38927 -0.38533 144 3PY 0.01422 0.29107 -0.30351 0.22090 0.04221 145 3PZ -0.37071 -0.69672 -0.14110 -0.91610 -0.11598 146 4XX 0.02371 -0.00862 -0.02125 -0.02567 -0.01104 147 4YY 0.01814 0.04542 0.04681 0.00042 0.01832 148 4ZZ -0.03880 -0.04197 -0.01066 0.01591 -0.00520 149 4XY 0.04001 -0.01649 0.01112 -0.00042 -0.01774 150 4XZ 0.03857 -0.00741 -0.00176 -0.01515 -0.00864 151 4YZ -0.00644 0.01108 -0.01056 0.03757 0.00005 152 18 H 1S -0.24062 -0.04482 -0.06199 0.00281 0.00966 153 2S -0.06991 0.19375 -0.05691 -0.17813 0.01819 154 19 H 1S 0.23444 -0.15465 -0.09266 -0.18295 -0.09071 155 2S 0.28242 -0.12809 -0.07197 -0.17052 -0.08069 156 20 H 1S 0.04401 0.06527 0.15575 -0.02082 0.03637 157 2S -0.01307 -0.02527 0.02654 -0.06752 -0.01313 61 62 63 64 65 V V V V V Eigenvalues -- 0.57019 0.59309 0.59596 0.60367 0.61301 1 1 C 1S -0.00596 -0.01073 -0.01576 -0.00832 0.00257 2 2S 0.07150 0.07079 0.09714 0.03022 -0.00039 3 2PX 0.01581 0.02890 0.07747 -0.06560 0.00412 4 2PY -0.03962 -0.19749 -0.16888 -0.10414 -0.02765 5 2PZ -0.12496 -0.01150 -0.19239 0.02230 -0.00947 6 3S -0.21503 0.00430 -0.12253 -0.11992 0.00377 7 3PX -0.09956 -0.01062 -0.15554 0.31179 -0.01471 8 3PY 0.01117 0.27811 0.20783 0.25149 0.11054 9 3PZ 0.27442 0.00631 0.22013 0.08267 -0.02416 10 4XX -0.00023 0.02498 0.01944 0.02867 -0.00614 11 4YY 0.01417 -0.05414 -0.03841 -0.02375 0.02874 12 4ZZ -0.01115 0.02571 0.00192 -0.01754 -0.01613 13 4XY 0.00090 -0.00785 0.00166 0.00315 -0.00276 14 4XZ 0.00104 -0.00021 0.02227 -0.03335 0.00458 15 4YZ -0.00115 -0.02318 -0.01825 0.00000 0.01747 16 2 H 1S -0.03020 0.09207 0.08185 -0.14908 -0.03909 17 2S 0.05428 -0.12441 -0.03287 -0.08065 0.09024 18 3 H 1S 0.00709 -0.19554 -0.10982 -0.08449 0.06188 19 2S 0.05449 0.03222 0.08384 -0.03082 -0.12711 20 4 H 1S -0.04049 0.08245 -0.02413 0.17601 -0.04143 21 2S -0.04536 -0.07907 -0.06245 0.04083 0.06755 22 5 N 1S 0.02133 0.03136 0.00000 0.00000 -0.01332 23 2S -0.10578 -0.00776 0.00000 0.00000 0.01169 24 2PX 0.03089 0.01595 0.00000 0.00000 -0.03931 25 2PY -0.00742 -0.03639 0.00000 0.00000 -0.03072 26 2PZ 0.00000 0.00000 -0.23524 -0.08176 0.00000 27 3S 0.12253 -0.30752 0.00000 0.00000 0.12367 28 3PX -0.00243 -0.00568 0.00000 0.00000 0.02937 29 3PY 0.40545 0.28297 0.00000 0.00000 -0.16340 30 3PZ 0.00000 0.00000 0.16219 0.36263 0.00000 31 4XX -0.00952 -0.03654 0.00000 0.00000 0.01085 32 4YY -0.00382 0.09903 0.00000 0.00000 -0.06218 33 4ZZ 0.01668 0.00761 0.00000 0.00000 0.02778 34 4XY -0.00623 0.00552 0.00000 0.00000 -0.00428 35 4XZ 0.00000 0.00000 -0.02596 0.03289 0.00000 36 4YZ 0.00000 0.00000 0.04080 0.02037 0.00000 37 6 C 1S -0.04438 0.06738 0.00000 0.00000 0.01051 38 2S -0.44512 0.08343 0.00000 0.00000 -0.27579 39 2PX -0.00428 -0.00815 0.00000 0.00000 -0.08313 40 2PY 0.16647 0.70397 0.00000 0.00000 -0.22598 41 2PZ 0.00000 0.00000 0.53252 -0.03045 0.00000 42 3S 1.26789 -1.66637 0.00000 0.00000 1.44436 43 3PX 0.00922 0.09669 0.00000 0.00000 0.01680 44 3PY -0.16310 0.96416 0.00000 0.00000 -0.44965 45 3PZ 0.00000 0.00000 0.62480 -0.80169 0.00000 46 4XX 0.03176 -0.02555 0.00000 0.00000 -0.02492 47 4YY -0.02180 0.00201 0.00000 0.00000 -0.01594 48 4ZZ -0.12029 0.08409 0.00000 0.00000 0.04386 49 4XY -0.00196 0.00890 0.00000 0.00000 0.00620 50 4XZ 0.00000 0.00000 0.00441 -0.01834 0.00000 51 4YZ 0.00000 0.00000 0.02355 -0.01363 0.00000 52 7 C 1S 0.01095 -0.07283 -0.05798 -0.01828 0.01163 53 2S -0.48936 0.08141 -0.01983 0.02874 -0.21594 54 2PX 0.01437 -0.00589 -0.12312 0.50457 -0.04859 55 2PY 0.02416 0.17589 -0.07763 -0.17667 0.26639 56 2PZ -0.30841 0.27092 0.17290 -0.06488 0.16215 57 3S 0.13317 1.54507 0.18129 0.17256 -0.85633 58 3PX -0.01720 -0.01602 0.17654 -0.56786 0.07560 59 3PY 0.01521 -0.89786 0.83083 -0.63067 0.19672 60 3PZ -0.11114 1.07823 0.46193 -0.32842 -0.99212 61 4XX 0.00485 0.03651 0.04224 0.00854 0.01964 62 4YY -0.07652 -0.01001 -0.08348 -0.02245 -0.03005 63 4ZZ -0.01138 -0.05118 -0.03500 0.00151 -0.04999 64 4XY -0.00567 -0.00270 -0.00116 -0.03344 -0.00295 65 4XZ -0.00306 -0.00490 -0.00759 0.02424 -0.00456 66 4YZ -0.03865 -0.01434 -0.01894 0.00638 0.01583 67 8 C 1S -0.00624 0.03627 0.04514 0.02030 -0.07229 68 2S -0.39087 -0.12850 -0.11936 -0.00575 -0.12270 69 2PX -0.00852 0.01567 -0.07285 0.33500 0.04478 70 2PY -0.12334 -0.18384 -0.27212 -0.18048 -0.13699 71 2PZ -0.15284 0.04892 -0.02029 0.03722 0.25890 72 3S 0.63548 -1.70124 0.04786 -0.02665 1.44753 73 3PX 0.01388 -0.05294 0.08916 -0.33362 -0.02379 74 3PY 0.16836 -0.52857 1.06465 -0.67013 0.69143 75 3PZ 0.38668 -1.34783 -0.66717 0.36188 0.54973 76 4XX 0.00438 0.00492 -0.03246 -0.01272 0.05092 77 4YY -0.05130 -0.02151 0.04064 0.02563 -0.04299 78 4ZZ -0.01156 -0.01993 0.02826 0.01140 -0.08192 79 4XY -0.00158 -0.00217 -0.00305 0.03478 -0.00841 80 4XZ 0.00180 0.00327 -0.00449 0.01940 0.00330 81 4YZ 0.03862 0.03450 -0.01891 -0.01211 -0.02728 82 9 C 1S 0.01028 -0.02088 0.00000 0.00000 0.06876 83 2S -0.36122 -0.11276 0.00000 0.00000 -0.30834 84 2PX -0.00804 0.03367 0.00000 0.00000 0.09007 85 2PY -0.20262 -0.07229 0.00000 0.00000 -0.14868 86 2PZ 0.00000 0.00000 -0.49383 -0.11894 0.00000 87 3S -0.10582 2.00056 0.00000 0.00000 -0.79500 88 3PX -0.00914 0.03189 0.00000 0.00000 -0.13789 89 3PY -0.14808 1.45773 0.00000 0.00000 -1.06671 90 3PZ 0.00000 0.00000 -0.44556 1.08532 0.00000 91 4XX 0.00328 -0.01206 0.00000 0.00000 -0.02208 92 4YY 0.01291 0.00893 0.00000 0.00000 -0.04180 93 4ZZ -0.07516 0.02293 0.00000 0.00000 0.05617 94 4XY 0.00037 0.00385 0.00000 0.00000 0.00622 95 4XZ 0.00000 0.00000 0.00404 -0.01957 0.00000 96 4YZ 0.00000 0.00000 0.00843 0.00000 0.00000 97 10 C 1S -0.00624 0.03627 -0.04514 -0.02030 -0.07229 98 2S -0.39087 -0.12850 0.11936 0.00575 -0.12270 99 2PX -0.00852 0.01567 0.07285 -0.33500 0.04478 100 2PY -0.12334 -0.18384 0.27212 0.18048 -0.13699 101 2PZ 0.15284 -0.04892 -0.02029 0.03722 -0.25890 102 3S 0.63548 -1.70124 -0.04786 0.02665 1.44753 103 3PX 0.01388 -0.05294 -0.08916 0.33362 -0.02379 104 3PY 0.16836 -0.52857 -1.06465 0.67013 0.69143 105 3PZ -0.38668 1.34783 -0.66717 0.36188 -0.54973 106 4XX 0.00438 0.00492 0.03246 0.01272 0.05092 107 4YY -0.05130 -0.02151 -0.04064 -0.02563 -0.04299 108 4ZZ -0.01156 -0.01993 -0.02826 -0.01140 -0.08192 109 4XY -0.00158 -0.00217 0.00305 -0.03478 -0.00841 110 4XZ -0.00180 -0.00327 -0.00449 0.01940 -0.00330 111 4YZ -0.03862 -0.03450 -0.01891 -0.01211 0.02728 112 11 C 1S 0.01095 -0.07283 0.05798 0.01828 0.01163 113 2S -0.48936 0.08141 0.01983 -0.02874 -0.21594 114 2PX 0.01437 -0.00589 0.12312 -0.50457 -0.04859 115 2PY 0.02416 0.17589 0.07763 0.17667 0.26639 116 2PZ 0.30841 -0.27092 0.17290 -0.06488 -0.16215 117 3S 0.13317 1.54507 -0.18129 -0.17256 -0.85633 118 3PX -0.01720 -0.01602 -0.17654 0.56786 0.07560 119 3PY 0.01521 -0.89786 -0.83083 0.63067 0.19672 120 3PZ 0.11114 -1.07823 0.46193 -0.32842 0.99212 121 4XX 0.00485 0.03651 -0.04224 -0.00854 0.01964 122 4YY -0.07652 -0.01001 0.08348 0.02245 -0.03005 123 4ZZ -0.01138 -0.05118 0.03500 -0.00151 -0.04999 124 4XY -0.00567 -0.00270 0.00116 0.03344 -0.00295 125 4XZ 0.00306 0.00490 -0.00759 0.02424 0.00456 126 4YZ 0.03865 0.01434 -0.01894 0.00638 -0.01583 127 12 H 1S 0.08408 -0.12912 0.17886 0.06135 -0.22428 128 2S -0.35100 0.78265 0.01346 0.05110 -0.36074 129 13 H 1S 0.08376 0.04908 -0.12742 -0.05958 -0.39678 130 2S -0.02794 -0.67512 0.09923 -0.00004 0.47299 131 14 H 1S 0.10956 0.01577 0.00000 0.00000 -0.02863 132 2S -0.26122 0.50956 0.00000 0.00000 -0.44565 133 15 H 1S 0.08376 0.04908 0.12742 0.05958 -0.39678 134 2S -0.02794 -0.67512 -0.09923 0.00004 0.47299 135 16 H 1S 0.08408 -0.12912 -0.17886 -0.06135 -0.22428 136 2S -0.35100 0.78265 -0.01346 -0.05110 -0.36074 137 17 C 1S -0.00596 -0.01073 0.01576 0.00832 0.00257 138 2S 0.07150 0.07079 -0.09714 -0.03022 -0.00039 139 2PX 0.01581 0.02890 -0.07747 0.06560 0.00412 140 2PY -0.03962 -0.19749 0.16888 0.10414 -0.02765 141 2PZ 0.12496 0.01150 -0.19239 0.02230 0.00947 142 3S -0.21503 0.00430 0.12253 0.11992 0.00377 143 3PX -0.09956 -0.01062 0.15554 -0.31179 -0.01471 144 3PY 0.01117 0.27811 -0.20783 -0.25149 0.11054 145 3PZ -0.27442 -0.00631 0.22013 0.08267 0.02416 146 4XX -0.00023 0.02498 -0.01944 -0.02867 -0.00614 147 4YY 0.01417 -0.05414 0.03841 0.02375 0.02874 148 4ZZ -0.01115 0.02571 -0.00192 0.01754 -0.01613 149 4XY 0.00090 -0.00785 -0.00166 -0.00315 -0.00276 150 4XZ -0.00104 0.00021 0.02227 -0.03335 -0.00458 151 4YZ 0.00115 0.02318 -0.01825 0.00000 -0.01747 152 18 H 1S -0.03020 0.09207 -0.08185 0.14908 -0.03909 153 2S 0.05428 -0.12441 0.03287 0.08065 0.09024 154 19 H 1S -0.04049 0.08245 0.02413 -0.17601 -0.04143 155 2S -0.04536 -0.07907 0.06245 -0.04083 0.06755 156 20 H 1S 0.00709 -0.19554 0.10982 0.08449 0.06188 157 2S 0.05449 0.03222 -0.08384 0.03082 -0.12711 66 67 68 69 70 V V V V V Eigenvalues -- 0.62277 0.62874 0.63176 0.64087 0.69070 1 1 C 1S 0.00035 -0.00174 0.00407 0.00658 -0.00407 2 2S 0.00364 -0.01500 -0.02292 0.01219 -0.02034 3 2PX -0.17867 -0.00107 -0.12663 0.18373 0.08017 4 2PY 0.06877 -0.00448 -0.01727 0.05457 -0.09631 5 2PZ -0.03739 0.00094 0.11972 -0.04348 0.03325 6 3S -0.10232 0.09682 0.03218 0.00685 0.14697 7 3PX 0.25209 0.04133 0.27309 -0.53755 -0.15438 8 3PY -0.15011 0.00937 0.11882 -0.13403 0.23596 9 3PZ 0.05280 -0.08027 -0.17085 -0.00835 -0.06503 10 4XX 0.00195 0.00674 0.00973 -0.03454 -0.00344 11 4YY -0.00186 -0.01949 0.00049 0.03216 -0.00033 12 4ZZ -0.00361 0.00474 -0.00496 0.01748 0.00077 13 4XY 0.01527 -0.00162 0.00179 -0.01268 -0.01953 14 4XZ 0.00082 -0.00054 -0.01696 0.04321 0.00693 15 4YZ -0.00735 -0.00273 0.01997 -0.00925 0.00635 16 2 H 1S 0.04253 0.02870 -0.06748 0.17516 -0.02527 17 2S -0.02503 -0.02189 0.02814 0.09875 0.03269 18 3 H 1S 0.01673 -0.04300 -0.02720 0.09447 -0.04001 19 2S 0.07590 0.01168 -0.07369 -0.01056 -0.14000 20 4 H 1S -0.01421 0.03736 0.07099 -0.22511 -0.02655 21 2S 0.05315 -0.00199 0.08595 -0.06001 -0.02306 22 5 N 1S -0.00402 -0.00556 0.00000 0.00000 0.00289 23 2S 0.03567 0.04548 0.00000 0.00000 -0.05862 24 2PX 0.20220 0.02306 0.00000 0.00000 -0.20334 25 2PY -0.05668 -0.02851 0.00000 0.00000 0.01161 26 2PZ 0.00000 0.00000 0.10749 0.01531 0.00000 27 3S 0.01091 0.13654 0.00000 0.00000 -0.02625 28 3PX -0.23132 -0.03543 0.00000 0.00000 0.12112 29 3PY 0.12593 -0.23435 0.00000 0.00000 -0.08794 30 3PZ 0.00000 0.00000 -0.07875 -0.22446 0.00000 31 4XX 0.00640 -0.00820 0.00000 0.00000 -0.00205 32 4YY 0.01583 0.02306 0.00000 0.00000 -0.03365 33 4ZZ -0.00629 -0.00050 0.00000 0.00000 0.00226 34 4XY -0.00911 0.00189 0.00000 0.00000 0.01103 35 4XZ 0.00000 0.00000 0.01635 -0.03399 0.00000 36 4YZ 0.00000 0.00000 -0.00101 -0.00435 0.00000 37 6 C 1S 0.00678 0.01494 0.00000 0.00000 -0.00204 38 2S -0.00640 0.27354 0.00000 0.00000 -0.05292 39 2PX 0.40141 0.03421 0.00000 0.00000 -0.54799 40 2PY 0.02015 -0.01396 0.00000 0.00000 -0.03322 41 2PZ 0.00000 0.00000 -0.36351 -0.10788 0.00000 42 3S 0.48567 -0.52976 0.00000 0.00000 -0.24330 43 3PX -0.26822 -0.03951 0.00000 0.00000 0.84012 44 3PY -0.25748 -0.25943 0.00000 0.00000 0.25999 45 3PZ 0.00000 0.00000 0.17290 1.03673 0.00000 46 4XX -0.01313 -0.01378 0.00000 0.00000 0.00403 47 4YY 0.01648 0.02577 0.00000 0.00000 -0.01219 48 4ZZ 0.02055 0.05237 0.00000 0.00000 -0.01158 49 4XY -0.01995 0.00144 0.00000 0.00000 -0.00684 50 4XZ 0.00000 0.00000 0.01022 -0.01471 0.00000 51 4YZ 0.00000 0.00000 -0.03112 0.00680 0.00000 52 7 C 1S -0.00187 0.02289 0.01212 0.02193 -0.00011 53 2S 0.00510 0.02327 0.27997 0.21713 -0.02032 54 2PX 0.39524 0.04297 -0.07636 -0.07137 0.16276 55 2PY 0.05283 0.14907 -0.32287 -0.03253 -0.02199 56 2PZ 0.03629 0.08109 -0.13177 0.04983 -0.01121 57 3S -0.30368 0.05528 0.06967 -0.26990 0.18302 58 3PX -0.47116 -0.04355 -0.00156 0.24245 -0.24488 59 3PY 0.01289 -0.05119 -0.05760 0.77424 0.00003 60 3PZ -0.30206 -0.11834 -0.00447 0.41120 0.20330 61 4XX 0.00817 -0.01879 -0.02281 -0.02621 -0.00349 62 4YY -0.00910 0.05689 0.03276 0.04396 0.00229 63 4ZZ -0.00892 0.00314 0.06531 0.04895 0.00108 64 4XY 0.00396 0.00449 0.01374 -0.00578 -0.01866 65 4XZ 0.02417 0.00280 -0.00556 0.00516 0.00174 66 4YZ -0.00514 0.01183 0.01877 -0.00924 0.00357 67 8 C 1S -0.01281 -0.00480 0.04785 0.02115 0.00135 68 2S 0.00139 -0.36499 0.25126 0.19981 0.02235 69 2PX -0.24393 -0.00004 -0.31171 0.46920 0.40327 70 2PY -0.07189 0.41674 0.03038 0.15634 0.00273 71 2PZ 0.07531 -0.30042 -0.03751 -0.09581 -0.00255 72 3S 0.25173 0.36350 -0.11734 -0.14296 -0.09970 73 3PX 0.26782 -0.00710 0.35748 -0.58870 -0.71903 74 3PY 0.19087 -0.53934 -0.64304 0.57839 -0.02203 75 3PZ 0.12445 0.13080 0.33408 -0.28853 -0.06531 76 4XX 0.00848 0.02045 -0.05137 -0.02654 0.00064 77 4YY -0.00686 -0.06306 0.08554 0.03569 0.00079 78 4ZZ -0.01061 -0.03381 0.07558 0.05791 0.00288 79 4XY 0.01834 -0.00262 -0.00181 0.00899 0.01748 80 4XZ -0.03205 -0.00476 -0.01437 0.01943 -0.00423 81 4YZ 0.00284 -0.02603 -0.01962 -0.00268 -0.00098 82 9 C 1S 0.02111 -0.07421 0.00000 0.00000 -0.00163 83 2S -0.01940 -0.47653 0.00000 0.00000 0.01701 84 2PX -0.60853 -0.05732 0.00000 0.00000 -0.64393 85 2PY -0.01569 0.06415 0.00000 0.00000 0.04032 86 2PZ 0.00000 0.00000 -0.45032 -0.31915 0.00000 87 3S -0.23539 0.61130 0.00000 0.00000 0.06525 88 3PX 0.61744 0.06735 0.00000 0.00000 1.15332 89 3PY -0.23585 0.05359 0.00000 0.00000 -0.01029 90 3PZ 0.00000 0.00000 1.24206 -0.47324 0.00000 91 4XX -0.01666 0.07960 0.00000 0.00000 -0.00021 92 4YY 0.01014 -0.12498 0.00000 0.00000 0.00327 93 4ZZ 0.02228 -0.13411 0.00000 0.00000 -0.00088 94 4XY -0.04439 -0.01486 0.00000 0.00000 -0.00945 95 4XZ 0.00000 0.00000 0.02022 -0.02721 0.00000 96 4YZ 0.00000 0.00000 0.02399 0.02565 0.00000 97 10 C 1S -0.01281 -0.00480 -0.04785 -0.02115 0.00135 98 2S 0.00139 -0.36499 -0.25126 -0.19981 0.02235 99 2PX -0.24393 -0.00004 0.31171 -0.46920 0.40327 100 2PY -0.07189 0.41674 -0.03038 -0.15634 0.00273 101 2PZ -0.07531 0.30042 -0.03751 -0.09581 0.00255 102 3S 0.25173 0.36350 0.11734 0.14296 -0.09970 103 3PX 0.26782 -0.00710 -0.35748 0.58870 -0.71903 104 3PY 0.19087 -0.53934 0.64304 -0.57839 -0.02203 105 3PZ -0.12445 -0.13080 0.33408 -0.28853 0.06531 106 4XX 0.00848 0.02045 0.05137 0.02654 0.00064 107 4YY -0.00686 -0.06306 -0.08554 -0.03569 0.00079 108 4ZZ -0.01061 -0.03381 -0.07558 -0.05791 0.00288 109 4XY 0.01834 -0.00262 0.00181 -0.00899 0.01748 110 4XZ 0.03205 0.00476 -0.01437 0.01943 0.00423 111 4YZ -0.00284 0.02603 -0.01962 -0.00268 0.00098 112 11 C 1S -0.00187 0.02289 -0.01212 -0.02193 -0.00011 113 2S 0.00510 0.02327 -0.27997 -0.21713 -0.02032 114 2PX 0.39524 0.04297 0.07636 0.07137 0.16276 115 2PY 0.05283 0.14907 0.32287 0.03253 -0.02199 116 2PZ -0.03629 -0.08109 -0.13177 0.04983 0.01121 117 3S -0.30368 0.05528 -0.06967 0.26990 0.18302 118 3PX -0.47116 -0.04355 0.00156 -0.24245 -0.24488 119 3PY 0.01289 -0.05119 0.05760 -0.77424 0.00003 120 3PZ 0.30206 0.11834 -0.00447 0.41120 -0.20330 121 4XX 0.00817 -0.01879 0.02281 0.02621 -0.00349 122 4YY -0.00910 0.05689 -0.03276 -0.04396 0.00229 123 4ZZ -0.00892 0.00314 -0.06531 -0.04895 0.00108 124 4XY 0.00396 0.00449 -0.01374 0.00578 -0.01866 125 4XZ -0.02417 -0.00280 -0.00556 0.00516 -0.00174 126 4YZ 0.00514 -0.01183 0.01877 -0.00924 -0.00357 127 12 H 1S -0.03298 0.04438 -0.12234 -0.18658 0.00014 128 2S -0.14276 0.02175 -0.00132 -0.04243 0.12295 129 13 H 1S -0.04683 -0.17722 -0.25031 -0.16553 0.01037 130 2S 0.10161 -0.11912 -0.02250 0.00976 -0.02995 131 14 H 1S 0.05625 -0.47391 0.00000 0.00000 -0.00218 132 2S -0.09365 0.05464 0.00000 0.00000 0.01095 133 15 H 1S -0.04683 -0.17722 0.25031 0.16553 0.01037 134 2S 0.10161 -0.11912 0.02250 -0.00976 -0.02995 135 16 H 1S -0.03298 0.04438 0.12234 0.18658 0.00014 136 2S -0.14276 0.02175 0.00132 0.04243 0.12295 137 17 C 1S 0.00035 -0.00174 -0.00407 -0.00658 -0.00407 138 2S 0.00364 -0.01500 0.02292 -0.01219 -0.02034 139 2PX -0.17867 -0.00107 0.12663 -0.18373 0.08017 140 2PY 0.06877 -0.00448 0.01727 -0.05457 -0.09631 141 2PZ 0.03739 -0.00094 0.11972 -0.04348 -0.03325 142 3S -0.10232 0.09682 -0.03218 -0.00685 0.14697 143 3PX 0.25209 0.04133 -0.27309 0.53755 -0.15438 144 3PY -0.15011 0.00937 -0.11882 0.13403 0.23596 145 3PZ -0.05280 0.08027 -0.17085 -0.00835 0.06503 146 4XX 0.00195 0.00674 -0.00973 0.03454 -0.00344 147 4YY -0.00186 -0.01949 -0.00049 -0.03216 -0.00033 148 4ZZ -0.00361 0.00474 0.00496 -0.01748 0.00077 149 4XY 0.01527 -0.00162 -0.00179 0.01268 -0.01953 150 4XZ -0.00082 0.00054 -0.01696 0.04321 -0.00693 151 4YZ 0.00735 0.00273 0.01997 -0.00925 -0.00635 152 18 H 1S 0.04253 0.02870 0.06748 -0.17516 -0.02527 153 2S -0.02503 -0.02189 -0.02814 -0.09875 0.03269 154 19 H 1S -0.01421 0.03736 -0.07099 0.22511 -0.02655 155 2S 0.05315 -0.00199 -0.08595 0.06001 -0.02306 156 20 H 1S 0.01673 -0.04300 0.02720 -0.09447 -0.04001 157 2S 0.07590 0.01168 0.07369 0.01056 -0.14000 71 72 73 74 75 V V V V V Eigenvalues -- 0.69722 0.71920 0.74570 0.76690 0.81282 1 1 C 1S 0.01248 -0.02348 -0.03089 -0.00873 -0.04056 2 2S -0.09531 0.01552 -0.07452 -0.04359 0.16781 3 2PX -0.24196 -0.35895 -0.11036 -0.09793 -0.00229 4 2PY 0.04525 0.04183 -0.53459 0.01255 -0.40911 5 2PZ 0.17041 -0.36348 0.17275 -0.03448 0.33259 6 3S 0.20917 0.28728 0.59178 0.05626 -0.46650 7 3PX 0.46320 0.93869 0.24032 0.08368 -0.14542 8 3PY -0.13953 -0.11139 1.34537 -0.00757 1.52607 9 3PZ -0.44636 0.92233 -0.19084 0.13320 -0.53308 10 4XX 0.02025 -0.00591 -0.00713 -0.01146 0.02216 11 4YY -0.02776 -0.00615 0.01172 -0.01754 0.02962 12 4ZZ 0.01207 -0.00868 -0.03535 0.00990 -0.07554 13 4XY 0.01040 0.05333 0.00352 -0.02300 -0.02570 14 4XZ -0.00859 -0.04567 0.00878 0.03993 0.03624 15 4YZ 0.04283 -0.02140 0.04632 -0.01605 0.02269 16 2 H 1S 0.04606 -0.34104 -0.26133 0.13344 -0.17657 17 2S 0.00131 -0.55428 0.12685 -0.26387 0.60931 18 3 H 1S -0.06266 -0.05730 -0.14200 -0.08669 -0.18838 19 2S 0.12662 -0.07855 -0.92384 0.04642 -0.86094 20 4 H 1S 0.11356 0.04305 -0.22671 -0.14334 -0.28730 21 2S 0.14060 0.08541 0.22387 0.11798 0.39469 22 5 N 1S 0.00000 0.00000 0.01068 0.00154 0.00000 23 2S 0.00000 0.00000 -0.30301 -0.04872 0.00000 24 2PX 0.00000 0.00000 -0.09740 -0.08839 0.00000 25 2PY 0.00000 0.00000 -0.03220 -0.13290 0.00000 26 2PZ 0.32647 -0.30966 0.00000 0.00000 -0.41565 27 3S 0.00000 0.00000 -0.20222 -0.24372 0.00000 28 3PX 0.00000 0.00000 0.12964 -0.17234 0.00000 29 3PY 0.00000 0.00000 -0.12534 0.42728 0.00000 30 3PZ -0.47752 0.10801 0.00000 0.00000 0.98380 31 4XX 0.00000 0.00000 -0.00687 0.01436 0.00000 32 4YY 0.00000 0.00000 -0.15372 -0.03046 0.00000 33 4ZZ 0.00000 0.00000 0.00654 -0.02269 0.00000 34 4XY 0.00000 0.00000 -0.00831 -0.00838 0.00000 35 4XZ -0.00318 -0.00799 0.00000 0.00000 -0.00957 36 4YZ -0.02141 0.03912 0.00000 0.00000 -0.01760 37 6 C 1S 0.00000 0.00000 -0.00677 0.00626 0.00000 38 2S 0.00000 0.00000 -0.27948 -0.04255 0.00000 39 2PX 0.00000 0.00000 0.23885 -0.61992 0.00000 40 2PY 0.00000 0.00000 -0.25045 -0.05140 0.00000 41 2PZ -0.04416 0.06140 0.00000 0.00000 -0.30054 42 3S 0.00000 0.00000 -0.85719 0.16170 0.00000 43 3PX 0.00000 0.00000 -0.37148 1.54445 0.00000 44 3PY 0.00000 0.00000 1.95173 0.56852 0.00000 45 3PZ -0.38305 0.62282 0.00000 0.00000 0.84214 46 4XX 0.00000 0.00000 0.01173 -0.00601 0.00000 47 4YY 0.00000 0.00000 -0.06350 0.02385 0.00000 48 4ZZ 0.00000 0.00000 -0.03310 -0.00677 0.00000 49 4XY 0.00000 0.00000 0.00099 -0.02173 0.00000 50 4XZ 0.02302 0.02875 0.00000 0.00000 0.01365 51 4YZ -0.02137 0.01480 0.00000 0.00000 -0.01948 52 7 C 1S -0.01591 0.01163 -0.00474 0.00111 -0.00262 53 2S -0.13500 0.12088 -0.06886 0.01816 0.18743 54 2PX -0.45415 -0.16766 0.02141 0.39964 -0.12125 55 2PY -0.18647 0.18921 0.07608 0.02894 0.15733 56 2PZ -0.12889 0.10893 -0.02470 -0.02800 -0.08185 57 3S 0.42070 -0.27782 1.25833 0.19639 0.22623 58 3PX 0.70528 0.32826 0.04553 -1.17246 0.22673 59 3PY -0.28593 0.37831 -0.67055 -0.18467 -0.23847 60 3PZ -0.16656 0.27631 1.12996 0.24041 0.32472 61 4XX 0.01662 -0.01465 -0.00905 -0.00250 -0.00430 62 4YY -0.02734 0.01933 0.01941 0.00557 0.01541 63 4ZZ -0.03345 0.03090 0.00017 0.00598 0.05208 64 4XY -0.00563 -0.00678 0.01411 -0.00532 -0.00737 65 4XZ -0.01529 -0.01215 -0.00570 0.01334 -0.00510 66 4YZ 0.02782 -0.02516 0.00529 -0.00044 0.03180 67 8 C 1S 0.00401 -0.00334 0.00411 -0.00237 -0.00713 68 2S -0.08518 0.07560 0.12363 0.03706 -0.04073 69 2PX 0.33886 0.12778 -0.07110 -0.33149 0.04860 70 2PY -0.17653 0.14346 0.15079 0.03981 -0.09472 71 2PZ 0.04708 -0.03946 0.02576 -0.00013 0.06993 72 3S 0.27478 -0.19567 -1.09530 -0.23010 -0.12847 73 3PX -0.63769 -0.21530 0.07925 0.97688 -0.13621 74 3PY -0.51977 0.57363 -0.65812 -0.15900 0.05760 75 3PZ 0.34355 -0.35752 -0.54103 -0.03837 -0.25899 76 4XX -0.00204 0.00060 0.00475 0.00300 0.01408 77 4YY 0.01877 -0.01438 -0.01154 -0.00555 -0.02436 78 4ZZ -0.02598 0.02370 0.01255 0.00272 -0.01666 79 4XY -0.00401 0.00082 -0.00464 0.00008 0.00282 80 4XZ 0.00935 0.00380 -0.00960 0.00892 -0.00055 81 4YZ -0.01422 0.01600 0.00900 -0.00364 -0.01459 82 9 C 1S 0.00000 0.00000 -0.00675 0.00110 0.00000 83 2S 0.00000 0.00000 0.02541 0.01638 0.00000 84 2PX 0.00000 0.00000 0.01795 0.36804 0.00000 85 2PY 0.00000 0.00000 -0.02953 -0.01621 0.00000 86 2PZ 0.06470 -0.04823 0.00000 0.00000 0.08067 87 3S 0.00000 0.00000 0.56545 0.01483 0.00000 88 3PX 0.00000 0.00000 -0.04394 -0.98713 0.00000 89 3PY 0.00000 0.00000 0.62059 0.08875 0.00000 90 3PZ 0.84198 -0.83609 0.00000 0.00000 -0.12843 91 4XX 0.00000 0.00000 -0.00368 -0.00099 0.00000 92 4YY 0.00000 0.00000 0.02888 0.00541 0.00000 93 4ZZ 0.00000 0.00000 -0.01049 -0.00096 0.00000 94 4XY 0.00000 0.00000 -0.00638 0.00695 0.00000 95 4XZ -0.01355 -0.00149 0.00000 0.00000 0.00391 96 4YZ -0.00528 0.00479 0.00000 0.00000 -0.02295 97 10 C 1S -0.00401 0.00334 0.00411 -0.00237 0.00713 98 2S 0.08518 -0.07560 0.12363 0.03706 0.04073 99 2PX -0.33886 -0.12778 -0.07110 -0.33149 -0.04860 100 2PY 0.17653 -0.14346 0.15079 0.03981 0.09472 101 2PZ 0.04708 -0.03946 -0.02576 0.00013 0.06993 102 3S -0.27478 0.19567 -1.09530 -0.23010 0.12847 103 3PX 0.63769 0.21530 0.07925 0.97688 0.13621 104 3PY 0.51977 -0.57363 -0.65812 -0.15900 -0.05760 105 3PZ 0.34355 -0.35752 0.54103 0.03837 -0.25899 106 4XX 0.00204 -0.00060 0.00475 0.00300 -0.01408 107 4YY -0.01877 0.01438 -0.01154 -0.00555 0.02436 108 4ZZ 0.02598 -0.02370 0.01255 0.00272 0.01666 109 4XY 0.00401 -0.00082 -0.00464 0.00008 -0.00282 110 4XZ 0.00935 0.00380 0.00960 -0.00892 -0.00055 111 4YZ -0.01422 0.01600 -0.00900 0.00364 -0.01459 112 11 C 1S 0.01591 -0.01163 -0.00474 0.00111 0.00262 113 2S 0.13500 -0.12088 -0.06886 0.01816 -0.18743 114 2PX 0.45415 0.16766 0.02141 0.39964 0.12125 115 2PY 0.18647 -0.18921 0.07608 0.02894 -0.15733 116 2PZ -0.12889 0.10893 0.02470 0.02800 -0.08185 117 3S -0.42070 0.27782 1.25833 0.19639 -0.22623 118 3PX -0.70528 -0.32826 0.04553 -1.17246 -0.22673 119 3PY 0.28593 -0.37831 -0.67055 -0.18467 0.23847 120 3PZ -0.16656 0.27631 -1.12996 -0.24041 0.32472 121 4XX -0.01662 0.01465 -0.00905 -0.00250 0.00430 122 4YY 0.02734 -0.01933 0.01941 0.00557 -0.01541 123 4ZZ 0.03345 -0.03090 0.00017 0.00598 -0.05208 124 4XY 0.00563 0.00678 0.01411 -0.00532 0.00737 125 4XZ -0.01529 -0.01215 0.00570 -0.01334 -0.00510 126 4YZ 0.02782 -0.02516 -0.00529 0.00044 0.03180 127 12 H 1S 0.18215 -0.15572 0.02703 0.00711 -0.00921 128 2S -0.02797 -0.02863 0.77106 0.16288 -0.01310 129 13 H 1S 0.04562 -0.05715 0.06635 -0.00281 0.09780 130 2S -0.04571 0.06430 -0.30578 -0.00116 0.01865 131 14 H 1S 0.00000 0.00000 0.02225 0.01680 0.00000 132 2S 0.00000 0.00000 0.16677 -0.00503 0.00000 133 15 H 1S -0.04562 0.05715 0.06635 -0.00281 -0.09780 134 2S 0.04571 -0.06430 -0.30578 -0.00116 -0.01865 135 16 H 1S -0.18215 0.15572 0.02703 0.00711 0.00921 136 2S 0.02797 0.02863 0.77106 0.16288 0.01310 137 17 C 1S -0.01248 0.02348 -0.03089 -0.00873 0.04056 138 2S 0.09531 -0.01552 -0.07452 -0.04359 -0.16781 139 2PX 0.24196 0.35895 -0.11036 -0.09793 0.00229 140 2PY -0.04525 -0.04183 -0.53459 0.01255 0.40911 141 2PZ 0.17041 -0.36348 -0.17275 0.03448 0.33259 142 3S -0.20917 -0.28728 0.59178 0.05626 0.46650 143 3PX -0.46320 -0.93869 0.24032 0.08368 0.14542 144 3PY 0.13953 0.11139 1.34537 -0.00757 -1.52607 145 3PZ -0.44636 0.92233 0.19084 -0.13320 -0.53308 146 4XX -0.02025 0.00591 -0.00713 -0.01146 -0.02216 147 4YY 0.02776 0.00615 0.01172 -0.01754 -0.02962 148 4ZZ -0.01207 0.00868 -0.03535 0.00990 0.07554 149 4XY -0.01040 -0.05333 0.00352 -0.02300 0.02570 150 4XZ -0.00859 -0.04567 -0.00878 -0.03993 0.03624 151 4YZ 0.04283 -0.02140 -0.04632 0.01605 0.02269 152 18 H 1S -0.04606 0.34104 -0.26133 0.13344 0.17657 153 2S -0.00131 0.55428 0.12685 -0.26387 -0.60931 154 19 H 1S -0.11356 -0.04305 -0.22671 -0.14334 0.28730 155 2S -0.14060 -0.08541 0.22387 0.11798 -0.39469 156 20 H 1S 0.06266 0.05730 -0.14200 -0.08669 0.18838 157 2S -0.12662 0.07855 -0.92384 0.04642 0.86094 76 77 78 79 80 V V V V V Eigenvalues -- 0.82246 0.84029 0.84732 0.85074 0.85892 1 1 C 1S -0.01013 -0.00965 0.02934 -0.00007 -0.02071 2 2S 0.13569 -0.12378 0.04365 0.10469 -0.11419 3 2PX 0.15439 0.35613 0.22490 0.13553 -0.05506 4 2PY 0.22388 0.08359 -0.08888 -0.06844 0.16208 5 2PZ -0.12211 -0.03180 0.05682 0.08575 -0.11213 6 3S -0.69142 0.41893 -0.01135 -0.25329 0.24780 7 3PX -0.42687 -0.89556 -0.44540 -0.22895 0.07783 8 3PY -0.56630 -0.05831 0.01209 0.06294 -0.13156 9 3PZ 0.69876 0.04361 -0.42538 -0.10500 0.31603 10 4XX 0.04967 0.03238 0.00597 0.00432 0.01364 11 4YY -0.05520 -0.04117 0.04675 0.01573 -0.05274 12 4ZZ 0.00047 -0.01233 -0.01036 -0.00917 -0.00184 13 4XY 0.01576 -0.00813 0.00976 0.01922 -0.01316 14 4XZ -0.00320 -0.06235 -0.05582 -0.04724 0.02891 15 4YZ -0.03111 0.01019 0.02149 -0.01191 0.00203 16 2 H 1S 0.03589 -0.24472 -0.13057 -0.17672 0.06622 17 2S -0.18252 0.49062 0.62268 0.36014 -0.34947 18 3 H 1S -0.23032 -0.24741 0.33290 0.11644 -0.31095 19 2S 0.71449 0.18784 -0.21540 -0.09002 0.28033 20 4 H 1S 0.12402 0.28279 0.28644 0.11520 -0.09216 21 2S -0.51847 -0.92416 -0.34073 -0.19579 -0.04908 22 5 N 1S 0.01157 0.00642 0.00044 0.00000 -0.00411 23 2S -0.01269 -0.08474 0.16617 0.00000 -0.20496 24 2PX -0.06615 -0.55711 -0.25700 0.00000 0.04391 25 2PY -0.53673 -0.09167 0.30544 0.00000 -0.13104 26 2PZ 0.00000 0.00000 0.00000 -0.03036 0.00000 27 3S -1.79839 0.50819 -0.44318 0.00000 0.66542 28 3PX 0.26057 1.02805 0.46594 0.00000 -0.07675 29 3PY 2.51093 -0.08372 -0.74899 0.00000 0.10717 30 3PZ 0.00000 0.00000 0.00000 0.14634 0.00000 31 4XX 0.04713 -0.03409 0.00205 0.00000 -0.01622 32 4YY -0.07581 0.00466 0.02888 0.00000 -0.03058 33 4ZZ -0.02469 -0.00601 0.05002 0.00000 -0.05572 34 4XY -0.00325 0.02660 0.02478 0.00000 -0.01368 35 4XZ 0.00000 0.00000 0.00000 0.02642 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00972 0.00000 37 6 C 1S 0.02613 0.00498 -0.01077 0.00000 -0.00170 38 2S -0.16878 -0.09413 0.26795 0.00000 -0.16994 39 2PX 0.07948 0.18824 0.00460 0.00000 0.03009 40 2PY -0.33402 0.02343 0.02634 0.00000 -0.06652 41 2PZ 0.00000 0.00000 0.00000 -0.06343 0.00000 42 3S 0.75715 0.81022 -1.98665 0.00000 0.02224 43 3PX 0.00929 -0.55089 0.02070 0.00000 -0.11859 44 3PY 4.22182 -1.16688 0.54344 0.00000 -0.48140 45 3PZ 0.00000 0.00000 0.00000 0.04391 0.00000 46 4XX -0.00984 -0.01084 0.02234 0.00000 -0.00224 47 4YY 0.07178 0.04322 -0.06417 0.00000 0.02915 48 4ZZ -0.01594 -0.01722 0.02351 0.00000 -0.03760 49 4XY 0.00229 -0.00369 -0.01110 0.00000 0.00334 50 4XZ 0.00000 0.00000 0.00000 0.00755 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.05103 0.00000 52 7 C 1S -0.00917 0.00456 -0.00214 0.02488 0.01809 53 2S 0.14001 -0.08687 0.05687 -0.07269 -0.16635 54 2PX -0.04909 0.12409 0.13755 -0.05873 -0.05835 55 2PY 0.42350 -0.19553 0.10695 -0.23712 -0.19364 56 2PZ -0.30640 0.15959 -0.20500 0.40008 0.17297 57 3S 1.85922 -1.07095 1.24873 -0.57019 0.34800 58 3PX 0.09644 -0.06869 -0.27332 0.13058 0.15081 59 3PY -2.36446 1.07756 -0.73245 1.14573 0.56969 60 3PZ 1.94902 -1.06232 1.26767 -1.59500 -0.27097 61 4XX 0.00194 0.00772 -0.01337 -0.01905 -0.03268 62 4YY 0.04438 -0.03811 0.03983 -0.04989 0.00406 63 4ZZ 0.01982 -0.01181 0.01970 0.03479 0.01387 64 4XY -0.00109 0.01250 0.01413 -0.00429 -0.00305 65 4XZ 0.00024 -0.01737 -0.00681 -0.00183 -0.00177 66 4YZ 0.00641 -0.00028 -0.00971 -0.00499 -0.05943 67 8 C 1S -0.00276 -0.00699 0.01127 -0.03067 0.00262 68 2S 0.16869 -0.01626 -0.07183 0.07729 0.03979 69 2PX 0.05401 -0.12367 -0.08483 0.00113 0.03823 70 2PY 0.15145 -0.15229 0.17503 -0.25868 0.07313 71 2PZ 0.09614 -0.18791 0.38222 -0.48985 0.22715 72 3S -2.34175 1.36750 -1.59742 0.71740 -0.77232 73 3PX -0.21181 0.28452 0.19580 0.01287 -0.11946 74 3PY -1.34057 0.97017 -1.04503 1.11185 -0.13192 75 3PZ -0.84409 1.08368 -2.10018 1.85104 -1.40004 76 4XX 0.02095 -0.00353 0.00475 0.02798 0.00930 77 4YY -0.05857 0.02936 -0.02236 0.05325 0.03359 78 4ZZ 0.01635 0.00221 -0.04092 -0.04806 -0.06932 79 4XY -0.00303 -0.00271 -0.00631 0.00306 0.00408 80 4XZ -0.00035 -0.02061 -0.00914 -0.00216 0.00292 81 4YZ -0.00765 -0.02222 0.03274 -0.03541 0.01539 82 9 C 1S 0.01161 0.00097 -0.01159 0.00000 -0.03692 83 2S 0.03487 0.06079 -0.09798 0.00000 0.19838 84 2PX -0.04168 0.03446 0.01864 0.00000 -0.05740 85 2PY -0.06373 0.19624 -0.49314 0.00000 -0.76651 86 2PZ 0.00000 0.00000 0.00000 0.00832 0.00000 87 3S 0.68622 -0.99154 2.05561 0.00000 1.12260 88 3PX 0.17474 -0.20169 -0.05837 0.00000 0.22077 89 3PY 0.94237 -1.34162 2.70227 0.00000 2.95035 90 3PZ 0.00000 0.00000 0.00000 0.25620 0.00000 91 4XX -0.02570 0.01333 -0.01131 0.00000 0.03842 92 4YY 0.07191 -0.04217 0.02086 0.00000 -0.08314 93 4ZZ -0.00923 0.00458 0.03520 0.00000 0.10636 94 4XY 0.00394 -0.01837 -0.00601 0.00000 -0.00543 95 4XZ 0.00000 0.00000 0.00000 0.00555 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.06763 0.00000 97 10 C 1S -0.00276 -0.00699 0.01127 0.03067 0.00262 98 2S 0.16869 -0.01626 -0.07183 -0.07729 0.03979 99 2PX 0.05401 -0.12367 -0.08483 -0.00113 0.03823 100 2PY 0.15145 -0.15229 0.17503 0.25868 0.07313 101 2PZ -0.09614 0.18791 -0.38222 -0.48985 -0.22715 102 3S -2.34175 1.36750 -1.59742 -0.71740 -0.77232 103 3PX -0.21181 0.28452 0.19580 -0.01287 -0.11946 104 3PY -1.34057 0.97017 -1.04503 -1.11185 -0.13192 105 3PZ 0.84409 -1.08368 2.10018 1.85104 1.40004 106 4XX 0.02095 -0.00353 0.00475 -0.02798 0.00930 107 4YY -0.05857 0.02936 -0.02236 -0.05325 0.03359 108 4ZZ 0.01635 0.00221 -0.04092 0.04806 -0.06932 109 4XY -0.00303 -0.00271 -0.00631 -0.00306 0.00408 110 4XZ 0.00035 0.02061 0.00914 -0.00216 -0.00292 111 4YZ 0.00765 0.02222 -0.03274 -0.03541 -0.01539 112 11 C 1S -0.00917 0.00456 -0.00214 -0.02488 0.01809 113 2S 0.14001 -0.08687 0.05687 0.07269 -0.16635 114 2PX -0.04909 0.12409 0.13755 0.05873 -0.05835 115 2PY 0.42350 -0.19553 0.10695 0.23712 -0.19364 116 2PZ 0.30640 -0.15959 0.20500 0.40008 -0.17297 117 3S 1.85922 -1.07095 1.24873 0.57019 0.34800 118 3PX 0.09644 -0.06869 -0.27332 -0.13058 0.15081 119 3PY -2.36446 1.07756 -0.73245 -1.14573 0.56969 120 3PZ -1.94902 1.06232 -1.26767 -1.59500 0.27097 121 4XX 0.00194 0.00772 -0.01337 0.01905 -0.03268 122 4YY 0.04438 -0.03811 0.03983 0.04989 0.00406 123 4ZZ 0.01982 -0.01181 0.01970 -0.03479 0.01387 124 4XY -0.00109 0.01250 0.01413 0.00429 -0.00305 125 4XZ -0.00024 0.01737 0.00681 -0.00183 0.00177 126 4YZ -0.00641 0.00028 0.00971 -0.00499 0.05943 127 12 H 1S -0.06276 0.03190 -0.00870 -0.25505 0.20750 128 2S 1.36996 -0.74994 0.57516 1.27401 -0.66775 129 13 H 1S 0.03601 -0.12259 0.14669 0.34810 0.03498 130 2S -0.44196 0.71516 -1.19951 -1.51951 -0.58179 131 14 H 1S 0.15891 -0.02632 -0.12767 0.00000 -0.47984 132 2S 0.15574 -0.50285 1.30018 0.00000 2.11825 133 15 H 1S 0.03601 -0.12259 0.14669 -0.34810 0.03498 134 2S -0.44196 0.71516 -1.19951 1.51951 -0.58179 135 16 H 1S -0.06276 0.03190 -0.00870 0.25505 0.20750 136 2S 1.36996 -0.74994 0.57516 -1.27401 -0.66775 137 17 C 1S -0.01013 -0.00965 0.02934 0.00007 -0.02071 138 2S 0.13569 -0.12378 0.04365 -0.10469 -0.11419 139 2PX 0.15439 0.35613 0.22490 -0.13553 -0.05506 140 2PY 0.22388 0.08359 -0.08888 0.06844 0.16208 141 2PZ 0.12211 0.03180 -0.05682 0.08575 0.11213 142 3S -0.69142 0.41893 -0.01135 0.25329 0.24780 143 3PX -0.42687 -0.89556 -0.44540 0.22895 0.07783 144 3PY -0.56630 -0.05831 0.01209 -0.06294 -0.13156 145 3PZ -0.69876 -0.04361 0.42538 -0.10500 -0.31603 146 4XX 0.04967 0.03238 0.00597 -0.00432 0.01364 147 4YY -0.05520 -0.04117 0.04675 -0.01573 -0.05274 148 4ZZ 0.00047 -0.01233 -0.01036 0.00917 -0.00184 149 4XY 0.01576 -0.00813 0.00976 -0.01922 -0.01316 150 4XZ 0.00320 0.06235 0.05582 -0.04724 -0.02891 151 4YZ 0.03111 -0.01019 -0.02149 -0.01191 -0.00203 152 18 H 1S 0.03589 -0.24472 -0.13057 0.17672 0.06622 153 2S -0.18252 0.49062 0.62268 -0.36014 -0.34947 154 19 H 1S 0.12402 0.28279 0.28644 -0.11520 -0.09216 155 2S -0.51847 -0.92416 -0.34073 0.19579 -0.04908 156 20 H 1S -0.23032 -0.24741 0.33290 -0.11644 -0.31095 157 2S 0.71449 0.18784 -0.21540 0.09002 0.28033 81 82 83 84 85 V V V V V Eigenvalues -- 0.86225 0.87815 0.91280 0.92585 0.94542 1 1 C 1S -0.00207 0.00489 0.01124 -0.01096 0.00861 2 2S -0.02525 0.19829 -0.15034 0.10421 -1.04296 3 2PX -0.45649 -0.36934 -0.05428 -0.04285 -0.06612 4 2PY 0.10082 -0.13210 -0.30647 0.16111 -0.20393 5 2PZ -0.12063 0.08854 0.01921 -0.04537 -0.23668 6 3S 0.13063 -0.21804 0.24369 -0.03853 2.24214 7 3PX 0.86582 0.77444 0.09849 0.05687 -0.04193 8 3PY -0.20360 0.08998 0.48265 -0.09360 0.26707 9 3PZ 0.20757 -0.13750 0.09267 -0.06741 0.55262 10 4XX -0.02221 -0.05950 -0.10250 0.02090 -0.05898 11 4YY -0.01853 0.05885 0.13124 -0.02017 -0.04144 12 4ZZ 0.04106 0.04651 -0.04173 0.01116 -0.04412 13 4XY -0.02658 0.00332 0.03551 -0.02798 -0.00516 14 4XZ 0.10824 0.04892 -0.02365 0.01826 0.03117 15 4YZ 0.00238 -0.00367 -0.03514 0.02704 -0.07545 16 2 H 1S 0.37105 0.07656 -0.18243 0.02605 0.35855 17 2S -0.96201 -0.37866 0.31166 -0.07660 -1.02534 18 3 H 1S -0.12490 0.21736 0.65105 -0.25234 0.27430 19 2S 0.19309 -0.33665 -1.22467 0.26702 -0.73138 20 4 H 1S -0.34504 -0.34708 -0.11486 -0.07779 0.11481 21 2S 0.79987 0.92613 0.27717 0.11015 -0.64060 22 5 N 1S 0.00000 0.00000 0.00000 -0.00982 0.00059 23 2S 0.00000 0.00000 0.00000 -0.09545 -0.08847 24 2PX 0.00000 0.00000 0.00000 -0.07684 -0.16181 25 2PY 0.00000 0.00000 0.00000 0.05418 -0.14843 26 2PZ 0.01903 0.12659 -0.03592 0.00000 0.00000 27 3S 0.00000 0.00000 0.00000 0.94301 -0.54420 28 3PX 0.00000 0.00000 0.00000 0.10895 0.36795 29 3PY 0.00000 0.00000 0.00000 -0.81866 0.66519 30 3PZ -0.18256 -0.40125 0.26210 0.00000 0.00000 31 4XX 0.00000 0.00000 0.00000 -0.02827 0.02903 32 4YY 0.00000 0.00000 0.00000 0.00626 -0.02209 33 4ZZ 0.00000 0.00000 0.00000 -0.01407 -0.07846 34 4XY 0.00000 0.00000 0.00000 -0.01436 -0.00543 35 4XZ -0.07562 -0.05806 -0.02026 0.00000 0.00000 36 4YZ -0.01766 0.01262 -0.03736 0.00000 0.00000 37 6 C 1S 0.00000 0.00000 0.00000 -0.00774 0.00919 38 2S 0.00000 0.00000 0.00000 0.13346 0.04960 39 2PX 0.00000 0.00000 0.00000 0.03339 0.08774 40 2PY 0.00000 0.00000 0.00000 -0.08750 -0.07473 41 2PZ 0.00444 -0.11361 0.12885 0.00000 0.00000 42 3S 0.00000 0.00000 0.00000 -1.28749 -0.27716 43 3PX 0.00000 0.00000 0.00000 -0.21363 -0.26231 44 3PY 0.00000 0.00000 0.00000 -1.11240 1.08215 45 3PZ -0.00763 1.14751 -0.53844 0.00000 0.00000 46 4XX 0.00000 0.00000 0.00000 0.01734 -0.00879 47 4YY 0.00000 0.00000 0.00000 -0.04010 0.06376 48 4ZZ 0.00000 0.00000 0.00000 -0.00043 -0.01202 49 4XY 0.00000 0.00000 0.00000 0.00709 0.00647 50 4XZ -0.00550 -0.00045 0.00172 0.00000 0.00000 51 4YZ 0.01237 -0.00554 -0.05493 0.00000 0.00000 52 7 C 1S -0.00587 0.01136 -0.01954 -0.00562 0.00018 53 2S 0.19250 -0.36937 -0.20516 -0.19029 0.12646 54 2PX 0.14479 0.08288 -0.00245 -0.01754 -0.05152 55 2PY 0.07247 -0.29764 0.08118 -0.18967 -0.06660 56 2PZ -0.10811 0.29527 -0.18574 0.08861 -0.03684 57 3S -0.48526 0.90171 0.75195 0.16807 -0.23844 58 3PX -0.24690 -0.09764 -0.02385 0.10023 0.20310 59 3PY -0.05179 1.26282 -0.94933 0.70708 0.13528 60 3PZ 0.01428 -0.40507 0.41752 -0.07841 0.64881 61 4XX 0.02304 -0.03126 0.03452 -0.01143 -0.00283 62 4YY 0.00938 -0.04896 0.02813 -0.01543 -0.00818 63 4ZZ -0.01476 0.03301 -0.09846 -0.00846 0.03191 64 4XY 0.00265 -0.00310 -0.00517 0.00015 -0.00473 65 4XZ 0.00578 0.00077 0.00032 -0.00900 -0.00964 66 4YZ 0.04440 -0.04780 0.03990 -0.01010 -0.00902 67 8 C 1S -0.01983 0.01064 0.00289 0.00467 -0.00117 68 2S 0.16608 -0.33106 0.03492 -0.48697 -0.14070 69 2PX -0.05414 -0.02585 0.00479 0.01055 0.01589 70 2PY -0.14180 -0.02118 0.11913 0.19705 -0.07191 71 2PZ -0.33492 0.25905 -0.15118 0.46835 0.08567 72 3S -0.01840 0.77283 -0.05175 1.44477 0.23062 73 3PX 0.14516 0.09642 -0.06086 -0.03759 -0.09105 74 3PY 0.23987 0.57178 -1.25638 -0.12769 0.37105 75 3PZ 1.06554 -0.81322 0.60923 -0.98034 -0.44658 76 4XX 0.03129 -0.02631 0.01031 -0.04368 -0.00381 77 4YY 0.02391 -0.01083 -0.01133 -0.03760 -0.00005 78 4ZZ -0.03235 -0.00342 0.00234 0.01077 -0.02097 79 4XY -0.00463 0.00020 0.00140 0.00174 0.00463 80 4XZ -0.00317 0.00269 -0.00252 -0.00068 -0.00308 81 4YZ -0.06270 0.05911 -0.05011 0.05560 0.00705 82 9 C 1S 0.00000 0.00000 0.00000 0.00835 -0.00376 83 2S 0.00000 0.00000 0.00000 -0.54425 -0.28349 84 2PX 0.00000 0.00000 0.00000 0.01507 -0.01659 85 2PY 0.00000 0.00000 0.00000 0.48242 0.08895 86 2PZ -0.05388 0.09220 -0.26276 0.00000 0.00000 87 3S 0.00000 0.00000 0.00000 1.55051 1.15654 88 3PX 0.00000 0.00000 0.00000 -0.00610 0.08840 89 3PY 0.00000 0.00000 0.00000 -0.75760 -0.07938 90 3PZ 0.53606 -0.81391 1.57132 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 -0.05037 -0.00576 92 4YY 0.00000 0.00000 0.00000 0.06206 -0.02401 93 4ZZ 0.00000 0.00000 0.00000 -0.08403 -0.01116 94 4XY 0.00000 0.00000 0.00000 0.00256 -0.00590 95 4XZ -0.00395 -0.00380 0.00337 0.00000 0.00000 96 4YZ 0.03500 -0.01883 0.03187 0.00000 0.00000 97 10 C 1S 0.01983 -0.01064 -0.00289 0.00467 -0.00117 98 2S -0.16608 0.33106 -0.03492 -0.48697 -0.14070 99 2PX 0.05414 0.02585 -0.00479 0.01055 0.01589 100 2PY 0.14180 0.02118 -0.11913 0.19705 -0.07191 101 2PZ -0.33492 0.25905 -0.15118 -0.46835 -0.08567 102 3S 0.01840 -0.77283 0.05175 1.44477 0.23062 103 3PX -0.14516 -0.09642 0.06086 -0.03759 -0.09105 104 3PY -0.23987 -0.57178 1.25638 -0.12769 0.37105 105 3PZ 1.06554 -0.81322 0.60923 0.98034 0.44658 106 4XX -0.03129 0.02631 -0.01031 -0.04368 -0.00381 107 4YY -0.02391 0.01083 0.01133 -0.03760 -0.00005 108 4ZZ 0.03235 0.00342 -0.00234 0.01077 -0.02097 109 4XY 0.00463 -0.00020 -0.00140 0.00174 0.00463 110 4XZ -0.00317 0.00269 -0.00252 0.00068 0.00308 111 4YZ -0.06270 0.05911 -0.05011 -0.05560 -0.00705 112 11 C 1S 0.00587 -0.01136 0.01954 -0.00562 0.00018 113 2S -0.19250 0.36937 0.20516 -0.19029 0.12646 114 2PX -0.14479 -0.08288 0.00245 -0.01754 -0.05152 115 2PY -0.07247 0.29764 -0.08118 -0.18967 -0.06660 116 2PZ -0.10811 0.29527 -0.18574 -0.08861 0.03684 117 3S 0.48526 -0.90171 -0.75195 0.16807 -0.23844 118 3PX 0.24690 0.09764 0.02385 0.10023 0.20310 119 3PY 0.05179 -1.26282 0.94933 0.70708 0.13528 120 3PZ 0.01428 -0.40507 0.41752 0.07841 -0.64881 121 4XX -0.02304 0.03126 -0.03452 -0.01143 -0.00283 122 4YY -0.00938 0.04896 -0.02813 -0.01543 -0.00818 123 4ZZ 0.01476 -0.03301 0.09846 -0.00846 0.03191 124 4XY -0.00265 0.00310 0.00517 0.00015 -0.00473 125 4XZ 0.00578 0.00077 0.00032 0.00900 0.00964 126 4YZ 0.04440 -0.04780 0.03990 0.01010 0.00902 127 12 H 1S 0.11014 -0.24843 0.25450 0.02951 0.04625 128 2S -0.25535 1.10043 -0.76805 -0.35959 0.36507 129 13 H 1S 0.27110 -0.15968 0.03615 0.29405 0.02785 130 2S -0.97637 0.62593 -0.09410 -1.16903 -0.18147 131 14 H 1S 0.00000 0.00000 0.00000 0.31312 0.03552 132 2S 0.00000 0.00000 0.00000 -1.13350 -0.25466 133 15 H 1S -0.27110 0.15968 -0.03615 0.29405 0.02785 134 2S 0.97637 -0.62593 0.09410 -1.16903 -0.18147 135 16 H 1S -0.11014 0.24843 -0.25450 0.02951 0.04625 136 2S 0.25535 -1.10043 0.76805 -0.35959 0.36507 137 17 C 1S 0.00207 -0.00489 -0.01124 -0.01096 0.00861 138 2S 0.02525 -0.19829 0.15034 0.10421 -1.04296 139 2PX 0.45649 0.36934 0.05428 -0.04285 -0.06612 140 2PY -0.10082 0.13210 0.30647 0.16111 -0.20393 141 2PZ -0.12063 0.08854 0.01921 0.04537 0.23668 142 3S -0.13063 0.21804 -0.24369 -0.03853 2.24214 143 3PX -0.86582 -0.77444 -0.09849 0.05687 -0.04193 144 3PY 0.20360 -0.08998 -0.48265 -0.09360 0.26707 145 3PZ 0.20757 -0.13750 0.09267 0.06741 -0.55262 146 4XX 0.02221 0.05950 0.10250 0.02090 -0.05898 147 4YY 0.01853 -0.05885 -0.13124 -0.02017 -0.04144 148 4ZZ -0.04106 -0.04651 0.04173 0.01116 -0.04412 149 4XY 0.02658 -0.00332 -0.03551 -0.02798 -0.00516 150 4XZ 0.10824 0.04892 -0.02365 -0.01826 -0.03117 151 4YZ 0.00238 -0.00367 -0.03514 -0.02704 0.07545 152 18 H 1S -0.37105 -0.07656 0.18243 0.02605 0.35855 153 2S 0.96201 0.37866 -0.31166 -0.07660 -1.02534 154 19 H 1S 0.34504 0.34708 0.11486 -0.07779 0.11481 155 2S -0.79987 -0.92613 -0.27717 0.11015 -0.64060 156 20 H 1S 0.12490 -0.21736 -0.65105 -0.25234 0.27430 157 2S -0.19309 0.33665 1.22467 0.26702 -0.73138 86 87 88 89 90 V V V V V Eigenvalues -- 0.95066 0.96485 0.97661 0.97906 1.02962 1 1 C 1S 0.02316 -0.00639 -0.01848 0.01590 0.00224 2 2S -0.13008 -0.04313 -0.36084 -0.78589 0.18504 3 2PX 0.11506 0.01841 0.22759 0.00663 0.04293 4 2PY -0.03789 0.08823 -0.05666 -0.23164 0.14857 5 2PZ -0.16970 -0.00482 0.16350 -0.29899 -0.04222 6 3S 0.31202 0.06526 0.51384 2.12705 -0.82449 7 3PX 0.04909 -0.04791 0.07381 0.07990 -0.26054 8 3PY 0.12248 0.03383 0.17564 0.63906 -0.48320 9 3PZ 0.05108 -0.01367 0.12732 0.38414 0.29602 10 4XX 0.08543 0.03293 0.00848 0.01475 0.01345 11 4YY -0.03410 -0.03136 -0.03444 -0.03101 0.02635 12 4ZZ -0.04037 -0.01558 -0.04727 -0.07768 -0.02462 13 4XY 0.02294 -0.01885 0.09713 -0.00174 0.02213 14 4XZ 0.00168 0.01283 -0.07206 0.02479 0.01519 15 4YZ 0.05242 0.00779 -0.02216 -0.00959 0.02226 16 2 H 1S 0.16625 0.04534 -0.42678 0.32963 -0.05471 17 2S -0.07308 -0.11944 0.26611 -0.78685 0.24383 18 3 H 1S 0.05049 -0.21652 -0.06120 0.20435 0.11156 19 2S -0.05705 0.21324 -0.23554 -1.03834 0.41279 20 4 H 1S 0.41255 0.01356 0.21313 0.29948 -0.07403 21 2S -0.38740 -0.10804 -0.45782 -0.65094 -0.00380 22 5 N 1S -0.00863 0.00000 -0.00588 0.00000 -0.00239 23 2S 0.08745 0.00000 -0.10720 0.00000 -0.52047 24 2PX 0.24640 0.00000 0.59566 0.00000 -0.04085 25 2PY 0.13344 0.00000 -0.18435 0.00000 0.21270 26 2PZ 0.00000 -0.08302 0.00000 -0.06172 0.00000 27 3S -0.45181 0.00000 -0.07065 0.00000 0.11622 28 3PX -0.46674 0.00000 -1.21006 0.00000 0.17495 29 3PY -0.26487 0.00000 0.65373 0.00000 0.65629 30 3PZ 0.00000 0.06967 0.00000 -0.50863 0.00000 31 4XX 0.05179 0.00000 0.00059 0.00000 0.03016 32 4YY -0.05911 0.00000 -0.01813 0.00000 -0.20288 33 4ZZ 0.03035 0.00000 -0.04107 0.00000 -0.10653 34 4XY -0.00183 0.00000 0.07976 0.00000 -0.00670 35 4XZ 0.00000 0.01382 0.00000 0.00132 0.00000 36 4YZ 0.00000 0.00212 0.00000 -0.01011 0.00000 37 6 C 1S -0.02353 0.00000 0.00901 0.00000 -0.01611 38 2S -0.81839 0.00000 0.12509 0.00000 -0.43123 39 2PX -0.06223 0.00000 -0.19981 0.00000 -0.00099 40 2PY -0.04743 0.00000 -0.07353 0.00000 0.01029 41 2PZ 0.00000 -0.19209 0.00000 -0.50095 0.00000 42 3S 2.91442 0.00000 -0.59748 0.00000 3.67600 43 3PX 0.28861 0.00000 0.93658 0.00000 0.02038 44 3PY -0.14657 0.00000 0.58984 0.00000 0.76879 45 3PZ 0.00000 0.36687 0.00000 3.73061 0.00000 46 4XX 0.01921 0.00000 -0.01906 0.00000 -0.04611 47 4YY -0.10790 0.00000 0.07329 0.00000 -0.02791 48 4ZZ -0.01412 0.00000 -0.01419 0.00000 0.07010 49 4XY -0.01755 0.00000 -0.07092 0.00000 -0.01228 50 4XZ 0.00000 0.00025 0.00000 0.00610 0.00000 51 4YZ 0.00000 0.00544 0.00000 -0.00658 0.00000 52 7 C 1S -0.00306 -0.00296 0.00151 -0.00030 0.01301 53 2S -0.42256 -0.45026 0.12227 0.01455 0.58022 54 2PX 0.04769 -0.00274 0.03694 -0.01864 0.00436 55 2PY 0.12987 0.05898 -0.13026 -0.11308 0.09428 56 2PZ 0.33493 0.09964 -0.03983 -0.08267 0.32808 57 3S 1.28921 2.14573 -0.43999 0.94129 -1.08776 58 3PX -0.23508 -0.01996 -0.35179 0.13947 -0.06334 59 3PY -1.25777 -0.60449 0.58881 2.09410 -1.31487 60 3PZ -1.23766 -0.58192 0.49895 1.19917 -1.03765 61 4XX -0.00298 -0.00149 -0.00224 -0.01425 -0.03579 62 4YY 0.01306 -0.02272 -0.01272 -0.03693 0.03520 63 4ZZ -0.07488 -0.03350 0.03245 0.06930 0.08597 64 4XY 0.00056 -0.00017 -0.00296 -0.00366 0.00185 65 4XZ 0.01438 0.00108 0.06314 -0.00220 0.00370 66 4YZ -0.01880 0.03344 -0.01391 0.03784 -0.05607 67 8 C 1S 0.00657 -0.01774 -0.00288 -0.00984 0.00805 68 2S 0.21087 -0.79263 -0.17102 -0.27665 0.05501 69 2PX 0.00062 0.02144 0.00082 -0.00208 -0.00891 70 2PY 0.26942 0.42123 -0.10989 -0.16021 -0.21812 71 2PZ -0.08880 -0.15786 0.10842 0.10230 -0.08424 72 3S -0.88795 3.07510 0.51629 1.00129 -1.35914 73 3PX 0.02368 -0.12317 0.16677 0.04574 0.00907 74 3PY -1.40596 -2.71600 0.66512 1.52158 0.16372 75 3PZ 0.88647 1.45345 -0.52340 -0.90637 0.35266 76 4XX -0.01614 0.00647 0.00058 0.01146 0.00577 77 4YY -0.02659 -0.07960 0.00678 -0.01194 0.00293 78 4ZZ 0.07483 -0.03794 -0.03473 -0.04495 -0.00929 79 4XY -0.00342 -0.00459 -0.00818 0.00179 0.00077 80 4XZ 0.00643 -0.00428 0.02325 -0.00211 0.00451 81 4YZ 0.02322 -0.08471 -0.00014 -0.01124 0.06976 82 9 C 1S 0.00663 0.00000 -0.00654 0.00000 -0.02067 83 2S 0.46619 0.00000 -0.32676 0.00000 -0.72867 84 2PX 0.02288 0.00000 0.04265 0.00000 -0.00157 85 2PY 0.10977 0.00000 0.05808 0.00000 -0.05293 86 2PZ 0.00000 -0.64689 0.00000 0.09920 0.00000 87 3S -2.23348 0.00000 1.40875 0.00000 1.58976 88 3PX -0.08888 0.00000 -0.15912 0.00000 0.01080 89 3PY -0.30569 0.00000 -0.01769 0.00000 0.31796 90 3PZ 0.00000 4.38535 0.00000 -1.26280 0.00000 91 4XX -0.01124 0.00000 0.00250 0.00000 0.00745 92 4YY 0.09271 0.00000 -0.04725 0.00000 -0.06041 93 4ZZ -0.02156 0.00000 -0.00144 0.00000 -0.04668 94 4XY 0.01070 0.00000 0.01906 0.00000 -0.00244 95 4XZ 0.00000 0.00497 0.00000 0.00244 0.00000 96 4YZ 0.00000 0.10834 0.00000 -0.01693 0.00000 97 10 C 1S 0.00657 0.01774 -0.00288 0.00984 0.00805 98 2S 0.21087 0.79263 -0.17102 0.27665 0.05501 99 2PX 0.00062 -0.02144 0.00082 0.00208 -0.00891 100 2PY 0.26942 -0.42123 -0.10989 0.16021 -0.21812 101 2PZ 0.08880 -0.15786 -0.10842 0.10230 0.08424 102 3S -0.88795 -3.07510 0.51629 -1.00129 -1.35914 103 3PX 0.02368 0.12317 0.16677 -0.04574 0.00907 104 3PY -1.40596 2.71600 0.66512 -1.52158 0.16372 105 3PZ -0.88647 1.45345 0.52340 -0.90637 -0.35266 106 4XX -0.01614 -0.00647 0.00058 -0.01146 0.00577 107 4YY -0.02659 0.07960 0.00678 0.01194 0.00293 108 4ZZ 0.07483 0.03794 -0.03473 0.04495 -0.00929 109 4XY -0.00342 0.00459 -0.00818 -0.00179 0.00077 110 4XZ -0.00643 -0.00428 -0.02325 -0.00211 -0.00451 111 4YZ -0.02322 -0.08471 0.00014 -0.01124 -0.06976 112 11 C 1S -0.00306 0.00296 0.00151 0.00030 0.01301 113 2S -0.42256 0.45026 0.12227 -0.01455 0.58022 114 2PX 0.04769 0.00274 0.03694 0.01864 0.00436 115 2PY 0.12987 -0.05898 -0.13026 0.11308 0.09428 116 2PZ -0.33493 0.09964 0.03983 -0.08267 -0.32808 117 3S 1.28921 -2.14573 -0.43999 -0.94129 -1.08776 118 3PX -0.23508 0.01996 -0.35179 -0.13947 -0.06334 119 3PY -1.25777 0.60449 0.58881 -2.09410 -1.31487 120 3PZ 1.23766 -0.58192 -0.49895 1.19917 1.03765 121 4XX -0.00298 0.00149 -0.00224 0.01425 -0.03579 122 4YY 0.01306 0.02272 -0.01272 0.03693 0.03520 123 4ZZ -0.07488 0.03350 0.03245 -0.06930 0.08597 124 4XY 0.00056 0.00017 -0.00296 0.00366 0.00185 125 4XZ -0.01438 0.00108 -0.06314 -0.00220 -0.00370 126 4YZ 0.01880 0.03344 0.01391 0.03784 0.05607 127 12 H 1S 0.10896 -0.05499 0.05323 -0.09241 0.36425 128 2S -0.48710 0.44027 0.04489 0.31975 -0.41967 129 13 H 1S 0.10287 0.07994 0.00846 0.07105 0.10309 130 2S -0.01795 0.36540 -0.13725 0.08219 0.29748 131 14 H 1S 0.10163 0.00000 0.00409 0.00000 0.09122 132 2S -0.06156 0.00000 -0.19745 0.00000 -0.20757 133 15 H 1S 0.10287 -0.07994 0.00846 -0.07105 0.10309 134 2S -0.01795 -0.36540 -0.13725 -0.08219 0.29748 135 16 H 1S 0.10896 0.05499 0.05323 0.09241 0.36425 136 2S -0.48710 -0.44027 0.04489 -0.31975 -0.41967 137 17 C 1S 0.02316 0.00639 -0.01848 -0.01590 0.00224 138 2S -0.13008 0.04313 -0.36084 0.78589 0.18504 139 2PX 0.11506 -0.01841 0.22759 -0.00663 0.04293 140 2PY -0.03789 -0.08823 -0.05666 0.23164 0.14857 141 2PZ 0.16970 -0.00482 -0.16350 -0.29899 0.04222 142 3S 0.31202 -0.06526 0.51384 -2.12705 -0.82449 143 3PX 0.04909 0.04791 0.07381 -0.07990 -0.26054 144 3PY 0.12248 -0.03383 0.17564 -0.63906 -0.48320 145 3PZ -0.05108 -0.01367 -0.12732 0.38414 -0.29602 146 4XX 0.08543 -0.03293 0.00848 -0.01475 0.01345 147 4YY -0.03410 0.03136 -0.03444 0.03101 0.02635 148 4ZZ -0.04037 0.01558 -0.04727 0.07768 -0.02462 149 4XY 0.02294 0.01885 0.09713 0.00174 0.02213 150 4XZ -0.00168 0.01283 0.07206 0.02479 -0.01519 151 4YZ -0.05242 0.00779 0.02216 -0.00959 -0.02226 152 18 H 1S 0.16625 -0.04534 -0.42678 -0.32963 -0.05471 153 2S -0.07308 0.11944 0.26611 0.78685 0.24383 154 19 H 1S 0.41255 -0.01356 0.21313 -0.29948 -0.07403 155 2S -0.38740 0.10804 -0.45782 0.65094 -0.00380 156 20 H 1S 0.05049 0.21652 -0.06120 -0.20435 0.11156 157 2S -0.05705 -0.21324 -0.23554 1.03834 0.41279 91 92 93 94 95 V V V V V Eigenvalues -- 1.05367 1.06198 1.10397 1.12453 1.20012 1 1 C 1S 0.00080 0.00567 0.02229 0.02050 0.00333 2 2S 0.31684 -0.07670 0.37624 0.39794 0.03734 3 2PX 0.10326 -0.03399 -0.01238 0.01986 0.01897 4 2PY 0.26125 0.05179 -0.14444 -0.06242 -0.02933 5 2PZ -0.03713 -0.15779 0.07948 -0.03544 0.02765 6 3S -0.63764 0.90903 -1.12498 -0.69868 -0.27071 7 3PX -0.18225 0.44966 -0.05884 0.04115 -0.13162 8 3PY -0.81685 0.53310 0.13487 -0.27965 -0.06866 9 3PZ 0.07182 -0.37677 -0.00482 -0.01630 0.11259 10 4XX -0.03690 0.11825 -0.01350 -0.03624 -0.03276 11 4YY 0.04172 -0.05498 0.02432 0.01412 0.00909 12 4ZZ 0.03456 -0.03486 0.04304 0.09296 0.02488 13 4XY 0.04322 -0.04372 0.00871 0.05602 0.00861 14 4XZ -0.01523 0.04164 -0.01521 -0.02902 -0.02053 15 4YZ 0.02246 0.11872 -0.04400 0.00078 -0.04209 16 2 H 1S -0.24590 0.21530 0.06805 -0.04608 -0.01522 17 2S 0.43182 -0.49389 0.27982 0.29501 0.13117 18 3 H 1S -0.06431 -0.35441 0.16025 0.16148 0.06186 19 2S 0.70466 -0.14318 -0.00286 0.20223 0.03175 20 4 H 1S -0.11970 0.23118 0.05044 0.06838 0.00361 21 2S 0.06340 -0.04407 0.21817 0.15993 -0.04898 22 5 N 1S 0.00000 -0.00688 0.00646 0.00000 -0.00123 23 2S 0.00000 0.04737 0.32049 0.00000 0.14173 24 2PX 0.00000 0.11711 -0.04158 0.00000 -0.02346 25 2PY 0.00000 0.41174 -0.27305 0.00000 -0.20840 26 2PZ -0.02221 0.00000 0.00000 0.22771 0.00000 27 3S 0.00000 0.17906 -0.28857 0.00000 -0.21499 28 3PX 0.00000 -0.32556 0.05062 0.00000 0.06036 29 3PY 0.00000 -2.06665 0.99367 0.00000 0.67255 30 3PZ -0.77565 0.00000 0.00000 -0.51258 0.00000 31 4XX 0.00000 0.01019 0.02052 0.00000 -0.01548 32 4YY 0.00000 -0.03838 0.07852 0.00000 0.03708 33 4ZZ 0.00000 0.06183 0.05654 0.00000 0.02320 34 4XY 0.00000 -0.02888 -0.01418 0.00000 0.00616 35 4XZ -0.02486 0.00000 0.00000 -0.05125 0.00000 36 4YZ 0.05826 0.00000 0.00000 0.03978 0.00000 37 6 C 1S 0.00000 -0.00552 -0.03004 0.00000 -0.00497 38 2S 0.00000 -0.10360 -0.85734 0.00000 0.30110 39 2PX 0.00000 0.00455 0.01495 0.00000 -0.01380 40 2PY 0.00000 -0.19225 0.23020 0.00000 -0.25666 41 2PZ -0.39667 0.00000 0.00000 0.24007 0.00000 42 3S 0.00000 -2.85312 2.21441 0.00000 2.28192 43 3PX 0.00000 -0.01147 -0.03610 0.00000 -0.00787 44 3PY 0.00000 -0.20813 -0.58154 0.00000 -0.27866 45 3PZ 4.30219 0.00000 0.00000 -0.44748 0.00000 46 4XX 0.00000 0.04230 0.05074 0.00000 -0.03684 47 4YY 0.00000 -0.14315 -0.00358 0.00000 0.03502 48 4ZZ 0.00000 0.02093 -0.13314 0.00000 0.06241 49 4XY 0.00000 0.00328 0.01707 0.00000 0.00426 50 4XZ -0.03445 0.00000 0.00000 -0.00446 0.00000 51 4YZ -0.11610 0.00000 0.00000 0.04350 0.00000 52 7 C 1S -0.01760 0.00443 0.01541 0.02747 -0.00666 53 2S -0.26401 0.31012 0.10818 1.01596 -0.30979 54 2PX 0.00949 0.00852 0.00681 0.00177 0.00251 55 2PY -0.20540 -0.09280 0.02220 -0.04520 -0.01612 56 2PZ -0.46444 -0.32171 -0.05706 -0.03277 0.11445 57 3S 0.24874 -1.04207 -1.98948 -3.07085 0.71171 58 3PX 0.11301 0.01461 0.03102 0.02228 -0.03978 59 3PY 2.97625 0.70390 0.78388 0.58997 -0.25326 60 3PZ 3.08010 1.41825 0.32273 0.54656 -2.09621 61 4XX 0.05886 0.01996 0.02335 -0.01436 0.01498 62 4YY -0.08466 0.04707 -0.00708 0.05264 -0.01719 63 4ZZ -0.01766 -0.00917 -0.02020 0.08525 -0.05608 64 4XY 0.00349 0.00587 -0.00332 0.00337 -0.00145 65 4XZ 0.01253 -0.00326 -0.01300 0.00272 0.00268 66 4YZ 0.03487 0.03178 -0.08538 -0.02432 0.04785 67 8 C 1S -0.01170 0.01252 0.00306 -0.02683 0.01345 68 2S -0.43937 0.22657 0.44031 -0.68551 0.51690 69 2PX -0.02109 -0.01810 -0.00070 -0.00210 -0.00328 70 2PY -0.27775 -0.19362 0.02829 -0.02521 -0.02300 71 2PZ -0.10252 -0.00051 0.21857 0.15416 -0.04227 72 3S 1.02055 -0.62044 -0.16945 3.15503 -1.56704 73 3PX 0.15707 0.07376 0.06903 0.00812 0.02286 74 3PY 3.06019 1.05603 1.51018 0.18383 0.02914 75 3PZ -1.10305 -0.92073 -1.04058 -0.72343 1.67367 76 4XX 0.03331 0.01158 -0.00533 -0.00261 -0.00789 77 4YY -0.01904 0.05525 0.05222 0.02438 0.03216 78 4ZZ -0.07164 -0.03487 0.01125 -0.10936 0.05020 79 4XY -0.01054 -0.00012 0.00508 0.00039 0.00252 80 4XZ 0.00275 -0.00347 -0.00155 -0.00365 0.00639 81 4YZ -0.00406 -0.00176 0.00002 -0.05386 0.08459 82 9 C 1S 0.00000 -0.01911 -0.02971 0.00000 -0.01589 83 2S 0.00000 -0.63915 -0.61719 0.00000 -0.83291 84 2PX 0.00000 0.00311 0.01541 0.00000 -0.01216 85 2PY 0.00000 -0.00732 0.31027 0.00000 -0.29541 86 2PZ 0.05622 0.00000 0.00000 -0.11727 0.00000 87 3S 0.00000 3.20052 3.88224 0.00000 0.29107 88 3PX 0.00000 -0.01172 -0.05498 0.00000 -0.02424 89 3PY 0.00000 0.25355 -1.07876 0.00000 -0.22586 90 3PZ -2.64961 0.00000 0.00000 1.03497 0.00000 91 4XX 0.00000 0.00523 -0.00323 0.00000 0.04772 92 4YY 0.00000 -0.09548 -0.15392 0.00000 -0.06688 93 4ZZ 0.00000 0.01955 0.06821 0.00000 -0.07914 94 4XY 0.00000 -0.00659 -0.00998 0.00000 -0.00283 95 4XZ -0.00717 0.00000 0.00000 0.00195 0.00000 96 4YZ 0.01927 0.00000 0.00000 0.03506 0.00000 97 10 C 1S 0.01170 0.01252 0.00306 0.02683 0.01345 98 2S 0.43937 0.22657 0.44031 0.68551 0.51690 99 2PX 0.02109 -0.01810 -0.00070 0.00210 -0.00328 100 2PY 0.27775 -0.19362 0.02829 0.02521 -0.02300 101 2PZ -0.10252 0.00051 -0.21857 0.15416 0.04227 102 3S -1.02055 -0.62044 -0.16945 -3.15503 -1.56704 103 3PX -0.15707 0.07376 0.06903 -0.00812 0.02286 104 3PY -3.06019 1.05603 1.51018 -0.18383 0.02914 105 3PZ -1.10305 0.92073 1.04058 -0.72343 -1.67367 106 4XX -0.03331 0.01158 -0.00533 0.00261 -0.00789 107 4YY 0.01904 0.05525 0.05222 -0.02438 0.03216 108 4ZZ 0.07164 -0.03487 0.01125 0.10936 0.05020 109 4XY 0.01054 -0.00012 0.00508 -0.00039 0.00252 110 4XZ 0.00275 0.00347 0.00155 -0.00365 -0.00639 111 4YZ -0.00406 0.00176 -0.00002 -0.05386 -0.08459 112 11 C 1S 0.01760 0.00443 0.01541 -0.02747 -0.00666 113 2S 0.26401 0.31012 0.10818 -1.01596 -0.30979 114 2PX -0.00949 0.00852 0.00681 -0.00177 0.00251 115 2PY 0.20540 -0.09280 0.02220 0.04520 -0.01612 116 2PZ -0.46444 0.32171 0.05706 -0.03277 -0.11445 117 3S -0.24874 -1.04207 -1.98948 3.07085 0.71171 118 3PX -0.11301 0.01461 0.03102 -0.02228 -0.03978 119 3PY -2.97625 0.70390 0.78388 -0.58997 -0.25326 120 3PZ 3.08010 -1.41825 -0.32273 0.54656 2.09621 121 4XX -0.05886 0.01996 0.02335 0.01436 0.01498 122 4YY 0.08466 0.04707 -0.00708 -0.05264 -0.01719 123 4ZZ 0.01766 -0.00917 -0.02020 -0.08525 -0.05608 124 4XY -0.00349 0.00587 -0.00332 -0.00337 -0.00145 125 4XZ 0.01253 0.00326 0.01300 0.00272 -0.00268 126 4YZ 0.03487 -0.03178 0.08538 -0.02432 -0.04785 127 12 H 1S -0.05007 -0.23405 0.22371 -0.07723 -0.43613 128 2S -1.03185 1.20333 0.03179 -0.75082 -0.86017 129 13 H 1S -0.08707 -0.04636 0.02271 0.33097 0.52571 130 2S -0.20093 0.12021 -0.01255 0.59732 0.72301 131 14 H 1S 0.00000 -0.17853 -0.49179 0.00000 -0.18755 132 2S 0.00000 -0.17808 -0.84782 0.00000 -0.15526 133 15 H 1S 0.08707 -0.04636 0.02271 -0.33097 0.52571 134 2S 0.20093 0.12021 -0.01255 -0.59732 0.72301 135 16 H 1S 0.05007 -0.23405 0.22371 0.07723 -0.43613 136 2S 1.03185 1.20333 0.03179 0.75082 -0.86017 137 17 C 1S -0.00080 0.00567 0.02229 -0.02050 0.00333 138 2S -0.31684 -0.07670 0.37624 -0.39794 0.03734 139 2PX -0.10326 -0.03399 -0.01238 -0.01986 0.01897 140 2PY -0.26125 0.05179 -0.14444 0.06242 -0.02933 141 2PZ -0.03713 0.15779 -0.07948 -0.03544 -0.02765 142 3S 0.63764 0.90903 -1.12498 0.69868 -0.27071 143 3PX 