Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200921/Gau-17588.inp" -scrdir="/scratch/webmo-13362/200921/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17589. 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 22-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N M062X/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=-55/1,2,3; 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; -------- Vanillin -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 H 7 B10 6 A9 5 D8 0 H 6 B11 7 A10 8 D9 0 C 5 B12 6 A11 7 D10 0 O 13 B13 5 A12 6 D11 0 H 13 B14 5 A13 6 D12 0 H 4 B15 3 A14 8 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.41238 B2 1.36675 B3 1.3832 B4 1.40216 B5 1.39362 B6 1.389 B7 1.40947 B8 1.34931 B9 0.97178 B10 1.08458 B11 1.08522 B12 1.47631 B13 1.20951 B14 1.11173 B15 1.08639 B16 1.08953 B17 1.09624 B18 1.09624 A1 117.06519 A2 126.35224 A3 119.45678 A4 120.4293 A5 120.15926 A6 120.02515 A7 119.69525 A8 107.69699 A9 122.01835 A10 121.28105 A11 120.12326 A12 124.54452 A13 114.82021 A14 121.06484 A15 106.34597 A16 110.88196 A17 110.88196 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 0. D8 180. D9 180. D10 180. D11 0. D12 180. D13 180. D14 180. D15 -60.92329 D16 60.92329 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.412382 3 6 0 1.217080 0.000000 2.034261 4 6 0 2.454061 0.000000 1.415297 5 6 0 3.617044 0.000000 2.198577 6 6 0 3.531204 0.000000 3.589555 7 6 0 2.289527 0.000000 4.212097 8 6 0 1.132444 0.000000 3.441188 9 8 0 -0.077686 0.000000 4.038028 10 1 0 -0.752128 0.000000 3.338394 11 1 0 2.187639 0.000000 5.291883 12 1 0 4.450605 0.000000 4.166093 13 6 0 4.937182 0.000000 1.537735 14 8 0 5.996441 0.000000 2.121598 15 1 0 4.902811 0.000000 0.426535 16 1 0 2.538963 0.000000 0.332227 17 1 0 -1.045491 0.000000 -0.306634 18 1 0 0.497760 0.895154 -0.390749 19 1 0 0.497760 -0.895154 -0.390749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412382 0.000000 3 C 2.370549 1.366754 0.000000 4 C 2.832928 2.454063 1.383198 0.000000 5 C 4.232818 3.701501 2.405582 1.402162 0.000000 6 C 5.035306 4.148432 2.788209 2.426444 1.393623 7 C 4.794132 3.616675 2.427574 2.801636 2.411756 8 C 3.622734 2.323463 1.409470 2.418864 2.778006 9 O 4.038776 2.626795 2.385688 3.645334 4.127301 10 H 3.422072 2.067661 2.361895 3.738710 4.515401 11 H 5.726237 4.453795 3.399130 3.885730 3.407600 12 H 6.096246 5.233623 3.873034 3.398980 2.136806 13 C 5.171112 4.938773 3.753092 2.486138 1.476306 14 O 6.360699 6.038236 4.780159 3.612107 2.380642 15 H 4.921330 5.000945 4.021118 2.640838 2.189368 16 H 2.560607 2.759179 2.155062 1.086393 2.155347 17 H 1.089530 2.011981 3.255613 3.900245 5.292950 18 H 1.096244 2.073728 2.683169 2.808954 4.151608 19 H 1.096244 2.073728 2.683169 2.808954 4.151608 6 7 8 9 10 6 C 0.000000 7 C 1.389001 0.000000 8 C 2.403344 1.390375 0.000000 9 O 3.636650 2.373604 1.349309 0.000000 10 H 4.290690 3.164652 1.887374 0.971781 0.000000 11 H 2.168661 1.084582 2.130377 2.589179 3.529638 12 H 1.085216 2.161568 3.396422 4.530102 5.268161 13 C 2.487316 3.763283 4.254311 5.603604 5.967464 14 O 2.869196 4.255749 5.039820 6.369280 6.857389 15 H 