0.18225 0.44966 -0.05884 -0.04115 -0.13162 144 3PY 0.81685 0.53310 0.13487 0.27965 -0.06866 145 3PZ 0.07182 0.37677 0.00482 -0.01630 -0.11259 146 4XX 0.03690 0.11825 -0.01350 0.03624 -0.03276 147 4YY -0.04172 -0.05498 0.02432 -0.01412 0.00909 148 4ZZ -0.03456 -0.03486 0.04304 -0.09296 0.02488 149 4XY -0.04322 -0.04372 0.00871 -0.05602 0.00861 150 4XZ -0.01523 -0.04164 0.01521 -0.02902 0.02053 151 4YZ 0.02246 -0.11872 0.04400 0.00078 0.04209 152 18 H 1S 0.24590 0.21530 0.06805 0.04608 -0.01522 153 2S -0.43182 -0.49389 0.27982 -0.29501 0.13117 154 19 H 1S 0.11970 0.23118 0.05044 -0.06838 0.00361 155 2S -0.06340 -0.04407 0.21817 -0.15993 -0.04898 156 20 H 1S 0.06431 -0.35441 0.16025 -0.16148 0.06186 157 2S -0.70466 -0.14318 -0.00286 -0.20223 0.03175 96 97 98 99 100 V V V V V Eigenvalues -- 1.20472 1.24787 1.26860 1.31929 1.35466 1 1 C 1S 0.00523 -0.03554 0.05056 -0.02329 -0.01039 2 2S 0.21282 -0.44639 0.63641 -0.27192 -0.15193 3 2PX 0.02696 0.06395 -0.00167 0.13323 0.07356 4 2PY 0.28078 -0.07156 -0.22991 -0.11395 0.02950 5 2PZ -0.07739 -0.02384 0.05891 -0.06986 0.02465 6 3S -1.07163 1.99531 -1.81198 2.04195 0.36728 7 3PX -0.12752 0.11719 0.02498 0.15454 0.20674 8 3PY -0.49300 -0.18408 0.61943 -0.26917 -0.14157 9 3PZ 0.40232 -0.36838 0.08768 -0.52180 0.02574 10 4XX 0.01176 -0.03339 0.02145 -0.05744 -0.03944 11 4YY 0.04999 -0.02677 -0.00074 -0.03207 -0.05054 12 4ZZ -0.05402 0.00929 0.07436 0.08517 0.07542 13 4XY 0.01530 0.14116 0.01458 0.27566 0.18899 14 4XZ 0.02302 0.03085 0.00016 0.09663 0.11111 15 4YZ -0.02311 0.08541 -0.03312 0.12498 -0.00514 16 2 H 1S -0.03607 -0.23231 0.23296 -0.22284 -0.17932 17 2S 0.10906 -0.09953 0.21768 -0.06870 -0.09499 18 3 H 1S -0.00828 -0.14538 0.10651 -0.16629 -0.00808 19 2S 0.56595 -0.26043 -0.08048 -0.17111 0.01609 20 4 H 1S -0.02678 -0.10644 0.23650 -0.05124 0.05485 21 2S 0.05116 -0.21006 0.23609 -0.16658 -0.00551 22 5 N 1S 0.00000 0.00000 0.02240 0.00000 -0.00341 23 2S 0.00000 0.00000 0.48901 0.00000 -0.07619 24 2PX 0.00000 0.00000 0.01450 0.00000 0.07228 25 2PY 0.00000 0.00000 -0.24893 0.00000 0.04159 26 2PZ -0.37244 0.17178 0.00000 0.33927 0.00000 27 3S 0.00000 0.00000 -1.85953 0.00000 0.10795 28 3PX 0.00000 0.00000 -0.09239 0.00000 -0.32573 29 3PY 0.00000 0.00000 1.91272 0.00000 -0.26448 30 3PZ 0.61854 -1.65678 0.00000 -2.60081 0.00000 31 4XX 0.00000 0.00000 0.01676 0.00000 0.02666 32 4YY 0.00000 0.00000 0.06743 0.00000 0.06398 33 4ZZ 0.00000 0.00000 0.11643 0.00000 -0.12598 34 4XY 0.00000 0.00000 -0.07609 0.00000 -0.43749 35 4XZ 0.00059 -0.19076 0.00000 -0.32563 0.00000 36 4YZ -0.05973 -0.02132 0.00000 -0.00399 0.00000 37 6 C 1S 0.00000 0.00000 -0.00183 0.00000 0.00556 38 2S 0.00000 0.00000 -0.20544 0.00000 0.08196 39 2PX 0.00000 0.00000 -0.00865 0.00000 -0.06736 40 2PY 0.00000 0.00000 -0.41692 0.00000 0.01081 41 2PZ -0.26159 -0.04016 0.00000 -0.17289 0.00000 42 3S 0.00000 0.00000 0.87617 0.00000 -0.39749 43 3PX 0.00000 0.00000 0.20828 0.00000 0.19516 44 3PY 0.00000 0.00000 3.24559 0.00000 -0.17987 45 3PZ 3.35698 1.82124 0.00000 3.34673 0.00000 46 4XX 0.00000 0.00000 0.03898 0.00000 0.04144 47 4YY 0.00000 0.00000 0.03654 0.00000 -0.04687 48 4ZZ 0.00000 0.00000 -0.06235 0.00000 0.00154 49 4XY 0.00000 0.00000 0.07785 0.00000 0.48954 50 4XZ 0.02568 -0.34002 0.00000 0.10567 0.00000 51 4YZ -0.00412 0.02814 0.00000 0.00547 0.00000 52 7 C 1S -0.00796 -0.00599 0.00337 -0.01570 -0.00167 53 2S -0.01036 -0.02968 0.26981 -0.13375 -0.04519 54 2PX -0.00536 0.02823 0.00585 0.03901 0.05610 55 2PY -0.35545 -0.02457 -0.36646 0.05233 0.04953 56 2PZ 0.13572 0.09129 0.10843 0.10320 -0.00933 57 3S 1.65505 1.14685 0.29308 2.32002 0.12428 58 3PX 0.13159 -0.04542 -0.01209 -0.06281 -0.05682 59 3PY 2.92406 0.77590 0.48184 0.97121 -0.12025 60 3PZ 0.49634 0.21882 0.69996 0.47365 0.01046 61 4XX -0.00583 0.01757 0.04181 -0.01146 -0.01241 62 4YY 0.04602 -0.00203 -0.02209 0.02259 0.00216 63 4ZZ -0.05910 -0.01190 0.00293 -0.00840 0.01226 64 4XY -0.00952 0.24096 0.01091 -0.16351 0.01414 65 4XZ -0.01310 0.15054 -0.03482 -0.06244 -0.25200 66 4YZ 0.08576 0.00929 0.01432 0.04549 0.01048 67 8 C 1S -0.00089 0.00124 -0.01011 0.00384 0.00083 68 2S 0.22644 0.08696 -0.32457 0.13833 0.01409 69 2PX 0.00566 -0.00421 -0.00842 -0.01111 -0.00241 70 2PY 0.09835 0.02425 -0.06507 0.02736 -0.01190 71 2PZ 0.30855 0.04652 -0.07308 0.01012 0.00596 72 3S 1.50497 0.18627 0.05493 -0.12859 -0.00459 73 3PX 0.00247 0.04636 0.01960 0.06464 0.01119 74 3PY 0.17060 -0.02003 -0.11258 -0.01488 0.01785 75 3PZ -1.30440 -0.24635 -0.61519 -0.13248 0.11236 76 4XX -0.02785 -0.02202 0.08945 0.01252 -0.01387 77 4YY 0.08693 0.02905 0.00042 -0.01943 -0.00399 78 4ZZ -0.04074 -0.00290 -0.12412 0.01101 0.01799 79 4XY 0.01618 -0.22606 -0.01546 0.17389 -0.00575 80 4XZ -0.01375 0.11420 -0.01699 -0.11784 -0.11020 81 4YZ -0.05889 -0.01322 -0.00643 -0.00124 0.00525 82 9 C 1S 0.00000 0.00000 -0.01269 0.00000 0.00261 83 2S 0.00000 0.00000 -0.22792 0.00000 0.04664 84 2PX 0.00000 0.00000 -0.00972 0.00000 0.01799 85 2PY 0.00000 0.00000 -0.21903 0.00000 0.02593 86 2PZ 0.07820 -0.00042 0.00000 0.00160 0.00000 87 3S 0.00000 0.00000 0.65165 0.00000 -0.16302 88 3PX 0.00000 0.00000 0.09003 0.00000 0.01612 89 3PY 0.00000 0.00000 2.20153 0.00000 -0.33946 90 3PZ 0.05916 0.03045 0.00000 -0.08432 0.00000 91 4XX 0.00000 0.00000 0.08438 0.00000 -0.02252 92 4YY 0.00000 0.00000 -0.00741 0.00000 0.01228 93 4ZZ 0.00000 0.00000 -0.07830 0.00000 0.01066 94 4XY 0.00000 0.00000 -0.01524 0.00000 -0.11273 95 4XZ 0.01222 -0.24509 0.00000 0.21893 0.00000 96 4YZ -0.05454 -0.00105 0.00000 -0.02492 0.00000 97 10 C 1S 0.00089 -0.00124 -0.01011 -0.00384 0.00083 98 2S -0.22644 -0.08696 -0.32457 -0.13833 0.01409 99 2PX -0.00566 0.00421 -0.00842 0.01111 -0.00241 100 2PY -0.09835 -0.02425 -0.06507 -0.02736 -0.01190 101 2PZ 0.30855 0.04652 0.07308 0.01012 -0.00596 102 3S -1.50497 -0.18627 0.05493 0.12859 -0.00459 103 3PX -0.00247 -0.04636 0.01960 -0.06464 0.01119 104 3PY -0.17060 0.02003 -0.11258 0.01488 0.01785 105 3PZ -1.30440 -0.24635 0.61519 -0.13248 -0.11236 106 4XX 0.02785 0.02202 0.08945 -0.01252 -0.01387 107 4YY -0.08693 -0.02905 0.00042 0.01943 -0.00399 108 4ZZ 0.04074 0.00290 -0.12412 -0.01101 0.01799 109 4XY -0.01618 0.22606 -0.01546 -0.17389 -0.00575 110 4XZ -0.01375 0.11420 0.01699 -0.11784 0.11020 111 4YZ -0.05889 -0.01322 0.00643 -0.00124 -0.00525 112 11 C 1S 0.00796 0.00599 0.00337 0.01570 -0.00167 113 2S 0.01036 0.02968 0.26981 0.13375 -0.04519 114 2PX 0.00536 -0.02823 0.00585 -0.03901 0.05610 115 2PY 0.35545 0.02457 -0.36646 -0.05233 0.04953 116 2PZ 0.13572 0.09129 -0.10843 0.10320 0.00933 117 3S -1.65505 -1.14685 0.29308 -2.32002 0.12428 118 3PX -0.13159 0.04542 -0.01209 0.06281 -0.05682 119 3PY -2.92406 -0.77590 0.48184 -0.97121 -0.12025 120 3PZ 0.49634 0.21882 -0.69996 0.47365 -0.01046 121 4XX 0.00583 -0.01757 0.04181 0.01146 -0.01241 122 4YY -0.04602 0.00203 -0.02209 -0.02259 0.00216 123 4ZZ 0.05910 0.01190 0.00293 0.00840 0.01226 124 4XY 0.00952 -0.24096 0.01091 0.16351 0.01414 125 4XZ -0.01310 0.15054 0.03482 -0.06244 0.25200 126 4YZ 0.08576 0.00929 -0.01432 0.04549 -0.01048 127 12 H 1S 0.38292 0.09035 0.07839 0.14939 -0.00484 128 2S 0.33495 0.13811 0.24579 0.15873 -0.01163 129 13 H 1S 0.29431 0.05973 -0.13896 0.00305 0.02259 130 2S 0.51910 0.07671 -0.14526 -0.01571 0.03233 131 14 H 1S 0.00000 0.00000 0.53303 0.00000 -0.07386 132 2S 0.00000 0.00000 0.86718 0.00000 -0.12436 133 15 H 1S -0.29431 -0.05973 -0.13896 -0.00305 0.02259 134 2S -0.51910 -0.07671 -0.14526 0.01571 0.03233 135 16 H 1S -0.38292 -0.09035 0.07839 -0.14939 -0.00484 136 2S -0.33495 -0.13811 0.24579 -0.15873 -0.01163 137 17 C 1S -0.00523 0.03554 0.05056 0.02329 -0.01039 138 2S -0.21282 0.44639 0.63641 0.27192 -0.15193 139 2PX -0.02696 -0.06395 -0.00167 -0.13323 0.07356 140 2PY -0.28078 0.07156 -0.22991 0.11395 0.02950 141 2PZ -0.07739 -0.02384 -0.05891 -0.06986 -0.02465 142 3S 1.07163 -1.99531 -1.81198 -2.04195 0.36728 143 3PX 0.12752 -0.11719 0.02498 -0.15454 0.20674 144 3PY 0.49300 0.18408 0.61943 0.26917 -0.14157 145 3PZ 0.40232 -0.36838 -0.08768 -0.52180 -0.02574 146 4XX -0.01176 0.03339 0.02145 0.05744 -0.03944 147 4YY -0.04999 0.02677 -0.00074 0.03207 -0.05054 148 4ZZ 0.05402 -0.00929 0.07436 -0.08517 0.07542 149 4XY -0.01530 -0.14116 0.01458 -0.27566 0.18899 150 4XZ 0.02302 0.03085 -0.00016 0.09663 -0.11111 151 4YZ -0.02311 0.08541 0.03312 0.12498 0.00514 152 18 H 1S 0.03607 0.23231 0.23296 0.22284 -0.17932 153 2S -0.10906 0.09953 0.21768 0.06870 -0.09499 154 19 H 1S 0.02678 0.10644 0.23650 0.05124 0.05485 155 2S -0.05116 0.21006 0.23609 0.16658 -0.00551 156 20 H 1S 0.00828 0.14538 0.10651 0.16629 -0.00808 157 2S -0.56595 0.26043 -0.08048 0.17111 0.01609 101 102 103 104 105 V V V V V Eigenvalues -- 1.38490 1.43872 1.45654 1.48409 1.50274 1 1 C 1S -0.07668 -0.03942 -0.02317 0.04440 0.00339 2 2S -1.12097 -0.45668 -0.27464 0.57425 0.03959 3 2PX 0.02559 0.00299 -0.02409 -0.01267 0.04331 4 2PY 0.09738 0.08537 0.07012 -0.04081 -0.03934 5 2PZ 0.09628 -0.03531 -0.03057 -0.02985 -0.01673 6 3S 2.91865 1.58041 0.87641 -1.70407 0.17811 7 3PX -0.20152 0.04753 0.03217 0.11661 -0.03039 8 3PY -0.49470 -0.47098 -0.30762 0.50411 0.04274 9 3PZ -0.31030 -0.26702 -0.10696 0.22095 -0.12584 10 4XX -0.02869 -0.08076 -0.04060 0.03314 -0.01083 11 4YY -0.02384 0.00989 0.02502 0.04437 -0.00108 12 4ZZ -0.06567 0.01751 -0.01390 -0.02531 0.02853 13 4XY -0.08202 0.00024 -0.04838 0.05103 0.07303 14 4XZ -0.03381 -0.02205 -0.04671 0.05422 0.03371 15 4YZ -0.02187 0.00875 -0.00470 0.05547 0.02699 16 2 H 1S -0.27472 -0.20824 -0.07065 0.17573 -0.01795 17 2S -0.27542 -0.06286 -0.09646 0.11441 0.07379 18 3 H 1S -0.19799 -0.09182 -0.05852 0.07037 -0.03035 19 2S -0.23097 -0.03377 0.01300 0.01177 -0.03784 20 4 H 1S -0.37003 -0.13709 -0.12229 0.24467 0.02574 21 2S -0.47146 -0.13622 -0.04402 0.24843 -0.04546 22 5 N 1S 0.00000 0.00920 0.00167 0.00000 0.00000 23 2S 0.00000 0.31017 0.14342 0.00000 0.00000 24 2PX 0.00000 -0.04737 0.02754 0.00000 0.00000 25 2PY 0.00000 -0.02131 -0.02708 0.00000 0.00000 26 2PZ 0.00994 0.00000 0.00000 -0.02849 0.08692 27 3S 0.00000 -0.04714 0.14195 0.00000 0.00000 28 3PX 0.00000 0.12194 -0.01683 0.00000 0.00000 29 3PY 0.00000 -1.11035 -0.58398 0.00000 0.00000 30 3PZ -0.50638 0.00000 0.00000 0.69223 -0.53241 31 4XX 0.00000 -0.03578 -0.03057 0.00000 0.00000 32 4YY 0.00000 0.08955 0.02554 0.00000 0.00000 33 4ZZ 0.00000 0.05457 0.04952 0.00000 0.00000 34 4XY 0.00000 -0.08585 0.13725 0.00000 0.00000 35 4XZ 0.13247 0.00000 0.00000 -0.14543 -0.03261 36 4YZ -0.03024 0.00000 0.00000 -0.00473 0.00728 37 6 C 1S 0.00000 -0.05155 -0.03076 0.00000 0.00000 38 2S 0.00000 -0.87372 -0.52964 0.00000 0.00000 39 2PX 0.00000 0.02475 -0.03898 0.00000 0.00000 40 2PY 0.00000 0.37520 0.24409 0.00000 0.00000 41 2PZ 0.41774 0.00000 0.00000 0.10115 0.01824 42 3S 0.00000 4.66126 2.76328 0.00000 0.00000 43 3PX 0.00000 -0.28067 -0.06943 0.00000 0.00000 44 3PY 0.00000 -4.47988 -2.70879 0.00000 0.00000 45 3PZ -1.79116 0.00000 0.00000 0.46050 1.02695 46 4XX 0.00000 0.00977 -0.01419 0.00000 0.00000 47 4YY 0.00000 -0.07098 -0.02308 0.00000 0.00000 48 4ZZ 0.00000 0.00462 0.00376 0.00000 0.00000 49 4XY 0.00000 0.07859 -0.09040 0.00000 0.00000 50 4XZ 0.02325 0.00000 0.00000 -0.17655 0.43627 51 4YZ -0.08033 0.00000 0.00000 -0.00191 -0.04397 52 7 C 1S 0.00702 0.02113 0.01142 -0.03200 -0.01516 53 2S -0.01035 0.43238 0.23816 -0.68279 -0.26253 54 2PX 0.01658 -0.01945 0.01348 -0.06178 0.08644 55 2PY -0.17805 -0.06367 -0.03582 0.07103 0.01815 56 2PZ -0.08955 0.01767 0.00913 -0.23218 -0.07011 57 3S -1.17170 -2.04449 -1.09239 3.17455 1.60726 58 3PX -0.09740 -0.00516 0.00327 -0.02182 0.08163 59 3PY -0.27993 -0.01536 -0.05656 -1.68896 -0.29637 60 3PZ 0.95374 -2.35474 -1.38572 2.45949 1.17048 61 4XX 0.00007 -0.07453 -0.02959 0.01215 0.00115 62 4YY 0.04026 0.09573 0.03226 -0.05724 -0.00815 63 4ZZ -0.04131 -0.01958 -0.00534 0.02332 0.00282 64 4XY -0.03278 -0.15787 0.23807 -0.01462 -0.06152 65 4XZ -0.02590 0.03176 -0.08190 0.15284 -0.30210 66 4YZ -0.08565 -0.01683 -0.01166 -0.02524 0.01018 67 8 C 1S 0.00367 0.01397 0.00997 0.02951 0.01120 68 2S 0.05608 0.28464 0.20949 0.64155 0.24564 69 2PX 0.00014 -0.03377 0.09050 0.01145 -0.06845 70 2PY -0.05723 0.23969 0.14735 0.03309 0.00944 71 2PZ 0.13187 -0.02990 -0.01716 0.18666 0.07850 72 3S -0.02040 -1.25142 -0.96666 -2.80121 -0.95636 73 3PX 0.03491 -0.08972 -0.02280 -0.08190 -0.12065 74 3PY -0.07459 -1.06153 -0.70298 -1.72151 -0.54353 75 3PZ -1.38127 -0.72269 -0.53968 -2.32107 -1.00812 76 4XX -0.00211 -0.04712 -0.06872 -0.01825 -0.01513 77 4YY 0.03754 0.05981 0.06764 -0.03416 -0.00024 78 4ZZ -0.03735 -0.00407 0.00505 0.07334 0.01990 79 4XY 0.05460 0.18610 -0.26222 0.05478 -0.11417 80 4XZ -0.06696 0.16460 -0.29310 -0.01558 0.25376 81 4YZ -0.01345 0.02885 0.03980 -0.06519 -0.03697 82 9 C 1S 0.00000 -0.02157 -0.01524 0.00000 0.00000 83 2S 0.00000 -0.51974 -0.34704 0.00000 0.00000 84 2PX 0.00000 -0.03840 0.05470 0.00000 0.00000 85 2PY 0.00000 -0.19665 -0.12277 0.00000 0.00000 86 2PZ -0.11976 0.00000 0.00000 -0.22161 -0.09009 87 3S 0.00000 1.43279 1.09668 0.00000 0.00000 88 3PX 0.00000 0.17639 0.02162 0.00000 0.00000 89 3PY 0.00000 2.64402 1.72003 0.00000 0.00000 90 3PZ -0.11388 0.00000 0.00000 0.10991 -0.03800 91 4XX 0.00000 -0.01585 -0.05051 0.00000 0.00000 92 4YY 0.00000 0.04312 0.06592 0.00000 0.00000 93 4ZZ 0.00000 -0.05477 -0.03279 0.00000 0.00000 94 4XY 0.00000 0.18814 -0.34828 0.00000 0.00000 95 4XZ 0.09691 0.00000 0.00000 0.08385 -0.42255 96 4YZ -0.01088 0.00000 0.00000 -0.11710 -0.02460 97 10 C 1S -0.00367 0.01397 0.00997 -0.02951 -0.01120 98 2S -0.05608 0.28464 0.20949 -0.64155 -0.24564 99 2PX -0.00014 -0.03377 0.09050 -0.01145 0.06845 100 2PY 0.05723 0.23969 0.14735 -0.03309 -0.00944 101 2PZ 0.13187 0.02990 0.01716 0.18666 0.07850 102 3S 0.02040 -1.25142 -0.96666 2.80121 0.95636 103 3PX -0.03491 -0.08972 -0.02280 0.08190 0.12065 104 3PY 0.07459 -1.06153 -0.70298 1.72151 0.54353 105 3PZ -1.38127 0.72269 0.53968 -2.32107 -1.00812 106 4XX 0.00211 -0.04712 -0.06872 0.01825 0.01513 107 4YY -0.03754 0.05981 0.06764 0.03416 0.00024 108 4ZZ 0.03735 -0.00407 0.00505 -0.07334 -0.01990 109 4XY -0.05460 0.18610 -0.26222 -0.05478 0.11417 110 4XZ -0.06696 -0.16460 0.29310 -0.01558 0.25376 111 4YZ -0.01345 -0.02885 -0.03980 -0.06519 -0.03697 112 11 C 1S -0.00702 0.02113 0.01142 0.03200 0.01516 113 2S 0.01035 0.43238 0.23816 0.68279 0.26253 114 2PX -0.01658 -0.01945 0.01348 0.06178 -0.08644 115 2PY 0.17805 -0.06367 -0.03582 -0.07103 -0.01815 116 2PZ -0.08955 -0.01767 -0.00913 -0.23218 -0.07011 117 3S 1.17170 -2.04449 -1.09239 -3.17455 -1.60726 118 3PX 0.09740 -0.00516 0.00327 0.02182 -0.08163 119 3PY 0.27993 -0.01536 -0.05656 1.68896 0.29637 120 3PZ 0.95374 2.35474 1.38572 2.45949 1.17048 121 4XX -0.00007 -0.07453 -0.02959 -0.01215 -0.00115 122 4YY -0.04026 0.09573 0.03226 0.05724 0.00815 123 4ZZ 0.04131 -0.01958 -0.00534 -0.02332 -0.00282 124 4XY 0.03278 -0.15787 0.23807 0.01462 0.06152 125 4XZ -0.02590 -0.03176 0.08190 0.15284 -0.30210 126 4YZ -0.08565 0.01683 0.01166 -0.02524 0.01018 127 12 H 1S -0.32478 -0.22101 -0.13229 -0.45703 -0.15127 128 2S -0.52664 -0.74417 -0.45189 -0.66501 -0.29352 129 13 H 1S 0.29969 -0.20762 -0.13478 0.43035 0.17808 130 2S 0.48458 -0.37485 -0.25105 0.79712 0.32776 131 14 H 1S 0.00000 0.47235 0.28583 0.00000 0.00000 132 2S 0.00000 0.81051 0.50853 0.00000 0.00000 133 15 H 1S -0.29969 -0.20762 -0.13478 -0.43035 -0.17808 134 2S -0.48458 -0.37485 -0.25105 -0.79712 -0.32776 135 16 H 1S 0.32478 -0.22101 -0.13229 0.45703 0.15127 136 2S 0.52664 -0.74417 -0.45189 0.66501 0.29352 137 17 C 1S 0.07668 -0.03942 -0.02317 -0.04440 -0.00339 138 2S 1.12097 -0.45668 -0.27464 -0.57425 -0.03959 139 2PX -0.02559 0.00299 -0.02409 0.01267 -0.04331 140 2PY -0.09738 0.08537 0.07012 0.04081 0.03934 141 2PZ 0.09628 0.03531 0.03057 -0.02985 -0.01673 142 3S -2.91865 1.58041 0.87641 1.70407 -0.17811 143 3PX 0.20152 0.04753 0.03217 -0.11661 0.03039 144 3PY 0.49470 -0.47098 -0.30762 -0.50411 -0.04274 145 3PZ -0.31030 0.26702 0.10696 0.22095 -0.12584 146 4XX 0.02869 -0.08076 -0.04060 -0.03314 0.01083 147 4YY 0.02384 0.00989 0.02502 -0.04437 0.00108 148 4ZZ 0.06567 0.01751 -0.01390 0.02531 -0.02853 149 4XY 0.08202 0.00024 -0.04838 -0.05103 -0.07303 150 4XZ -0.03381 0.02205 0.04671 0.05422 0.03371 151 4YZ -0.02187 -0.00875 0.00470 0.05547 0.02699 152 18 H 1S 0.27472 -0.20824 -0.07065 -0.17573 0.01795 153 2S 0.27542 -0.06286 -0.09646 -0.11441 -0.07379 154 19 H 1S 0.37003 -0.13709 -0.12229 -0.24467 -0.02574 155 2S 0.47146 -0.13622 -0.04402 -0.24843 0.04546 156 20 H 1S 0.19799 -0.09182 -0.05852 -0.07037 0.03035 157 2S 0.23097 -0.03377 0.01300 -0.01177 0.03784 106 107 108 109 110 V V V V V Eigenvalues -- 1.50541 1.53157 1.59174 1.59578 1.79496 1 1 C 1S 0.00132 0.00991 0.02789 0.00410 0.02327 2 2S 0.02159 0.15396 0.42067 0.03337 0.34038 3 2PX -0.00230 0.00030 0.04742 -0.00067 0.00281 4 2PY -0.01320 -0.04466 -0.04284 -0.19376 -0.08894 5 2PZ 0.00629 -0.01921 0.08960 -0.07413 0.04320 6 3S -0.03676 -0.22084 -1.83808 1.37426 -1.01658 7 3PX 0.00551 0.02931 -0.24405 0.13406 -0.00960 8 3PY 0.03732 0.09797 0.28338 -0.11589 0.44710 9 3PZ -0.02846 -0.03783 0.41464 -0.60126 0.06548 10 4XX 0.00582 -0.00655 0.21273 -0.18154 -0.06158 11 4YY 0.00309 -0.00244 -0.06620 -0.11910 -0.08195 12 4ZZ -0.00910 0.02250 -0.11895 0.33588 0.12557 13 4XY -0.01917 -0.00147 0.13043 -0.15403 0.03295 14 4XZ -0.01762 -0.01347 0.15671 -0.23331 -0.00946 15 4YZ 0.00801 0.00655 -0.00690 -0.18228 -0.07311 16 2 H 1S 0.00043 0.02176 0.07969 -0.05921 0.10916 17 2S 0.03883 0.07032 0.24372 0.05877 0.15693 18 3 H 1S -0.00254 0.01634 0.22164 -0.05796 0.07848 19 2S -0.02306 -0.02126 0.18198 -0.13553 -0.08050 20 4 H 1S 0.00977 0.04189 0.07982 -0.11563 0.12718 21 2S 0.00036 0.05170 0.10718 0.02163 0.13640 22 5 N 1S 0.00671 0.00000 -0.10348 0.00000 -0.02693 23 2S 0.07247 0.00000 -1.15930 0.00000 -0.33374 24 2PX 0.01305 0.00000 -0.02412 0.00000 0.00896 25 2PY 0.00099 0.00000 -0.10788 0.00000 -0.02525 26 2PZ 0.00000 0.04232 0.00000 0.33902 0.00000 27 3S -0.43972 0.00000 6.48506 0.00000 1.30065 28 3PX -0.05355 0.00000 -0.09790 0.00000 -0.06578 29 3PY 0.15562 0.00000 -0.75964 0.00000 0.02786 30 3PZ 0.00000 -0.25815 0.00000 -3.02741 0.00000 31 4XX -0.00427 0.00000 0.26010 0.00000 -0.13795 32 4YY 0.00114 0.00000 -0.25902 0.00000 0.05732 33 4ZZ 0.03473 0.00000 -0.40727 0.00000 -0.05229 34 4XY 0.03505 0.00000 0.01853 0.00000 -0.03321 35 4XZ 0.00000 0.00841 0.00000 0.27065 0.00000 36 4YZ 0.00000 0.02518 0.00000 0.26424 0.00000 37 6 C 1S 0.00183 0.00000 0.01358 0.00000 -0.00524 38 2S 0.03569 0.00000 0.35248 0.00000 -0.28016 39 2PX -0.00385 0.00000 0.03302 0.00000 0.00086 40 2PY -0.04163 0.00000 0.30020 0.00000 -0.14359 41 2PZ 0.00000 -0.04080 0.00000 -0.36303 0.00000 42 3S -0.04462 0.00000 -2.97190 0.00000 -0.86256 43 3PX 0.21065 0.00000 -0.29221 0.00000 -0.06789 44 3PY 0.52571 0.00000 -3.99949 0.00000 0.38803 45 3PZ 0.00000 0.88917 0.00000 6.73912 0.00000 46 4XX -0.00560 0.00000 0.12256 0.00000 -0.39759 47 4YY 0.01254 0.00000 -0.06180 0.00000 0.01760 48 4ZZ 0.00052 0.00000 -0.05144 0.00000 0.25848 49 4XY -0.08635 0.00000 -0.08968 0.00000 -0.02330 50 4XZ 0.00000 0.04941 0.00000 -0.02702 0.00000 51 4YZ 0.00000 -0.00817 0.00000 -0.04835 0.00000 52 7 C 1S -0.00072 -0.00942 -0.00284 -0.03846 -0.01341 53 2S -0.00716 -0.13607 -0.14364 -0.28782 -0.31111 54 2PX -0.07035 0.09524 -0.01365 -0.00935 -0.00487 55 2PY 0.00739 0.02917 -0.17977 0.08381 -0.04667 56 2PZ 0.00749 -0.02886 -0.05747 0.07654 -0.09414 57 3S 0.11942 1.04269 -0.18765 4.66952 0.47167 58 3PX -0.05916 -0.04368 0.08774 0.11643 0.03804 59 3PY -0.07746 -0.06485 1.71709 1.93990 0.36516 60 3PZ 0.14771 0.58884 -0.39993 2.12373 0.43037 61 4XX -0.01487 0.02692 0.04447 0.06812 -0.37777 62 4YY 0.01705 -0.03770 0.05930 -0.03314 0.19766 63 4ZZ -0.00163 0.01058 -0.08072 -0.03184 0.07561 64 4XY -0.33404 0.27730 -0.01198 -0.01648 0.02937 65 4XZ 0.07293 -0.31564 0.03620 0.06231 0.06285 66 4YZ 0.00205 0.01749 -0.01217 0.05521 0.04341 67 8 C 1S -0.00151 0.00576 0.01214 0.01193 -0.01327 68 2S -0.03330 0.12741 0.25249 0.34726 -0.29198 69 2PX 0.00080 0.12552 0.00617 -0.00329 -0.00517 70 2PY -0.02359 0.00443 0.14777 0.04619 -0.07999 71 2PZ -0.00033 0.02692 0.02035 0.10596 -0.05894 72 3S 0.08927 -0.50856 -0.29512 -0.53914 0.49464 73 3PX -0.03675 -0.06197 -0.00759 0.00263 0.01334 74 3PY 0.06304 -0.24805 -0.02942 0.03816 0.20856 75 3PZ 0.11410 -0.43212 -1.23346 -1.39686 -0.21794 76 4XX 0.03280 -0.02522 -0.01219 0.00412 -0.37571 77 4YY -0.03027 0.00849 0.04619 -0.02578 0.16317 78 4ZZ -0.00189 0.02040 -0.03682 0.01862 0.09895 79 4XY 0.28233 -0.25722 0.01588 0.02722 0.02932 80 4XZ -0.25619 -0.39499 -0.00981 0.02288 0.00194 81 4YZ 0.00896 0.00792 -0.00390 -0.04910 -0.03386 82 9 C 1S 0.00236 0.00000 -0.01935 0.00000 -0.01401 83 2S 0.04339 0.00000 -0.32056 0.00000 -0.21965 84 2PX 0.16542 0.00000 0.00598 0.00000 0.00083 85 2PY -0.00108 0.00000 -0.03570 0.00000 -0.05889 86 2PZ 0.00000 -0.03830 0.00000 -0.05716 0.00000 87 3S -0.21045 0.00000 2.13637 0.00000 0.54462 88 3PX 0.02565 0.00000 0.07374 0.00000 -0.00923 89 3PY -0.19592 0.00000 1.67841 0.00000 0.01640 90 3PZ 0.00000 -0.04950 0.00000 -0.57941 0.00000 91 4XX -0.03100 0.00000 0.01458 0.00000 -0.37038 92 4YY 0.03700 0.00000 -0.01312 0.00000 0.08437 93 4ZZ -0.00283 0.00000 0.00266 0.00000 0.18640 94 4XY -0.52510 0.00000 -0.02764 0.00000 0.00508 95 4XZ 0.00000 0.16497 0.00000 0.00617 0.00000 96 4YZ 0.00000 -0.03025 0.00000 -0.06689 0.00000 97 10 C 1S -0.00151 -0.00576 0.01214 -0.01193 -0.01327 98 2S -0.03330 -0.12741 0.25249 -0.34726 -0.29198 99 2PX 0.00080 -0.12552 0.00617 0.00329 -0.00517 100 2PY -0.02359 -0.00443 0.14777 -0.04619 -0.07999 101 2PZ 0.00033 0.02692 -0.02035 0.10596 0.05894 102 3S 0.08927 0.50856 -0.29512 0.53914 0.49464 103 3PX -0.03675 0.06197 -0.00759 -0.00263 0.01334 104 3PY 0.06304 0.24805 -0.02942 -0.03816 0.20856 105 3PZ -0.11410 -0.43212 1.23346 -1.39686 0.21794 106 4XX 0.03280 0.02522 -0.01219 -0.00412 -0.37571 107 4YY -0.03027 -0.00849 0.04619 0.02578 0.16317 108 4ZZ -0.00189 -0.02040 -0.03682 -0.01862 0.09895 109 4XY 0.28233 0.25722 0.01588 -0.02722 0.02932 110 4XZ 0.25619 -0.39499 0.00981 0.02288 -0.00194 111 4YZ -0.00896 0.00792 0.00390 -0.04910 0.03386 112 11 C 1S -0.00072 0.00942 -0.00284 0.03846 -0.01341 113 2S -0.00716 0.13607 -0.14364 0.28782 -0.31111 114 2PX -0.07035 -0.09524 -0.01365 0.00935 -0.00487 115 2PY 0.00739 -0.02917 -0.17977 -0.08381 -0.04667 116 2PZ -0.00749 -0.02886 0.05747 0.07654 0.09414 117 3S 0.11942 -1.04269 -0.18765 -4.66952 0.47167 118 3PX -0.05916 0.04368 0.08774 -0.11643 0.03804 119 3PY -0.07746 0.06485 1.71709 -1.93990 0.36516 120 3PZ -0.14771 0.58884 0.39993 2.12373 -0.43037 121 4XX -0.01487 -0.02692 0.04447 -0.06812 -0.37777 122 4YY 0.01705 0.03770 0.05930 0.03314 0.19766 123 4ZZ -0.00163 -0.01058 -0.08072 0.03184 0.07561 124 4XY -0.33404 -0.27730 -0.01198 0.01648 0.02937 125 4XZ -0.07293 -0.31564 -0.03620 0.06231 -0.06285 126 4YZ -0.00205 0.01749 0.01217 0.05521 -0.04341 127 12 H 1S 0.02778 -0.04503 -0.24182 0.12759 -0.06008 128 2S 0.05929 -0.11257 -0.39716 -0.10530 0.06720 129 13 H 1S 0.02470 0.06840 -0.19168 0.16901 -0.10215 130 2S 0.04482 0.12683 -0.34422 0.33078 -0.12766 131 14 H 1S -0.02500 0.00000 0.21960 0.00000 -0.08092 132 2S -0.04671 0.00000 0.45802 0.00000 -0.08227 133 15 H 1S 0.02470 -0.06840 -0.19168 -0.16901 -0.10215 134 2S 0.04482 -0.12683 -0.34422 -0.33078 -0.12766 135 16 H 1S 0.02778 0.04503 -0.24182 -0.12759 -0.06008 136 2S 0.05929 0.11257 -0.39716 0.10530 0.06720 137 17 C 1S 0.00132 -0.00991 0.02789 -0.00410 0.02327 138 2S 0.02159 -0.15396 0.42067 -0.03337 0.34038 139 2PX -0.00230 -0.00030 0.04742 0.00067 0.00281 140 2PY -0.01320 0.04466 -0.04284 0.19376 -0.08894 141 2PZ -0.00629 -0.01921 -0.08960 -0.07413 -0.04320 142 3S -0.03676 0.22084 -1.83808 -1.37426 -1.01658 143 3PX 0.00551 -0.02931 -0.24405 -0.13406 -0.00960 144 3PY 0.03732 -0.09797 0.28338 0.11589 0.44710 145 3PZ 0.02846 -0.03783 -0.41464 -0.60126 -0.06548 146 4XX 0.00582 0.00655 0.21273 0.18154 -0.06158 147 4YY 0.00309 0.00244 -0.06620 0.11910 -0.08195 148 4ZZ -0.00910 -0.02250 -0.11895 -0.33588 0.12557 149 4XY -0.01917 0.00147 0.13043 0.15403 0.03295 150 4XZ 0.01762 -0.01347 -0.15671 -0.23331 0.00946 151 4YZ -0.00801 0.00655 0.00690 -0.18228 0.07311 152 18 H 1S 0.00043 -0.02176 0.07969 0.05921 0.10916 153 2S 0.03883 -0.07032 0.24372 -0.05877 0.15693 154 19 H 1S 0.00977 -0.04189 0.07982 0.11563 0.12718 155 2S 0.00036 -0.05170 0.10718 -0.02163 0.13640 156 20 H 1S -0.00254 -0.01634 0.22164 0.05796 0.07848 157 2S -0.02306 0.02126 0.18198 0.13553 -0.08050 111 112 113 114 115 V V V V V Eigenvalues -- 1.79496 1.84337 1.87652 1.89997 1.92992 1 1 C 1S 0.02144 -0.00370 -0.02098 0.01133 -0.01320 2 2S 0.15553 -0.13127 -0.03540 0.14422 0.00041 3 2PX -0.01216 -0.00411 0.03716 -0.01660 0.01146 4 2PY -0.01512 0.07151 -0.06388 -0.03035 -0.03999 5 2PZ -0.05002 0.07300 -0.12616 0.06698 -0.17173 6 3S 0.01082 -0.09415 0.92440 -0.75113 1.36777 7 3PX 0.12638 -0.08074 -0.14290 0.25818 0.22736 8 3PY -0.01819 -0.34380 -0.02505 0.21008 -0.70178 9 3PZ -0.02781 0.14204 -0.33707 0.18387 -0.24259 10 4XX 0.02955 0.05701 -0.07025 0.10654 0.06000 11 4YY 0.10025 0.05408 -0.03992 0.00100 0.19214 12 4ZZ -0.12367 -0.12291 0.11277 -0.09333 -0.27812 13 4XY -0.11355 -0.04094 0.24868 -0.29885 -0.27288 14 4XZ 0.01495 0.02138 0.14566 -0.12344 -0.02676 15 4YZ 0.26441 0.10188 -0.04526 -0.13548 0.34543 16 2 H 1S 0.09003 -0.02286 -0.10081 -0.02848 -0.08972 17 2S -0.10524 0.01993 0.05866 0.04707 -0.17169 18 3 H 1S 0.03585 0.04652 -0.09553 0.05707 -0.02246 19 2S 0.00087 0.15136 -0.11530 -0.00152 0.14869 20 4 H 1S 0.10056 -0.04533 -0.05092 0.04700 -0.05611 21 2S 0.00869 -0.03122 -0.08185 0.20962 -0.05527 22 5 N 1S 0.00000 -0.01327 0.01102 -0.04597 0.00000 23 2S 0.00000 0.20041 0.48336 -0.33789 0.00000 24 2PX 0.00000 -0.01144 -0.13236 0.09331 0.00000 25 2PY 0.00000 -0.39123 0.02819 -0.08971 0.00000 26 2PZ 0.06170 0.00000 0.00000 0.00000 0.25267 27 3S 0.00000 0.41613 -0.04024 2.88737 0.00000 28 3PX 0.00000 -0.06201 0.73344 -0.76018 0.00000 29 3PY 0.00000 0.79039 -1.24522 -0.26835 0.00000 30 3PZ -0.85928 0.00000 0.00000 0.00000 -2.41939 31 4XX 0.00000 0.11833 0.18120 0.11909 0.00000 32 4YY 0.00000 -0.23332 0.05601 -0.08712 0.00000 33 4ZZ 0.00000 0.17743 -0.12854 -0.12873 0.00000 34 4XY 0.00000 0.04729 -0.24221 0.13225 0.00000 35 4XZ 0.01618 0.00000 0.00000 0.00000 0.02209 36 4YZ 0.22824 0.00000 0.00000 0.00000 0.12246 37 6 C 1S 0.00000 -0.01336 -0.04518 -0.03834 0.00000 38 2S 0.00000 -0.23395 -0.64476 -0.48094 0.00000 39 2PX 0.00000 0.02062 -0.03973 0.03965 0.00000 40 2PY 0.00000 0.31054 0.04636 -0.01853 0.00000 41 2PZ -0.33427 0.00000 0.00000 0.00000 0.08852 42 3S 0.00000 3.63072 6.01723 4.92664 0.00000 43 3PX 0.00000 0.03569 -0.93385 0.24826 0.00000 44 3PY 0.00000 -2.36066 -4.62172 -4.55716 0.00000 45 3PZ 2.52246 0.00000 0.00000 0.00000 2.63072 46 4XX 0.00000 0.13733 0.19069 0.21650 0.00000 47 4YY 0.00000 -0.40830 -0.09041 -0.08551 0.00000 48 4ZZ 0.00000 0.34455 -0.01503 -0.03271 0.00000 49 4XY 0.00000 0.04429 -0.22997 0.11887 0.00000 50 4XZ -0.02663 0.00000 0.00000 0.00000 -0.02211 51 4YZ -0.40038 0.00000 0.00000 0.00000 -0.14096 52 7 C 1S -0.01541 0.03113 0.04646 0.03710 -0.00716 53 2S -0.05792 0.20131 0.77546 0.70580 0.27195 54 2PX 0.00769 0.00396 -0.03069 0.02373 0.01120 55 2PY 0.22879 -0.04668 -0.02358 -0.08925 -0.12430 56 2PZ 0.17002 0.03066 0.06246 0.03550 0.19816 57 3S 1.82991 -3.22631 -6.59868 -6.17106 0.91727 58 3PX 0.02751 -0.03316 0.35615 -0.14721 0.00830 59 3PY 0.30675 0.78958 2.01295 2.45151 1.25841 60 3PZ 0.38045 -1.72812 -3.70119 -3.39662 0.51505 61 4XX 0.04361 0.04017 -0.00190 -0.06955 0.13172 62 4YY 0.17095 0.09212 -0.01038 0.01513 -0.06368 63 4ZZ -0.18728 -0.20371 -0.04995 -0.01523 -0.00350 64 4XY 0.00631 -0.00205 0.05166 -0.03435 -0.02262 65 4XZ -0.01034 -0.07634 0.32594 -0.25393 -0.01991 66 4YZ -0.20828 0.30964 -0.00479 -0.07668 0.15700 67 8 C 1S 0.00550 -0.01382 -0.04573 -0.04950 0.00485 68 2S 0.14506 -0.47240 -0.74453 -0.71428 -0.08213 69 2PX -0.00504 -0.00335 0.01868 -0.02143 -0.00662 70 2PY -0.10804 -0.04730 -0.06107 -0.09031 0.07041 71 2PZ 0.08787 -0.00443 -0.04612 -0.05914 -0.10186 72 3S -0.28133 3.03737 6.69682 6.65986 0.34556 73 3PX -0.00656 0.06126 0.03749 0.16706 0.04243 74 3PY -0.04934 1.03288 2.05296 2.12242 0.34291 75 3PZ -0.52607 1.89469 3.62229 3.15688 -0.11630 76 4XX -0.02391 0.02807 0.01212 -0.07623 0.04632 77 4YY 0.18965 0.08786 0.00961 -0.00318 -0.25722 78 4ZZ -0.16264 -0.10320 0.06353 0.15042 0.17315 79 4XY 0.01623 0.01257 -0.09440 0.06659 0.00888 80 4XZ 0.01509 -0.01649 0.03250 -0.01679 0.00181 81 4YZ 0.18324 -0.20226 0.06161 0.18986 -0.18006 82 9 C 1S 0.00000 0.02978 0.04570 0.03337 0.00000 83 2S 0.00000 0.19011 0.74272 0.69320 0.00000 84 2PX 0.00000 0.00062 -0.00445 0.00787 0.00000 85 2PY 0.00000 -0.01272 0.01514 -0.00439 0.00000 86 2PZ -0.23670 0.00000 0.00000 0.00000 0.16798 87 3S 0.00000 -3.18218 -6.62163 -5.82960 0.00000 88 3PX 0.00000 -0.08358 -0.20728 -0.18541 0.00000 89 3PY 0.00000 -1.92739 -4.33333 -4.07672 0.00000 90 3PZ 0.19511 0.00000 0.00000 0.00000 -0.64664 91 4XX 0.00000 -0.03089 -0.10293 -0.18652 0.00000 92 4YY 0.00000 -0.19232 0.08293 0.24408 0.00000 93 4ZZ 0.00000 0.17048 -0.04502 -0.11974 0.00000 94 4XY 0.00000 0.01287 -0.11074 0.10950 0.00000 95 4XZ 0.00760 0.00000 0.00000 0.00000 -0.02332 96 4YZ 0.24186 0.00000 0.00000 0.00000 -0.35460 97 10 C 1S -0.00550 -0.01382 -0.04573 -0.04950 -0.00485 98 2S -0.14506 -0.47240 -0.74453 -0.71428 0.08213 99 2PX 0.00504 -0.00335 0.01868 -0.02143 0.00662 100 2PY 0.10804 -0.04730 -0.06107 -0.09031 -0.07041 101 2PZ 0.08787 0.00443 0.04612 0.05914 -0.10186 102 3S 0.28133 3.03737 6.69682 6.65986 -0.34556 103 3PX 0.00656 0.06126 0.03749 0.16706 -0.04243 104 3PY 0.04934 1.03288 2.05296 2.12242 -0.34291 105 3PZ -0.52607 -1.89469 -3.62229 -3.15688 -0.11630 106 4XX 0.02391 0.02807 0.01212 -0.07623 -0.04632 107 4YY -0.18965 0.08786 0.00961 -0.00318 0.25722 108 4ZZ 0.16264 -0.10320 0.06353 0.15042 -0.17315 109 4XY -0.01623 0.01257 -0.09440 0.06659 -0.00888 110 4XZ 0.01509 0.01649 -0.03250 0.01679 0.00181 111 4YZ 0.18324 0.20226 -0.06161 -0.18986 -0.18006 112 11 C 1S 0.01541 0.03113 0.04646 0.03710 0.00716 113 2S 0.05792 0.20131 0.77546 0.70580 -0.27195 114 2PX -0.00769 0.00396 -0.03069 0.02373 -0.01120 115 2PY -0.22879 -0.04668 -0.02358 -0.08925 0.12430 116 2PZ 0.17002 -0.03066 -0.06246 -0.03550 0.19816 117 3S -1.82991 -3.22631 -6.59868 -6.17106 -0.91727 118 3PX -0.02751 -0.03316 0.35615 -0.14721 -0.00830 119 3PY -0.30675 0.78958 2.01295 2.45151 -1.25841 120 3PZ 0.38045 1.72812 3.70119 3.39662 0.51505 121 4XX -0.04361 0.04017 -0.00190 -0.06955 -0.13172 122 4YY -0.17095 0.09212 -0.01038 0.01513 0.06368 123 4ZZ 0.18728 -0.20371 -0.04995 -0.01523 0.00350 124 4XY -0.00631 -0.00205 0.05166 -0.03435 0.02262 125 4XZ -0.01034 0.07634 -0.32594 0.25393 -0.01991 126 4YZ -0.20828 -0.30964 0.00479 0.07668 0.15700 127 12 H 1S 0.07253 0.24575 -0.25101 -0.35953 -0.02492 128 2S 0.14473 -0.58877 -0.96945 -0.94879 -0.02222 129 13 H 1S 0.12657 0.35690 0.20370 0.00492 -0.02836 130 2S 0.11987 0.48406 0.91972 0.82037 0.00703 131 14 H 1S 0.00000 0.03370 -0.38369 -0.53130 0.00000 132 2S 0.00000 -0.44207 -0.96415 -0.90163 0.00000 133 15 H 1S -0.12657 0.35690 0.20370 0.00492 0.02836 134 2S -0.11987 0.48406 0.91972 0.82037 -0.00703 135 16 H 1S -0.07253 0.24575 -0.25101 -0.35953 0.02492 136 2S -0.14473 -0.58877 -0.96945 -0.94879 0.02222 137 17 C 1S -0.02144 -0.00370 -0.02098 0.01133 0.01320 138 2S -0.15553 -0.13127 -0.03540 0.14422 -0.00041 139 2PX 0.01216 -0.00411 0.03716 -0.01660 -0.01146 140 2PY 0.01512 0.07151 -0.06388 -0.03035 0.03999 141 2PZ -0.05002 -0.07300 0.12616 -0.06698 -0.17173 142 3S -0.01082 -0.09415 0.92440 -0.75113 -1.36777 143 3PX -0.12638 -0.08074 -0.14290 0.25818 -0.22736 144 3PY 0.01819 -0.34380 -0.02505 0.21008 0.70178 145 3PZ -0.02781 -0.14204 0.33707 -0.18387 -0.24259 146 4XX -0.02955 0.05701 -0.07025 0.10654 -0.06000 147 4YY -0.10025 0.05408 -0.03992 0.00100 -0.19214 148 4ZZ 0.12367 -0.12291 0.11277 -0.09333 0.27812 149 4XY 0.11355 -0.04094 0.24868 -0.29885 0.27288 150 4XZ 0.01495 -0.02138 -0.14566 0.12344 -0.02676 151 4YZ 0.26441 -0.10188 0.04526 0.13548 0.34543 152 18 H 1S -0.09003 -0.02286 -0.10081 -0.02848 0.08972 153 2S 0.10524 0.01993 0.05866 0.04707 0.17169 154 19 H 1S -0.10056 -0.04533 -0.05092 0.04700 0.05611 155 2S -0.00869 -0.03122 -0.08185 0.20962 0.05527 156 20 H 1S -0.03585 0.04652 -0.09553 0.05707 0.02246 157 2S -0.00087 0.15136 -0.11530 -0.00152 -0.14869 116 117 118 119 120 V V V V V Eigenvalues -- 1.95063 1.95627 1.96772 2.00274 2.04712 1 1 C 1S 0.00399 0.01080 0.01792 -0.00894 0.02312 2 2S 0.00687 -0.08382 -0.29340 0.02750 0.00174 3 2PX 0.02348 0.01020 -0.05040 0.01554 -0.00909 4 2PY 0.01930 0.08274 0.18952 -0.00924 0.07580 5 2PZ 0.06515 0.11517 0.32202 -0.09355 0.17822 6 3S -0.27703 -0.41254 -1.26362 0.50730 -0.99329 7 3PX 0.48206 0.00615 -0.35206 0.08172 -0.18516 8 3PY 0.05759 -0.19291 0.16964 -0.24405 -0.14290 9 3PZ 0.11046 0.16527 0.21052 -0.07330 0.18229 10 4XX -0.07401 -0.09840 -0.04173 0.00033 -0.13724 11 4YY -0.02925 0.04678 -0.27368 0.10829 0.03742 12 4ZZ 0.09288 0.03211 0.28150 -0.10662 0.05989 13 4XY -0.50129 -0.10931 0.19510 -0.05510 0.02572 14 4XZ 0.00369 0.06594 -0.00281 -0.00617 0.02366 15 4YZ -0.18341 0.15118 0.19920 -0.05599 0.40568 16 2 H 1S -0.23131 -0.00008 0.17460 -0.07299 0.19637 17 2S -0.05633 -0.02246 0.12292 -0.01751 0.10270 18 3 H 1S 0.07043 0.07542 0.30718 -0.09829 0.17531 19 2S -0.00217 0.12248 0.00923 0.09112 0.16189 20 4 H 1S 0.21885 0.13715 0.01511 -0.04673 0.16384 21 2S 0.17578 -0.03828 -0.03716 0.00752 -0.03985 22 5 N 1S -0.02979 0.00125 0.00000 0.00000 0.00019 23 2S -0.50528 -0.10255 0.00000 0.00000 -0.76661 24 2PX 0.08520 0.01035 0.00000 0.00000 0.03717 25 2PY 0.05061 -0.33852 0.00000 0.00000 -0.26405 26 2PZ 0.00000 0.00000 -0.59258 0.16812 0.00000 27 3S 1.90091 -0.22467 0.00000 0.00000 2.12313 28 3PX -0.55169 -0.00821 0.00000 0.00000 -0.02960 29 3PY -0.61564 1.11554 0.00000 0.00000 1.00459 30 3PZ 0.00000 0.00000 2.72974 -0.98439 0.00000 31 4XX 0.01613 -0.08456 0.00000 0.00000 -0.28957 32 4YY 0.01044 -0.14157 0.00000 0.00000 -0.15223 33 4ZZ -0.12599 0.24712 0.00000 0.00000 0.29617 34 4XY -0.47876 -0.23470 0.00000 0.00000 -0.01890 35 4XZ 0.00000 0.00000 0.03011 0.01505 0.00000 36 4YZ 0.00000 0.00000 0.44526 -0.09120 0.00000 37 6 C 1S 0.00981 0.02571 0.00000 0.00000 -0.04324 38 2S -0.04122 0.62802 0.00000 0.00000 -0.24008 39 2PX -0.04465 -0.03359 0.00000 0.00000 -0.00649 40 2PY 0.00081 0.06726 0.00000 0.00000 0.16277 41 2PZ 0.00000 0.00000 0.12178 -0.22106 0.00000 42 3S -0.62822 -3.12886 0.00000 0.00000 4.33905 43 3PX -0.24435 -0.02631 0.00000 0.00000 -0.12067 44 3PY -1.11568 2.13998 0.00000 0.00000 -2.65140 45 3PZ 0.00000 0.00000 -2.53194 1.60691 0.00000 46 4XX 0.06495 0.08740 0.00000 0.00000 -0.08940 47 4YY 0.00957 -0.30827 0.00000 0.00000 0.19114 48 4ZZ -0.03569 0.19721 0.00000 0.00000 -0.02106 49 4XY 0.04467 0.01196 0.00000 0.00000 0.06913 50 4XZ 0.00000 0.00000 -0.01407 -0.00150 0.00000 51 4YZ 0.00000 0.00000 -0.17628 0.04742 0.00000 52 7 C 1S 0.00332 -0.01999 0.00537 -0.00944 0.01848 53 2S -0.04565 -0.25305 0.22785 -0.07638 0.29986 54 2PX 0.00345 -0.01273 -0.01254 0.00146 0.00881 55 2PY 0.07341 -0.16380 -0.08848 -0.08695 0.03031 56 2PZ 0.01293 -0.06486 0.04747 -0.15336 -0.03751 57 3S -0.08487 2.76733 -1.67952 0.97010 -3.53038 58 3PX 0.12258 0.08436 -0.00772 0.02083 0.02443 59 3PY 0.09196 -0.68069 -0.39358 0.84454 1.08920 60 3PZ -0.26949 2.01313 -0.93177 0.28303 -2.37866 61 4XX 0.03580 0.11596 0.01707 -0.20696 -0.16512 62 4YY 0.00887 -0.00435 -0.06807 -0.04249 0.05058 63 4ZZ -0.02473 -0.08584 0.07673 0.30278 0.03436 64 4XY 0.02481 0.01342 0.00015 0.00162 0.01105 65 4XZ 0.23615 0.16373 -0.00196 -0.01412 0.02319 66 4YZ -0.01381 0.04871 -0.06701 -0.32300 -0.21916 67 8 C 1S 0.00621 0.01625 -0.00295 -0.00790 -0.01954 68 2S 0.03501 0.35699 -0.14975 -0.19943 -0.36831 69 2PX 0.01659 0.00371 0.00610 -0.00317 0.00166 70 2PY 0.08962 -0.14815 0.06986 0.03221 0.01903 71 2PZ -0.00852 0.05570 -0.13283 -0.20956 -0.04263 72 3S -0.08769 -2.86103 0.44251 0.90409 3.65434 73 3PX -0.01995 -0.06165 -0.01591 0.00154 0.06470 74 3PY -0.09238 -0.68358 -0.19186 -0.17755 1.03123 75 3PZ 0.06785 -2.10000 0.48388 -0.05130 2.12696 76 4XX 0.05868 -0.11877 -0.05933 -0.23142 0.11043 77 4YY 0.05341 -0.09005 -0.11619 -0.11519 0.07102 78 4ZZ -0.11896 0.19565 0.18473 0.37089 -0.13091 79 4XY -0.07626 -0.04674 -0.00552 0.01650 -0.01808 80 4XZ 0.02556 0.03586 0.00239 0.01993 0.01386 81 4YZ -0.10726 0.22321 0.03655 0.31732 0.09330 82 9 C 1S 0.00407 -0.02805 0.00000 0.00000 0.02833 83 2S 0.01704 -0.37370 0.00000 0.00000 0.68411 84 2PX 0.00179 -0.00976 0.00000 0.00000 0.01000 85 2PY 0.06308 -0.12285 0.00000 0.00000 0.20265 86 2PZ 0.00000 0.00000 0.03419 -0.16936 0.00000 87 3S -0.15323 3.74420 0.00000 0.00000 -4.13561 88 3PX -0.03371 0.06284 0.00000 0.00000 -0.13013 89 3PY 0.18802 1.80359 0.00000 0.00000 -2.44857 90 3PZ 0.00000 0.00000 0.24470 0.40731 0.00000 91 4XX 0.09399 -0.12489 0.00000 0.00000 0.16405 92 4YY -0.23333 0.50695 0.00000 0.00000 -0.23190 93 4ZZ 0.13583 -0.29550 0.00000 0.00000 0.04627 94 4XY -0.12853 -0.03685 0.00000 0.00000 -0.04914 95 4XZ 0.00000 0.00000 -0.00579 -0.00935 0.00000 96 4YZ 0.00000 0.00000 -0.18363 -0.13932 0.00000 97 10 C 1S 0.00621 0.01625 0.00295 0.00790 -0.01954 98 2S 0.03501 0.35699 0.14975 0.19943 -0.36831 99 2PX 0.01659 0.00371 -0.00610 0.00317 0.00166 100 2PY 0.08962 -0.14815 -0.06986 -0.03221 0.01903 101 2PZ 0.00852 -0.05570 -0.13283 -0.20956 0.04263 102 3S -0.08769 -2.86103 -0.44251 -0.90409 3.65434 103 3PX -0.01995 -0.06165 0.01591 -0.00154 0.06470 104 3PY -0.09238 -0.68358 0.19186 0.17755 1.03123 105 3PZ -0.06785 2.10000 0.48388 -0.05130 -2.12696 106 4XX 0.05868 -0.11877 0.05933 0.23142 0.11043 107 4YY 0.05341 -0.09005 0.11619 0.11519 0.07102 108 4ZZ -0.11896 0.19565 -0.18473 -0.37089 -0.13091 109 4XY -0.07626 -0.04674 0.00552 -0.01650 -0.01808 110 4XZ -0.02556 -0.03586 0.00239 0.01993 -0.01386 111 4YZ 0.10726 -0.22321 0.03655 0.31732 -0.09330 112 11 C 1S 0.00332 -0.01999 -0.00537 0.00944 0.01848 113 2S -0.04565 -0.25305 -0.22785 0.07638 0.29986 114 2PX 0.00345 -0.01273 0.01254 -0.00146 0.00881 115 2PY 0.07341 -0.16380 0.08848 0.08695 0.03031 116 2PZ -0.01293 0.06486 0.04747 -0.15336 0.03751 117 3S -0.08487 2.76733 1.67952 -0.97010 -3.53038 118 3PX 0.12258 0.08436 0.00772 -0.02083 0.02443 119 3PY 0.09196 -0.68069 0.39358 -0.84454 1.08920 120 3PZ 0.26949 -2.01313 -0.93177 0.28303 2.37866 121 4XX 0.03580 0.11596 -0.01707 0.20696 -0.16512 122 4YY 0.00887 -0.00435 0.06807 0.04249 0.05058 123 4ZZ -0.02473 -0.08584 -0.07673 -0.30278 0.03436 124 4XY 0.02481 0.01342 -0.00015 -0.00162 0.01105 125 4XZ -0.23615 -0.16373 -0.00196 -0.01412 -0.02319 126 4YZ 0.01381 -0.04871 -0.06701 -0.32300 0.21916 127 12 H 1S -0.03869 0.27179 0.05561 0.48828 -0.38409 128 2S -0.07995 0.45059 0.15037 -0.09587 -0.59885 129 13 H 1S 0.13470 -0.42579 0.09763 0.47548 0.16833 130 2S -0.01958 -0.45843 -0.09010 -0.00669 0.51578 131 14 H 1S 0.24526 -0.34900 0.00000 0.00000 0.05539 132 2S 0.03195 0.44887 0.00000 0.00000 -0.58215 133 15 H 1S 0.13470 -0.42579 -0.09763 -0.47548 0.16833 134 2S -0.01958 -0.45843 0.09010 0.00669 0.51578 135 16 H 1S -0.03869 0.27179 -0.05561 -0.48828 -0.38409 136 2S -0.07995 0.45059 -0.15037 0.09587 -0.59885 137 17 C 1S 0.00399 0.01080 -0.01792 0.00894 0.02312 138 2S 0.00687 -0.08382 0.29340 -0.02750 0.00174 139 2PX 0.02348 0.01020 0.05040 -0.01554 -0.00909 140 2PY 0.01930 0.08274 -0.18952 0.00924 0.07580 141 2PZ -0.06515 -0.11517 0.32202 -0.09355 -0.17822 142 3S -0.27703 -0.41254 1.26362 -0.50730 -0.99329 143 3PX 0.48206 0.00615 0.35206 -0.08172 -0.18516 144 3PY 0.05759 -0.19291 -0.16964 0.24405 -0.14290 145 3PZ -0.11046 -0.16527 0.21052 -0.07330 -0.18229 146 4XX -0.07401 -0.09840 0.04173 -0.00033 -0.13724 147 4YY -0.02925 0.04678 0.27368 -0.10829 0.03742 148 4ZZ 0.09288 0.03211 -0.28150 0.10662 0.05989 149 4XY -0.50129 -0.10931 -0.19510 0.05510 0.02572 150 4XZ -0.00369 -0.06594 -0.00281 -0.00617 -0.02366 151 4YZ 0.18341 -0.15118 0.19920 -0.05599 -0.40568 152 18 H 1S -0.23131 -0.00008 -0.17460 0.07299 0.19637 153 2S -0.05633 -0.02246 -0.12292 0.01751 0.10270 154 19 H 1S 0.21885 0.13715 -0.01511 0.04673 0.16384 155 2S 0.17578 -0.03828 0.03716 -0.00752 -0.03985 156 20 H 1S 0.07043 0.07542 -0.30718 0.09829 0.17531 157 2S -0.00217 0.12248 -0.00923 -0.09112 0.16189 121 122 123 124 125 V V V V V Eigenvalues -- 2.07121 2.10315 2.14864 2.15205 2.15461 1 1 C 1S 0.01605 0.00617 -0.00358 0.01432 0.00424 2 2S 0.09164 0.21609 -0.09194 0.03372 -0.04529 3 2PX -0.00032 -0.03963 -0.01123 0.02077 -0.00482 4 2PY -0.03940 -0.05430 -0.05626 0.00808 -0.00143 5 2PZ 0.08570 -0.07653 0.02898 0.03534 0.00804 6 3S -0.66976 -0.18607 -0.02620 -0.50128 -0.04718 7 3PX -0.05665 -0.35711 -0.25201 0.07659 -0.05908 8 3PY 0.03568 0.06539 -0.50437 0.50237 -0.10008 9 3PZ 0.23918 0.15266 0.44615 0.05181 0.04748 10 4XX 0.16197 0.32589 0.56658 -0.18483 0.00671 11 4YY -0.04360 -0.08038 -0.14537 0.14958 0.04790 12 4ZZ -0.10795 -0.24354 -0.37157 0.08962 -0.03180 13 4XY -0.07856 0.40582 -0.09610 0.00371 -0.00734 14 4XZ 0.09555 -0.04581 0.06925 0.09633 -0.02072 15 4YZ 0.15166 -0.03181 0.14415 -0.20201 0.19921 16 2 H 1S 0.00010 0.15639 -0.16446 0.02010 0.06511 17 2S 0.03321 0.07531 -0.03911 0.01326 -0.05341 18 3 H 1S 0.14605 0.03021 0.23320 -0.17497 0.02799 19 2S 0.04843 0.00053 0.17522 -0.10460 0.03631 20 4 H 1S 0.04198 -0.31738 -0.31412 0.23988 -0.00020 21 2S -0.00351 -0.04445 -0.15331 -0.00737 -0.06269 22 5 N 1S 0.00020 0.00000 0.02292 0.00000 0.03065 23 2S -0.26175 0.00000 0.88665 0.00000 0.10043 24 2PX 0.01629 0.00000 -0.07973 0.00000 0.00585 25 2PY 0.01614 0.00000 -0.09055 0.00000 -0.06146 26 2PZ 0.00000 0.25241 0.00000 -0.02019 0.00000 27 3S 0.82888 0.00000 -3.65212 0.00000 -1.47085 28 3PX -0.07039 0.00000 0.23957 0.00000 0.07011 29 3PY 0.78384 0.00000 2.54404 0.00000 0.90460 30 3PZ 0.00000 -0.30158 0.00000 0.70879 0.00000 31 4XX -0.09663 0.00000 -0.04001 0.00000 -0.04100 32 4YY 0.03990 0.00000 0.08015 0.00000 0.03910 33 4ZZ -0.01003 0.00000 -0.04727 0.00000 0.02860 34 4XY -0.04164 0.00000 -0.04741 0.00000 0.00020 35 4XZ 0.00000 0.51275 0.00000 -0.10678 0.00000 36 4YZ 0.00000 0.01675 0.00000 -0.08720 0.00000 37 6 C 1S -0.02003 0.00000 -0.01082 0.00000 0.03540 38 2S -0.70467 0.00000 0.21124 0.00000 0.62994 39 2PX 0.01220 0.00000 -0.03917 0.00000 -0.02009 40 2PY 0.31284 0.00000 -0.03302 0.00000 -0.17035 41 2PZ 0.00000 -0.11324 0.00000 -0.00863 0.00000 42 3S 2.65950 0.00000 1.50743 0.00000 -1.05212 43 3PX -0.06239 0.00000 0.14799 0.00000 0.13908 44 3PY -1.09812 0.00000 3.85673 0.00000 2.33772 45 3PZ 0.00000 0.78284 0.00000 -0.33402 0.00000 46 4XX -0.27506 0.00000 -0.12471 0.00000 0.43424 47 4YY 0.28734 0.00000 0.11316 0.00000 0.10079 48 4ZZ -0.10283 0.00000 -0.04427 0.00000 -0.50556 49 4XY 0.08447 0.00000 0.27324 0.00000 0.03863 50 4XZ 0.00000 0.27599 0.00000 0.06126 0.00000 51 4YZ 0.00000 -0.12358 0.00000 -0.33409 0.00000 52 7 C 1S 0.00563 0.00001 -0.01684 -0.01565 0.00678 53 2S 0.37421 0.10284 -0.21619 -0.03011 0.16985 54 2PX -0.00314 0.03592 0.01044 -0.00110 0.01528 55 2PY -0.19282 0.00357 0.10668 0.12591 0.20222 56 2PZ 0.05874 0.05719 -0.00068 0.14225 0.20981 57 3S -1.94171 0.38792 1.84577 0.00007 0.71264 58 3PX 0.04143 0.10831 0.02174 0.07632 0.00698 59 3PY 0.94000 0.06497 -1.39425 -0.66865 -0.14389 60 3PZ -0.98649 0.19061 0.84656 -0.20311 0.57151 61 4XX -0.03354 0.11300 -0.16003 -0.10279 0.21766 62 4YY -0.25643 0.00437 0.09804 0.37453 -0.14882 63 4ZZ 0.29146 -0.09370 0.02978 -0.27403 -0.02631 64 4XY -0.00746 -0.07886 0.03615 -0.03822 -0.02674 65 4XZ 0.05289 0.25383 0.15174 0.08906 0.02523 66 4YZ 0.24635 -0.02711 -0.10560 0.07954 -0.11400 67 8 C 1S -0.01439 0.00474 0.00116 -0.01791 -0.01627 68 2S 0.00742 0.02398 -0.02734 -0.51932 -0.20310 69 2PX 0.00638 0.00295 0.00807 -0.00912 0.00789 70 2PY 0.10174 0.01114 -0.12282 -0.20723 0.17018 71 2PZ 0.08937 -0.02290 -0.01950 -0.19022 -0.20312 72 3S 1.77049 -0.16533 -1.40424 0.30263 -0.56460 73 3PX 0.02812 -0.08514 0.00609 -0.07964 0.00738 74 3PY 0.34701 -0.05819 -0.44329 -0.03939 0.06060 75 3PZ 1.00927 -0.17286 -0.22126 0.66146 -0.27300 76 4XX 0.12154 0.00070 -0.07330 -0.38702 -0.29620 77 4YY -0.30015 -0.04661 0.10382 0.08093 0.13564 78 4ZZ 0.25318 0.03224 -0.06600 0.17340 0.08623 79 4XY -0.03994 -0.17095 -0.05854 -0.06939 -0.00355 80 4XZ 0.00688 -0.10466 0.13074 -0.07409 0.01747 81 4YZ -0.25965 0.01002 0.11345 -0.10911 -0.16056 82 9 C 1S 0.01554 0.00000 -0.00319 0.00000 -0.04263 83 2S -0.17504 0.00000 0.07756 0.00000 -0.64670 84 2PX -0.01218 0.00000 -0.01463 0.00000 -0.01403 85 2PY -0.26392 0.00000 0.07691 0.00000 -0.21004 86 2PZ 0.00000 -0.02431 0.00000 0.22661 0.00000 87 3S -1.54781 0.00000 0.38716 0.00000 1.61341 88 3PX -0.06564 0.00000 -0.07970 0.00000 0.03192 89 3PY -0.95661 0.00000 0.31979 0.00000 1.15469 90 3PZ 0.00000 -0.11975 0.00000 0.05842 0.00000 91 4XX -0.15174 0.00000 0.07783 0.00000 -0.55056 92 4YY 0.16293 0.00000 -0.01106 0.00000 -0.00667 93 4ZZ -0.14022 0.00000 -0.02226 0.00000 0.44743 94 4XY -0.02060 0.00000 -0.20430 0.00000 -0.00979 95 4XZ 0.00000 -0.01588 0.00000 -0.06808 0.00000 96 4YZ 0.00000 -0.08723 0.00000 -0.33851 0.00000 97 10 C 1S -0.01439 -0.00474 0.00116 0.01791 -0.01627 98 2S 0.00742 -0.02398 -0.02734 0.51932 -0.20310 99 2PX 0.00638 -0.00295 0.00807 0.00912 0.00789 100 2PY 0.10174 -0.01114 -0.12282 0.20723 0.17018 101 2PZ -0.08937 -0.02290 0.01950 -0.19022 0.20312 102 3S 1.77049 0.16533 -1.40424 -0.30263 -0.56460 103 3PX 0.02812 0.08514 0.00609 0.07964 0.00738 104 3PY 0.34701 0.05819 -0.44329 0.03939 0.06060 105 3PZ -1.00927 -0.17286 0.22126 0.66146 0.27300 106 4XX 0.12154 -0.00070 -0.07330 0.38702 -0.29620 107 4YY -0.30015 0.04661 0.10382 -0.08093 0.13564 108 4ZZ 0.25318 -0.03224 -0.06600 -0.17340 0.08623 109 4XY -0.03994 0.17095 -0.05854 0.06939 -0.00355 110 4XZ -0.00688 -0.10466 -0.13074 -0.07409 -0.01747 111 4YZ 0.25965 0.01002 -0.11345 -0.10911 0.16056 112 11 C 1S 0.00563 -0.00001 -0.01684 0.01565 0.00678 113 2S 0.37421 -0.10284 -0.21619 0.03011 0.16985 114 2PX -0.00314 -0.03592 0.01044 0.00110 0.01528 115 2PY -0.19282 -0.00357 0.10668 -0.12591 0.20222 116 2PZ -0.05874 0.05719 0.00068 0.14225 -0.20981 117 3S -1.94171 -0.38792 1.84577 -0.00007 0.71264 118 3PX 0.04143 -0.10831 0.02174 -0.07632 0.00698 119 3PY 0.94000 -0.06497 -1.39425 0.66865 -0.14389 120 3PZ 0.98649 0.19061 -0.84656 -0.20311 -0.57151 121 4XX -0.03354 -0.11300 -0.16003 0.10279 0.21766 122 4YY -0.25643 -0.00437 0.09804 -0.37453 -0.14882 123 4ZZ 0.29146 0.09370 0.02978 0.27403 -0.02631 124 4XY -0.00746 0.07886 0.03615 0.03822 -0.02674 125 4XZ -0.05289 0.25383 -0.15174 0.08906 -0.02523 126 4YZ -0.24635 -0.02711 0.10560 0.07954 0.11400 127 12 H 1S -0.09662 -0.04266 0.06208 -0.22632 0.02731 128 2S -0.25061 -0.05158 0.20805 0.13279 0.15531 129 13 H 1S 0.13879 0.03386 -0.03131 0.01859 0.00385 130 2S 0.22792 0.05813 -0.01511 -0.17392 -0.01411 131 14 H 1S -0.22699 0.00000 0.06056 0.00000 0.06551 132 2S -0.20919 0.00000 0.06554 0.00000 0.30138 133 15 H 1S 0.13879 -0.03386 -0.03131 -0.01859 0.00385 134 2S 0.22792 -0.05813 -0.01511 0.17392 -0.01411 135 16 H 1S -0.09662 0.04266 0.06208 0.22632 0.02731 136 2S -0.25061 0.05158 0.20805 -0.13279 0.15531 137 17 C 1S 0.01605 -0.00617 -0.00358 -0.01432 0.00424 138 2S 0.09164 -0.21609 -0.09194 -0.03372 -0.04529 139 2PX -0.00032 0.03963 -0.01123 -0.02077 -0.00482 140 2PY -0.03940 0.05430 -0.05626 -0.00808 -0.00143 141 2PZ -0.08570 -0.07653 -0.02898 0.03534 -0.00804 142 3S -0.66976 0.18607 -0.02620 0.50128 -0.04718 143 3PX -0.05665 0.35711 -0.25201 -0.07659 -0.05908 144 3PY 0.03568 -0.06539 -0.50437 -0.50237 -0.10008 145 3PZ -0.23918 0.15266 -0.44615 0.05181 -0.04748 146 4XX 0.16197 -0.32589 0.56658 0.18483 0.00671 147 4YY -0.04360 0.08038 -0.14537 -0.14958 0.04790 148 4ZZ -0.10795 0.24354 -0.37157 -0.08962 -0.03180 149 4XY -0.07856 -0.40582 -0.09610 -0.00371 -0.00734 150 4XZ -0.09555 -0.04581 -0.06925 0.09633 0.02072 151 4YZ -0.15166 -0.03181 -0.14415 -0.20201 -0.19921 152 18 H 1S 0.00010 -0.15639 -0.16446 -0.02010 0.06511 153 2S 0.03321 -0.07531 -0.03911 -0.01326 -0.05341 154 19 H 1S 0.04198 0.31738 -0.31412 -0.23988 -0.00020 155 2S -0.00351 0.04445 -0.15331 0.00737 -0.06269 156 20 H 1S 0.14605 -0.03021 0.23320 0.17497 0.02799 157 2S 0.04843 -0.00053 0.17522 0.10460 0.03631 126 127 128 129 130 V V V V V Eigenvalues -- 2.16282 2.20550 2.21032 2.26277 2.27770 1 1 C 1S -0.00819 -0.01289 0.00728 -0.00766 0.01881 2 2S -0.13622 -0.04115 0.05261 0.02456 0.13540 3 2PX 0.03552 -0.03343 -0.06296 0.05433 0.05412 4 2PY 0.01295 -0.02389 0.03762 -0.06090 0.02915 5 2PZ 0.00736 -0.09658 0.00451 -0.10064 0.06932 6 3S 0.42388 0.81191 -0.17572 0.79712 -0.80645 7 3PX 0.14526 -0.10884 0.00558 0.13672 0.02299 8 3PY -0.23341 -0.32942 0.33054 -0.61248 0.26173 9 3PZ -0.14757 -0.38002 -0.15769 -0.06176 0.31544 10 4XX -0.14187 -0.01917 -0.02620 0.06671 -0.23264 11 4YY 0.02423 0.07973 0.02318 -0.20723 0.55650 12 4ZZ 0.11864 -0.08873 -0.00274 0.13406 -0.30526 13 4XY -0.20682 0.09055 0.16089 -0.16384 -0.03716 14 4XZ 0.08331 -0.44832 -0.47310 0.38355 0.40180 15 4YZ 0.10004 0.29366 -0.09916 0.17125 -0.14510 16 2 H 1S -0.13870 0.29853 0.34945 -0.38892 -0.05969 17 2S -0.00088 -0.05621 -0.02491 0.03086 0.07330 18 3 H 1S 0.01734 -0.05720 -0.09663 0.22095 -0.32091 19 2S 0.04014 0.08955 -0.08530 0.09119 0.10838 20 4 H 1S 0.13808 -0.26362 -0.15428 0.05559 0.37708 21 2S -0.05347 0.00863 0.15686 -0.09643 -0.08853 22 5 N 1S 0.00000 0.00000 -0.03084 0.00000 -0.01923 23 2S 0.00000 0.00000 -0.57361 0.00000 0.11892 24 2PX 0.00000 0.00000 -0.02537 0.00000 0.02367 25 2PY 0.00000 0.00000 0.06824 0.00000 0.02245 26 2PZ -0.09296 -0.05053 0.00000 0.10554 0.00000 27 3S 0.00000 0.00000 2.67498 0.00000 -0.16492 28 3PX 0.00000 0.00000 -0.29947 0.00000 -0.10003 29 3PY 0.00000 0.00000 -1.39587 0.00000 1.36448 30 3PZ -0.33960 -1.34521 0.00000 -1.57136 0.00000 31 4XX 0.00000 0.00000 0.01801 0.00000 -0.05621 32 4YY 0.00000 0.00000 -0.03484 0.00000 -0.05629 33 4ZZ 0.00000 0.00000 0.00564 0.00000 0.08242 34 4XY 0.00000 0.00000 0.14354 0.00000 0.13562 35 4XZ -0.14302 0.06051 0.00000 0.27212 0.00000 36 4YZ 0.01000 0.04920 0.00000 0.05095 0.00000 37 6 C 1S 0.00000 0.00000 0.00293 0.00000 -0.01186 38 2S 0.00000 0.00000 -0.15350 0.00000 0.05070 39 2PX 0.00000 0.00000 -0.02940 0.00000 0.03495 40 2PY 0.00000 0.00000 -0.01108 0.00000 0.03972 41 2PZ 0.06052 0.21869 0.00000 0.09038 0.00000 42 3S 0.00000 0.00000 -0.80980 0.00000 0.57730 43 3PX 0.00000 0.00000 -0.09105 0.00000 0.21374 44 3PY 0.00000 0.00000 -2.45859 0.00000 1.37266 45 3PZ 0.05254 2.02760 0.00000 2.37866 0.00000 46 4XX 0.00000 0.00000 0.08045 0.00000 -0.09330 47 4YY 0.00000 0.00000 -0.13678 0.00000 0.08674 48 4ZZ 0.00000 0.00000 0.09097 0.00000 -0.04332 49 4XY 0.00000 0.00000 0.42812 0.00000 0.04233 50 4XZ 0.26471 -0.03005 0.00000 0.40609 0.00000 51 4YZ 0.11008 0.15779 0.00000 0.08444 0.00000 52 7 C 1S 0.00174 -0.03065 0.00950 -0.02116 -0.00755 53 2S -0.04040 -0.49476 0.07840 -0.29994 -0.04409 54 2PX 0.02352 0.02528 0.02077 0.04608 0.00525 55 2PY -0.03906 0.17127 -0.08505 0.08417 0.01097 56 2PZ -0.05372 -0.09651 -0.02941 -0.06219 0.00030 57 3S -0.00371 1.63110 -1.14193 1.40613 0.37799 58 3PX 0.25865 -0.00984 -0.00224 0.06644 -0.16337 59 3PY 0.25334 0.68861 0.87871 1.03716 -0.09245 60 3PZ 0.05149 1.04436 -0.56332 1.03786 0.30707 61 4XX -0.06199 -0.38091 0.07578 -0.19076 -0.06115 62 4YY -0.06184 0.10952 -0.01865 0.01158 -0.03740 63 4ZZ 0.11478 0.19711 -0.04519 0.12812 0.06792 64 4XY -0.35874 -0.02682 0.09390 0.21896 0.12576 65 4XZ 0.29931 -0.00648 0.15153 0.18410 -0.09128 66 4YZ -0.01819 0.15631 0.03158 0.07754 -0.03812 67 8 C 1S 0.00261 -0.02468 0.00052 -0.01703 -0.00460 68 2S 0.11483 -0.15751 0.00492 -0.07417 -0.03769 69 2PX -0.03645 -0.02126 0.02103 0.05524 0.01503 70 2PY 0.04621 -0.10367 0.04092 -0.04230 0.00703 71 2PZ 0.05545 0.05017 0.01702 0.03880 -0.02194 72 3S 0.02957 0.52612 0.93435 0.56206 -0.04145 73 3PX -0.24884 0.02205 0.20932 0.09397 0.22146 74 3PY 0.08464 0.32513 0.30261 0.41259 0.00275 75 3PZ -0.11335 0.00939 0.14464 -0.21834 0.00886 76 4XX 0.06161 -0.28131 0.05226 -0.17785 -0.02409 77 4YY 0.02485 0.25945 -0.04296 0.15989 0.02015 78 4ZZ -0.04807 -0.02123 0.01095 -0.00907 -0.00459 79 4XY -0.33863 0.02891 -0.02579 -0.03964 0.09217 80 4XZ -0.33002 -0.04349 0.33305 0.19786 0.28206 81 4YZ 0.03733 -0.14904 -0.04382 -0.10902 0.00267 82 9 C 1S 0.00000 0.00000 0.00357 0.00000 -0.00316 83 2S 0.00000 0.00000 0.03422 0.00000 0.00330 84 2PX 0.00000 0.00000 -0.03202 0.00000 -0.02115 85 2PY 0.00000 0.00000 -0.00307 0.00000 0.00719 86 2PZ -0.04118 0.20088 0.00000 0.12354 0.00000 87 3S 0.00000 0.00000 -0.34646 0.00000 0.02085 88 3PX 0.00000 0.00000 -0.30722 0.00000 -0.25034 89 3PY 0.00000 0.00000 -0.28625 0.00000 0.02974 90 3PZ 0.00099 0.02593 0.00000 -0.15606 0.00000 91 4XX 0.00000 0.00000 -0.04880 0.00000 -0.04935 92 4YY 0.00000 0.00000 0.05071 0.00000 0.00346 93 4ZZ 0.00000 0.00000 -0.01376 0.00000 0.03568 94 4XY 0.00000 0.00000 -0.47766 0.00000 -0.35855 95 4XZ -0.31704 -0.05966 0.00000 0.41885 0.00000 96 4YZ 0.13097 0.13532 0.00000 0.06291 0.00000 97 10 C 1S -0.00261 0.02468 0.00052 0.01703 -0.00460 98 2S -0.11483 0.15751 0.00492 0.07417 -0.03769 99 2PX 0.03645 0.02126 0.02103 -0.05524 0.01503 100 2PY -0.04621 0.10367 0.04092 0.04230 0.00703 101 2PZ 0.05545 0.05017 -0.01702 0.03880 0.02194 102 3S -0.02957 -0.52612 0.93435 -0.56206 -0.04145 103 3PX 0.24884 -0.02205 0.20932 -0.09397 0.22146 104 3PY -0.08464 -0.32513 0.30261 -0.41259 0.00275 105 3PZ -0.11335 0.00939 -0.14464 -0.21834 -0.00886 106 4XX -0.06161 0.28131 0.05226 0.17785 -0.02409 107 4YY -0.02485 -0.25945 -0.04296 -0.15989 0.02015 108 4ZZ 0.04807 0.02123 0.01095 0.00907 -0.00459 109 4XY 0.33863 -0.02891 -0.02579 0.03964 0.09217 110 4XZ -0.33002 -0.04349 -0.33305 0.19786 -0.28206 111 4YZ 0.03733 -0.14904 0.04382 -0.10902 -0.00267 112 11 C 1S -0.00174 0.03065 0.00950 0.02116 -0.00755 113 2S 0.04040 0.49476 0.07840 0.29994 -0.04409 114 2PX -0.02352 -0.02528 0.02077 -0.04608 0.00525 115 2PY 0.03906 -0.17127 -0.08505 -0.08417 0.01097 116 2PZ -0.05372 -0.09651 0.02941 -0.06219 -0.00030 117 3S 0.00371 -1.63110 -1.14193 -1.40613 0.37799 118 3PX -0.25865 0.00984 -0.00224 -0.06644 -0.16337 119 3PY -0.25334 -0.68861 0.87871 -1.03716 -0.09245 120 3PZ 0.05149 1.04436 0.56332 1.03786 -0.30707 121 4XX 0.06199 0.38091 0.07578 0.19076 -0.06115 122 4YY 0.06184 -0.10952 -0.01865 -0.01158 -0.03740 123 4ZZ -0.11478 -0.19711 -0.04519 -0.12812 0.06792 124 4XY 0.35874 0.02682 0.09390 -0.21896 0.12576 125 4XZ 0.29931 -0.00648 -0.15153 0.18410 0.09128 126 4YZ -0.01819 0.15631 -0.03158 0.07754 0.03812 127 12 H 1S 0.08890 0.09337 -0.04629 0.10153 -0.03872 128 2S -0.02426 -0.18516 -0.16310 -0.24474 0.14567 129 13 H 1S -0.01889 -0.03977 0.00438 0.00333 -0.00636 130 2S 0.01987 -0.04846 0.01532 0.01642 0.01749 131 14 H 1S 0.00000 0.00000 -0.03773 0.00000 0.01839 132 2S 0.00000 0.00000 -0.06909 0.00000 0.00112 133 15 H 1S 0.01889 0.03977 0.00438 -0.00333 -0.00636 134 2S -0.01987 0.04846 0.01532 -0.01642 0.01749 135 16 H 1S -0.08890 -0.09337 -0.04629 -0.10153 -0.03872 136 2S 0.02426 0.18516 -0.16310 0.24474 0.14567 137 17 C 1S 0.00819 0.01289 0.00728 0.00766 0.01881 138 2S 0.13622 0.04115 0.05261 -0.02456 0.13540 139 2PX -0.03552 0.03343 -0.06296 -0.05433 0.05412 140 2PY -0.01295 0.02389 0.03762 0.06090 0.02915 141 2PZ 0.00736 -0.09658 -0.00451 -0.10064 -0.06932 142 3S -0.42388 -0.81191 -0.17572 -0.79712 -0.80645 143 3PX -0.14526 0.10884 0.00558 -0.13672 0.02299 144 3PY 0.23341 0.32942 0.33054 0.61248 0.26173 145 3PZ -0.14757 -0.38002 0.15769 -0.06176 -0.31544 146 4XX 0.14187 0.01917 -0.02620 -0.06671 -0.23264 147 4YY -0.02423 -0.07973 0.02318 0.20723 0.55650 148 4ZZ -0.11864 0.08873 -0.00274 -0.13406 -0.30526 149 4XY 0.20682 -0.09055 0.16089 0.16384 -0.03716 150 4XZ 0.08331 -0.44832 0.47310 0.38355 -0.40180 151 4YZ 0.10004 0.29366 0.09916 0.17125 0.14510 152 18 H 1S 0.13870 -0.29853 0.34945 0.38892 -0.05969 153 2S 0.00088 0.05621 -0.02491 -0.03086 0.07330 154 19 H 1S -0.13808 0.26362 -0.15428 -0.05559 0.37708 155 2S 0.05347 -0.00863 0.15686 0.09643 -0.08853 156 20 H 1S -0.01734 0.05720 -0.09663 -0.22095 -0.32091 157 2S -0.04014 -0.08955 -0.08530 -0.09119 0.10838 131 132 133 134 135 V V V V V Eigenvalues -- 2.30126 2.32199 2.33274 2.41962 2.49943 1 1 C 1S 0.00755 0.02107 0.01246 -0.00002 -0.01578 2 2S 0.17282 0.11587 0.03216 -0.01300 0.07261 3 2PX -0.00082 -0.01427 -0.01256 0.00692 0.02200 4 2PY -0.03444 0.03983 0.02851 0.00096 -0.11207 5 2PZ -0.02778 0.08338 0.05337 -0.02116 -0.15705 6 3S -0.12228 -0.81321 -0.44329 0.21010 0.46194 7 3PX 0.02988 -0.05925 -0.05960 0.00084 0.06268 8 3PY -0.34945 0.32086 0.11976 0.05611 0.04287 9 3PZ 0.35821 0.25731 0.17544 -0.14988 -0.11536 10 4XX 0.45189 -0.03845 0.03405 -0.33235 -0.14774 11 4YY -0.47745 0.41943 0.20443 0.35162 0.05957 12 4ZZ -0.00340 -0.36264 -0.21462 -0.01194 0.06304 13 4XY -0.12574 0.08631 0.04069 0.16896 -0.03675 14 4XZ 0.18125 -0.09417 -0.09218 0.36916 -0.17906 15 4YZ -0.03182 -0.12581 -0.04909 0.01120 0.15297 16 2 H 1S -0.31292 0.22451 0.13490 -0.03531 0.11365 17 2S 0.02153 -0.00824 -0.01804 0.04847 -0.18029 18 3 H 1S 0.40466 -0.25475 -0.10913 -0.24537 -0.09980 19 2S 0.01170 0.07106 0.06071 0.05864 -0.11589 20 4 H 1S -0.17627 0.06448 -0.00973 0.24449 0.02153 21 2S 0.03550 0.03896 0.00757 -0.10216 -0.08320 22 5 N 1S 0.00000 -0.03299 -0.01940 0.00000 0.08242 23 2S 0.00000 -0.15666 -0.08003 0.00000 0.87895 24 2PX 0.00000 -0.03624 -0.02512 0.00000 0.02968 25 2PY 0.00000 0.03020 -0.00391 0.00000 -0.11005 26 2PZ 0.15935 0.00000 0.00000 0.06411 0.00000 27 3S 0.00000 1.09273 0.58344 0.00000 -4.49556 28 3PX 0.00000 -0.13767 -0.06976 0.00000 0.11771 29 3PY 0.00000 0.71568 0.49697 0.00000 1.47268 30 3PZ -0.43856 0.00000 0.00000 -0.41260 0.00000 31 4XX 0.00000 -0.06594 -0.05674 0.00000 0.64809 32 4YY 0.00000 -0.03730 -0.01131 0.00000 -0.49511 33 4ZZ 0.00000 0.06528 0.03490 0.00000 -0.06150 34 4XY 0.00000 -0.03780 -0.05549 0.00000 -0.13634 35 4XZ 0.03856 0.00000 0.00000 0.59949 0.00000 36 4YZ 0.06435 0.00000 0.00000 0.19286 0.00000 37 6 C 1S 0.00000 -0.00862 -0.00514 0.00000 0.05541 38 2S 0.00000 -0.00375 -0.00539 0.00000 0.75825 39 2PX 0.00000 0.01590 -0.09520 0.00000 0.01908 40 2PY 0.00000 0.03987 0.02768 0.00000 0.37990 41 2PZ -0.08426 0.00000 0.00000 0.19053 0.00000 42 3S 0.00000 0.20396 0.35217 0.00000 -3.44948 43 3PX 0.00000 -0.13085 -0.10131 0.00000 0.34238 44 3PY 0.00000 0.14706 0.04621 0.00000 5.23518 45 3PZ 1.32866 0.00000 0.00000 1.07990 0.00000 46 4XX 0.00000 -0.05451 -0.00358 0.00000 0.24252 47 4YY 0.00000 0.01403 -0.00844 0.00000 -0.00092 48 4ZZ 0.00000 0.00953 -0.00081 0.00000 -0.34441 49 4XY 0.00000 0.26981 0.25914 0.00000 -0.05968 50 4XZ -0.41650 0.00000 0.00000 -0.27652 0.00000 51 4YZ 0.09143 0.00000 0.00000 -0.15921 0.00000 52 7 C 1S -0.00631 -0.00282 -0.00017 -0.02064 -0.05714 53 2S -0.12092 -0.01749 0.01260 -0.11792 -0.38313 54 2PX -0.04235 0.03956 -0.04340 -0.04696 -0.00038 55 2PY 0.06469 -0.03244 -0.00873 0.07367 0.07630 56 2PZ -0.04292 -0.01663 -0.00268 0.05993 0.11296 57 3S 0.48255 -0.16060 -0.21212 1.11547 4.05824 58 3PX -0.01029 0.25731 0.03569 -0.00817 -0.04848 59 3PY 0.64802 0.28269 0.16387 0.24524 -1.02028 60 3PZ 0.56443 0.01117 -0.09101 0.46699 2.49608 61 4XX -0.04317 -0.06816 0.02098 -0.18167 -0.38968 62 4YY 0.05481 0.01412 -0.05288 -0.05615 -0.00538 63 4ZZ -0.05914 0.03358 0.01704 0.25470 0.46445 64 4XY -0.15508 -0.39498 0.44783 0.01249 0.02594 65 4XZ -0.18215 0.19713 0.26140 -0.09424 -0.02005 66 4YZ 0.03538 -0.02516 -0.03190 0.05163 -0.00813 67 8 C 1S -0.01704 -0.00353 -0.00264 0.00377 -0.01428 68 2S -0.13340 -0.03448 -0.03410 0.12503 0.06474 69 2PX -0.05714 -0.04117 0.03793 -0.02781 -0.00577 70 2PY -0.02511 0.01686 0.01421 0.00774 -0.16344 71 2PZ -0.01528 -0.00746 -0.01264 0.07097 0.11249 72 3S 0.58250 0.39010 0.29320 -0.22697 -1.36791 73 3PX -0.03521 -0.27114 -0.05642 -0.02850 -0.02774 74 3PY 0.36296 0.16966 0.11622 -0.10532 -0.82150 75 3PZ -0.07735 0.08751 0.11852 -0.16158 -0.47787 76 4XX -0.18607 -0.03311 0.03130 0.06976 -0.19030 77 4YY 0.11919 0.03332 -0.02868 -0.00717 -0.14645 78 4ZZ 0.02671 0.00139 0.00101 -0.04333 0.29148 79 4XY 0.12999 -0.38552 0.46156 0.17182 0.01201 80 4XZ -0.19415 -0.23041 -0.32739 -0.14874 0.00705 81 4YZ -0.03123 0.01795 0.01728 -0.12750 -0.14704 82 9 C 1S 0.00000 -0.00064 -0.00104 0.00000 0.03835 83 2S 0.00000 0.03163 0.01720 0.00000 -0.03246 84 2PX 0.00000 -0.01689 0.10395 0.00000 -0.00639 85 2PY 0.00000 0.00918 -0.00161 0.00000 -0.12006 86 2PZ 0.09085 0.00000 0.00000 0.06026 0.00000 87 3S 0.00000 -0.16945 -0.17740 0.00000 -0.02978 88 3PX 0.00000 0.23031 0.18174 0.00000 0.00406 89 3PY 0.00000 -0.16538 -0.13437 0.00000 0.22581 90 3PZ -0.13674 0.00000 0.00000 0.03041 0.00000 91 4XX 0.00000 0.00434 -0.00036 0.00000 0.41536 92 4YY 0.00000 -0.03709 -0.03741 0.00000 -0.27078 93 4ZZ 0.00000 0.01928 0.02620 0.00000 -0.16135 94 4XY 0.00000 0.29473 0.33793 0.00000 -0.04403 95 4XZ -0.42293 0.00000 0.00000 -0.32460 0.00000 96 4YZ -0.00457 0.00000 0.00000 0.13113 0.00000 97 10 C 1S 0.01704 -0.00353 -0.00264 -0.00377 -0.01428 98 2S 0.13340 -0.03448 -0.03410 -0.12503 0.06474 99 2PX 0.05714 -0.04117 0.03793 0.02781 -0.00577 100 2PY 0.02511 0.01686 0.01421 -0.00774 -0.16344 101 2PZ -0.01528 0.00746 0.01264 0.07097 -0.11249 102 3S -0.58250 0.39010 0.29320 0.22697 -1.36791 103 3PX 0.03521 -0.27114 -0.05642 0.02850 -0.02774 104 3PY -0.36296 0.16966 0.11622 0.10532 -0.82150 105 3PZ -0.07735 -0.08751 -0.11852 -0.16158 0.47787 106 4XX 0.18607 -0.03311 0.03130 -0.06976 -0.19030 107 4YY -0.11919 0.03332 -0.02868 0.00717 -0.14645 108 4ZZ -0.02671 0.00139 0.00101 0.04333 0.29148 109 4XY -0.12999 -0.38552 0.46156 -0.17182 0.01201 110 4XZ -0.19415 0.23041 0.32739 -0.14874 -0.00705 111 4YZ -0.03123 -0.01795 -0.01728 -0.12750 0.14704 112 11 C 1S 0.00631 -0.00282 -0.00017 0.02064 -0.05714 113 2S 0.12092 -0.01749 0.01260 0.11792 -0.38313 114 2PX 0.04235 0.03956 -0.04340 0.04696 -0.00038 115 2PY -0.06469 -0.03244 -0.00873 -0.07367 0.07630 116 2PZ -0.04292 0.01663 0.00268 0.05993 -0.11296 117 3S -0.48255 -0.16060 -0.21212 -1.11547 4.05824 118 3PX 0.01029 0.25731 0.03569 0.00817 -0.04848 119 3PY -0.64802 0.28269 0.16387 -0.24524 -1.02028 120 3PZ 0.56443 -0.01117 0.09101 0.46699 -2.49608 121 4XX 0.04317 -0.06816 0.02098 0.18167 -0.38968 122 4YY -0.05481 0.01412 -0.05288 0.05615 -0.00538 123 4ZZ 0.05914 0.03358 0.01704 -0.25470 0.46445 124 4XY 0.15508 -0.39498 0.44783 -0.01249 0.02594 125 4XZ -0.18215 -0.19713 -0.26140 -0.09424 0.02005 126 4YZ 0.03538 0.02516 0.03190 0.05163 0.00813 127 12 H 1S 0.00451 -0.05342 -0.03323 0.11340 -0.11339 128 2S -0.18237 0.04107 -0.01346 -0.04692 0.82470 129 13 H 1S 0.04309 -0.00070 0.00528 -0.07815 -0.09798 130 2S -0.00489 0.02613 0.03567 0.05581 -0.13499 131 14 H 1S 0.00000 -0.00663 -0.00343 0.00000 0.21252 132 2S 0.00000 -0.04040 -0.03033 0.00000 -0.02726 133 15 H 1S -0.04309 -0.00070 0.00528 0.07815 -0.09798 134 2S 0.00489 0.02613 0.03567 -0.05581 -0.13499 135 16 H 1S -0.00451 -0.05342 -0.03323 -0.11340 -0.11339 136 2S 0.18237 0.04107 -0.01346 0.04692 0.82470 137 17 C 1S -0.00755 0.02107 0.01246 0.00002 -0.01578 138 2S -0.17282 0.11587 0.03216 0.01300 0.07261 139 2PX 0.00082 -0.01427 -0.01256 -0.00692 0.02200 140 2PY 0.03444 0.03983 0.02851 -0.00096 -0.11207 141 2PZ -0.02778 -0.08338 -0.05337 -0.02116 0.15705 142 3S 0.12228 -0.81321 -0.44329 -0.21010 0.46194 143 3PX -0.02988 -0.05925 -0.05960 -0.00084 0.06268 144 3PY 0.34945 0.32086 0.11976 -0.05611 0.04287 145 3PZ 0.35821 -0.25731 -0.17544 -0.14988 0.11536 146 4XX -0.45189 -0.03845 0.03405 0.33235 -0.14774 147 4YY 0.47745 0.41943 0.20443 -0.35162 0.05957 148 4ZZ 0.00340 -0.36264 -0.21462 0.01194 0.06304 149 4XY 0.12574 0.08631 0.04069 -0.16896 -0.03675 150 4XZ 0.18125 0.09417 0.09218 0.36916 0.17906 151 4YZ -0.03182 0.12581 0.04909 0.01120 -0.15297 152 18 H 1S 0.31292 0.22451 0.13490 0.03531 0.11365 153 2S -0.02153 -0.00824 -0.01804 -0.04847 -0.18029 154 19 H 1S 0.17627 0.06448 -0.00973 -0.24449 0.02153 155 2S -0.03550 0.03896 0.00757 0.10216 -0.08320 156 20 H 1S -0.40466 -0.25475 -0.10913 0.24537 -0.09980 157 2S -0.01170 0.07106 0.06071 -0.05864 -0.11589 136 137 138 139 140 V V V V V Eigenvalues -- 2.58042 2.58587 2.60193 2.61232 2.65725 1 1 C 1S 0.03973 0.02754 -0.00510 0.00830 -0.03524 2 2S -0.00474 -0.03225 0.05206 -0.14685 0.02139 3 2PX -0.03515 -0.03425 0.00864 -0.01714 0.04118 4 2PY 0.16108 0.08809 -0.05644 0.10644 -0.10597 5 2PZ 0.23081 0.18906 -0.05367 0.12723 -0.21791 6 3S -1.19139 -0.81444 0.01455 -0.33199 0.88346 7 3PX -0.06367 -0.17653 -0.01913 -0.05172 0.05426 8 3PY 0.38778 0.12621 -0.03474 0.03085 -0.29312 9 3PZ 0.52965 0.39272 -0.09143 0.20776 -0.19776 10 4XX 0.28802 0.27098 -0.08015 0.04196 -0.19703 11 4YY 0.03285 0.06961 0.29350 0.14402 0.01675 12 4ZZ -0.28427 -0.29913 -0.21026 -0.15943 0.11060 13 4XY 0.00805 0.11092 -0.00795 0.02097 -0.08740 14 4XZ 0.02776 -0.19121 -0.26875 0.05860 -0.07949 15 4YZ -0.39472 -0.21293 0.27462 -0.16102 0.21524 16 2 H 1S -0.02147 0.15183 0.22237 -0.01706 -0.02495 17 2S 0.05320 -0.00242 -0.05043 0.00194 -0.11266 18 3 H 1S 0.01246 -0.03026 -0.09642 -0.06437 -0.04559 19 2S -0.02321 0.09006 0.05599 0.07165 -0.02765 20 4 H 1S -0.03979 -0.14942 -0.02947 0.01512 0.01271 21 2S 0.08735 0.02331 0.03053 -0.02722 -0.12736 22 5 N 1S 0.00000 -0.04671 0.01585 0.00000 0.10131 23 2S 0.00000 -0.01218 -0.20301 0.00000 0.82488 24 2PX 0.00000 -0.02733 0.02439 0.00000 0.03242 25 2PY 0.00000 -0.02805 -0.02270 0.00000 0.01075 26 2PZ 0.14900 0.00000 0.00000 0.03823 0.00000 27 3S 0.00000 0.79411 0.28748 0.00000 -4.54281 28 3PX 0.00000 0.01666 0.03661 0.00000 0.18827 29 3PY 0.00000 1.24360 -0.26252 0.00000 1.04517 30 3PZ 1.35335 0.00000 0.00000 0.80819 0.00000 31 4XX 0.00000 -0.24527 0.06852 0.00000 0.70404 32 4YY 0.00000 -0.30518 0.50195 0.00000 -0.39412 33 4ZZ 0.00000 0.43601 -0.52742 0.00000 -0.22262 34 4XY 0.00000 -0.63756 -0.40379 0.00000 0.02209 35 4XZ -0.35431 0.00000 0.00000 -0.09153 0.00000 36 4YZ 0.58059 0.00000 0.00000 0.30860 0.00000 37 6 C 1S 0.00000 -0.02402 0.00603 0.00000 -0.04974 38 2S 0.00000 0.17781 -0.19716 0.00000 0.36125 39 2PX 0.00000 -0.03615 -0.05012 0.00000 0.01730 40 2PY 0.00000 0.12498 -0.09573 0.00000 0.25471 41 2PZ 0.12441 0.00000 0.00000 0.16026 0.00000 42 3S 0.00000 0.77490 0.05855 0.00000 0.01204 43 3PX 0.00000 0.08256 0.00857 0.00000 0.19847 44 3PY 0.00000 0.45712 -0.53765 0.00000 3.16038 45 3PZ 0.93522 0.00000 0.00000 -0.77743 0.00000 46 4XX 0.00000 -0.25295 0.00838 0.00000 -0.47758 47 4YY 0.00000 0.01587 0.18005 0.00000 0.27753 48 4ZZ 0.00000 0.27069 -0.31740 0.00000 -0.03253 49 4XY 0.00000 -0.53431 -0.40128 0.00000 0.13367 50 4XZ -0.08773 0.00000 0.00000 -0.06291 0.00000 51 4YZ -0.43699 0.00000 0.00000 -0.09265 0.00000 52 7 C 1S -0.04075 0.00600 -0.00412 0.04989 -0.01344 53 2S -0.17159 -0.03276 0.03705 0.31564 -0.27820 54 2PX 0.01451 -0.03594 -0.01345 0.01272 -0.00166 55 2PY 0.09756 -0.12771 0.12669 0.15658 -0.04856 56 2PZ 0.09767 -0.07348 0.06524 0.08000 -0.05923 57 3S 1.55127 0.17184 -0.52819 -2.40253 2.81181 58 3PX 0.04791 -0.07602 -0.04809 0.04643 -0.04848 59 3PY 0.01744 -0.02606 0.23229 0.96538 -1.47032 60 3PZ 0.64342 0.00635 -0.15907 -0.72345 1.48809 61 4XX -0.31734 0.04396 -0.03375 0.36510 -0.02311 62 4YY -0.02537 -0.11860 0.13871 -0.44468 0.01946 63 4ZZ 0.35175 0.09492 -0.16003 0.08650 0.05202 64 4XY -0.11670 0.00869 0.03235 -0.11639 0.00099 65 4XZ -0.03873 -0.21206 -0.13308 -0.01735 0.01627 66 4YZ -0.12829 -0.21560 0.27301 0.33946 -0.11434 67 8 C 1S 0.01305 0.01525 -0.01145 -0.06815 0.06441 68 2S 0.19224 0.03235 -0.03063 -0.13989 0.34841 69 2PX 0.01015 0.01408 0.00060 0.00844 0.00609 70 2PY 0.00758 0.14630 -0.13475 0.13475 0.11873 71 2PZ 0.05721 -0.13278 0.11566 0.15994 -0.18984 72 3S -0.69584 -0.75527 0.77366 2.69250 -4.71439 73 3PX -0.02945 0.04408 0.05405 0.03257 -0.05475 74 3PY -0.33116 -0.11114 0.30537 0.68856 -0.85472 75 3PZ -0.32318 -0.35200 0.24726 0.95099 -2.22198 76 4XX 0.11432 0.12097 -0.06496 -0.51284 0.40066 77 4YY 0.00142 -0.09953 0.17535 0.27859 0.04157 78 4ZZ -0.12386 -0.01637 -0.11647 0.33086 -0.47587 79 4XY -0.19578 0.02529 0.04437 -0.05194 -0.02193 80 4XZ 0.08991 0.06918 0.04401 0.05969 -0.00597 81 4YZ -0.34267 0.07718 -0.05678 0.06995 0.10940 82 9 C 1S 0.00000 -0.03688 0.02220 0.00000 -0.10552 83 2S 0.00000 -0.10178 0.07749 0.00000 -0.44161 84 2PX 0.00000 -0.00698 -0.00539 0.00000 0.00781 85 2PY 0.00000 0.04930 -0.00920 0.00000 0.18437 86 2PZ 0.11447 0.00000 0.00000 0.34402 0.00000 87 3S 0.00000 1.18496 -0.72721 0.00000 5.50217 88 3PX 0.00000 -0.01230 -0.05850 0.00000 0.13795 89 3PY 0.00000 0.70255 -0.57088 0.00000 2.96237 90 3PZ -0.06612 0.00000 0.00000 0.91471 0.00000 91 4XX 0.00000 -0.27664 0.14133 0.00000 -0.70146 92 4YY 0.00000 -0.11347 0.28365 0.00000 0.44786 93 4ZZ 0.00000 0.34579 -0.36834 0.00000 0.30334 94 4XY 0.00000 -0.04793 -0.03129 0.00000 0.06461 95 4XZ 0.23076 0.00000 0.00000 0.14157 0.00000 96 4YZ 0.01358 0.00000 0.00000 0.64863 0.00000 97 10 C 1S -0.01305 0.01525 -0.01145 0.06815 0.06441 98 2S -0.19224 0.03235 -0.03063 0.13989 0.34841 99 2PX -0.01015 0.01408 0.00060 -0.00844 0.00609 100 2PY -0.00758 0.14630 -0.13475 -0.13475 0.11873 101 2PZ 0.05721 0.13278 -0.11566 0.15994 0.18984 102 3S 0.69584 -0.75527 0.77366 -2.69250 -4.71439 103 3PX 0.02945 0.04408 0.05405 -0.03257 -0.05475 104 3PY 0.33116 -0.11114 0.30537 -0.68856 -0.85472 105 3PZ -0.32318 0.35200 -0.24726 0.95099 2.22198 106 4XX -0.11432 0.12097 -0.06496 0.51284 0.40066 107 4YY -0.00142 -0.09953 0.17535 -0.27859 0.04157 108 4ZZ 0.12386 -0.01637 -0.11647 -0.33086 -0.47587 109 4XY 0.19578 0.02529 0.04437 0.05194 -0.02193 110 4XZ 0.08991 -0.06918 -0.04401 0.05969 0.00597 111 4YZ -0.34267 -0.07718 0.05678 0.06995 -0.10940 112 11 C 1S 0.04075 0.00600 -0.00412 -0.04989 -0.01344 113 2S 0.17159 -0.03276 0.03705 -0.31564 -0.27820 114 2PX -0.01451 -0.03594 -0.01345 -0.01272 -0.00166 115 2PY -0.09756 -0.12771 0.12669 -0.15658 -0.04856 116 2PZ 0.09767 0.07348 -0.06524 0.08000 0.05923 117 3S -1.55127 0.17184 -0.52819 2.40253 2.81181 118 3PX -0.04791 -0.07602 -0.04809 -0.04643 -0.04848 119 3PY -0.01744 -0.02606 0.23229 -0.96538 -1.47032 120 3PZ 0.64342 -0.00635 0.15907 -0.72345 -1.48809 121 4XX 0.31734 0.04396 -0.03375 -0.36510 -0.02311 122 4YY 0.02537 -0.11860 0.13871 0.44468 0.01946 123 4ZZ -0.35175 0.09492 -0.16003 -0.08650 0.05202 124 4XY 0.11670 0.00869 0.03235 0.11639 0.00099 125 4XZ -0.03873 0.21206 0.13308 -0.01735 -0.01627 126 4YZ -0.12829 0.21560 -0.27301 0.33946 0.11434 127 12 H 1S 0.24163 -0.11722 0.15117 -0.14734 0.06381 128 2S -0.18017 0.02629 -0.10568 0.23839 0.43733 129 13 H 1S -0.18921 -0.01464 0.05232 0.21219 0.11261 130 2S 0.17521 -0.05324 0.04280 -0.35806 -0.51116 131 14 H 1S 0.00000 0.07921 -0.18511 0.00000 -0.18589 132 2S 0.00000 0.13613 -0.07204 0.00000 0.75061 133 15 H 1S 0.18921 -0.01464 0.05232 -0.21219 0.11261 134 2S -0.17521 -0.05324 0.04280 0.35806 -0.51116 135 16 H 1S -0.24163 -0.11722 0.15117 0.14734 0.06381 136 2S 0.18017 0.02629 -0.10568 -0.23839 0.43733 137 17 C 1S -0.03973 0.02754 -0.00510 -0.00830 -0.03524 138 2S 0.00474 -0.03225 0.05206 0.14685 0.02139 139 2PX 0.03515 -0.03425 0.00864 0.01714 0.04118 140 2PY -0.16108 0.08809 -0.05644 -0.10644 -0.10597 141 2PZ 0.23081 -0.18906 0.05367 0.12723 0.21791 142 3S 1.19139 -0.81444 0.01455 0.33199 0.88346 143 3PX 0.06367 -0.17653 -0.01913 0.05172 0.05426 144 3PY -0.38778 0.12621 -0.03474 -0.03085 -0.29312 145 3PZ 0.52965 -0.39272 0.09143 0.20776 0.19776 146 4XX -0.28802 0.27098 -0.08015 -0.04196 -0.19703 147 4YY -0.03285 0.06961 0.29350 -0.14402 0.01675 148 4ZZ 0.28427 -0.29913 -0.21026 0.15943 0.11060 149 4XY -0.00805 0.11092 -0.00795 -0.02097 -0.08740 150 4XZ 0.02776 0.19121 0.26875 0.05860 0.07949 151 4YZ -0.39472 0.21293 -0.27462 -0.16102 -0.21524 152 18 H 1S 0.02147 0.15183 0.22237 0.01706 -0.02495 153 2S -0.05320 -0.00242 -0.05043 -0.00194 -0.11266 154 19 H 1S 0.03979 -0.14942 -0.02947 -0.01512 0.01271 155 2S -0.08735 0.02331 0.03053 0.02722 -0.12736 156 20 H 1S -0.01246 -0.03026 -0.09642 0.06437 -0.04559 157 2S 0.02321 0.09006 0.05599 -0.07165 -0.02765 141 142 143 144 145 V V V V V Eigenvalues -- 2.68143 2.75290 2.77144 2.80880 2.90605 1 1 C 1S 0.01460 -0.00513 0.01534 -0.03370 -0.01808 2 2S -0.05893 0.11160 0.11850 -0.01568 0.13578 3 2PX -0.00540 0.01204 0.00068 0.03272 0.02475 4 2PY 0.07483 -0.08250 -0.01421 -0.06873 -0.09244 5 2PZ 0.10498 -0.07000 -0.01089 -0.15716 -0.14605 6 3S -0.44505 0.10122 -0.12329 0.74785 0.21698 7 3PX -0.02417 0.05081 0.03685 -0.00120 0.01402 8 3PY 0.12490 0.09765 0.12405 -0.41934 -0.03231 9 3PZ 0.19619 -0.13933 0.06036 -0.19780 -0.17366 10 4XX 0.13562 -0.06515 0.09296 -0.14403 -0.08431 11 4YY -0.00045 0.02316 -0.06729 0.08398 -0.16683 12 4ZZ -0.09939 0.01755 -0.01938 -0.00593 0.20299 13 4XY -0.03592 -0.02963 -0.01233 -0.07099 -0.01597 14 4XZ -0.06445 -0.04503 -0.00031 -0.05326 -0.08076 15 4YZ -0.14961 0.14114 -0.05588 0.24236 0.15240 16 2 H 1S 0.00219 0.04595 -0.01507 -0.03713 0.02689 17 2S 0.01530 -0.00957 0.00078 -0.00507 0.01123 18 3 H 1S 0.01666 -0.01074 0.03447 -0.01137 0.06014 19 2S -0.00510 -0.07213 -0.06478 0.07707 -0.04413 20 4 H 1S -0.03761 0.03548 -0.01401 -0.02528 -0.00819 21 2S 0.03728 0.02862 0.03127 -0.07038 0.01544 22 5 N 1S 0.00000 0.02979 0.00000 0.04487 0.00000 23 2S 0.00000 0.05113 0.00000 0.35109 0.00000 24 2PX 0.00000 0.01093 0.00000 0.00560 0.00000 25 2PY 0.00000 -0.08031 0.00000 -0.05984 0.00000 26 2PZ 0.02521 0.00000 0.08109 0.00000 -0.07705 27 3S 0.00000 0.00510 0.00000 -1.50427 0.00000 28 3PX 0.00000 -0.00804 0.00000 0.16576 0.00000 29 3PY 0.00000 -0.32836 0.00000 -0.10582 0.00000 30 3PZ 0.65503 0.00000 -0.44032 0.00000 -0.29869 31 4XX 0.00000 0.22698 0.00000 0.30437 0.00000 32 4YY 0.00000 0.22554 0.00000 0.18754 0.00000 33 4ZZ 0.00000 -0.27476 0.00000 -0.45964 0.00000 34 4XY 0.00000 0.02513 0.00000 0.00792 0.00000 35 4XZ -0.31524 0.00000 -0.03793 0.00000 0.06469 36 4YZ 0.18560 0.00000 0.10762 0.00000 -0.58901 37 6 C 1S 0.00000 -0.03123 0.00000 -0.11757 0.00000 38 2S 0.00000 -0.41824 0.00000 -0.21350 0.00000 39 2PX 0.00000 0.00320 0.00000 -0.02794 0.00000 40 2PY 0.00000 0.02711 0.00000 -0.26675 0.00000 41 2PZ 0.04981 0.00000 0.37870 0.00000 -0.13254 42 3S 0.00000 1.99848 0.00000 6.03739 0.00000 43 3PX 0.00000 -0.09468 0.00000 -0.13517 0.00000 44 3PY 0.00000 -1.72031 0.00000 -2.16445 0.00000 45 3PZ -0.08418 0.00000 2.61858 0.00000 -0.81300 46 4XX 0.00000 -0.17859 0.00000 -0.63178 0.00000 47 4YY 0.00000 -0.17908 0.00000 0.01100 0.00000 48 4ZZ 0.00000 0.22190 0.00000 0.49444 0.00000 49 4XY 0.00000 -0.00159 0.00000 0.03567 0.00000 50 4XZ 0.51329 0.00000 -0.02727 0.00000 -0.04652 51 4YZ -0.18395 0.00000 -0.41046 0.00000 -0.27120 52 7 C 1S -0.00087 0.05668 -0.08090 0.04956 -0.00216 53 2S 0.02042 0.16793 -0.10787 0.34594 0.10243 54 2PX -0.00247 0.00819 -0.00949 -0.01871 -0.00737 55 2PY 0.04458 0.16089 -0.18948 -0.31895 -0.12665 56 2PZ 0.04150 -0.09318 0.10499 -0.16680 0.09139 57 3S -0.11575 -3.65112 3.43566 -3.00223 0.36559 58 3PX 0.00709 0.06557 0.02739 -0.02250 -0.05323 59 3PY 0.10309 1.77359 0.06390 -0.33240 -1.00741 60 3PZ -0.01501 -1.01595 1.39895 -2.36937 -0.51142 61 4XX 0.03128 0.30965 -0.46704 0.26291 -0.02300 62 4YY -0.12525 -0.65604 0.46178 0.27815 0.15682 63 4ZZ 0.10329 0.31032 -0.03015 -0.48752 -0.00353 64 4XY 0.44422 -0.05159 0.05453 0.00144 -0.01184 65 4XZ 0.24625 0.00738 0.02996 -0.02585 -0.02438 66 4YZ -0.00943 0.24353 0.54698 -0.32060 -0.25637 67 8 C 1S -0.00891 -0.04533 0.04955 -0.01313 -0.01519 68 2S 0.03139 -0.24459 0.11125 -0.28208 0.13371 69 2PX 0.00443 0.01600 -0.01259 -0.00229 -0.01050 70 2PY 0.02379 0.38881 -0.31724 -0.09696 -0.21592 71 2PZ 0.04656 -0.06624 0.13297 -0.02135 0.26786 72 3S 0.29507 3.67505 -1.34421 1.81550 0.42438 73 3PX 0.00092 0.07929 -0.04358 -0.00681 -0.05817 74 3PY -0.01291 1.61130 -0.76136 -0.10848 -1.40134 75 3PZ 0.11117 1.04174 -0.80981 1.68325 0.87188 76 4XX -0.02338 -0.25079 0.30384 -0.04760 -0.08989 77 4YY -0.00060 0.43010 -0.50989 -0.43852 -0.37463 78 4ZZ 0.03757 -0.07115 0.28773 0.48822 0.49872 79 4XY 0.44575 0.03566 -0.04054 -0.02009 -0.02785 80 4XZ -0.24924 0.02273 0.01556 -0.00116 -0.01659 81 4YZ -0.08447 0.46760 0.33899 -0.01017 -0.53070 82 9 C 1S 0.00000 0.01376 0.00000 0.03014 0.00000 83 2S 0.00000 0.46095 0.00000 0.12863 0.00000 84 2PX 0.00000 0.00756 0.00000 -0.00620 0.00000 85 2PY 0.00000 0.16866 0.00000 -0.16382 0.00000 86 2PZ 0.10479 0.00000 -0.27334 0.00000 0.54617 87 3S 0.00000 -2.06966 0.00000 -3.18534 0.00000 88 3PX 0.00000 -0.07634 0.00000 -0.05098 0.00000 89 3PY 0.00000 -1.63345 0.00000 -1.26069 0.00000 90 3PZ 0.19374 0.00000 0.15156 0.00000 1.85668 91 4XX 0.00000 0.05907 0.00000 0.14673 0.00000 92 4YY 0.00000 -0.42072 0.00000 -0.44891 0.00000 93 4ZZ 0.00000 0.38941 0.00000 0.17461 0.00000 94 4XY 0.00000 -0.02660 0.00000 -0.02963 0.00000 95 4XZ -0.49284 0.00000 0.00831 0.00000 0.04782 96 4YZ 0.15828 0.00000 0.24088 0.00000 0.88765 97 10 C 1S 0.00891 -0.04533 -0.04955 -0.01313 0.01519 98 2S -0.03139 -0.24459 -0.11125 -0.28208 -0.13371 99 2PX -0.00443 0.01600 0.01259 -0.00229 0.01050 100 2PY -0.02379 0.38881 0.31724 -0.09696 0.21592 101 2PZ 0.04656 0.06624 0.13297 0.02135 0.26786 102 3S -0.29507 3.67505 1.34421 1.81550 -0.42438 103 3PX -0.00092 0.07929 0.04358 -0.00681 0.05817 104 3PY 0.01291 1.61130 0.76136 -0.10848 1.40134 105 3PZ 0.11117 -1.04174 -0.80981 -1.68325 0.87188 106 4XX 0.02338 -0.25079 -0.30384 -0.04760 0.08989 107 4YY 0.00060 0.43010 0.50989 -0.43852 0.37463 108 4ZZ -0.03757 -0.07115 -0.28773 0.48822 -0.49872 109 4XY -0.44575 0.03566 0.04054 -0.02009 0.02785 110 4XZ -0.24924 -0.02273 0.01556 0.00116 -0.01659 111 4YZ -0.08447 -0.46760 0.33899 0.01017 -0.53070 112 11 C 1S 0.00087 0.05668 0.08090 0.04956 0.00216 113 2S -0.02042 0.16793 0.10787 0.34594 -0.10243 114 2PX 0.00247 0.00819 0.00949 -0.01871 0.00737 115 2PY -0.04458 0.16089 0.18948 -0.31895 0.12665 116 2PZ 0.04150 0.09318 0.10499 0.16680 0.09139 117 3S 0.11575 -3.65112 -3.43566 -3.00223 -0.36559 118 3PX -0.00709 0.06557 -0.02739 -0.02250 0.05323 119 3PY -0.10309 1.77359 -0.06390 -0.33240 1.00741 120 3PZ -0.01501 1.01595 1.39895 2.36937 -0.51142 121 4XX -0.03128 0.30965 0.46704 0.26291 0.02300 122 4YY 0.12525 -0.65604 -0.46178 0.27815 -0.15682 123 4ZZ -0.10329 0.31032 0.03015 -0.48752 0.00353 124 4XY -0.44422 -0.05159 -0.05453 0.00144 0.01184 125 4XZ 0.24625 -0.00738 0.02996 0.02585 -0.02438 126 4YZ -0.00943 -0.24353 0.54698 0.32060 -0.25637 127 12 H 1S 0.03946 -0.00242 -0.13235 0.02639 0.08939 128 2S -0.00961 -0.30384 -0.10669 -0.56779 -0.05700 129 13 H 1S -0.01480 -0.18687 0.22666 -0.05491 -0.04215 130 2S -0.01379 0.42824 0.17459 0.36062 -0.00253 131 14 H 1S 0.00000 0.13837 0.00000 0.23584 0.00000 132 2S 0.00000 -0.44257 0.00000 -0.34524 0.00000 133 15 H 1S 0.01480 -0.18687 -0.22666 -0.05491 0.04215 134 2S 0.01379 0.42824 -0.17459 0.36062 0.00253 135 16 H 1S -0.03946 -0.00242 0.13235 0.02639 -0.08939 136 2S 0.00961 -0.30384 0.10669 -0.56779 0.05700 137 17 C 1S -0.01460 -0.00513 -0.01534 -0.03370 0.01808 138 2S 0.05893 0.11160 -0.11850 -0.01568 -0.13578 139 2PX 0.00540 0.01204 -0.00068 0.03272 -0.02475 140 2PY -0.07483 -0.08250 0.01421 -0.06873 0.09244 141 2PZ 0.10498 0.07000 -0.01089 0.15716 -0.14605 142 3S 0.44505 0.10122 0.12329 0.74785 -0.21698 143 3PX 0.02417 0.05081 -0.03685 -0.00120 -0.01402 144 3PY -0.12490 0.09765 -0.12405 -0.41934 0.03231 145 3PZ 0.19619 0.13933 0.06036 0.19780 -0.17366 146 4XX -0.13562 -0.06515 -0.09296 -0.14403 0.08431 147 4YY 0.00045 0.02316 0.06729 0.08398 0.16683 148 4ZZ 0.09939 0.01755 0.01938 -0.00593 -0.20299 149 4XY 0.03592 -0.02963 0.01233 -0.07099 0.01597 150 4XZ -0.06445 0.04503 -0.00031 0.05326 -0.08076 151 4YZ -0.14961 -0.14114 -0.05588 -0.24236 0.15240 152 18 H 1S -0.00219 0.04595 0.01507 -0.03713 -0.02689 153 2S -0.01530 -0.00957 -0.00078 -0.00507 -0.01123 154 19 H 1S 0.03761 0.03548 0.01401 -0.02528 0.00819 155 2S -0.03728 0.02862 -0.03127 -0.07038 -0.01544 156 20 H 1S -0.01666 -0.01074 -0.03447 -0.01137 -0.06014 157 2S 0.00510 -0.07213 0.06478 0.07707 0.04413 146 147 148 149 150 V V V V V Eigenvalues -- 2.93303 3.19103 3.42656 4.05397 4.10040 1 1 C 1S 0.00218 -0.02311 -0.00860 -0.21270 0.00350 2 2S 0.02379 0.16103 0.04974 1.38937 0.02970 3 2PX -0.00725 0.04074 0.00578 0.01079 0.00054 4 2PY 0.02719 -0.06445 -0.03408 0.01677 -0.00646 5 2PZ 0.05774 -0.19466 -0.03164 -0.00861 -0.00305 6 3S -0.23792 0.35635 0.14262 0.00500 -0.11789 7 3PX -0.06801 0.01310 0.01519 -0.01673 0.00852 8 3PY -0.00651 -0.21480 -0.01662 0.16152 0.08635 9 3PZ 0.17990 -0.14394 -0.08299 0.35523 0.01082 10 4XX 0.03776 -0.07565 -0.03249 -0.87382 0.00147 11 4YY -0.08537 -0.22070 0.00105 -0.81598 -0.00744 12 4ZZ -0.01472 0.21174 -0.01912 -0.74089 0.01645 13 4XY 0.02598 -0.03922 -0.01267 -0.01658 0.00007 14 4XZ 0.01137 -0.10175 -0.00595 -0.04991 -0.00552 15 4YZ -0.13907 0.12589 0.06456 0.05917 -0.00822 16 2 H 1S -0.01432 -0.01528 -0.00042 0.13439 0.01326 17 2S 0.03227 0.02553 0.00656 -0.20300 0.02003 18 3 H 1S 0.00529 0.08246 0.00299 0.11746 0.00201 19 2S 0.00078 0.03316 -0.01617 -0.09131 -0.01698 20 4 H 1S -0.01213 -0.04619 0.00245 0.12661 0.01562 21 2S -0.02980 0.00088 0.01024 -0.16313 0.01568 22 5 N 1S 0.05163 0.00000 -0.00842 -0.42050 -0.03510 23 2S 0.18042 0.00000 0.06661 0.28985 -0.00022 24 2PX 0.00916 0.00000 -0.01148 0.04644 0.00188 25 2PY 0.24938 0.00000 -0.14868 0.09090 -0.04749 26 2PZ 0.00000 -0.03713 0.00000 0.00000 0.00000 27 3S -1.15011 0.00000 0.61599 5.22423 0.60481 28 3PX 0.04782 0.00000 0.00727 -0.30861 -0.04757 29 3PY 1.47437 0.00000 -0.46795 -0.65171 -0.21726 30 3PZ 0.00000 -0.68455 0.00000 0.00000 0.00000 31 4XX 0.31204 0.00000 0.00975 -1.36840 -0.11356 32 4YY -0.88399 0.00000 0.24964 -1.24807 0.01470 33 4ZZ 0.61825 0.00000 -0.21900 -1.09144 -0.11166 34 4XY -0.11518 0.00000 0.03212 -0.02395 0.01469 35 4XZ 0.00000 0.03162 0.00000 0.00000 0.00000 36 4YZ 0.00000 -0.74091 0.00000 0.00000 0.00000 37 6 C 1S -0.12577 0.00000 -0.04731 0.06576 -0.13705 38 2S -0.17042 0.00000 -0.26972 -0.41356 0.96908 39 2PX 0.02711 0.00000 -0.01474 0.01298 -0.00281 40 2PY 0.36535 0.00000 -0.18862 0.19601 -0.09146 41 2PZ 0.00000 0.31261 0.00000 0.00000 0.00000 42 3S 7.16635 0.00000 3.44001 -0.95711 -0.16928 43 3PX -0.06328 0.00000 -0.15752 -0.06704 -0.01694 44 3PY -1.56707 0.00000 -2.52871 -2.39988 -0.28608 45 3PZ 0.00000 1.88869 0.00000 0.00000 0.00000 46 4XX -0.66046 0.00000 -0.17119 0.30002 -0.52263 47 4YY 0.92058 0.00000 -0.49872 0.41848 -0.59964 48 4ZZ -0.34856 0.00000 0.76214 0.16223 -0.45115 49 4XY 0.12551 0.00000 -0.02399 0.03136 -0.00312 50 4XZ 0.00000 -0.07432 0.00000 0.00000 0.00000 51 4YZ 0.00000 -1.03818 0.00000 0.00000 0.00000 52 7 C 1S 0.07002 -0.00793 0.07499 0.07040 -0.17152 53 2S 0.45535 0.04498 0.03345 -0.28622 1.18852 54 2PX 0.00644 0.01663 0.00171 0.00277 -0.00086 55 2PY 0.12914 0.28567 0.07348 -0.03229 -0.05525 56 2PZ 0.00239 0.25293 -0.07646 -0.00943 0.03080 57 3S -5.30668 0.33412 -3.82858 -1.22964 0.22379 58 3PX 0.03114 0.06159 0.03640 0.00233 0.00539 59 3PY 1.28936 1.33001 1.06923 0.70920 0.19963 60 3PZ -2.63910 0.89627 -1.90284 -0.63690 -0.07437 61 4XX 0.33074 -0.04445 0.31009 0.28031 -0.66277 62 4YY -0.10764 -0.44824 -0.40532 0.25824 -0.61907 63 4ZZ -0.28102 0.55603 0.23170 0.16220 -0.66446 64 4XY -0.01568 -0.02891 -0.04256 -0.00076 0.00161 65 4XZ -0.00166 0.01527 -0.02771 -0.00260 0.00226 66 4YZ 0.08008 0.30750 -0.55131 0.04736 0.03045 67 8 C 1S -0.07914 -0.00414 -0.07407 -0.02130 -0.20953 68 2S -0.45104 0.06113 -0.01261 0.10707 1.42550 69 2PX 0.00082 0.00973 0.00262 -0.00083 0.00028 70 2PY -0.02649 0.25302 0.06655 -0.01198 0.01581 71 2PZ 0.10786 -0.08400 0.08188 0.03098 0.05664 72 3S 5.44005 0.22918 3.87465 0.93615 0.55087 73 3PX 0.08131 0.04512 0.05248 0.02332 0.00408 74 3PY 1.59636 1.02757 1.02380 0.30480 0.04448 75 3PZ 2.77717 -0.65064 1.84050 0.19761 -0.07153 76 4XX -0.37055 -0.02048 -0.31126 -0.07051 -0.81029 77 4YY 0.31268 0.33579 0.39490 -0.10002 -0.76411 78 4ZZ 0.07707 -0.30427 -0.22407 -0.05230 -0.79312 79 4XY 0.03767 0.01401 0.03235 -0.00005 0.00215 80 4XZ -0.00594 0.00796 -0.02594 -0.00027 -0.00182 81 4YZ -0.08381 0.15970 -0.56700 0.00167 -0.04818 82 9 C 1S 0.07001 0.00000 0.06894 -0.05256 -0.22424 83 2S 0.34957 0.00000 0.07680 0.41086 1.52306 84 2PX -0.00237 0.00000 -0.00303 0.00182 0.00270 85 2PY -0.12420 0.00000 -0.10234 0.00257 0.05784 86 2PZ 0.00000 -0.19173 0.00000 0.00000 0.00000 87 3S -5.41802 0.00000 -3.83958 -0.26825 0.46810 88 3PX -0.14087 0.00000 -0.09811 -0.02222 -0.00574 89 3PY -3.13563 0.00000 -2.17714 -0.31722 -0.08091 90 3PZ 0.00000 -1.05272 0.00000 0.00000 0.00000 91 4XX 0.31153 0.00000 0.28891 -0.21131 -0.86876 92 4YY 0.05420 0.00000 0.46158 -0.22878 -0.87193 93 4ZZ -0.39357 0.00000 -0.67561 -0.22711 -0.79747 94 4XY -0.01120 0.00000 0.00984 -0.00222 -0.00060 95 4XZ 0.00000 -0.01102 0.00000 0.00000 0.00000 96 4YZ 0.00000 -0.34252 0.00000 0.00000 0.00000 97 10 C 1S -0.07914 0.00414 -0.07407 -0.02130 -0.20953 98 2S -0.45104 -0.06113 -0.01261 0.10707 1.42550 99 2PX 0.00082 -0.00973 0.00262 -0.00083 0.00028 100 2PY -0.02649 -0.25302 0.06655 -0.01198 0.01581 101 2PZ -0.10786 -0.08400 -0.08188 -0.03098 -0.05664 102 3S 5.44005 -0.22918 3.87465 0.93615 0.55087 103 3PX 0.08131 -0.04512 0.05248 0.02332 0.00408 104 3PY 1.59636 -1.02757 1.02380 0.30480 0.04448 105 3PZ -2.77717 -0.65064 -1.84050 -0.19761 0.07153 106 4XX -0.37055 0.02048 -0.31126 -0.07051 -0.81029 107 4YY 0.31268 -0.33579 0.39490 -0.10002 -0.76411 108 4ZZ 0.07707 0.30427 -0.22407 -0.05230 -0.79312 109 4XY 0.03767 -0.01401 0.03235 -0.00005 0.00215 110 4XZ 0.00594 0.00796 0.02594 0.00027 0.00182 111 4YZ 0.08381 0.15970 0.56700 -0.00167 0.04818 112 11 C 1S 0.07002 0.00793 0.07499 0.07040 -0.17152 113 2S 0.45535 -0.04498 0.03345 -0.28622 1.18852 114 2PX 0.00644 -0.01663 0.00171 0.00277 -0.00086 115 2PY 0.12914 -0.28567 0.07348 -0.03229 -0.05525 116 2PZ -0.00239 0.25293 0.07646 0.00943 -0.03080 117 3S -5.30668 -0.33412 -3.82858 -1.22964 0.22379 118 3PX 0.03114 -0.06159 0.03640 0.00233 0.00539 119 3PY 1.28936 -1.33001 1.06923 0.70920 0.19963 120 3PZ 2.63910 0.89627 1.90284 0.63690 0.07437 121 4XX 0.33074 0.04445 0.31009 0.28031 -0.66277 122 4YY -0.10764 0.44824 -0.40532 0.25824 -0.61907 123 4ZZ -0.28102 -0.55603 0.23170 0.16220 -0.66446 124 4XY -0.01568 0.02891 -0.04256 -0.00076 0.00161 125 4XZ 0.00166 0.01527 0.02771 0.00260 -0.00226 126 4YZ -0.08008 0.30750 0.55131 -0.04736 -0.03045 127 12 H 1S 0.07866 0.04708 -0.26519 -0.05864 0.06790 128 2S -0.71739 -0.12175 -0.36860 -0.17633 -0.17346 129 13 H 1S 0.06807 0.00154 0.25442 0.00086 0.09175 130 2S 0.72028 0.02946 0.32979 0.01798 -0.19154 131 14 H 1S -0.13324 0.00000 -0.25971 0.01030 0.09833 132 2S -0.65237 0.00000 -0.37580 -0.12626 -0.20496 133 15 H 1S 0.06807 -0.00154 0.25442 0.00086 0.09175 134 2S 0.72028 -0.02946 0.32979 0.01798 -0.19154 135 16 H 1S 0.07866 -0.04708 -0.26519 -0.05864 0.06790 136 2S -0.71739 0.12175 -0.36860 -0.17633 -0.17346 137 17 C 1S 0.00218 0.02311 -0.00860 -0.21270 0.00350 138 2S 0.02379 -0.16103 0.04974 1.38937 0.02970 139 2PX -0.00725 -0.04074 0.00578 0.01079 0.00054 140 2PY 0.02719 0.06445 -0.03408 0.01677 -0.00646 141 2PZ -0.05774 -0.19466 0.03164 0.00861 0.00305 142 3S -0.23792 -0.35635 0.14262 0.00500 -0.11789 143 3PX -0.06801 -0.01310 0.01519 -0.01673 0.00852 144 3PY -0.00651 0.21480 -0.01662 0.16152 0.08635 145 3PZ -0.17990 -0.14394 0.08299 -0.35523 -0.01082 146 4XX 0.03776 0.07565 -0.03249 -0.87382 0.00147 147 4YY -0.08537 0.22070 0.00105 -0.81598 -0.00744 148 4ZZ -0.01472 -0.21174 -0.01912 -0.74089 0.01645 149 4XY 0.02598 0.03922 -0.01267 -0.01658 0.00007 150 4XZ -0.01137 -0.10175 0.00595 0.04991 0.00552 151 4YZ 0.13907 0.12589 -0.06456 -0.05917 0.00822 152 18 H 1S -0.01432 0.01528 -0.00042 0.13439 0.01326 153 2S 0.03227 -0.02553 0.00656 -0.20300 0.02003 154 19 H 1S -0.01213 0.04619 0.00245 0.12661 0.01562 155 2S -0.02980 -0.00088 0.01024 -0.16313 0.01568 156 20 H 1S 0.00529 -0.08246 0.00299 0.11746 0.00201 157 2S 0.00078 -0.03316 -0.01617 -0.09131 -0.01698 151 152 153 154 155 V V V V V Eigenvalues -- 4.13077 4.16510 4.26750 4.32613 4.34559 1 1 C 1S 0.00745 -0.04797 -0.35791 0.20357 0.03581 2 2S -0.07151 0.36984 1.93911 -1.15200 -0.20157 3 2PX -0.00164 -0.00065 -0.00704 0.01360 0.00042 4 2PY 0.00331 0.00223 0.06355 -0.03854 -0.00981 5 2PZ 0.00496 -0.00038 0.11213 -0.05033 -0.01239 6 3S -0.02470 -0.05990 1.69457 -1.56733 -0.12272 7 3PX 0.00671 0.03369 -0.08277 0.03350 0.02619 8 3PY -0.01442 0.17872 0.12062 0.30467 -0.01647 9 3PZ -0.01741 0.05344 0.05179 0.04812 -0.04795 10 4XX 0.02870 -0.21383 -1.36582 0.71613 0.13439 11 4YY 0.04141 -0.21848 -1.33632 0.79620 0.13897 12 4ZZ 0.03647 -0.16146 -1.39824 0.93436 0.14784 13 4XY 0.00044 0.00012 0.01424 -0.01487 -0.00253 14 4XZ -0.00016 -0.01927 0.01688 -0.05006 -0.00379 15 4YZ 0.00715 -0.01448 -0.07215 0.05409 0.01701 16 2 H 1S -0.00208 0.04960 0.09206 0.02552 -0.01119 17 2S -0.00455 -0.03335 -0.35710 0.24952 0.02575 18 3 H 1S -0.00683 0.02398 0.06771 -0.03750 -0.01285 19 2S 0.01751 -0.06542 -0.43649 0.16513 0.04009 20 4 H 1S -0.00547 0.05258 0.07980 0.02729 -0.01429 21 2S 0.01637 -0.00860 -0.41053 0.28275 0.05994 22 5 N 1S 0.00000 -0.14075 0.00000 -0.30669 0.00000 23 2S 0.00000 -0.04841 0.00000 0.10832 0.00000 24 2PX 0.00000 0.01105 0.00000 0.05044 0.00000 25 2PY 0.00000 -0.05121 0.00000 -0.06948 0.00000 26 2PZ -0.01667 0.00000 0.06650 0.00000 -0.00802 27 3S 0.00000 2.43884 0.00000 4.80812 0.00000 28 3PX 0.00000 -0.16071 0.00000 -0.25318 0.00000 29 3PY 0.00000 -0.81918 0.00000 -1.13285 0.00000 30 3PZ 0.03261 0.00000 0.51616 0.00000 -0.15383 31 4XX 0.00000 -0.45839 0.00000 -0.96371 0.00000 32 4YY 0.00000 -0.14716 0.00000 -0.74069 0.00000 33 4ZZ 0.00000 -0.37522 0.00000 -1.10691 0.00000 34 4XY 0.00000 0.02420 0.00000 0.06343 0.00000 35 4XZ 0.00276 0.00000 -0.09236 0.00000 0.01399 36 4YZ -0.01040 0.00000 0.27309 0.00000 -0.03718 37 6 C 1S 0.00000 -0.23853 0.00000 -0.21702 0.00000 38 2S 0.00000 1.50284 0.00000 1.17779 0.00000 39 2PX 0.00000 0.00106 0.00000 0.01920 0.00000 40 2PY 0.00000 -0.02950 0.00000 0.13283 0.00000 41 2PZ -0.16759 0.00000 0.02195 0.00000 -0.18744 42 3S 0.00000 -0.42817 0.00000 0.06079 0.00000 43 3PX 0.00000 -0.07893 0.00000 -0.14688 0.00000 44 3PY 0.00000 -1.58495 0.00000 -2.72747 0.00000 45 3PZ -0.03484 0.00000 -0.95118 0.00000 0.44961 46 4XX 0.00000 -0.89885 0.00000 -0.77780 0.00000 47 4YY 0.00000 -1.03634 0.00000 -0.84988 0.00000 48 4ZZ 0.00000 -0.81254 0.00000 -0.95164 0.00000 49 4XY 0.00000 -0.00452 0.00000 0.00805 0.00000 50 4XZ 0.00932 0.00000 0.02595 0.00000 0.00830 51 4YZ 0.15753 0.00000 0.06906 0.00000 0.14195 52 7 C 1S -0.24135 -0.18060 -0.02603 0.09329 -0.24449 53 2S 1.50195 1.16695 0.22849 -0.43315 1.40104 54 2PX -0.00275 0.00859 0.00279 0.00982 0.00730 55 2PY -0.07011 0.11914 -0.01953 0.04973 0.15956 56 2PZ -0.07001 0.03278 -0.01676 0.08483 -0.06235 57 3S 0.59084 0.06726 -0.57097 -1.76379 1.76673 58 3PX -0.00397 0.00725 -0.01479 0.01669 -0.00884 59 3PY -0.02566 0.39374 -0.06759 0.92683 -0.20429 60 3PZ 0.03673 -0.27159 -0.36474 -0.74037 0.30818 61 4XX -0.94051 -0.69494 -0.11078 0.34787 -0.90996 62 4YY -0.86032 -0.81648 -0.15557 0.30137 -1.16533 63 4ZZ -0.96725 -0.63033 -0.14194 0.40764 -0.95125 64 4XY 0.00400 -0.00697 -0.00091 -0.00564 -0.01274 65 4XZ -0.00311 0.00367 0.00405 0.00892 -0.00385 66 4YZ -0.03559 0.05910 -0.02294 0.11442 -0.05974 67 8 C 1S -0.24395 0.09683 0.01375 0.08861 0.24448 68 2S 1.49048 -0.57537 -0.13763 -0.59581 -1.41045 69 2PX 0.00308 0.00732 0.00049 -0.00390 0.00655 70 2PY 0.06909 0.19149 0.02717 -0.02000 0.14800 71 2PZ -0.07532 -0.05759 -0.00358 0.10547 0.07298 72 3S 0.72490 0.23965 0.08972 0.70259 -1.60057 73 3PX -0.00005 0.00682 0.00845 0.03598 -0.01149 74 3PY -0.01831 0.04553 0.07493 0.48411 -0.26497 75 3PZ 0.13843 0.07590 0.16055 0.12060 -0.26947 76 4XX -0.94722 0.38310 0.05520 0.34733 0.90983 77 4YY -0.86105 0.48831 0.10644 0.40485 1.17067 78 4ZZ -0.96791 0.25250 0.07096 0.43534 0.95964 79 4XY 0.00459 0.00559 0.00403 0.00281 0.01384 80 4XZ 0.00133 0.00212 -0.00065 -0.00252 -0.00266 81 4YZ 0.03483 0.05137 -0.00171 -0.07613 -0.07157 82 9 C 1S 0.00000 0.27745 0.00000 -0.14017 0.00000 83 2S 0.00000 -1.62572 0.00000 0.93977 0.00000 84 2PX 0.00000 0.00320 0.00000 -0.00201 0.00000 85 2PY 0.00000 0.06805 0.00000 -0.07790 0.00000 86 2PZ -0.18517 0.00000 0.03325 0.00000 0.18937 87 3S 0.00000 -1.08865 0.00000 0.40641 0.00000 88 3PX 0.00000 -0.01685 0.00000 -0.02468 0.00000 89 3PY 0.00000 -0.31178 0.00000 -0.30798 0.00000 90 3PZ 0.14323 0.00000 0.02043 0.00000 -0.19572 91 4XX 0.00000 1.07495 0.00000 -0.52873 0.00000 92 4YY 0.00000 1.05120 0.00000 -0.59517 0.00000 93 4ZZ 0.00000 1.02392 0.00000 -0.75889 0.00000 94 4XY 0.00000 -0.00174 0.00000 -0.00479 0.00000 95 4XZ -0.00576 0.00000 0.00086 0.00000 0.00586 96 4YZ -0.14620 0.00000 0.01656 0.00000 0.14994 97 10 C 1S 0.24395 0.09683 -0.01375 0.08861 -0.24448 98 2S -1.49048 -0.57537 0.13763 -0.59581 1.41045 99 2PX -0.00308 0.00732 -0.00049 -0.00390 -0.00655 100 2PY -0.06909 0.19149 -0.02717 -0.02000 -0.14800 101 2PZ -0.07532 0.05759 -0.00358 -0.10547 0.07298 102 3S -0.72490 0.23965 -0.08972 0.70259 1.60057 103 3PX 0.00005 0.00682 -0.00845 0.03598 0.01149 104 3PY 0.01831 0.04553 -0.07493 0.48411 0.26497 105 3PZ 0.13843 -0.07590 0.16055 -0.12060 -0.26947 106 4XX 0.94722 0.38310 -0.05520 0.34733 -0.90983 107 4YY 0.86105 0.48831 -0.10644 0.40485 -1.17067 108 4ZZ 0.96791 0.25250 -0.07096 0.43534 -0.95964 109 4XY -0.00459 0.00559 -0.00403 0.00281 -0.01384 110 4XZ 0.00133 -0.00212 -0.00065 0.00252 -0.00266 111 4YZ 0.03483 -0.05137 -0.00171 0.07613 -0.07157 112 11 C 1S 0.24135 -0.18060 0.02603 0.09329 0.24449 113 2S -1.50195 1.16695 -0.22849 -0.43315 -1.40104 114 2PX 0.00275 0.00859 -0.00279 0.00982 -0.00730 115 2PY 0.07011 0.11914 0.01953 0.04973 -0.15956 116 2PZ -0.07001 -0.03278 -0.01676 -0.08483 -0.06235 117 3S -0.59084 0.06726 0.57097 -1.76379 -1.76673 118 3PX 0.00397 0.00725 0.01479 0.01669 0.00884 119 3PY 0.02566 0.39374 0.06759 0.92683 0.20429 120 3PZ 0.03673 0.27159 -0.36474 0.74037 0.30818 121 4XX 0.94051 -0.69494 0.11078 0.34787 0.90996 122 4YY 0.86032 -0.81648 0.15557 0.30137 1.16533 123 4ZZ 0.96725 -0.63033 0.14194 0.40764 0.95125 124 4XY -0.00400 -0.00697 0.00091 -0.00564 0.01274 125 4XZ -0.00311 -0.00367 0.00405 -0.00892 -0.00385 126 4YZ -0.03559 -0.05910 -0.02294 -0.11442 -0.05974 127 12 H 1S -0.10140 0.03346 -0.02211 -0.08327 -0.07753 128 2S 0.16465 -0.22933 0.14686 -0.16283 0.14882 129 13 H 1S -0.09953 -0.04083 -0.00305 -0.03699 0.08034 130 2S 0.14332 0.04830 -0.07033 0.11067 -0.13282 131 14 H 1S 0.00000 -0.12646 0.00000 0.01534 0.00000 132 2S 0.00000 0.11753 0.00000 -0.22724 0.00000 133 15 H 1S 0.09953 -0.04083 0.00305 -0.03699 -0.08034 134 2S -0.14332 0.04830 0.07033 0.11067 0.13282 135 16 H 1S 0.10140 0.03346 0.02211 -0.08327 0.07753 136 2S -0.16465 -0.22933 -0.14686 -0.16283 -0.14882 137 17 C 1S -0.00745 -0.04797 0.35791 0.20357 -0.03581 138 2S 0.07151 0.36984 -1.93911 -1.15200 0.20157 139 2PX 0.00164 -0.00065 0.00704 0.01360 -0.00042 140 2PY -0.00331 0.00223 -0.06355 -0.03854 0.00981 141 2PZ 0.00496 0.00038 0.11213 0.05033 -0.01239 142 3S 0.02470 -0.05990 -1.69457 -1.56733 0.12272 143 3PX -0.00671 0.03369 0.08277 0.03350 -0.02619 144 3PY 0.01442 0.17872 -0.12062 0.30467 0.01647 145 3PZ -0.01741 -0.05344 0.05179 -0.04812 -0.04795 146 4XX -0.02870 -0.21383 1.36582 0.71613 -0.13439 147 4YY -0.04141 -0.21848 1.33632 0.79620 -0.13897 148 4ZZ -0.03647 -0.16146 1.39824 0.93436 -0.14784 149 4XY -0.00044 0.00012 -0.01424 -0.01487 0.00253 150 4XZ -0.00016 0.01927 0.01688 0.05006 -0.00379 151 4YZ 0.00715 0.01448 -0.07215 -0.05409 0.01701 152 18 H 1S 0.00208 0.04960 -0.09206 0.02552 0.01119 153 2S 0.00455 -0.03335 0.35710 0.24952 -0.02575 154 19 H 1S 0.00547 0.05258 -0.07980 0.02729 0.01429 155 2S -0.01637 -0.00860 0.41053 0.28275 -0.05994 156 20 H 1S 0.00683 0.02398 -0.06771 -0.03750 0.01285 157 2S -0.01751 -0.06542 0.43649 0.16513 -0.04009 156 157 V V Eigenvalues -- 4.43248 4.72600 1 1 C 1S 0.16386 0.03693 2 2S -0.94940 -0.23184 3 2PX 0.02061 0.01411 4 2PY -0.04240 -0.01820 5 2PZ -0.04897 -0.03021 6 3S -1.35458 -0.36022 7 3PX -0.04027 -0.04929 8 3PY 0.11676 -0.04855 9 3PZ 0.11768 0.09040 10 4XX 0.58482 0.13366 11 4YY 0.67976 0.17801 12 4ZZ 0.75032 0.18387 13 4XY -0.01896 -0.01258 14 4XZ -0.04203 -0.01734 15 4YZ 0.08932 0.05089 16 2 H 1S 0.01536 0.00348 17 2S 0.21256 0.04282 18 3 H 1S -0.01909 0.00217 19 2S 0.19013 0.08270 20 4 H 1S 0.00625 -0.00356 21 2S 0.19536 0.00760 22 5 N 1S -0.21695 -0.04352 23 2S 0.28854 0.23936 24 2PX 0.04652 0.01838 25 2PY 0.03333 0.04883 26 2PZ 0.00000 0.00000 27 3S 2.71542 -0.28059 28 3PX -0.11414 0.02013 29 3PY 0.00410 0.58163 30 3PZ 0.00000 0.00000 31 4XX -0.63061 -0.09008 32 4YY -0.92860 -0.43263 33 4ZZ -0.84669 -0.24273 34 4XY 0.00460 -0.02434 35 4XZ 0.00000 0.00000 36 4YZ 0.00000 0.00000 37 6 C 1S 0.18985 0.27243 38 2S -1.28061 -1.36771 39 2PX 0.01181 -0.00373 40 2PY 0.07245 -0.06800 41 2PZ 0.00000 0.00000 42 3S -0.77649 -3.38237 43 3PX -0.02585 0.13748 44 3PY -0.75048 2.16225 45 3PZ 0.00000 0.00000 46 4XX 0.71652 0.92494 47 4YY 1.05281 1.23661 48 4ZZ 0.85161 1.33385 49 4XY 0.03601 0.02585 50 4XZ 0.00000 0.00000 51 4YZ 0.00000 0.00000 52 7 C 1S -0.02776 -0.21449 53 2S 0.28683 1.01156 54 2PX -0.00262 0.00116 55 2PY -0.11905 0.07087 56 2PZ -0.08674 -0.14696 57 3S -0.71808 3.67480 58 3PX 0.01184 -0.03030 59 3PY 0.64106 -0.81123 60 3PZ -0.35583 1.40004 61 4XX -0.11401 -0.73255 62 4YY -0.08991 -1.03408 63 4ZZ -0.26143 -0.90726 64 4XY -0.00262 -0.01921 65 4XZ -0.00236 -0.01020 66 4YZ -0.03549 -0.17433 67 8 C 1S -0.16196 0.18494 68 2S 0.81837 -0.85958 69 2PX 0.00005 0.00310 70 2PY 0.05205 0.07513 71 2PZ -0.13094 0.11293 72 3S 2.12397 -3.43221 73 3PX 0.02736 -0.03411 74 3PY 0.37642 -0.71777 75 3PZ 0.64322 -1.21384 76 4XX -0.58410 0.62019 77 4YY -0.65633 0.92192 78 4ZZ -0.70479 0.75872 79 4XY -0.00314 0.01486 80 4XZ 0.00621 -0.00477 81 4YZ 0.13198 -0.14238 82 9 C 1S 0.24170 -0.18643 83 2S -1.29832 0.82426 84 2PX 0.00678 -0.00689 85 2PY 0.15332 -0.14864 86 2PZ 0.00000 0.00000 87 3S -2.40890 3.29939 88 3PX -0.04414 0.06401 89 3PY -0.88267 1.46043 90 3PZ 0.00000 0.00000 91 4XX 0.87638 -0.63100 92 4YY 0.93381 -0.68279 93 4ZZ 1.17000 -0.95747 94 4XY 0.00222 -0.00276 95 4XZ 0.00000 0.00000 96 4YZ 0.00000 0.00000 97 10 C 1S -0.16196 0.18494 98 2S 0.81837 -0.85958 99 2PX 0.00005 0.00310 100 2PY 0.05205 0.07513 101 2PZ 0.13094 -0.11293 102 3S 2.12397 -3.43221 103 3PX 0.02736 -0.03411 104 3PY 0.37642 -0.71777 105 3PZ -0.64322 1.21384 106 4XX -0.58410 0.62019 107 4YY -0.65633 0.92192 108 4ZZ -0.70479 0.75872 109 4XY -0.00314 0.01486 110 4XZ -0.00621 0.00477 111 4YZ -0.13198 0.14238 112 11 C 1S -0.02776 -0.21449 113 2S 0.28683 1.01156 114 2PX -0.00262 0.00116 115 2PY -0.11905 0.07087 116 2PZ 0.08674 0.14696 117 3S -0.71808 3.67480 118 3PX 0.01184 -0.03030 119 3PY 0.64106 -0.81123 120 3PZ 0.35583 -1.40004 121 4XX -0.11401 -0.73255 122 4YY -0.08991 -1.03408 123 4ZZ -0.26143 -0.90726 124 4XY -0.00262 -0.01921 125 4XZ 0.00236 0.01020 126 4YZ 0.03549 0.17433 127 12 H 1S -0.00464 0.10426 128 2S -0.18087 0.15214 129 13 H 1S 0.04832 -0.07491 130 2S 0.01684 -0.11686 131 14 H 1S -0.09527 0.08040 132 2S 0.01320 0.16113 133 15 H 1S 0.04832 -0.07491 134 2S 0.01684 -0.11686 135 16 H 1S -0.00464 0.10426 136 2S -0.18087 0.15214 137 17 C 1S 0.16386 0.03693 138 2S -0.94940 -0.23184 139 2PX 0.02061 0.01411 140 2PY -0.04240 -0.01820 141 2PZ 0.04897 0.03021 142 3S -1.35458 -0.36022 143 3PX -0.04027 -0.04929 144 3PY 0.11676 -0.04855 145 3PZ -0.11768 -0.09040 146 4XX 0.58482 0.13366 147 4YY 0.67976 0.17801 148 4ZZ 0.75032 0.18387 149 4XY -0.01896 -0.01258 150 4XZ 0.04203 0.01734 151 4YZ -0.08932 -0.05089 152 18 H 1S 0.01536 0.00348 153 2S 0.21256 0.04282 154 19 H 1S 0.00625 -0.00356 155 2S 0.19536 0.00760 156 20 H 1S -0.01909 0.00217 157 2S 0.19013 0.08270 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04981 2 2S -0.05502 0.30797 3 2PX 0.00192 -0.00159 0.41782 4 2PY -0.00633 0.00939 0.00505 0.40208 5 2PZ -0.01096 0.01568 0.00916 -0.03815 0.37176 6 3S -0.16567 0.26745 -0.01257 0.00895 0.03188 7 3PX 0.00429 -0.00726 0.18708 0.00334 0.00879 8 3PY -0.00581 0.01317 0.00344 0.17316 -0.02847 9 3PZ -0.01181 0.02141 0.00933 -0.03253 0.15461 10 4XX -0.01816 -0.00084 -0.01175 -0.00680 0.01742 11 4YY -0.01800 -0.00087 0.00465 0.02180 -0.00879 12 4ZZ -0.01696 -0.00267 0.00732 -0.01407 -0.00748 13 4XY -0.00022 0.00039 -0.00705 0.00598 -0.00109 14 4XZ -0.00034 0.00071 0.01967 -0.00118 0.00932 15 4YZ 0.00131 -0.00223 -0.00113 -0.01103 -0.01589 16 2 H 1S -0.05477 0.10734 0.18589 -0.08238 0.17724 17 2S -0.00915 0.02858 0.15939 -0.06897 0.13443 18 3 H 1S -0.05454 0.10638 0.03251 0.26428 -0.05667 19 2S -0.00879 0.02588 0.03018 0.21963 -0.05191 20 4 H 1S -0.05411 0.10449 -0.24388 -0.04728 0.09453 21 2S -0.00647 0.02167 -0.21010 -0.03968 0.07208 22 5 N 1S 0.01003 -0.01797 -0.00788 0.03178 0.05141 23 2S -0.01910 0.03305 0.01772 -0.06829 -0.11366 24 2PX 0.01168 -0.02469 0.01511 0.02901 0.04544 25 2PY -0.03131 0.06505 0.02117 -0.07372 -0.14362 26 2PZ -0.05563 0.11488 0.03817 -0.14734 -0.23577 27 3S -0.00164 0.00708 0.01653 -0.09135 -0.11927 28 3PX 0.00777 -0.01680 -0.02135 0.02012 0.02811 29 3PY -0.01252 0.02854 0.00609 -0.03823 -0.06565 30 3PZ -0.02432 0.04883 0.01455 -0.05621 -0.09212 31 4XX 0.00107 -0.00211 -0.00349 0.00132 0.00295 32 4YY -0.00010 -0.00129 0.00074 0.01155 -0.00146 33 4ZZ -0.00474 0.00762 0.00290 -0.00811 0.00399 34 4XY 0.00104 -0.00191 0.00506 0.00086 0.00306 35 4XZ 0.00195 -0.00351 0.00905 0.00299 0.00476 36 4YZ -0.00440 0.00809 0.00143 0.00398 -0.00736 37 6 C 1S -0.00358 0.00791 0.00111 -0.01351 -0.00861 38 2S 0.00734 -0.01713 -0.00115 0.03162 0.02073 39 2PX 0.00051 -0.00028 -0.03366 0.00403 0.00209 40 2PY 0.01359 -0.03194 -0.00455 0.04723 0.04651 41 2PZ 0.00591 -0.01767 -0.00209 0.01768 0.01606 42 3S 0.00849 -0.02189 -0.00590 0.06731 0.00600 43 3PX -0.00157 0.00345 -0.02552 -0.00092 -0.00296 44 3PY 0.00314 -0.00183 -0.00622 0.02046 0.02059 45 3PZ 0.01027 -0.00968 0.00472 -0.00336 -0.04746 46 4XX -0.00052 0.00102 -0.00001 -0.00085 -0.00080 47 4YY 0.00029 -0.00020 -0.00007 -0.00224 0.00039 48 4ZZ -0.00043 0.00085 0.00041 -0.00140 -0.00226 49 4XY 0.00062 -0.00142 0.00038 0.00151 0.00237 50 4XZ -0.00009 0.00015 0.00088 -0.00007 -0.00029 51 4YZ -0.00198 0.00400 0.00098 -0.00749 -0.00855 52 7 C 1S 0.00170 -0.00425 -0.00094 0.00710 0.00772 53 2S -0.00394 0.00824 0.00190 -0.01453 -0.01518 54 2PX -0.00300 0.00641 -0.00123 -0.00726 -0.01036 55 2PY -0.00505 0.01288 0.00352 -0.01975 -0.02430 56 2PZ -0.00614 0.01601 0.00342 -0.01927 -0.02714 57 3S -0.00098 0.01424 0.00314 -0.04187 -0.05104 58 3PX -0.00219 0.00515 0.00119 -0.00599 -0.00918 59 3PY -0.00070 0.00509 0.00527 -0.01187 -0.02860 60 3PZ -0.00092 0.01068 0.00337 -0.01734 -0.03112 61 4XX 0.00002 -0.00033 -0.00022 0.00038 0.00041 62 4YY 0.00038 -0.00079 0.00010 0.00175 0.00110 63 4ZZ 0.00001 0.00015 0.00007 -0.00078 -0.00036 64 4XY 0.00001 0.00004 -0.00134 0.00009 0.00000 65 4XZ -0.00001 0.00010 -0.00116 -0.00004 -0.00014 66 4YZ 0.00011 0.00004 0.00018 0.00059 -0.00037 67 8 C 1S -0.00071 0.00172 0.00041 -0.00316 -0.00297 68 2S 0.00179 -0.00423 -0.00105 0.00715 0.00661 69 2PX 0.00020 -0.00147 0.01160 0.00074 0.00105 70 2PY 0.00276 -0.00731 -0.00244 0.01235 0.01374 71 2PZ 0.00103 -0.00166 -0.00059 0.00067 0.00148 72 3S 0.00179 -0.00471 0.00273 0.01487 0.00541 73 3PX 0.00019 -0.00117 0.01102 0.00068 0.00066 74 3PY 0.00177 -0.00386 0.00012 0.00878 0.00218 75 3PZ -0.00118 0.00033 -0.00023 0.00036 0.00557 76 4XX -0.00003 0.00004 0.00000 -0.00012 -0.00019 77 4YY -0.00009 0.00015 0.00001 -0.00029 0.00005 78 4ZZ -0.00008 0.00020 0.00007 -0.00031 -0.00058 79 4XY -0.00018 0.00039 0.00006 -0.00040 -0.00056 80 4XZ 0.00005 -0.00012 -0.00008 0.00009 0.00015 81 4YZ -0.00032 0.00070 0.00013 -0.00096 -0.00124 82 9 C 1S -0.00039 0.00105 0.00031 -0.00121 0.00088 83 2S 0.00084 -0.00223 -0.00046 0.00257 -0.00225 84 2PX 0.00212 -0.00524 0.00257 0.00470 0.00691 85 2PY 0.00097 -0.00229 -0.00087 0.00205 -0.00262 86 2PZ 0.00015 -0.00169 -0.00061 0.00285 -0.00587 87 3S 0.00170 -0.00444 -0.00405 0.00550 0.00294 88 3PX 0.00198 -0.00489 0.00045 0.00441 0.00661 89 3PY 0.00042 -0.00188 -0.00310 0.00154 0.00121 90 3PZ -0.00036 -0.00029 -0.00079 0.00216 0.00312 91 4XX -0.00003 0.00005 0.00005 -0.00004 0.00001 92 4YY -0.00006 0.00015 0.00000 -0.00015 0.00076 93 4ZZ 0.00001 -0.00001 -0.00002 0.00000 -0.00027 94 4XY -0.00002 0.00004 0.00011 -0.00006 -0.00001 95 4XZ -0.00001 0.00007 -0.00049 -0.00005 -0.00001 96 4YZ -0.00017 0.00032 0.00006 -0.00046 -0.00003 97 10 C 1S 0.00067 -0.00214 -0.00054 0.00267 -0.00166 98 2S -0.00163 0.00359 0.00045 -0.00496 0.00405 99 2PX -0.00018 0.00118 -0.00492 -0.00087 0.00056 100 2PY -0.00261 0.00816 0.00209 -0.00976 0.00852 101 2PZ -0.00016 0.00105 0.00045 -0.00067 0.00313 102 3S -0.00195 0.01056 0.01054 -0.01650 0.01102 103 3PX -0.00008 0.00103 -0.00540 -0.00060 0.00023 104 3PY -0.00105 0.00609 0.00512 -0.00734 0.01118 105 3PZ -0.00189 0.00156 -0.00332 -0.00194 0.01679 106 4XX -0.00003 -0.00024 -0.00020 0.00025 -0.00005 107 4YY 0.00009 0.00005 0.00020 0.00015 -0.00016 108 4ZZ 0.00007 -0.00030 -0.00005 0.00021 -0.00030 109 4XY -0.00016 0.00047 -0.00053 -0.00038 -0.00056 110 4XZ -0.00006 0.00015 0.00003 -0.00012 -0.00026 111 4YZ 0.00007 -0.00023 -0.00016 0.00038 -0.00118 112 11 C 1S -0.00255 0.00611 0.00124 -0.00883 0.00103 113 2S 0.00547 -0.01276 -0.00138 0.01903 -0.00426 114 2PX -0.00226 0.00639 -0.01094 -0.00426 -0.00859 115 2PY 0.00746 -0.02096 -0.00346 0.02582 -0.00641 116 2PZ 0.00155 -0.00359 -0.00285 0.00295 -0.03151 117 3S 0.00260 -0.01571 -0.01476 0.03804 0.02612 118 3PX -0.00198 0.00534 0.00211 -0.00485 -0.00503 119 3PY 0.00150 -0.00286 0.00372 0.00517 0.02198 120 3PZ 0.00655 -0.01096 0.00310 0.01649 -0.04845 121 4XX -0.00025 0.00051 0.00000 -0.00050 -0.00007 122 4YY -0.00023 0.00000 -0.00010 -0.00087 0.00203 123 4ZZ 0.00016 -0.00030 -0.00001 0.00084 -0.00274 124 4XY 0.00003 -0.00012 0.00048 0.00020 0.00018 125 4XZ 0.00000 -0.00007 0.00149 0.00001 0.00005 126 4YZ -0.00008 0.00030 -0.00005 -0.00114 -0.00225 127 12 H 1S 0.00342 -0.00932 -0.00116 0.00739 -0.01784 128 2S -0.00249 0.00304 -0.00294 -0.01376 -0.00457 129 13 H 1S 0.00011 -0.00034 0.00029 -0.00012 0.00271 130 2S 0.00115 -0.00153 0.00144 0.00187 -0.00075 131 14 H 1S -0.00043 0.00090 0.00021 -0.00061 0.00258 132 2S -0.00068 0.00153 -0.00025 -0.00165 0.00554 133 15 H 1S -0.00148 0.00314 0.00077 -0.00397 -0.00599 134 2S -0.00262 0.00545 0.00109 -0.00873 -0.00975 135 16 H 1S -0.00033 -0.00012 0.00010 -0.00367 -0.00117 136 2S 0.00047 0.00032 0.00060 -0.00280 -0.00348 137 17 C 1S -0.00397 0.00750 0.00027 0.00259 -0.01622 138 2S 0.00750 -0.01757 -0.00100 -0.00753 0.03834 139 2PX 0.00027 -0.00100 -0.01215 -0.00334 0.00627 140 2PY 0.00259 -0.00753 -0.00334 -0.03133 -0.00976 141 2PZ 0.01622 -0.03834 -0.00627 0.00976 0.06873 142 3S 0.00968 -0.01787 0.00425 -0.01370 0.07413 143 3PX -0.00063 -0.00059 -0.00713 -0.00296 0.00699 144 3PY 0.00558 -0.01042 -0.00572 -0.02369 -0.00507 145 3PZ 0.00821 -0.01679 -0.00501 0.01044 0.04374 146 4XX -0.00093 0.00143 -0.00002 -0.00076 -0.00154 147 4YY 0.00127 -0.00313 -0.00102 0.00151 0.00719 148 4ZZ -0.00131 0.00262 0.00017 -0.00108 -0.00873 149 4XY -0.00008 0.00027 0.00114 -0.00132 -0.00109 150 4XZ 0.00082 -0.00181 0.00059 0.00139 0.00270 151 4YZ -0.00110 0.00256 0.00085 -0.00158 -0.00522 152 18 H 1S -0.00726 0.01712 0.00005 -0.00682 -0.02864 153 2S -0.00951 0.02235 0.00095 -0.00626 -0.05039 154 19 H 1S -0.00140 0.00389 0.00613 0.00039 -0.00776 155 2S -0.00178 0.00363 -0.00475 0.00413 -0.01503 156 20 H 1S 0.00723 -0.01755 -0.00301 -0.00836 0.02645 157 2S 0.00294 -0.00995 -0.00010 0.01073 0.01997 6 7 8 9 10 6 3S 0.25349 7 3PX -0.01166 0.08878 8 3PY 0.00909 0.00143 0.07860 9 3PZ 0.02026 0.00638 -0.01728 0.06915 10 4XX 0.00181 -0.00452 -0.00348 0.00708 0.00155 11 4YY 0.00003 0.00190 0.00962 -0.00459 -0.00073 12 4ZZ -0.00326 0.00284 -0.00553 -0.00178 -0.00030 13 4XY 0.00079 -0.00358 0.00245 -0.00079 -0.00007 14 4XZ 0.00122 0.00734 -0.00085 0.00398 -0.00051 15 4YZ -0.00342 -0.00071 -0.00384 -0.00579 -0.00062 16 2 H 1S 0.09847 0.07907 -0.03752 0.08402 0.00282 17 2S 0.02739 0.06178 -0.03221 0.06094 0.00060 18 3 H 1S 0.09250 0.01180 0.11769 -0.02918 -0.00730 19 2S 0.01919 0.01201 0.09450 -0.02875 -0.00675 20 4 H 1S 0.10186 -0.10593 -0.02091 0.04314 0.01285 21 2S 0.02267 -0.08061 -0.01936 0.03167 0.01224 22 5 N 1S 0.01064 -0.00423 0.00328 0.00721 0.00278 23 2S -0.02777 0.00859 -0.00766 -0.01626 -0.00606 24 2PX -0.02725 0.04047 0.01239 0.01606 0.01077 25 2PY 0.04932 0.00707 -0.03261 -0.05065 -0.00467 26 2PZ 0.10671 0.01293 -0.05541 -0.09518 -0.00977 27 3S -0.06511 0.01105 -0.00772 -0.01127 -0.00583 28 3PX -0.02032 0.01858 0.00841 0.01007 0.00905 29 3PY 0.02434 0.00397 -0.01979 -0.02440 -0.00148 30 3PZ 0.04249 0.00397 -0.02042 -0.03577 -0.00391 31 4XX 0.00061 -0.00184 -0.00042 -0.00003 0.00018 32 4YY -0.00155 0.00026 0.00482 -0.00136 -0.00027 33 4ZZ 0.00787 0.00127 -0.00374 0.00216 0.00030 34 4XY -0.00174 0.00315 0.00007 0.00143 -0.00010 35 4XZ -0.00361 0.00417 0.00124 0.00191 -0.00007 36 4YZ 0.00847 0.00072 0.00246 -0.00351 -0.00035 37 6 C 1S 0.00632 -0.00106 -0.00902 -0.00115 0.00025 38 2S -0.01342 0.00112 0.01694 0.00400 -0.00035 39 2PX 0.00775 -0.03800 0.00832 -0.00808 0.00232 40 2PY -0.05054 -0.00211 0.02584 0.02694 -0.00071 41 2PZ -0.04389 -0.00716 0.00489 0.02199 -0.00099 42 3S -0.01330 0.00063 0.02905 -0.00569 -0.00052 43 3PX 0.00889 -0.02582 0.00296 -0.00675 0.00123 44 3PY 0.00589 0.00003 0.00081 0.00373 0.00116 45 3PZ -0.00974 0.00193 0.00003 -0.01947 -0.00231 46 4XX 0.00127 0.00019 -0.00076 -0.00036 0.00010 47 4YY -0.00247 -0.00014 0.00051 0.00154 -0.00010 48 4ZZ 0.00200 -0.00004 -0.00174 -0.00160 -0.00005 49 4XY -0.00215 0.00264 0.00069 0.00125 0.00053 50 4XZ -0.00035 0.00003 0.00045 -0.00026 -0.00003 51 4YZ 0.00445 0.00044 -0.00332 -0.00388 -0.00029 52 7 C 1S -0.00692 -0.00098 0.00279 0.00546 0.00010 53 2S 0.01393 0.00156 -0.00668 -0.01050 -0.00029 54 2PX 0.02267 -0.01868 -0.00687 -0.00870 -0.00201 55 2PY 0.03066 0.00498 -0.00877 -0.02108 0.00016 56 2PZ 0.03719 0.00677 -0.00748 -0.02303 0.00007 57 3S 0.02667 0.00378 -0.02093 -0.02844 -0.00097 58 3PX 0.01754 -0.01478 -0.00530 -0.00699 -0.00207 59 3PY 0.01150 0.00340 -0.00343 -0.01629 -0.00100 60 3PZ 0.02243 0.00418 -0.00840 -0.01873 -0.00051 61 4XX -0.00071 -0.00023 0.00016 0.00040 0.00001 62 4YY -0.00124 0.00007 0.00090 0.00069 -0.00004 63 4ZZ 0.00042 0.00006 -0.00033 -0.00031 0.00003 64 4XY 0.00008 -0.00135 0.00043 -0.00032 0.00008 65 4XZ 0.00043 -0.00132 0.00020 -0.00039 0.00005 66 4YZ 0.00093 0.00036 0.00025 -0.00070 -0.00001 67 8 C 1S 0.00387 0.00039 -0.00166 -0.00202 0.00004 68 2S -0.00797 -0.00072 0.00381 0.00436 -0.00010 69 2PX 0.00303 0.01512 -0.00790 0.00447 -0.00057 70 2PY -0.01949 -0.00336 0.00505 0.01208 -0.00023 71 2PZ -0.00197 0.00066 0.00443 0.00014 -0.00006 72 3S -0.00856 -0.00003 0.00709 0.00347 -0.00064 73 3PX 0.00184 0.01284 -0.00568 0.00331 -0.00050 74 3PY -0.00803 -0.00131 0.00456 0.00266 -0.00038 75 3PZ 0.00006 -0.00013 0.00066 0.00205 0.00021 76 4XX 0.00018 -0.00009 -0.00007 -0.00012 -0.00001 77 4YY 0.00009 0.00010 -0.00005 0.00014 0.00002 78 4ZZ 0.00052 0.00004 -0.00036 -0.00054 -0.00001 79 4XY 0.00113 -0.00123 -0.00022 -0.00050 -0.00013 80 4XZ -0.00038 0.00062 -0.00004 0.00021 0.00006 81 4YZ 0.00139 0.00016 -0.00055 -0.00091 0.00000 82 9 C 1S 0.00116 0.00040 0.00071 0.00061 0.00013 83 2S -0.00254 -0.00074 -0.00150 -0.00175 -0.00032 84 2PX -0.01369 0.02368 -0.00178 0.00877 0.00151 85 2PY -0.00365 -0.00151 -0.00036 -0.00429 -0.00043 86 2PZ -0.00486 -0.00221 -0.00738 -0.00262 -0.00057 87 3S -0.00520 -0.00237 -0.00147 0.00060 -0.00011 88 3PX -0.01159 0.01910 -0.00096 0.00737 0.00158 89 3PY -0.00177 -0.00178 0.00060 -0.00049 0.00008 90 3PZ -0.00187 -0.00129 -0.00379 0.00120 -0.00009 91 4XX 0.00004 0.00002 0.00001 0.00002 0.00000 92 4YY -0.00002 0.00005 0.00043 0.00062 0.00004 93 4ZZ 0.00012 0.00000 -0.00018 -0.00026 -0.00001 94 4XY 0.00000 0.00006 -0.00003 0.00005 -0.00002 95 4XZ -0.00038 -0.00056 0.00041 -0.00012 0.00002 96 4YZ 0.00044 0.00005 -0.00023 -0.00009 0.00002 97 10 C 1S -0.00201 -0.00085 -0.00164 -0.00061 -0.00026 98 2S 0.00447 0.00140 0.00260 0.00169 0.00046 99 2PX -0.00843 -0.00323 0.00585 0.00049 0.00016 100 2PY 0.01156 0.00413 0.01141 0.00410 0.00106 101 2PZ 0.00434 0.00141 0.00378 0.00285 0.00035 102 3S 0.00586 0.00405 0.00013 0.00756 0.00021 103 3PX -0.00618 -0.00242 0.00373 0.00058 0.00011 104 3PY 0.00406 0.00226 0.00217 0.00631 0.00033 105 3PZ 0.00198 -0.00097 -0.00032 0.00799 0.00089 106 4XX -0.00029 -0.00026 -0.00004 -0.00003 -0.00002 107 4YY 0.00009 0.00022 0.00019 0.00001 0.00000 108 4ZZ -0.00034 -0.00009 -0.00030 -0.00019 -0.00003 109 4XY 0.00068 -0.00189 0.00030 -0.00062 -0.00011 110 4XZ 0.00037 -0.00070 0.00006 -0.00031 -0.00006 111 4YZ -0.00004 -0.00013 -0.00052 -0.00084 -0.00008 112 11 C 1S 0.00664 0.00132 -0.00135 0.00078 0.00040 113 2S -0.01241 -0.00181 0.00316 -0.00323 -0.00099 114 2PX 0.00590 -0.03475 0.00770 -0.01075 -0.00159 115 2PY -0.02608 -0.00516 -0.01126 -0.00309 -0.00181 116 2PZ 0.00619 -0.00164 -0.01175 -0.02221 -0.00179 117 3S -0.01512 -0.00736 0.00638 0.00988 0.00097 118 3PX 0.00537 -0.02282 0.00518 -0.00729 -0.00182 119 3PY -0.01230 -0.00103 -0.00422 0.01318 -0.00009 120 3PZ -0.00838 0.00088 0.00657 -0.02390 -0.00282 121 4XX 0.00044 0.00001 0.00014 0.00009 0.00004 122 4YY -0.00050 0.00000 0.00019 0.00120 0.00007 123 4ZZ 0.00038 -0.00004 -0.00069 -0.00177 -0.00014 124 4XY 0.00032 -0.00017 0.00005 -0.00009 0.00002 125 4XZ -0.00037 0.00145 -0.00018 0.00028 -0.00005 126 4YZ 0.00101 -0.00008 -0.00137 -0.00154 -0.00007 127 12 H 1S -0.00373 -0.00237 -0.01354 -0.01394 -0.00160 128 2S 0.01064 -0.00178 -0.02091 -0.00836 -0.00017 129 13 H 1S 0.00020 0.00032 0.00000 0.00235 0.00015 130 2S -0.00189 0.00049 0.00061 0.00114 -0.00009 131 14 H 1S 0.00127 0.00008 0.00085 0.00310 0.00020 132 2S 0.00149 0.00034 0.00233 0.00487 0.00044 133 15 H 1S 0.00702 0.00053 -0.00391 -0.00473 0.00003 134 2S 0.01098 0.00088 -0.00643 -0.00742 0.00005 135 16 H 1S -0.00404 -0.00181 -0.00189 0.00143 -0.00016 136 2S -0.00385 -0.00111 -0.00131 0.00141 -0.00013 137 17 C 1S 0.00968 -0.00063 0.00558 -0.00821 -0.00093 138 2S -0.01787 -0.00059 -0.01042 0.01679 0.00143 139 2PX 0.00425 -0.00713 -0.00572 0.00501 -0.00002 140 2PY -0.01370 -0.00296 -0.02369 -0.01044 -0.00076 141 2PZ -0.07413 -0.00699 0.00507 0.04374 0.00154 142 3S -0.01025 0.00018 -0.01566 0.02850 0.00312 143 3PX 0.00018 0.00027 -0.00342 0.00497 0.00073 144 3PY -0.01566 -0.00342 -0.01424 -0.00311 -0.00027 145 3PZ -0.02850 -0.00497 0.00311 0.02243 0.00133 146 4XX 0.00312 0.00073 -0.00027 -0.00133 0.00019 147 4YY -0.00372 -0.00065 0.00003 0.00280 0.00018 148 4ZZ 0.00079 -0.00042 0.00038 -0.00244 -0.00047 149 4XY 0.00018 0.00003 -0.00071 -0.00056 -0.00022 150 4XZ -0.00351 0.00185 0.00089 0.00152 0.00047 151 4YZ 0.00436 0.00045 -0.00130 -0.00327 -0.00014 152 18 H 1S 0.03605 -0.00261 -0.00555 -0.01600 -0.00158 153 2S 0.03899 -0.00853 -0.00298 -0.02492 -0.00354 154 19 H 1S 0.00828 0.00919 0.00112 -0.00689 0.00123 155 2S 0.00277 0.01205 0.00438 -0.00774 0.00248 156 20 H 1S -0.02415 -0.00332 -0.01291 0.00828 0.00024 157 2S -0.01562 -0.00172 -0.00104 0.00537 -0.00034 11 12 13 14 15 11 4YY 0.00187 12 4ZZ -0.00062 0.00145 13 4XY 0.00029 -0.00024 0.00042 14 4XZ 0.00014 0.00035 0.00012 0.00238 15 4YZ -0.00009 0.00071 -0.00013 -0.00037 0.00128 16 2 H 1S -0.00575 0.00271 -0.00351 0.01563 -0.00635 17 2S -0.00457 0.00389 -0.00189 0.01622 -0.00456 18 3 H 1S 0.01601 -0.00882 0.00375 0.00063 -0.00584 19 2S 0.01424 -0.00736 0.00322 0.00104 -0.00397 20 4 H 1S -0.00758 -0.00563 0.00223 -0.01208 -0.00319 21 2S -0.00710 -0.00494 0.00020 -0.01561 -0.00225 22 5 N 1S 0.00051 -0.00495 0.00128 0.00247 -0.00513 23 2S -0.00112 0.01123 -0.00279 -0.00549 0.01134 24 2PX -0.00274 -0.00686 -0.01162 -0.02747 -0.00451 25 2PY -0.01191 0.01431 -0.00107 -0.00432 0.00144 26 2PZ 0.00261 0.00355 -0.00366 -0.00498 0.01672 27 3S -0.00097 0.01239 -0.00410 -0.00768 0.01491 28 3PX -0.00267 -0.00543 -0.00841 -0.02307 -0.00310 29 3PY -0.00647 0.00647 -0.00076 -0.00318 0.00000 30 3PZ 0.00117 0.00125 -0.00144 -0.00198 0.00663 31 4XX -0.00006 -0.00032 0.00029 0.00040 -0.00037 32 4YY 0.00085 -0.00050 0.00009 -0.00010 -0.00021 33 4ZZ -0.00072 0.00031 -0.00018 0.00014 -0.00017 34 4XY 0.00026 -0.00015 0.00005 0.00046 -0.00003 35 4XZ 0.00006 0.00011 -0.00012 0.00056 -0.00034 36 4YZ 0.00043 -0.00017 0.00003 -0.00013 0.00018 37 6 C 1S -0.00182 0.00135 -0.00025 -0.00042 0.00009 38 2S 0.00442 -0.00323 0.00056 0.00126 0.00009 39 2PX -0.00063 -0.00134 -0.00279 -0.00477 -0.00069 40 2PY 0.01009 -0.00606 0.00063 0.00240 0.00357 41 2PZ 0.00192 -0.00097 0.00018 0.00011 0.00047 42 3S 0.00475 -0.00404 0.00119 0.00014 -0.00178 43 3PX -0.00085 -0.00037 -0.00126 -0.00245 -0.00043 44 3PY 0.00093 -0.00284 0.00035 -0.00030 -0.00234 45 3PZ 0.00166 0.00022 -0.00022 -0.00110 0.00285 46 4XX -0.00029 0.00010 -0.00007 -0.00023 -0.00014 47 4YY 0.00023 0.00012 -0.00002 0.00013 0.00054 48 4ZZ -0.00036 0.00019 0.00001 -0.00003 -0.00026 49 4XY -0.00006 -0.00036 -0.00053 -0.00141 -0.00013 50 4XZ 0.00001 0.00002 -0.00005 0.00003 0.00001 51 4YZ -0.00005 0.00019 -0.00016 -0.00019 0.00060 52 7 C 1S 0.00077 -0.00047 0.00010 0.00024 0.00010 53 2S -0.00157 0.00087 -0.00015 -0.00033 -0.00018 54 2PX 0.00015 0.00143 0.00142 0.00548 0.00039 55 2PY -0.00193 0.00122 -0.00030 -0.00075 -0.00052 56 2PZ -0.00203 0.00135 -0.00022 -0.00059 -0.00014 57 3S -0.00268 0.00178 -0.00086 -0.00200 0.00134 58 3PX 0.00039 0.00130 0.00156 0.00546 0.00050 59 3PY 0.00024 0.00071 -0.00030 -0.00049 0.00139 60 3PZ -0.00093 0.00058 -0.00039 -0.00109 0.00077 61 4XX 0.00006 -0.00002 -0.00001 -0.00001 0.00003 62 4YY 0.00027 -0.00015 0.00004 0.00009 0.00007 63 4ZZ -0.00018 0.00011 -0.00001 -0.00004 -0.00009 64 4XY -0.00002 -0.00004 -0.00007 -0.00016 -0.00002 65 4XZ -0.00003 -0.00002 -0.00005 -0.00007 -0.00002 66 4YZ 0.00010 -0.00007 0.00001 0.00003 0.00002 67 8 C 1S -0.00035 0.00023 -0.00006 -0.00009 -0.00001 68 2S 0.00084 -0.00050 0.00012 0.00018 0.00009 69 2PX 0.00034 0.00009 0.00063 0.00091 0.00022 70 2PY 0.00121 -0.00104 0.00016 0.00035 0.00030 71 2PZ 0.00045 0.00013 -0.00004 -0.00010 0.00013 72 3S 0.00194 -0.00073 0.00027 0.00081 0.00034 73 3PX 0.00030 0.00013 0.00049 0.00082 0.00018 74 3PY 0.00113 -0.00059 0.00013 0.00032 0.00041 75 3PZ -0.00041 0.00035 0.00004 0.00015 -0.00054 76 4XX 0.00001 0.00000 0.00000 0.00003 0.00001 77 4YY -0.00006 0.00002 -0.00001 -0.00003 0.00000 78 4ZZ -0.00003 0.00002 0.00000 -0.00001 -0.00003 79 4XY 0.00002 0.00010 0.00009 0.00037 0.00003 80 4XZ -0.00002 -0.00004 -0.00003 -0.00016 -0.00001 81 4YZ -0.00011 0.00006 -0.00001 -0.00002 0.00000 82 9 C 1S -0.00018 0.00010 -0.00001 0.00004 0.00004 83 2S 0.00041 -0.00018 0.00003 -0.00008 -0.00011 84 2PX -0.00018 -0.00121 -0.00087 -0.00450 -0.00021 85 2PY 0.00060 -0.00011 0.00011 0.00007 -0.00035 86 2PZ 0.00011 -0.00046 0.00010 -0.00011 -0.00032 87 3S 0.00095 -0.00087 0.00006 -0.00021 -0.00018 88 3PX -0.00024 -0.00117 -0.00098 -0.00449 -0.00025 89 3PY 0.00019 -0.00023 0.00010 -0.00002 -0.00015 90 3PZ 0.00003 -0.00029 0.00005 0.00007 -0.00051 91 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 92 4YY -0.00001 0.00000 -0.00001 0.00002 0.00006 93 4ZZ -0.00001 0.00000 0.00000 -0.00001 -0.00003 94 4XY 0.00000 0.00001 0.00002 0.00006 0.00001 95 4XZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 96 4YZ -0.00005 0.00002 0.00000 0.00001 0.00000 97 10 C 1S 0.00008 -0.00012 0.00004 -0.00011 -0.00028 98 2S -0.00017 0.00012 -0.00007 0.00022 0.00058 99 2PX -0.00012 -0.00011 -0.00014 0.00004 0.00005 100 2PY -0.00020 0.00055 -0.00018 0.00043 0.00139 101 2PZ -0.00010 0.00018 -0.00008 0.00009 0.00036 102 3S -0.00004 0.00049 -0.00039 0.00130 0.00139 103 3PX -0.00006 -0.00012 0.00003 -0.00003 0.00006 104 3PY 0.00017 0.00012 -0.00021 0.00075 0.00062 105 3PZ -0.00032 -0.00031 -0.00001 0.00025 -0.00043 106 4XX 0.00003 -0.00002 0.00001 0.00002 -0.00001 107 4YY 0.00000 0.00002 -0.00001 -0.00003 0.00001 108 4ZZ 0.00001 -0.00001 0.00000 -0.00001 -0.00004 109 4XY 0.00000 0.00009 0.00006 0.00034 0.00002 110 4XZ 0.00002 0.00004 0.00003 0.00015 0.00001 111 4YZ 0.00013 -0.00007 0.00000 -0.00003 0.00001 112 11 C 1S -0.00044 0.00015 -0.00018 0.00020 0.00074 113 2S 0.00104 -0.00020 0.00037 -0.00032 -0.00122 114 2PX 0.00004 0.00113 0.00056 0.00498 0.00002 115 2PY 0.00155 -0.00128 0.00047 -0.00073 -0.00239 116 2PZ 0.00276 -0.00102 -0.00007 -0.00083 0.00073 117 3S -0.00050 -0.00090 0.00085 -0.00079 -0.00439 118 3PX 0.00024 0.00126 0.00077 0.00555 0.00011 119 3PY 0.00035 -0.00031 -0.00001 0.00070 -0.00114 120 3PZ 0.00347 -0.00041 0.00017 -0.00071 0.00237 121 4XX -0.00003 0.00002 -0.00002 0.00000 0.00007 122 4YY 0.00009 -0.00006 0.00000 0.00010 0.00013 123 4ZZ 0.00001 0.00002 0.00001 -0.00010 -0.00011 124 4XY 0.00000 -0.00001 -0.00007 -0.00006 -0.00002 125 4XZ 0.00003 0.00002 0.00004 0.00008 0.00001 126 4YZ -0.00008 0.00008 -0.00002 -0.00008 -0.00004 127 12 H 1S 0.00142 -0.00056 0.00010 -0.00060 -0.00112 128 2S -0.00078 0.00007 -0.00024 -0.00061 -0.00142 129 13 H 1S -0.00032 0.00014 -0.00003 0.00004 -0.00011 130 2S -0.00038 0.00033 -0.00001 -0.00007 -0.00024 131 14 H 1S -0.00017 0.00001 -0.00003 0.00012 0.00030 132 2S -0.00028 0.00000 -0.00004 0.00017 0.00041 133 15 H 1S -0.00055 0.00023 -0.00002 -0.00010 -0.00016 134 2S -0.00113 0.00063 -0.00009 -0.00023 -0.00027 135 16 H 1S -0.00041 0.00022 -0.00004 -0.00010 -0.00011 136 2S -0.00047 0.00020 -0.00013 -0.00046 -0.00004 137 17 C 1S 0.00127 -0.00131 -0.00008 -0.00082 0.00110 138 2S -0.00313 0.00262 0.00027 0.00181 -0.00256 139 2PX -0.00102 0.00017 0.00114 -0.00059 -0.00085 140 2PY 0.00151 -0.00108 -0.00132 -0.00139 0.00158 141 2PZ -0.00719 0.00873 0.00109 0.00270 -0.00522 142 3S -0.00372 0.00079 0.00018 0.00351 -0.00436 143 3PX -0.00065 -0.00042 0.00003 -0.00185 -0.00045 144 3PY 0.00003 0.00038 -0.00071 -0.00089 0.00130 145 3PZ -0.00280 0.00244 0.00056 0.00152 -0.00327 146 4XX 0.00018 -0.00047 -0.00022 -0.00047 0.00014 147 4YY 0.00017 -0.00022 0.00007 0.00028 -0.00024 148 4ZZ -0.00022 0.00072 0.00012 -0.00001 0.00035 149 4XY 0.00007 0.00012 0.00013 0.00050 0.00011 150 4XZ -0.00028 0.00001 -0.00050 -0.00110 -0.00023 151 4YZ 0.00024 -0.00035 -0.00011 -0.00023 0.00021 152 18 H 1S 0.00164 -0.00168 0.00120 0.00159 0.00156 153 2S 0.00239 -0.00061 0.00212 0.00390 0.00267 154 19 H 1S 0.00056 -0.00157 -0.00187 -0.00289 0.00056 155 2S 0.00032 -0.00249 -0.00318 -0.00825 0.00079 156 20 H 1S 0.00005 0.00024 -0.00012 0.00101 -0.00110 157 2S 0.00187 -0.00102 0.00030 0.00134 -0.00085 16 17 18 19 20 16 2 H 1S 0.21539 17 2S 0.16316 0.14851 18 3 H 1S -0.02061 -0.03554 0.21507 19 2S -0.03864 -0.03443 0.16066 0.13506 20 4 H 1S -0.02836 -0.05855 -0.02487 -0.04645 0.21375 21 2S -0.06214 -0.08418 -0.04584 -0.04819 0.17211 22 5 N 1S 0.00907 0.01145 0.00926 0.00968 0.00455 23 2S -0.02206 -0.02577 -0.02176 -0.02154 -0.01243 24 2PX -0.04598 -0.11056 -0.00837 -0.01652 0.06502 25 2PY -0.00800 -0.00859 -0.03283 -0.06128 -0.00591 26 2PZ -0.03335 -0.05827 -0.01506 -0.02537 -0.02800 27 3S -0.03588 -0.03748 -0.04375 -0.03400 -0.01635 28 3PX -0.05229 -0.10215 -0.00946 -0.01603 0.07000 29 3PY -0.00640 -0.00981 -0.02033 -0.03359 0.00295 30 3PZ -0.01238 -0.02237 -0.00356 -0.00817 -0.00967 31 4XX -0.00030 0.00102 -0.00034 0.00000 0.00083 32 4YY -0.00306 -0.00234 0.00778 0.00745 -0.00225 33 4ZZ 0.00706 0.00409 -0.00346 -0.00515 0.00304 34 4XY 0.00265 0.00175 0.00052 0.00150 -0.00336 35 4XZ 0.00454 0.00481 0.00060 0.00099 -0.00554 36 4YZ -0.00078 -0.00250 0.00616 0.00298 -0.00026 37 6 C 1S 0.00260 0.00109 -0.00789 -0.00972 0.00274 38 2S -0.00424 -0.00069 0.01893 0.02348 -0.00695 39 2PX -0.01664 0.00437 -0.00294 -0.00970 0.02393 40 2PY -0.00635 -0.00412 0.03336 0.05616 -0.01132 41 2PZ -0.00523 0.00012 0.00646 0.02147 -0.00396 42 3S -0.02093 -0.01490 0.03811 0.03725 -0.01006 43 3PX -0.01043 0.00351 -0.00312 -0.00815 0.01653 44 3PY 0.00023 -0.00517 0.01131 0.01240 0.00788 45 3PZ -0.02365 -0.01922 0.00164 0.00553 -0.01770 46 4XX -0.00006 -0.00070 -0.00069 -0.00126 0.00093 47 4YY 0.00031 0.00046 -0.00088 -0.00002 -0.00039 48 4ZZ 0.00026 0.00045 -0.00095 -0.00139 -0.00009 49 4XY -0.00274 -0.00672 -0.00031 -0.00040 0.00354 50 4XZ 0.00037 0.00106 0.00006 -0.00022 -0.00055 51 4YZ -0.00094 -0.00194 -0.00198 -0.00208 -0.00059 52 7 C 1S -0.00014 0.00072 0.00309 0.00509 -0.00032 53 2S 0.00061 -0.00064 -0.00630 -0.00975 0.00038 54 2PX 0.01249 0.03020 0.00069 0.00099 -0.01548 55 2PY 0.00012 -0.00335 -0.00861 -0.02029 0.00168 56 2PZ 0.00010 -0.00335 -0.00790 -0.01964 0.00054 57 3S -0.00957 -0.01376 -0.01871 -0.02297 -0.00160 58 3PX 0.01235 0.02860 0.00150 0.00238 -0.01644 59 3PY -0.00636 -0.00659 -0.00204 -0.00530 -0.00687 60 3PZ -0.00631 -0.00988 -0.00592 -0.01136 -0.00223 61 4XX -0.00013 0.00003 0.00015 0.00037 0.00005 62 4YY -0.00014 -0.00008 0.00118 0.00170 -0.00054 63 4ZZ 0.00014 0.00017 -0.00074 -0.00115 0.00022 64 4XY -0.00063 0.00027 -0.00012 -0.00043 0.00090 65 4XZ -0.00039 0.00049 -0.00013 -0.00038 0.00060 66 4YZ -0.00017 -0.00021 0.00056 0.00033 -0.00032 67 8 C 1S 0.00015 -0.00020 -0.00167 -0.00293 0.00032 68 2S -0.00064 -0.00003 0.00377 0.00661 -0.00082 69 2PX 0.00388 -0.01189 0.00191 0.00743 -0.00704 70 2PY -0.00081 0.00164 0.00631 0.01489 -0.00105 71 2PZ -0.00061 -0.00133 0.00058 0.00051 -0.00027 72 3S 0.00000 0.00225 0.01027 0.01369 -0.00597 73 3PX 0.00377 -0.00835 0.00168 0.00567 -0.00663 74 3PY -0.00207 0.00017 0.00582 0.00897 -0.00337 75 3PZ 0.00326 0.00338 -0.00083 -0.00150 0.00166 76 4XX 0.00001 0.00012 -0.00002 -0.00005 -0.00010 77 4YY 0.00005 -0.00010 -0.00023 -0.00030 0.00018 78 4ZZ 0.00000 0.00002 -0.00012 -0.00026 -0.00001 79 4XY 0.00091 0.00230 0.00007 0.00003 -0.00109 80 4XZ -0.00041 -0.00116 -0.00007 -0.00002 0.00050 81 4YZ 0.00002 -0.00003 -0.00044 -0.00084 0.00004 82 9 C 1S 0.00092 0.00065 -0.00095 -0.00213 0.00051 83 2S -0.00192 -0.00121 0.00213 0.00463 -0.00130 84 2PX -0.01086 -0.03758 -0.00062 0.00283 0.01226 85 2PY -0.00123 0.00095 0.00240 0.00510 -0.00176 86 2PZ -0.00290 -0.00063 0.00262 0.00875 -0.00185 87 3S -0.00310 -0.00286 0.00373 0.00840 0.00092 88 3PX -0.01104 -0.03409 -0.00101 0.00140 0.01289 89 3PY -0.00147 -0.00041 0.00052 0.00144 0.00094 90 3PZ 0.00138 0.00190 0.00144 0.00468 0.00092 91 4XX 0.00006 0.00006 -0.00001 -0.00005 -0.00002 92 4YY 0.00026 0.00015 -0.00014 -0.00029 0.00017 93 4ZZ -0.00008 -0.00008 0.00000 -0.00001 0.00000 94 4XY 0.00017 0.00022 0.00002 0.00005 -0.00019 95 4XZ -0.00012 0.00061 -0.00008 -0.00031 0.00028 96 4YZ 0.00021 0.00014 -0.00023 -0.00036 0.00013 97 10 C 1S -0.00170 -0.00091 0.00118 0.00284 -0.00080 98 2S 0.00311 0.00145 -0.00232 -0.00509 0.00182 99 2PX -0.00045 0.00720 -0.00086 -0.00327 0.00269 100 2PY 0.00660 0.00277 -0.00487 -0.01484 0.00321 101 2PZ 0.00110 -0.00082 -0.00127 -0.00515 0.00089 102 3S 0.01505 0.01177 -0.00565 -0.00770 -0.00085 103 3PX -0.00125 0.00350 -0.00050 -0.00183 0.00308 104 3PY 0.00979 0.00718 -0.00223 -0.00398 0.00095 105 3PZ 0.00644 0.00406 -0.00257 -0.00285 0.00665 106 4XX -0.00013 0.00012 0.00012 0.00028 -0.00009 107 4YY -0.00008 -0.00022 0.00006 -0.00010 -0.00006 108 4ZZ -0.00021 -0.00013 0.00011 0.00040 -0.00013 109 4XY 0.00074 0.00297 0.00002 -0.00029 -0.00075 110 4XZ 0.00038 0.00126 0.00006 -0.00002 -0.00049 111 4YZ -0.00063 -0.00049 0.00057 0.00109 -0.00034 112 11 C 1S 0.00369 0.00108 -0.00361 -0.00570 0.00197 113 2S -0.00832 -0.00263 0.00820 0.01222 -0.00586 114 2PX 0.01051 0.05239 0.00051 -0.00526 -0.01063 115 2PY -0.01284 -0.00676 0.01209 0.02911 -0.00708 116 2PZ -0.01435 -0.01229 0.00990 0.01846 -0.00821 117 3S -0.00441 0.00028 0.01126 0.01330 0.00958 118 3PX 0.01596 0.04913 0.00090 -0.00297 -0.01665 119 3PY 0.01072 0.01052 0.00198 0.00947 0.00141 120 3PZ -0.02637 -0.01900 0.01611 0.01984 -0.02080 121 4XX 0.00013 -0.00004 -0.00018 -0.00047 0.00020 122 4YY 0.00084 0.00060 -0.00041 -0.00012 0.00034 123 4ZZ -0.00119 -0.00085 0.00062 0.00081 -0.00062 124 4XY 0.00010 0.00017 0.00005 -0.00002 -0.00015 125 4XZ 0.00053 -0.00030 0.00015 0.00034 -0.00079 126 4YZ -0.00044 -0.00033 -0.00044 -0.00025 -0.00015 127 12 H 1S -0.00906 -0.00503 0.00654 0.01703 -0.00680 128 2S 0.00335 0.00157 -0.00629 -0.00002 0.00491 129 13 H 1S 0.00103 0.00021 -0.00126 -0.00194 0.00073 130 2S -0.00049 -0.00042 -0.00049 -0.00116 -0.00105 131 14 H 1S 0.00099 0.00045 -0.00084 -0.00183 0.00060 132 2S 0.00201 0.00093 -0.00184 -0.00365 0.00176 133 15 H 1S 0.00014 0.00012 -0.00193 -0.00425 0.00031 134 2S 0.00072 0.00048 -0.00457 -0.00801 0.00095 135 16 H 1S 0.00014 0.00038 -0.00226 -0.00151 0.00048 136 2S -0.00157 -0.00230 -0.00221 -0.00217 0.00056 137 17 C 1S -0.00726 -0.00951 0.00723 0.00294 -0.00140 138 2S 0.01712 0.02235 -0.01755 -0.00995 0.00389 139 2PX 0.00005 0.00095 -0.00301 -0.00010 0.00613 140 2PY -0.00682 -0.00626 -0.00836 0.01073 0.00039 141 2PZ 0.02864 0.05039 -0.02645 -0.01997 0.00776 142 3S 0.03605 0.03899 -0.02415 -0.01562 0.00828 143 3PX -0.00261 -0.00853 -0.00332 -0.00172 0.00919 144 3PY -0.00555 -0.00298 -0.01291 -0.00104 0.00112 145 3PZ 0.01600 0.02492 -0.00828 -0.00537 0.00689 146 4XX -0.00158 -0.00354 0.00024 -0.00034 0.00123 147 4YY 0.00164 0.00239 0.00005 0.00187 0.00056 148 4ZZ -0.00168 -0.00061 0.00024 -0.00102 -0.00157 149 4XY 0.00120 0.00212 -0.00012 0.00030 -0.00187 150 4XZ -0.00159 -0.00390 -0.00101 -0.00134 0.00289 151 4YZ -0.00156 -0.00267 0.00110 0.00085 -0.00056 152 18 H 1S -0.00371 -0.00488 0.00784 0.00497 -0.00878 153 2S -0.00488 0.00377 0.01349 0.00908 -0.02016 154 19 H 1S -0.00878 -0.02016 0.00087 -0.00291 0.00499 155 2S -0.02719 -0.04991 0.00100 -0.00472 0.02110 156 20 H 1S 0.00784 0.01349 -0.00657 0.00944 0.00087 157 2S 0.00497 0.00908 0.00944 0.01977 -0.00291 21 22 23 24 25 21 2S 0.17669 22 5 N 1S -0.00036 2.05742 23 2S -0.00061 -0.11057 0.37601 24 2PX 0.16973 -0.01457 0.03148 0.71192 25 2PY -0.00410 0.00072 0.00826 0.01575 0.46631 26 2PZ -0.04546 0.00000 0.00000 0.00000 0.00000 27 3S 0.00953 -0.21851 0.46781 0.07034 -0.06041 28 3PX 0.15168 -0.01092 0.02649 0.54558 0.02177 29 3PY 0.00878 0.01151 -0.01684 0.03134 0.24221 30 3PZ -0.01815 0.00000 0.00000 0.00000 0.00000 31 4XX -0.00052 -0.00817 -0.01763 -0.01023 0.00275 32 4YY -0.00155 -0.01662 -0.00102 0.00339 -0.00984 33 4ZZ 0.00112 -0.01592 -0.00218 0.00237 0.01191 34 4XY -0.00225 0.00048 -0.00111 -0.00459 -0.00786 35 4XZ -0.00390 0.00000 0.00000 0.00000 0.00000 36 4YZ -0.00173 0.00000 0.00000 0.00000 0.00000 37 6 C 1S 0.00218 0.01329 -0.02259 0.00697 0.07373 38 2S -0.00689 -0.02277 0.03954 -0.01733 -0.15448 39 2PX 0.00286 -0.00785 0.01638 0.12992 -0.01884 40 2PY -0.01143 -0.06679 0.13649 -0.03990 -0.32714 41 2PZ -0.00332 0.00000 0.00000 0.00000 0.00000 42 3S -0.00366 0.01170 -0.03172 -0.00094 -0.08781 43 3PX 0.00075 -0.00118 0.00230 0.05825 0.00597 44 3PY 0.01074 0.03174 -0.06138 0.01674 -0.00587 45 3PZ -0.01253 0.00000 0.00000 0.00000 0.00000 46 4XX 0.00153 0.00272 -0.00518 0.00505 0.01083 47 4YY -0.00083 -0.00736 0.01577 -0.00457 -0.01446 48 4ZZ -0.00029 0.00447 -0.00870 0.00029 0.01532 49 4XY 0.00970 -0.00189 0.00409 0.03426 -0.00195 50 4XZ -0.00095 0.00000 0.00000 0.00000 0.00000 51 4YZ -0.00117 0.00000 0.00000 0.00000 0.00000 52 7 C 1S -0.00033 -0.00375 0.00848 -0.00177 -0.01379 53 2S -0.00008 0.00667 -0.01524 0.00142 0.02704 54 2PX -0.04865 0.00496 -0.01097 -0.10328 -0.00109 55 2PY 0.00261 0.01477 -0.02903 0.00981 0.04391 56 2PZ 0.00071 0.00663 -0.01743 0.00206 0.03598 57 3S 0.00167 0.02413 -0.04658 0.01953 0.07386 58 3PX -0.04603 0.00438 -0.00968 -0.10808 -0.00437 59 3PY -0.00638 -0.00783 0.01419 -0.00028 -0.00501 60 3PZ -0.00073 0.01236 -0.02448 0.01075 0.03815 61 4XX -0.00002 -0.00050 0.00110 0.00020 -0.00100 62 4YY -0.00054 -0.00173 0.00318 -0.00161 -0.00744 63 4ZZ 0.00035 0.00116 -0.00244 0.00084 0.00509 64 4XY 0.00011 -0.00020 0.00040 0.00347 -0.00042 65 4XZ -0.00039 -0.00004 0.00009 0.00182 -0.00028 66 4YZ -0.00025 -0.00085 0.00135 -0.00070 -0.00458 67 8 C 1S 0.00019 0.00200 -0.00362 0.00123 0.00790 68 2S -0.00051 -0.00456 0.00858 -0.00294 -0.01980 69 2PX 0.00528 -0.00002 -0.00027 -0.01472 -0.00173 70 2PY -0.00161 -0.01047 0.01937 -0.00502 -0.03688 71 2PZ 0.00015 -0.00120 0.00107 0.00005 -0.00339 72 3S -0.00794 -0.01737 0.03189 -0.01334 -0.04572 73 3PX 0.00331 -0.00005 -0.00014 -0.01323 -0.00111 74 3PY -0.00441 -0.00951 0.01765 -0.00613 -0.02987 75 3PZ 0.00105 -0.00001 -0.00099 -0.00074 0.00991 76 4XX -0.00027 0.00005 -0.00004 -0.00054 -0.00019 77 4YY 0.00031 0.00002 -0.00003 0.00061 0.00077 78 4ZZ 0.00000 0.00037 -0.00070 0.00012 0.00123 79 4XY -0.00334 0.00029 -0.00065 -0.00713 -0.00012 80 4XZ 0.00157 -0.00010 0.00022 0.00288 0.00023 81 4YZ 0.00000 0.00027 -0.00069 0.00005 0.00206 82 9 C 1S 0.00049 -0.00012 -0.00028 -0.00014 0.00149 83 2S -0.00114 -0.00002 0.00045 0.00010 -0.00292 84 2PX 0.04859 -0.00356 0.00761 0.08391 0.00295 85 2PY -0.00229 -0.00010 -0.00156 -0.00367 -0.00503 86 2PZ -0.00161 0.00000 0.00000 0.00000 0.00000 87 3S 0.00138 0.00136 -0.00073 0.00245 -0.01776 88 3PX 0.04480 -0.00341 0.00749 0.08727 0.00272 89 3PY 0.00066 0.00278 -0.00530 -0.00156 -0.00300 90 3PZ 0.00036 0.00000 0.00000 0.00000 0.00000 91 4XX -0.00006 -0.00008 0.00014 -0.00017 -0.00010 92 4YY 0.00011 -0.00061 0.00117 -0.00018 -0.00182 93 4ZZ 0.00004 0.00027 -0.00054 0.00018 0.00084 94 4XY -0.00032 0.00003 -0.00007 -0.00137 -0.00011 95 4XZ -0.00021 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00012 0.00000 0.00000 0.00000 0.00000 97 10 C 1S -0.00061 0.00200 -0.00362 0.00123 0.00790 98 2S 0.00125 -0.00456 0.00858 -0.00294 -0.01980 99 2PX -0.00116 -0.00002 -0.00027 -0.01472 -0.00173 100 2PY 0.00250 -0.01047 0.01937 -0.00502 -0.03688 101 2PZ 0.00015 0.00120 -0.00107 -0.00005 0.00339 102 3S -0.00589 -0.01737 0.03189 -0.01334 -0.04572 103 3PX 0.00090 -0.00005 -0.00014 -0.01323 -0.00111 104 3PY -0.00191 -0.00951 0.01765 -0.00613 -0.02987 105 3PZ 0.00510 0.00001 0.00099 0.00074 -0.00991 106 4XX -0.00027 0.00005 -0.00004 -0.00054 -0.00019 107 4YY 0.00018 0.00002 -0.00003 0.00061 0.00077 108 4ZZ -0.00010 0.00037 -0.00070 0.00012 0.00123 109 4XY -0.00357 0.00029 -0.00065 -0.00713 -0.00012 110 4XZ -0.00164 0.00010 -0.00022 -0.00288 -0.00023 111 4YZ -0.00026 -0.00027 0.00069 -0.00005 -0.00206 112 11 C 1S 0.00078 -0.00375 0.00848 -0.00177 -0.01379 113 2S -0.00269 0.00667 -0.01524 0.00142 0.02704 114 2PX -0.05921 0.00496 -0.01097 -0.10328 -0.00109 115 2PY -0.00231 0.01477 -0.02903 0.00981 0.04391 116 2PZ -0.00741 -0.00663 0.01743 -0.00206 -0.03598 117 3S 0.01414 0.02413 -0.04658 0.01953 0.07386 118 3PX -0.05684 0.00438 -0.00968 -0.10808 -0.00437 119 3PY -0.00034 -0.00783 0.01419 -0.00028 -0.00501 120 3PZ -0.01708 -0.01236 0.02448 -0.01075 -0.03815 121 4XX 0.00006 -0.00050 0.00110 0.00020 -0.00100 122 4YY 0.00005 -0.00173 0.00318 -0.00161 -0.00744 123 4ZZ -0.00034 0.00116 -0.00244 0.00084 0.00509 124 4XY -0.00027 -0.00020 0.00040 0.00347 -0.00042 125 4XZ 0.00018 0.00004 -0.00009 -0.00182 0.00028 126 4YZ -0.00006 0.00085 -0.00135 0.00070 0.00458 127 12 H 1S -0.00493 0.00597 -0.01035 0.00251 0.01832 128 2S 0.00441 0.00891 -0.01572 0.00935 0.03274 129 13 H 1S 0.00042 0.00292 -0.00520 0.00129 0.01168 130 2S -0.00067 0.00457 -0.00884 0.00282 0.02473 131 14 H 1S -0.00015 -0.00120 0.00341 -0.00093 -0.00339 132 2S 0.00111 -0.00187 0.00438 -0.00117 -0.00735 133 15 H 1S 0.00020 0.00292 -0.00520 0.00129 0.01168 134 2S 0.00081 0.00457 -0.00884 0.00282 0.02473 135 16 H 1S -0.00006 0.00597 -0.01035 0.00251 0.01832 136 2S 0.00126 0.00891 -0.01572 0.00935 0.03274 137 17 C 1S -0.00178 0.01003 -0.01910 0.01168 -0.03131 138 2S 0.00363 -0.01797 0.03305 -0.02469 0.06505 139 2PX -0.00475 -0.00788 0.01772 0.01511 0.02117 140 2PY 0.00413 0.03178 -0.06829 0.02901 -0.07372 141 2PZ 0.01503 -0.05141 0.11366 -0.04544 0.14362 142 3S 0.00277 0.01064 -0.02777 -0.02725 0.04932 143 3PX 0.01205 -0.00423 0.00859 0.04047 0.00707 144 3PY 0.00438 0.00328 -0.00766 0.01239 -0.03261 145 3PZ 0.00774 -0.00721 0.01626 -0.01606 0.05065 146 4XX 0.00248 0.00278 -0.00606 0.01077 -0.00467 147 4YY 0.00032 0.00051 -0.00112 -0.00274 -0.01191 148 4ZZ -0.00249 -0.00495 0.01123 -0.00686 0.01431 149 4XY -0.00318 0.00128 -0.00279 -0.01162 -0.00107 150 4XZ 0.00825 -0.00247 0.00549 0.02747 0.00432 151 4YZ -0.00079 0.00513 -0.01134 0.00451 -0.00144 152 18 H 1S -0.02719 0.00907 -0.02206 -0.04598 -0.00800 153 2S -0.04991 0.01145 -0.02577 -0.11056 -0.00859 154 19 H 1S 0.02110 0.00455 -0.01243 0.06502 -0.00591 155 2S 0.05565 -0.00036 -0.00061 0.16973 -0.00410 156 20 H 1S 0.00100 0.00926 -0.02176 -0.00837 -0.03283 157 2S -0.00472 0.00968 -0.02154 -0.01652 -0.06128 26 27 28 29 30 26 2PZ 0.46412 27 3S 0.00000 0.63736 28 3PX 0.00000 0.05389 0.42588 29 3PY 0.00000 -0.06773 0.03132 0.13336 30 3PZ 0.18692 0.00000 0.00000 0.00000 0.07921 31 4XX 0.00000 -0.02188 -0.00731 0.00231 0.00000 32 4YY 0.00000 -0.00190 0.00217 -0.00487 0.00000 33 4ZZ 0.00000 -0.00466 0.00158 0.00658 0.00000 34 4XY 0.00000 -0.00051 -0.00376 -0.00372 0.00000 35 4XZ -0.00830 0.00000 0.00000 0.00000 -0.00339 36 4YZ 0.00909 0.00000 0.00000 0.00000 0.00280 37 6 C 1S 0.00000 -0.02768 0.00719 0.04254 0.00000 38 2S 0.00000 0.02799 -0.01601 -0.07513 0.00000 39 2PX 0.00000 0.03188 0.08129 -0.01995 0.00000 40 2PY 0.00000 0.22363 -0.03523 -0.17810 0.00000 41 2PZ 0.00951 0.00000 0.00000 0.00000 0.03406 42 3S 0.00000 -0.05868 -0.00103 -0.03712 0.00000 43 3PX 0.00000 0.00433 0.03559 -0.00242 0.00000 44 3PY 0.00000 -0.09864 0.01664 0.01135 0.00000 45 3PZ 0.05654 0.00000 0.00000 0.00000 0.02381 46 4XX 0.00000 -0.00653 0.00417 0.00599 0.00000 47 4YY 0.00000 0.02635 -0.00395 -0.01002 0.00000 48 4ZZ 0.00000 -0.01608 0.00062 0.00933 0.00000 49 4XY 0.00000 0.00716 0.02703 0.00026 0.00000 50 4XZ 0.00063 0.00000 0.00000 0.00000 0.00083 51 4YZ 0.01665 0.00000 0.00000 0.00000 0.00575 52 7 C 1S -0.00802 0.01231 -0.00170 -0.00579 -0.00238 53 2S 0.01509 -0.01882 0.00175 0.00910 0.00627 54 2PX 0.00088 -0.02070 -0.09577 -0.01135 -0.00991 55 2PY 0.01901 -0.12126 0.01329 0.05162 -0.00268 56 2PZ 0.01359 -0.01788 -0.00006 0.01386 -0.01841 57 3S 0.07111 -0.07654 0.01897 0.04288 0.02199 58 3PX 0.00120 -0.01670 -0.09601 -0.01220 -0.00689 59 3PY 0.02478 -0.00248 0.00016 0.00280 0.00284 60 3PZ 0.03479 -0.03953 0.00916 0.02291 0.00425 61 4XX -0.00043 0.00154 0.00010 -0.00035 -0.00019 62 4YY -0.00071 0.00700 -0.00145 -0.00469 -0.00040 63 4ZZ -0.00009 -0.00740 0.00093 0.00389 0.00045 64 4XY 0.00000 0.00084 0.00234 -0.00057 0.00028 65 4XZ 0.00001 0.00024 0.00085 -0.00047 -0.00002 66 4YZ 0.00008 0.00171 -0.00068 -0.00226 -0.00102 67 8 C 1S 0.00254 -0.01760 0.00167 0.00849 -0.00017 68 2S -0.00470 0.03573 -0.00366 -0.01951 -0.00067 69 2PX -0.00061 0.00269 -0.01350 0.00099 -0.00922 70 2PY -0.00867 0.09697 -0.00776 -0.04555 0.00584 71 2PZ 0.00223 0.01635 -0.00035 -0.01062 -0.00681 72 3S -0.01441 0.06067 -0.01376 -0.03254 -0.00725 73 3PX -0.00038 0.00050 -0.01049 0.00147 -0.00667 74 3PY -0.00431 0.04908 -0.00715 -0.02587 0.00117 75 3PZ -0.01062 -0.00208 -0.00075 0.00348 -0.00652 76 4XX 0.00026 -0.00102 -0.00042 0.00028 -0.00001 77 4YY -0.00004 0.00121 0.00046 -0.00003 0.00012 78 4ZZ 0.00008 -0.00366 0.00025 0.00157 0.00001 79 4XY -0.00001 -0.00098 -0.00630 -0.00088 -0.00033 80 4XZ 0.00003 0.00036 0.00243 0.00053 0.00004 81 4YZ 0.00053 -0.00103 -0.00001 0.00109 -0.00022 82 9 C 1S 0.00000 0.00709 -0.00054 -0.00123 0.00000 83 2S 0.00000 -0.01089 0.00090 0.00120 0.00000 84 2PX 0.00000 0.01318 0.07195 0.01433 0.00000 85 2PY 0.00000 0.00323 -0.00290 -0.00934 0.00000 86 2PZ -0.00162 0.00000 0.00000 0.00000 0.00885 87 3S 0.00000 -0.00650 0.00329 -0.00665 0.00000 88 3PX 0.00000 0.01333 0.07432 0.01211 0.00000 89 3PY 0.00000 0.00269 -0.00110 -0.00553 0.00000 90 3PZ -0.00713 0.00000 0.00000 0.00000 -0.00064 91 4XX 0.00000 0.00002 -0.00015 0.00007 0.00000 92 4YY 0.00000 0.00517 -0.00035 -0.00217 0.00000 93 4ZZ 0.00000 -0.00264 0.00025 0.00115 0.00000 94 4XY 0.00000 0.00006 -0.00125 -0.00009 0.00000 95 4XZ 0.00002 0.00000 0.00000 0.00000 0.00060 96 4YZ 0.00008 0.00000 0.00000 0.00000 0.00025 97 10 C 1S -0.00254 -0.01760 0.00167 0.00849 0.00017 98 2S 0.00470 0.03573 -0.00366 -0.01951 0.00067 99 2PX 0.00061 0.00269 -0.01350 0.00099 0.00922 100 2PY 0.00867 0.09697 -0.00776 -0.04555 -0.00584 101 2PZ 0.00223 -0.01635 0.00035 0.01062 -0.00681 102 3S 0.01441 0.06067 -0.01376 -0.03254 0.00725 103 3PX 0.00038 0.00050 -0.01049 0.00147 0.00667 104 3PY 0.00431 0.04908 -0.00715 -0.02587 -0.00117 105 3PZ -0.01062 0.00208 0.00075 -0.00348 -0.00652 106 4XX -0.00026 -0.00102 -0.00042 0.00028 0.00001 107 4YY 0.00004 0.00121 0.00046 -0.00003 -0.00012 108 4ZZ -0.00008 -0.00366 0.00025 0.00157 -0.00001 109 4XY 0.00001 -0.00098 -0.00630 -0.00088 0.00033 110 4XZ 0.00003 -0.00036 -0.00243 -0.00053 0.00004 111 4YZ 0.00053 0.00103 0.00001 -0.00109 -0.00022 112 11 C 1S 0.00802 0.01231 -0.00170 -0.00579 0.00238 113 2S -0.01509 -0.01882 0.00175 0.00910 -0.00627 114 2PX -0.00088 -0.02070 -0.09577 -0.01135 0.00991 115 2PY -0.01901 -0.12126 0.01329 0.05162 0.00268 116 2PZ 0.01359 0.01788 0.00006 -0.01386 -0.01841 117 3S -0.07111 -0.07654 0.01897 0.04288 -0.02199 118 3PX -0.00120 -0.01670 -0.09601 -0.01220 0.00689 119 3PY -0.02478 -0.00248 0.00016 0.00280 -0.00284 120 3PZ 0.03479 0.03953 -0.00916 -0.02291 0.00425 121 4XX 0.00043 0.00154 0.00010 -0.00035 0.00019 122 4YY 0.00071 0.00700 -0.00145 -0.00469 0.00040 123 4ZZ 0.00009 -0.00740 0.00093 0.00389 -0.00045 124 4XY 0.00000 0.00084 0.00234 -0.00057 -0.00028 125 4XZ 0.00001 -0.00024 -0.00085 0.00047 -0.00002 126 4YZ 0.00008 -0.00171 0.00068 0.00226 -0.00102 127 12 H 1S -0.00673 -0.04275 0.00477 0.01897 -0.01375 128 2S -0.00842 -0.05056 0.01034 0.02764 -0.01490 129 13 H 1S -0.00119 -0.02840 0.00190 0.01519 -0.00124 130 2S -0.00205 -0.03721 0.00328 0.02248 -0.00030 131 14 H 1S 0.00000 0.00756 -0.00116 -0.00089 0.00000 132 2S 0.00000 0.02382 -0.00206 -0.00804 0.00000 133 15 H 1S 0.00119 -0.02840 0.00190 0.01519 0.00124 134 2S 0.00205 -0.03721 0.00328 0.02248 0.00030 135 16 H 1S 0.00673 -0.04275 0.00477 0.01897 0.01375 136 2S 0.00842 -0.05056 0.01034 0.02764 0.01490 137 17 C 1S 0.05563 -0.00164 0.00777 -0.01252 0.02432 138 2S -0.11488 0.00708 -0.01680 0.02854 -0.04883 139 2PX -0.03817 0.01653 -0.02135 0.00609 -0.01455 140 2PY 0.14734 -0.09135 0.02012 -0.03823 0.05621 141 2PZ -0.23577 0.11927 -0.02811 0.06565 -0.09212 142 3S -0.10671 -0.06511 -0.02032 0.02434 -0.04249 143 3PX -0.01293 0.01105 0.01858 0.00397 -0.00397 144 3PY 0.05541 -0.00772 0.00841 -0.01979 0.02042 145 3PZ -0.09518 0.01127 -0.01007 0.02440 -0.03577 146 4XX 0.00977 -0.00583 0.00905 -0.00148 0.00391 147 4YY -0.00261 -0.00097 -0.00267 -0.00647 -0.00117 148 4ZZ -0.00355 0.01239 -0.00543 0.00647 -0.00125 149 4XY 0.00366 -0.00410 -0.00841 -0.00076 0.00144 150 4XZ -0.00498 0.00768 0.02307 0.00318 -0.00198 151 4YZ 0.01672 -0.01491 0.00310 0.00000 0.00663 152 18 H 1S 0.03335 -0.03588 -0.05229 -0.00640 0.01238 153 2S 0.05827 -0.03748 -0.10215 -0.00981 0.02237 154 19 H 1S 0.02800 -0.01635 0.07000 0.00295 0.00967 155 2S 0.04546 0.00953 0.15168 0.00878 0.01815 156 20 H 1S 0.01506 -0.04375 -0.00946 -0.02033 0.00356 157 2S 0.02537 -0.03400 -0.01603 -0.03359 0.00817 31 32 33 34 35 31 4XX 0.00113 32 4YY -0.00007 0.00124 33 4ZZ 0.00020 -0.00055 0.00119 34 4XY 0.00004 0.00010 -0.00018 0.00072 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 36 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 37 6 C 1S 0.00298 -0.00724 0.00290 -0.00178 0.00000 38 2S -0.00472 0.01210 -0.00590 0.00331 0.00000 39 2PX -0.00371 0.00256 0.00020 -0.01255 0.00000 40 2PY -0.00681 0.00405 -0.00937 0.00574 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00075 42 3S -0.00044 0.01031 -0.00557 0.00242 0.00000 43 3PX -0.00143 0.00109 0.00058 -0.00763 0.00000 44 3PY 0.00299 0.00048 0.00066 0.00102 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00091 46 4XX 0.00034 -0.00055 0.00039 -0.00020 0.00000 47 4YY -0.00071 -0.00017 -0.00042 0.00020 0.00000 48 4ZZ 0.00047 -0.00014 0.00049 -0.00024 0.00000 49 4XY -0.00057 0.00016 0.00000 0.00013 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00010 51 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00030 52 7 C 1S -0.00008 -0.00068 0.00007 0.00014 0.00010 53 2S 0.00011 0.00161 -0.00007 -0.00026 -0.00023 54 2PX 0.00062 0.00092 0.00027 -0.00691 -0.00092 55 2PY 0.00125 0.00444 0.00164 -0.00005 -0.00006 56 2PZ -0.00027 0.00197 0.00044 -0.00010 0.00011 57 3S 0.00217 0.00012 0.00174 -0.00100 -0.00095 58 3PX 0.00083 0.00048 0.00012 -0.00467 -0.00087 59 3PY -0.00085 0.00129 0.00027 0.00016 -0.00032 60 3PZ 0.00094 -0.00075 0.00208 -0.00034 -0.00038 61 4XX -0.00001 -0.00011 0.00000 -0.00003 0.00001 62 4YY -0.00015 -0.00006 -0.00020 0.00014 0.00002 63 4ZZ 0.00008 0.00027 0.00011 -0.00006 -0.00001 64 4XY -0.00010 0.00007 0.00000 -0.00027 -0.00001 65 4XZ -0.00007 0.00008 0.00001 -0.00039 0.00001 66 4YZ -0.00013 0.00030 -0.00017 0.00012 0.00002 67 8 C 1S 0.00025 0.00051 0.00035 -0.00010 -0.00001 68 2S -0.00058 -0.00097 -0.00089 0.00028 0.00005 69 2PX 0.00028 -0.00042 -0.00015 0.00120 -0.00073 70 2PY -0.00119 -0.00250 -0.00171 0.00037 0.00004 71 2PZ -0.00052 -0.00010 -0.00046 0.00005 0.00005 72 3S -0.00186 -0.00012 -0.00118 0.00056 0.00016 73 3PX 0.00029 -0.00032 -0.00012 0.00131 -0.00041 74 3PY -0.00103 -0.00068 -0.00086 0.00027 -0.00001 75 3PZ -0.00012 0.00040 -0.00007 -0.00016 0.00016 76 4XX 0.00002 0.00004 0.00001 -0.00002 0.00000 77 4YY 0.00000 -0.00003 0.00000 0.00001 0.00000 78 4ZZ 0.00003 0.00010 0.00006 -0.00001 0.00000 79 4XY 0.00005 0.00003 0.00001 -0.00037 -0.00003 80 4XZ -0.00002 -0.00002 0.00000 0.00014 0.00000 81 4YZ 0.00001 0.00003 0.00005 -0.00003 0.00000 82 9 C 1S -0.00009 -0.00017 -0.00004 -0.00001 0.00000 83 2S -0.00004 0.00039 -0.00007 0.00004 0.00000 84 2PX -0.00052 -0.00065 -0.00018 0.00518 0.00000 85 2PY -0.00061 0.00046 -0.00057 -0.00010 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 87 3S 0.00021 -0.00019 -0.00024 0.00022 0.00000 88 3PX -0.00066 -0.00048 -0.00011 0.00410 0.00000 89 3PY 0.00016 -0.00045 -0.00027 -0.00011 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 91 4XX 0.00000 0.00002 0.00001 0.00000 0.00000 92 4YY -0.00005 -0.00015 -0.00007 0.00002 0.00000 93 4ZZ 0.00002 0.00007 0.00003 -0.00001 0.00000 94 4XY 0.00002 -0.00002 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 96 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 97 10 C 1S 0.00025 0.00051 0.00035 -0.00010 0.00001 98 2S -0.00058 -0.00097 -0.00089 0.00028 -0.00005 99 2PX 0.00028 -0.00042 -0.00015 0.00120 0.00073 100 2PY -0.00119 -0.00250 -0.00171 0.00037 -0.00004 101 2PZ 0.00052 0.00010 0.00046 -0.00005 0.00005 102 3S -0.00186 -0.00012 -0.00118 0.00056 -0.00016 103 3PX 0.00029 -0.00032 -0.00012 0.00131 0.00041 104 3PY -0.00103 -0.00068 -0.00086 0.00027 0.00001 105 3PZ 0.00012 -0.00040 0.00007 0.00016 0.00016 106 4XX 0.00002 0.00004 0.00001 -0.00002 0.00000 107 4YY 0.00000 -0.00003 0.00000 0.00001 0.00000 108 4ZZ 0.00003 0.00010 0.00006 -0.00001 0.00000 109 4XY 0.00005 0.00003 0.00001 -0.00037 0.00003 110 4XZ 0.00002 0.00002 0.00000 -0.00014 0.00000 111 4YZ -0.00001 -0.00003 -0.00005 0.00003 0.00000 112 11 C 1S -0.00008 -0.00068 0.00007 0.00014 -0.00010 113 2S 0.00011 0.00161 -0.00007 -0.00026 0.00023 114 2PX 0.00062 0.00092 0.00027 -0.00691 0.00092 115 2PY 0.00125 0.00444 0.00164 -0.00005 0.00006 116 2PZ 0.00027 -0.00197 -0.00044 0.00010 0.00011 117 3S 0.00217 0.00012 0.00174 -0.00100 0.00095 118 3PX 0.00083 0.00048 0.00012 -0.00467 0.00087 119 3PY -0.00085 0.00129 0.00027 0.00016 0.00032 120 3PZ -0.00094 0.00075 -0.00208 0.00034 -0.00038 121 4XX -0.00001 -0.00011 0.00000 -0.00003 -0.00001 122 4YY -0.00015 -0.00006 -0.00020 0.00014 -0.00002 123 4ZZ 0.00008 0.00027 0.00011 -0.00006 0.00001 124 4XY -0.00010 0.00007 0.00000 -0.00027 0.00001 125 4XZ 0.00007 -0.00008 -0.00001 0.00039 0.00001 126 4YZ 0.00013 -0.00030 0.00017 -0.00012 0.00002 127 12 H 1S 0.00081 0.00047 0.00089 -0.00032 0.00029 128 2S 0.00110 -0.00053 0.00193 -0.00052 0.00026 129 13 H 1S 0.00042 0.00056 0.00058 -0.00013 0.00002 130 2S 0.00053 0.00080 0.00088 -0.00032 0.00004 131 14 H 1S 0.00022 -0.00052 0.00009 0.00000 0.00000 132 2S 0.00010 -0.00111 -0.00013 0.00007 0.00000 133 15 H 1S 0.00042 0.00056 0.00058 -0.00013 -0.00002 134 2S 0.00053 0.00080 0.00088 -0.00032 -0.00004 135 16 H 1S 0.00081 0.00047 0.00089 -0.00032 -0.00029 136 2S 0.00110 -0.00053 0.00193 -0.00052 -0.00026 137 17 C 1S 0.00107 -0.00010 -0.00474 0.00104 -0.00195 138 2S -0.00211 -0.00129 0.00762 -0.00191 0.00351 139 2PX -0.00349 0.00074 0.00290 0.00506 -0.00905 140 2PY 0.00132 0.01155 -0.00811 0.00086 -0.00299 141 2PZ -0.00295 0.00146 -0.00399 -0.00306 0.00476 142 3S 0.00061 -0.00155 0.00787 -0.00174 0.00361 143 3PX -0.00184 0.00026 0.00127 0.00315 -0.00417 144 3PY -0.00042 0.00482 -0.00374 0.00007 -0.00124 145 3PZ 0.00003 0.00136 -0.00216 -0.00143 0.00191 146 4XX 0.00018 -0.00027 0.00030 -0.00010 0.00007 147 4YY -0.00006 0.00085 -0.00072 0.00026 -0.00006 148 4ZZ -0.00032 -0.00050 0.00031 -0.00015 -0.00011 149 4XY 0.00029 0.00009 -0.00018 0.00005 0.00012 150 4XZ -0.00040 0.00010 -0.00014 -0.00046 0.00056 151 4YZ 0.00037 0.00021 0.00017 0.00003 -0.00034 152 18 H 1S -0.00030 -0.00306 0.00706 0.00265 -0.00454 153 2S 0.00102 -0.00234 0.00409 0.00175 -0.00481 154 19 H 1S 0.00083 -0.00225 0.00304 -0.00336 0.00554 155 2S -0.00052 -0.00155 0.00112 -0.00225 0.00390 156 20 H 1S -0.00034 0.00778 -0.00346 0.00052 -0.00060 157 2S 0.00000 0.00745 -0.00515 0.00150 -0.00099 36 37 38 39 40 36 4YZ 0.00108 37 6 C 1S 0.00000 2.05103 38 2S 0.00000 -0.06587 0.34402 39 2PX 0.00000 0.00188 -0.00217 0.34058 40 2PY 0.00000 0.01217 -0.02383 -0.00276 0.38197 41 2PZ -0.01431 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.14493 0.22928 -0.01751 -0.05453 43 3PX 0.00000 0.00374 -0.00422 0.19436 -0.01666 44 3PY 0.00000 0.03541 -0.02883 -0.02643 0.01031 45 3PZ -0.00091 0.00000 0.00000 0.00000 0.00000 46 4XX 0.00000 -0.01056 -0.01743 -0.00028 -0.00317 47 4YY 0.00000 -0.01604 -0.00343 0.00083 0.01938 48 4ZZ 0.00000 -0.01662 -0.00365 -0.00034 -0.01435 49 4XY 0.00000 -0.00022 0.00042 -0.00288 0.00138 50 4XZ 0.00004 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00070 0.00000 0.00000 0.00000 0.00000 52 7 C 1S -0.00186 0.01707 -0.03486 0.00188 0.03636 53 2S 0.00380 -0.03504 0.06186 -0.00317 -0.06792 54 2PX 0.00042 -0.00317 0.00887 0.19659 -0.01297 55 2PY 0.00624 -0.04172 0.09217 -0.01251 -0.06232 56 2PZ 0.00771 -0.06688 0.13891 -0.00890 -0.13858 57 3S 0.00534 0.01067 0.01992 -0.00979 -0.09417 58 3PX 0.00025 -0.00161 0.00499 0.13666 -0.00446 59 3PY 0.00400 -0.01604 0.02428 0.00229 0.00983 60 3PZ 0.00335 0.00093 0.02385 -0.00733 -0.06300 61 4XX -0.00017 0.00176 -0.00436 0.00093 0.00381 62 4YY -0.00001 0.00069 -0.00290 -0.00034 0.00907 63 4ZZ -0.00011 -0.00425 0.00767 -0.00040 -0.00831 64 4XY 0.00001 -0.00009 0.00017 0.00687 -0.00021 65 4XZ 0.00002 -0.00028 0.00060 0.01026 -0.00081 66 4YZ 0.00041 -0.00498 0.00983 -0.00072 -0.00134 67 8 C 1S 0.00061 -0.00362 0.00968 -0.00038 -0.00902 68 2S -0.00129 0.00932 -0.02150 0.00055 0.02379 69 2PX -0.00005 0.00055 -0.00194 -0.01431 0.00290 70 2PY -0.00237 0.01557 -0.04142 0.00190 0.03060 71 2PZ -0.00063 0.00556 -0.01261 0.00098 0.01083 72 3S -0.00041 -0.01184 -0.00478 0.00971 0.05173 73 3PX 0.00002 -0.00008 -0.00075 -0.02424 0.00330 74 3PY -0.00026 0.00298 -0.01712 0.00631 0.03390 75 3PZ -0.00026 -0.00952 0.00799 0.00118 -0.01238 76 4XX 0.00003 -0.00001 0.00039 0.00073 0.00041 77 4YY 0.00004 -0.00062 0.00111 -0.00077 -0.00239 78 4ZZ 0.00009 -0.00035 0.00123 -0.00002 -0.00054 79 4XY 0.00001 -0.00010 0.00030 0.00998 -0.00062 80 4XZ 0.00001 -0.00007 0.00010 -0.00326 -0.00016 81 4YZ 0.00028 -0.00195 0.00423 -0.00018 -0.00528 82 9 C 1S 0.00000 -0.00347 0.00556 -0.00042 -0.00826 83 2S 0.00000 0.00513 -0.01068 0.00106 0.01773 84 2PX 0.00000 0.00090 -0.00396 -0.12310 0.00626 85 2PY 0.00000 0.00765 -0.01564 0.00711 0.02508 86 2PZ 0.00066 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.02983 -0.03916 0.00029 0.04757 88 3PX 0.00000 0.00137 -0.00394 -0.10169 0.00425 89 3PY 0.00000 0.01630 -0.02002 0.00242 0.01195 90 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 -0.00060 0.00070 0.00009 -0.00020 92 4YY 0.00000 0.00034 -0.00126 -0.00008 0.00046 93 4ZZ 0.00000 -0.00036 0.00106 -0.00007 -0.00049 94 4XY 0.00000 0.00003 -0.00007 0.00068 0.00002 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00012 0.00000 0.00000 0.00000 0.00000 97 10 C 1S -0.00061 -0.00362 0.00968 -0.00038 -0.00902 98 2S 0.00129 0.00932 -0.02150 0.00055 0.02379 99 2PX 0.00005 0.00055 -0.00194 -0.01431 0.00290 100 2PY 0.00237 0.01557 -0.04142 0.00190 0.03060 101 2PZ -0.00063 -0.00556 0.01261 -0.00098 -0.01083 102 3S 0.00041 -0.01184 -0.00478 0.00971 0.05173 103 3PX -0.00002 -0.00008 -0.00075 -0.02424 0.00330 104 3PY 0.00026 0.00298 -0.01712 0.00631 0.03390 105 3PZ -0.00026 0.00952 -0.00799 -0.00118 0.01238 106 4XX -0.00003 -0.00001 0.00039 0.00073 0.00041 107 4YY -0.00004 -0.00062 0.00111 -0.00077 -0.00239 108 4ZZ -0.00009 -0.00035 0.00123 -0.00002 -0.00054 109 4XY -0.00001 -0.00010 0.00030 0.00998 -0.00062 110 4XZ 0.00001 0.00007 -0.00010 0.00326 0.00016 111 4YZ 0.00028 0.00195 -0.00423 0.00018 0.00528 112 11 C 1S 0.00186 0.01707 -0.03486 0.00188 0.03636 113 2S -0.00380 -0.03504 0.06186 -0.00317 -0.06792 114 2PX -0.00042 -0.00317 0.00887 0.19659 -0.01297 115 2PY -0.00624 -0.04172 0.09217 -0.01251 -0.06232 116 2PZ 0.00771 0.06688 -0.13891 0.00890 0.13858 117 3S -0.00534 0.01067 0.01992 -0.00979 -0.09417 118 3PX -0.00025 -0.00161 0.00499 0.13666 -0.00446 119 3PY -0.00400 -0.01604 0.02428 0.00229 0.00983 120 3PZ 0.00335 -0.00093 -0.02385 0.00733 0.06300 121 4XX 0.00017 0.00176 -0.00436 0.00093 0.00381 122 4YY 0.00001 0.00069 -0.00290 -0.00034 0.00907 123 4ZZ 0.00011 -0.00425 0.00767 -0.00040 -0.00831 124 4XY -0.00001 -0.00009 0.00017 0.00687 -0.00021 125 4XZ 0.00002 0.00028 -0.00060 -0.01026 0.00081 126 4YZ 0.00041 0.00498 -0.00983 0.00072 0.00134 127 12 H 1S 0.00148 0.01153 -0.02510 0.00109 0.01534 128 2S 0.00290 0.01857 -0.03278 -0.00096 0.00089 129 13 H 1S -0.00125 -0.00850 0.01958 -0.00104 -0.01753 130 2S -0.00205 -0.01402 0.02922 -0.00094 -0.03510 131 14 H 1S 0.00000 -0.00009 -0.00012 -0.00046 -0.00514 132 2S 0.00000 0.00361 -0.00601 -0.00146 -0.00527 133 15 H 1S 0.00125 -0.00850 0.01958 -0.00104 -0.01753 134 2S 0.00205 -0.01402 0.02922 -0.00094 -0.03510 135 16 H 1S -0.00148 0.01153 -0.02510 0.00109 0.01534 136 2S -0.00290 0.01857 -0.03278 -0.00096 0.00089 137 17 C 1S 0.00440 -0.00358 0.00734 0.00051 0.01359 138 2S -0.00809 0.00791 -0.01713 -0.00028 -0.03194 139 2PX -0.00143 0.00111 -0.00115 -0.03366 -0.00455 140 2PY -0.00398 -0.01351 0.03162 0.00403 0.04723 141 2PZ -0.00736 0.00861 -0.02073 -0.00209 -0.04651 142 3S -0.00847 0.00632 -0.01342 0.00775 -0.05054 143 3PX -0.00072 -0.00106 0.00112 -0.03800 -0.00211 144 3PY -0.00246 -0.00902 0.01694 0.00832 0.02584 145 3PZ -0.00351 0.00115 -0.00400 0.00808 -0.02694 146 4XX 0.00035 0.00025 -0.00035 0.00232 -0.00071 147 4YY -0.00043 -0.00182 0.00442 -0.00063 0.01009 148 4ZZ 0.00017 0.00135 -0.00323 -0.00134 -0.00606 149 4XY -0.00003 -0.00025 0.00056 -0.00279 0.00063 150 4XZ -0.00013 0.00042 -0.00126 0.00477 -0.00240 151 4YZ 0.00018 -0.00009 -0.00009 0.00069 -0.00357 152 18 H 1S 0.00078 0.00260 -0.00424 -0.01664 -0.00635 153 2S 0.00250 0.00109 -0.00069 0.00437 -0.00412 154 19 H 1S 0.00026 0.00274 -0.00695 0.02393 -0.01132 155 2S 0.00173 0.00218 -0.00689 0.00286 -0.01143 156 20 H 1S -0.00616 -0.00789 0.01893 -0.00294 0.03336 157 2S -0.00298 -0.00972 0.02348 -0.00970 0.05616 41 42 43 44 45 41 2PZ 0.44911 42 3S 0.00000 0.20120 43 3PX 0.00000 -0.01122 0.11284 44 3PY 0.00000 -0.01216 -0.01392 0.04100 45 3PZ 0.06031 0.00000 0.00000 0.00000 0.03354 46 4XX 0.00000 -0.00962 0.00012 0.00240 0.00000 47 4YY 0.00000 -0.00455 -0.00050 -0.00493 0.00000 48 4ZZ 0.00000 -0.00163 0.00066 0.00298 0.00000 49 4XY 0.00000 0.00076 -0.00249 0.00107 0.00000 50 4XZ -0.00091 0.00000 0.00000 0.00000 -0.00042 51 4YZ -0.01556 0.00000 0.00000 0.00000 -0.00004 52 7 C 1S 0.06958 0.00291 -0.00007 0.00162 0.00225 53 2S -0.14019 0.02800 -0.00075 -0.02221 -0.01615 54 2PX -0.00981 -0.00452 0.11410 -0.01962 0.00507 55 2PY -0.15603 0.05829 -0.00104 0.05662 -0.01599 56 2PZ -0.23410 0.12177 -0.00303 -0.03908 -0.02544 57 3S -0.15948 0.00706 -0.00184 0.00280 0.00258 58 3PX -0.00526 -0.00586 0.08065 -0.01614 0.00430 59 3PY -0.10015 0.00231 0.00194 0.01293 -0.00520 60 3PZ -0.07504 0.02094 -0.00196 0.00019 0.00449 61 4XX 0.00598 -0.00224 0.00050 0.00107 0.00058 62 4YY 0.00035 -0.00286 -0.00065 -0.00100 0.00030 63 4ZZ 0.00366 0.00509 0.00020 0.00173 0.00051 64 4XY -0.00051 -0.00038 0.00422 -0.00073 -0.00026 65 4XZ -0.00072 0.00009 0.00589 -0.00093 -0.00018 66 4YZ -0.01236 0.00960 -0.00054 -0.00168 -0.00319 67 8 C 1S -0.00987 -0.00199 0.00108 0.01392 -0.00142 68 2S 0.02491 -0.01469 -0.00191 -0.01807 0.00836 69 2PX 0.00204 0.00248 -0.01690 0.00025 0.00632 70 2PY 0.03255 -0.04057 -0.00353 -0.05572 -0.00391 71 2PZ 0.01748 -0.06074 0.00023 0.00086 0.05639 72 3S -0.00157 -0.00588 0.00244 -0.01783 0.00400 73 3PX 0.00055 0.00248 -0.01934 0.00226 0.00423 74 3PY -0.00033 -0.02430 0.00139 -0.01805 -0.00615 75 3PZ -0.00315 -0.00682 0.00120 0.00010 0.01171 76 4XX -0.00011 0.00039 0.00049 0.00083 0.00014 77 4YY -0.00287 0.00143 -0.00050 -0.00178 -0.00018 78 4ZZ -0.00152 0.00052 0.00017 0.00236 -0.00199 79 4XY -0.00023 -0.00044 0.00606 -0.00138 0.00017 80 4XZ -0.00039 0.00062 -0.00233 0.00044 -0.00021 81 4YZ -0.00837 0.00578 0.00000 -0.00168 -0.00348 82 9 C 1S 0.00000 0.02647 -0.00099 -0.01711 0.00000 83 2S 0.00000 -0.03720 0.00143 0.02317 0.00000 84 2PX 0.00000 0.00853 -0.08493 0.01773 0.00000 85 2PY 0.00000 -0.06140 0.00427 0.00585 0.00000 86 2PZ -0.03301 0.00000 0.00000 0.00000 -0.06107 87 3S 0.00000 -0.06223 0.00015 0.02736 0.00000 88 3PX 0.00000 0.00731 -0.06859 0.01460 0.00000 89 3PY 0.00000 -0.02674 0.00130 -0.00183 0.00000 90 3PZ -0.01528 0.00000 0.00000 0.00000 -0.02134 91 4XX 0.00000 0.00154 0.00002 -0.00038 0.00000 92 4YY 0.00000 -0.00050 -0.00025 -0.00293 0.00000 93 4ZZ 0.00000 0.00179 0.00006 0.00122 0.00000 94 4XY 0.00000 0.00003 0.00008 -0.00017 0.00000 95 4XZ -0.00018 0.00000 0.00000 0.00000 -0.00053 96 4YZ -0.00276 0.00000 0.00000 0.00000 -0.00307 97 10 C 1S 0.00987 -0.00199 0.00108 0.01392 0.00142 98 2S -0.02491 -0.01469 -0.00191 -0.01807 -0.00836 99 2PX -0.00204 0.00248 -0.01690 0.00025 -0.00632 100 2PY -0.03255 -0.04057 -0.00353 -0.05572 0.00391 101 2PZ 0.01748 0.06074 -0.00023 -0.00086 0.05639 102 3S 0.00157 -0.00588 0.00244 -0.01783 -0.00400 103 3PX -0.00055 0.00248 -0.01934 0.00226 -0.00423 104 3PY 0.00033 -0.02430 0.00139 -0.01805 0.00615 105 3PZ -0.00315 0.00682 -0.00120 -0.00010 0.01171 106 4XX 0.00011 0.00039 0.00049 0.00083 -0.00014 107 4YY 0.00287 0.00143 -0.00050 -0.00178 0.00018 108 4ZZ 0.00152 0.00052 0.00017 0.00236 0.00199 109 4XY 0.00023 -0.00044 0.00606 -0.00138 -0.00017 110 4XZ -0.00039 -0.00062 0.00233 -0.00044 -0.00021 111 4YZ -0.00837 -0.00578 0.00000 0.00168 -0.00348 112 11 C 1S -0.06958 0.00291 -0.00007 0.00162 -0.00225 113 2S 0.14019 0.02800 -0.00075 -0.02221 0.01615 114 2PX 0.00981 -0.00452 0.11410 -0.01962 -0.00507 115 2PY 0.15603 0.05829 -0.00104 0.05662 0.01599 116 2PZ -0.23410 -0.12177 0.00303 0.03908 -0.02544 117 3S 0.15948 0.00706 -0.00184 0.00280 -0.00258 118 3PX 0.00526 -0.00586 0.08065 -0.01614 -0.00430 119 3PY 0.10015 0.00231 0.00194 0.01293 0.00520 120 3PZ -0.07504 -0.02094 0.00196 -0.00019 0.00449 121 4XX -0.00598 -0.00224 0.00050 0.00107 -0.00058 122 4YY -0.00035 -0.00286 -0.00065 -0.00100 -0.00030 123 4ZZ -0.00366 0.00509 0.00020 0.00173 -0.00051 124 4XY 0.00051 -0.00038 0.00422 -0.00073 0.00026 125 4XZ -0.00072 -0.00009 -0.00589 0.00093 -0.00018 126 4YZ -0.01236 -0.00960 0.00054 0.00168 -0.00319 127 12 H 1S -0.05125 -0.04233 0.00246 0.03024 -0.01112 128 2S -0.10889 -0.04356 0.00193 0.03263 -0.02348 129 13 H 1S 0.02991 0.04474 0.00061 0.00810 0.03233 130 2S 0.05452 0.04581 0.00146 0.00957 0.03813 131 14 H 1S 0.00000 0.01679 -0.00035 -0.00314 0.00000 132 2S 0.00000 0.01666 -0.00188 -0.01712 0.00000 133 15 H 1S -0.02991 0.04474 0.00061 0.00810 -0.03233 134 2S -0.05452 0.04581 0.00146 0.00957 -0.03813 135 16 H 1S 0.05125 -0.04233 0.00246 0.03024 0.01112 136 2S 0.10889 -0.04356 0.00193 0.03263 0.02348 137 17 C 1S -0.00591 0.00849 -0.00157 0.00314 -0.01027 138 2S 0.01767 -0.02189 0.00345 -0.00183 0.00968 139 2PX 0.00209 -0.00590 -0.02552 -0.00622 -0.00472 140 2PY -0.01768 0.06731 -0.00092 0.02046 0.00336 141 2PZ 0.01606 -0.00600 0.00296 -0.02059 -0.04746 142 3S 0.04389 -0.01330 0.00889 0.00589 0.00974 143 3PX 0.00716 0.00063 -0.02582 0.00003 -0.00193 144 3PY -0.00489 0.02905 0.00296 0.00081 -0.00003 145 3PZ 0.02199 0.00569 0.00675 -0.00373 -0.01947 146 4XX 0.00099 -0.00052 0.00123 0.00116 0.00231 147 4YY -0.00192 0.00475 -0.00085 0.00093 -0.00166 148 4ZZ 0.00097 -0.00404 -0.00037 -0.00284 -0.00022 149 4XY -0.00018 0.00119 -0.00126 0.00035 0.00022 150 4XZ 0.00011 -0.00014 0.00245 0.00030 -0.00110 151 4YZ 0.00047 0.00178 0.00043 0.00234 0.00285 152 18 H 1S 0.00523 -0.02093 -0.01043 0.00023 0.02365 153 2S -0.00012 -0.01490 0.00351 -0.00517 0.01922 154 19 H 1S 0.00396 -0.01006 0.01653 0.00788 0.01770 155 2S 0.00332 -0.00366 0.00075 0.01074 0.01253 156 20 H 1S -0.00646 0.03811 -0.00312 0.01131 -0.00164 157 2S -0.02147 0.03725 -0.00815 0.01240 -0.00553 46 47 48 49 50 46 4XX 0.00110 47 4YY -0.00009 0.00200 48 4ZZ 0.00048 -0.00116 0.00153 49 4XY 0.00017 -0.00002 -0.00018 0.00202 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00076 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 52 7 C 1S 0.00169 0.00107 -0.00460 -0.00005 -0.00031 53 2S -0.00407 -0.00301 0.00703 -0.00003 0.00060 54 2PX -0.00160 0.00016 0.00090 -0.01245 -0.01148 55 2PY -0.00200 -0.01385 0.00962 -0.00017 0.00058 56 2PZ -0.00512 -0.00254 -0.00389 0.00010 0.00066 57 3S -0.00093 -0.00692 0.00934 0.00049 0.00057 58 3PX -0.00133 0.00059 0.00047 -0.01037 -0.00842 59 3PY -0.00105 -0.00227 0.00227 -0.00010 0.00029 60 3PZ -0.00014 -0.00324 0.00050 0.00031 0.00022 61 4XX 0.00026 0.00021 -0.00034 0.00000 0.00001 62 4YY 0.00000 0.00072 -0.00049 0.00001 -0.00002 63 4ZZ -0.00022 -0.00086 0.00066 -0.00002 -0.00002 64 4XY 0.00000 0.00001 -0.00001 0.00009 0.00037 65 4XZ -0.00004 0.00000 0.00001 -0.00022 0.00004 66 4YZ -0.00042 0.00010 -0.00047 0.00003 0.00002 67 8 C 1S 0.00017 -0.00178 0.00116 -0.00010 -0.00004 68 2S -0.00007 0.00405 -0.00236 0.00021 0.00009 69 2PX -0.00039 0.00083 -0.00018 -0.00301 -0.01127 70 2PY -0.00064 0.01026 -0.00435 0.00073 0.00081 71 2PZ -0.00001 0.00065 0.00007 0.00004 0.00013 72 3S -0.00088 0.00511 -0.00391 -0.00037 0.00002 73 3PX -0.00022 0.00043 -0.00011 -0.00165 -0.00801 74 3PY -0.00034 0.00461 -0.00227 0.00006 0.00030 75 3PZ -0.00026 -0.00082 0.00043 -0.00018 0.00013 76 4XX 0.00002 -0.00011 0.00004 -0.00006 -0.00003 77 4YY -0.00011 0.00013 0.00010 0.00006 0.00005 78 4ZZ 0.00004 -0.00041 0.00015 -0.00003 -0.00001 79 4XY -0.00009 0.00005 0.00003 -0.00066 -0.00040 80 4XZ 0.00001 -0.00001 -0.00001 0.00014 0.00006 81 4YZ -0.00013 -0.00011 -0.00015 0.00000 0.00002 82 9 C 1S -0.00046 0.00022 -0.00036 0.00003 0.00000 83 2S 0.00052 -0.00106 0.00097 -0.00010 0.00000 84 2PX 0.00063 -0.00019 -0.00026 0.00472 0.00000 85 2PY 0.00033 -0.00139 0.00059 -0.00035 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00013 87 3S 0.00137 -0.00003 0.00159 0.00019 0.00000 88 3PX 0.00073 -0.00024 -0.00026 0.00549 0.00000 89 3PY 0.00058 0.00045 -0.00009 -0.00003 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 91 4XX -0.00002 -0.00002 0.00000 -0.00002 0.00000 92 4YY -0.00005 0.00061 -0.00031 0.00006 0.00000 93 4ZZ 0.00002 -0.00029 0.00008 -0.00001 0.00000 94 4XY -0.00003 0.00005 -0.00001 -0.00020 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00070 96 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 97 10 C 1S 0.00017 -0.00178 0.00116 -0.00010 0.00004 98 2S -0.00007 0.00405 -0.00236 0.00021 -0.00009 99 2PX -0.00039 0.00083 -0.00018 -0.00301 0.01127 100 2PY -0.00064 0.01026 -0.00435 0.00073 -0.00081 101 2PZ 0.00001 -0.00065 -0.00007 -0.00004 0.00013 102 3S -0.00088 0.00511 -0.00391 -0.00037 -0.00002 103 3PX -0.00022 0.00043 -0.00011 -0.00165 0.00801 104 3PY -0.00034 0.00461 -0.00227 0.00006 -0.00030 105 3PZ 0.00026 0.00082 -0.00043 0.00018 0.00013 106 4XX 0.00002 -0.00011 0.00004 -0.00006 0.00003 107 4YY -0.00011 0.00013 0.00010 0.00006 -0.00005 108 4ZZ 0.00004 -0.00041 0.00015 -0.00003 0.00001 109 4XY -0.00009 0.00005 0.00003 -0.00066 0.00040 110 4XZ -0.00001 0.00001 0.00001 -0.00014 0.00006 111 4YZ 0.00013 0.00011 0.00015 0.00000 0.00002 112 11 C 1S 0.00169 0.00107 -0.00460 -0.00005 0.00031 113 2S -0.00407 -0.00301 0.00703 -0.00003 -0.00060 114 2PX -0.00160 0.00016 0.00090 -0.01245 0.01148 115 2PY -0.00200 -0.01385 0.00962 -0.00017 -0.00058 116 2PZ 0.00512 0.00254 0.00389 -0.00010 0.00066 117 3S -0.00093 -0.00692 0.00934 0.00049 -0.00057 118 3PX -0.00133 0.00059 0.00047 -0.01037 0.00842 119 3PY -0.00105 -0.00227 0.00227 -0.00010 -0.00029 120 3PZ 0.00014 0.00324 -0.00050 -0.00031 0.00022 121 4XX 0.00026 0.00021 -0.00034 0.00000 -0.00001 122 4YY 0.00000 0.00072 -0.00049 0.00001 0.00002 123 4ZZ -0.00022 -0.00086 0.00066 -0.00002 0.00002 124 4XY 0.00000 0.00001 -0.00001 0.00009 -0.00037 125 4XZ 0.00004 0.00000 -0.00001 0.00022 0.00004 126 4YZ 0.00042 -0.00010 0.00047 -0.00003 0.00002 127 12 H 1S 0.00082 -0.00477 0.00841 -0.00032 0.00011 128 2S 0.00182 -0.00517 0.00691 -0.00005 0.00027 129 13 H 1S -0.00006 -0.00250 0.00040 -0.00014 0.00004 130 2S -0.00024 -0.00377 0.00116 -0.00021 0.00002 131 14 H 1S -0.00010 0.00199 -0.00081 0.00013 0.00000 132 2S -0.00018 0.00376 -0.00202 0.00029 0.00000 133 15 H 1S -0.00006 -0.00250 0.00040 -0.00014 -0.00004 134 2S -0.00024 -0.00377 0.00116 -0.00021 -0.00002 135 16 H 1S 0.00082 -0.00477 0.00841 -0.00032 -0.00011 136 2S 0.00182 -0.00517 0.00691 -0.00005 -0.00027 137 17 C 1S -0.00052 0.00029 -0.00043 0.00062 0.00009 138 2S 0.00102 -0.00020 0.00085 -0.00142 -0.00015 139 2PX -0.00001 -0.00007 0.00041 0.00038 -0.00088 140 2PY -0.00085 -0.00224 -0.00140 0.00151 0.00007 141 2PZ 0.00080 -0.00039 0.00226 -0.00237 -0.00029 142 3S 0.00127 -0.00247 0.00200 -0.00215 0.00035 143 3PX 0.00019 -0.00014 -0.00004 0.00264 -0.00003 144 3PY -0.00076 0.00051 -0.00174 0.00069 -0.00045 145 3PZ 0.00036 -0.00154 0.00160 -0.00125 -0.00026 146 4XX 0.00010 -0.00010 -0.00005 0.00053 0.00003 147 4YY -0.00029 0.00023 -0.00036 -0.00006 -0.00001 148 4ZZ 0.00010 0.00012 0.00019 -0.00036 -0.00002 149 4XY -0.00007 -0.00002 0.00001 -0.00053 0.00005 150 4XZ 0.00023 -0.00013 0.00003 0.00141 0.00003 151 4YZ 0.00014 -0.00054 0.00026 0.00013 0.00001 152 18 H 1S -0.00006 0.00031 0.00026 -0.00274 -0.00037 153 2S -0.00070 0.00046 0.00045 -0.00672 -0.00106 154 19 H 1S 0.00093 -0.00039 -0.00009 0.00354 0.00055 155 2S 0.00153 -0.00083 -0.00029 0.00970 0.00095 156 20 H 1S -0.00069 -0.00088 -0.00095 -0.00031 -0.00006 157 2S -0.00126 -0.00002 -0.00139 -0.00040 0.00022 51 52 53 54 55 51 4YZ 0.00158 52 7 C 1S -0.00510 2.05212 53 2S 0.01006 -0.06093 0.32263 54 2PX 0.00075 0.00035 -0.00025 0.35757 55 2PY -0.00105 0.00089 -0.00895 0.00220 0.41819 56 2PZ 0.01110 0.00203 -0.00047 0.00087 -0.00683 57 3S 0.01181 -0.17128 0.25886 -0.00433 0.05148 58 3PX 0.00062 0.00004 0.00068 0.26019 -0.00577 59 3PY 0.00236 -0.00782 0.02125 0.00525 0.13592 60 3PZ 0.00419 0.00069 -0.02127 -0.00302 0.02697 61 4XX -0.00039 -0.01125 -0.01594 -0.00022 -0.00095 62 4YY 0.00013 -0.01802 -0.00129 -0.00017 -0.01089 63 4ZZ -0.00044 -0.01971 0.00114 0.00062 0.01660 64 4XY 0.00002 -0.00035 0.00077 -0.00384 -0.00029 65 4XZ 0.00002 -0.00003 0.00011 0.00623 0.00000 66 4YZ 0.00045 0.00182 -0.00306 0.00006 0.00087 67 8 C 1S -0.00112 0.01743 -0.03551 0.00336 0.07958 68 2S 0.00218 -0.03535 0.06248 -0.00734 -0.16281 69 2PX 0.00093 -0.00342 0.00716 0.21659 -0.02431 70 2PY 0.00664 -0.08087 0.16928 -0.02353 -0.31458 71 2PZ 0.00081 -0.00168 -0.00177 -0.00139 0.00244 72 3S 0.00288 0.00072 0.03173 0.00399 -0.13995 73 3PX 0.00052 -0.00044 0.00159 0.14113 -0.01056 74 3PY 0.00182 -0.01380 0.04385 -0.00445 -0.08816 75 3PZ 0.00051 0.00513 0.00178 0.00067 0.01007 76 4XX -0.00013 0.00192 -0.00440 0.00131 0.00654 77 4YY 0.00034 -0.00659 0.01169 -0.00128 -0.00635 78 4ZZ -0.00026 0.00322 -0.00767 0.00055 0.01208 79 4XY 0.00005 -0.00041 0.00082 0.01439 -0.00133 80 4XZ 0.00001 0.00001 -0.00003 -0.00175 0.00008 81 4YZ 0.00034 0.00037 -0.00030 0.00005 -0.00143 82 9 C 1S 0.00000 -0.00309 0.00841 -0.00049 -0.01422 83 2S 0.00000 0.00834 -0.01945 0.00158 0.03718 84 2PX 0.00000 0.00034 -0.00137 -0.04122 0.00407 85 2PY 0.00000 0.01148 -0.02875 0.00347 0.04007 86 2PZ 0.00332 -0.00824 0.02530 -0.00084 -0.03022 87 3S 0.00000 -0.00699 -0.00595 -0.00196 0.02899 88 3PX 0.00000 -0.00041 -0.00014 -0.05078 0.00236 89 3PY 0.00000 -0.00526 -0.00092 -0.00111 -0.00794 90 3PZ 0.00232 -0.00514 0.01406 -0.00306 -0.03821 91 4XX 0.00000 0.00012 0.00008 0.00027 0.00028 92 4YY 0.00000 -0.00184 0.00426 -0.00067 -0.00990 93 4ZZ 0.00000 0.00108 -0.00221 0.00014 0.00360 94 4XY 0.00000 -0.00010 0.00022 0.00281 -0.00065 95 4XZ -0.00005 0.00004 -0.00007 -0.01070 0.00079 96 4YZ -0.00017 0.00118 -0.00225 0.00077 0.00615 97 10 C 1S 0.00112 -0.00332 0.00577 -0.00028 -0.00541 98 2S -0.00218 0.00588 -0.01224 0.00044 0.01145 99 2PX -0.00093 0.00000 0.00017 -0.12721 0.00535 100 2PY -0.00664 0.00271 -0.00746 0.00510 -0.01673 101 2PZ 0.00081 -0.00776 0.01508 -0.00199 -0.02532 102 3S -0.00288 0.02352 -0.03220 0.00754 0.02497 103 3PX -0.00052 0.00015 0.00003 -0.10374 0.00419 104 3PY -0.00182 0.00502 -0.00648 0.00524 -0.02094 105 3PZ 0.00051 -0.00994 0.01258 -0.00416 -0.02175 106 4XX 0.00013 -0.00036 0.00043 0.00016 -0.00020 107 4YY -0.00034 -0.00017 0.00039 -0.00022 -0.00211 108 4ZZ 0.00026 0.00008 -0.00041 0.00008 0.00186 109 4XY -0.00005 0.00002 0.00002 0.00218 -0.00021 110 4XZ 0.00001 0.00000 0.00004 -0.00012 0.00005 111 4YZ 0.00034 -0.00026 0.00087 0.00009 0.00164 112 11 C 1S 0.00510 -0.00385 0.00941 0.00044 0.00377 113 2S -0.01006 0.00941 -0.02147 -0.00001 -0.00846 114 2PX -0.00075 0.00044 -0.00001 0.00654 -0.00054 115 2PY 0.00105 0.00377 -0.00846 -0.00054 0.00197 116 2PZ 0.01110 -0.01544 0.03709 0.00062 0.01301 117 3S -0.01181 0.00515 -0.02604 -0.01005 0.00415 118 3PX -0.00062 0.00058 -0.00024 0.00369 -0.00168 119 3PY -0.00236 0.01067 -0.01645 0.00147 -0.02369 120 3PZ 0.00419 -0.00208 0.01386 0.00485 -0.01261 121 4XX 0.00039 -0.00001 0.00025 0.00073 0.00040 122 4YY -0.00013 0.00109 -0.00187 -0.00057 -0.00199 123 4ZZ 0.00044 -0.00175 0.00378 0.00011 0.00383 124 4XY -0.00002 0.00008 -0.00015 0.00742 -0.00053 125 4XZ 0.00002 -0.00003 0.00006 -0.00733 0.00040 126 4YZ 0.00045 -0.00079 0.00178 0.00050 0.00184 127 12 H 1S 0.00344 -0.00728 0.01642 0.00105 0.01363 128 2S 0.00627 -0.01341 0.02699 -0.00046 0.03370 129 13 H 1S 0.00084 -0.00079 0.00121 -0.00011 -0.00281 130 2S 0.00029 0.00119 -0.00198 0.00024 -0.00385 131 14 H 1S 0.00000 -0.00819 0.01884 -0.00150 -0.03458 132 2S 0.00000 -0.01356 0.02868 -0.00375 -0.06872 133 15 H 1S -0.00084 0.01359 -0.02884 0.00200 0.04093 134 2S -0.00029 0.01824 -0.03336 0.00460 0.08037 135 16 H 1S -0.00344 -0.06020 0.11321 0.00333 0.12857 136 2S -0.00627 -0.01286 0.02357 0.00029 0.11667 137 17 C 1S 0.00198 -0.00255 0.00547 -0.00226 0.00746 138 2S -0.00400 0.00611 -0.01276 0.00639 -0.02096 139 2PX -0.00098 0.00124 -0.00138 -0.01094 -0.00346 140 2PY 0.00749 -0.00883 0.01903 -0.00426 0.02582 141 2PZ -0.00855 -0.00103 0.00426 0.00859 0.00641 142 3S -0.00445 0.00664 -0.01241 0.00590 -0.02608 143 3PX -0.00044 0.00132 -0.00181 -0.03475 -0.00516 144 3PY 0.00332 -0.00135 0.00316 0.00770 -0.01126 145 3PZ -0.00388 -0.00078 0.00323 0.01075 0.00309 146 4XX 0.00029 0.00040 -0.00099 -0.00159 -0.00181 147 4YY 0.00005 -0.00044 0.00104 0.00004 0.00155 148 4ZZ -0.00019 0.00015 -0.00020 0.00113 -0.00128 149 4XY 0.00016 -0.00018 0.00037 0.00056 0.00047 150 4XZ -0.00019 -0.00020 0.00032 -0.00498 0.00073 151 4YZ 0.00060 -0.00074 0.00122 -0.00002 0.00239 152 18 H 1S 0.00094 0.00369 -0.00832 0.01051 -0.01284 153 2S 0.00194 0.00108 -0.00263 0.05239 -0.00676 154 19 H 1S 0.00059 0.00197 -0.00586 -0.01063 -0.00708 155 2S 0.00117 0.00078 -0.00269 -0.05921 -0.00231 156 20 H 1S 0.00198 -0.00361 0.00820 0.00051 0.01209 157 2S 0.00208 -0.00570 0.01222 -0.00526 0.02911 56 57 58 59 60 56 2PZ 0.40926 57 3S 0.02064 0.26633 58 3PX -0.00047 -0.00449 0.19314 59 3PY 0.01276 0.03685 0.00247 0.05965 60 3PZ 0.13218 0.00969 -0.00324 0.01569 0.05953 61 4XX 0.00025 -0.01172 -0.00016 -0.00146 0.00093 62 4YY -0.00024 -0.00223 0.00016 -0.00216 -0.00047 63 4ZZ -0.00592 0.00321 0.00008 0.00379 -0.00109 64 4XY 0.00029 0.00036 -0.00230 0.00018 -0.00005 65 4XZ 0.00084 -0.00014 0.00433 0.00016 0.00008 66 4YZ 0.01965 -0.00367 -0.00003 0.00055 0.00496 67 8 C 1S -0.00281 0.00945 0.00035 0.01080 0.00531 68 2S 0.00343 0.01671 -0.00156 -0.03696 0.00171 69 2PX -0.00234 0.00534 0.14254 -0.00806 -0.00262 70 2PY 0.00646 0.09784 -0.01055 -0.09068 -0.03975 71 2PZ 0.01687 0.04831 0.00045 0.02067 0.03902 72 3S 0.03593 -0.01266 0.00708 -0.02414 0.01077 73 3PX -0.00208 0.00158 0.09334 -0.00380 -0.00112 74 3PY -0.00516 0.01556 -0.00052 -0.02032 -0.01569 75 3PZ 0.02244 0.01517 0.00058 0.00699 0.01449 76 4XX -0.00061 -0.00184 0.00084 0.00142 -0.00014 77 4YY 0.00039 0.01018 -0.00089 -0.00209 -0.00155 78 4ZZ -0.00035 -0.00782 0.00019 0.00395 0.00096 79 4XY 0.00007 0.00018 0.01105 -0.00014 -0.00032 80 4XZ 0.00059 -0.00001 -0.00217 -0.00010 0.00021 81 4YZ 0.01306 -0.00298 0.00002 -0.00025 0.00295 82 9 C 1S 0.00571 -0.00771 -0.00015 -0.00301 -0.00914 83 2S -0.01291 -0.00537 0.00081 0.01481 0.00876 84 2PX -0.00065 0.00249 -0.05633 -0.00139 0.00333 85 2PY -0.00899 -0.06296 0.00486 0.04693 0.01733 86 2PZ 0.01605 -0.03379 -0.00091 -0.01262 -0.02941 87 3S -0.05283 0.01292 -0.00155 0.01350 -0.00540 88 3PX -0.00062 0.00444 -0.05582 -0.00215 0.00255 89 3PY -0.01102 -0.01247 0.00060 0.00785 0.00005 90 3PZ 0.02721 -0.00587 -0.00192 -0.01221 -0.00317 91 4XX -0.00002 -0.00002 0.00014 -0.00008 -0.00031 92 4YY 0.00112 0.00418 -0.00031 -0.00404 -0.00141 93 4ZZ 0.00014 -0.00314 0.00005 0.00171 0.00080 94 4XY 0.00004 0.00016 0.00147 -0.00028 -0.00012 95 4XZ 0.00010 -0.00025 -0.00783 0.00022 -0.00005 96 4YZ -0.00134 -0.00402 0.00043 0.00169 -0.00173 97 10 C 1S 0.00683 0.02483 -0.00058 -0.01093 0.01141 98 2S -0.01567 -0.03788 0.00086 0.01678 -0.01737 99 2PX 0.00072 -0.00230 -0.10903 0.00051 -0.00111 100 2PY -0.02368 -0.00942 0.00578 0.00447 -0.01577 101 2PZ 0.01143 0.07071 -0.00131 -0.01650 0.01422 102 3S -0.03956 -0.06266 0.00654 0.02029 -0.02366 103 3PX 0.00092 -0.00117 -0.08565 0.00034 -0.00015 104 3PY -0.01567 -0.00717 0.00551 -0.00031 -0.00608 105 3PZ -0.00290 0.02448 -0.00270 -0.00763 -0.00153 106 4XX 0.00001 0.00120 0.00013 -0.00056 0.00026 107 4YY -0.00068 0.00079 -0.00021 -0.00173 -0.00103 108 4ZZ 0.00103 0.00099 0.00006 0.00114 0.00199 109 4XY -0.00002 -0.00054 0.00212 0.00011 -0.00034 110 4XZ 0.00006 -0.00015 0.00080 0.00020 -0.00007 111 4YZ 0.00106 0.00071 0.00004 0.00176 0.00017 112 11 C 1S 0.01544 0.00515 0.00058 0.01067 0.00208 113 2S -0.03709 -0.02604 -0.00024 -0.01645 -0.01386 114 2PX -0.00062 -0.01005 0.00369 0.00147 -0.00485 115 2PY -0.01301 0.00415 -0.00168 -0.02369 0.01261 116 2PZ 0.04800 0.08394 0.00179 0.04908 0.03005 117 3S -0.08394 -0.03192 -0.00930 -0.02825 -0.03055 118 3PX -0.00179 -0.00930 0.00544 0.00159 -0.00487 119 3PY -0.04908 -0.02825 0.00159 -0.01605 -0.01500 120 3PZ 0.03005 0.03055 0.00487 0.01500 0.01358 121 4XX 0.00010 0.00086 0.00057 0.00061 0.00020 122 4YY -0.00487 -0.00364 -0.00028 0.00036 -0.00254 123 4ZZ 0.01016 0.00527 -0.00009 0.00112 0.00424 124 4XY -0.00043 -0.00033 0.00589 -0.00002 -0.00024 125 4XZ 0.00019 0.00032 -0.00514 0.00011 0.00023 126 4YZ 0.00307 0.00296 0.00036 0.00283 0.00184 127 12 H 1S 0.02889 0.04249 0.00076 0.01817 0.02182 128 2S 0.06469 0.05086 -0.00112 0.02753 0.03314 129 13 H 1S 0.00370 0.02163 -0.00019 -0.00493 0.00717 130 2S 0.00367 0.02336 -0.00011 -0.00917 0.01278 131 14 H 1S 0.00249 0.04102 -0.00140 -0.02981 -0.00995 132 2S 0.00889 0.03947 -0.00236 -0.03791 -0.01315 133 15 H 1S 0.01782 -0.05459 0.00015 0.00748 0.00030 134 2S 0.03999 -0.05055 0.00112 0.01976 0.00706 135 16 H 1S -0.23526 0.10237 0.00114 0.04092 -0.07037 136 2S -0.21456 0.03035 -0.00154 0.02887 -0.05290 137 17 C 1S -0.00155 0.00260 -0.00198 0.00150 -0.00655 138 2S 0.00359 -0.01571 0.00534 -0.00286 0.01096 139 2PX 0.00285 -0.01476 0.00211 0.00372 -0.00310 140 2PY -0.00295 0.03804 -0.00485 0.00517 -0.01649 141 2PZ -0.03151 -0.02612 0.00503 -0.02198 -0.04845 142 3S -0.00619 -0.01512 0.00537 -0.01230 0.00838 143 3PX 0.00164 -0.00736 -0.02282 -0.00103 -0.00088 144 3PY 0.01175 0.00638 0.00518 -0.00422 -0.00657 145 3PZ -0.02221 -0.00988 0.00729 -0.01318 -0.02390 146 4XX 0.00179 0.00097 -0.00182 -0.00009 0.00282 147 4YY -0.00276 -0.00050 0.00024 0.00035 -0.00347 148 4ZZ 0.00102 -0.00090 0.00126 -0.00031 0.00041 149 4XY 0.00007 0.00085 0.00077 -0.00001 -0.00017 150 4XZ -0.00083 0.00079 -0.00555 -0.00070 -0.00071 151 4YZ 0.00073 0.00439 -0.00011 0.00114 0.00237 152 18 H 1S 0.01435 -0.00441 0.01596 0.01072 0.02637 153 2S 0.01229 0.00028 0.04913 0.01052 0.01900 154 19 H 1S 0.00821 0.00958 -0.01665 0.00141 0.02080 155 2S 0.00741 0.01414 -0.05684 -0.00034 0.01708 156 20 H 1S -0.00990 0.01126 0.00090 0.00198 -0.01611 157 2S -0.01846 0.01330 -0.00297 0.00947 -0.01984 61 62 63 64 65 61 4XX 0.00093 62 4YY 0.00019 0.00084 63 4ZZ -0.00002 -0.00049 0.00130 64 4XY 0.00001 -0.00002 -0.00003 0.00056 65 4XZ 0.00002 -0.00003 0.00000 0.00019 0.00033 66 4YZ 0.00018 0.00006 -0.00035 0.00000 0.00005 67 8 C 1S 0.00182 -0.00644 0.00298 -0.00041 0.00002 68 2S -0.00424 0.01136 -0.00719 0.00077 -0.00009 69 2PX -0.00117 0.00110 -0.00049 -0.01183 -0.00017 70 2PY -0.00580 0.00418 -0.01143 0.00100 -0.00017 71 2PZ -0.00093 0.00065 0.00025 0.00007 -0.00056 72 3S -0.00248 0.01024 -0.00780 0.00077 0.00027 73 3PX -0.00070 0.00069 -0.00014 -0.00821 -0.00061 74 3PY -0.00142 0.00133 -0.00378 0.00053 0.00008 75 3PZ -0.00030 -0.00087 0.00056 0.00005 -0.00006 76 4XX 0.00029 -0.00047 0.00027 -0.00003 0.00002 77 4YY -0.00046 -0.00005 -0.00013 0.00002 -0.00002 78 4ZZ 0.00027 -0.00007 0.00042 -0.00001 0.00001 79 4XY -0.00003 0.00002 -0.00003 0.00007 0.00031 80 4XZ -0.00002 0.00003 -0.00001 -0.00030 -0.00007 81 4YZ 0.00004 0.00010 -0.00027 0.00003 0.00006 82 9 C 1S 0.00015 -0.00046 -0.00031 -0.00002 0.00008 83 2S 0.00004 0.00102 0.00107 0.00002 -0.00017 84 2PX -0.00085 0.00090 0.00010 -0.01031 -0.00308 85 2PY -0.00022 0.00314 0.00093 0.00063 -0.00009 86 2PZ 0.00054 -0.00366 -0.00149 -0.00016 0.00033 87 3S -0.00005 0.00075 0.00046 -0.00003 -0.00033 88 3PX -0.00060 0.00054 0.00004 -0.00714 -0.00277 89 3PY -0.00018 0.00127 -0.00059 0.00034 -0.00006 90 3PZ 0.00007 -0.00023 -0.00216 0.00007 0.00014 91 4XX 0.00004 -0.00010 0.00002 -0.00002 0.00001 92 4YY -0.00012 0.00002 -0.00036 0.00002 -0.00001 93 4ZZ 0.00004 0.00016 0.00011 0.00000 0.00001 94 4XY -0.00002 0.00003 -0.00002 -0.00022 0.00006 95 4XZ 0.00003 -0.00004 0.00001 0.00034 0.00004 96 4YZ 0.00014 -0.00035 0.00024 -0.00004 0.00002 97 10 C 1S -0.00035 0.00000 -0.00008 0.00001 -0.00001 98 2S 0.00043 0.00003 -0.00005 -0.00003 0.00001 99 2PX -0.00005 0.00024 -0.00016 -0.00075 0.00094 100 2PY -0.00026 0.00157 -0.00138 0.00013 -0.00013 101 2PZ -0.00036 0.00110 -0.00098 0.00004 -0.00004 102 3S 0.00106 0.00060 0.00086 0.00016 0.00025 103 3PX -0.00002 0.00017 -0.00012 -0.00031 0.00016 104 3PY 0.00005 0.00154 -0.00130 0.00023 0.00001 105 3PZ -0.00027 0.00078 -0.00123 0.00006 -0.00008 106 4XX 0.00001 0.00000 -0.00002 0.00003 0.00003 107 4YY 0.00000 -0.00010 0.00003 -0.00004 -0.00002 108 4ZZ -0.00002 0.00009 0.00008 0.00000 -0.00001 109 4XY 0.00004 -0.00003 0.00000 0.00046 0.00035 110 4XZ 0.00003 -0.00002 -0.00002 0.00036 0.00008 111 4YZ 0.00001 0.00006 -0.00028 -0.00001 0.00001 112 11 C 1S -0.00001 0.00109 -0.00175 0.00008 0.00003 113 2S 0.00025 -0.00187 0.00378 -0.00015 -0.00006 114 2PX 0.00073 -0.00057 0.00011 0.00742 0.00733 115 2PY 0.00040 -0.00199 0.00383 -0.00053 -0.00040 116 2PZ -0.00010 0.00487 -0.01016 0.00043 0.00019 117 3S 0.00086 -0.00364 0.00527 -0.00033 -0.00032 118 3PX 0.00057 -0.00028 -0.00009 0.00589 0.00514 119 3PY 0.00061 0.00036 0.00112 -0.00002 -0.00011 120 3PZ -0.00020 0.00254 -0.00424 0.00024 0.00023 121 4XX 0.00003 0.00009 -0.00018 0.00002 0.00002 122 4YY 0.00009 0.00021 -0.00019 -0.00002 -0.00003 123 4ZZ -0.00018 -0.00019 0.00014 0.00001 0.00002 124 4XY 0.00002 -0.00002 0.00001 0.00019 0.00016 125 4XZ -0.00002 0.00003 -0.00002 -0.00016 -0.00032 126 4YZ -0.00002 0.00009 -0.00041 0.00002 0.00002 127 12 H 1S -0.00014 0.00095 -0.00297 0.00010 0.00008 128 2S -0.00057 0.00045 -0.00303 0.00011 0.00011 129 13 H 1S 0.00001 0.00005 0.00070 -0.00003 -0.00004 130 2S -0.00010 -0.00010 0.00148 -0.00004 -0.00007 131 14 H 1S -0.00013 -0.00120 -0.00111 -0.00005 0.00005 132 2S -0.00041 -0.00061 -0.00245 -0.00002 0.00003 133 15 H 1S 0.00076 0.00243 0.00052 0.00016 0.00041 134 2S 0.00129 -0.00068 0.00205 0.00000 0.00047 135 16 H 1S -0.00607 -0.00370 0.00994 -0.00002 -0.00043 136 2S -0.00208 -0.00365 0.00947 -0.00026 -0.00053 137 17 C 1S -0.00025 -0.00023 0.00016 0.00003 0.00000 138 2S 0.00051 0.00000 -0.00030 -0.00012 0.00007 139 2PX 0.00000 -0.00010 -0.00001 0.00048 -0.00149 140 2PY -0.00050 -0.00087 0.00084 0.00020 -0.00001 141 2PZ 0.00007 -0.00203 0.00274 -0.00018 0.00005 142 3S 0.00044 -0.00050 0.00038 0.00032 0.00037 143 3PX 0.00001 0.00000 -0.00004 -0.00017 -0.00145 144 3PY 0.00014 0.00019 -0.00069 0.00005 0.00018 145 3PZ -0.00009 -0.00120 0.00177 0.00009 0.00028 146 4XX 0.00004 0.00007 -0.00014 0.00002 0.00005 147 4YY -0.00003 0.00009 0.00001 0.00000 -0.00003 148 4ZZ 0.00002 -0.00006 0.00002 -0.00001 -0.00002 149 4XY -0.00002 0.00000 0.00001 -0.00007 -0.00004 150 4XZ 0.00000 -0.00010 0.00010 0.00006 0.00008 151 4YZ -0.00007 -0.00013 0.00011 0.00002 0.00001 152 18 H 1S 0.00013 0.00084 -0.00119 0.00010 -0.00053 153 2S -0.00004 0.00060 -0.00085 0.00017 0.00030 154 19 H 1S 0.00020 0.00034 -0.00062 -0.00015 0.00079 155 2S 0.00006 0.00005 -0.00034 -0.00027 -0.00018 156 20 H 1S -0.00018 -0.00041 0.00062 0.00005 -0.00015 157 2S -0.00047 -0.00012 0.00081 -0.00002 -0.00034 66 67 68 69 70 66 4YZ 0.00156 67 8 C 1S 0.00010 2.05275 68 2S -0.00062 -0.06360 0.32989 69 2PX -0.00009 -0.00001 0.00008 0.32621 70 2PY -0.00220 0.00056 0.00095 0.00448 0.42033 71 2PZ -0.01332 -0.00057 0.00702 0.00039 -0.00138 72 3S 0.00191 -0.16926 0.25943 0.00142 0.00402 73 3PX 0.00003 0.00005 -0.00063 0.21935 -0.00394 74 3PY -0.00061 0.00177 -0.01416 -0.00240 0.12887 75 3PZ -0.00306 0.00167 -0.01968 -0.00073 0.00488 76 4XX 0.00000 -0.01115 -0.01622 0.00028 0.00008 77 4YY -0.00005 -0.01741 -0.00250 0.00034 0.01369 78 4ZZ 0.00028 -0.01960 0.00120 -0.00084 -0.01720 79 4XY 0.00000 -0.00035 0.00075 0.00394 0.00049 80 4XZ 0.00006 -0.00015 0.00028 0.00601 -0.00044 81 4YZ 0.00124 -0.00213 0.00360 -0.00050 -0.00060 82 9 C 1S 0.00199 0.01707 -0.03437 0.00151 0.04040 83 2S -0.00417 -0.03437 0.05987 -0.00317 -0.08645 84 2PX -0.00013 -0.00177 0.00371 0.20949 -0.01285 85 2PY -0.00552 -0.04077 0.07975 -0.01222 -0.06963 86 2PZ 0.00795 0.06888 -0.14540 0.00544 0.14993 87 3S -0.00581 0.00458 0.02290 -0.00172 -0.04426 88 3PX 0.00001 -0.00006 0.00111 0.13760 -0.00641 89 3PY -0.00186 -0.00169 0.02138 -0.00594 0.00542 90 3PZ 0.00337 0.01038 -0.02916 0.00102 0.07001 91 4XX 0.00016 0.00190 -0.00435 0.00050 0.00257 92 4YY 0.00005 0.00070 -0.00234 0.00008 0.01229 93 4ZZ 0.00017 -0.00430 0.00686 -0.00034 -0.00836 94 4XY -0.00001 -0.00005 0.00008 0.00606 0.00024 95 4XZ 0.00001 0.00020 -0.00041 -0.01055 0.00040 96 4YZ 0.00036 0.00496 -0.01009 0.00038 -0.00074 97 10 C 1S -0.00026 -0.00357 0.00958 -0.00002 -0.00114 98 2S 0.00082 0.00958 -0.02283 0.00029 0.00517 99 2PX -0.00009 -0.00002 0.00029 -0.01359 0.00092 100 2PY -0.00132 -0.00114 0.00517 0.00092 0.00177 101 2PZ -0.00104 -0.01464 0.03941 -0.00007 -0.01146 102 3S 0.00024 -0.00645 -0.00739 -0.00312 -0.02992 103 3PX -0.00007 -0.00047 0.00090 -0.02212 0.00115 104 3PY -0.00189 -0.00996 0.01674 -0.00091 0.00610 105 3PZ -0.00049 0.00086 0.00915 -0.00035 0.01966 106 4XX 0.00002 0.00015 0.00002 -0.00058 0.00017 107 4YY 0.00011 0.00122 -0.00230 0.00069 0.00246 108 4ZZ -0.00032 -0.00217 0.00480 -0.00017 -0.00452 109 4XY -0.00001 0.00005 -0.00012 -0.00811 0.00049 110 4XZ 0.00001 0.00004 -0.00011 -0.00787 0.00046 111 4YZ 0.00021 0.00090 -0.00217 0.00031 0.00134 112 11 C 1S 0.00079 -0.00332 0.00588 0.00000 0.00271 113 2S -0.00178 0.00577 -0.01224 0.00017 -0.00746 114 2PX -0.00050 -0.00028 0.00044 -0.12721 0.00510 115 2PY -0.00184 -0.00541 0.01145 0.00535 -0.01673 116 2PZ 0.00307 -0.00683 0.01567 -0.00072 0.02368 117 3S -0.00296 0.02483 -0.03788 -0.00230 -0.00942 118 3PX -0.00036 -0.00058 0.00086 -0.10903 0.00578 119 3PY -0.00283 -0.01093 0.01678 0.00051 0.00447 120 3PZ 0.00184 -0.01141 0.01737 0.00111 0.01577 121 4XX 0.00002 -0.00035 0.00043 -0.00005 -0.00026 122 4YY -0.00009 0.00000 0.00003 0.00024 0.00157 123 4ZZ 0.00041 -0.00008 -0.00005 -0.00016 -0.00138 124 4XY -0.00002 0.00001 -0.00003 -0.00075 0.00013 125 4XZ 0.00002 0.00001 -0.00001 -0.00094 0.00013 126 4YZ 0.00012 0.00026 -0.00082 0.00009 0.00132 127 12 H 1S 0.00137 -0.00139 0.00323 -0.00001 0.00476 128 2S 0.00291 0.00167 -0.00224 -0.00052 -0.00209 129 13 H 1S -0.00094 -0.00853 0.02021 -0.00018 -0.01551 130 2S -0.00238 -0.01464 0.03186 -0.00040 -0.02623 131 14 H 1S 0.00154 0.01290 -0.02718 0.00163 0.03941 132 2S 0.00219 0.01694 -0.03022 0.00359 0.08360 133 15 H 1S 0.00923 -0.06002 0.11401 -0.00751 -0.13003 134 2S 0.00961 -0.01423 0.02719 -0.00660 -0.11591 135 16 H 1S -0.01337 0.01242 -0.02688 -0.00167 -0.04116 136 2S -0.01283 0.01615 -0.02986 -0.00337 -0.08556 137 17 C 1S 0.00008 0.00067 -0.00163 -0.00018 -0.00261 138 2S -0.00030 -0.00214 0.00359 0.00118 0.00816 139 2PX 0.00005 -0.00054 0.00045 -0.00492 0.00209 140 2PY 0.00114 0.00267 -0.00496 -0.00087 -0.00976 141 2PZ -0.00225 0.00166 -0.00405 -0.00056 -0.00852 142 3S -0.00101 -0.00201 0.00447 -0.00843 0.01156 143 3PX 0.00008 -0.00085 0.00140 -0.00323 0.00413 144 3PY 0.00137 -0.00164 0.00260 0.00585 0.01141 145 3PZ -0.00154 0.00061 -0.00169 -0.00049 -0.00410 146 4XX 0.00007 -0.00026 0.00046 0.00016 0.00106 147 4YY 0.00008 0.00008 -0.00017 -0.00012 -0.00020 148 4ZZ -0.00008 -0.00012 0.00012 -0.00011 0.00055 149 4XY 0.00002 0.00004 -0.00007 -0.00014 -0.00018 150 4XZ -0.00008 0.00011 -0.00022 -0.00004 -0.00043 151 4YZ -0.00004 0.00028 -0.00058 -0.00005 -0.00139 152 18 H 1S 0.00044 -0.00170 0.00311 -0.00045 0.00660 153 2S 0.00033 -0.00091 0.00145 0.00720 0.00277 154 19 H 1S 0.00015 -0.00080 0.00182 0.00269 0.00321 155 2S 0.00006 -0.00061 0.00125 -0.00116 0.00250 156 20 H 1S 0.00044 0.00118 -0.00232 -0.00086 -0.00487 157 2S 0.00025 0.00284 -0.00509 -0.00327 -0.01484 71 72 73 74 75 71 2PZ 0.42402 72 3S 0.00345 0.23149 73 3PX -0.00061 0.00014 0.14887 74 3PY -0.00189 -0.00652 -0.00361 0.04678 75 3PZ 0.12145 -0.01283 -0.00096 0.00102 0.03939 76 4XX 0.00067 -0.01159 0.00020 0.00060 0.00119 77 4YY -0.00170 -0.00254 -0.00002 0.00343 -0.00027 78 4ZZ -0.00586 0.00267 -0.00021 -0.00404 -0.00168 79 4XY -0.00028 0.00104 0.00248 0.00031 -0.00007 80 4XZ -0.00100 0.00013 0.00386 -0.00034 -0.00029 81 4YZ -0.01883 0.00502 -0.00028 -0.00022 -0.00493 82 9 C 1S -0.06858 0.00391 0.00027 0.00848 -0.00793 83 2S 0.13914 0.02671 -0.00037 -0.01500 0.03582 84 2PX 0.00536 -0.00118 0.13760 -0.00938 0.00080 85 2PY 0.14152 0.10484 -0.00619 -0.00023 0.04310 86 2PZ -0.23194 -0.09933 0.00297 0.07344 -0.04683 87 3S 0.12498 -0.00650 0.00005 -0.00170 0.02949 88 3PX 0.00066 -0.00396 0.09141 -0.00659 -0.00065 89 3PY 0.02920 0.02747 -0.00370 0.00702 0.00774 90 3PZ -0.06864 -0.01341 -0.00007 0.02799 -0.01236 91 4XX -0.00574 -0.00242 0.00026 0.00036 -0.00140 92 4YY -0.00030 -0.00513 -0.00014 0.00348 -0.00075 93 4ZZ -0.00456 0.00771 -0.00009 -0.00286 -0.00128 94 4XY 0.00022 -0.00012 0.00376 0.00000 0.00003 95 4XZ -0.00050 -0.00042 -0.00750 0.00027 -0.00005 96 4YZ -0.01201 -0.00810 0.00039 0.00152 -0.00283 97 10 C 1S 0.01464 -0.00645 -0.00047 -0.00996 -0.00086 98 2S -0.03941 -0.00739 0.00090 0.01674 -0.00915 99 2PX 0.00007 -0.00312 -0.02212 -0.00091 0.00035 100 2PY 0.01146 -0.02992 0.00115 0.00610 -0.01966 101 2PZ 0.04889 0.03961 -0.00190 -0.04393 0.01138 102 3S -0.03961 0.01107 -0.00126 0.00573 -0.01065 103 3PX 0.00190 -0.00126 -0.02295 -0.00065 0.00105 104 3PY 0.04393 0.00573 -0.00065 0.00422 0.00427 105 3PZ 0.01138 0.01065 -0.00105 -0.00427 0.00290 106 4XX -0.00061 -0.00020 -0.00046 -0.00039 -0.00022 107 4YY -0.00471 -0.00410 0.00045 0.00030 -0.00199 108 4ZZ 0.01128 0.00576 -0.00008 -0.00197 0.00389 109 4XY -0.00015 0.00022 -0.00609 0.00044 0.00006 110 4XZ -0.00011 0.00004 -0.00518 0.00044 -0.00002 111 4YZ -0.00287 -0.00229 0.00026 0.00228 -0.00106 112 11 C 1S 0.00776 0.02352 0.00015 0.00502 0.00994 113 2S -0.01508 -0.03220 0.00003 -0.00648 -0.01258 114 2PX 0.00199 0.00754 -0.10374 0.00524 0.00416 115 2PY 0.02532 0.02497 0.00419 -0.02094 0.02175 116 2PZ 0.01143 0.03956 -0.00092 0.01567 -0.00290 117 3S -0.07071 -0.06266 -0.00117 -0.00717 -0.02448 118 3PX 0.00131 0.00654 -0.08565 0.00551 0.00270 119 3PY 0.01650 0.02029 0.00034 -0.00031 0.00763 120 3PZ 0.01422 0.02366 0.00015 0.00608 -0.00153 121 4XX 0.00036 0.00106 -0.00002 0.00005 0.00027 122 4YY -0.00110 0.00060 0.00017 0.00154 -0.00078 123 4ZZ 0.00098 0.00086 -0.00012 -0.00130 0.00123 124 4XY -0.00004 0.00016 -0.00031 0.00023 -0.00006 125 4XZ -0.00004 -0.00025 -0.00016 -0.00001 -0.00008 126 4YZ -0.00104 -0.00024 0.00007 0.00189 -0.00049 127 12 H 1S 0.00315 0.01425 -0.00015 0.00177 0.00052 128 2S 0.00163 0.01469 -0.00017 0.00210 0.00510 129 13 H 1S 0.03139 0.03513 -0.00071 -0.02413 0.01557 130 2S 0.06814 0.03853 -0.00092 -0.03015 0.02468 131 14 H 1S -0.02731 -0.05826 0.00015 0.00446 -0.01222 132 2S -0.05131 -0.05423 0.00075 0.01689 -0.01915 133 15 H 1S -0.23477 0.09649 -0.00255 -0.04203 -0.07463 134 2S -0.21644 0.02855 -0.00198 -0.03168 -0.06159 135 16 H 1S 0.02060 -0.05248 -0.00038 -0.01061 -0.00039 136 2S 0.04620 -0.04996 -0.00074 -0.02486 0.00678 137 17 C 1S 0.00016 -0.00195 -0.00008 -0.00105 0.00189 138 2S -0.00105 0.01056 0.00103 0.00609 -0.00156 139 2PX -0.00045 0.01054 -0.00540 0.00512 0.00332 140 2PY 0.00067 -0.01650 -0.00060 -0.00734 0.00194 141 2PZ 0.00313 -0.01102 -0.00023 -0.01118 0.01679 142 3S -0.00434 0.00586 -0.00618 0.00406 -0.00198 143 3PX -0.00141 0.00405 -0.00242 0.00226 0.00097 144 3PY -0.00378 0.00013 0.00373 0.00217 0.00032 145 3PZ 0.00285 -0.00756 -0.00058 -0.00631 0.00799 146 4XX -0.00035 0.00021 0.00011 0.00033 -0.00089 147 4YY 0.00010 -0.00004 -0.00006 0.00017 0.00032 148 4ZZ -0.00018 0.00049 -0.00012 0.00012 0.00031 149 4XY 0.00008 -0.00039 0.00003 -0.00021 0.00001 150 4XZ 0.00009 -0.00130 0.00003 -0.00075 0.00025 151 4YZ 0.00036 -0.00139 -0.00006 -0.00062 -0.00043 152 18 H 1S -0.00110 0.01505 -0.00125 0.00979 -0.00644 153 2S 0.00082 0.01177 0.00350 0.00718 -0.00406 154 19 H 1S -0.00089 -0.00085 0.00308 0.00095 -0.00665 155 2S -0.00015 -0.00589 0.00090 -0.00191 -0.00510 156 20 H 1S 0.00127 -0.00565 -0.00050 -0.00223 0.00257 157 2S 0.00515 -0.00770 -0.00183 -0.00398 0.00285 76 77 78 79 80 76 4XX 0.00094 77 4YY 0.00022 0.00105 78 4ZZ -0.00001 -0.00067 0.00142 79 4XY 0.00001 -0.00001 -0.00003 0.00072 80 4XZ -0.00004 0.00001 0.00003 -0.00028 0.00037 81 4YZ -0.00022 -0.00015 0.00043 0.00002 0.00006 82 9 C 1S 0.00191 0.00042 -0.00403 -0.00006 0.00021 83 2S -0.00434 -0.00244 0.00693 0.00007 -0.00041 84 2PX -0.00078 0.00003 0.00044 -0.00838 0.01119 85 2PY -0.00394 -0.01258 0.01037 -0.00008 -0.00043 86 2PZ 0.00485 0.00213 0.00431 -0.00009 0.00046 87 3S -0.00222 -0.00079 0.00362 -0.00012 -0.00044 88 3PX -0.00054 0.00035 0.00006 -0.00680 0.00780 89 3PY -0.00095 -0.00281 0.00143 0.00005 -0.00026 90 3PZ 0.00087 0.00117 0.00052 -0.00002 0.00018 91 4XX 0.00029 0.00006 -0.00026 -0.00001 0.00003 92 4YY 0.00010 0.00088 -0.00083 0.00004 -0.00004 93 4ZZ -0.00030 -0.00056 0.00063 -0.00001 0.00004 94 4XY -0.00001 0.00005 -0.00003 -0.00002 0.00025 95 4XZ -0.00001 0.00002 0.00002 -0.00038 0.00006 96 4YZ 0.00037 -0.00011 0.00049 0.00000 0.00002 97 10 C 1S 0.00015 0.00122 -0.00217 0.00005 -0.00004 98 2S 0.00002 -0.00230 0.00480 -0.00012 0.00011 99 2PX -0.00058 0.00069 -0.00017 -0.00811 0.00787 100 2PY 0.00017 0.00246 -0.00452 0.00049 -0.00046 101 2PZ 0.00061 0.00471 -0.01128 0.00015 -0.00011 102 3S -0.00020 -0.00410 0.00576 0.00022 -0.00004 103 3PX -0.00046 0.00045 -0.00008 -0.00609 0.00518 104 3PY -0.00039 0.00030 -0.00197 0.00044 -0.00044 105 3PZ 0.00022 0.00199 -0.00389 -0.00006 -0.00002 106 4XX 0.00005 0.00011 -0.00020 0.00002 -0.00002 107 4YY 0.00011 0.00039 -0.00035 0.00000 0.00001 108 4ZZ -0.00020 -0.00035 0.00020 -0.00001 -0.00002 109 4XY 0.00002 0.00000 -0.00001 0.00029 -0.00022 110 4XZ 0.00002 -0.00001 0.00002 0.00022 -0.00036 111 4YZ 0.00001 0.00001 0.00036 -0.00001 0.00002 112 11 C 1S -0.00036 -0.00017 0.00008 0.00002 0.00000 113 2S 0.00043 0.00039 -0.00041 0.00002 -0.00004 114 2PX 0.00016 -0.00022 0.00008 0.00218 0.00012 115 2PY -0.00020 -0.00211 0.00186 -0.00021 -0.00005 116 2PZ -0.00001 0.00068 -0.00103 0.00002 0.00006 117 3S 0.00120 0.00079 0.00099 -0.00054 0.00015 118 3PX 0.00013 -0.00021 0.00006 0.00212 -0.00080 119 3PY -0.00056 -0.00173 0.00114 0.00011 -0.00020 120 3PZ -0.00026 0.00103 -0.00199 0.00034 -0.00007 121 4XX 0.00001 0.00000 -0.00002 0.00004 -0.00003 122 4YY 0.00000 -0.00010 0.00009 -0.00003 0.00002 123 4ZZ -0.00002 0.00003 0.00008 0.00000 0.00002 124 4XY 0.00003 -0.00004 0.00000 0.00046 -0.00036 125 4XZ -0.00003 0.00002 0.00001 -0.00035 0.00008 126 4YZ -0.00002 -0.00011 0.00032 0.00001 0.00001 127 12 H 1S 0.00003 -0.00033 0.00077 -0.00001 0.00005 128 2S -0.00006 -0.00081 0.00208 -0.00018 0.00019 129 13 H 1S -0.00006 0.00020 -0.00276 0.00001 -0.00005 130 2S -0.00042 -0.00002 -0.00338 0.00003 -0.00013 131 14 H 1S 0.00084 0.00792 -0.00521 0.00036 -0.00025 132 2S 0.00134 0.00855 -0.00751 0.00033 -0.00013 133 15 H 1S -0.00613 -0.00456 0.01039 0.00019 0.00076 134 2S -0.00228 -0.00418 0.00995 0.00002 0.00069 135 16 H 1S 0.00068 0.00192 0.00076 -0.00003 -0.00041 136 2S 0.00120 -0.00158 0.00256 -0.00038 -0.00035 137 17 C 1S -0.00003 0.00009 0.00007 -0.00016 0.00006 138 2S -0.00024 0.00005 -0.00030 0.00047 -0.00015 139 2PX -0.00020 0.00020 -0.00005 -0.00053 -0.00003 140 2PY 0.00025 0.00015 0.00021 -0.00038 0.00012 141 2PZ 0.00005 0.00016 0.00030 0.00056 -0.00026 142 3S -0.00029 0.00009 -0.00034 0.00068 -0.00037 143 3PX -0.00026 0.00022 -0.00009 -0.00189 0.00070 144 3PY -0.00004 0.00019 -0.00030 0.00030 -0.00006 145 3PZ 0.00003 -0.00001 0.00019 0.00062 -0.00031 146 4XX -0.00002 0.00000 -0.00003 -0.00011 0.00006 147 4YY 0.00003 0.00000 0.00001 0.00000 -0.00002 148 4ZZ -0.00002 0.00002 -0.00001 0.00009 -0.00004 149 4XY 0.00001 -0.00001 0.00000 0.00006 -0.00003 150 4XZ -0.00002 0.00003 0.00001 -0.00034 0.00015 151 4YZ 0.00001 -0.00001 0.00004 -0.00002 0.00001 152 18 H 1S -0.00013 -0.00008 -0.00021 0.00074 -0.00038 153 2S 0.00012 -0.00022 -0.00013 0.00297 -0.00126 154 19 H 1S -0.00009 -0.00006 -0.00013 -0.00075 0.00049 155 2S -0.00027 0.00018 -0.00010 -0.00357 0.00164 156 20 H 1S 0.00012 0.00006 0.00011 0.00002 -0.00006 157 2S 0.00028 -0.00010 0.00040 -0.00029 0.00002 81 82 83 84 85 81 4YZ 0.00151 82 9 C 1S 0.00501 2.05220 83 2S -0.00962 -0.06173 0.32509 84 2PX -0.00044 -0.00001 0.00032 0.34745 85 2PY 0.00107 0.00076 0.00566 0.00318 0.41662 86 2PZ 0.01028 0.00000 0.00000 0.00000 0.00000 87 3S -0.01041 -0.16553 0.25045 0.00072 -0.01391 88 3PX -0.00030 0.00011 -0.00111 0.24335 -0.00575 89 3PY 0.00073 0.00429 -0.02872 -0.00407 0.11217 90 3PZ 0.00388 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00039 -0.01134 -0.01584 0.00050 0.00056 92 4YY -0.00038 -0.02086 0.00334 -0.00152 -0.02028 93 4ZZ 0.00055 -0.01634 -0.00447 0.00069 0.01233 94 4XY -0.00005 -0.00050 0.00102 0.00739 -0.00154 95 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00045 0.00000 0.00000 0.00000 0.00000 97 10 C 1S -0.00090 0.01707 -0.03437 -0.00177 -0.04077 98 2S 0.00217 -0.03437 0.05987 0.00371 0.07975 99 2PX -0.00031 0.00151 -0.00317 0.20949 -0.01222 100 2PY -0.00134 0.04040 -0.08645 -0.01285 -0.06963 101 2PZ -0.00287 0.06858 -0.13914 -0.00536 -0.14152 102 3S 0.00229 0.00391 0.02671 -0.00118 0.10484 103 3PX -0.00026 0.00027 -0.00037 0.13760 -0.00619 104 3PY -0.00228 0.00848 -0.01500 -0.00938 -0.00023 105 3PZ -0.00106 0.00793 -0.03582 -0.00080 -0.04310 106 4XX -0.00001 0.00191 -0.00434 -0.00078 -0.00394 107 4YY -0.00001 0.00042 -0.00244 0.00003 -0.01258 108 4ZZ -0.00036 -0.00403 0.00693 0.00044 0.01037 109 4XY 0.00001 -0.00006 0.00007 -0.00838 -0.00008 110 4XZ 0.00002 -0.00021 0.00041 -0.01119 0.00043 111 4YZ 0.00003 -0.00501 0.00962 0.00044 -0.00107 112 11 C 1S 0.00026 -0.00309 0.00834 0.00034 0.01148 113 2S -0.00087 0.00841 -0.01945 -0.00137 -0.02875 114 2PX -0.00009 -0.00049 0.00158 -0.04122 0.00347 115 2PY -0.00164 -0.01422 0.03718 0.00407 0.04007 116 2PZ 0.00106 -0.00571 0.01291 0.00065 0.00899 117 3S -0.00071 -0.00771 -0.00537 0.00249 -0.06296 118 3PX -0.00004 -0.00015 0.00081 -0.05633 0.00486 119 3PY -0.00176 -0.00301 0.01481 -0.00139 0.04693 120 3PZ 0.00017 0.00914 -0.00876 -0.00333 -0.01733 121 4XX -0.00001 0.00015 0.00004 -0.00085 -0.00022 122 4YY -0.00006 -0.00046 0.00102 0.00090 0.00314 123 4ZZ 0.00028 -0.00031 0.00107 0.00010 0.00093 124 4XY 0.00001 -0.00002 0.00002 -0.01031 0.00063 125 4XZ 0.00001 -0.00008 0.00017 0.00308 0.00009 126 4YZ 0.00021 -0.00199 0.00417 0.00013 0.00552 127 12 H 1S 0.00082 -0.00830 0.01871 0.00105 0.01864 128 2S 0.00239 -0.01377 0.02843 0.00402 0.04080 129 13 H 1S -0.00109 0.01250 -0.02665 -0.00023 -0.00386 130 2S -0.00269 0.01606 -0.02877 -0.00011 -0.00085 131 14 H 1S -0.00476 -0.06099 0.11482 -0.01233 -0.26534 132 2S -0.00220 -0.01534 0.02838 -0.01085 -0.24552 133 15 H 1S 0.01344 0.01250 -0.02665 -0.00023 -0.00386 134 2S 0.01256 0.01606 -0.02877 -0.00011 -0.00085 135 16 H 1S -0.00925 -0.00830 0.01871 0.00105 0.01864 136 2S -0.00930 -0.01377 0.02843 0.00402 0.04080 137 17 C 1S -0.00007 -0.00039 0.00084 0.00212 0.00097 138 2S 0.00023 0.00105 -0.00223 -0.00524 -0.00229 139 2PX 0.00016 0.00031 -0.00046 0.00257 -0.00087 140 2PY -0.00038 -0.00121 0.00257 0.00470 0.00205 141 2PZ -0.00118 -0.00088 0.00225 -0.00691 0.00262 142 3S 0.00004 0.00116 -0.00254 -0.01369 -0.00365 143 3PX 0.00013 0.00040 -0.00074 0.02368 -0.00151 144 3PY 0.00052 0.00071 -0.00150 -0.00178 -0.00036 145 3PZ -0.00084 -0.00061 0.00175 -0.00877 0.00429 146 4XX 0.00008 0.00013 -0.00032 0.00151 -0.00043 147 4YY -0.00013 -0.00018 0.00041 -0.00018 0.00060 148 4ZZ 0.00007 0.00010 -0.00018 -0.00121 -0.00011 149 4XY 0.00000 -0.00001 0.00003 -0.00087 0.00011 150 4XZ -0.00003 -0.00004 0.00008 0.00450 -0.00007 151 4YZ 0.00001 -0.00004 0.00011 0.00021 0.00035 152 18 H 1S 0.00063 0.00092 -0.00192 -0.01086 -0.00123 153 2S 0.00049 0.00065 -0.00121 -0.03758 0.00095 154 19 H 1S 0.00034 0.00051 -0.00130 0.01226 -0.00176 155 2S 0.00026 0.00049 -0.00114 0.04859 -0.00229 156 20 H 1S -0.00057 -0.00095 0.00213 -0.00062 0.00240 157 2S -0.00109 -0.00213 0.00463 0.00283 0.00510 86 87 88 89 90 86 2PZ 0.41543 87 3S 0.00000 0.21900 88 3PX 0.00000 0.00036 0.17377 89 3PY 0.00000 -0.02322 -0.00456 0.03545 90 3PZ 0.13287 0.00000 0.00000 0.00000 0.04912 91 4XX 0.00000 -0.01110 0.00035 0.00150 0.00000 92 4YY 0.00000 0.00566 -0.00062 -0.00493 0.00000 93 4ZZ 0.00000 -0.00520 0.00025 0.00321 0.00000 94 4XY 0.00000 0.00086 0.00471 -0.00060 0.00000 95 4XZ 0.00074 0.00000 0.00000 0.00000 0.00029 96 4YZ 0.01736 0.00000 0.00000 0.00000 0.00423 97 10 C 1S -0.06888 0.00458 -0.00006 -0.00169 -0.01038 98 2S 0.14540 0.02290 0.00111 0.02138 0.02916 99 2PX -0.00544 -0.00172 0.13760 -0.00594 -0.00102 100 2PY -0.14993 -0.04426 -0.00641 0.00542 -0.07001 101 2PZ -0.23194 -0.12498 -0.00066 -0.02920 -0.06864 102 3S 0.09933 -0.00650 -0.00396 0.02747 0.01341 103 3PX -0.00297 0.00005 0.09141 -0.00370 0.00007 104 3PY -0.07344 -0.00170 -0.00659 0.00702 -0.02799 105 3PZ -0.04683 -0.02949 0.00065 -0.00774 -0.01236 106 4XX -0.00485 -0.00222 -0.00054 -0.00095 -0.00087 107 4YY -0.00213 -0.00079 0.00035 -0.00281 -0.00117 108 4ZZ -0.00431 0.00362 0.00006 0.00143 -0.00052 109 4XY 0.00009 -0.00012 -0.00680 0.00005 0.00002 110 4XZ 0.00046 0.00044 -0.00780 0.00026 0.00018 111 4YZ 0.01028 0.01041 0.00030 -0.00073 0.00388 112 11 C 1S 0.00824 -0.00699 -0.00041 -0.00526 0.00514 113 2S -0.02530 -0.00595 -0.00014 -0.00092 -0.01406 114 2PX 0.00084 -0.00196 -0.05078 -0.00111 0.00306 115 2PY 0.03022 0.02899 0.00236 -0.00794 0.03821 116 2PZ 0.01605 0.05283 0.00062 0.01102 0.02721 117 3S 0.03379 0.01292 0.00444 -0.01247 0.00587 118 3PX 0.00091 -0.00155 -0.05582 0.00060 0.00192 119 3PY 0.01262 0.01350 -0.00215 0.00785 0.01221 120 3PZ -0.02941 0.00540 -0.00255 -0.00005 -0.00317 121 4XX -0.00054 -0.00005 -0.00060 -0.00018 -0.00007 122 4YY 0.00366 0.00075 0.00054 0.00127 0.00023 123 4ZZ 0.00149 0.00046 0.00004 -0.00059 0.00216 124 4XY 0.00016 -0.00003 -0.00714 0.00034 -0.00007 125 4XZ 0.00033 0.00033 0.00277 0.00006 0.00014 126 4YZ 0.00795 0.00581 -0.00001 0.00186 0.00337 127 12 H 1S 0.02923 0.04101 0.00051 0.00581 0.02883 128 2S 0.05448 0.04030 0.00245 0.00856 0.03673 129 13 H 1S -0.04826 -0.05006 -0.00014 -0.00458 -0.01315 130 2S -0.10124 -0.04621 -0.00021 -0.00461 -0.02724 131 14 H 1S 0.00000 0.10528 -0.00392 -0.08004 0.00000 132 2S 0.00000 0.03674 -0.00277 -0.06444 0.00000 133 15 H 1S 0.04826 -0.05006 -0.00014 -0.00458 0.01315 134 2S 0.10124 -0.04621 -0.00021 -0.00461 0.02724 135 16 H 1S -0.02923 0.04101 0.00051 0.00581 -0.02883 136 2S -0.05448 0.04030 0.00245 0.00856 -0.03673 137 17 C 1S -0.00015 0.00170 0.00198 0.00042 0.00036 138 2S 0.00169 -0.00444 -0.00489 -0.00188 0.00029 139 2PX 0.00061 -0.00405 0.00045 -0.00310 0.00079 140 2PY -0.00285 0.00550 0.00441 0.00154 -0.00216 141 2PZ -0.00587 -0.00294 -0.00661 -0.00121 0.00312 142 3S 0.00486 -0.00520 -0.01159 -0.00177 0.00187 143 3PX 0.00221 -0.00237 0.01910 -0.00178 0.00129 144 3PY 0.00738 -0.00147 -0.00096 0.00060 0.00379 145 3PZ -0.00262 -0.00060 -0.00737 0.00049 0.00120 146 4XX 0.00057 -0.00011 0.00158 0.00008 0.00009 147 4YY -0.00011 0.00095 -0.00024 0.00019 -0.00003 148 4ZZ 0.00046 -0.00087 -0.00117 -0.00023 0.00029 149 4XY -0.00010 0.00006 -0.00098 0.00010 -0.00005 150 4XZ -0.00011 0.00021 0.00449 0.00002 0.00007 151 4YZ -0.00032 0.00018 0.00025 0.00015 -0.00051 152 18 H 1S 0.00290 -0.00310 -0.01104 -0.00147 -0.00138 153 2S 0.00063 -0.00286 -0.03409 -0.00041 -0.00190 154 19 H 1S 0.00185 0.00092 0.01289 0.00094 -0.00092 155 2S 0.00161 0.00138 0.04480 0.00066 -0.00036 156 20 H 1S -0.00262 0.00373 -0.00101 0.00052 -0.00144 157 2S -0.00875 0.00840 0.00140 0.00144 -0.00468 91 92 93 94 95 91 4XX 0.00091 92 4YY -0.00013 0.00183 93 4ZZ 0.00034 -0.00097 0.00124 94 4XY -0.00004 0.00009 -0.00007 0.00025 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 97 10 C 1S 0.00190 0.00070 -0.00430 -0.00005 -0.00020 98 2S -0.00435 -0.00234 0.00686 0.00008 0.00041 99 2PX 0.00050 0.00008 -0.00034 0.00606 0.01055 100 2PY 0.00257 0.01229 -0.00836 0.00024 -0.00040 101 2PZ 0.00574 0.00030 0.00456 -0.00022 -0.00050 102 3S -0.00242 -0.00513 0.00771 -0.00012 0.00042 103 3PX 0.00026 -0.00014 -0.00009 0.00376 0.00750 104 3PY 0.00036 0.00348 -0.00286 0.00000 -0.00027 105 3PZ 0.00140 0.00075 0.00128 -0.00003 -0.00005 106 4XX 0.00029 0.00010 -0.00030 -0.00001 0.00001 107 4YY 0.00006 0.00088 -0.00056 0.00005 -0.00002 108 4ZZ -0.00026 -0.00083 0.00063 -0.00003 -0.00002 109 4XY -0.00001 0.00004 -0.00001 -0.00002 0.00038 110 4XZ -0.00003 0.00004 -0.00004 -0.00025 0.00006 111 4YZ -0.00039 0.00038 -0.00055 0.00005 0.00003 112 11 C 1S 0.00012 -0.00184 0.00108 -0.00010 -0.00004 113 2S 0.00008 0.00426 -0.00221 0.00022 0.00007 114 2PX 0.00027 -0.00067 0.00014 0.00281 0.01070 115 2PY 0.00028 -0.00990 0.00360 -0.00065 -0.00079 116 2PZ 0.00002 -0.00112 -0.00014 -0.00004 0.00010 117 3S -0.00002 0.00418 -0.00314 0.00016 0.00025 118 3PX 0.00014 -0.00031 0.00005 0.00147 0.00783 119 3PY -0.00008 -0.00404 0.00171 -0.00028 -0.00022 120 3PZ 0.00031 0.00141 -0.00080 0.00012 -0.00005 121 4XX 0.00004 -0.00012 0.00004 -0.00002 -0.00003 122 4YY -0.00010 0.00002 0.00016 0.00003 0.00004 123 4ZZ 0.00002 -0.00036 0.00011 -0.00002 -0.00001 124 4XY -0.00002 0.00002 0.00000 -0.00022 -0.00034 125 4XZ -0.00001 0.00001 -0.00001 -0.00006 0.00004 126 4YZ -0.00016 -0.00005 -0.00017 0.00001 0.00001 127 12 H 1S -0.00019 -0.00236 0.00010 -0.00012 -0.00002 128 2S -0.00049 -0.00394 0.00100 -0.00021 0.00002 129 13 H 1S 0.00072 -0.00559 0.00832 -0.00033 -0.00024 130 2S 0.00122 -0.00525 0.00625 -0.00033 -0.00035 131 14 H 1S -0.00605 0.01622 -0.01050 0.00123 0.00000 132 2S -0.00226 0.01541 -0.00970 0.00098 0.00000 133 15 H 1S 0.00072 -0.00559 0.00832 -0.00033 0.00024 134 2S 0.00122 -0.00525 0.00625 -0.00033 0.00035 135 16 H 1S -0.00019 -0.00236 0.00010 -0.00012 0.00002 136 2S -0.00049 -0.00394 0.00100 -0.00021 -0.00002 137 17 C 1S -0.00003 -0.00006 0.00001 -0.00002 0.00001 138 2S 0.00005 0.00015 -0.00001 0.00004 -0.00007 139 2PX 0.00005 0.00000 -0.00002 0.00011 0.00049 140 2PY -0.00004 -0.00015 0.00000 -0.00006 0.00005 141 2PZ -0.00001 -0.00076 0.00027 0.00001 -0.00001 142 3S 0.00004 -0.00002 0.00012 0.00000 0.00038 143 3PX 0.00002 0.00005 0.00000 0.00006 0.00056 144 3PY 0.00001 0.00043 -0.00018 -0.00003 -0.00041 145 3PZ -0.00002 -0.00062 0.00026 -0.00005 -0.00012 146 4XX 0.00000 0.00004 -0.00001 -0.00002 -0.00002 147 4YY 0.00000 -0.00001 -0.00001 0.00000 0.00001 148 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00001 149 4XY 0.00000 -0.00001 0.00000 0.00002 0.00002 150 4XZ -0.00001 -0.00002 0.00001 -0.00006 -0.00003 151 4YZ 0.00000 -0.00006 0.00003 -0.00001 -0.00001 152 18 H 1S 0.00006 0.00026 -0.00008 0.00017 0.00012 153 2S 0.00006 0.00015 -0.00008 0.00022 -0.00061 154 19 H 1S -0.00002 0.00017 0.00000 -0.00019 -0.00028 155 2S -0.00006 0.00011 0.00004 -0.00032 0.00021 156 20 H 1S -0.00001 -0.00014 0.00000 0.00002 0.00008 157 2S -0.00005 -0.00029 -0.00001 0.00005 0.00031 96 97 98 99 100 96 4YZ 0.00108 97 10 C 1S -0.00496 2.05275 98 2S 0.01009 -0.06360 0.32989 99 2PX -0.00038 -0.00001 0.00008 0.32621 100 2PY 0.00074 0.00056 0.00095 0.00448 0.42033 101 2PZ -0.01201 0.00057 -0.00702 -0.00039 0.00138 102 3S 0.00810 -0.16926 0.25943 0.00142 0.00402 103 3PX -0.00039 0.00005 -0.00063 0.21935 -0.00394 104 3PY -0.00152 0.00177 -0.01416 -0.00240 0.12887 105 3PZ -0.00283 -0.00167 0.01968 0.00073 -0.00488 106 4XX -0.00037 -0.01115 -0.01622 0.00028 0.00008 107 4YY 0.00011 -0.01741 -0.00250 0.00034 0.01369 108 4ZZ -0.00049 -0.01960 0.00120 -0.00084 -0.01720 109 4XY 0.00000 -0.00035 0.00075 0.00394 0.00049 110 4XZ 0.00002 0.00015 -0.00028 -0.00601 0.00044 111 4YZ 0.00045 0.00213 -0.00360 0.00050 0.00060 112 11 C 1S -0.00118 0.01743 -0.03535 -0.00342 -0.08087 113 2S 0.00225 -0.03551 0.06248 0.00716 0.16928 114 2PX -0.00077 0.00336 -0.00734 0.21659 -0.02353 115 2PY -0.00615 0.07958 -0.16281 -0.02431 -0.31458 116 2PZ -0.00134 0.00281 -0.00343 0.00234 -0.00646 117 3S 0.00402 0.00945 0.01671 0.00534 0.09784 118 3PX -0.00043 0.00035 -0.00156 0.14254 -0.01055 119 3PY -0.00169 0.01080 -0.03696 -0.00806 -0.09068 120 3PZ -0.00173 -0.00531 -0.00171 0.00262 0.03975 121 4XX -0.00014 0.00182 -0.00424 -0.00117 -0.00580 122 4YY 0.00035 -0.00644 0.01136 0.00110 0.00418 123 4ZZ -0.00024 0.00298 -0.00719 -0.00049 -0.01143 124 4XY 0.00004 -0.00041 0.00077 -0.01183 0.00100 125 4XZ 0.00002 -0.00002 0.00009 0.00017 0.00017 126 4YZ 0.00036 -0.00010 0.00062 0.00009 0.00220 127 12 H 1S -0.00083 0.01242 -0.02688 -0.00167 -0.04116 128 2S -0.00007 0.01615 -0.02986 -0.00337 -0.08556 129 13 H 1S -0.00396 -0.06002 0.11401 -0.00751 -0.13003 130 2S -0.00689 -0.01423 0.02719 -0.00660 -0.11591 131 14 H 1S 0.00000 0.01290 -0.02718 0.00163 0.03941 132 2S 0.00000 0.01694 -0.03022 0.00359 0.08360 133 15 H 1S 0.00396 -0.00853 0.02021 -0.00018 -0.01551 134 2S 0.00689 -0.01464 0.03186 -0.00040 -0.02623 135 16 H 1S 0.00083 -0.00139 0.00323 -0.00001 0.00476 136 2S 0.00007 0.00167 -0.00224 -0.00052 -0.00209 137 17 C 1S 0.00017 -0.00071 0.00179 0.00020 0.00276 138 2S -0.00032 0.00172 -0.00423 -0.00147 -0.00731 139 2PX -0.00006 0.00041 -0.00105 0.01160 -0.00244 140 2PY 0.00046 -0.00316 0.00715 0.00074 0.01235 141 2PZ -0.00003 0.00297 -0.00661 -0.00105 -0.01374 142 3S -0.00044 0.00387 -0.00797 0.00303 -0.01949 143 3PX -0.00005 0.00039 -0.00072 0.01512 -0.00336 144 3PY 0.00023 -0.00166 0.00381 -0.00790 0.00505 145 3PZ -0.00009 0.00202 -0.00436 -0.00447 -0.01208 146 4XX -0.00002 0.00004 -0.00010 -0.00057 -0.00023 147 4YY 0.00005 -0.00035 0.00084 0.00034 0.00121 148 4ZZ -0.00002 0.00023 -0.00050 0.00009 -0.00104 149 4XY 0.00000 -0.00006 0.00012 0.00063 0.00016 150 4XZ 0.00001 0.00009 -0.00018 -0.00091 -0.00035 151 4YZ 0.00000 0.00001 -0.00009 -0.00022 -0.00030 152 18 H 1S -0.00021 0.00015 -0.00064 0.00388 -0.00081 153 2S -0.00014 -0.00020 -0.00003 -0.01189 0.00164 154 19 H 1S -0.00013 0.00032 -0.00082 -0.00704 -0.00105 155 2S -0.00012 0.00019 -0.00051 0.00528 -0.00161 156 20 H 1S 0.00023 -0.00167 0.00377 0.00191 0.00631 157 2S 0.00036 -0.00293 0.00661 0.00743 0.01489 101 102 103 104 105 101 2PZ 0.42402 102 3S -0.00345 0.23149 103 3PX 0.00061 0.00014 0.14887 104 3PY 0.00189 -0.00652 -0.00361 0.04678 105 3PZ 0.12145 0.01283 0.00096 -0.00102 0.03939 106 4XX -0.00067 -0.01159 0.00020 0.00060 -0.00119 107 4YY 0.00170 -0.00254 -0.00002 0.00343 0.00027 108 4ZZ 0.00586 0.00267 -0.00021 -0.00404 0.00168 109 4XY 0.00028 0.00104 0.00248 0.00031 0.00007 110 4XZ -0.00100 -0.00013 -0.00386 0.00034 -0.00029 111 4YZ -0.01883 -0.00502 0.00028 0.00022 -0.00493 112 11 C 1S 0.00168 0.00072 -0.00044 -0.01380 -0.00513 113 2S 0.00177 0.03173 0.00159 0.04385 -0.00178 114 2PX 0.00139 0.00399 0.14113 -0.00445 -0.00067 115 2PY -0.00244 -0.13995 -0.01056 -0.08816 -0.01007 116 2PZ 0.01687 -0.03593 0.00208 0.00516 0.02244 117 3S -0.04831 -0.01266 0.00158 0.01556 -0.01517 118 3PX -0.00045 0.00708 0.09334 -0.00052 -0.00058 119 3PY -0.02067 -0.02414 -0.00380 -0.02032 -0.00699 120 3PZ 0.03902 -0.01077 0.00112 0.01569 0.01449 121 4XX 0.00093 -0.00248 -0.00070 -0.00142 0.00030 122 4YY -0.00065 0.01024 0.00069 0.00133 0.00087 123 4ZZ -0.00025 -0.00780 -0.00014 -0.00378 -0.00056 124 4XY -0.00007 0.00077 -0.00821 0.00053 -0.00005 125 4XZ -0.00056 -0.00027 0.00061 -0.00008 -0.00006 126 4YZ -0.01332 -0.00191 -0.00003 0.00061 -0.00306 127 12 H 1S -0.02060 -0.05248 -0.00038 -0.01061 0.00039 128 2S -0.04620 -0.04996 -0.00074 -0.02486 -0.00678 129 13 H 1S 0.23477 0.09649 -0.00255 -0.04203 0.07463 130 2S 0.21644 0.02855 -0.00198 -0.03168 0.06159 131 14 H 1S 0.02731 -0.05826 0.00015 0.00446 0.01222 132 2S 0.05131 -0.05423 0.00075 0.01689 0.01915 133 15 H 1S -0.03139 0.03513 -0.00071 -0.02413 -0.01557 134 2S -0.06814 0.03853 -0.00092 -0.03015 -0.02468 135 16 H 1S -0.00315 0.01425 -0.00015 0.00177 -0.00052 136 2S -0.00163 0.01469 -0.00017 0.00210 -0.00510 137 17 C 1S -0.00103 0.00179 0.00019 0.00177 0.00118 138 2S 0.00166 -0.00471 -0.00117 -0.00386 -0.00033 139 2PX 0.00059 0.00273 0.01102 0.00012 0.00023 140 2PY -0.00067 0.01487 0.00068 0.00878 -0.00036 141 2PZ 0.00148 -0.00541 -0.00066 -0.00218 0.00557 142 3S 0.00197 -0.00856 0.00184 -0.00803 -0.00006 143 3PX -0.00066 -0.00003 0.01284 -0.00131 0.00013 144 3PY -0.00443 0.00709 -0.00568 0.00456 -0.00066 145 3PZ 0.00014 -0.00347 -0.00331 -0.00266 0.00205 146 4XX 0.00006 -0.00064 -0.00050 -0.00038 -0.00021 147 4YY -0.00045 0.00194 0.00030 0.00113 0.00041 148 4ZZ -0.00013 -0.00073 0.00013 -0.00059 -0.00035 149 4XY 0.00004 0.00027 0.00049 0.00013 -0.00004 150 4XZ -0.00010 -0.00081 -0.00082 -0.00032 0.00015 151 4YZ 0.00013 -0.00034 -0.00018 -0.00041 -0.00054 152 18 H 1S 0.00061 0.00000 0.00377 -0.00207 -0.00326 153 2S 0.00133 0.00225 -0.00835 0.00017 -0.00338 154 19 H 1S 0.00027 -0.00597 -0.00663 -0.00337 -0.00166 155 2S -0.00015 -0.00794 0.00331 -0.00441 -0.00105 156 20 H 1S -0.00058 0.01027 0.00168 0.00582 0.00083 157 2S -0.00051 0.01369 0.00567 0.00897 0.00150 106 107 108 109 110 106 4XX 0.00094 107 4YY 0.00022 0.00105 108 4ZZ -0.00001 -0.00067 0.00142 109 4XY 0.00001 -0.00001 -0.00003 0.00072 110 4XZ 0.00004 -0.00001 -0.00003 0.00028 0.00037 111 4YZ 0.00022 0.00015 -0.00043 -0.00002 0.00006 112 11 C 1S 0.00192 -0.00659 0.00322 -0.00041 -0.00001 113 2S -0.00440 0.01169 -0.00767 0.00082 0.00003 114 2PX 0.00131 -0.00128 0.00055 0.01439 0.00175 115 2PY 0.00654 -0.00635 0.01208 -0.00133 -0.00008 116 2PZ 0.00061 -0.00039 0.00035 -0.00007 0.00059 117 3S -0.00184 0.01018 -0.00782 0.00018 0.00001 118 3PX 0.00084 -0.00089 0.00019 0.01105 0.00217 119 3PY 0.00142 -0.00209 0.00395 -0.00014 0.00010 120 3PZ 0.00014 0.00155 -0.00096 0.00032 0.00021 121 4XX 0.00029 -0.00046 0.00027 -0.00003 0.00002 122 4YY -0.00047 -0.00005 -0.00007 0.00002 -0.00003 123 4ZZ 0.00027 -0.00013 0.00042 -0.00003 0.00001 124 4XY -0.00003 0.00002 -0.00001 0.00007 0.00030 125 4XZ -0.00002 0.00002 -0.00001 -0.00031 -0.00007 126 4YZ 0.00000 0.00005 -0.00028 0.00000 0.00006 127 12 H 1S 0.00068 0.00192 0.00076 -0.00003 0.00041 128 2S 0.00120 -0.00158 0.00256 -0.00038 0.00035 129 13 H 1S -0.00613 -0.00456 0.01039 0.00019 -0.00076 130 2S -0.00228 -0.00418 0.00995 0.00002 -0.00069 131 14 H 1S 0.00084 0.00792 -0.00521 0.00036 0.00025 132 2S 0.00134 0.00855 -0.00751 0.00033 0.00013 133 15 H 1S -0.00006 0.00020 -0.00276 0.00001 0.00005 134 2S -0.00042 -0.00002 -0.00338 0.00003 0.00013 135 16 H 1S 0.00003 -0.00033 0.00077 -0.00001 -0.00005 136 2S -0.00006 -0.00081 0.00208 -0.00018 -0.00019 137 17 C 1S -0.00003 -0.00009 -0.00008 -0.00018 -0.00005 138 2S 0.00004 0.00015 0.00020 0.00039 0.00012 139 2PX 0.00000 0.00001 0.00007 0.00006 0.00008 140 2PY -0.00012 -0.00029 -0.00031 -0.00040 -0.00009 141 2PZ 0.00019 -0.00005 0.00058 0.00056 0.00015 142 3S 0.00018 0.00009 0.00052 0.00113 0.00038 143 3PX -0.00009 0.00010 0.00004 -0.00123 -0.00062 144 3PY -0.00007 -0.00005 -0.00036 -0.00022 0.00004 145 3PZ 0.00012 -0.00014 0.00054 0.00050 0.00021 146 4XX -0.00001 0.00002 -0.00001 -0.00013 -0.00006 147 4YY 0.00001 -0.00006 -0.00003 0.00002 0.00002 148 4ZZ 0.00000 0.00002 0.00002 0.00010 0.00004 149 4XY 0.00000 -0.00001 0.00000 0.00009 0.00003 150 4XZ -0.00003 0.00003 0.00001 -0.00037 -0.00016 151 4YZ -0.00001 0.00000 0.00003 -0.00003 -0.00001 152 18 H 1S 0.00001 0.00005 0.00000 0.00091 0.00041 153 2S 0.00012 -0.00010 0.00002 0.00230 0.00116 154 19 H 1S -0.00010 0.00018 -0.00001 -0.00109 -0.00050 155 2S -0.00027 0.00031 0.00000 -0.00334 -0.00157 156 20 H 1S -0.00002 -0.00023 -0.00012 0.00007 0.00007 157 2S -0.00005 -0.00030 -0.00026 0.00003 0.00002 111 112 113 114 115 111 4YZ 0.00151 112 11 C 1S -0.00037 2.05212 113 2S 0.00030 -0.06093 0.32263 114 2PX -0.00005 0.00035 -0.00025 0.35757 115 2PY 0.00143 0.00089 -0.00895 0.00220 0.41819 116 2PZ 0.01306 -0.00203 0.00047 -0.00087 0.00683 117 3S 0.00298 -0.17128 0.25886 -0.00433 0.05148 118 3PX -0.00002 0.00004 0.00068 0.26019 -0.00577 119 3PY 0.00025 -0.00782 0.02125 0.00525 0.13592 120 3PZ 0.00295 -0.00069 0.02127 0.00302 -0.02697 121 4XX -0.00004 -0.01125 -0.01594 -0.00022 -0.00095 122 4YY -0.00010 -0.01802 -0.00129 -0.00017 -0.01089 123 4ZZ 0.00027 -0.01971 0.00114 0.00062 0.01660 124 4XY -0.00003 -0.00035 0.00077 -0.00384 -0.00029 125 4XZ 0.00006 0.00003 -0.00011 -0.00623 0.00000 126 4YZ 0.00124 -0.00182 0.00306 -0.00006 -0.00087 127 12 H 1S 0.00925 -0.06020 0.11321 0.00333 0.12857 128 2S 0.00930 -0.01286 0.02357 0.00029 0.11667 129 13 H 1S -0.01344 0.01359 -0.02884 0.00200 0.04093 130 2S -0.01256 0.01824 -0.03336 0.00460 0.08037 131 14 H 1S 0.00476 -0.00819 0.01884 -0.00150 -0.03458 132 2S 0.00220 -0.01356 0.02868 -0.00375 -0.06872 133 15 H 1S 0.00109 -0.00079 0.00121 -0.00011 -0.00281 134 2S 0.00269 0.00119 -0.00198 0.00024 -0.00385 135 16 H 1S -0.00082 -0.00728 0.01642 0.00105 0.01363 136 2S -0.00239 -0.01341 0.02699 -0.00046 0.03370 137 17 C 1S 0.00032 0.00170 -0.00394 -0.00300 -0.00505 138 2S -0.00070 -0.00425 0.00824 0.00641 0.01288 139 2PX -0.00013 -0.00094 0.00190 -0.00123 0.00352 140 2PY 0.00096 0.00710 -0.01453 -0.00726 -0.01975 141 2PZ -0.00124 -0.00772 0.01518 0.01036 0.02430 142 3S -0.00139 -0.00692 0.01393 0.02267 0.03066 143 3PX -0.00016 -0.00098 0.00156 -0.01868 0.00498 144 3PY 0.00055 0.00279 -0.00668 -0.00687 -0.00877 145 3PZ -0.00091 -0.00546 0.01050 0.00870 0.02108 146 4XX 0.00000 0.00010 -0.00029 -0.00201 0.00016 147 4YY 0.00011 0.00077 -0.00157 0.00015 -0.00193 148 4ZZ -0.00006 -0.00047 0.00087 0.00143 0.00122 149 4XY 0.00001 0.00010 -0.00015 0.00142 -0.00030 150 4XZ -0.00002 -0.00024 0.00033 -0.00548 0.00075 151 4YZ 0.00000 -0.00010 0.00018 -0.00039 0.00052 152 18 H 1S -0.00002 -0.00014 0.00061 0.01249 0.00012 153 2S 0.00003 0.00072 -0.00064 0.03020 -0.00335 154 19 H 1S -0.00004 -0.00032 0.00038 -0.01548 0.00168 155 2S 0.00000 -0.00033 -0.00008 -0.04865 0.00261 156 20 H 1S 0.00044 0.00309 -0.00630 0.00069 -0.00861 157 2S 0.00084 0.00509 -0.00975 0.00099 -0.02029 116 117 118 119 120 116 2PZ 0.40926 117 3S -0.02064 0.26633 118 3PX 0.00047 -0.00449 0.19314 119 3PY -0.01276 0.03685 0.00247 0.05965 120 3PZ 0.13218 -0.00969 0.00324 -0.01569 0.05953 121 4XX -0.00025 -0.01172 -0.00016 -0.00146 -0.00093 122 4YY 0.00024 -0.00223 0.00016 -0.00216 0.00047 123 4ZZ 0.00592 0.00321 0.00008 0.00379 0.00109 124 4XY -0.00029 0.00036 -0.00230 0.00018 0.00005 125 4XZ 0.00084 0.00014 -0.00433 -0.00016 0.00008 126 4YZ 0.01965 0.00367 0.00003 -0.00055 0.00496 127 12 H 1S 0.23526 0.10237 0.00114 0.04092 0.07037 128 2S 0.21456 0.03035 -0.00154 0.02887 0.05290 129 13 H 1S -0.01782 -0.05459 0.00015 0.00748 -0.00030 130 2S -0.03999 -0.05055 0.00112 0.01976 -0.00706 131 14 H 1S -0.00249 0.04102 -0.00140 -0.02981 0.00995 132 2S -0.00889 0.03947 -0.00236 -0.03791 0.01315 133 15 H 1S -0.00370 0.02163 -0.00019 -0.00493 -0.00717 134 2S -0.00367 0.02336 -0.00011 -0.00917 -0.01278 135 16 H 1S -0.02889 0.04249 0.00076 0.01817 -0.02182 136 2S -0.06469 0.05086 -0.00112 0.02753 -0.03314 137 17 C 1S 0.00614 -0.00098 -0.00219 -0.00070 0.00092 138 2S -0.01601 0.01424 0.00515 0.00509 -0.01068 139 2PX -0.00342 0.00314 0.00119 0.00527 -0.00337 140 2PY 0.01927 -0.04187 -0.00599 -0.01187 0.01734 141 2PZ -0.02714 0.05104 0.00918 0.02860 -0.03112 142 3S -0.03719 0.02667 0.01754 0.01150 -0.02243 143 3PX -0.00677 0.00378 -0.01478 0.00340 -0.00418 144 3PY 0.00748 -0.02093 -0.00530 -0.00343 0.00840 145 3PZ -0.02303 0.02844 0.00699 0.01629 -0.01873 146 4XX -0.00007 -0.00097 -0.00207 -0.00100 0.00051 147 4YY 0.00203 -0.00268 0.00039 0.00024 0.00093 148 4ZZ -0.00135 0.00178 0.00130 0.00071 -0.00058 149 4XY 0.00022 -0.00086 0.00156 -0.00030 0.00039 150 4XZ -0.00059 0.00200 -0.00546 0.00049 -0.00109 151 4YZ -0.00014 -0.00134 -0.00050 -0.00139 0.00077 152 18 H 1S -0.00010 -0.00957 0.01235 -0.00636 0.00631 153 2S 0.00335 -0.01376 0.02860 -0.00659 0.00988 154 19 H 1S -0.00054 -0.00160 -0.01644 -0.00687 0.00223 155 2S -0.00071 0.00167 -0.04603 -0.00638 0.00073 156 20 H 1S 0.00790 -0.01871 0.00150 -0.00204 0.00592 157 2S 0.01964 -0.02297 0.00238 -0.00530 0.01136 121 122 123 124 125 121 4XX 0.00093 122 4YY 0.00019 0.00084 123 4ZZ -0.00002 -0.00049 0.00130 124 4XY 0.00001 -0.00002 -0.00003 0.00056 125 4XZ -0.00002 0.00003 0.00000 -0.00019 0.00033 126 4YZ -0.00018 -0.00006 0.00035 0.00000 0.00005 127 12 H 1S -0.00607 -0.00370 0.00994 -0.00002 0.00043 128 2S -0.00208 -0.00365 0.00947 -0.00026 0.00053 129 13 H 1S 0.00076 0.00243 0.00052 0.00016 -0.00041 130 2S 0.00129 -0.00068 0.00205 0.00000 -0.00047 131 14 H 1S -0.00013 -0.00120 -0.00111 -0.00005 -0.00005 132 2S -0.00041 -0.00061 -0.00245 -0.00002 -0.00003 133 15 H 1S 0.00001 0.00005 0.00070 -0.00003 0.00004 134 2S -0.00010 -0.00010 0.00148 -0.00004 0.00007 135 16 H 1S -0.00014 0.00095 -0.00297 0.00010 -0.00008 136 2S -0.00057 0.00045 -0.00303 0.00011 -0.00011 137 17 C 1S 0.00002 0.00038 0.00001 0.00001 0.00001 138 2S -0.00033 -0.00079 0.00015 0.00004 -0.00010 139 2PX -0.00022 0.00010 0.00007 -0.00134 0.00116 140 2PY 0.00038 0.00175 -0.00078 0.00009 0.00004 141 2PZ -0.00041 -0.00110 0.00036 0.00000 -0.00014 142 3S -0.00071 -0.00124 0.00042 0.00008 -0.00043 143 3PX -0.00023 0.00007 0.00006 -0.00135 0.00132 144 3PY 0.00016 0.00090 -0.00033 0.00043 -0.00020 145 3PZ -0.00040 -0.00069 0.00031 0.00032 -0.00039 146 4XX 0.00001 -0.00004 0.00003 0.00008 -0.00005 147 4YY 0.00006 0.00027 -0.00018 -0.00002 0.00003 148 4ZZ -0.00002 -0.00015 0.00011 -0.00004 0.00002 149 4XY -0.00001 0.00004 -0.00001 -0.00007 0.00005 150 4XZ 0.00001 -0.00009 0.00004 0.00016 -0.00007 151 4YZ -0.00003 -0.00007 0.00009 0.00002 -0.00002 152 18 H 1S -0.00013 -0.00014 0.00014 -0.00063 0.00039 153 2S 0.00003 -0.00008 0.00017 0.00027 -0.00049 154 19 H 1S 0.00005 -0.00054 0.00022 0.00090 -0.00060 155 2S -0.00002 -0.00054 0.00035 0.00011 0.00039 156 20 H 1S 0.00015 0.00118 -0.00074 -0.00012 0.00013 157 2S 0.00037 0.00170 -0.00115 -0.00043 0.00038 126 127 128 129 130 126 4YZ 0.00156 127 12 H 1S 0.01337 0.21872 128 2S 0.01283 0.17539 0.16561 129 13 H 1S -0.00923 -0.02340 -0.02348 0.21809 130 2S -0.00961 -0.02490 -0.02527 0.17559 0.16188 131 14 H 1S -0.00154 -0.00950 -0.02181 -0.02155 -0.02296 132 2S -0.00219 -0.02104 -0.03585 -0.02223 -0.02389 133 15 H 1S 0.00094 0.00247 0.00868 -0.01105 -0.02524 134 2S 0.00238 0.00565 0.01872 -0.02524 -0.04190 135 16 H 1S -0.00137 -0.01239 -0.02343 0.00247 0.00565 136 2S -0.00291 -0.02343 -0.03660 0.00868 0.01872 137 17 C 1S -0.00011 -0.00033 0.00047 -0.00148 -0.00262 138 2S -0.00004 -0.00012 0.00032 0.00314 0.00545 139 2PX -0.00018 0.00010 0.00060 0.00077 0.00109 140 2PY -0.00059 -0.00367 -0.00280 -0.00397 -0.00873 141 2PZ -0.00037 0.00117 0.00348 0.00599 0.00975 142 3S -0.00093 -0.00404 -0.00385 0.00702 0.01098 143 3PX -0.00036 -0.00181 -0.00111 0.00053 0.00088 144 3PY -0.00025 -0.00189 -0.00131 -0.00391 -0.00643 145 3PZ -0.00070 -0.00143 -0.00141 0.00473 0.00742 146 4XX 0.00001 -0.00016 -0.00013 0.00003 0.00005 147 4YY -0.00010 -0.00041 -0.00047 -0.00055 -0.00113 148 4ZZ 0.00007 0.00022 0.00020 0.00023 0.00063 149 4XY -0.00001 -0.00004 -0.00013 -0.00002 -0.00009 150 4XZ 0.00003 0.00010 0.00046 0.00010 0.00023 151 4YZ 0.00002 0.00011 0.00004 0.00016 0.00027 152 18 H 1S 0.00017 0.00014 -0.00157 0.00014 0.00072 153 2S 0.00021 0.00038 -0.00230 0.00012 0.00048 154 19 H 1S 0.00032 0.00048 0.00056 0.00031 0.00095 155 2S 0.00025 -0.00006 0.00126 0.00020 0.00081 156 20 H 