3.447608 4.599972 4.827400 6.152092 6.360602 16 H 3.405103 3.887880 3.412320 4.536498 4.457390 17 H 6.010526 5.616162 4.334693 4.451150 3.656814 18 H 5.083887 5.019754 3.985959 4.554834 4.033613 19 H 5.083887 5.019754 3.985959 4.554834 4.033613 11 12 13 14 15 11 H 0.000000 12 H 2.527532 0.000000 13 C 4.653345 2.673018 0.000000 14 O 4.955571 2.563117 1.209515 0.000000 15 H 5.571694 3.766800 1.111731 2.017243 0.000000 16 H 4.972083 4.284029 2.684158 3.893071 2.365728 17 H 6.465022 7.086068 6.260517 7.448833 5.993315 18 H 5.995774 6.098451 4.922278 6.111357 4.568777 19 H 5.995774 6.098451 4.922278 6.111357 4.568777 16 17 18 19 16 H 0.000000 17 H 3.640942 0.000000 18 H 2.343183 1.786057 0.000000 19 H 2.343183 1.786057 1.790308 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753013 1.585022 0.000000 2 8 0 -2.355864 0.229627 0.000000 3 6 0 -1.013024 -0.024928 0.000000 4 6 0 0.000000 0.916889 0.000000 5 6 0 1.336310 0.492233 0.000000 6 6 0 1.645064 -0.866758 0.000000 7 6 0 0.628539 -1.813331 0.000000 8 6 0 -0.698630 -1.398887 0.000000 9 8 0 -1.692108 -2.311924 0.000000 10 1 0 -2.536068 -1.830166 0.000000 11 1 0 0.834388 -2.878199 0.000000 12 1 0 2.689486 -1.161507 0.000000 13 6 0 2.417360 1.497623 0.000000 14 8 0 3.598057 1.235171 0.000000 15 1 0 2.071916 2.554323 0.000000 16 1 0 -0.223073 1.980133 0.000000 17 1 0 -3.842543 1.585301 0.000000 18 1 0 -2.385212 2.099971 0.895154 19 1 0 -2.385212 2.099971 -0.895154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9053880 0.7773032 0.5540366 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 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 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 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 **** 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 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 **** 14 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 583.4608885028 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 181 RedAO= T EigKep= 5.32D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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") (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -535.095074927 A.U. after 17 cycles NFock= 17 Conv=0.74D-08 -V/T= 2.0082 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") 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') (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 -- -19.69576 -19.67699 -19.63377 -10.63285 -10.62594 Alpha occ. eigenvalues -- -10.62364 -10.61943 -10.57161 -10.55984 -10.55819 Alpha occ. eigenvalues -- -10.55724 -1.22115 -1.18617 -1.16116 -0.96995 Alpha occ. eigenvalues -- -0.87053 -0.86307 -0.80971 -0.74088 -0.70586 Alpha occ. eigenvalues -- -0.66200 -0.64693 -0.59331 -0.58051 -0.57132 Alpha occ. eigenvalues -- -0.55747 -0.53027 -0.51336 -0.50300 -0.50221 Alpha occ. eigenvalues -- -0.47266 -0.46810 -0.46130 -0.43037 -0.42861 Alpha occ. eigenvalues -- -0.41668 -0.39480 -0.32265 -0.30845 -0.27185 Alpha virt. eigenvalues -- -0.01327 0.03238 0.10117 0.11288 0.12812 Alpha virt. eigenvalues -- 0.16193 0.16514 0.19062 0.19492 0.19944 Alpha virt. eigenvalues -- 0.22050 0.22934 0.23083 0.26312 0.28671 Alpha virt. eigenvalues -- 0.31748 0.34048 0.38815 0.39144 0.42731 Alpha virt. eigenvalues -- 0.44221 0.54544 0.54685 0.55278 0.56445 Alpha virt. eigenvalues -- 0.57621 0.57768 0.59289 0.61057 0.61469 Alpha virt. eigenvalues -- 0.63915 0.65152 0.66831 0.68155 0.68852 Alpha virt. eigenvalues -- 0.69014 0.70802 0.76321 0.76919 0.78384 Alpha virt. eigenvalues -- 0.80553 0.83321 0.86654 0.87618 0.88780 Alpha virt. eigenvalues -- 0.89627 0.91378 0.91385 0.93745 0.95808 Alpha virt. eigenvalues -- 0.97893 0.99141 1.01163 1.01201 1.01994 Alpha virt. eigenvalues -- 1.04592 1.05519 1.08114 1.11665 1.12394 Alpha virt. eigenvalues -- 1.13209 1.14800 1.16742 1.24100 1.26968 Alpha virt. eigenvalues -- 1.27635 1.30726 1.33109 1.36034 1.38457 Alpha virt. eigenvalues -- 1.39462 1.40045 1.44519 1.46604 1.47893 Alpha virt. eigenvalues -- 1.52572 1.53899 1.54490 1.60105 1.65659 Alpha virt. eigenvalues -- 1.70873 1.74800 1.77386 1.78961 1.80371 Alpha virt. eigenvalues -- 1.80789 1.82713 1.88575 1.90537 1.92369 Alpha virt. eigenvalues -- 1.92513 1.96973 1.99100 2.01382 2.02286 Alpha virt. eigenvalues -- 2.05784 2.09941 2.11505 2.12074 2.15533 Alpha virt. eigenvalues -- 2.16037 2.17293 2.26805 2.26878 2.30451 Alpha virt. eigenvalues -- 2.32438 2.33788 2.34353 2.37197 2.40954 Alpha virt. eigenvalues -- 2.45128 2.47406 2.47994 2.57113 2.62120 Alpha virt. eigenvalues -- 2.62521 2.63384 2.67659 2.71067 2.71811 Alpha virt. eigenvalues -- 2.74447 2.80967 2.85625 2.92421 2.96749 Alpha virt. eigenvalues -- 3.01932 3.05417 3.08457 3.26739 3.45518 Alpha virt. eigenvalues -- 3.93993 3.96513 4.11135 4.12196 4.19613 Alpha virt. eigenvalues -- 4.22990 4.29401 4.36336 4.43515 4.59328 Alpha virt. eigenvalues -- 4.97301 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.69576 -19.67699 -19.63377 -10.63285 -10.62594 1 1 C 1S 0.00000 0.00001 0.00000 0.00000 -0.00018 2 2S 0.00020 0.00003 0.00000 -0.00001 -0.00017 3 2PX 0.00011 0.00001 0.00000 -0.00001 -0.00004 4 2PY -0.00048 -0.00002 0.00001 -0.00003 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00028 -0.00009 -0.00004 0.00017 0.00059 7 3PX 0.00017 -0.00007 -0.00001 0.00010 0.00063 8 3PY 0.00038 0.00003 0.00001 -0.00008 -0.00022 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00001 0.00000 -0.00001 -0.00001 11 4YY 0.00024 0.00002 0.00000 0.00002 -0.00003 12 4ZZ 0.00000 0.00001 0.00000 0.00000 -0.00003 13 4XY -0.00011 0.00000 0.00000 -0.00001 -0.00006 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 O 1S 0.99397 0.00004 0.00000 -0.00002 -0.00006 17 2S 0.02285 0.00006 0.00001 -0.00009 -0.00021 18 2PX 0.00081 0.00001 0.00000 -0.00001 0.00000 19 2PY 0.00088 0.00001 -0.00001 0.00003 0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00717 -0.00032 -0.00010 0.00076 0.00163 22 3PX -0.00022 -0.00017 -0.00002 0.00019 0.00025 23 3PY -0.00082 -0.00008 0.00007 -0.00037 -0.00002 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00588 0.00000 0.00001 -0.00006 -0.00018 26 4YY -0.00594 0.00000 0.00001 -0.00006 -0.00010 27 4ZZ -0.00572 0.00003 0.00001 -0.00003 -0.00010 28 4XY 0.00003 0.00000 0.00001 -0.00003 