1S -0.00056 -0.00226 -0.00221 -0.00193 -0.00457 157 2S -0.00033 -0.00151 -0.00217 -0.00425 -0.00801 131 132 133 134 135 131 14 H 1S 0.21728 132 2S 0.17619 0.16350 133 15 H 1S -0.02155 -0.02223 0.21809 134 2S -0.02296 -0.02389 0.17559 0.16188 135 16 H 1S -0.00950 -0.02104 -0.02340 -0.02490 0.21872 136 2S -0.02181 -0.03585 -0.02348 -0.02527 0.17539 137 17 C 1S -0.00043 -0.00068 0.00011 0.00115 0.00342 138 2S 0.00090 0.00153 -0.00034 -0.00153 -0.00932 139 2PX 0.00021 -0.00025 0.00029 0.00144 -0.00116 140 2PY -0.00061 -0.00165 -0.00012 0.00187 0.00739 141 2PZ -0.00258 -0.00554 -0.00271 0.00075 0.01784 142 3S 0.00127 0.00149 0.00020 -0.00189 -0.00373 143 3PX 0.00008 0.00034 0.00032 0.00049 -0.00237 144 3PY 0.00085 0.00233 0.00000 0.00061 -0.01354 145 3PZ -0.00310 -0.00487 -0.00235 -0.00114 0.01394 146 4XX 0.00020 0.00044 0.00015 -0.00009 -0.00160 147 4YY -0.00017 -0.00028 -0.00032 -0.00038 0.00142 148 4ZZ 0.00001 0.00000 0.00014 0.00033 -0.00056 149 4XY -0.00003 -0.00004 -0.00003 -0.00001 0.00010 150 4XZ -0.00012 -0.00017 -0.00004 0.00007 0.00060 151 4YZ -0.00030 -0.00041 0.00011 0.00024 0.00112 152 18 H 1S 0.00099 0.00201 0.00103 -0.00049 -0.00906 153 2S 0.00045 0.00093 0.00021 -0.00042 -0.00503 154 19 H 1S 0.00060 0.00176 0.00073 -0.00105 -0.00680 155 2S -0.00015 0.00111 0.00042 -0.00067 -0.00493 156 20 H 1S -0.00084 -0.00184 -0.00126 -0.00049 0.00654 157 2S -0.00183 -0.00365 -0.00194 -0.00116 0.01703 136 137 138 139 140 136 2S 0.16561 137 17 C 1S -0.00249 2.04981 138 2S 0.00304 -0.05502 0.30797 139 2PX -0.00294 0.00192 -0.00159 0.41782 140 2PY -0.01376 -0.00633 0.00939 0.00505 0.40208 141 2PZ 0.00457 0.01096 -0.01568 -0.00916 0.03815 142 3S 0.01064 -0.16567 0.26745 -0.01257 0.00895 143 3PX -0.00178 0.00429 -0.00726 0.18708 0.00334 144 3PY -0.02091 -0.00581 0.01317 0.00344 0.17316 145 3PZ 0.00836 0.01181 -0.02141 -0.00933 0.03253 146 4XX -0.00017 -0.01816 -0.00084 -0.01175 -0.00680 147 4YY -0.00078 -0.01800 -0.00087 0.00465 0.02180 148 4ZZ 0.00007 -0.01696 -0.00267 0.00732 -0.01407 149 4XY -0.00024 -0.00022 0.00039 -0.00705 0.00598 150 4XZ 0.00061 0.00034 -0.00071 -0.01967 0.00118 151 4YZ 0.00142 -0.00131 0.00223 0.00113 0.01103 152 18 H 1S 0.00335 -0.05477 0.10734 0.18589 -0.08238 153 2S 0.00157 -0.00915 0.02858 0.15939 -0.06897 154 19 H 1S 0.00491 -0.05411 0.10449 -0.24388 -0.04728 155 2S 0.00441 -0.00647 0.02167 -0.21010 -0.03968 156 20 H 1S -0.00629 -0.05454 0.10638 0.03251 0.26428 157 2S -0.00002 -0.00879 0.02588 0.03018 0.21963 141 142 143 144 145 141 2PZ 0.37176 142 3S -0.03188 0.25349 143 3PX -0.00879 -0.01166 0.08878 144 3PY 0.02847 0.00909 0.00143 0.07860 145 3PZ 0.15461 -0.02026 -0.00638 0.01728 0.06915 146 4XX -0.01742 0.00181 -0.00452 -0.00348 -0.00708 147 4YY 0.00879 0.00003 0.00190 0.00962 0.00459 148 4ZZ 0.00748 -0.00326 0.00284 -0.00553 0.00178 149 4XY 0.00109 0.00079 -0.00358 0.00245 0.00079 150 4XZ 0.00932 -0.00122 -0.00734 0.00085 0.00398 151 4YZ -0.01589 0.00342 0.00071 0.00384 -0.00579 152 18 H 1S -0.17724 0.09847 0.07907 -0.03752 -0.08402 153 2S -0.13443 0.02739 0.06178 -0.03221 -0.06094 154 19 H 1S -0.09453 0.10186 -0.10593 -0.02091 -0.04314 155 2S -0.07208 0.02267 -0.08061 -0.01936 -0.03167 156 20 H 1S 0.05667 0.09250 0.01180 0.11769 0.02918 157 2S 0.05191 0.01919 0.01201 0.09450 0.02875 146 147 148 149 150 146 4XX 0.00155 147 4YY -0.00073 0.00187 148 4ZZ -0.00030 -0.00062 0.00145 149 4XY -0.00007 0.00029 -0.00024 0.00042 150 4XZ 0.00051 -0.00014 -0.00035 -0.00012 0.00238 151 4YZ 0.00062 0.00009 -0.00071 0.00013 -0.00037 152 18 H 1S 0.00282 -0.00575 0.00271 -0.00351 -0.01563 153 2S 0.00060 -0.00457 0.00389 -0.00189 -0.01622 154 19 H 1S 0.01285 -0.00758 -0.00563 0.00223 0.01208 155 2S 0.01224 -0.00710 -0.00494 0.00020 0.01561 156 20 H 1S -0.00730 0.01601 -0.00882 0.00375 -0.00063 157 2S -0.00675 0.01424 -0.00736 0.00322 -0.00104 151 152 153 154 155 151 4YZ 0.00128 152 18 H 1S 0.00635 0.21539 153 2S 0.00456 0.16316 0.14851 154 19 H 1S 0.00319 -0.02836 -0.05855 0.21375 155 2S 0.00225 -0.06214 -0.08418 0.17211 0.17669 156 20 H 1S 0.00584 -0.02061 -0.03554 -0.02487 -0.04584 157 2S 0.00397 -0.03864 -0.03443 -0.04645 -0.04819 156 157 156 20 H 1S 0.21507 157 2S 0.16066 0.13506 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04981 2 2S -0.01205 0.30797 3 2PX 0.00000 0.00000 0.41782 4 2PY 0.00000 0.00000 0.00000 0.40208 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37176 6 3S -0.03053 0.21724 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10659 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09866 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08809 10 4XX -0.00144 -0.00060 0.00000 0.00000 0.00000 11 4YY -0.00142 -0.00062 0.00000 0.00000 0.00000 12 4ZZ -0.00134 -0.00189 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00174 0.02895 0.04604 0.00806 0.04432 17 2S -0.00084 0.01352 0.02871 0.00491 0.02444 18 3 H 1S -0.00177 0.02897 0.00139 0.09521 0.00351 19 2S -0.00081 0.01230 0.00093 0.05713 0.00232 20 4 H 1S -0.00167 0.02777 0.07999 0.00247 0.01343 21 2S -0.00059 0.01019 0.05064 0.00153 0.00753 22 5 N 1S 0.00000 -0.00015 -0.00002 -0.00033 -0.00091 23 2S -0.00007 0.00357 0.00045 0.00609 0.01745 24 2PX -0.00002 0.00054 0.00075 0.00057 0.00155 25 2PY -0.00016 0.00500 0.00042 0.00111 0.01731 26 2PZ -0.00049 0.01521 0.00130 0.01775 0.03596 27 3S -0.00008 0.00203 0.00059 0.01163 0.02613 28 3PX -0.00012 0.00120 -0.00412 0.00067 0.00162 29 3PY -0.00070 0.00723 0.00020 -0.00322 0.01337 30 3PZ -0.00236 0.02128 0.00084 0.01145 0.01365 31 4XX 0.00000 -0.00015 0.00002 -0.00008 -0.00029 32 4YY 0.00000 -0.00015 0.00002 -0.00030 0.00026 33 4ZZ -0.00010 0.00164 0.00017 0.00165 -0.00086 34 4XY 0.00000 0.00005 0.00031 0.00000 0.00013 35 4XZ -0.00001 0.00015 0.00095 0.00013 0.00026 36 4YZ -0.00009 0.00122 0.00006 -0.00014 0.00141 37 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 -0.00006 0.00000 -0.00023 -0.00009 39 2PX 0.00000 0.00000 -0.00005 0.00000 0.00000 40 2PY 0.00000 -0.00023 0.00000 -0.00060 -0.00039 41 2PZ 0.00000 -0.00008 0.00000 -0.00015 -0.00005 42 3S 0.00005 -0.00117 -0.00002 -0.00372 -0.00020 43 3PX 0.00000 -0.00002 -0.00085 -0.00001 -0.00001 44 3PY 0.00006 -0.00024 -0.00004 -0.00219 -0.00170 45 3PZ 0.00011 -0.00075 0.00002 0.00028 0.00071 46 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 48 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00002 0.00000 0.00008 0.00004 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00002 0.00000 0.00007 0.00008 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00002 0.00000 0.00006 0.00014 60 3PZ 0.00000 0.00004 0.00000 0.00009 0.00011 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00000 0.00000 0.00001 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00001 0.00000 -0.00002 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 -0.00003 0.00000 -0.00008 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 117 3S 0.00000 -0.00032 -0.00001 -0.00107 -0.00001 118 3PX 0.00000 -0.00001 0.00003 -0.00001 0.00000 119 3PY 0.00001 -0.00020 0.00001 -0.00043 -0.00003 120 3PZ 0.00000 -0.00001 0.00000 -0.00002 -0.00062 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 -0.00001 0.00000 -0.00002 -0.00002 128 2S -0.00001 0.00016 -0.00001 0.00078 -0.00010 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00006 0.00000 0.00000 -0.00028 139 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 -0.00004 0.00000 141 2PZ 0.00000 -0.00028 0.00000 0.00000 -0.00106 142 3S 0.00005 -0.00088 0.00000 0.00000 -0.00447 143 3PX 0.00000 0.00000 -0.00022 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 -0.00074 0.00000 145 3PZ 0.00016 -0.00242 0.00000 0.00000 -0.00653 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 148 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00013 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00014 0.00000 0.00001 0.00045 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00004 0.00003 0.00000 0.00024 156 20 H 1S 0.00000 -0.00002 0.00000 -0.00001 -0.00006 157 2S 0.00001 -0.00047 0.00000 0.00026 -0.00103 6 7 8 9 10 6 3S 0.25349 7 3PX 0.00000 0.08878 8 3PY 0.00000 0.00000 0.07860 9 3PZ 0.00000 0.00000 0.00000 0.06915 10 4XX 0.00114 0.00000 0.00000 0.00000 0.00155 11 4YY 0.00002 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00205 0.00000 0.00000 0.00000 -0.00010 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03688 0.02758 0.00517 0.02959 0.00076 17 2S 0.01922 0.02445 0.00504 0.02435 0.00023 18 3 H 1S 0.03480 0.00070 0.05932 0.00253 -0.00089 19 2S 0.01350 0.00081 0.05393 0.00282 -0.00237 20 4 H 1S 0.03789 0.04943 0.00156 0.00872 0.00498 21 2S 0.01584 0.04279 0.00164 0.00728 0.00506 22 5 N 1S 0.00045 -0.00006 -0.00015 -0.00058 0.00000 23 2S -0.00697 0.00055 0.00175 0.00639 -0.00023 24 2PX 0.00065 0.00581 0.00027 0.00061 0.00008 25 2PY 0.00415 0.00016 -0.00233 0.00685 -0.00015 26 2PZ 0.01544 0.00049 0.00749 0.00788 -0.00053 27 3S -0.03177 0.00095 0.00235 0.00591 -0.00112 28 3PX 0.00156 0.00875 0.00040 0.00083 -0.00023 29 3PY 0.00662 0.00019 -0.00623 0.00713 -0.00028 30 3PZ 0.01988 0.00033 0.00597 0.00065 -0.00129 31 4XX 0.00013 -0.00006 0.00009 0.00001 0.00001 32 4YY -0.00038 0.00002 -0.00068 0.00053 -0.00001 33 4ZZ 0.00230 0.00010 0.00101 -0.00069 0.00003 34 4XY 0.00002 0.00022 0.00000 0.00003 0.00000 35 4XZ 0.00007 0.00051 0.00002 0.00002 0.00000 36 4YZ 0.00061 0.00001 0.00015 0.00014 -0.00003 37 6 C 1S 0.00004 0.00000 0.00016 0.00001 0.00000 38 2S -0.00072 0.00001 -0.00224 -0.00031 0.00000 39 2PX -0.00002 -0.00127 0.00006 -0.00003 0.00000 40 2PY -0.00279 -0.00001 -0.00276 -0.00223 0.00000 41 2PZ -0.00143 -0.00003 -0.00040 -0.00033 0.00000 42 3S -0.00217 0.00001 -0.00777 0.00089 -0.00002 43 3PX -0.00012 -0.00418 0.00007 -0.00009 0.00000 44 3PY 0.00157 0.00000 -0.00022 -0.00096 0.00010 45 3PZ -0.00153 0.00003 -0.00001 -0.00022 -0.00012 46 4XX 0.00004 0.00000 0.00007 0.00002 0.00000 47 4YY -0.00015 0.00000 -0.00007 -0.00015 0.00000 48 4ZZ 0.00008 0.00000 0.00020 0.00007 0.00000 49 4XY 0.00001 0.00008 0.00000 0.00001 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00013 0.00000 0.00021 0.00007 0.00000 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00002 0.00000 0.00003 0.00004 0.00000 54 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 55 2PY 0.00005 0.00000 0.00004 0.00011 0.00000 56 2PZ 0.00006 0.00000 0.00004 0.00008 0.00000 57 3S 0.00038 0.00000 0.00066 0.00077 0.00000 58 3PX -0.00001 -0.00021 -0.00001 -0.00001 0.00000 59 3PY 0.00036 0.00001 0.00019 0.00098 0.00000 60 3PZ 0.00061 0.00001 0.00050 0.00070 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00001 0.00000 -0.00002 0.00000 0.00000 73 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 74 3PY -0.00002 0.00000 -0.00003 -0.00001 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00001 0.00000 -0.00002 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00003 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 104 3PY 0.00006 0.00000 -0.00010 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 113 2S -0.00026 0.00000 -0.00022 0.00000 0.00000 114 2PX 0.00000 -0.00044 0.00002 0.00000 0.00000 115 2PY -0.00073 -0.00001 0.00094 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00001 -0.00028 0.00000 117 3S -0.00132 -0.00003 -0.00123 -0.00002 0.00001 118 3PX -0.00002 -0.00198 0.00005 0.00000 0.00000 119 3PY -0.00236 -0.00001 0.00143 -0.00007 0.00000 120 3PZ -0.00002 0.00000 -0.00004 -0.00208 0.00000 121 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 122 4YY -0.00001 0.00000 -0.00002 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 127 12 H 1S -0.00012 -0.00001 0.00125 -0.00051 0.00000 128 2S 0.00167 -0.00002 0.00581 -0.00091 -0.00001 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00003 0.00000 0.00002 -0.00002 0.00000 137 17 C 1S 0.00005 0.00000 0.00000 0.00016 0.00000 138 2S -0.00088 0.00000 0.00000 -0.00242 0.00000 139 2PX 0.00000 -0.00022 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 -0.00074 0.00000 0.00000 141 2PZ -0.00447 0.00000 0.00000 -0.00653 0.00000 142 3S -0.00159 0.00000 0.00000 -0.00854 0.00009 143 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 -0.00221 0.00000 0.00000 145 3PZ -0.00854 0.00000 0.00000 -0.00949 0.00012 146 4XX 0.00009 0.00000 0.00000 0.00012 0.00000 147 4YY -0.00011 0.00000 0.00000 -0.00026 0.00000 148 4ZZ 0.00005 0.00000 0.00000 0.00042 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00006 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 152 18 H 1S 0.00011 -0.00001 0.00001 0.00020 0.00000 153 2S 0.00148 -0.00018 0.00003 0.00232 -0.00001 154 19 H 1S 0.00005 -0.00008 0.00000 0.00016 0.00000 155 2S 0.00017 -0.00055 -0.00003 0.00103 0.00002 156 20 H 1S -0.00071 -0.00002 -0.00050 -0.00069 0.00000 157 2S -0.00233 -0.00002 -0.00013 -0.00140 -0.00001 11 12 13 14 15 11 4YY 0.00187 12 4ZZ -0.00021 0.00145 13 4XY 0.00000 0.00000 0.00042 14 4XZ 0.00000 0.00000 0.00000 0.00238 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 16 2 H 1S -0.00080 0.00074 0.00037 0.00421 0.00068 17 2S -0.00162 0.00150 0.00005 0.00106 0.00012 18 3 H 1S 0.00705 -0.00112 0.00025 -0.00001 0.00056 19 2S 0.00609 -0.00260 0.00005 0.00000 0.00009 20 4 H 1S -0.00091 -0.00093 0.00017 0.00249 0.00010 21 2S -0.00247 -0.00177 0.00000 0.00079 0.00002 22 5 N 1S 0.00000 -0.00008 0.00000 -0.00001 -0.00008 23 2S -0.00009 0.00193 0.00006 0.00021 0.00157 24 2PX 0.00006 0.00031 0.00051 0.00207 0.00017 25 2PY -0.00017 0.00227 0.00001 0.00016 0.00007 26 2PZ 0.00032 0.00062 0.00014 0.00025 0.00294 27 3S -0.00022 0.00350 0.00006 0.00020 0.00140 28 3PX 0.00017 0.00043 0.00069 0.00326 0.00008 29 3PY -0.00077 0.00182 -0.00001 0.00008 0.00000 30 3PZ 0.00044 0.00039 0.00004 0.00004 0.00049 31 4XX 0.00000 -0.00003 0.00000 0.00001 -0.00003 32 4YY 0.00003 -0.00011 0.00000 0.00001 -0.00001 33 4ZZ -0.00016 0.00007 0.00001 -0.00001 -0.00004 34 4XY 0.00000 0.00001 0.00000 -0.00005 0.00000 35 4XZ 0.00000 -0.00001 0.00001 -0.00008 0.00002 36 4YZ 0.00002 -0.00004 0.00000 0.00001 0.00001 37 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00003 -0.00001 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 40 2PY 0.00011 -0.00003 0.00000 0.00000 0.00004 41 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 42 3S 0.00029 -0.00017 0.00000 0.00000 -0.00005 43 3PX 0.00001 0.00000 0.00004 0.00004 0.00000 44 3PY 0.00012 -0.00032 0.00000 0.00000 -0.00015 45 3PZ 0.00016 0.00001 0.00000 0.00000 0.00005 46 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 48 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00002 -0.00001 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 119 3PY 0.00003 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S -0.00005 0.00000 0.00000 0.00000 0.00003 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00002 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ -0.00001 0.00013 0.00000 0.00000 0.00000 142 3S -0.00011 0.00005 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00006 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 145 3PZ -0.00026 0.00042 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 -0.00001 0.00000 -0.00001 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00004 0.00000 -0.00005 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00006 -0.00006 0.00000 0.00000 0.00002 16 17 18 19 20 16 2 H 1S 0.21539 17 2S 0.10740 0.14851 18 3 H 1S -0.00041 -0.00545 0.21507 19 2S -0.00592 -0.01406 0.10576 0.13506 20 4 H 1S -0.00053 -0.00876 -0.00046 -0.00695 0.21375 21 2S -0.00930 -0.03387 -0.00686 -0.01938 0.11330 22 5 N 1S 0.00000 0.00013 0.00000 0.00012 0.00000 23 2S -0.00008 -0.00218 -0.00009 -0.00192 -0.00004 24 2PX -0.00009 -0.00219 0.00000 0.00005 -0.00024 25 2PY -0.00001 -0.00014 -0.00024 -0.00426 -0.00001 26 2PZ -0.00024 -0.00427 -0.00007 -0.00104 -0.00014 27 3S -0.00201 -0.00862 -0.00261 -0.00811 -0.00085 28 3PX -0.00209 -0.00953 0.00006 0.00022 -0.00581 29 3PY -0.00020 -0.00073 -0.00289 -0.01079 0.00011 30 3PZ -0.00183 -0.00771 -0.00030 -0.00155 -0.00112 31 4XX 0.00000 0.00008 0.00000 0.00000 0.00001 32 4YY -0.00001 -0.00018 0.00012 0.00094 -0.00001 33 4ZZ 0.00012 0.00053 -0.00002 -0.00049 0.00003 34 4XY 0.00000 0.00001 0.00000 -0.00001 0.00001 35 4XZ 0.00003 0.00013 0.00000 0.00000 0.00006 36 4YZ 0.00000 -0.00005 0.00009 0.00015 0.00000 37 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 -0.00002 0.00000 0.00014 0.00000 39 2PX 0.00000 0.00004 0.00000 0.00000 -0.00001 40 2PY 0.00000 -0.00010 0.00000 0.00046 -0.00001 41 2PZ 0.00000 0.00000 0.00000 0.00006 0.00000 42 3S -0.00034 -0.00155 0.00011 0.00136 -0.00015 43 3PX -0.00013 0.00018 0.00000 0.00000 -0.00034 44 3PY 0.00001 -0.00074 0.00013 0.00109 0.00029 45 3PZ -0.00095 -0.00302 0.00001 0.00016 -0.00055 46 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 47 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 48 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 49 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 51 4YZ 0.00000 -0.00004 0.00000 -0.00001 0.00000 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 -0.00009 0.00000 -0.00006 0.00000 58 3PX 0.00000 0.00009 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00008 0.00000 -0.00004 0.00000 60 3PZ 0.00000 -0.00015 0.00000 -0.00005 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00009 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 104 3PY 0.00001 0.00016 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00008 0.00000 0.00001 0.00000 114 2PX 0.00000 0.00048 0.00000 0.00000 0.00000 115 2PY -0.00001 -0.00023 0.00000 0.00005 0.00000 116 2PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 117 3S -0.00007 0.00003 0.00000 0.00014 0.00010 118 3PX 0.00023 0.00271 0.00000 0.00000 0.00023 119 3PY 0.00058 0.00217 0.00000 0.00031 0.00005 120 3PZ -0.00044 -0.00121 0.00000 -0.00002 -0.00013 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 123 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S -0.00003 -0.00038 0.00000 0.00003 0.00000 128 2S 0.00025 0.00041 -0.00001 0.00000 0.00019 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 138 2S 0.00000 0.00014 -0.00002 -0.00047 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00001 -0.00001 0.00026 0.00000 141 2PZ 0.00000 0.00045 -0.00006 -0.00103 0.00000 142 3S 0.00011 0.00148 -0.00071 -0.00233 0.00005 143 3PX -0.00001 -0.00018 -0.00002 -0.00002 -0.00008 144 3PY 0.00001 0.00003 -0.00050 -0.00013 0.00000 145 3PZ 0.00020 0.00232 -0.00069 -0.00140 0.00016 146 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 147 4YY 0.00000 0.00001 0.00000 0.00006 0.00000 148 4ZZ 0.00000 -0.00001 0.00000 -0.00006 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 153 2S 0.00000 0.00004 0.00004 0.00033 -0.00001 154 19 H 1S 0.00000 -0.00001 0.00000 -0.00002 0.00000 155 2S -0.00001 -0.00043 0.00001 -0.00025 0.00007 156 20 H 1S 0.00000 0.00004 -0.00003 0.00076 0.00000 157 2S 0.00001 0.00033 0.00076 0.00542 -0.00002 21 22 23 24 25 21 2S 0.17669 22 5 N 1S 0.00000 2.05742 23 2S -0.00005 -0.02457 0.37601 24 2PX -0.00706 0.00000 0.00000 0.71192 25 2PY -0.00008 0.00000 0.00000 0.00000 0.46631 26 2PZ -0.00263 0.00000 0.00000 0.00000 0.00000 27 3S 0.00210 -0.03755 0.36279 0.00000 0.00000 28 3PX -0.03028 0.00000 0.00000 0.28332 0.00000 29 3PY 0.00082 0.00000 0.00000 0.00000 0.12578 30 3PZ -0.00504 0.00000 0.00000 0.00000 0.00000 31 4XX -0.00005 -0.00041 -0.01121 0.00000 0.00000 32 4YY -0.00011 -0.00084 -0.00065 0.00000 0.00000 33 4ZZ 0.00012 -0.00080 -0.00139 0.00000 0.00000 34 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00018 0.00000 0.00000 0.00000 0.00000 36 4YZ -0.00004 0.00000 0.00000 0.00000 0.00000 37 6 C 1S 0.00000 0.00000 -0.00013 -0.00001 -0.00106 38 2S -0.00018 -0.00026 0.00512 0.00022 0.02764 39 2PX -0.00004 -0.00001 0.00024 0.00854 0.00042 40 2PY -0.00027 -0.00178 0.02843 0.00089 0.08282 41 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 42 3S -0.00036 0.00055 -0.00864 0.00001 0.01544 43 3PX -0.00006 -0.00001 0.00008 0.00940 -0.00013 44 3PY 0.00157 0.00312 -0.02923 -0.00037 0.00090 45 3PZ -0.00158 0.00000 0.00000 0.00000 0.00000 46 4XX 0.00003 0.00000 -0.00023 0.00002 -0.00077 47 4YY -0.00002 -0.00022 0.00407 0.00015 0.00478 48 4ZZ -0.00001 0.00000 -0.00038 0.00000 -0.00105 49 4XY -0.00010 -0.00001 0.00011 0.00408 0.00008 50 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 51 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 -0.00002 0.00000 -0.00007 54 2PX 0.00001 0.00000 0.00000 -0.00006 0.00000 55 2PY 0.00000 0.00000 -0.00009 0.00000 -0.00024 56 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00012 57 3S 0.00001 0.00011 -0.00175 -0.00005 -0.00261 58 3PX 0.00027 0.00000 -0.00007 -0.00227 0.00003 59 3PY -0.00010 -0.00011 0.00143 0.00000 0.00038 60 3PZ -0.00001 0.00010 -0.00140 -0.00004 -0.00210 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00001 0.00000 0.00003 63 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 0.00000 0.00003 0.00000 0.00005 73 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 74 3PY -0.00001 0.00000 0.00006 0.00000 0.00014 75 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S -0.00003 0.00000 0.00003 0.00000 0.00005 103 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 104 3PY -0.00003 0.00000 0.00006 0.00000 0.00014 105 3PZ 0.00001 0.00000 0.00000 0.00000 -0.00002 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00005 0.00000 -0.00002 0.00000 -0.00007 114 2PX 0.00055 0.00000 0.00000 -0.00006 0.00000 115 2PY -0.00005 0.00000 -0.00009 0.00000 -0.00024 116 2PZ -0.00003 0.00000 -0.00003 0.00000 -0.00012 117 3S 0.00113 0.00011 -0.00175 -0.00005 -0.00261 118 3PX 0.00368 0.00000 -0.00007 -0.00227 0.00003 119 3PY -0.00006 -0.00011 0.00143 0.00000 0.00038 120 3PZ -0.00049 0.00010 -0.00140 -0.00004 -0.00210 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00000 0.00001 0.00000 0.00003 123 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 127 12 H 1S -0.00019 0.00000 0.00000 0.00000 0.00000 128 2S 0.00076 0.00002 -0.00035 -0.00001 -0.00050 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00002 -0.00035 -0.00001 -0.00050 137 17 C 1S 0.00000 0.00000 -0.00007 -0.00002 -0.00016 138 2S 0.00004 -0.00015 0.00357 0.00054 0.00500 139 2PX 0.00003 -0.00002 0.00045 0.00075 0.00042 140 2PY 0.00000 -0.00033 0.00609 0.00057 0.00111 141 2PZ 0.00024 -0.00091 0.01745 0.00155 0.01731 142 3S 0.00017 0.00045 -0.00697 0.00065 0.00415 143 3PX -0.00055 -0.00006 0.00055 0.00581 0.00016 144 3PY -0.00003 -0.00015 0.00175 0.00027 -0.00233 145 3PZ 0.00103 -0.00058 0.00639 0.00061 0.00685 146 4XX 0.00002 0.00000 -0.00023 0.00008 -0.00015 147 4YY 0.00000 0.00000 -0.00009 0.00006 -0.00017 148 4ZZ -0.00004 -0.00008 0.00193 0.00031 0.00227 149 4XY 0.00000 0.00000 0.00006 0.00051 0.00001 150 4XZ -0.00005 -0.00001 0.00021 0.00207 0.00016 151 4YZ 0.00000 -0.00008 0.00157 0.00017 0.00007 152 18 H 1S -0.00001 0.00000 -0.00008 -0.00009 -0.00001 153 2S -0.00043 0.00013 -0.00218 -0.00219 -0.00014 154 19 H 1S 0.00007 0.00000 -0.00004 -0.00024 -0.00001 155 2S 0.00218 0.00000 -0.00005 -0.00706 -0.00008 156 20 H 1S 0.00001 0.00000 -0.00009 0.00000 -0.00024 157 2S -0.00025 0.00012 -0.00192 0.00005 -0.00426 26 27 28 29 30 26 2PZ 0.46412 27 3S 0.00000 0.63736 28 3PX 0.00000 0.00000 0.42588 29 3PY 0.00000 0.00000 0.00000 0.13336 30 3PZ 0.09707 0.00000 0.00000 0.00000 0.07921 31 4XX 0.00000 -0.01467 0.00000 0.00000 0.00000 32 4YY 0.00000 -0.00127 0.00000 0.00000 0.00000 33 4ZZ 0.00000 -0.00312 0.00000 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 C 1S 0.00000 -0.00146 -0.00006 -0.00520 0.00000 38 2S 0.00000 0.00874 0.00060 0.03999 0.00000 39 2PX 0.00000 0.00060 0.01788 0.00067 0.00000 40 2PY 0.00000 0.06015 0.00119 0.04619 0.00000 41 2PZ 0.00064 0.00000 0.00000 0.00000 0.00757 42 3S 0.00000 -0.03027 0.00004 0.02054 0.00000 43 3PX 0.00000 0.00019 0.01813 0.00011 0.00000 44 3PY 0.00000 -0.06118 -0.00077 -0.00173 0.00000 45 3PZ 0.00921 0.00000 0.00000 0.00000 0.01221 46 4XX 0.00000 -0.00137 -0.00006 -0.00241 0.00000 47 4YY 0.00000 0.00891 0.00018 0.00435 0.00000 48 4ZZ 0.00000 -0.00337 -0.00002 -0.00374 0.00000 49 4XY 0.00000 0.00011 0.00492 0.00000 0.00000 50 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 51 4YZ 0.00204 0.00000 0.00000 0.00000 0.00106 52 7 C 1S 0.00000 0.00003 0.00000 0.00006 0.00001 53 2S -0.00002 -0.00067 -0.00001 -0.00085 -0.00033 54 2PX 0.00000 -0.00006 -0.00219 0.00009 0.00004 55 2PY -0.00007 -0.00523 -0.00010 -0.00482 0.00018 56 2PZ -0.00002 -0.00044 0.00000 -0.00092 0.00026 57 3S -0.00143 -0.01016 -0.00028 -0.00932 -0.00272 58 3PX 0.00000 -0.00027 -0.01249 0.00033 0.00010 59 3PY -0.00136 -0.00060 0.00000 -0.00075 -0.00064 60 3PZ -0.00034 -0.00548 -0.00014 -0.00520 0.00001 61 4XX 0.00000 0.00003 0.00000 0.00002 0.00001 62 4YY 0.00000 0.00032 0.00001 0.00048 0.00003 63 4ZZ 0.00000 -0.00020 0.00000 -0.00031 -0.00001 64 4XY 0.00000 0.00000 0.00006 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 66 4YZ 0.00000 0.00004 0.00000 0.00014 0.00002 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00002 0.00000 0.00004 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00009 0.00000 0.00018 -0.00001 71 2PZ 0.00000 0.00001 0.00000 0.00002 0.00000 72 3S 0.00001 0.00058 0.00002 0.00084 0.00006 73 3PX 0.00000 0.00000 -0.00010 -0.00001 0.00001 74 3PY 0.00001 0.00142 0.00003 0.00179 -0.00003 75 3PZ 0.00000 -0.00002 0.00000 -0.00009 0.00000 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.00002 0.00000 0.00005 0.00000 88 3PX 0.00000 0.00001 0.00017 -0.00002 0.00000 89 3PY 0.00000 0.00002 0.00000 0.00015 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00002 0.00000 0.00004 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00009 0.00000 0.00018 -0.00001 101 2PZ 0.00000 0.00001 0.00000 0.00002 0.00000 102 3S 0.00001 0.00058 0.00002 0.00084 0.00006 103 3PX 0.00000 0.00000 -0.00010 -0.00001 0.00001 104 3PY 0.00001 0.00142 0.00003 0.00179 -0.00003 105 3PZ 0.00000 -0.00002 0.00000 -0.00009 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 C 1S 0.00000 0.00003 0.00000 0.00006 0.00001 113 2S -0.00002 -0.00067 -0.00001 -0.00085 -0.00033 114 2PX 0.00000 -0.00006 -0.00219 0.00009 0.00004 115 2PY -0.00007 -0.00523 -0.00010 -0.00482 0.00018 116 2PZ -0.00002 -0.00044 0.00000 -0.00092 0.00026 117 3S -0.00143 -0.01016 -0.00028 -0.00932 -0.00272 118 3PX 0.00000 -0.00027 -0.01249 0.00033 0.00010 119 3PY -0.00136 -0.00060 0.00000 -0.00075 -0.00064 120 3PZ -0.00034 -0.00548 -0.00014 -0.00520 0.00001 121 4XX 0.00000 0.00003 0.00000 0.00002 0.00001 122 4YY 0.00000 0.00032 0.00001 0.00048 0.00003 123 4ZZ 0.00000 -0.00020 0.00000 -0.00031 -0.00001 124 4XY 0.00000 0.00000 0.00006 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 126 4YZ 0.00000 0.00004 0.00000 0.00014 0.00002 127 12 H 1S 0.00000 -0.00047 -0.00001 -0.00044 -0.00043 128 2S -0.00017 -0.00461 -0.00009 -0.00305 -0.00221 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00004 0.00000 -0.00007 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00004 0.00000 -0.00007 0.00000 135 16 H 1S 0.00000 -0.00047 -0.00001 -0.00044 -0.00043 136 2S -0.00017 -0.00461 -0.00009 -0.00305 -0.00221 137 17 C 1S -0.00049 -0.00008 -0.00012 -0.00070 -0.00236 138 2S 0.01521 0.00203 0.00120 0.00723 0.02128 139 2PX 0.00130 0.00059 -0.00412 0.00020 0.00084 140 2PY 0.01775 0.01163 0.00067 -0.00322 0.01145 141 2PZ 0.03596 0.02613 0.00162 0.01337 0.01365 142 3S 0.01544 -0.03177 0.00156 0.00662 0.01988 143 3PX 0.00049 0.00095 0.00875 0.00019 0.00033 144 3PY 0.00749 0.00235 0.00040 -0.00623 0.00597 145 3PZ 0.00788 0.00591 0.00083 0.00713 0.00065 146 4XX -0.00053 -0.00112 -0.00023 -0.00028 -0.00129 147 4YY 0.00032 -0.00022 0.00017 -0.00077 0.00044 148 4ZZ 0.00062 0.00350 0.00043 0.00182 0.00039 149 4XY 0.00014 0.00006 0.00069 -0.00001 0.00004 150 4XZ 0.00025 0.00020 0.00326 0.00008 0.00004 151 4YZ 0.00294 0.00140 0.00008 0.00000 0.00049 152 18 H 1S -0.00024 -0.00201 -0.00209 -0.00020 -0.00183 153 2S -0.00427 -0.00862 -0.00953 -0.00073 -0.00771 154 19 H 1S -0.00014 -0.00085 -0.00581 0.00011 -0.00112 155 2S -0.00263 0.00210 -0.03028 0.00082 -0.00504 156 20 H 1S -0.00007 -0.00261 0.00006 -0.00289 -0.00030 157 2S -0.00104 -0.00811 0.00022 -0.01079 -0.00155 31 32 33 34 35 31 4XX 0.00113 32 4YY -0.00002 0.00124 33 4ZZ 0.00007 -0.00018 0.00119 34 4XY 0.00000 0.00000 0.00000 0.00072 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 C 1S 0.00000 -0.00030 0.00000 -0.00001 0.00000 38 2S -0.00038 0.00368 -0.00047 0.00009 0.00000 39 2PX 0.00001 0.00010 0.00000 0.00197 0.00000 40 2PY -0.00087 0.00157 -0.00118 0.00025 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 42 3S -0.00010 0.00347 -0.00133 0.00003 0.00000 43 3PX -0.00002 0.00005 0.00002 0.00118 0.00000 44 3PY 0.00128 0.00020 0.00028 0.00001 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4XX 0.00002 -0.00008 0.00001 0.00000 0.00000 47 4YY -0.00010 -0.00008 -0.00006 0.00001 0.00000 48 4ZZ 0.00001 -0.00002 0.00003 0.00000 0.00000 49 4XY 0.00001 0.00001 0.00000 -0.00004 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 52 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00001 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 55 2PY 0.00000 0.00005 0.00001 0.00000 0.00000 56 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 57 3S 0.00007 0.00001 0.00007 0.00000 0.00000 58 3PX 0.00000 0.00001 0.00000 0.00015 0.00002 59 3PY -0.00007 0.00017 0.00003 0.00000 0.00000 60 3PZ 0.00005 -0.00007 0.00009 0.00000 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00001 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 115 2PY 0.00000 0.00005 0.00001 0.00000 0.00000 116 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 117 3S 0.00007 0.00001 0.00007 0.00000 0.00000 118 3PX 0.00000 0.00001 0.00000 0.00015 0.00002 119 3PY -0.00007 0.00017 0.00003 0.00000 0.00000 120 3PZ 0.00005 -0.00007 0.00009 0.00000 0.00000 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00002 -0.00002 0.00007 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00002 -0.00002 0.00007 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00010 0.00000 -0.00001 138 2S -0.00015 -0.00015 0.00164 0.00005 0.00015 139 2PX 0.00002 0.00002 0.00017 0.00031 0.00095 140 2PY -0.00008 -0.00030 0.00165 0.00000 0.00013 141 2PZ -0.00029 0.00026 -0.00086 0.00013 0.00026 142 3S 0.00013 -0.00038 0.00230 0.00002 0.00007 143 3PX -0.00006 0.00002 0.00010 0.00022 0.00051 144 3PY 0.00009 -0.00068 0.00101 0.00000 0.00002 145 3PZ 0.00001 0.00053 -0.00069 0.00003 0.00002 146 4XX 0.00001 -0.00001 0.00003 0.00000 0.00000 147 4YY 0.00000 0.00003 -0.00016 0.00000 0.00000 148 4ZZ -0.00003 -0.00011 0.00007 0.00001 -0.00001 149 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 150 4XZ 0.00001 0.00001 -0.00001 -0.00005 -0.00008 151 4YZ -0.00003 -0.00001 -0.00004 0.00000 0.00002 152 18 H 1S 0.00000 -0.00001 0.00012 0.00000 0.00003 153 2S 0.00008 -0.00018 0.00053 0.00001 0.00013 154 19 H 1S 0.00001 -0.00001 0.00003 0.00001 0.00006 155 2S -0.00005 -0.00011 0.00012 0.00004 0.00018 156 20 H 1S 0.00000 0.00012 -0.00002 0.00000 0.00000 157 2S 0.00000 0.00094 -0.00049 -0.00001 0.00000 36 37 38 39 40 36 4YZ 0.00108 37 6 C 1S 0.00000 2.05103 38 2S 0.00000 -0.01443 0.34402 39 2PX 0.00000 0.00000 0.00000 0.34058 40 2PY 0.00000 0.00000 0.00000 0.00000 0.38197 41 2PZ 0.00230 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.02670 0.18623 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.11074 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00588 45 3PZ 0.00014 0.00000 0.00000 0.00000 0.00000 46 4XX 0.00000 -0.00084 -0.01238 0.00000 0.00000 47 4YY 0.00000 -0.00127 -0.00244 0.00000 0.00000 48 4ZZ 0.00000 -0.00131 -0.00259 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ -0.00020 0.00000 0.00000 0.00000 0.00000 52 7 C 1S 0.00000 0.00000 -0.00049 0.00000 -0.00061 53 2S 0.00002 -0.00049 0.01060 0.00002 0.00869 54 2PX 0.00000 0.00000 0.00007 0.01856 0.00009 55 2PY 0.00007 -0.00070 0.01179 0.00008 0.00084 56 2PZ 0.00004 -0.00185 0.02928 0.00010 0.02471 57 3S 0.00016 0.00062 0.00658 0.00008 0.01191 58 3PX 0.00000 -0.00001 0.00009 0.03031 0.00003 59 3PY 0.00025 -0.00102 0.00684 -0.00002 0.00108 60 3PZ 0.00005 0.00010 0.01107 0.00008 0.01166 61 4XX 0.00000 0.00000 -0.00033 0.00000 -0.00024 62 4YY 0.00000 0.00001 -0.00039 0.00000 -0.00029 63 4ZZ 0.00000 -0.00012 0.00180 0.00001 0.00189 64 4XY 0.00000 0.00000 0.00000 0.00054 0.00000 65 4XZ 0.00000 0.00000 0.00001 0.00133 0.00001 66 4YZ 0.00000 -0.00014 0.00165 0.00001 0.00006 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 -0.00008 0.00000 -0.00018 69 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 70 2PY 0.00000 0.00000 -0.00032 0.00000 -0.00042 71 2PZ 0.00000 0.00000 -0.00005 0.00000 -0.00009 72 3S 0.00000 -0.00007 -0.00026 -0.00003 -0.00296 73 3PX 0.00000 0.00000 -0.00001 -0.00083 -0.00002 74 3PY 0.00000 0.00005 -0.00233 -0.00005 -0.00378 75 3PZ 0.00000 -0.00010 0.00061 0.00000 0.00102 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00001 0.00000 0.00003 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00002 0.00000 0.00006 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 84 2PX 0.00000 0.00000 0.00000 -0.00003 0.00000 85 2PY 0.00000 0.00000 -0.00002 0.00000 -0.00008 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00005 -0.00082 0.00000 -0.00136 88 3PX 0.00000 0.00000 -0.00001 -0.00129 -0.00002 89 3PY 0.00000 0.00012 -0.00140 -0.00001 -0.00101 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00008 0.00000 -0.00018 99 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 100 2PY 0.00000 0.00000 -0.00032 0.00000 -0.00042 101 2PZ 0.00000 0.00000 -0.00005 0.00000 -0.00009 102 3S 0.00000 -0.00007 -0.00026 -0.00003 -0.00296 103 3PX 0.00000 0.00000 -0.00001 -0.00083 -0.00002 104 3PY 0.00000 0.00005 -0.00233 -0.00005 -0.00378 105 3PZ 0.00000 -0.00010 0.00061 0.00000 0.00102 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00001 0.00000 0.00003 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00002 0.00000 0.00006 112 11 C 1S 0.00000 0.00000 -0.00049 0.00000 -0.00061 113 2S 0.00002 -0.00049 0.01060 0.00002 0.00869 114 2PX 0.00000 0.00000 0.00007 0.01856 0.00009 115 2PY 0.00007 -0.00070 0.01179 0.00008 0.00084 116 2PZ 0.00004 -0.00185 0.02928 0.00010 0.02471 117 3S 0.00016 0.00062 0.00658 0.00008 0.01191 118 3PX 0.00000 -0.00001 0.00009 0.03031 0.00003 119 3PY 0.00025 -0.00102 0.00684 -0.00002 0.00108 120 3PZ 0.00005 0.00010 0.01107 0.00008 0.01166 121 4XX 0.00000 0.00000 -0.00033 0.00000 -0.00024 122 4YY 0.00000 0.00001 -0.00039 0.00000 -0.00029 123 4ZZ 0.00000 -0.00012 0.00180 0.00001 0.00189 124 4XY 0.00000 0.00000 0.00000 0.00054 0.00000 125 4XZ 0.00000 0.00000 0.00001 0.00133 0.00001 126 4YZ 0.00000 -0.00014 0.00165 0.00001 0.00006 127 12 H 1S 0.00000 0.00000 -0.00016 0.00000 -0.00002 128 2S -0.00006 0.00024 -0.00333 0.00000 -0.00001 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00014 0.00000 0.00020 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00001 0.00000 0.00001 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00014 0.00000 0.00020 135 16 H 1S 0.00000 0.00000 -0.00016 0.00000 -0.00002 136 2S -0.00006 0.00024 -0.00333 0.00000 -0.00001 137 17 C 1S -0.00009 0.00000 0.00000 0.00000 0.00000 138 2S 0.00122 0.00000 -0.00006 0.00000 -0.00023 139 2PX 0.00006 0.00000 0.00000 -0.00005 0.00000 140 2PY -0.00014 0.00000 -0.00023 0.00000 -0.00060 141 2PZ 0.00141 0.00000 -0.00009 0.00000 -0.00039 142 3S 0.00061 0.00004 -0.00072 -0.00002 -0.00279 143 3PX 0.00001 0.00000 0.00001 -0.00127 -0.00001 144 3PY 0.00015 0.00016 -0.00224 0.00006 -0.00276 145 3PZ 0.00014 0.00001 -0.00031 -0.00003 -0.00223 146 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00002 0.00000 0.00003 0.00000 0.00011 148 4ZZ -0.00004 0.00000 -0.00001 0.00000 -0.00003 149 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 150 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00004 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00005 0.00000 -0.00002 0.00004 -0.00010 154 19 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 155 2S -0.00004 0.00000 -0.00018 -0.00004 -0.00027 156 20 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 157 2S 0.00015 0.00000 0.00014 0.00000 0.00046 41 42 43 44 45 41 2PZ 0.44911 42 3S 0.00000 0.20120 43 3PX 0.00000 0.00000 0.11284 44 3PY 0.00000 0.00000 0.00000 0.04100 45 3PZ 0.03436 0.00000 0.00000 0.00000 0.03354 46 4XX 0.00000 -0.00606 0.00000 0.00000 0.00000 47 4YY 0.00000 -0.00287 0.00000 0.00000 0.00000 48 4ZZ 0.00000 -0.00103 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 C 1S -0.00192 0.00017 0.00000 -0.00010 -0.00024 53 2S 0.02955 0.00925 0.00001 0.00626 0.00749 54 2PX 0.00011 -0.00004 0.02531 0.00014 -0.00006 55 2PY 0.02782 0.00737 0.00001 0.00622 0.00296 56 2PZ 0.04657 0.02537 0.00003 0.00723 0.00210 57 3S 0.03322 0.00387 0.00004 -0.00087 -0.00132 58 3PX 0.00006 -0.00011 0.04412 0.00018 -0.00008 59 3PY 0.01853 0.00072 -0.00002 0.00479 0.00152 60 3PZ 0.00620 0.01075 0.00004 -0.00006 0.00030 61 4XX -0.00061 -0.00052 0.00000 -0.00023 -0.00021 62 4YY -0.00007 -0.00074 0.00001 0.00015 -0.00012 63 4ZZ -0.00082 0.00155 0.00000 -0.00049 -0.00016 64 4XY 0.00001 0.00000 0.00034 0.00000 0.00000 65 4XZ 0.00001 0.00000 0.00078 0.00000 0.00000 66 4YZ 0.00257 0.00072 0.00000 -0.00010 0.00012 67 8 C 1S 0.00000 -0.00001 0.00000 -0.00026 0.00001 68 2S -0.00011 -0.00080 0.00001 0.00246 -0.00064 69 2PX 0.00000 0.00001 -0.00058 0.00000 -0.00003 70 2PY -0.00028 -0.00232 0.00003 0.00622 0.00032 71 2PZ -0.00006 -0.00196 0.00000 -0.00007 -0.00067 72 3S 0.00005 -0.00098 -0.00003 0.00488 -0.00062 73 3PX 0.00000 0.00003 -0.00319 -0.00005 -0.00005 74 3PY 0.00003 -0.00665 -0.00003 0.00515 0.00157 75 3PZ 0.00004 -0.00105 -0.00002 -0.00003 0.00026 76 4XX 0.00000 0.00001 0.00000 -0.00007 -0.00001 77 4YY 0.00002 0.00009 0.00000 0.00024 0.00002 78 4ZZ 0.00000 0.00002 0.00000 -0.00027 0.00009 79 4XY 0.00000 0.00000 0.00019 0.00001 0.00000 80 4XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 81 4YZ 0.00004 0.00017 0.00000 0.00011 0.00005 82 9 C 1S 0.00000 0.00004 0.00000 0.00012 0.00000 83 2S 0.00000 -0.00078 0.00000 -0.00162 0.00000 84 2PX 0.00000 0.00001 -0.00108 -0.00008 0.00000 85 2PY 0.00000 -0.00175 -0.00002 -0.00049 0.00000 86 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00079 87 3S 0.00000 -0.00546 0.00000 -0.00529 0.00000 88 3PX 0.00000 0.00007 -0.00596 -0.00030 0.00000 89 3PY 0.00000 -0.00517 -0.00003 0.00062 0.00000 90 3PZ -0.00020 0.00000 0.00000 0.00000 -0.00187 91 4XX 0.00000 0.00002 0.00000 0.00002 0.00000 92 4YY 0.00000 -0.00002 0.00000 0.00027 0.00000 93 4ZZ 0.00000 0.00002 0.00000 -0.00005 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 97 10 C 1S 0.00000 -0.00001 0.00000 -0.00026 0.00001 98 2S -0.00011 -0.00080 0.00001 0.00246 -0.00064 99 2PX 0.00000 0.00001 -0.00058 0.00000 -0.00003 100 2PY -0.00028 -0.00232 0.00003 0.00622 0.00032 101 2PZ -0.00006 -0.00196 0.00000 -0.00007 -0.00067 102 3S 0.00005 -0.00098 -0.00003 0.00488 -0.00062 103 3PX 0.00000 0.00003 -0.00319 -0.00005 -0.00005 104 3PY 0.00003 -0.00665 -0.00003 0.00515 0.00157 105 3PZ 0.00004 -0.00105 -0.00002 -0.00003 0.00026 106 4XX 0.00000 0.00001 0.00000 -0.00007 -0.00001 107 4YY 0.00002 0.00009 0.00000 0.00024 0.00002 108 4ZZ 0.00000 0.00002 0.00000 -0.00027 0.00009 109 4XY 0.00000 0.00000 0.00019 0.00001 0.00000 110 4XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 111 4YZ 0.00004 0.00017 0.00000 0.00011 0.00005 112 11 C 1S -0.00192 0.00017 0.00000 -0.00010 -0.00024 113 2S 0.02955 0.00925 0.00001 0.00626 0.00749 114 2PX 0.00011 -0.00004 0.02531 0.00014 -0.00006 115 2PY 0.02782 0.00737 0.00001 0.00622 0.00296 116 2PZ 0.04657 0.02537 0.00003 0.00723 0.00210 117 3S 0.03322 0.00387 0.00004 -0.00087 -0.00132 118 3PX 0.00006 -0.00011 0.04412 0.00018 -0.00008 119 3PY 0.01853 0.00072 -0.00002 0.00479 0.00152 120 3PZ 0.00620 0.01075 0.00004 -0.00006 0.00030 121 4XX -0.00061 -0.00052 0.00000 -0.00023 -0.00021 122 4YY -0.00007 -0.00074 0.00001 0.00015 -0.00012 123 4ZZ -0.00082 0.00155 0.00000 -0.00049 -0.00016 124 4XY 0.00001 0.00000 0.00034 0.00000 0.00000 125 4XZ 0.00001 0.00000 0.00078 0.00000 0.00000 126 4YZ 0.00257 0.00072 0.00000 -0.00010 0.00012 127 12 H 1S -0.00073 -0.00288 -0.00001 -0.00056 -0.00204 128 2S -0.01158 -0.01085 -0.00001 -0.00135 -0.00959 129 13 H 1S 0.00000 0.00011 0.00000 -0.00006 0.00020 130 2S 0.00025 0.00147 0.00000 -0.00062 0.00200 131 14 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 132 2S 0.00000 0.00018 0.00000 0.00054 0.00000 133 15 H 1S 0.00000 0.00011 0.00000 -0.00006 0.00020 134 2S 0.00025 0.00147 0.00000 -0.00062 0.00200 135 16 H 1S -0.00073 -0.00288 -0.00001 -0.00056 -0.00204 136 2S -0.01158 -0.01085 -0.00001 -0.00135 -0.00959 137 17 C 1S 0.00000 0.00005 0.00000 0.00006 0.00011 138 2S -0.00008 -0.00117 -0.00002 -0.00024 -0.00075 139 2PX 0.00000 -0.00002 -0.00085 -0.00004 0.00002 140 2PY -0.00015 -0.00372 -0.00001 -0.00219 0.00028 141 2PZ -0.00005 -0.00020 -0.00001 -0.00170 0.00071 142 3S -0.00143 -0.00217 -0.00012 0.00157 -0.00153 143 3PX -0.00003 0.00001 -0.00418 0.00000 0.00003 144 3PY -0.00040 -0.00777 0.00007 -0.00022 -0.00001 145 3PZ -0.00033 0.00089 -0.00009 -0.00096 -0.00022 146 4XX 0.00000 -0.00002 0.00000 0.00010 -0.00012 147 4YY 0.00002 0.00029 0.00001 0.00012 0.00016 148 4ZZ 0.00000 -0.00017 0.00000 -0.00032 0.00001 149 4XY 0.00000 0.00000 0.00004 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 151 4YZ 0.00000 -0.00005 0.00000 -0.00015 0.00005 152 18 H 1S 0.00000 -0.00034 -0.00013 0.00001 -0.00095 153 2S 0.00000 -0.00155 0.00018 -0.00074 -0.00302 154 19 H 1S 0.00000 -0.00015 -0.00034 0.00029 -0.00055 155 2S -0.00007 -0.00036 -0.00006 0.00157 -0.00158 156 20 H 1S 0.00000 0.00011 0.00000 0.00013 0.00001 157 2S 0.00006 0.00136 0.00000 0.00109 0.00016 46 47 48 49 50 46 4XX 0.00110 47 4YY -0.00003 0.00200 48 4ZZ 0.00016 -0.00039 0.00153 49 4XY 0.00000 0.00000 0.00000 0.00202 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00076 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 C 1S 0.00000 0.00001 -0.00012 0.00000 0.00000 53 2S -0.00031 -0.00040 0.00165 0.00000 0.00001 54 2PX 0.00000 0.00000 0.00001 0.00098 0.00149 55 2PY -0.00012 -0.00044 0.00219 0.00000 0.00001 56 2PZ -0.00052 -0.00052 -0.00088 0.00000 0.00001 57 3S -0.00022 -0.00180 0.00284 0.00000 0.00000 58 3PX -0.00001 0.00001 0.00001 0.00083 0.00111 59 3PY -0.00023 -0.00034 0.00065 0.00000 0.00000 60 3PZ -0.00005 -0.00130 0.00016 0.00000 0.00000 61 4XX 0.00002 0.00001 -0.00003 0.00000 0.00000 62 4YY 0.00000 0.00003 -0.00012 0.00000 0.00000 63 4ZZ -0.00002 -0.00022 0.00015 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 -0.00005 65 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00001 66 4YZ -0.00004 0.00000 -0.00013 0.00000 0.00000 67 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00003 -0.00001 0.00000 0.00000 69 2PX 0.00000 0.00000 0.00000 0.00001 0.00001 70 2PY 0.00000 0.00012 -0.00003 0.00000 0.00000 71 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 72 3S -0.00003 0.00032 -0.00016 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00005 0.00014 74 3PY -0.00003 0.00062 -0.00026 0.00000 0.00000 75 3PZ -0.00001 -0.00008 0.00002 0.00000 0.00000 76 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00002 0.00000 0.00002 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 -0.00008 0.00000 89 3PY 0.00002 0.00004 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00003 -0.00001 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00001 0.00001 100 2PY 0.00000 0.00012 -0.00003 0.00000 0.00000 101 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 102 3S -0.00003 0.00032 -0.00016 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00005 0.00014 104 3PY -0.00003 0.00062 -0.00026 0.00000 0.00000 105 3PZ -0.00001 -0.00008 0.00002 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 C 1S 0.00000 0.00001 -0.00012 0.00000 0.00000 113 2S -0.00031 -0.00040 0.00165 0.00000 0.00001 114 2PX 0.00000 0.00000 0.00001 0.00098 0.00149 115 2PY -0.00012 -0.00044 0.00219 0.00000 0.00001 116 2PZ -0.00052 -0.00052 -0.00088 0.00000 0.00001 117 3S -0.00022 -0.00180 0.00284 0.00000 0.00000 118 3PX -0.00001 0.00001 0.00001 0.00083 0.00111 119 3PY -0.00023 -0.00034 0.00065 0.00000 0.00000 120 3PZ -0.00005 -0.00130 0.00016 0.00000 0.00000 121 4XX 0.00002 0.00001 -0.00003 0.00000 0.00000 122 4YY 0.00000 0.00003 -0.00012 0.00000 0.00000 123 4ZZ -0.00002 -0.00022 0.00015 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 -0.00005 125 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00001 126 4YZ -0.00004 0.00000 -0.00013 0.00000 0.00000 127 12 H 1S 0.00000 -0.00001 0.00011 0.00000 0.00000 128 2S 0.00012 -0.00034 0.00085 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00002 0.00001 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00001 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00002 0.00001 0.00000 0.00000 135 16 H 1S 0.00000 -0.00001 0.00011 0.00000 0.00000 136 2S 0.00012 -0.00034 0.00085 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00002 0.00001 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00004 -0.00015 0.00008 0.00001 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00008 0.00000 144 3PY 0.00007 -0.00007 0.00020 0.00000 0.00000 145 3PZ 0.00002 -0.00015 0.00007 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00001 0.00001 0.00001 -0.00004 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00003 -0.00002 -0.00001 -0.00010 0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4YZ 0.00158 52 7 C 1S -0.00014 2.05212 53 2S 0.00169 -0.01335 0.32263 54 2PX 0.00001 0.00000 0.00000 0.35757 55 2PY -0.00005 0.00000 0.00000 0.00000 0.41819 56 2PZ 0.00231 0.00000 0.00000 0.00000 0.00000 57 3S 0.00089 -0.03156 0.21027 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.14825 0.00000 59 3PY -0.00014 0.00000 0.00000 0.00000 0.07744 60 3PZ 0.00015 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00003 -0.00089 -0.01132 0.00000 0.00000 62 4YY 0.00001 -0.00143 -0.00091 0.00000 0.00000 63 4ZZ -0.00012 -0.00156 0.00081 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00004 0.00000 0.00000 0.00000 0.00000 67 8 C 1S 0.00000 0.00000 -0.00055 -0.00001 -0.00280 68 2S 0.00001 -0.00055 0.01129 0.00008 0.04185 69 2PX 0.00000 -0.00001 0.00008 0.02167 0.00045 70 2PY 0.00007 -0.00285 0.04351 0.00043 0.09910 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 72 3S 0.00009 0.00004 0.01075 -0.00004 0.03452 73 3PX 0.00000 0.00000 0.00004 0.03212 0.00020 74 3PY 0.00012 -0.00172 0.02406 0.00008 0.01653 75 3PZ 0.00001 0.00000 -0.00001 0.00000 0.00003 76 4XX 0.00000 0.00000 -0.00035 0.00000 -0.00083 77 4YY 0.00000 -0.00027 0.00357 0.00003 0.00248 78 4ZZ 0.00000 0.00000 -0.00061 0.00000 -0.00152 79 4XY 0.00000 0.00000 0.00001 0.00230 0.00004 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00008 0.00000 -0.00030 84 2PX 0.00000 0.00000 0.00000 -0.00007 0.00000 85 2PY 0.00000 0.00000 -0.00023 0.00000 -0.00057 86 2PZ 0.00000 0.00000 -0.00012 0.00000 -0.00028 87 3S 0.00000 -0.00004 -0.00034 0.00000 -0.00169 88 3PX 0.00000 0.00000 0.00000 -0.00180 -0.00002 89 3PY 0.00000 -0.00010 -0.00013 0.00001 0.00089 90 3PZ -0.00004 0.00006 -0.00112 -0.00001 -0.00324 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00003 0.00000 0.00012 93 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 94 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 96 4YZ 0.00000 0.00000 0.00001 0.00000 0.00007 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00001 0.00000 -0.00001 0.00000 -0.00001 99 2PX 0.00000 0.00000 0.00000 -0.00004 0.00000 100 2PY 0.00007 0.00000 -0.00001 0.00000 0.00001 101 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00005 102 3S 0.00009 0.00005 -0.00079 -0.00001 -0.00041 103 3PX 0.00000 0.00000 0.00000 -0.00157 -0.00001 104 3PY 0.00012 0.00002 -0.00026 -0.00001 0.00026 105 3PZ 0.00001 0.00007 -0.00087 -0.00001 -0.00103 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 C 1S -0.00014 0.00000 0.00000 0.00000 0.00000 113 2S 0.00169 0.00000 -0.00010 0.00000 0.00000 114 2PX 0.00001 0.00000 0.00000 0.00001 0.00000 115 2PY -0.00005 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00231 0.00000 -0.00037 0.00000 0.00000 117 3S 0.00089 0.00003 -0.00151 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00014 0.00000 119 3PY -0.00014 0.00000 0.00000 0.00000 -0.00087 120 3PZ 0.00015 0.00005 -0.00228 0.00000 0.00000 121 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 123 4ZZ -0.00012 0.00000 0.00003 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 126 4YZ 0.00004 0.00000 0.00000 0.00000 -0.00001 127 12 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 128 2S -0.00006 0.00000 0.00013 0.00000 0.00004 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00014 0.00000 0.00048 133 15 H 1S 0.00000 0.00000 -0.00022 0.00000 -0.00060 134 2S 0.00000 0.00025 -0.00360 -0.00002 -0.00809 135 16 H 1S -0.00001 -0.00203 0.03145 0.00001 0.02279 136 2S -0.00006 -0.00120 0.01129 0.00000 0.01472 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 -0.00001 0.00000 -0.00003 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00008 0.00000 -0.00002 0.00000 -0.00008 141 2PZ 0.00004 0.00000 0.00000 0.00000 0.00000 142 3S 0.00013 0.00001 -0.00026 0.00000 -0.00073 143 3PX 0.00000 0.00000 0.00000 -0.00044 -0.00001 144 3PY 0.00021 0.00001 -0.00022 0.00002 0.00094 145 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 153 2S -0.00004 0.00000 -0.00008 0.00048 -0.00023 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00002 0.00000 -0.00005 0.00055 -0.00005 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 0.00001 0.00000 0.00005 56 57 58 59 60 56 2PZ 0.40926 57 3S 0.00000 0.26633 58 3PX 0.00000 0.00000 0.19314 59 3PY 0.00000 0.00000 0.00000 0.05965 60 3PZ 0.07531 0.00000 0.00000 0.00000 0.05953 61 4XX 0.00000 -0.00739 0.00000 0.00000 0.00000 62 4YY 0.00000 -0.00140 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00202 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 C 1S 0.00000 0.00056 0.00000 -0.00134 0.00000 68 2S 0.00001 0.00566 0.00004 0.02028 0.00001 69 2PX 0.00000 0.00006 0.03244 0.00015 0.00000 70 2PY 0.00002 0.02413 0.00020 0.01701 -0.00011 71 2PZ 0.00170 -0.00008 0.00000 0.00006 0.00891 72 3S 0.00006 -0.00706 -0.00019 0.01454 0.00004 73 3PX 0.00000 0.00004 0.05191 0.00011 0.00000 74 3PY -0.00001 0.00937 0.00001 0.00188 -0.00007 75 3PZ 0.00512 -0.00006 0.00000 0.00003 0.00808 76 4XX 0.00000 -0.00044 -0.00001 -0.00061 0.00000 77 4YY 0.00000 0.00344 0.00002 0.00088 -0.00001 78 4ZZ 0.00000 -0.00188 0.00000 -0.00169 0.00000 79 4XY 0.00000 0.00000 0.00172 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00210 0.00000 0.00000 0.00000 0.00046 82 9 C 1S 0.00000 -0.00005 0.00000 0.00006 -0.00010 83 2S -0.00006 -0.00030 0.00000 -0.00206 0.00070 84 2PX 0.00000 0.00001 -0.00200 0.00001 0.00001 85 2PY -0.00008 -0.00367 -0.00003 -0.00527 0.00147 86 2PZ -0.00006 0.00113 0.00000 -0.00107 0.00038 87 3S -0.00177 0.00218 0.00002 -0.00373 -0.00086 88 3PX 0.00000 0.00005 -0.00940 0.00004 0.00003 89 3PY -0.00094 -0.00345 -0.00001 -0.00222 0.00001 90 3PZ -0.00035 0.00093 -0.00002 -0.00316 -0.00007 91 4XX 0.00000 0.00000 0.00000 0.00001 -0.00002 92 4YY 0.00001 0.00027 0.00000 0.00055 -0.00014 93 4ZZ 0.00000 -0.00014 0.00000 -0.00020 0.00004 94 4XY 0.00000 0.00000 0.00005 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00015 0.00000 0.00000 96 4YZ 0.00001 0.00012 0.00000 0.00011 0.00003 97 10 C 1S 0.00000 0.00005 0.00000 0.00005 0.00009 98 2S -0.00002 -0.00093 0.00000 -0.00067 -0.00120 99 2PX 0.00000 0.00000 -0.00165 0.00000 0.00000 100 2PY -0.00005 -0.00015 -0.00001 -0.00005 -0.00075 101 2PZ -0.00004 -0.00201 0.00000 -0.00078 -0.00095 102 3S -0.00112 -0.00611 -0.00003 -0.00214 -0.00431 103 3PX 0.00000 -0.00001 -0.00833 0.00000 0.00000 104 3PY -0.00074 -0.00075 -0.00003 0.00000 -0.00120 105 3PZ 0.00019 -0.00446 -0.00002 -0.00150 0.00037 106 4XX 0.00000 0.00002 0.00000 0.00001 0.00001 107 4YY 0.00000 0.00002 0.00000 0.00004 -0.00006 108 4ZZ 0.00000 0.00003 0.00000 -0.00006 0.00015 109 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 110 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 111 4YZ 0.00000 -0.00001 0.00000 0.00002 -0.00001 112 11 C 1S 0.00000 0.00003 0.00000 0.00000 0.00005 113 2S -0.00037 -0.00151 0.00000 0.00000 -0.00228 114 2PX 0.00000 0.00000 0.00014 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 -0.00087 0.00000 116 2PZ -0.00099 -0.00579 0.00000 0.00000 -0.00493 117 3S -0.00579 -0.00551 0.00000 0.00000 -0.00988 118 3PX 0.00000 0.00000 0.00094 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 -0.00277 0.00000 120 3PZ -0.00493 -0.00988 0.00000 0.00000 -0.00589 121 4XX 0.00000 0.00003 0.00000 0.00000 0.00002 122 4YY -0.00001 -0.00013 0.00000 0.00000 -0.00027 123 4ZZ 0.00021 0.00041 0.00000 0.00000 0.00082 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00020 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 -0.00011 0.00000 127 12 H 1S 0.00000 0.00010 0.00000 0.00003 0.00022 128 2S 0.00048 0.00166 0.00000 0.00035 0.00277 129 13 H 1S 0.00000 0.00001 0.00000 0.00001 0.00001 130 2S 0.00001 0.00029 0.00000 0.00016 0.00040 131 14 H 1S 0.00000 0.00010 0.00000 0.00028 -0.00004 132 2S 0.00002 0.00128 0.00001 0.00296 -0.00039 133 15 H 1S -0.00013 -0.00397 0.00000 -0.00130 -0.00003 134 2S -0.00197 -0.01311 -0.00002 -0.00747 -0.00131 135 16 H 1S 0.07733 0.03886 0.00001 0.01001 0.03193 136 2S 0.05021 0.02147 -0.00001 0.00797 0.02708 137 17 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 138 2S 0.00000 -0.00032 -0.00001 -0.00020 -0.00001 139 2PX 0.00000 -0.00001 0.00003 0.00001 0.00000 140 2PY 0.00000 -0.00107 -0.00001 -0.00043 -0.00002 141 2PZ -0.00001 -0.00001 0.00000 -0.00003 -0.00062 142 3S 0.00000 -0.00132 -0.00002 -0.00236 -0.00002 143 3PX 0.00000 -0.00003 -0.00198 -0.00001 0.00000 144 3PY 0.00001 -0.00123 0.00005 0.00143 -0.00004 145 3PZ -0.00028 -0.00002 0.00000 -0.00007 -0.00208 146 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00002 0.00000 0.00003 0.00000 148 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 149 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 152 18 H 1S 0.00000 -0.00007 0.00023 0.00058 -0.00044 153 2S -0.00013 0.00003 0.00271 0.00217 -0.00121 154 19 H 1S 0.00000 0.00010 0.00023 0.00005 -0.00013 155 2S -0.00003 0.00113 0.00368 -0.00006 -0.00049 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00014 0.00000 0.00031 -0.00002 61 62 63 64 65 61 4XX 0.00093 62 4YY 0.00006 0.00084 63 4ZZ -0.00001 -0.00016 0.00130 64 4XY 0.00000 0.00000 0.00000 0.00056 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00033 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 C 1S 0.00000 -0.00026 0.00000 0.00000 0.00000 68 2S -0.00034 0.00347 -0.00058 0.00001 0.00000 69 2PX 0.00000 0.00003 0.00000 0.00189 0.00000 70 2PY -0.00074 0.00163 -0.00144 0.00003 0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S -0.00060 0.00346 -0.00187 0.00001 0.00000 73 3PX -0.00001 0.00002 0.00000 0.00128 0.00000 74 3PY -0.00061 0.00056 -0.00162 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00002 -0.00007 0.00001 0.00000 0.00000 77 4YY -0.00006 -0.00002 -0.00002 0.00000 0.00000 78 4ZZ 0.00001 -0.00001 0.00003 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00001 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 85 2PY 0.00000 0.00004 0.00001 0.00000 0.00000 86 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 87 3S 0.00000 0.00005 0.00002 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00023 -0.00005 89 3PY -0.00002 0.00017 -0.00007 0.00000 0.00000 90 3PZ 0.00000 0.00002 0.00010 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00001 