0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00001 0.00002 0.00001 -0.00018 0.15083 32 2S 0.00025 0.00017 0.00005 -0.00028 0.00558 33 2PX -0.00038 0.00001 0.00000 0.00002 -0.00023 34 2PY 0.00004 0.00004 0.00000 0.00001 0.00019 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00003 -0.00176 -0.00072 0.00382 0.01073 37 3PX 0.00105 -0.00088 -0.00046 0.00283 0.00608 38 3PY 0.00090 0.00096 -0.00020 0.00101 -0.00364 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00007 0.00001 0.00000 0.00001 -0.00128 41 4YY 0.00002 -0.00012 0.00000 -0.00001 -0.00154 42 4ZZ -0.00007 0.00002 0.00002 -0.00008 -0.00140 43 4XY 0.00001 -0.00005 0.00000 0.00006 -0.00010 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 -0.00001 0.00000 0.00000 0.00109 47 2S 0.00011 -0.00004 -0.00001 0.00011 0.00008 48 2PX 0.00002 -0.00003 0.00004 -0.00014 0.00004 49 2PY 0.00001 -0.00001 0.00001 -0.00010 0.00012 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00113 0.00074 0.00080 -0.00494 -0.00529 52 3PX 0.00046 0.00035 -0.00022 0.00069 -0.00058 53 3PY 0.00049 -0.00059 -0.00048 0.00277 0.00363 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00011 0.00002 0.00001 -0.00001 0.00003 56 4YY -0.00001 0.00001 0.00001 -0.00001 -0.00002 57 4ZZ 0.00001 -0.00001 0.00000 0.00000 -0.00003 58 4XY -0.00003 0.00002 -0.00001 -0.00010 0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 -0.00001 0.00292 -0.00015 62 2S 0.00000 0.00002 -0.00001 0.00004 -0.00028 63 2PX -0.00001 0.00000 -0.00003 -0.00005 0.00009 64 2PY 0.00001 -0.00001 0.00000 -0.00016 0.00009 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00004 -0.00044 0.00015 0.00443 0.00466 67 3PX -0.00016 0.00043 0.00047 -0.00127 -0.00280 68 3PY -0.00009 -0.00006 -0.00040 0.00190 -0.00322 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00002 -0.00002 -0.00010 -0.00035 -0.00001 71 4YY 0.00000 0.00000 0.00009 -0.00045 0.00003 72 4ZZ 0.00000 0.00001 -0.00003 -0.00019 -0.00010 73 4XY -0.00002 0.00001 0.00000 -0.00016 -0.00005 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00001 0.00000 -0.00001 0.00005 77 2S 0.00000 0.00004 -0.00001 -0.00007 0.00021 78 2PX 0.00000 -0.00001 0.00000 -0.00007 0.00012 79 2PY -0.00001 -0.00001 0.00000 -0.00001 0.00006 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00007 -0.00008 0.00002 -0.00053 -0.00777 82 3PX -0.00005 0.00001 -0.00004 0.00132 0.00395 83 3PY 0.00002 -0.00004 -0.00053 0.00114 -0.00074 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00001 0.00000 0.00000 0.00005 86 4YY -0.00001 0.00002 -0.00004 0.00010 0.00000 87 4ZZ 0.00000 0.00002 0.00000 -0.00004 0.00004 88 4XY 0.00000 0.00000 0.00004 -0.00007 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00001 -0.00001 0.00000 -0.00002 0.00525 92 2S 0.00004 0.00003 0.00002 -0.00013 -0.00049 93 2PX 0.00000 -0.00001 0.00001 -0.00002 0.00005 94 2PY 0.00001 0.00000 -0.00001 0.00002 -0.00013 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 0.00044 -0.00042 0.00248 0.01209 97 3PX 0.00015 -0.00015 -0.00024 0.00033 -0.00201 98 3PY -0.00013 -0.00026 -0.00013 0.00116 0.00715 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00002 -0.00008 -0.00001 0.00000 -0.00041 101 4YY 0.00000 -0.00001 0.00000 0.00002 -0.00020 102 4ZZ 0.00002 -0.00002 0.00001 -0.00004 -0.00034 103 4XY 0.00001 -0.00001 -0.00001 0.00002 -0.00006 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 -0.00002 0.00000 0.00005 0.98249 107 2S 0.00004 0.00027 -0.00001 0.00005 0.04108 108 2PX -0.00004 -0.00024 -0.00001 0.00002 -0.00083 109 2PY -0.00003 -0.00028 0.00000 -0.00001 -0.00055 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00092 0.00053 0.00004 -0.00105 -0.01830 112 3PX -0.00011 0.00007 0.00019 -0.00128 -0.00790 113 3PY -0.00011 0.00188 0.00021 -0.00075 -0.00786 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00002 -0.00007 -0.00001 0.00002 -0.00651 116 4YY -0.00003 0.00001 0.00000 0.00000 -0.00657 117 4ZZ -0.00002 -0.00009 0.00000 0.00001 -0.00698 118 4XY 0.00008 -0.00005 0.00000 -0.00002 0.00054 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S -0.00004 0.99398 0.00000 0.00001 0.00010 122 2S -0.00002 0.02281 -0.00002 0.00004 0.00115 123 2PX 0.00004 -0.00011 0.00000 0.00000 0.00007 124 2PY 0.00002 0.00127 0.00000 -0.00001 0.00004 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00013 0.00726 0.00016 -0.00055 -0.00623 127 3PX -0.00039 0.00042 0.00003 -0.00008 -0.00208 128 3PY -0.00006 -0.00045 0.00002 -0.00005 -0.00181 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.00001 -0.00577 -0.00001 0.00003 0.00004 131 4YY -0.00006 -0.00582 -0.00001 0.00004 0.00019 132 4ZZ -0.00001 -0.00570 0.00000 0.00000 0.00084 133 4XY -0.00005 0.00001 0.00000 0.00000 -0.00064 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S -0.00004 0.00047 0.00000 0.00000 0.00016 137 2S -0.00060 -0.00058 0.00000 0.00000 -0.00022 138 11 H 1S 0.00000 0.00001 0.00001 -0.00001 0.00019 139 2S -0.00004 -0.00019 0.00001 0.00024 0.00189 140 12 H 1S 0.00000 0.00000 0.00004 -0.00012 -0.00009 141 2S 0.00000 0.00000 -0.00022 -0.00028 -0.00072 142 13 C 1S 0.00000 0.00000 0.00001 0.99396 -0.00002 143 2S 0.00001 0.00000 0.00050 0.04106 -0.00004 144 2PX 0.00000 0.00000 -0.00005 0.00072 -0.00002 145 2PY 0.00000 0.00000 0.00002 -0.00029 -0.00005 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00015 -0.00010 -0.00126 -0.00775 0.00173 148 3PX 0.00013 -0.00008 -0.00142 0.00394 -0.00064 149 3PY -0.00011 0.00013 0.00047 -0.00063 -0.00046 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00001 0.00000 -0.00084 -0.00645 0.00004 152 4YY 0.00001 -0.00001 -0.00007 -0.00736 0.00002 153 4ZZ 0.00001 0.00000 -0.00005 -0.00729 -0.00001 154 4XY 0.00000 0.00000 0.00021 -0.00020 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00001 0.00000 0.99401 -0.00018 0.00000 158 2S 0.00003 -0.00001 0.02269 0.00063 0.00001 159 2PX 0.00000 0.00000 -0.00143 -0.00015 0.00000 160 2PY 0.00000 0.00000 0.00030 0.00005 -0.00002 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S -0.00022 0.00010 0.00798 -0.00355 -0.00004 163 3PX 0.00006 -0.00002 -0.00047 0.00192 0.00008 164 3PY -0.00001 0.00000 0.00007 -0.00056 0.00009 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00001 -0.00001 -0.00534 -0.00020 -0.00001 167 4YY 0.00002 -0.00001 -0.00572 0.00030 0.00002 168 4ZZ 0.00002 0.00000 -0.00581 