0.00001 0.00003 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00004 -0.00007 0.00000 0.00000 105 3PZ 0.00001 -0.00005 0.00009 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00003 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 -0.00001 0.00021 0.00000 0.00000 117 3S 0.00003 -0.00013 0.00041 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00020 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00002 -0.00027 0.00082 0.00000 0.00000 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 133 15 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 134 2S 0.00009 -0.00008 0.00017 0.00000 0.00000 135 16 H 1S -0.00073 -0.00073 0.00382 0.00000 0.00000 136 2S -0.00073 -0.00136 0.00394 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY -0.00001 -0.00002 0.00003 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00002 -0.00002 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4YZ 0.00156 67 8 C 1S 0.00000 2.05275 68 2S 0.00000 -0.01393 0.32989 69 2PX 0.00000 0.00000 0.00000 0.32621 70 2PY 0.00001 0.00000 0.00000 0.00000 0.42033 71 2PZ 0.00215 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 -0.03119 0.21073 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.12498 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.07343 75 3PZ 0.00048 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 -0.00088 -0.01152 0.00000 0.00000 77 4YY 0.00000 -0.00138 -0.00177 0.00000 0.00000 78 4ZZ 0.00000 -0.00155 0.00085 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ -0.00035 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 -0.00053 0.00000 -0.00072 83 2S 0.00002 -0.00053 0.01075 0.00002 0.01133 84 2PX 0.00000 0.00000 0.00002 0.02094 0.00006 85 2PY 0.00007 -0.00073 0.01045 0.00005 0.00059 86 2PZ 0.00004 -0.00206 0.03199 0.00004 0.02735 87 3S 0.00018 0.00027 0.00774 0.00001 0.00558 88 3PX 0.00000 0.00000 0.00001 0.03131 0.00003 89 3PY 0.00012 -0.00011 0.00600 0.00003 0.00064 90 3PZ 0.00005 -0.00111 0.01374 0.00001 0.01283 91 4XX 0.00000 0.00000 -0.00035 0.00000 -0.00017 92 4YY 0.00000 0.00001 -0.00032 0.00000 -0.00037 93 4ZZ 0.00000 -0.00013 0.00168 0.00000 0.00196 94 4XY 0.00000 0.00000 0.00000 0.00050 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00145 0.00000 96 4YZ 0.00000 -0.00015 0.00173 0.00000 -0.00003 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00011 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 -0.00003 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 -0.00042 0.00000 0.00000 102 3S 0.00000 -0.00004 -0.00045 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 -0.00085 0.00000 104 3PY 0.00003 0.00000 0.00000 0.00000 0.00023 105 3PZ -0.00002 -0.00002 -0.00155 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 114 2PX 0.00000 0.00000 0.00000 -0.00004 0.00000 115 2PY -0.00001 0.00000 -0.00001 0.00000 0.00001 116 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00005 117 3S 0.00000 0.00005 -0.00093 0.00000 -0.00015 118 3PX 0.00000 0.00000 0.00000 -0.00165 -0.00001 119 3PY -0.00011 0.00005 -0.00067 0.00000 -0.00005 120 3PZ 0.00000 0.00009 -0.00120 0.00000 -0.00075 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00017 0.00000 0.00003 131 14 H 1S 0.00000 0.00000 -0.00019 0.00000 -0.00049 132 2S -0.00001 0.00022 -0.00313 -0.00001 -0.00754 133 15 H 1S 0.00009 -0.00199 0.03138 0.00008 0.02346 134 2S 0.00040 -0.00132 0.01298 0.00005 0.01499 135 16 H 1S 0.00330 0.00000 -0.00021 0.00000 -0.00061 136 2S 0.00074 0.00023 -0.00325 -0.00001 -0.00861 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00001 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 145 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PZ 0.42402 72 3S 0.00000 0.23149 73 3PX 0.00000 0.00000 0.14887 74 3PY 0.00000 0.00000 0.00000 0.04678 75 3PZ 0.06920 0.00000 0.00000 0.00000 0.03939 76 4XX 0.00000 -0.00730 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.00160 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00168 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S -0.00206 0.00023 0.00000 -0.00054 -0.00085 83 2S 0.03061 0.00903 0.00000 0.00421 0.01688 84 2PX 0.00004 -0.00001 0.03131 0.00004 0.00001 85 2PY 0.02582 0.01323 0.00003 -0.00003 0.00790 86 2PZ 0.04780 0.02104 0.00002 0.01345 0.00374 87 3S 0.02647 -0.00361 0.00000 0.00053 0.01526 88 3PX 0.00001 -0.00005 0.05083 0.00005 -0.00001 89 3PY 0.00535 0.00847 0.00003 0.00271 0.00222 90 3PZ 0.00548 0.00694 0.00000 0.00803 -0.00093 91 4XX -0.00062 -0.00058 0.00000 -0.00008 -0.00051 92 4YY -0.00006 -0.00136 0.00000 -0.00052 -0.00031 93 4ZZ -0.00107 0.00240 0.00000 0.00081 -0.00041 94 4XY 0.00000 0.00000 0.00030 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00101 0.00000 0.00000 96 4YZ 0.00255 0.00060 0.00000 -0.00010 0.00010 97 10 C 1S 0.00000 -0.00004 0.00000 0.00000 -0.00002 98 2S -0.00042 -0.00045 0.00000 0.00000 -0.00155 99 2PX 0.00000 0.00000 -0.00085 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00023 0.00000 101 2PZ -0.00108 -0.00283 0.00000 0.00000 -0.00191 102 3S -0.00283 0.00196 0.00000 0.00000 -0.00351 103 3PX 0.00000 0.00000 -0.00407 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00075 0.00000 105 3PZ -0.00191 -0.00351 0.00000 0.00000 -0.00127 106 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00002 107 4YY -0.00001 -0.00015 0.00000 0.00000 -0.00022 108 4ZZ 0.00025 0.00046 0.00000 0.00000 0.00077 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00021 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00000 112 11 C 1S 0.00000 0.00005 0.00000 0.00002 0.00007 113 2S -0.00002 -0.00079 0.00000 -0.00026 -0.00087 114 2PX 0.00000 -0.00001 -0.00157 -0.00001 -0.00001 115 2PY -0.00005 -0.00041 -0.00001 0.00026 -0.00103 116 2PZ -0.00004 -0.00112 0.00000 -0.00074 0.00019 117 3S -0.00201 -0.00611 -0.00001 -0.00075 -0.00446 118 3PX 0.00000 -0.00003 -0.00833 -0.00003 -0.00002 119 3PY -0.00078 -0.00214 0.00000 0.00000 -0.00150 120 3PZ -0.00095 -0.00431 0.00000 -0.00120 0.00037 121 4XX 0.00000 0.00001 0.00000 0.00000 0.00001 122 4YY 0.00000 0.00001 0.00000 0.00004 -0.00005 123 4ZZ 0.00000 0.00003 0.00000 -0.00007 0.00009 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00002 127 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 128 2S 0.00000 0.00018 0.00000 0.00004 0.00016 129 13 H 1S 0.00000 0.00009 0.00000 0.00004 0.00017 130 2S 0.00054 0.00131 0.00000 0.00041 0.00213 131 14 H 1S -0.00023 -0.00404 0.00000 -0.00069 -0.00127 132 2S -0.00308 -0.01367 -0.00001 -0.00581 -0.00439 133 15 H 1S 0.07605 0.03648 0.00004 0.01054 0.03358 134 2S 0.05024 0.02014 0.00003 0.00897 0.03132 135 16 H 1S -0.00015 -0.00385 0.00000 -0.00185 0.00003 136 2S -0.00235 -0.01303 -0.00001 -0.00937 -0.00129 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00001 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00001 0.00000 0.00002 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00003 0.00000 0.00006 0.00000 143 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 -0.00010 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 153 2S 0.00000 0.00009 0.00001 0.00016 0.00002 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00003 0.00000 -0.00003 0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4XX 0.00094 77 4YY 0.00007 0.00105 78 4ZZ 0.00000 -0.00022 0.00142 79 4XY 0.00000 0.00000 0.00000 0.00072 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00037 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 -0.00012 0.00000 0.00000 83 2S -0.00035 -0.00034 0.00170 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00069 0.00154 85 2PY -0.00025 -0.00038 0.00243 0.00000 0.00000 86 2PZ -0.00052 -0.00044 -0.00101 0.00000 0.00000 87 3S -0.00053 -0.00021 0.00113 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00054 0.00105 89 3PY -0.00021 -0.00042 0.00041 0.00000 0.00000 90 3PZ -0.00032 -0.00047 -0.00017 0.00000 0.00000 91 4XX 0.00002 0.00000 -0.00003 0.00000 0.00000 92 4YY 0.00000 0.00004 -0.00021 0.00000 0.00000 93 4ZZ -0.00003 -0.00014 0.00015 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00004 95 4XZ 0.00000 0.00000 0.00000 -0.00006 -0.00001 96 4YZ -0.00003 0.00000 -0.00013 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00005 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 -0.00001 0.00025 0.00000 0.00000 102 3S -0.00001 -0.00015 0.00046 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00021 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ -0.00002 -0.00022 0.00077 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00002 0.00002 0.00003 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00002 -0.00001 119 3PY 0.00001 0.00004 -0.00006 0.00000 0.00000 120 3PZ 0.00001 -0.00006 0.00015 0.00000 0.00000 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 131 14 H 1S 0.00000 0.00008 -0.00003 0.00000 0.00000 132 2S 0.00009 0.00092 -0.00063 0.00000 0.00000 133 15 H 1S -0.00073 -0.00091 0.00392 0.00000 0.00001 134 2S -0.00080 -0.00155 0.00412 0.00000 0.00000 135 16 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 136 2S 0.00008 -0.00019 0.00021 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4YZ 0.00151 82 9 C 1S -0.00015 2.05220 83 2S 0.00165 -0.01352 0.32509 84 2PX 0.00000 0.00000 0.00000 0.34745 85 2PY -0.00004 0.00000 0.00000 0.00000 0.41662 86 2PZ 0.00219 0.00000 0.00000 0.00000 0.00000 87 3S 0.00077 -0.03050 0.20343 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.13865 0.00000 89 3PY 0.00005 0.00000 0.00000 0.00000 0.06391 90 3PZ 0.00013 0.00000 0.00000 0.00000 0.00000 91 4XX -0.00003 -0.00090 -0.01125 0.00000 0.00000 92 4YY 0.00002 -0.00165 0.00237 0.00000 0.00000 93 4ZZ -0.00015 -0.00129 -0.00317 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00004 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 -0.00053 0.00000 -0.00073 98 2S 0.00000 -0.00053 0.01075 0.00002 0.01045 99 2PX 0.00000 0.00000 0.00002 0.02094 0.00005 100 2PY 0.00000 -0.00072 0.01133 0.00006 0.00059 101 2PZ 0.00000 -0.00206 0.03061 0.00004 0.02582 102 3S 0.00000 0.00023 0.00903 -0.00001 0.01323 103 3PX 0.00000 0.00000 0.00000 0.03131 0.00003 104 3PY -0.00009 -0.00054 0.00421 0.00004 -0.00003 105 3PZ 0.00000 -0.00085 0.01688 0.00001 0.00790 106 4XX 0.00000 0.00000 -0.00035 0.00000 -0.00025 107 4YY 0.00000 0.00000 -0.00034 0.00000 -0.00038 108 4ZZ 0.00000 -0.00012 0.00170 0.00000 0.00243 109 4XY 0.00000 0.00000 0.00000 0.00069 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00154 0.00000 111 4YZ 0.00000 -0.00015 0.00165 0.00000 -0.00004 112 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 -0.00008 0.00000 -0.00023 114 2PX 0.00000 0.00000 0.00000 -0.00007 0.00000 115 2PY 0.00000 0.00000 -0.00030 0.00000 -0.00057 116 2PZ 0.00000 0.00000 -0.00006 0.00000 -0.00008 117 3S -0.00001 -0.00005 -0.00030 0.00001 -0.00367 118 3PX 0.00000 0.00000 0.00000 -0.00200 -0.00003 119 3PY 0.00002 0.00006 -0.00206 0.00001 -0.00527 120 3PZ -0.00001 -0.00010 0.00070 0.00001 0.00147 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00000 0.00001 0.00000 0.00004 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 124 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00002 0.00000 0.00007 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00014 0.00000 0.00024 129 13 H 1S 0.00000 0.00000 -0.00019 0.00000 -0.00001 130 2S 0.00000 0.00022 -0.00302 0.00000 -0.00001 131 14 H 1S 0.00005 -0.00203 0.03172 0.00021 0.09857 132 2S 0.00010 -0.00142 0.01356 0.00013 0.06519 133 15 H 1S 0.00336 0.00000 -0.00019 0.00000 -0.00001 134 2S 0.00074 0.00022 -0.00302 0.00000 -0.00001 135 16 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 136 2S 0.00040 0.00000 0.00014 0.00000 0.00024 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2PZ 0.41543 87 3S 0.00000 0.21900 88 3PX 0.00000 0.00000 0.17377 89 3PY 0.00000 0.00000 0.00000 0.03545 90 3PZ 0.07570 0.00000 0.00000 0.00000 0.04912 91 4XX 0.00000 -0.00699 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00357 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00328 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S -0.00206 0.00027 0.00000 -0.00011 -0.00111 98 2S 0.03199 0.00774 0.00001 0.00600 0.01374 99 2PX 0.00004 0.00001 0.03131 0.00003 0.00001 100 2PY 0.02735 0.00558 0.00003 0.00064 0.01283 101 2PZ 0.04780 0.02647 0.00001 0.00535 0.00548 102 3S 0.02104 -0.00361 -0.00005 0.00847 0.00694 103 3PX 0.00002 0.00000 0.05083 0.00003 0.00000 104 3PY 0.01345 0.00053 0.00005 0.00271 0.00803 105 3PZ 0.00374 0.01526 -0.00001 0.00222 -0.00093 106 4XX -0.00052 -0.00053 0.00000 -0.00021 -0.00032 107 4YY -0.00044 -0.00021 0.00000 -0.00042 -0.00047 108 4ZZ -0.00101 0.00113 0.00000 0.00041 -0.00017 109 4XY 0.00000 0.00000 0.00054 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00105 0.00000 0.00000 111 4YZ 0.00219 0.00077 0.00000 0.00005 0.00013 112 11 C 1S 0.00000 -0.00004 0.00000 -0.00010 0.00006 113 2S -0.00012 -0.00034 0.00000 -0.00013 -0.00112 114 2PX 0.00000 0.00000 -0.00180 0.00001 -0.00001 115 2PY -0.00028 -0.00169 -0.00002 0.00089 -0.00324 116 2PZ -0.00006 -0.00177 0.00000 -0.00094 -0.00035 117 3S 0.00113 0.00218 0.00005 -0.00345 0.00093 118 3PX 0.00000 0.00002 -0.00940 -0.00001 -0.00002 119 3PY -0.00107 -0.00373 0.00004 -0.00222 -0.00316 120 3PZ 0.00038 -0.00086 0.00003 0.00001 -0.00007 121 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 122 4YY 0.00003 0.00005 0.00000 0.00017 0.00002 123 4ZZ 0.00000 0.00002 0.00000 -0.00007 0.00010 124 4XY 0.00000 0.00000 0.00023 0.00000 0.00000 125 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 126 4YZ 0.00004 0.00018 0.00000 0.00012 0.00005 127 12 H 1S 0.00000 0.00010 0.00000 0.00005 0.00020 128 2S 0.00027 0.00135 0.00001 0.00057 0.00201 129 13 H 1S -0.00074 -0.00352 0.00000 -0.00007 -0.00248 130 2S -0.01105 -0.01176 0.00000 -0.00016 -0.01129 131 14 H 1S 0.00000 0.03986 0.00009 0.04120 0.00000 132 2S 0.00000 0.02595 0.00008 0.03746 0.00000 133 15 H 1S -0.00074 -0.00352 0.00000 -0.00007 -0.00248 134 2S -0.01105 -0.01176 0.00000 -0.00016 -0.01129 135 16 H 1S 0.00000 0.00010 0.00000 0.00005 0.00020 136 2S 0.00027 0.00135 0.00001 0.00057 0.00201 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4XX 0.00091 92 4YY -0.00004 0.00183 93 4ZZ 0.00011 -0.00032 0.00124 94 4XY 0.00000 0.00000 0.00000 0.00025 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00000 0.00001 -0.00013 0.00000 0.00000 98 2S -0.00035 -0.00032 0.00168 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00050 0.00145 100 2PY -0.00017 -0.00037 0.00196 0.00000 0.00000 101 2PZ -0.00062 -0.00006 -0.00107 0.00000 0.00000 102 3S -0.00058 -0.00136 0.00240 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00030 0.00101 104 3PY -0.00008 -0.00052 0.00081 0.00000 0.00000 105 3PZ -0.00051 -0.00031 -0.00041 0.00000 0.00000 106 4XX 0.00002 0.00000 -0.00003 0.00000 0.00000 107 4YY 0.00000 0.00004 -0.00014 0.00000 0.00000 108 4ZZ -0.00003 -0.00021 0.00015 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 -0.00006 110 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00001 111 4YZ -0.00003 0.00002 -0.00015 0.00000 0.00000 112 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00003 -0.00001 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00001 0.00001 115 2PY 0.00000 0.00012 -0.00002 0.00000 0.00000 116 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 117 3S 0.00000 0.00027 -0.00014 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00005 0.00015 119 3PY 0.00001 0.00055 -0.00020 0.00000 0.00000 120 3PZ -0.00002 -0.00014 0.00004 0.00000 0.00000 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 -0.00001 0.00012 0.00000 0.00000 130 2S 0.00008 -0.00035 0.00079 0.00000 0.00000 131 14 H 1S -0.00072 0.00744 -0.00125 0.00003 0.00000 132 2S -0.00080 0.00667 -0.00342 0.00001 0.00000 133 15 H 1S 0.00000 -0.00001 0.00012 0.00000 0.00000 134 2S 0.00008 -0.00035 0.00079 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4YZ 0.00108 97 10 C 1S -0.00015 2.05275 98 2S 0.00173 -0.01393 0.32989 99 2PX 0.00000 0.00000 0.00000 0.32621 100 2PY -0.00003 0.00000 0.00000 0.00000 0.42033 101 2PZ 0.00255 0.00000 0.00000 0.00000 0.00000 102 3S 0.00060 -0.03119 0.21073 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.12498 0.00000 104 3PY -0.00010 0.00000 0.00000 0.00000 0.07343 105 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 106 4XX -0.00003 -0.00088 -0.01152 0.00000 0.00000 107 4YY 0.00000 -0.00138 -0.00177 0.00000 0.00000 108 4ZZ -0.00013 -0.00155 0.00085 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00004 0.00000 0.00000 0.00000 0.00000 112 11 C 1S 0.00000 0.00000 -0.00055 -0.00001 -0.00285 113 2S 0.00001 -0.00055 0.01129 0.00008 0.04351 114 2PX 0.00000 -0.00001 0.00008 0.02167 0.00043 115 2PY 0.00007 -0.00280 0.04185 0.00045 0.09910 116 2PZ 0.00001 0.00000 0.00001 0.00000 0.00002 117 3S 0.00012 0.00056 0.00566 0.00006 0.02413 118 3PX 0.00000 0.00000 0.00004 0.03244 0.00020 119 3PY 0.00011 -0.00134 0.02028 0.00015 0.01701 120 3PZ 0.00003 0.00000 0.00001 0.00000 -0.00011 121 4XX 0.00000 0.00000 -0.00034 0.00000 -0.00074 122 4YY 0.00000 -0.00026 0.00347 0.00003 0.00163 123 4ZZ 0.00000 0.00000 -0.00058 0.00000 -0.00144 124 4XY 0.00000 0.00000 0.00001 0.00189 0.00003 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 127 12 H 1S 0.00000 0.00000 -0.00021 0.00000 -0.00061 128 2S 0.00000 0.00023 -0.00325 -0.00001 -0.00861 129 13 H 1S -0.00001 -0.00199 0.03138 0.00008 0.02346 130 2S -0.00006 -0.00132 0.01298 0.00005 0.01499 131 14 H 1S 0.00000 0.00000 -0.00019 0.00000 -0.00049 132 2S 0.00000 0.00022 -0.00313 -0.00001 -0.00754 133 15 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 134 2S -0.00006 0.00000 0.00017 0.00000 0.00003 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 2PZ 0.42402 102 3S 0.00000 0.23149 103 3PX 0.00000 0.00000 0.14887 104 3PY 0.00000 0.00000 0.00000 0.04678 105 3PZ 0.06920 0.00000 0.00000 0.00000 0.03939 106 4XX 0.00000 -0.00730 0.00000 0.00000 0.00000 107 4YY 0.00000 -0.00160 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00168 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 C 1S 0.00000 0.00004 0.00000 -0.00172 0.00000 113 2S 0.00000 0.01075 0.00004 0.02406 -0.00001 114 2PX 0.00000 -0.00004 0.03212 0.00008 0.00000 115 2PY 0.00001 0.03452 0.00020 0.01653 0.00003 116 2PZ 0.00170 0.00006 0.00000 -0.00001 0.00512 117 3S -0.00008 -0.00706 0.00004 0.00937 -0.00006 118 3PX 0.00000 -0.00019 0.05191 0.00001 0.00000 119 3PY 0.00006 0.01454 0.00011 0.00188 0.00003 120 3PZ 0.00891 0.00004 0.00000 -0.00007 0.00808 121 4XX 0.00000 -0.00060 -0.00001 -0.00061 0.00000 122 4YY 0.00000 0.00346 0.00002 0.00056 0.00000 123 4ZZ 0.00000 -0.00187 0.00000 -0.00162 0.00000 124 4XY 0.00000 0.00001 0.00128 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00215 0.00000 0.00000 0.00000 0.00048 127 12 H 1S -0.00015 -0.00385 0.00000 -0.00185 0.00003 128 2S -0.00235 -0.01303 -0.00001 -0.00937 -0.00129 129 13 H 1S 0.07605 0.03648 0.00004 0.01054 0.03358 130 2S 0.05024 0.02014 0.00003 0.00897 0.03132 131 14 H 1S -0.00023 -0.00404 0.00000 -0.00069 -0.00127 132 2S -0.00308 -0.01367 -0.00001 -0.00581 -0.00439 133 15 H 1S 0.00000 0.00009 0.00000 0.00004 0.00017 134 2S 0.00054 0.00131 0.00000 0.00041 0.00213 135 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 136 2S 0.00000 0.00018 0.00000 0.00004 0.00016 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00001 0.00000 -0.00002 0.00000 143 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 3PY 0.00000 -0.00002 0.00000 -0.00003 0.00000 145 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4XX 0.00094 107 4YY 0.00007 0.00105 108 4ZZ 0.00000 -0.00022 0.00142 109 4XY 0.00000 0.00000 0.00000 0.00072 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00037 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 C 1S 0.00000 -0.00027 0.00000 0.00000 0.00000 113 2S -0.00035 0.00357 -0.00061 0.00001 0.00000 114 2PX 0.00000 0.00003 0.00000 0.00230 0.00000 115 2PY -0.00083 0.00248 -0.00152 0.00004 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00044 0.00344 -0.00188 0.00000 0.00000 118 3PX -0.00001 0.00002 0.00000 0.00172 0.00000 119 3PY -0.00061 0.00088 -0.00169 0.00000 0.00000 120 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 121 4XX 0.00002 -0.00006 0.00001 0.00000 0.00000 122 4YY -0.00007 -0.00002 -0.00001 0.00000 0.00000 123 4ZZ 0.00001 -0.00002 0.00003 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 -0.00002 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 128 2S 0.00008 -0.00019 0.00021 0.00000 0.00000 129 13 H 1S -0.00073 -0.00091 0.00392 0.00000 0.00001 130 2S -0.00080 -0.00155 0.00412 0.00000 0.00000 131 14 H 1S 0.00000 0.00008 -0.00003 0.00000 0.00000 132 2S 0.00009 0.00092 -0.00063 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 4YZ 0.00151 112 11 C 1S 0.00000 2.05212 113 2S 0.00000 -0.01335 0.32263 114 2PX 0.00000 0.00000 0.00000 0.35757 115 2PY -0.00001 0.00000 0.00000 0.00000 0.41819 116 2PZ 0.00210 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.03156 0.21027 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.14825 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.07744 120 3PZ 0.00046 0.00000 0.00000 0.00000 0.00000 121 4XX 0.00000 -0.00089 -0.01132 0.00000 0.00000 122 4YY 0.00000 -0.00143 -0.00091 0.00000 0.00000 123 4ZZ 0.00000 -0.00156 0.00081 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ -0.00035 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00009 -0.00203 0.03145 0.00001 0.02279 128 2S 0.00040 -0.00120 0.01129 0.00000 0.01472 129 13 H 1S 0.00336 0.00000 -0.00022 0.00000 -0.00060 130 2S 0.00074 0.00025 -0.00360 -0.00002 -0.00809 131 14 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 132 2S 0.00010 0.00000 0.00014 0.00000 0.00048 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00013 0.00000 0.00004 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00002 0.00000 0.00005 143 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 144 3PY 0.00000 0.00000 0.00003 0.00000 0.00004 145 3PZ 0.00000 0.00000 0.00004 0.00000 0.00011 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00001 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 2PZ 0.40926 117 3S 0.00000 0.26633 118 3PX 0.00000 0.00000 0.19314 119 3PY 0.00000 0.00000 0.00000 0.05965 120 3PZ 0.07531 0.00000 0.00000 0.00000 0.05953 121 4XX 0.00000 -0.00739 0.00000 0.00000 0.00000 122 4YY 0.00000 -0.00140 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00202 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.07733 0.03886 0.00001 0.01001 0.03193 128 2S 0.05021 0.02147 -0.00001 0.00797 0.02708 129 13 H 1S -0.00013 -0.00397 0.00000 -0.00130 -0.00003 130 2S -0.00197 -0.01311 -0.00002 -0.00747 -0.00131 131 14 H 1S 0.00000 0.00010 0.00000 0.00028 -0.00004 132 2S 0.00002 0.00128 0.00001 0.00296 -0.00039 133 15 H 1S 0.00000 0.00001 0.00000 0.00001 0.00001 134 2S 0.00001 0.00029 0.00000 0.00016 0.00040 135 16 H 1S 0.00000 0.00010 0.00000 0.00003 0.00022 136 2S 0.00048 0.00166 0.00000 0.00035 0.00277 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00002 0.00000 0.00002 0.00004 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00007 0.00000 0.00006 0.00009 141 2PZ 0.00000 0.00008 0.00000 0.00014 0.00011 142 3S 0.00006 0.00038 -0.00001 0.00036 0.00061 143 3PX 0.00000 0.00000 -0.00021 0.00001 0.00001 144 3PY 0.00004 0.00066 -0.00001 0.00019 0.00050 145 3PZ 0.00008 0.00077 -0.00001 0.00098 0.00070 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00009 0.00009 -0.00008 -0.00015 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00001 0.00027 -0.00010 -0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00006 0.00000 -0.00004 -0.00005 121 122 123 124 125 121 4XX 0.00093 122 4YY 0.00006 0.00084 123 4ZZ -0.00001 -0.00016 0.00130 124 4XY 0.00000 0.00000 0.00000 0.00056 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00033 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S -0.00073 -0.00073 0.00382 0.00000 0.00000 128 2S -0.00073 -0.00136 0.00394 0.00000 0.00000 129 13 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 130 2S 0.00009 -0.00008 0.00017 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4YZ 0.00156 127 12 H 1S 0.00330 0.21872 128 2S 0.00074 0.11546 0.16561 129 13 H 1S 0.00009 -0.00002 -0.00096 0.21809 130 2S 0.00040 -0.00102 -0.00457 0.11559 0.16188 131 14 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00082 132 2S -0.00001 0.00000 -0.00018 -0.00079 -0.00397 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00002 0.00000 -0.00021 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 -0.00017 0.00000 0.00002 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 -0.00003 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 145 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 14 H 1S 0.21728 132 2S 0.11599 0.16350 133 15 H 1S -0.00001 -0.00079 0.21809 134 2S -0.00082 -0.00397 0.11559 0.16188 135 16 H 1S 0.00000 0.00000 -0.00002 -0.00102 0.21872 136 2S 0.00000 -0.00018 -0.00096 -0.00457 0.11546 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 141 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 142 3S 0.00000 0.00000 0.00000 0.00000 -0.00012 143 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00125 145 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00051 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 153 2S 0.00000 0.00000 0.00000 0.00000 -0.00038 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 -0.00019 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00003 136 137 138 139 140 136 2S 0.16561 137 17 C 1S -0.00001 2.04981 138 2S 0.00016 -0.01205 0.30797 139 2PX -0.00001 0.00000 0.00000 0.41782 140 2PY 0.00078 0.00000 0.00000 0.00000 0.40208 141 2PZ -0.00010 0.00000 0.00000 0.00000 0.00000 142 3S 0.00167 -0.03053 0.21724 0.00000 0.00000 143 3PX -0.00002 0.00000 0.00000 0.10659 0.00000 144 3PY 0.00581 0.00000 0.00000 0.00000 0.09866 145 3PZ -0.00091 0.00000 0.00000 0.00000 0.00000 146 4XX -0.00001 -0.00144 -0.00060 0.00000 0.00000 147 4YY -0.00005 -0.00142 -0.00062 0.00000 0.00000 148 4ZZ 0.00000 -0.00134 -0.00189 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00025 -0.00174 0.02895 0.04604 0.00806 153 2S 0.00041 -0.00084 0.01352 0.02871 0.00491 154 19 H 1S 0.00019 -0.00167 0.02777 0.07999 0.00247 155 2S 0.00076 -0.00059 0.01019 0.05064 0.00153 156 20 H 1S -0.00001 -0.00177 0.02897 0.00139 0.09521 157 2S 0.00000 -0.00081 0.01230 0.00093 0.05713 141 142 143 144 145 141 2PZ 0.37176 142 3S 0.00000 0.25349 143 3PX 0.00000 0.00000 0.08878 144 3PY 0.00000 0.00000 0.00000 0.07860 145 3PZ 0.08809 0.00000 0.00000 0.00000 0.06915 146 4XX 0.00000 0.00114 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 148 4ZZ 0.00000 -0.00205 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.04432 0.03688 0.02758 0.00517 0.02959 153 2S 0.02444 0.01922 0.02445 0.00504 0.02435 154 19 H 1S 0.01343 0.03789 0.04943 0.00156 0.00872 155 2S 0.00753 0.01584 0.04279 0.00164 0.00728 156 20 H 1S 0.00351 0.03480 0.00070 0.05932 0.00253 157 2S 0.00232 0.01350 0.00081 0.05393 0.00282 146 147 148 149 150 146 4XX 0.00155 147 4YY -0.00024 0.00187 148 4ZZ -0.00010 -0.00021 0.00145 149 4XY 0.00000 0.00000 0.00000 0.00042 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00238 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S 0.00076 -0.00080 0.00074 0.00037 0.00421 153 2S 0.00023 -0.00162 0.00150 0.00005 0.00106 154 19 H 1S 0.00498 -0.00091 -0.00093 0.00017 0.00249 155 2S 0.00506 -0.00247 -0.00177 0.00000 0.00079 156 20 H 1S -0.00089 0.00705 -0.00112 0.00025 -0.00001 157 2S -0.00237 0.00609 -0.00260 0.00005 0.00000 151 152 153 154 155 151 4YZ 0.00128 152 18 H 1S 0.00068 0.21539 153 2S 0.00012 0.10740 0.14851 154 19 H 1S 0.00010 -0.00053 -0.00876 0.21375 155 2S 0.00002 -0.00930 -0.03387 0.11330 0.17669 156 20 H 1S 0.00056 -0.00041 -0.00545 -0.00046 -0.00686 157 2S 0.00009 -0.00592 -0.01406 -0.00695 -0.01938 156 157 156 20 H 1S 0.21507 157 2S 0.10576 0.13506 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.68362 3 2PX 0.73289 4 2PY 0.70938 5 2PZ 0.66768 6 3S 0.58483 7 3PX 0.35008 8 3PY 0.30704 9 3PZ 0.23881 10 4XX 0.00451 11 4YY 0.00675 12 4ZZ 0.00276 13 4XY 0.00286 14 4XZ 0.01711 15 4YZ 0.00932 16 2 H 1S 0.53043 17 2S 0.30693 18 3 H 1S 0.53123 19 2S 0.31678 20 4 H 1S 0.52773 21 2S 0.32369 22 5 N 1S 1.99155 23 2S 0.75261 24 2PX 1.02212 25 2PY 0.77101 26 2PZ 0.75905 27 3S 0.87613 28 3PX 0.65637 29 3PY 0.33789 30 3PZ 0.29431 31 4XX -0.02580 32 4YY 0.00721 33 4ZZ 0.00442 34 4XY 0.00605 35 4XZ 0.00555 36 4YZ 0.01134 37 6 C 1S 1.99190 38 2S 0.71932 39 2PX 0.57815 40 2PY 0.69272 41 2PZ 0.78668 42 3S 0.37328 43 3PX 0.36845 44 3PY 0.02751 45 3PZ 0.07874 46 4XX -0.02548 47 4YY 0.00777 48 4ZZ 0.00241 49 4XY 0.01492 50 4XZ 0.00626 51 4YZ 0.01515 52 7 C 1S 1.99183 53 2S 0.70245 54 2PX 0.60426 55 2PY 0.75566 56 2PZ 0.73510 57 3S 0.50623 58 3PX 0.47456 59 3PY 0.20967 60 3PZ 0.20544 61 4XX -0.02440 62 4YY 0.00292 63 4ZZ 0.00930 64 4XY 0.00491 65 4XZ 0.00267 66 4YZ 0.01374 67 8 C 1S 1.99190 68 2S 0.71155 69 2PX 0.55923 70 2PY 0.75791 71 2PZ 0.75458 72 3S 0.51989 73 3PX 0.42448 74 3PY 0.19557 75 3PZ 0.21144 76 4XX -0.02462 77 4YY 0.00226 78 4ZZ 0.00970 79 4XY 0.00619 80 4XZ 0.00319 81 4YZ 0.01331 82 9 C 1S 1.99184 83 2S 0.70543 84 2PX 0.59050 85 2PY 0.74400 86 2PZ 0.75459 87 3S 0.50545 88 3PX 0.45086 89 3PY 0.21101 90 3PZ 0.17428 91 4XX -0.02419 92 4YY 0.01488 93 4ZZ -0.00009 94 4XY 0.00208 95 4XZ 0.00578 96 4YZ 0.01078 97 10 C 1S 1.99190 98 2S 0.71155 99 2PX 0.55923 100 2PY 0.75791 101 2PZ 0.75458 102 3S 0.51989 103 3PX 0.42448 104 3PY 0.19557 105 3PZ 0.21144 106 4XX -0.02462 107 4YY 0.00226 108 4ZZ 0.00970 109 4XY 0.00619 110 4XZ 0.00319 111 4YZ 0.01331 112 11 C 1S 1.99183 113 2S 0.70245 114 2PX 0.60426 115 2PY 0.75566 116 2PZ 0.73510 117 3S 0.50623 118 3PX 0.47456 119 3PY 0.20967 120 3PZ 0.20544 121 4XX -0.02440 122 4YY 0.00292 123 4ZZ 0.00930 124 4XY 0.00491 125 4XZ 0.00267 126 4YZ 0.01374 127 12 H 1S 0.53571 128 2S 0.34455 129 13 H 1S 0.53472 130 2S 0.34415 131 14 H 1S 0.53383 132 2S 0.34878 133 15 H 1S 0.53472 134 2S 0.34415 135 16 H 1S 0.53571 136 2S 0.34455 137 17 C 1S 1.99182 138 2S 0.68362 139 2PX 0.73289 140 2PY 0.70938 141 2PZ 0.66768 142 3S 0.58483 143 3PX 0.35008 144 3PY 0.30704 145 3PZ 0.23881 146 4XX 0.00451 147 4YY 0.00675 148 4ZZ 0.00276 149 4XY 0.00286 150 4XZ 0.01711 151 4YZ 0.00932 152 18 H 1S 0.53043 153 2S 0.30693 154 19 H 1S 0.52773 155 2S 0.32369 156 20 H 1S 0.53123 157 2S 0.31678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.966907 0.375935 0.374695 0.363956 0.328193 -0.039667 2 H 0.375935 0.578701 -0.025833 -0.052451 -0.041131 -0.006689 3 H 0.374695 -0.025833 0.561654 -0.033645 -0.032645 0.003493 4 H 0.363956 -0.052451 -0.033645 0.617036 -0.050064 -0.001853 5 N 0.328193 -0.041131 -0.032645 -0.050064 6.902205 0.318955 6 C -0.039667 -0.006689 0.003493 -0.001853 0.318955 4.494364 7 C 0.006004 -0.000231 -0.000148 0.000190 -0.072910 0.520487 8 C -0.000096 0.000003 0.000003 -0.000011 0.005113 -0.007498 9 C 0.000007 -0.000009 0.000000 -0.000011 0.000378 -0.035755 10 C 0.000022 0.000291 -0.000006 -0.000052 0.005113 -0.007498 11 C -0.011555 0.004034 0.000489 0.004937 -0.072910 0.520487 12 H 0.007912 0.000256 0.000018 0.000754 -0.012312 -0.042202 13 H -0.000003 -0.000001 0.000000 -0.000001 -0.000110 0.003663 14 H 0.000000 0.000000 0.000000 0.000000 0.000005 0.000743 15 H 0.000002 0.000000 0.000000 0.000000 -0.000110 0.003663 16 H -0.000032 -0.000004 -0.000004 0.000003 -0.012312 -0.042202 17 C -0.061233 0.004517 -0.007102 0.000993 0.328193 -0.039667 18 H 0.004517 0.000035 0.000380 -0.000441 -0.041131 -0.006689 19 H 0.000993 -0.000441 -0.000256 0.002326 -0.050064 -0.001853 20 H -0.007102 0.000380 0.006913 -0.000256 -0.032645 0.003493 7 8 9 10 11 12 1 C 0.006004 -0.000096 0.000007 0.000022 -0.011555 0.007912 2 H -0.000231 0.000003 -0.000009 0.000291 0.004034 0.000256 3 H -0.000148 0.000003 0.000000 -0.000006 0.000489 0.000018 4 H 0.000190 -0.000011 -0.000011 -0.000052 0.004937 0.000754 5 N -0.072910 0.005113 0.000378 0.005113 -0.072910 -0.012312 6 C 0.520487 -0.007498 -0.035755 -0.007498 0.520487 -0.042202 7 C 5.032292 0.537133 -0.040735 -0.043698 -0.062676 0.005769 8 C 0.537133 4.844922 0.551490 -0.024027 -0.043698 0.000393 9 C -0.040735 0.551490 4.869752 0.551490 -0.040735 0.004913 10 C -0.043698 -0.024027 0.551490 4.844922 0.537133 -0.043698 11 C -0.062676 -0.043698 -0.040735 0.537133 5.032292 0.350157 12 H 0.005769 0.000393 0.004913 -0.043698 0.350157 0.615243 13 H 0.000890 0.004864 -0.043515 0.355180 -0.040883 -0.006567 14 H 0.004821 -0.043753 0.358546 -0.043753 0.004821 -0.000184 15 H -0.040883 0.355180 -0.043515 0.004864 0.000890 0.000016 16 H 0.350157 -0.043698 0.004913 0.000393 0.005769 -0.000174 17 C -0.011555 0.000022 0.000007 -0.000096 0.006004 -0.000032 18 H 0.004034 0.000291 -0.000009 0.000003 -0.000231 -0.000004 19 H 0.004937 -0.000052 -0.000011 -0.000011 0.000190 0.000003 20 H 0.000489 -0.000006 0.000000 0.000003 -0.000148 -0.000004 13 14 15 16 17 18 1 C -0.000003 0.000000 0.000002 -0.000032 -0.061233 0.004517 2 H -0.000001 0.000000 0.000000 -0.000004 0.004517 0.000035 3 H 0.000000 0.000000 0.000000 -0.000004 -0.007102 0.000380 4 H -0.000001 0.000000 0.000000 0.000003 0.000993 -0.000441 5 N -0.000110 0.000005 -0.000110 -0.012312 0.328193 -0.041131 6 C 0.003663 0.000743 0.003663 -0.042202 -0.039667 -0.006689 7 C 0.000890 0.004821 -0.040883 0.350157 -0.011555 0.004034 8 C 0.004864 -0.043753 0.355180 -0.043698 0.000022 0.000291 9 C -0.043515 0.358546 -0.043515 0.004913 0.000007 -0.000009 10 C 0.355180 -0.043753 0.004864 0.000393 -0.000096 0.000003 11 C -0.040883 0.004821 0.000890 0.005769 0.006004 -0.000231 12 H -0.006567 -0.000184 0.000016 -0.000174 -0.000032 -0.000004 13 H 0.611151 -0.005602 -0.000212 0.000016 0.000002 0.000000 14 H -0.005602 0.612753 -0.005602 -0.000184 0.000000 0.000000 15 H -0.000212 -0.005602 0.611151 -0.006567 -0.000003 -0.000001 16 H 0.000016 -0.000184 -0.006567 0.615243 0.007912 0.000256 17 C 0.000002 0.000000 -0.000003 0.007912 4.966907 0.375935 18 H 0.000000 0.000000 -0.000001 0.000256 0.375935 0.578701 19 H 0.000000 0.000000 -0.000001 0.000754 0.363956 -0.052451 20 H 0.000000 0.000000 0.000000 0.000018 0.374695 -0.025833 19 20 1 C 0.000993 -0.007102 2 H -0.000441 0.000380 3 H -0.000256 0.006913 4 H 0.002326 -0.000256 5 N -0.050064 -0.032645 6 C -0.001853 0.003493 7 C 0.004937 0.000489 8 C -0.000052 -0.000006 9 C -0.000011 0.000000 10 C -0.000011 0.000003 11 C 0.000190 -0.000148 12 H 0.000003 -0.000004 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H -0.000001 0.000000 16 H 0.000754 0.000018 17 C 0.363956 0.374695 18 H -0.052451 -0.025833 19 H 0.617036 -0.033645 20 H -0.033645 0.561654 Mulliken charges: 1 1 C -0.309454 2 H 0.162637 3 H 0.151993 4 H 0.148589 5 N -0.469811 6 C 0.362225 7 C -0.194365 8 C -0.136574 9 C -0.137197 10 C -0.136574 11 C -0.194365 12 H 0.119743 13 H 0.121128 14 H 0.117390 15 H 0.121128 16 H 0.119743 17 C -0.309454 18 H 0.162637 19 H 0.148589 20 H 0.151993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.153764 5 N -0.469811 6 C 0.362225 7 C -0.074622 8 C -0.015445 9 C -0.019807 10 C -0.015445 11 C -0.074622 17 C 0.153764 Electronic spatial extent (au): = 1291.4234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2311 Y= 1.8414 Z= 0.0000 Tot= 1.8559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2860 YY= -48.1438 ZZ= -49.7644 XY= -0.0838 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2212 YY= 3.9209 ZZ= 2.3003 XY= -0.0838 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2852 YYY= 11.7302 ZZZ= 0.0000 XYY= -0.7711 XXY= 5.9857 XXZ= 0.0000 XZZ= 0.9729 YZZ= 1.6010 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.2333 YYYY= -1119.1282 ZZZZ= -456.4822 XXXY= -7.2935 XXXZ= 0.0000 YYYX= 0.1210 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -229.0804 XXZZ= -95.7232 YYZZ= -264.3683 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4535 N-N= 4.284238919456D+02 E-N=-1.704809970255D+03 KE= 3.625965860211D+02 Symmetry A' KE= 2.406869595397D+02 Symmetry A" KE= 1.219096264814D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.346919 21.957787 2 O -10.218141 15.883295 3 O -10.214308 15.884011 4 O -10.214297 15.882502 5 O -10.176999 15.879899 6 O -10.176984 15.879644 7 O -10.172161 15.880221 8 O -10.172160 15.881212 9 O -10.167462 15.880824 10 O -0.939938 1.792243 11 O -0.829362 1.514683 12 O -0.738295 1.483361 13 O -0.734671 1.609614 14 O -0.714208 1.520569 15 O -0.651850 1.538647 16 O -0.589651 1.450075 17 O -0.566800 1.492379 18 O -0.521310 1.075390 19 O -0.471086 1.369322 20 O -0.467129 1.293795 21 O -0.459412 1.019803 22 O -0.439982 1.188611 23 O -0.412185 1.269842 24 O -0.410168 1.284766 25 O -0.402312 1.187091 26 O -0.390895 1.291533 27 O -0.377506 1.200299 28 O -0.353853 1.017174 29 O -0.345148 1.411219 30 O -0.325364 1.426683 31 O -0.275783 1.269342 32 O -0.236281 1.118930 33 O -0.184351 1.463528 34 V 0.013418 1.340655 35 V 0.026863 1.458948 36 V 0.087249 0.976550 37 V 0.109468 1.078426 38 V 0.120955 0.996780 39 V 0.128604 1.025617 40 V 0.156444 1.145123 41 V 0.160760 1.329730 42 V 0.166600 1.331485 43 V 0.172600 1.057146 44 V 0.181799 1.128973 45 V 0.185890 1.522850 46 V 0.189241 1.481052 47 V 0.206549 1.184462 48 V 0.226683 1.247401 49 V 0.253435 1.442807 50 V 0.285815 1.950739 51 V 0.320144 1.592676 52 V 0.329643 1.644028 53 V 0.350750 1.658099 54 V 0.376504 1.958441 55 V 0.468881 1.647917 56 V 0.497516 1.820022 57 V 0.523479 2.325152 58 V 0.534722 2.290336 59 V 0.540349 1.902961 60 V 0.544265 1.998562 61 V 0.570192 1.757100 62 V 0.593092 2.585960 63 V 0.595959 2.537594 64 V 0.603672 2.049220 65 V 0.613013 2.182593 66 V 0.622766 2.143251 67 V 0.628743 1.981760 68 V 0.631765 2.138202 69 V 0.640868 1.954792 70 V 0.690703 2.221797 71 V 0.697220 2.418092 72 V 0.719196 2.210210 73 V 0.745703 2.200531 74 V 0.766896 2.249345 75 V 0.812819 2.497068 76 V 0.822457 2.875754 77 V 0.840287 2.699524 78 V 0.847320 2.746971 79 V 0.850743 2.717602 80 V 0.858923 2.628073 81 V 0.862253 2.537668 82 V 0.878151 2.597465 83 V 0.912797 2.340066 84 V 0.925853 2.644207 85 V 0.945418 2.544973 86 V 0.950661 2.536662 87 V 0.964854 2.610459 88 V 0.976613 2.555704 89 V 0.979063 2.650987 90 V 1.029619 2.341220 91 V 1.053670 2.516061 92 V 1.061979 2.486067 93 V 1.103973 2.241333 94 V 1.124526 2.225001 95 V 1.200120 2.374859 96 V 1.204720 2.560807 97 V 1.247870 2.365753 98 V 1.268596 2.629271 99 V 1.319290 2.522037 100 V 1.354665 2.520440 101 V 1.384899 2.467323 102 V 1.438717 2.532729 103 V 1.456540 2.587800 104 V 1.484090 2.578866 105 V 1.502743 2.669064 106 V 1.505407 2.669092 107 V 1.531568 2.692803 108 V 1.591743 2.665034 109 V 1.595784 2.814379 110 V 1.794961 3.002815 111 V 1.794964 3.166872 112 V 1.843365 3.308462 113 V 1.876522 3.065664 114 V 1.899968 3.111787 115 V 1.929921 3.311734 116 V 1.950635 3.198284 117 V 1.956266 3.476688 118 V 1.967721 3.715517 119 V 2.002738 3.531121 120 V 2.047122 3.595272 121 V 2.071208 3.595277 122 V 2.103151 3.446386 123 V 2.148643 3.510277 124 V 2.152045 3.585126 125 V 2.154613 3.546041 126 V 2.162821 3.391986 127 V 2.205495 3.600943 128 V 2.210318 3.479582 129 V 2.262769 3.584885 130 V 2.277703 3.609948 131 V 2.301262 3.647088 132 V 2.321989 3.597484 133 V 2.332737 3.590872 134 V 2.419622 3.782058 135 V 2.499427 3.982766 136 V 2.580417 4.134998 137 V 2.585869 4.123409 138 V 2.601931 4.094437 139 V 2.612324 4.186659 140 V 2.657247 4.253875 141 V 2.681428 4.007904 142 V 2.752903 4.428856 143 V 2.771435 4.567737 144 V 2.808804 4.541636 145 V 2.906049 4.721774 146 V 2.933028 4.664410 147 V 3.191028 5.043926 148 V 3.426561 5.246999 149 V 4.053969 10.391778 150 V 4.100397 10.191343 151 V 4.130768 10.193349 152 V 4.165105 10.240055 153 V 4.267498 10.244264 154 V 4.326131 10.376389 155 V 4.345593 10.154388 156 V 4.432483 10.236598 157 V 4.726002 10.409518 Total kinetic energy from orbitals= 3.625965860211D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/151902/Gau-26472.EIn" output file "/scratch/webmo-13362/151902/Gau-26472.EOu" message file "/scratch/webmo-13362/151902/Gau-26472.EMs" fchk file "/scratch/webmo-13362/151902/Gau-26472.EFC" mat. el file "/scratch/webmo-13362/151902/Gau-26472.EUF" Writing Wrt12E file "/scratch/webmo-13362/151902/Gau-26472.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 12403 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C8H11N dimethylaniline NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.21428 2 C 1 s Val( 2s) 1.08319 -0.18863 3 C 1 s Ryd( 3s) 0.00077 1.22343 4 C 1 s Ryd( 4s) 0.00003 4.24089 5 C 1 px Val( 2p) 1.23194 -0.09210 6 C 1 px Ryd( 3p) 0.00090 0.62775 7 C 1 py Val( 2p) 1.14784 -0.08430 8 C 1 py Ryd( 3p) 0.00243 0.75278 9 C 1 pz Val( 2p) 0.98960 -0.05627 10 C 1 pz Ryd( 3p) 0.00183 0.55821 11 C 1 dxy Ryd( 3d) 0.00041 1.85419 12 C 1 dxz Ryd( 3d) 0.00190 2.12049 13 C 1 dyz Ryd( 3d) 0.00095 2.09522 14 C 1 dx2y2 Ryd( 3d) 0.00154 2.17985 15 C 1 dz2 Ryd( 3d) 0.00087 2.09597 16 H 2 s Val( 1s) 0.77185 0.08910 17 H 2 s Ryd( 2s) 0.00143 0.68876 18 H 3 s Val( 1s) 0.76835 0.08756 19 H 3 s Ryd( 2s) 0.00063 0.65791 20 H 4 s Val( 1s) 0.78557 0.08146 21 H 4 s Ryd( 2s) 0.00269 0.66251 22 N 5 s Cor( 1s) 2.00000 -14.34688 23 N 5 s Val( 2s) 1.18435 -0.37743 24 N 5 s Ryd( 3s) 0.00061 1.94634 25 N 5 s Ryd( 4s) 0.00001 3.75562 26 N 5 px Val( 2p) 1.72929 -0.22033 27 N 5 px Ryd( 3p) 0.00455 0.91836 28 N 5 py Val( 2p) 1.27227 -0.17628 29 N 5 py Ryd( 3p) 0.00106 1.10905 30 N 5 pz Val( 2p) 1.25717 -0.18092 31 N 5 pz Ryd( 3p) 0.00147 1.37791 32 N 5 dxy Ryd( 3d) 0.00058 1.95644 33 N 5 dxz Ryd( 3d) 0.00052 1.97705 34 N 5 dyz Ryd( 3d) 0.00067 2.37842 35 N 5 dx2y2 Ryd( 3d) 0.00117 2.34180 36 N 5 dz2 Ryd( 3d) 0.00087 2.30902 37 C 6 s Cor( 1s) 2.00000 -10.21811 38 C 6 s Val( 2s) 0.83144 -0.03247 39 C 6 s Ryd( 3s) 0.00089 1.03485 40 C 6 s Ryd( 4s) 0.00008 4.19526 41 C 6 px Val( 2p) 0.97960 -0.08875 42 C 6 px Ryd( 3p) 0.00114 0.68995 43 C 6 py Val( 2p) 0.89809 0.03552 44 C 6 py Ryd( 3p) 0.00396 1.08669 45 C 6 pz Val( 2p) 1.10150 -0.00389 46 C 6 pz Ryd( 3p) 0.00567 1.06042 47 C 6 dxy Ryd( 3d) 0.00157 1.99126 48 C 6 dxz Ryd( 3d) 0.00060 1.93883 49 C 6 dyz Ryd( 3d) 0.00085 2.53028 50 C 6 dx2y2 Ryd( 3d) 0.00080 2.38705 51 C 6 dz2 Ryd( 3d) 0.00086 2.41210 52 C 7 s Cor( 1s) 2.00000 -10.17216 53 C 7 s Val( 2s) 0.94877 -0.06913 54 C 7 s Ryd( 3s) 0.00055 1.22577 55 C 7 s Ryd( 4s) 0.00007 4.12697 56 C 7 px Val( 2p) 1.07766 -0.09105 57 C 7 px Ryd( 3p) 0.00112 0.65030 58 C 7 py Val( 2p) 1.10360 -0.00047 59 C 7 py Ryd( 3p) 0.00327 0.91722 60 C 7 pz Val( 2p) 1.15254 -0.01857 61 C 7 pz Ryd( 3p) 0.00414 1.06017 62 C 7 dxy Ryd( 3d) 0.00046 1.92977 63 C 7 dxz Ryd( 3d) 0.00033 1.85508 64 C 7 dyz Ryd( 3d) 0.00101 2.38925 65 C 7 dx2y2 Ryd( 3d) 0.00065 2.36678 66 C 7 dz2 Ryd( 3d) 0.00084 2.35778 67 C 8 s Cor( 1s) 2.00000 -10.17695 68 C 8 s Val( 2s) 0.95881 -0.07074 69 C 8 s Ryd( 3s) 0.00049 1.33626 70 C 8 s Ryd( 4s) 0.00006 3.98646 71 C 8 px Val( 2p) 0.98883 -0.08386 72 C 8 px Ryd( 3p) 0.00062 0.63868 73 C 8 py Val( 2p) 1.09130 0.01129 74 C 8 py Ryd( 3p) 0.00414 0.80769 75 C 8 pz Val( 2p) 1.16615 -0.01766 76 C 8 pz Ryd( 3p) 0.00497 1.04423 77 C 8 dxy Ryd( 3d) 0.00061 1.93581 78 C 8 dxz Ryd( 3d) 0.00039 1.85141 79 C 8 dyz Ryd( 3d) 0.00096 2.38012 80 C 8 dx2y2 Ryd( 3d) 0.00068 2.34920 81 C 8 dz2 Ryd( 3d) 0.00092 2.31242 82 C 9 s Cor( 1s) 2.00000 -10.16746 83 C 9 s Val( 2s) 0.95982 -0.06834 84 C 9 s Ryd( 3s) 0.00040 1.31586 85 C 9 s Ryd( 4s) 0.00005 4.00756 86 C 9 px Val( 2p) 1.05090 -0.08260 87 C 9 px Ryd( 3p) 0.00127 0.64232 88 C 9 py Val( 2p) 1.19553 -0.02448 89 C 9 py Ryd( 3p) 0.00496 1.12815 90 C 9 pz Val( 2p) 1.05848 0.02291 91 C 9 pz Ryd( 3p) 0.00372 0.70508 92 C 9 dxy Ryd( 3d) 0.00035 1.82663 93 C 9 dxz Ryd( 3d) 0.00049 1.96355 94 C 9 dyz Ryd( 3d) 0.00079 2.40698 95 C 9 dx2y2 Ryd( 3d) 0.00100 2.20694 96 C 9 dz2 Ryd( 3d) 0.00077 2.42128 97 C 10 s Cor( 1s) 2.00000 -10.17695 98 C 10 s Val( 2s) 0.95881 -0.07074 99 C 10 s Ryd( 3s) 0.00049 1.33626 100 C 10 s Ryd( 4s) 0.00006 3.98646 101 C 10 px Val( 2p) 0.98883 -0.08386 102 C 10 px Ryd( 3p) 0.00062 0.63868 103 C 10 py Val( 2p) 1.09130 0.01129 104 C 10 py Ryd( 3p) 0.00414 0.80769 105 C 10 pz Val( 2p) 1.16615 -0.01766 106 C 10 pz Ryd( 3p) 0.00497 1.04423 107 C 10 dxy Ryd( 3d) 0.00061 1.93581 108 C 10 dxz Ryd( 3d) 0.00039 1.85141 109 C 10 dyz Ryd( 3d) 0.00096 2.38012 110 C 10 dx2y2 Ryd( 3d) 0.00068 2.34920 111 C 10 dz2 Ryd( 3d) 0.00092 2.31242 112 C 11 s Cor( 1s) 2.00000 -10.17216 113 C 11 s Val( 2s) 0.94877 -0.06913 114 C 11 s Ryd( 3s) 0.00055 1.22577 115 C 11 s Ryd( 4s) 0.00007 4.12697 116 C 11 px Val( 2p) 1.07766 -0.09105 117 C 11 px Ryd( 3p) 0.00112 0.65030 118 C 11 py Val( 2p) 1.10360 -0.00047 119 C 11 py Ryd( 3p) 0.00327 0.91722 120 C 11 pz Val( 2p) 1.15254 -0.01857 121 C 11 pz Ryd( 3p) 0.00414 1.06017 122 C 11 dxy Ryd( 3d) 0.00046 1.92977 123 C 11 dxz Ryd( 3d) 0.00033 1.85508 124 C 11 dyz Ryd( 3d) 0.00101 2.38925 125 C 11 dx2y2 Ryd( 3d) 0.00065 2.36678 126 C 11 dz2 Ryd( 3d) 0.00084 2.35778 127 H 12 s Val( 1s) 0.76402 0.11230 128 H 12 s Ryd( 2s) 0.00087 0.66799 129 H 13 s Val( 1s) 0.76316 0.11481 130 H 13 s Ryd( 2s) 0.00084 0.59671 131 H 14 s Val( 1s) 0.76401 0.11824 132 H 14 s Ryd( 2s) 0.00077 0.59663 133 H 15 s Val( 1s) 0.76316 0.11481 134 H 15 s Ryd( 2s) 0.00084 0.59671 135 H 16 s Val( 1s) 0.76402 0.11230 136 H 16 s Ryd( 2s) 0.00087 0.66799 137 C 17 s Cor( 1s) 2.00000 -10.21428 138 C 17 s Val( 2s) 1.08319 -0.18863 139 C 17 s Ryd( 3s) 0.00077 1.22343 140 C 17 s Ryd( 4s) 0.00003 4.24089 141 C 17 px Val( 2p) 1.23194 -0.09210 142 C 17 px Ryd( 3p) 0.00090 0.62775 143 C 17 py Val( 2p) 1.14784 -0.08430 144 C 17 py Ryd( 3p) 0.00243 0.75278 145 C 17 pz Val( 2p) 0.98960 -0.05627 146 C 17 pz Ryd( 3p) 0.00183 0.55821 147 C 17 dxy Ryd( 3d) 0.00041 1.85419 148 C 17 dxz Ryd( 3d) 0.00190 2.12049 149 C 17 dyz Ryd( 3d) 0.00095 2.09522 150 C 17 dx2y2 Ryd( 3d) 0.00154 2.17985 151 C 17 dz2 Ryd( 3d) 0.00087 2.09597 152 H 18 s Val( 1s) 0.77185 0.08910 153 H 18 s Ryd( 2s) 0.00143 0.68876 154 H 19 s Val( 1s) 0.78557 0.08146 155 H 19 s Ryd( 2s) 0.00269 0.66251 156 H 20 s Val( 1s) 0.76835 0.08756 157 H 20 s Ryd( 2s) 0.00063 0.65791 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.46419 2.00000 4.45257 0.01162 6.46419 H 2 0.22671 0.00000 0.77185 0.00143 0.77329 H 3 0.23101 0.00000 0.76835 0.00063 0.76899 H 4 0.21174 0.00000 0.78557 0.00269 0.78826 N 5 -0.45458 2.00000 5.44308 0.01150 7.45458 C 6 0.17296 2.00000 3.81062 0.01642 5.82704 C 7 -0.29499 2.00000 4.28256 0.01243 6.29499 C 8 -0.21893 2.00000 4.20510 0.01383 6.21893 C 9 -0.27851 2.00000 4.26473 0.01379 6.27851 C 10 -0.21893 2.00000 4.20510 0.01383 6.21893 C 11 -0.29499 2.00000 4.28256 0.01243 6.29499 H 12 0.23511 0.00000 0.76402 0.00087 0.76489 H 13 0.23599 0.00000 0.76316 0.00084 0.76401 H 14 0.23522 0.00000 0.76401 0.00077 0.76478 H 15 0.23599 0.00000 0.76316 0.00084 0.76401 H 16 0.23511 0.00000 0.76402 0.00087 0.76489 C 17 -0.46419 2.00000 4.45257 0.01162 6.46419 H 18 0.22671 0.00000 0.77185 0.00143 0.77329 H 19 0.21174 0.00000 0.78557 0.00269 0.78826 H 20 0.23101 0.00000 0.76835 0.00063 0.76899 ==================================================================== * Total * 0.00000 17.99998 47.86883 0.13119 66.00000 Natural Population --------------------------------------------------------- Core 17.99998 ( 99.9999% of 18) Valence 47.86883 ( 99.7267% of 48) Natural Minimal Basis 65.86881 ( 99.8012% of 66) Natural Rydberg Basis 0.13119 ( 0.1988% of 66) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.08)2p( 3.37)3p( 0.01)3d( 0.01) H 2 1s( 0.77) H 3 1s( 0.77) H 4 1s( 0.79) N 5 [core]2s( 1.18)2p( 4.26)3p( 0.01) C 6 [core]2s( 0.83)2p( 2.98)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.33)3p( 0.01) C 8 [core]2s( 0.96)2p( 3.25)3p( 0.01) C 9 [core]2s( 0.96)2p( 3.30)3p( 0.01) C 10 [core]2s( 0.96)2p( 3.25)3p( 0.01) C 11 [core]2s( 0.95)2p( 3.33)3p( 0.01) H 12 1s( 0.76) H 13 1s( 0.76) H 14 1s( 0.76) H 15 1s( 0.76) H 16 1s( 0.76) C 17 [core]2s( 1.08)2p( 3.37)3p( 0.01)3d( 0.01) H 18 1s( 0.77) H 19 1s( 0.79) H 20 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 62.83099 3.16901 9 21 0 3 3 3 2 2 1.80 62.83099 3.16901 9 21 0 3 3 3 3 2 1.74 62.64685 3.35315 9 20 0 4 3 3 4 2 1.71 63.92289 2.07711 9 22 0 2 1 3 5 2 1.67 63.92289 2.07711 9 22 0 2 1 3 6 2 1.63 64.46507 1.53493 9 23 0 1 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99998 (100.000% of 18) Valence Lewis 46.46509 ( 96.802% of 48) ================== ============================= Total Lewis 64.46507 ( 97.674% of 66) ----------------------------------------------------- Valence non-Lewis 1.44804 ( 2.194% of 66) Rydberg non-Lewis 0.08689 ( 0.132% of 66) ================== ============================= Total non-Lewis 1.53493 ( 2.326% of 66) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 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 2. (2.00000) CR ( 1) N 5 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 3. (2.00000) CR ( 1) C 6 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 4. (2.00000) CR ( 1) C 7 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 5. (2.00000) CR ( 1) C 8 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 6. (2.00000) CR ( 1) C 9 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 7. (2.00000) CR ( 1) C 10 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 8. (2.00000) CR ( 1) C 11 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 9. (2.00000) CR ( 1) C 17 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 10. (1.74907) LP ( 1) N 5 s( 2.97%)p32.62( 97.01%)d 0.01( 0.02%) 0.0000 0.1724 -0.0015 -0.0003 0.9825 -0.0130 0.0684 -0.0017 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0101 0.0059 11. (1.99037) BD ( 1) C 1- H 2 ( 61.69%) 0.7854* C 1 s( 25.12%)p 2.98( 74.79%)d 0.00( 0.09%) 0.0000 0.5011 0.0053 0.0004 0.5916 -0.0020 -0.2546 0.0189 0.5768 -0.0001 -0.0100 0.0243 -0.0102 0.0095 0.0041 ( 38.31%) 0.6189* H 2 s(100.00%) 1.0000 0.0034 12. (1.99040) BD ( 1) C 1- H 3 ( 61.56%) 0.7846* C 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0000 0.4989 0.0001 0.0009 0.0982 -0.0011 0.8453 -0.0076 -0.1604 0.0166 0.0064 -0.0010 -0.0114 -0.0242 -0.0128 ( 38.44%) 0.6200* H 3 s(100.00%) 1.0000 0.0006 13. (1.99362) BD ( 1) C 1- H 4 ( 61.36%) 0.7834* C 1 s( 25.28%)p 2.95( 74.63%)d 0.00( 0.09%) 0.0000 0.5028 0.0076 0.0003 -0.7923 0.0022 -0.1452 0.0159 0.3117 0.0058 0.0067 -0.0180 -0.0036 0.0206 -0.0093 ( 38.64%) 0.6216* H 4 s(100.00%) 1.0000 0.0071 14. (1.98810) BD ( 1) C 1- N 5 ( 38.06%) 0.6169* C 1 s( 24.75%)p 3.03( 75.11%)d 0.01( 0.14%) 0.0000 0.4970 -0.0229 -0.0024 0.1063 0.0126 -0.4442 -0.0054 -0.7357 -0.0308 -0.0040 -0.0073 0.0267 -0.0087 0.0229 ( 61.94%) 0.7870* N 5 s( 30.90%)p 2.23( 69.05%)d 0.00( 0.06%) 0.0000 0.5559 -0.0005 0.0002 -0.1268 0.0042 0.4177 0.0122 0.7069 0.0024 -0.0058 -0.0102 0.0120 -0.0086 0.0141 15. (1.98543) BD ( 1) N 5- C 6 ( 61.07%) 0.7815* N 5 s( 35.13%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 0.5927 0.0003 -0.0001 -0.0482 0.0056 -0.8035 -0.0037 0.0000 0.0000 0.0086 0.0000 0.0000 -0.0240 -0.0070 ( 38.93%) 0.6240* C 6 s( 29.53%)p 2.38( 70.37%)d 0.00( 0.10%) 0.0000 0.5431 -0.0196 -0.0018 0.0526 0.0084 0.8369 0.0233 0.0000 0.0000 0.0032 -0.0001 0.0000 -0.0285 -0.0132 16. (1.98810) BD ( 1) N 5- C 17 ( 61.94%) 0.7870* N 5 s( 30.90%)p 2.23( 69.05%)d 0.00( 0.06%) 0.0000 0.5559 -0.0005 0.0002 -0.1268 0.0042 0.4177 0.0122 -0.7069 -0.0024 -0.0058 0.0102 -0.0120 -0.0086 0.0141 ( 38.06%) 0.6169* C 17 s( 24.75%)p 3.03( 75.11%)d 0.01( 0.14%) 0.0000 0.4970 -0.0229 -0.0024 0.1063 0.0126 -0.4442 -0.0054 0.7357 0.0308 -0.0040 0.0073 -0.0267 -0.0087 0.0229 17. (1.97452) BD ( 1) C 6- C 7 ( 51.17%) 0.7154* C 6 s( 35.17%)p 1.84( 64.78%)d 0.00( 0.05%) 0.0000 0.5931 0.0058 0.0005 -0.0221 0.0012 -0.3837 0.0155 -0.7070 0.0008 0.0008 0.0008 0.0141 -0.0060 0.0155 ( 48.83%) 0.6988* C 7 s( 34.55%)p 1.89( 65.38%)d 0.00( 0.07%) 0.0000 0.5878 -0.0045 0.0027 0.0266 0.0017 0.4413 0.0202 0.6767 -0.0025 0.0011 0.0013 0.0181 -0.0100 0.0162 18. (1.63326) BD ( 2) C 6- C 7 ( 45.94%) 0.6778* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0031 0.0055 0.0004 -0.9979 0.0112 0.0609 -0.0043 0.0007 0.0008 0.0159 0.0115 -0.0007 0.0016 -0.0009 ( 54.06%) 0.7353* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0013 0.0014 0.0003 -0.9986 0.0115 0.0477 0.0002 0.0070 -0.0006 0.0010 -0.0183 0.0008 -0.0001 0.0001 19. (1.97452) BD ( 1) C 6- C 11 ( 51.17%) 0.7154* C 6 s( 35.17%)p 1.84( 64.78%)d 0.00( 0.05%) 0.0000 0.5931 0.0058 0.0005 -0.0211 0.0012 -0.3838 0.0155 0.7070 -0.0008 0.0008 -0.0008 -0.0141 -0.0060 0.0155 ( 48.83%) 0.6988* C 11 s( 34.55%)p 1.89( 65.38%)d 0.00( 0.07%) 0.0000 0.5878 -0.0045 0.0027 0.0284 0.0016 0.4412 0.0202 -0.6767 0.0025 0.0011 -0.0013 -0.0181 -0.0100 0.0162 20. (1.97866) BD ( 1) C 7- C 8 ( 50.44%) 0.7102* C 7 s( 36.40%)p 1.75( 63.54%)d 0.00( 0.06%) 0.0000 0.6033 -0.0113 0.0005 -0.0373 -0.0012 -0.7954 -0.0180 -0.0036 -0.0317 0.0019 -0.0001 -0.0027 -0.0224 -0.0076 ( 49.56%) 0.7040* C 8 s( 35.63%)p 1.80( 64.30%)d 0.00( 0.06%) 0.0000 0.5969 -0.0081 0.0007 0.0364 0.0005 0.8000 0.0147 -0.0173 -0.0332 0.0021 0.0001 0.0017 -0.0236 -0.0085 21. (1.98098) BD ( 1) C 7- H 16 ( 61.82%) 0.7862* C 7 s( 28.95%)p 2.45( 70.97%)d 0.00( 0.08%) 0.0000 0.5379 0.0129 -0.0026 0.0151 -0.0002 0.4108 -0.0145 -0.7352 0.0000 0.0005 -0.0004 -0.0187 -0.0083 0.0183 ( 38.18%) 0.6179* H 16 s(100.00%) 1.0000 0.0007 22. (1.98059) BD ( 1) C 8- C 9 ( 50.23%) 0.7087* C 8 s( 35.78%)p 1.79( 64.16%)d 0.00( 0.06%) 0.0000 0.5981 -0.0079 0.0010 -0.0141 -0.0017 -0.4306 -0.0374 0.6742 -0.0033 0.0007 -0.0006 -0.0161 -0.0085 0.0166 ( 49.77%) 0.7055* C 9 s( 35.22%)p 1.84( 64.72%)d 0.00( 0.06%) 0.0000 0.5934 -0.0080 0.0007 0.0195 -0.0009 0.3830 -0.0205 -0.7062 -0.0309 0.0009 -0.0007 -0.0181 -0.0102 0.0147 23. (1.67674) BD ( 2) C 8- C 9 ( 47.63%) 0.6901* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0012 -0.0002 0.0000 -0.9987 0.0148 0.0446 -0.0002 0.0066 -0.0002 0.0015 -0.0207 0.0010 0.0001 0.0001 ( 52.37%) 0.7237* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0013 -0.0004 -0.0001 -0.9985 0.0176 0.0476 -0.0002 -0.0007 -0.0004 -0.0177 0.0087 -0.0004 -0.0016 -0.0001 24. (1.98286) BD ( 1) C 8- H 15 ( 61.89%) 0.7867* C 8 s( 28.50%)p 2.51( 71.42%)d 0.00( 0.08%) 0.0000 0.5337 0.0133 -0.0013 -0.0227 0.0002 -0.4126 0.0053 -0.7370 0.0120 0.0009 0.0012 0.0191 -0.0078 0.0187 ( 38.11%) 0.6173* H 15 s(100.00%) 1.0000 0.0010 25. (1.98059) BD ( 1) C 9- C 10 ( 49.77%) 0.7055* C 9 s( 35.22%)p 1.84( 64.72%)d 0.00( 0.06%) 0.0000 0.5934 -0.0080 0.0007 0.0185 -0.0009 0.3831 -0.0205 0.7062 0.0309 0.0009 0.0007 0.0181 -0.0102 0.0147 ( 50.23%) 0.7087* C 10 s( 35.78%)p 1.79( 64.16%)d 0.00( 0.06%) 0.0000 0.5981 -0.0079 0.0010 -0.0150 -0.0016 -0.4305 -0.0374 -0.6742 0.0033 0.0007 0.0006 0.0161 -0.0085 0.0166 26. (1.98398) BD ( 1) C 9- H 14 ( 61.88%) 0.7866* C 9 s( 29.48%)p 2.39( 70.45%)d 0.00( 0.07%) 0.0000 0.5428 0.0130 -0.0011 -0.0392 0.0003 -0.8384 0.0087 0.0000 0.0000 0.0023 0.0000 0.0000 -0.0246 -0.0111 ( 38.12%) 0.6174* H 14 s(100.00%) 1.0000 0.0009 27. (1.97866) BD ( 1) C 10- C 11 ( 49.56%) 0.7040* C 10 s( 35.63%)p 1.80( 64.30%)d 0.00( 0.06%) 0.0000 0.5969 -0.0081 0.0007 0.0370 0.0005 0.8000 0.0147 0.0173 0.0332 0.0021 -0.0001 -0.0017 -0.0236 -0.0085 ( 50.44%) 0.7102* C 11 s( 36.40%)p 1.75( 63.54%)d 0.00( 0.06%) 0.0000 0.6033 -0.0113 0.0005 -0.0349 -0.0013 -0.7955 -0.0180 0.0036 0.0317 0.0019 0.0001 0.0027 -0.0224 -0.0076 28. (1.71640) BD ( 2) C 10- C 11 ( 46.73%) 0.6836* C 10 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 -0.0003 -0.0002 -0.9986 0.0142 0.0464 0.0003 -0.0075 0.0003 -0.0196 0.0083 -0.0006 -0.0017 0.0000 ( 53.27%) 0.7299* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0027 0.0011 0.0002 -0.9987 0.0121 0.0457 0.0001 -0.0098 0.0000 0.0158 0.0101 -0.0002 0.0013 0.0001 29. (1.98286) BD ( 1) C 10- H 13 ( 61.89%) 0.7867* C 10 s( 28.50%)p 2.51( 71.42%)d 0.00( 0.08%) 0.0000 0.5337 0.0133 -0.0013 -0.0247 0.0003 -0.4125 0.0053 0.7370 -0.0120 0.0009 -0.0012 -0.0191 -0.0078 0.0187 ( 38.11%) 0.6173* H 13 s(100.00%) 1.0000 0.0010 30. (1.98099) BD ( 1) C 11- H 12 ( 61.82%) 0.7863* C 11 s( 28.95%)p 2.45( 70.97%)d 0.00( 0.08%) 0.0000 0.5379 0.0130 -0.0026 0.0130 -0.0001 0.4109 -0.0145 0.7352 0.0000 0.0005 0.0004 0.0187 -0.0083 0.0183 ( 38.18%) 0.6179* H 12 s(100.00%) 1.0000 0.0007 31. (1.99037) BD ( 1) C 17- H 18 ( 61.69%) 0.7854* C 17 s( 25.12%)p 2.98( 74.79%)d 0.00( 0.09%) 0.0000 0.5011 0.0053 0.0004 0.5916 -0.0020 -0.2546 0.0189 -0.5768 0.0001 -0.0100 -0.0243 0.0102 0.0095 0.0041 ( 38.31%) 0.6189* H 18 s(100.00%) 1.0000 0.0034 32. (1.99362) BD ( 1) C 17- H 19 ( 61.36%) 0.7834* C 17 s( 25.28%)p 2.95( 74.63%)d 0.00( 0.09%) 0.0000 0.5028 0.0076 0.0003 -0.7923 0.0022 -0.1452 0.0159 -0.3117 -0.0058 0.0067 0.0180 0.0036 0.0206 -0.0093 ( 38.64%) 0.6216* H 19 s(100.00%) 1.0000 0.0071 33. (1.99040) BD ( 1) C 17- H 20 ( 61.56%) 0.7846* C 17 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0000 0.4989 0.0001 0.0009 0.0982 -0.0011 0.8453 -0.0076 0.1604 -0.0166 0.0064 0.0010 0.0114 -0.0242 -0.0128 ( 38.44%) 0.6200* H 20 s(100.00%) 1.0000 0.0006 ---------------- non-Lewis ---------------------------------------------------- 34. (0.01517) BD*( 1) C 1- H 2 ( 38.31%) 0.6189* C 1 s( 25.12%)p 2.98( 74.79%)d 0.00( 0.09%) 0.0000 -0.5011 -0.0053 -0.0004 -0.5916 0.0020 0.2546 -0.0189 -0.5768 0.0001 0.0100 -0.0243 0.0102 -0.0095 -0.0041 ( 61.69%) -0.7854* H 2 s(100.00%) -1.0000 -0.0034 35. (0.00538) BD*( 1) C 1- H 3 ( 38.44%) 0.6200* C 1 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0000 -0.4989 -0.0001 -0.0009 -0.0982 0.0011 -0.8453 0.0076 0.1604 -0.0166 -0.0064 0.0010 0.0114 0.0242 0.0128 ( 61.56%) -0.7846* H 3 s(100.00%) -1.0000 -0.0006 36. (0.02491) BD*( 1) C 1- H 4 ( 38.64%) 0.6216* C 1 s( 25.28%)p 2.95( 74.63%)d 0.00( 0.09%) 0.0000 -0.5028 -0.0076 -0.0003 0.7923 -0.0022 0.1452 -0.0159 -0.3117 -0.0058 -0.0067 0.0180 0.0036 -0.0206 0.0093 ( 61.36%) -0.7834* H 4 s(100.00%) -1.0000 -0.0071 37. (0.01343) BD*( 1) C 1- N 5 ( 61.94%) 0.7870* C 1 s( 24.75%)p 3.03( 75.11%)d 0.01( 0.14%) 0.0000 0.4970 -0.0229 -0.0024 0.1063 0.0126 -0.4442 -0.0054 -0.7357 -0.0308 -0.0040 -0.0073 0.0267 -0.0087 0.0229 ( 38.06%) -0.6169* N 5 s( 30.90%)p 2.23( 69.05%)d 0.00( 0.06%) 0.0000 0.5559 -0.0005 0.0002 -0.1268 0.0042 0.4177 0.0122 0.7069 0.0024 -0.0058 -0.0102 0.0120 -0.0086 0.0141 38. (0.02987) BD*( 1) N 5- C 6 ( 38.93%) 0.6240* N 5 s( 35.13%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 -0.5927 -0.0003 0.0001 0.0482 -0.0056 0.8035 0.0037 0.0000 0.0000 -0.0086 0.0000 0.0000 0.0240 0.0070 ( 61.07%) -0.7815* C 6 s( 29.53%)p 2.38( 70.37%)d 0.00( 0.10%) 0.0000 -0.5431 0.0196 0.0018 -0.0526 -0.0084 -0.8369 -0.0233 0.0000 0.0000 -0.0032 0.0001 0.0000 0.0285 0.0132 39. (0.01343) BD*( 1) N 5- C 17 ( 38.06%) 0.6169* N 5 s( 30.90%)p 2.23( 69.05%)d 0.00( 0.06%) 0.0000 -0.5559 0.0005 -0.0002 0.1268 -0.0042 -0.4177 -0.0122 0.7069 0.0024 0.0058 -0.0102 0.0120 0.0086 -0.0141 ( 61.94%) -0.7870* C 17 s( 24.75%)p 3.03( 75.11%)d 0.01( 0.14%) 0.0000 -0.4970 0.0229 0.0024 -0.1063 -0.0126 0.4442 0.0054 -0.7357 -0.0308 0.0040 -0.0073 0.0267 0.0087 -0.0229 40. (0.02147) BD*( 1) C 6- C 7 ( 48.83%) 0.6988* C 6 s( 35.17%)p 1.84( 64.78%)d 0.00( 0.05%) 0.0000 -0.5931 -0.0058 -0.0005 0.0221 -0.0012 0.3837 -0.0155 0.7070 -0.0008 -0.0008 -0.0008 -0.0141 0.0060 -0.0155 ( 51.17%) -0.7154* C 7 s( 34.55%)p 1.89( 65.38%)d 0.00( 0.07%) 0.0000 -0.5878 0.0045 -0.0027 -0.0266 -0.0017 -0.4413 -0.0202 -0.6767 0.0025 -0.0011 -0.0013 -0.0181 0.0100 -0.0162 41. (0.42521) BD*( 2) C 6- C 7 ( 54.06%) 0.7353* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0031 0.0055 0.0004 -0.9979 0.0112 0.0609 -0.0043 0.0007 0.0008 0.0159 0.0115 -0.0007 0.0016 -0.0009 ( 45.94%) -0.6778* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0013 0.0014 0.0003 -0.9986 0.0115 0.0477 0.0002 0.0070 -0.0006 0.0010 -0.0183 0.0008 -0.0001 0.0001 42. (0.02146) BD*( 1) C 6- C 11 ( 48.83%) 0.6988* C 6 s( 35.17%)p 1.84( 64.78%)d 0.00( 0.05%) 0.0000 -0.5931 -0.0058 -0.0005 0.0211 -0.0012 0.3838 -0.0155 -0.7070 0.0008 -0.0008 0.0008 0.0141 0.0060 -0.0155 ( 51.17%) -0.7154* C 11 s( 34.55%)p 1.89( 65.38%)d 0.00( 0.07%) 0.0000 -0.5878 0.0045 -0.0027 -0.0284 -0.0016 -0.4412 -0.0202 0.6767 -0.0025 -0.0011 0.0013 0.0181 0.0100 -0.0162 43. (0.01315) BD*( 1) C 7- C 8 ( 49.56%) 0.7040* C 7 s( 36.40%)p 1.75( 63.54%)d 0.00( 0.06%) 0.0000 0.6033 -0.0113 0.0005 -0.0373 -0.0012 -0.7954 -0.0180 -0.0036 -0.0317 0.0019 -0.0001 -0.0027 -0.0224 -0.0076 ( 50.44%) -0.7102* C 8 s( 35.63%)p 1.80( 64.30%)d 0.00( 0.06%) 0.0000 0.5969 -0.0081 0.0007 0.0364 0.0005 0.8000 0.0147 -0.0173 -0.0332 0.0021 0.0001 0.0017 -0.0236 -0.0085 44. (0.01238) BD*( 1) C 7- H 16 ( 38.18%) 0.6179* C 7 s( 28.95%)p 2.45( 70.97%)d 0.00( 0.08%) 0.0000 -0.5379 -0.0129 0.0026 -0.0151 0.0002 -0.4108 0.0145 0.7352 0.0000 -0.0005 0.0004 0.0187 0.0083 -0.0183 ( 61.82%) -0.7862* H 16 s(100.00%) -1.0000 -0.0007 45. (0.01508) BD*( 1) C 8- C 9 ( 49.77%) 0.7055* C 8 s( 35.78%)p 1.79( 64.16%)d 0.00( 0.06%) 0.0000 0.5981 -0.0079 0.0010 -0.0141 -0.0017 -0.4306 -0.0374 0.6742 -0.0033 0.0007 -0.0006 -0.0161 -0.0085 0.0166 ( 50.23%) -0.7087* C 9 s( 35.22%)p 1.84( 64.72%)d 0.00( 0.06%) 0.0000 0.5934 -0.0080 0.0007 0.0195 -0.0009 0.3830 -0.0205 -0.7062 -0.0309 0.0009 -0.0007 -0.0181 -0.0102 0.0147 46. (0.36354) BD*( 2) C 8- C 9 ( 52.37%) 0.7237* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0012 0.0002 0.0000 0.9987 -0.0148 -0.0446 0.0002 -0.0066 0.0002 -0.0015 0.0207 -0.0010 -0.0001 -0.0001 ( 47.63%) -0.6901* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0013 0.0004 0.0001 0.9985 -0.0176 -0.0476 0.0002 0.0007 0.0004 0.0177 -0.0087 0.0004 0.0016 0.0001 47. (0.01212) BD*( 1) C 8- H 15 ( 38.11%) 0.6173* C 8 s( 28.50%)p 2.51( 71.42%)d 0.00( 0.08%) 0.0000 -0.5337 -0.0133 0.0013 0.0227 -0.0002 0.4126 -0.0053 0.7370 -0.0120 -0.0009 -0.0012 -0.0191 0.0078 -0.0187 ( 61.89%) -0.7867* H 15 s(100.00%) -1.0000 -0.0010 48. (0.01508) BD*( 1) C 9- C 10 ( 50.23%) 0.7087* C 9 s( 35.22%)p 1.84( 64.72%)d 0.00( 0.06%) 0.0000 -0.5934 0.0080 -0.0007 -0.0185 0.0009 -0.3831 0.0205 -0.7062 -0.0309 -0.0009 -0.0007 -0.0181 0.0102 -0.0147 ( 49.77%) -0.7055* C 10 s( 35.78%)p 1.79( 64.16%)d 0.00( 0.06%) 0.0000 -0.5981 0.0079 -0.0010 0.0150 0.0016 0.4305 0.0374 0.6742 -0.0033 -0.0007 -0.0006 -0.0161 0.0085 -0.0166 49. (0.01237) BD*( 1) C 9- H 14 ( 38.12%) 0.6174* C 9 s( 29.48%)p 2.39( 70.45%)d 0.00( 0.07%) 0.0000 -0.5428 -0.0130 0.0011 0.0392 -0.0003 0.8384 -0.0087 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0246 0.0111 ( 61.88%) -0.7866* H 14 s(100.00%) -1.0000 -0.0009 50. (0.01315) BD*( 1) C 10- C 11 ( 50.44%) 0.7102* C 10 s( 35.63%)p 1.80( 64.30%)d 0.00( 0.06%) 0.0000 -0.5969 0.0081 -0.0007 -0.0370 -0.0005 -0.8000 -0.0147 -0.0173 -0.0332 -0.0021 0.0001 0.0017 0.0236 0.0085 ( 49.56%) -0.7040* C 11 s( 36.40%)p 1.75( 63.54%)d 0.00( 0.06%) 0.0000 -0.6033 0.0113 -0.0005 0.0349 0.0013 0.7955 0.0180 -0.0036 -0.0317 -0.0019 -0.0001 -0.0027 0.0224 0.0076 51. (0.35088) BD*( 2) C 10- C 11 ( 53.27%) 0.7299* C 10 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0003 0.0002 0.9986 -0.0142 -0.0464 -0.0003 0.0075 -0.0003 0.0196 -0.0083 0.0006 0.0017 0.0000 ( 46.73%) -0.6836* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0027 -0.0011 -0.0002 0.9987 -0.0121 -0.0457 -0.0001 0.0098 0.0000 -0.0158 -0.0101 0.0002 -0.0013 -0.0001 52. (0.01212) BD*( 1) C 10- H 13 ( 38.11%) 0.6173* C 10 s( 28.50%)p 2.51( 71.42%)d 0.00( 0.08%) 0.0000 -0.5337 -0.0133 0.0013 0.0247 -0.0003 0.4125 -0.0053 -0.7370 0.0120 -0.0009 0.0012 0.0191 0.0078 -0.0187 ( 61.89%) -0.7867* H 13 s(100.00%) -1.0000 -0.0010 53. (0.01238) BD*( 1) C 11- H 12 ( 38.18%) 0.6179* C 11 s( 28.95%)p 2.45( 70.97%)d 0.00( 0.08%) 0.0000 -0.5379 -0.0130 0.0026 -0.0130 0.0001 -0.4109 0.0145 -0.7352 0.0000 -0.0005 -0.0004 -0.0187 0.0083 -0.0183 ( 61.82%) -0.7863* H 12 s(100.00%) -1.0000 -0.0007 54. (0.01517) BD*( 1) C 17- H 18 ( 38.31%) 0.6189* C 17 s( 25.12%)p 2.98( 74.79%)d 0.00( 0.09%) 0.0000 -0.5011 -0.0053 -0.0004 -0.5916 0.0020 0.2546 -0.0189 0.5768 -0.0001 0.0100 0.0243 -0.0102 -0.0095 -0.0041 ( 61.69%) -0.7854* H 18 s(100.00%) -1.0000 -0.0034 55. (0.02491) BD*( 1) C 17- H 19 ( 38.64%) 0.6216* C 17 s( 25.28%)p 2.95( 74.63%)d 0.00( 0.09%) 0.0000 -0.5028 -0.0076 -0.0003 0.7923 -0.0022 0.1452 -0.0159 0.3117 0.0058 -0.0067 -0.0180 -0.0036 -0.0206 0.0093 ( 61.36%) -0.7834* H 19 s(100.00%) -1.0000 -0.0071 56. (0.00538) BD*( 1) C 17- H 20 ( 38.44%) 0.6200* C 17 s( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0000 -0.4989 -0.0001 -0.0009 -0.0982 0.0011 -0.8453 0.0076 -0.1604 0.0166 -0.0064 -0.0010 -0.0114 0.0242 0.0128 ( 61.56%) -0.7846* H 20 s(100.00%) -1.0000 -0.0006 57. (0.00224) RY ( 1) C 1 s( 0.01%)p99.99( 89.28%)d99.99( 10.70%) 0.0000 0.0110 0.0023 0.0004 0.0001 0.0390 -0.0283 -0.8179 0.0112 0.4705 0.0105 0.0255 0.1303 -0.1959 -0.2257 58. (0.00173) RY ( 2) C 1 s( 5.04%)p 7.65( 38.58%)d11.18( 56.38%) 0.0000 -0.0029 0.2237 -0.0193 0.0238 0.5540 -0.0010 0.1398 -0.0049 0.2423 -0.2539 -0.6725 -0.0036 0.1671 -0.1386 59. (0.00060) RY ( 3) C 1 s( 31.73%)p 1.82( 57.67%)d 0.33( 10.60%) 0.0000 0.0022 0.5615 -0.0453 0.0009 -0.1993 -0.0199 0.4039 -0.0360 0.6100 0.1267 0.2646 0.0888 -0.0992 -0.0470 60. (0.00039) RY ( 4) C 1 s( 6.99%)p 8.49( 59.31%)d 4.82( 33.70%) 0.0000 0.0040 -0.1817 0.1919 0.0141 -0.7457 -0.0119 0.0391 -0.0123 0.1870 -0.1464 -0.4822 -0.1984 0.1265 -0.1666 61. (0.00008) RY ( 5) C 1 s( 17.83%)p 1.35( 24.07%)d 3.26( 58.09%) 62. (0.00002) RY ( 6) C 1 s( 2.01%)p 2.34( 4.71%)d46.37( 93.28%) 63. (0.00001) RY ( 7) C 1 s( 7.25%)p 0.68( 4.94%)d12.12( 87.81%) 64. (0.00000) RY ( 8) C 1 s( 45.55%)p 0.11( 5.02%)d 1.08( 49.42%) 65. (0.00000) RY ( 9) C 1 s( 39.30%)p 0.02( 0.87%)d 1.52( 59.83%) 66. (0.00000) RY (10) C 1 s( 44.23%)p 0.36( 16.00%)d 0.90( 39.76%) 67. (0.00144) RY ( 1) H 2 s(100.00%) -0.0034 1.0000 68. (0.00064) RY ( 1) H 3 s(100.00%) -0.0006 1.0000 69. (0.00273) RY ( 1) H 4 s(100.00%) -0.0071 1.0000 70. (0.00455) RY ( 1) N 5 s( 4.32%)p21.99( 94.91%)d 0.18( 0.77%) 0.0000 0.0103 0.2071 -0.0128 -0.0135 -0.9534 0.0004 -0.2000 0.0000 0.0000 0.0055 0.0000 0.0000 0.0859 -0.0171 71. (0.00171) RY ( 2) N 5 s( 0.00%)p 1.00( 83.21%)d 0.20( 16.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 0.9122 0.0000 0.1006 -0.3973 0.0000 0.0000 72. (0.00085) RY ( 3) N 5 s( 8.00%)p 6.28( 50.21%)d 5.22( 41.79%) 0.0000 0.0088 0.2826 -0.0085 0.0014 0.2252 -0.0044 -0.6718 0.0000 0.0000 -0.0139 0.0000 0.0000 0.3598 0.5369 73. (0.00042) RY ( 4) N 5 s( 73.83%)p 0.23( 17.12%)d 0.12( 9.05%) 0.0000 -0.0055 0.8588 0.0255 0.0053 0.0984 -0.0012 0.4019 0.0000 0.0000 0.2932 0.0000 0.0000 -0.0467 0.0489 74. (0.00035) RY ( 5) N 5 s( 8.83%)p 0.05( 0.40%)d10.27( 90.76%) 0.0000 -0.0037 0.2968 0.0146 -0.0034 0.0437 -0.0093 0.0451 0.0000 0.0000 -0.9452 0.0000 0.0000 -0.0803 -0.0887 75. (0.00027) RY ( 6) N 5 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0437 0.0000 0.9399 0.3384 0.0000 0.0000 76. (0.00008) RY ( 7) N 5 s( 9.48%)p 3.68( 34.90%)d 5.87( 55.63%) 77. (0.00008) RY ( 8) N 5 s( 0.00%)p 1.00( 16.65%)d 5.01( 83.35%) 78. (0.00001) RY ( 9) N 5 s( 76.58%)p 0.01( 1.10%)d 0.29( 22.32%) 79. (0.00000) RY (10) N 5 s( 19.07%)p 0.07( 1.41%)d 4.17( 79.53%) 80. (0.00604) RY ( 1) C 6 s( 0.00%)p 1.00( 93.84%)d 0.07( 6.16%) 0.0000 0.0000 0.0003 0.0001 0.0007 0.0009 0.0000 -0.0007 0.0060 0.9687 0.0019 0.0088 0.2481 0.0002 -0.0001 81. (0.00367) RY ( 2) C 6 s( 1.54%)p54.32( 83.42%)d 9.80( 15.05%) 0.0000 -0.0255 0.1189 0.0237 -0.0082 -0.1361 0.0068 0.9031 0.0000 0.0009 -0.2260 -0.0157 0.0015 0.1653 0.2679 82. (0.00236) RY ( 3) C 6 s( 8.78%)p 3.66( 32.14%)d 6.73( 59.08%) 0.0000 -0.0068 0.2948 0.0288 0.0200 0.5392 0.0039 0.1741 0.0000 -0.0010 0.7429 0.0722 -0.0062 0.1629 0.0842 83. (0.00073) RY ( 4) C 6 s( 0.24%)p 8.44( 2.02%)d99.99( 97.74%) 0.0000 -0.0006 0.0455 -0.0181 -0.0099 0.1412 0.0005 -0.0043 0.0005 -0.0124 -0.0202 -0.9849 0.0826 -0.0075 -0.0031 84. (0.00044) RY ( 5) C 6 s( 12.61%)p 3.89( 49.13%)d 3.03( 38.26%) 0.0000 -0.0032 0.2922 -0.2019 0.0015 0.7003 -0.0013 -0.0281 -0.0001 0.0022 -0.5850 0.1300 -0.0116 -0.1400 -0.0611 85. (0.00038) RY ( 6) C 6 s( 76.43%)p 0.27( 20.67%)d 0.04( 2.91%) 0.0000 0.0157 0.8697 -0.0874 0.0024 -0.3936 0.0264 -0.2259 0.0000 -0.0003 -0.0419 -0.0141 0.0013 0.1564 0.0514 86. (0.00010) RY ( 7) C 6 s( 0.00%)p 1.00( 6.19%)d15.16( 93.81%) 0.0000 0.0000 -0.0001 0.0016 -0.0001 0.0000 0.0001 -0.0006 -0.0190 0.2480 0.0003 -0.0841 -0.9649 0.0010 0.0012 87. (0.00008) RY ( 8) C 6 s( 45.46%)p 0.20( 9.24%)d 1.00( 45.30%) 88. (0.00002) RY ( 9) C 6 s( 53.71%)p 0.06( 3.06%)d 0.81( 43.23%) 89. (0.00000) RY (10) C 6 s( 1.36%)p 0.30( 0.41%)d72.28( 98.23%) 90. (0.00394) RY ( 1) C 7 s( 0.05%)p99.99( 92.73%)d99.99( 7.22%) 0.0000 -0.0132 -0.0020 0.0175 0.0012 0.0083 0.0146 0.4596 -0.0193 -0.8458 0.0010 0.0092 0.2411 -0.0325 -0.1136 91. (0.00209) RY ( 2) C 7 s( 0.78%)p99.99( 96.42%)d 3.58( 2.80%) 0.0000 -0.0153 0.0827 0.0271 0.0014 0.0008 0.0217 -0.8660 0.0193 -0.4620 -0.0068 0.0026 0.0938 0.0699 0.1195 92. (0.00087) RY ( 3) C 7 s( 0.26%)p99.99( 93.65%)d23.67( 6.09%) 0.0000 0.0004 0.0496 0.0106 0.0067 0.9677 -0.0027 0.0005 -0.0004 0.0068 0.0552 0.2386 -0.0216 0.0194 -0.0090 93. (0.00056) RY ( 4) C 7 s( 0.12%)p22.22( 2.57%)d99.99( 97.32%) 0.0000 0.0003 0.0324 0.0103 0.0091 0.1599 -0.0009 0.0007 0.0003 0.0063 -0.8762 -0.4448 0.0219 -0.0843 -0.0047 94. (0.00019) RY ( 5) C 7 s( 97.32%)p 0.01( 0.78%)d 0.02( 1.90%) 0.0000 0.0056 0.9289 0.3321 0.0008 -0.0511 -0.0111 0.0627 0.0105 0.0319 0.0364 -0.0231 -0.0654 0.0368 -0.1074 95. (0.00007) RY ( 6) C 7 s( 11.85%)p 0.28( 3.28%)d 7.16( 84.87%) 96. (0.00003) RY ( 7) C 7 s( 85.49%)p 0.01( 1.08%)d 0.16( 13.43%) 97. (0.00002) RY ( 8) C 7 s( 0.18%)p20.02( 3.52%)d99.99( 96.31%) 98. (0.00001) RY ( 9) C 7 s( 2.88%)p 2.11( 6.07%)d31.61( 91.05%) 99. (0.00000) RY (10) C 7 s( 1.17%)p 0.03( 0.04%)d84.08( 98.79%) 100. (0.00474) RY ( 1) C 8 s( 0.08%)p99.99( 92.83%)d84.89( 7.09%) 0.0000 -0.0167 0.0199 0.0126 -0.0012 -0.0308 -0.0175 -0.4396 -0.0277 -0.8561 0.0033 -0.0121 -0.2293 -0.0434 -0.1275 101. (0.00224) RY ( 2) C 8 s( 0.38%)p99.99( 98.27%)d 3.52( 1.35%) 0.0000 -0.0019 0.0618 0.0029 0.0011 -0.0298 0.0342 -0.8763 -0.0195 0.4608 0.0155 -0.0042 0.0336 -0.0456 -0.1001 102. (0.00084) RY ( 3) C 8 s( 0.01%)p 1.00( 0.07%)d99.99( 99.92%) 0.0000 0.0001 0.0013 0.0094 0.0116 -0.0190 -0.0009 0.0124 0.0002 -0.0041 0.8542 -0.5134 0.0174 0.0751 0.0048 103. (0.00037) RY ( 4) C 8 s( 0.03%)p99.99( 89.05%)d99.99( 10.92%) 0.0000 0.0002 0.0177 -0.0053 -0.0085 -0.9427 0.0015 0.0376 0.0001 0.0151 -0.1851 -0.2731 0.0022 -0.0056 0.0182 104. (0.00016) RY ( 5) C 8 s( 80.95%)p 0.00( 0.08%)d 0.23( 18.97%) 0.0000 0.0038 0.8587 0.2687 0.0006 0.0191 0.0171 0.0052 0.0096 -0.0010 -0.0184 0.0121 -0.1476 0.2619 0.3143 105. (0.00011) RY ( 6) C 8 s( 17.79%)p 0.09( 1.62%)d 4.53( 80.59%) 0.0000 0.0037 0.3645 0.2122 -0.0008 -0.0082 -0.0206 0.1126 0.0181 -0.0518 0.0217 0.0088 0.4690 -0.3076 -0.7006 106. (0.00004) RY ( 7) C 8 s( 94.93%)p 0.00( 0.31%)d 0.05( 4.76%) 107. (0.00000) RY ( 8) C 8 s( 2.50%)p 2.97( 7.43%)d36.08( 90.08%) 108. (0.00000) RY ( 9) C 8 s( 0.07%)p99.99( 9.65%)d99.99( 90.28%) 109. (0.00000) RY (10) C 8 s( 3.33%)p 0.26( 0.87%)d28.76( 95.80%) 110. (0.00465) RY ( 1) C 9 s( 0.07%)p99.99( 92.60%)d99.99( 7.33%) 0.0000 0.0174 -0.0143 -0.0142 0.0021 0.0468 0.0285 0.9607 0.0000 0.0000 0.0144 -0.0001 0.0000 -0.1567 -0.2204 111. (0.00194) RY ( 2) C 9 s( 0.00%)p 1.00( 98.55%)d 0.01( 1.45%) 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0021 0.0000 -0.0001 -0.0403 0.9919 0.0006 -0.0223 -0.1185 0.0001 0.0000 112. (0.00083) RY ( 3) C 9 s( 0.01%)p 1.00( 90.26%)d 0.11( 9.73%) 0.0000 0.0000 0.0081 0.0029 0.0105 0.9489 -0.0005 -0.0456 0.0002 -0.0049 0.2618 -0.1675 0.0088 0.0256 0.0013 113. (0.00056) RY ( 4) C 9 s( 0.00%)p 1.00( 2.65%)d36.78( 97.35%) 0.0000 0.0000 0.0016 0.0007 0.0107 0.1614 -0.0005 -0.0076 -0.0004 0.0157 0.0445 0.9844 -0.0505 0.0044 0.0001 114. (0.00011) RY ( 5) C 9 s( 0.00%)p 1.00( 1.49%)d66.00( 98.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0306 0.1183 0.0000 0.0490 0.9913 0.0000 0.0000 115. (0.00008) RY ( 6) C 9 s( 97.43%)p 0.00( 0.02%)d 0.03( 2.55%) 116. (0.00003) RY ( 7) C 9 s( 94.76%)p 0.00( 0.37%)d 0.05( 4.87%) 117. (0.00000) RY ( 8) C 9 s( 5.38%)p 1.29( 6.97%)d16.28( 87.64%) 118. (0.00000) RY ( 9) C 9 s( 0.41%)p15.66( 6.42%)d99.99( 93.17%) 119. (0.00000) RY (10) C 9 s( 2.03%)p 0.41( 0.83%)d47.97( 97.14%) 120. (0.00474) RY ( 1) C 10 s( 0.08%)p99.99( 92.83%)d84.90( 7.09%) 0.0000 -0.0167 0.0199 0.0126 -0.0013 -0.0307 -0.0175 -0.4396 0.0277 0.8561 0.0030 0.0119 0.2293 -0.0434 -0.1275 121. (0.00224) RY ( 2) C 10 s( 0.38%)p99.99( 98.27%)d 3.51( 1.35%) 0.0000 -0.0019 0.0618 0.0029 0.0004 -0.0289 0.0343 -0.8763 0.0195 -0.4608 0.0152 0.0036 -0.0336 -0.0456 -0.1001 122. (0.00084) RY ( 3) C 10 s( 0.01%)p99.99( 1.14%)d99.99( 98.85%) 0.0000 0.0001 0.0011 0.0104 -0.0118 0.1058 0.0001 0.0067 -0.0003 0.0061 0.8711 0.4729 -0.0163 0.0757 0.0032 123. (0.00036) RY ( 4) C 10 s( 0.03%)p99.99( 88.02%)d99.99( 11.94%) 0.0000 0.0003 0.0179 -0.0040 -0.0091 -0.9373 0.0015 0.0379 -0.0001 -0.0148 -0.0703 0.3378 -0.0041 0.0045 0.0187 124. (0.00016) RY ( 5) C 10 s( 80.95%)p 0.00( 0.08%)d 0.23( 18.97%) 0.0000 0.0038 0.8587 0.2687 0.0006 0.0191 0.0171 0.0052 -0.0096 0.0010 -0.0205 -0.0133 0.1476 0.2617 0.3143 125. (0.00011) RY ( 6) C 10 s( 17.79%)p 0.09( 1.62%)d 4.53( 80.60%) 0.0000 0.0037 0.3644 0.2122 -0.0008 -0.0084 -0.0206 0.1126 -0.0181 0.0518 0.0220 -0.0086 -0.4690 -0.3075 -0.7006 126. (0.00004) RY ( 7) C 10 s( 94.93%)p 0.00( 0.31%)d 0.05( 4.76%) 127. (0.00000) RY ( 8) C 10 s( 2.50%)p 2.97( 7.41%)d36.07( 90.09%) 128. (0.00000) RY ( 9) C 10 s( 0.07%)p99.99( 9.62%)d99.99( 90.31%) 129. (0.00000) RY (10) C 10 s( 3.33%)p 0.26( 0.87%)d28.76( 95.80%) 130. (0.00394) RY ( 1) C 11 s( 0.05%)p99.99( 92.73%)d99.99( 7.22%) 0.0000 -0.0132 -0.0019 0.0175 0.0005 0.0096 0.0146 0.4595 0.0193 0.8459 0.0024 -0.0102 -0.2411 -0.0323 -0.1136 131. (0.00209) RY ( 2) C 11 s( 0.78%)p99.99( 96.41%)d 3.57( 2.80%) 0.0000 -0.0153 0.0829 0.0272 0.0011 0.0018 0.0217 -0.8660 -0.0193 0.4618 -0.0109 -0.0005 -0.0938 0.0695 0.1195 132. (0.00086) RY ( 3) C 11 s( 0.33%)p99.99( 94.18%)d16.71( 5.49%) 0.0000 0.0005 0.0559 0.0126 0.0074 0.9704 -0.0028 0.0016 0.0003 -0.0100 -0.2148 -0.0916 0.0143 -0.0075 -0.0099 133. (0.00054) RY ( 4) C 11 s( 0.02%)p87.75( 2.06%)d99.99( 97.92%) 0.0000 0.0002 0.0142 0.0056 -0.0102 -0.1429 0.0007 0.0053 -0.0005 -0.0040 -0.8517 0.4955 -0.0267 -0.0865 -0.0014 134. (0.00019) RY ( 5) C 11 s( 97.34%)p 0.01( 0.77%)d 0.02( 1.89%) 0.0000 0.0056 0.9290 0.3322 0.0009 -0.0501 -0.0111 0.0626 -0.0105 -0.0319 0.0349 0.0237 0.0653 0.0367 -0.1074 135. (0.00007) RY ( 6) C 11 s( 11.85%)p 0.28( 3.28%)d 7.16( 84.87%) 136. (0.00003) RY ( 7) C 11 s( 85.49%)p 0.01( 1.08%)d 0.16( 13.43%) 137. (0.00002) RY ( 8) C 11 s( 0.18%)p19.99( 3.51%)d99.99( 96.31%) 138. (0.00001) RY ( 9) C 11 s( 2.88%)p 2.11( 6.07%)d31.61( 91.05%) 139. (0.00000) RY (10) C 11 s( 1.18%)p 0.03( 0.04%)d84.07( 98.79%) 140. (0.00087) RY ( 1) H 12 s(100.00%) -0.0007 1.0000 141. (0.00085) RY ( 1) H 13 s(100.00%) -0.0010 1.0000 142. (0.00077) RY ( 1) H 14 s(100.00%) -0.0009 1.0000 143. (0.00085) RY ( 1) H 15 s(100.00%) -0.0010 1.0000 144. (0.00087) RY ( 1) H 16 s(100.00%) -0.0007 1.0000 145. (0.00224) RY ( 1) C 17 s( 0.01%)p99.99( 89.28%)d99.99( 10.70%) 0.0000 0.0110 0.0023 0.0004 0.0001 0.0390 -0.0283 -0.8179 -0.0112 -0.4705 0.0105 -0.0255 -0.1303 -0.1959 -0.2257 146. (0.00173) RY ( 2) C 17 s( 5.04%)p 7.65( 38.58%)d11.18( 56.38%) 0.0000 -0.0029 0.2237 -0.0193 0.0238 0.5540 -0.0010 0.1398 0.0049 -0.2423 -0.2539 0.6725 0.0036 0.1671 -0.1386 147. (0.00060) RY ( 3) C 17 s( 31.73%)p 1.82( 57.67%)d 0.33( 10.60%) 0.0000 0.0022 0.5615 -0.0453 0.0009 -0.1993 -0.0199 0.4039 0.0360 -0.6100 0.1267 -0.2646 -0.0888 -0.0992 -0.0470 148. (0.00039) RY ( 4) C 17 s( 6.99%)p 8.49( 59.31%)d 4.82( 33.70%) 0.0000 0.0040 -0.1817 0.1919 0.0141 -0.7457 -0.0119 0.0391 0.0123 -0.1870 -0.1464 0.4822 0.1984 0.1265 -0.1666 149. (0.00008) RY ( 5) C 17 s( 17.83%)p 1.35( 24.07%)d 3.26( 58.09%) 150. (0.00002) RY ( 6) C 17 s( 2.01%)p 2.34( 4.71%)d46.37( 93.28%) 151. (0.00001) RY ( 7) C 17 s( 7.25%)p 0.68( 4.94%)d12.12( 87.81%) 152. (0.00000) RY ( 8) C 17 s( 45.55%)p 0.11( 5.02%)d 1.08( 49.42%) 153. (0.00000) RY ( 9) C 17 s( 39.30%)p 0.02( 0.87%)d 1.52( 59.83%) 154. (0.00000) RY (10) C 17 s( 44.23%)p 0.36( 16.00%)d 0.90( 39.76%) 155. (0.00144) RY ( 1) H 18 s(100.00%) -0.0034 1.0000 156. (0.00273) RY ( 1) H 19 s(100.00%) -0.0071 1.0000 157. (0.00064) RY ( 1) H 20 s(100.00%) -0.0006 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 10. LP ( 1) N 5 -- -- 90.0 3.8 -- -- -- -- 11. BD ( 1) C 1- H 2 46.8 338.4 47.8 337.8 1.1 -- -- -- 13. BD ( 1) C 1- H 4 66.8 189.1 68.4 189.8 1.7 -- -- -- 17. BD ( 1) C 6- C 7 148.7 266.5 151.4 267.0 2.7 32.7 86.6 1.4 18. BD ( 2) C 6- C 7 148.7 266.5 90.4 177.4 89.2 89.1 177.1 89.5 19. BD ( 1) C 6- C 11 31.3 266.5 28.6 267.1 2.7 147.3 86.4 1.4 20. BD ( 1) C 7- C 8 89.6 267.5 -- -- -- 91.6 87.4 1.2 22. BD ( 1) C 8- C 9 30.8 267.6 32.8 268.1 2.0 151.3 87.2 2.1 23. BD ( 2) C 8- C 9 30.8 267.6 88.9 177.7 89.1 90.5 176.7 89.1 25. BD ( 1) C 9- C 10 30.8 87.6 28.7 87.3 2.1 147.2 268.0 2.0 27. BD ( 1) C 10- C 11 89.6 87.5 88.4 87.4 1.2 -- -- -- 28. BD ( 2) C 10- C 11 89.6 87.5 89.7 358.1 89.4 90.8 177.9 89.5 31. BD ( 1) C 17- H 18 133.2 338.4 132.2 337.8 1.1 -- -- -- 32. BD ( 1) C 17- H 19 113.2 189.1 111.6 189.8 1.7 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 10. LP ( 1) N 5 34. BD*( 1) C 1- H 2 4.01 0.67 0.046 10. LP ( 1) N 5 36. BD*( 1) C 1- H 4 8.38 0.66 0.067 10. LP ( 1) N 5 41. BD*( 2) C 6- C 7 43.05 0.27 0.097 10. LP ( 1) N 5 54. BD*( 1) C 17- H 18 4.01 0.67 0.046 10. LP ( 1) N 5 55. BD*( 1) C 17- H 19 8.38 0.66 0.067 10. LP ( 1) N 5 58. RY ( 2) C 1 1.69 1.74 0.048 10. LP ( 1) N 5 82. RY ( 3) C 6 2.55 1.75 0.060 10. LP ( 1) N 5 146. RY ( 2) C 17 1.69 1.74 0.048 11. BD ( 1) C 1- H 2 39. BD*( 1) N 5- C 17 2.40 0.85 0.040 11. BD ( 1) C 1- H 2 70. RY ( 1) N 5 0.54 1.40 0.025 12. BD ( 1) C 1- H 3 38. BD*( 1) N 5- C 6 3.32 0.97 0.051 13. BD ( 1) C 1- H 4 70. RY ( 1) N 5 0.89 1.40 0.031 14. BD ( 1) C 1- N 5 38. BD*( 1) N 5- C 6 0.91 1.11 0.028 14. BD ( 1) C 1- N 5 40. BD*( 1) C 6- C 7 2.59 1.20 0.050 14. BD ( 1) C 1- N 5 54. BD*( 1) C 17- H 18 0.73 1.08 0.025 14. BD ( 1) C 1- N 5 80. RY ( 1) C 6 2.19 1.81 0.056 14. BD ( 1) C 1- N 5 145. RY ( 1) C 17 0.68 1.56 0.029 15. BD ( 1) N 5- C 6 35. BD*( 1) C 1- H 3 0.61 1.12 0.023 15. BD ( 1) N 5- C 6 37. BD*( 1) C 1- N 5 0.62 1.04 0.023 15. BD ( 1) N 5- C 6 39. BD*( 1) N 5- C 17 0.62 1.04 0.023 15. BD ( 1) N 5- C 6 40. BD*( 1) C 6- C 7 1.19 1.24 0.034 15. BD ( 1) N 5- C 6 42. BD*( 1) C 6- C 11 1.19 1.24 0.034 15. BD ( 1) N 5- C 6 43. BD*( 1) C 7- C 8 0.94 1.28 0.031 15. BD ( 1) N 5- C 6 50. BD*( 1) C 10- C 11 0.94 1.28 0.031 15. BD ( 1) N 5- C 6 56. BD*( 1) C 17- H 20 0.61 1.12 0.023 15. BD ( 1) N 5- C 6 57. RY ( 1) C 1 0.73 1.61 0.031 15. BD ( 1) N 5- C 6 145. RY ( 1) C 17 0.73 1.61 0.031 16. BD ( 1) N 5- C 17 34. BD*( 1) C 1- H 2 0.73 1.08 0.025 16. BD ( 1) N 5- C 17 38. BD*( 1) N 5- C 6 0.91 1.11 0.028 16. BD ( 1) N 5- C 17 42. BD*( 1) C 6- C 11 2.59 1.20 0.050 16. BD ( 1) N 5- C 17 57. RY ( 1) C 1 0.68 1.56 0.029 16. BD ( 1) N 5- C 17 80. RY ( 1) C 6 2.19 1.81 0.056 17. BD ( 1) C 6- C 7 37. BD*( 1) C 1- N 5 2.64 0.93 0.044 17. BD ( 1) C 6- C 7 38. BD*( 1) N 5- C 6 1.04 1.05 0.029 17. BD ( 1) C 6- C 7 42. BD*( 1) C 6- C 11 2.50 1.14 0.048 17. BD ( 1) C 6- C 7 43. BD*( 1) C 7- C 8 1.98 1.18 0.043 17. BD ( 1) C 6- C 7 44. BD*( 1) C 7- H 16 1.12 1.05 0.031 17. BD ( 1) C 6- C 7 47. BD*( 1) C 8- H 15 1.64 1.05 0.037 17. BD ( 1) C 6- C 7 53. BD*( 1) C 11- H 12 1.88 1.05 0.040 17. BD ( 1) C 6- C 7 71. RY ( 2) N 5 1.00 2.23 0.042 17. BD ( 1) C 6- C 7 100. RY ( 1) C 8 1.16 1.84 0.041 17. BD ( 1) C 6- C 7 101. RY ( 2) C 8 0.78 1.31 0.029 17. BD ( 1) C 6- C 7 130. RY ( 1) C 11 0.64 1.85 0.031 18. BD ( 2) C 6- C 7 46. BD*( 2) C 8- C 9 24.12 0.28 0.074 18. BD ( 2) C 6- C 7 51. BD*( 2) C 10- C 11 16.73 0.28 0.061 18. BD ( 2) C 6- C 7 70. RY ( 1) N 5 0.76 1.15 0.026 18. BD ( 2) C 6- C 7 102. RY ( 3) C 8 0.51 2.20 0.030 18. BD ( 2) C 6- C 7 103. RY ( 4) C 8 1.75 0.96 0.037 18. BD ( 2) C 6- C 7 132. RY ( 3) C 11 1.06 0.93 0.028 18. BD ( 2) C 6- C 7 133. RY ( 4) C 11 0.52 2.16 0.030 19. BD ( 1) C 6- C 11 38. BD*( 1) N 5- C 6 1.04 1.05 0.029 19. BD ( 1) C 6- C 11 39. BD*( 1) N 5- C 17 2.64 0.93 0.044 19. BD ( 1) C 6- C 11 40. BD*( 1) C 6- C 7 2.50 1.14 0.048 19. BD ( 1) C 6- C 11 44. BD*( 1) C 7- H 16 1.88 1.05 0.040 19. BD ( 1) C 6- C 11 50. BD*( 1) C 10- C 11 1.98 1.18 0.043 19. BD ( 1) C 6- C 11 52. BD*( 1) C 10- H 13 1.64 1.05 0.037 19. BD ( 1) C 6- C 11 53. BD*( 1) C 11- H 12 1.12 1.05 0.031 19. BD ( 1) C 6- C 11 71. RY ( 2) N 5 1.00 2.23 0.042 19. BD ( 1) C 6- C 11 90. RY ( 1) C 7 0.64 1.85 0.031 19. BD ( 1) C 6- C 11 120. RY ( 1) C 10 1.16 1.84 0.041 19. BD ( 1) C 6- C 11 121. RY ( 2) C 10 0.78 1.31 0.029 20. BD ( 1) C 7- C 8 38. BD*( 1) N 5- C 6 3.29 1.04 0.052 20. BD ( 1) C 7- C 8 40. BD*( 1) C 6- C 7 2.22 1.13 0.045 20. BD ( 1) C 7- C 8 44. BD*( 1) C 7- H 16 1.34 1.05 0.034 20. BD ( 1) C 7- C 8 45. BD*( 1) C 8- C 9 1.92 1.17 0.042 20. BD ( 1) C 7- C 8 47. BD*( 1) C 8- H 15 1.03 1.05 0.029 20. BD ( 1) C 7- C 8 49. BD*( 1) C 9- H 14 1.93 1.05 0.040 20. BD ( 1) C 7- C 8 80. RY ( 1) C 6 0.84 1.75 0.034 20. BD ( 1) C 7- C 8 81. RY ( 2) C 6 0.97 1.90 0.038 20. BD ( 1) C 7- C 8 110. RY ( 1) C 9 1.01 1.84 0.039 20. BD ( 1) C 7- C 8 111. RY ( 2) C 9 0.72 1.30 0.027 20. BD ( 1) C 7- C 8 144. RY ( 1) H 16 0.54 1.23 0.023 21. BD ( 1) C 7- H 16 38. BD*( 1) N 5- C 6 0.70 0.95 0.023 21. BD ( 1) C 7- H 16 40. BD*( 1) C 6- C 7 0.55 1.04 0.021 21. BD ( 1) C 7- H 16 42. BD*( 1) C 6- C 11 3.24 1.04 0.052 21. BD ( 1) C 7- H 16 43. BD*( 1) C 7- C 8 0.68 1.08 0.024 21. BD ( 1) C 7- H 16 45. BD*( 1) C 8- C 9 3.17 1.07 0.052 21. BD ( 1) C 7- H 16 81. RY ( 2) C 6 0.78 1.81 0.033 21. BD ( 1) C 7- H 16 100. RY ( 1) C 8 0.93 1.75 0.036 22. BD ( 1) C 8- C 9 43. BD*( 1) C 7- C 8 1.84 1.17 0.041 22. BD ( 1) C 8- C 9 44. BD*( 1) C 7- H 16 1.86 1.05 0.039 22. BD ( 1) C 8- C 9 47. BD*( 1) C 8- H 15 1.10 1.05 0.030 22. BD ( 1) C 8- C 9 48. BD*( 1) C 9- C 10 1.72 1.16 0.040 22. BD ( 1) C 8- C 9 49. BD*( 1) C 9- H 14 1.15 1.05 0.031 22. BD ( 1) C 8- C 9 52. BD*( 1) C 10- H 13 2.10 1.05 0.042 22. BD ( 1) C 8- C 9 90. RY ( 1) C 7 1.10 1.85 0.040 22. BD ( 1) C 8- C 9 91. RY ( 2) C 7 0.69 1.46 0.028 22. BD ( 1) C 8- C 9 120. RY ( 1) C 10 0.99 1.84 0.038 22. BD ( 1) C 8- C 9 121. RY ( 2) C 10 0.87 1.30 0.030 22. BD ( 1) C 8- C 9 143. RY ( 1) H 15 0.53 1.16 0.022 23. BD ( 2) C 8- C 9 41. BD*( 2) C 6- C 7 18.18 0.27 0.063 23. BD ( 2) C 8- C 9 51. BD*( 2) C 10- C 11 23.69 0.28 0.072 23. BD ( 2) C 8- C 9 92. RY ( 3) C 7 1.03 0.93 0.028 23. BD ( 2) C 8- C 9 93. RY ( 4) C 7 0.61 2.15 0.032 23. BD ( 2) C 8- C 9 123. RY ( 4) C 10 1.81 0.97 0.037 24. BD ( 1) C 8- H 15 40. BD*( 1) C 6- C 7 3.60 1.04 0.055 24. BD ( 1) C 8- H 15 43. BD*( 1) C 7- C 8 0.56 1.08 0.022 24. BD ( 1) C 8- H 15 48. BD*( 1) C 9- C 10 2.96 1.07 0.050 24. BD ( 1) C 8- H 15 90. RY ( 1) C 7 0.77 1.75 0.033 24. BD ( 1) C 8- H 15 110. RY ( 1) C 9 0.81 1.74 0.033 25. BD ( 1) C 9- C 10 45. BD*( 1) C 8- C 9 1.72 1.16 0.040 25. BD ( 1) C 9- C 10 47. BD*( 1) C 8- H 15 2.10 1.05 0.042 25. BD ( 1) C 9- C 10 49. BD*( 1) C 9- H 14 1.15 1.05 0.031 25. BD ( 1) C 9- C 10 50. BD*( 1) C 10- C 11 1.84 1.17 0.041 25. BD ( 1) C 9- C 10 52. BD*( 1) C 10- H 13 1.10 1.05 0.030 25. BD ( 1) C 9- C 10 53. BD*( 1) C 11- H 12 1.86 1.05 0.039 25. BD ( 1) C 9- C 10 100. RY ( 1) C 8 0.99 1.84 0.038 25. BD ( 1) C 9- C 10 101. RY ( 2) C 8 0.87 1.30 0.030 25. BD ( 1) C 9- C 10 130. RY ( 1) C 11 1.10 1.85 0.040 25. BD ( 1) C 9- C 10 131. RY ( 2) C 11 0.69 1.46 0.028 25. BD ( 1) C 9- C 10 141. RY ( 1) H 13 0.53 1.16 0.022 26. BD ( 1) C 9- H 14 43. BD*( 1) C 7- C 8 3.02 1.07 0.051 26. BD ( 1) C 9- H 14 45. BD*( 1) C 8- C 9 0.56 1.07 0.022 26. BD ( 1) C 9- H 14 48. BD*( 1) C 9- C 10 0.56 1.07 0.022 26. BD ( 1) C 9- H 14 50. BD*( 1) C 10- C 11 3.02 1.07 0.051 26. BD ( 1) C 9- H 14 100. RY ( 1) C 8 0.73 1.74 0.032 26. BD ( 1) C 9- H 14 120. RY ( 1) C 10 0.73 1.74 0.032 27. BD ( 1) C 10- C 11 38. BD*( 1) N 5- C 6 3.29 1.04 0.052 27. BD ( 1) C 10- C 11 42. BD*( 1) C 6- C 11 2.22 1.13 0.045 27. BD ( 1) C 10- C 11 48. BD*( 1) C 9- C 10 1.92 1.17 0.042 27. BD ( 1) C 10- C 11 49. BD*( 1) C 9- H 14 1.93 1.05 0.040 27. BD ( 1) C 10- C 11 52. BD*( 1) C 10- H 13 1.03 1.05 0.029 27. BD ( 1) C 10- C 11 53. BD*( 1) C 11- H 12 1.34 1.05 0.034 27. BD ( 1) C 10- C 11 80. RY ( 1) C 6 0.84 1.75 0.034 27. BD ( 1) C 10- C 11 81. RY ( 2) C 6 0.98 1.90 0.038 27. BD ( 1) C 10- C 11 110. RY ( 1) C 9 1.01 1.84 0.039 27. BD ( 1) C 10- C 11 111. RY ( 2) C 9 0.72 1.30 0.027 27. BD ( 1) C 10- C 11 140. RY ( 1) H 12 0.54 1.23 0.023 28. BD ( 2) C 10- C 11 41. BD*( 2) C 6- C 7 22.47 0.28 0.070 28. BD ( 2) C 10- C 11 46. BD*( 2) C 8- C 9 16.78 0.29 0.062 28. BD ( 2) C 10- C 11 84. RY ( 5) C 6 0.80 1.60 0.032 28. BD ( 2) C 10- C 11 112. RY ( 3) C 9 1.02 0.96 0.028 28. BD ( 2) C 10- C 11 113. RY ( 4) C 9 0.55 2.16 0.031 29. BD ( 1) C 10- H 13 42. BD*( 1) C 6- C 11 3.60 1.04 0.055 29. BD ( 1) C 10- H 13 45. BD*( 1) C 8- C 9 2.96 1.07 0.050 29. BD ( 1) C 10- H 13 50. BD*( 1) C 10- C 11 0.56 1.08 0.022 29. BD ( 1) C 10- H 13 110. RY ( 1) C 9 0.81 1.74 0.033 29. BD ( 1) C 10- H 13 130. RY ( 1) C 11 0.77 1.75 0.033 30. BD ( 1) C 11- H 12 38. BD*( 1) N 5- C 6 0.70 0.95 0.023 30. BD ( 1) C 11- H 12 40. BD*( 1) C 6- C 7 3.24 1.04 0.052 30. BD ( 1) C 11- H 12 42. BD*( 1) C 6- C 11 0.55 1.04 0.021 30. BD ( 1) C 11- H 12 48. BD*( 1) C 9- C 10 3.17 1.07 0.052 30. BD ( 1) C 11- H 12 50. BD*( 1) C 10- C 11 0.68 1.08 0.024 30. BD ( 1) C 11- H 12 81. RY ( 2) C 6 0.78 1.81 0.033 30. BD ( 1) C 11- H 12 120. RY ( 1) C 10 0.93 1.75 0.036 31. BD ( 1) C 17- H 18 37. BD*( 1) C 1- N 5 2.40 0.85 0.040 31. BD ( 1) C 17- H 18 70. RY ( 1) N 5 0.54 1.40 0.025 32. BD ( 1) C 17- H 19 70. RY ( 1) N 5 0.89 1.40 0.031 33. BD ( 1) C 17- H 20 38. BD*( 1) N 5- C 6 3.32 0.97 0.051 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H11N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.21428 2. CR ( 1) N 5 2.00000 -14.34688 3. CR ( 1) C 6 2.00000 -10.21811 4. CR ( 1) C 7 2.00000 -10.17216 5. CR ( 1) C 8 2.00000 -10.17695 6. CR ( 1) C 9 2.00000 -10.16746 7. CR ( 1) C 10 2.00000 -10.17695 8. CR ( 1) C 11 2.00000 -10.17216 9. CR ( 1) C 17 2.00000 -10.21428 10. LP ( 1) N 5 1.74907 -0.22814 41(v),36(v),55(v),34(v) 54(v),82(v),58(v),146(v) 11. BD ( 1) C 1- H 2 1.99037 -0.48099 39(v),70(v) 12. BD ( 1) C 1- H 3 1.99040 -0.48651 38(v) 13. BD ( 1) C 1- H 4 1.99362 -0.47909 70(v) 14. BD ( 1) C 1- N 5 1.98810 -0.62940 40(v),80(v),38(g),54(v) 145(v) 15. BD ( 1) N 5- C 6 1.98543 -0.67243 40(g),42(g),43(v),50(v) 57(v),145(v),37(g),39(g) 35(v),56(v) 16. BD ( 1) N 5- C 17 1.98810 -0.62940 42(v),80(v),38(g),34(v) 57(v) 17. BD ( 1) C 6- C 7 1.97452 -0.56837 37(v),42(g),43(g),53(v) 47(v),100(v),44(g),38(g) 71(v),101(v),130(v) 18. BD ( 2) C 6- C 7 1.63326 -0.22785 46(v),51(v),103(v),132(v) 70(v),133(v),102(v) 19. BD ( 1) C 6- C 11 1.97452 -0.56837 39(v),40(g),50(g),44(v) 52(v),120(v),53(g),38(g) 71(v),121(v),90(v) 20. BD ( 1) C 7- C 8 1.97866 -0.56596 38(v),40(g),49(v),45(g) 44(g),47(g),110(v),81(v) 80(v),111(v),144(v) 21. BD ( 1) C 7- H 16 1.98098 -0.47137 42(v),45(v),100(v),81(v) 38(v),43(g),40(g) 22. BD ( 1) C 8- C 9 1.98059 -0.56210 52(v),44(v),43(g),48(g) 49(g),47(g),90(v),120(v) 121(v),91(v),143(v) 23. BD ( 2) C 8- C 9 1.67674 -0.22437 51(v),41(v),123(v),92(v) 93(v) 24. BD ( 1) C 8- H 15 1.98286 -0.46800 40(v),48(v),110(v),90(v) 43(g) 25. BD ( 1) C 9- C 10 1.98059 -0.56210 47(v),53(v),50(g),45(g) 49(g),52(g),130(v),100(v) 101(v),131(v),141(v) 26. BD ( 1) C 9- H 14 1.98398 -0.46624 43(v),50(v),100(v),120(v) 45(g),48(g) 27. BD ( 1) C 10- C 11 1.97866 -0.56596 38(v),42(g),49(v),48(g) 53(g),52(g),110(v),81(v) 80(v),111(v),140(v) 28. BD ( 2) C 10- C 11 1.71640 -0.22952 41(v),46(v),112(v),84(v) 113(v) 29. BD ( 1) C 10- H 13 1.98286 -0.46800 42(v),45(v),110(v),130(v) 50(g) 30. BD ( 1) C 11- H 12 1.98099 -0.47137 40(v),48(v),120(v),81(v) 38(v),50(g),42(g) 31. BD ( 1) C 17- H 18 1.99037 -0.48099 37(v),70(v) 32. BD ( 1) C 17- H 19 1.99362 -0.47909 70(v) 33. BD ( 1) C 17- H 20 1.99040 -0.48651 38(v) ------ non-Lewis ---------------------------------- 34. BD*( 1) C 1- H 2 0.01517 0.44583 35. BD*( 1) C 1- H 3 0.00538 0.45051 36. BD*( 1) C 1- H 4 0.02491 0.43622 37. BD*( 1) C 1- N 5 0.01343 0.36619 38. BD*( 1) N 5- C 6 0.02987 0.47855 39. BD*( 1) N 5- C 17 0.01343 0.36619 40. BD*( 1) C 6- C 7 0.02147 0.56888 41. BD*( 2) C 6- C 7 0.42521 0.04605 42. BD*( 1) C 6- C 11 0.02146 0.56888 43. BD*( 1) C 7- C 8 0.01315 0.60766 44. BD*( 1) C 7- H 16 0.01238 0.48332 45. BD*( 1) C 8- C 9 0.01508 0.60214 46. BD*( 2) C 8- C 9 0.36354 0.05549 47. BD*( 1) C 8- H 15 0.01212 0.48332 48. BD*( 1) C 9- C 10 0.01508 0.60215 49. BD*( 1) C 9- H 14 0.01237 0.48742 50. BD*( 1) C 10- C 11 0.01315 0.60766 51. BD*( 2) C 10- C 11 0.35088 0.05293 52. BD*( 1) C 10- H 13 0.01212 0.48332 53. BD*( 1) C 11- H 12 0.01238 0.48332 54. BD*( 1) C 17- H 18 0.01517 0.44583 55. BD*( 1) C 17- H 19 0.02491 0.43622 56. BD*( 1) C 17- H 20 0.00538 0.45051 57. RY ( 1) C 1 0.00224 0.93541 58. RY ( 2) C 1 0.00173 1.50729 59. RY ( 3) C 1 0.00060 0.89454 60. RY ( 4) C 1 0.00039 1.21866 61. RY ( 5) C 1 0.00008 1.67601 62. RY ( 6) C 1 0.00002 2.09631 63. RY ( 7) C 1 0.00001 1.92307 64. RY ( 8) C 1 0.00000 2.72340 65. RY ( 9) C 1 0.00000 2.84372 66. RY (10) C 1 0.00000 1.90261 67. RY ( 1) H 2 0.00144 0.68678 68. RY ( 1) H 3 0.00064 0.65757 69. RY ( 1) H 4 0.00273 0.65847 70. RY ( 1) N 5 0.00455 0.92001 71. RY ( 2) N 5 0.00171 1.66130 72. RY ( 3) N 5 0.00085 1.80190 73. RY ( 4) N 5 0.00042 1.96395 74. RY ( 5) N 5 0.00035 1.96292 75. RY ( 6) N 5 0.00027 1.96629 76. RY ( 7) N 5 0.00008 1.94572 77. RY ( 8) N 5 0.00008 2.10361 78. RY ( 9) N 5 0.00001 3.28456 79. RY (10) N 5 0.00000 2.45451 80. RY ( 1) C 6 0.00604 1.18259 81. RY ( 2) C 6 0.00367 1.33405 82. RY ( 3) C 6 0.00236 1.51961 83. RY ( 4) C 6 0.00073 1.90912 84. RY ( 5) C 6 0.00044 1.36829 85. RY ( 6) C 6 0.00038 0.95062 86. RY ( 7) C 6 0.00010 2.40877 87. RY ( 8) C 6 0.00008 3.00588 88. RY ( 9) C 6 0.00002 3.29458 89. RY (10) C 6 0.00000 2.34214 90. RY ( 1) C 7 0.00394 1.28502 91. RY ( 2) C 7 0.00209 0.89502 92. RY ( 3) C 7 0.00087 0.70520 93. RY ( 4) C 7 0.00056 1.92777 94. RY ( 5) C 7 0.00019 1.15186 95. RY ( 6) C 7 0.00007 2.51449 96. RY ( 7) C 7 0.00003 3.90717 97. RY ( 8) C 7 0.00002 1.80314 98. RY ( 9) C 7 0.00001 2.33892 99. RY (10) C 7 0.00000 2.33528 100. RY ( 1) C 8 0.00474 1.27604 101. RY ( 2) C 8 0.00224 0.74263 102. RY ( 3) C 8 0.00084 1.96931 103. RY ( 4) C 8 0.00037 0.73516 104. RY ( 5) C 8 0.00016 1.28980 105. RY ( 6) C 8 0.00011 2.14075 106. RY ( 7) C 8 0.00004 4.17160 107. RY ( 8) C 8 0.00000 2.12967 108. RY ( 9) C 8 0.00000 1.80482 109. RY (10) C 8 0.00000 2.36564 110. RY ( 1) C 9 0.00465 1.27134 111. RY ( 2) C 9 0.00194 0.72981 112. RY ( 3) C 9 0.00083 0.73377 113. RY ( 4) C 9 0.00056 1.92694 114. RY ( 5) C 9 0.00011 2.36930 115. RY ( 6) C 9 0.00008 1.50554 116. RY ( 7) C 9 0.00003 3.67341 117. RY ( 8) C 9 0.00000 2.28787 118. RY ( 9) C 9 0.00000 1.82936 119. RY (10) C 9 0.00000 2.28028 120. RY ( 1) C 10 0.00474 1.27604 121. RY ( 2) C 10 0.00224 0.74262 122. RY ( 3) C 10 0.00084 1.95445 123. RY ( 4) C 10 0.00036 0.74942 124. RY ( 5) C 10 0.00016 1.28978 125. RY ( 6) C 10 0.00011 2.14076 126. RY ( 7) C 10 0.00004 4.17162 127. RY ( 8) C 10 0.00000 2.13026 128. RY ( 9) C 10 0.00000 1.80474 129. RY (10) C 10 0.00000 2.36566 130. RY ( 1) C 11 0.00394 1.28500 131. RY ( 2) C 11 0.00209 0.89507 132. RY ( 3) C 11 0.00086 0.70027 133. RY ( 4) C 11 0.00054 1.93255 134. RY ( 5) C 11 0.00019 1.15184 135. RY ( 6) C 11 0.00007 2.51449 136. RY ( 7) C 11 0.00003 3.90715 137. RY ( 8) C 11 0.00002 1.80318 138. RY ( 9) C 11 0.00001 2.33894 139. RY (10) C 11 0.00000 2.33529 140. RY ( 1) H 12 0.00087 0.66763 141. RY ( 1) H 13 0.00085 0.59616 142. RY ( 1) H 14 0.00077 0.59613 143. RY ( 1) H 15 0.00085 0.59616 144. RY ( 1) H 16 0.00087 0.66763 145. RY ( 1) C 17 0.00224 0.93541 146. RY ( 2) C 17 0.00173 1.50729 147. RY ( 3) C 17 0.00060 0.89454 148. RY ( 4) C 17 0.00039 1.21866 149. RY ( 5) C 17 0.00008 1.67601 150. RY ( 6) C 17 0.00002 2.09631 151. RY ( 7) C 17 0.00001 1.92307 152. RY ( 8) C 17 0.00000 2.72340 153. RY ( 9) C 17 0.00000 2.84372 154. RY (10) C 17 0.00000 1.90261 155. RY ( 1) H 18 0.00144 0.68678 156. RY ( 1) H 19 0.00273 0.65847 157. RY ( 1) H 20 0.00064 0.65757 ------------------------------- Total Lewis 64.46507 ( 97.6744%) Valence non-Lewis 1.44804 ( 2.1940%) Rydberg non-Lewis 0.08689 ( 0.1316%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 5 1 END BOND S 1 2 S 1 3 S 1 4 S 1 5 S 5 6 S 5 17 D 6 7 S 6 11 S 7 8 S 7 16 D 8 9 S 8 15 S 9 10 S 9 14 D 10 11 S 10 13 S 11 12 S 17 18 S 17 19 S 17 20 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3363398 words of 99913456 available 65 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 65 bonding pattern(s); 17 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 99.69 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Delocalization list threshold set to 99.69 kcal/mol for reference 5 Delocalization list threshold set to 2.45 kcal/mol for reference 6 Delocalization list threshold set to 99.69 kcal/mol for reference 7 Delocalization list threshold set to 34.47 kcal/mol for reference 8 Delocalization list threshold set to 1.01 kcal/mol for reference 9 Delocalization list threshold set to 1.09 kcal/mol for reference 10 Delocalization list threshold set to 1.35 kcal/mol for reference 11 Delocalization list threshold set to 1.09 kcal/mol for reference 12 Delocalization list threshold set to 1.09 kcal/mol for reference 13 Delocalization list threshold set to 2.45 kcal/mol for reference 14 Delocalization list threshold set to 99.69 kcal/mol for reference 15 Delocalization list threshold set to 1.01 kcal/mol for reference 16 Delocalization list threshold set to 34.47 kcal/mol for reference 17 Reference 1: rho*=1.53493, f(w)=0.97300 converged after 88 iterations Reference 2: rho*=1.53493, f(w)=0.97300 converged after 88 iterations Reference 3: rho*=2.18773, f(w)=0.56414 converged after 2 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 4: rho*=2.14808, f(w)=0.92477 converged after 112 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.18773, f(w)=0.56414 converged after 2 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 6: rho*=1.90563, f(w)=0.95166 converged after 78 iterations Warning: reference structure has lower weight than 3 of the secondaries Reference 7: rho*=2.08978, f(w)=0.63384 converged after 9 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 8: rho*=2.17295, f(w)=0.67322 converged after 18 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 9: rho*=2.17295, f(w)=0.96016 converged after 107 iterations low weight, neglected in multi-reference treatment Reference 10: rho*=1.89295, f(w)=0.84117 converged after 135 iterations low weight, neglected in multi-reference treatment Reference 11: rho*=2.07711, f(w)=0.97555 converged after 110 iterations low weight, neglected in multi-reference treatment Reference 12: rho*=2.16027, f(w)=0.58425 converged after 128 iterations low weight, neglected in multi-reference treatment Reference 13: rho*=2.16027, f(w)=0.58425 converged after 129 iterations low weight, neglected in multi-reference treatment Reference 14: rho*=1.90563, f(w)=0.95166 converged after 78 iterations Warning: reference structure has lower weight than 3 of the secondaries Reference 15: rho*=2.08978, f(w)=0.63384 converged after 9 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 16: rho*=2.17295, f(w)=0.96027 converged after 365 iterations low weight, neglected in multi-reference treatment Reference 17: rho*=2.17295, f(w)=0.67322 converged after 18 iterations Warning: reference structure has lower weight than 1 of the secondaries Multi-ref(10): D(W)=0.03538, F(W)=0.31099 converged after 132 iterations 15 reference structures have low weight (<35.0% of 15.3%); discarded Multi-ref( 2): D(W)=0.03584, F(W)=0.30204 converged after 215 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 1.53493 0.07270 0.97300 0.97922 0.97922 2 0.50000 1.53493 0.07270 0.97300 0.97922 0.97922 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 2. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. N 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 6. C 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 1 0 8. C 0 0 0 0 0 0 1 0 2 0 0 0 0 0 1 0 0 9. C 0 0 0 0 0 0 0 2 0 1 0 0 0 1 0 0 0 10. C 0 0 0 0 0 0 0 0 1 0 2 0 1 0 0 0 0 11. C 0 0 0 0 0 1 0 0 0 2 0 1 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 17. C 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 19. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 20. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Atom 18 19 20 ---- --- --- --- 1. C 0 0 0 2. H 0 0 0 3. H 0 0 0 4. H 0 0 0 5. N 0 0 0 6. C 0 0 0 7. C 0 0 0 8. C 0 0 0 9. C 0 0 0 10. C 0 0 0 11. C 0 0 0 12. H 0 0 0 13. H 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. C 1 1 1 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 28.60 2* 28.60 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11) 3 5.77 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9 4 4.40 N 5- C 6, ( C 6- C 7), ( N 5), C 7 5 4.40 N 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( N 5), C 11 6 2.86 ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 7 2.86 ( C 6- C 7), C 6- C 11, ( C 10- C 11), C 7 8 2.60 ( C 6- C 7), C 6- C 11, ( C 10- C 11), C 10 9 2.60 ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 8 10 0.64 ( C 1- H 4), C 1- N 5, H 4, ( N 5) 11 0.64 N 5- C 17, ( C 17- H 19), ( N 5), H 19 12 0.64 ( C 1- H 4), C 1- N 5, ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 4, ( N 5) 13 0.64 N 5- C 17, ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 17- H 19), ( N 5), H 19 14 0.62 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 6 15 0.39 ( C 1- H 2), C 1- N 5, H 2, ( N 5) 16 0.39 N 5- C 17, ( C 17- H 18), ( N 5), H 18 17 0.39 ( C 1- H 2), C 1- N 5, ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 2, ( N 5) 18 0.39 N 5- C 17, ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 17- H 18), ( N 5), H 18 19 0.26 C 7- C 8, ( C 7- H 16), ( C 8- C 9), C 9 20 0.26 ( C 9- C 10), C 10- C 11, ( C 11- H 12), C 9 21 0.26 ( C 6- C 7), C 6- C 11, C 7- C 8, C 7- C 8, ( C 7- H 16), ( C 8- C 9), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 9 22 0.26 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), ( C 11- H 12), C 9 23 0.21 ( C 1- N 5), N 5- C 6, ( C 6- C 7), C 1 24 0.21 N 5- C 6, ( N 5- C 17), ( C 6- C 11), C 17 25 0.21 ( C 1- N 5), N 5- C 6, ( C 6- C 7), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 1 26 0.21 N 5- C 6, ( N 5- C 17), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 17 27 0.20 ( C 1- H 3), C 1- N 5, ( N 5- C 6), C 6 28 0.20 ( N 5- C 6), N 5- C 17, ( C 17- H 20), C 6 29 0.20 ( C 1- H 3), C 1- N 5, ( N 5- C 6), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 6 30 0.20 ( N 5- C 6), N 5- C 17, ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 17- H 20), C 6 31 0.20 ( C 1- N 5), N 5- C 6, ( C 6- C 7), C 7 32 0.20 N 5- C 6, ( N 5- C 17), ( C 6- C 11), C 11 33 0.20 C 8- C 9, ( C 8- H 15), ( C 9- C 10), C 10 34 0.20 ( C 8- C 9), C 9- C 10, ( C 10- H 13), C 8 35 0.20 ( C 1- N 5), N 5- C 6, ( C 6- C 7), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 7 36 0.20 N 5- C 6, ( N 5- C 17), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 37 0.20 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- H 15), ( C 10- C 11), C 10 38 0.20 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 10- C 11), ( C 10- H 13), C 8 39 0.18 ( C 1- H 2), C 1- N 5, ( N 5- C 17), C 17 40 0.18 ( C 1- N 5), N 5- C 17, ( C 17- H 18), C 1 41 0.18 ( C 1- H 2), C 1- N 5, ( N 5- C 17), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 17 42 0.18 ( C 1- N 5), N 5- C 17, ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 17- H 18), C 1 43 0.17 ( C 7- C 8), C 8- C 9, ( C 9- H 14), C 7 44 0.17 C 9- C 10, ( C 9- H 14), ( C 10- C 11), C 11 45 0.17 ( C 6- C 7), C 6- C 11, C 9- C 10, ( C 9- H 14), ( C 10- C 11), C 7 46 0.17 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 9- H 14), ( C 10- C 11), ( C 10- C 11), C 11 47 0.15 ( C 6- C 7), C 7- C 8, ( C 8- H 15), C 6 48 0.15 ( C 6- C 11), C 10- C 11, ( C 10- H 13), C 6 49 0.15 ( C 6- C 7), ( C 6- C 7), C 6- C 11, C 7- C 8, C 7- C 8, ( C 8- C 9), ( C 8- H 15), C 9- C 10, ( C 10- C 11), C 6 50 0.15 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- H 13), C 6 51 0.15 ( N 5- C 6), C 6- C 7, ( C 7- C 8), N 5 52 0.15 ( N 5- C 6), C 6- C 11, ( C 10- C 11), N 5 53 0.15 ( N 5- C 6), C 6- C 11, ( C 8- C 9), C 9- C 10, ( C 10- C 11), N 5 54 0.15 ( N 5- C 6), ( C 6- C 7), C 6- C 11, C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 10- C 11), N 5 55 0.14 ( N 5- C 6), ( C 6- C 7), C 6, C 7 56 0.14 ( N 5- C 6), ( C 6- C 11), C 6, C 11 57 0.14 ( N 5- C 6), ( C 6- C 7), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 6, C 7 58 0.14 ( N 5- C 6), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 6, C 11 59 0.13 C 6- C 7, ( C 6- C 11), ( C 7- H 16), C 11 60 0.13 ( C 6- C 7), C 6- C 11, ( C 11- H 12), C 7 61 0.13 C 7- C 8, ( C 7- H 16), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 62 0.13 ( C 6- C 7), ( C 6- C 7), C 6- C 11, C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 11- H 12), C 7 63 0.12 ( C 7- C 8), ( C 7- H 16), C 7, H 16 64 0.12 ( C 10- C 11), ( C 11- H 12), C 11, H 12 65 0.12 ( C 6- C 7), C 6- C 11, ( C 7- H 16), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 7, H 16 66 0.12 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 10- C 11), ( C 11- H 12), C 11, H 12 67 0.11 ( C 7- C 8), ( C 8- H 15), C 8, H 15 68 0.11 ( C 10- C 11), ( C 10- H 13), C 10, H 13 69 0.11 ( C 6- C 7), C 6- C 11, ( C 8- C 9), ( C 8- H 15), C 9- C 10, ( C 10- C 11), C 8, H 15 70 0.11 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 10- C 11), ( C 10- H 13), C 10, H 13 71 0.10 ( C 7- C 8), C 8- C 9, ( C 9- H 14), H 14 72 0.10 C 9- C 10, ( C 9- H 14), ( C 10- C 11), H 14 73 0.10 ( C 6- C 7), C 6- C 11, C 9- C 10, ( C 9- H 14), ( C 10- C 11), H 14 74 0.10 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 9- H 14), ( C 10- C 11), ( C 10- C 11), H 14 75 0.10 ( C 6- C 7), ( C 7- C 8), C 7, C 8 76 0.10 ( C 6- C 11), ( C 10- C 11), C 10, C 11 77 0.10 ( C 6- C 7), ( C 6- C 7), C 6- C 11, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 7, C 8 78 0.10 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 10, C 11 79 0.10 ( C 7- C 8), ( C 8- C 9), C 7, C 8 80 0.10 ( C 9- C 10), ( C 10- C 11), C 10, C 11 81 0.10 ( C 6- C 7), C 6- C 11, ( C 8- C 9), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 7, C 8 82 0.10 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), ( C 10- C 11), ( C 10- C 11), C 10, C 11 83-130 2.47 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0078 0.9885 0.9960 0.9873 1.0164 0.0000 0.0000 0.0000 0.0000 c --- 0.7574 0.7656 0.7629 0.7524 0.0000 0.0000 0.0000 0.0000 i --- 0.2311 0.2303 0.2244 0.2640 0.0000 0.0000 0.0000 0.0000 2. H t 0.9885 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7574 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2311 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. H t 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7656 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2303 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.9873 0.0000 0.0000 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7629 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2244 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. N t 1.0164 0.0000 0.0000 0.0000 0.8787 1.0830 0.0000 0.0000 0.0000 c 0.7524 0.0000 0.0000 0.0000 --- 0.7693 0.0000 0.0000 0.0000 i 0.2640 0.0000 0.0000 0.0000 --- 0.3137 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0830 0.0277 1.4070 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7693 --- 1.3201 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.3137 --- 0.0869 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4070 0.0935 1.4714 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3201 --- 1.3974 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0869 --- 0.0740 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4714 0.0382 1.4612 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3974 --- 1.3934 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0740 --- 0.0679 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4612 0.0712 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3934 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0679 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4612 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3934 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0679 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4070 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3201 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0869 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9860 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7518 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2342 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9859 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7515 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2345 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9850 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7522 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2328 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 1.0164 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7524 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2640 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0164 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7524 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2640 0.0000 6. C t 0.0000 1.4070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.3201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9850 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7522 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2328 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9859 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7515 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2345 0.0000 0.0000 0.0000 9. C t 1.4612 0.0000 0.0000 0.0000 0.9860 0.0000 0.0000 0.0000 0.0000 c 1.3934 0.0000 0.0000 0.0000 0.7518 0.0000 0.0000 0.0000 0.0000 i 0.0679 0.0000 0.0000 0.0000 0.2342 0.0000 0.0000 0.0000 0.0000 10. C t 0.0382 1.4714 0.0000 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.3974 0.0000 0.7515 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0740 0.0000 0.2345 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 1.4714 0.0935 0.9850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.3974 --- 0.7522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0740 --- 0.2328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9850 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7522 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2328 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9859 0.0000 0.0000 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7515 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2345 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0070 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.9885 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.7574 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.2311 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9885 0.0078 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7574 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2311 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9873 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7629 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2244 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9960 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7656 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2303 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 2. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. N t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. C t 0.9873 0.9960 c 0.7629 0.7656 i 0.2244 0.2303 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0127 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0000 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9882 3.0383 0.9499 2. H 0.9885 0.7574 0.2311 3. H 0.9960 0.7656 0.2303 4. H 0.9873 0.7629 0.2244 5. N 3.1158 2.2741 0.8417 6. C 3.8970 3.4096 0.4874 7. C 3.8635 3.4697 0.3937 8. C 3.9186 3.5422 0.3764 9. C 3.9085 3.5385 0.3700 10. C 3.9186 3.5422 0.3764 11. C 3.8635 3.4697 0.3937 12. H 0.9850 0.7522 0.2328 13. H 0.9859 0.7515 0.2345 14. H 0.9860 0.7518 0.2342 15. H 0.9859 0.7515 0.2345 16. H 0.9850 0.7522 0.2328 17. C 3.9882 3.0383 0.9499 18. H 0.9885 0.7574 0.2311 19. H 0.9873 0.7629 0.2244 20. H 0.9960 0.7656 0.2303 $NRTSTR STR ! Wgt = 28.60% LONE 5 1 END BOND S 1 2 S 1 3 S 1 4 S 1 5 S 5 6 S 5 17 D 6 7 S 6 11 S 7 8 S 7 16 D 8 9 S 8 15 S 9 10 S 9 14 D 10 11 S 10 13 S 11 12 S 17 18 S 17 19 S 17 20 END END STR ! Wgt = 28.60% LONE 5 1 END BOND S 1 2 S 1 3 S 1 4 S 1 5 S 5 6 S 5 17 S 6 7 D 6 11 D 7 8 S 7 16 S 8 9 S 8 15 D 9 10 S 9 14 S 10 11 S 10 13 S 11 12 S 17 18 S 17 19 S 17 20 END END $END Maximum scratch memory used by NBO was 3512809 words Maximum scratch memory used by G09NBO was 138121 words Read Unf file /scratch/webmo-13362/151902/Gau-26472.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C8H11N dimethylaniline NAtoms= 20 NBasis= 157 NBsUse= 157 ICharg= 0 Multip= 1 NE= 66 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 N= 20 0 0 0 0 Recovered energy= -366.215195175 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C8H11N1\BESSELMAN\13-Aug-2017\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C8H11N dimethylaniline\\0,1\C\H,1,1.096378076\H,1,1.092126144,2,107.3 930051\H,1,1.102743877,2,107.9123402,3,-116.4882676,0\N,1,1.452385092, 2,110.9464037,3,119.1018972,0\C,5,1.39399034,1,119.0995006,2,61.138192 65,0\C,6,1.413501855,5,121.3087743,1,168.7511488,0\C,7,1.392790182,6,1 20.9213603,5,178.3062599,0\C,8,1.395129342,7,121.1862833,6,0.47513947, 0\C,9,1.395129342,8,118.3943609,7,0.2209554,0\C,6,1.413501855,7,117.38 00069,8,-1.13207725,0\H,11,1.083509208,6,120.3568475,7,-178.8556549,0\ H,10,1.087477815,11,118.7760179,6,179.8398707,0\H,9,1.085985951,10,120 .802281,11,-179.846362,0\H,8,1.087477815,7,118.7760179,6,-179.8398707, 0\H,7,1.083509208,8,118.7217911,9,-179.5127894,0\C,5,1.452385092,6,119 .0995006,7,11.83260108,0\H,17,1.096378076,5,110.9464037,6,-61.13819265 ,0\H,17,1.102743877,18,107.9123402,5,-124.4098353,0\H,17,1.092126144,1 8,107.3930051,19,-116.4882676,0\\Version=EM64L-G09RevD.01\State=1-A'\H F=-366.2151952\RMSD=3.937e-09\Dipole=0.6520506,0.2062864,-0.2557576\Qu adrupole=2.0344665,-0.9415277,-1.0929387,1.6488027,-1.7717225,2.728468 3\PG=CS [SG(C2H1N1),X(C6H10)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 9 minutes 10.1 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Aug 13 11:56:27 2017.