0.00047 0.00001 169 4XY 0.00000 0.00000 -0.00010 0.00017 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00001 -0.00001 -0.00006 0.00002 -0.00004 173 2S 0.00002 -0.00006 -0.00022 0.00233 0.00000 174 16 H 1S 0.00001 0.00003 0.00003 -0.00013 -0.00009 175 2S -0.00009 0.00021 0.00006 -0.00063 -0.00101 176 17 H 1S 0.00004 0.00000 0.00000 0.00000 0.00003 177 2S 0.00002 -0.00002 0.00000 0.00003 0.00022 178 18 H 1S -0.00003 0.00001 0.00000 -0.00002 -0.00007 179 2S -0.00011 0.00000 0.00000 0.00002 -0.00001 180 19 H 1S -0.00003 0.00001 0.00000 -0.00002 -0.00007 181 2S -0.00011 0.00000 0.00000 0.00002 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.62364 -10.61943 -10.57161 -10.55984 -10.55819 1 1 C 1S -0.00129 0.99408 0.00004 0.00000 -0.00001 2 2S -0.00013 0.04118 -0.00001 -0.00002 -0.00006 3 2PX 0.00000 0.00055 0.00001 -0.00001 -0.00004 4 2PY -0.00001 -0.00115 -0.00001 0.00001 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00033 -0.01259 0.00013 0.00005 0.00019 7 3PX 0.00054 -0.00090 0.00000 0.00006 0.00029 8 3PY 0.00034 -0.00015 -0.00027 -0.00004 0.00004 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00007 -0.00690 0.00001 0.00000 -0.00001 11 4YY 0.00000 -0.00641 0.00004 0.00000 -0.00002 12 4ZZ 0.00007 -0.00699 0.00001 -0.00001 -0.00002 13 4XY -0.00013 -0.00019 -0.00002 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 O 1S 0.00013 -0.00010 -0.00002 -0.00002 0.00002 17 2S 0.00131 0.00018 -0.00014 -0.00010 0.00011 18 2PX 0.00015 0.00005 -0.00003 -0.00001 0.00000 19 2PY -0.00006 0.00012 0.00003 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00709 0.00049 0.00098 0.00077 -0.00101 22 3PX -0.00338 -0.00052 0.00030 0.00020 -0.00018 23 3PY 0.00086 -0.00094 -0.00047 -0.00008 0.00009 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00044 -0.00015 0.00002 -0.00005 0.00007 26 4YY 0.00071 -0.00078 -0.00005 -0.00006 0.00005 27 4ZZ 0.00090 0.00014 -0.00007 -0.00005 0.00004 28 4XY 0.00026 0.00020 -0.00002 -0.00001 0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.98256 0.00130 -0.00798 0.00013 0.00021 32 2S 0.04128 -0.00011 -0.00093 -0.00019 0.00018 33 2PX -0.00106 0.00005 -0.00018 -0.00003 0.00000 34 2PY 0.00016 -0.00016 -0.00015 0.00001 0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.02181 -0.00092 0.01048 0.00255 -0.00440 37 3PX -0.01341 -0.00134 0.00562 0.00204 -0.00317 38 3PY 0.00264 0.00368 0.00102 0.00015 -0.00016 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00590 0.00019 -0.00036 -0.00002 0.00010 41 4YY -0.00676 0.00002 -0.00038 0.00001 0.00010 42 4ZZ -0.00691 -0.00006 -0.00020 -0.00006 0.00007 43 4XY -0.00017 -0.00003 -0.00012 0.00002 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00727 0.00000 0.99358 -0.00676 -0.02614 47 2S -0.00060 0.00014 0.04210 -0.00028 -0.00158 48 2PX 0.00000 0.00010 -0.00014 -0.00010 -0.00022 49 2PY 0.00016 -0.00002 -0.00032 0.00006 0.00010 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.01708 -0.00260 -0.02127 -0.00229 0.01009 52 3PX 0.00165 -0.00015 -0.00105 0.00048 0.00226 53 3PY -0.00892 0.00030 0.00617 0.00220 -0.00375 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00037 -0.00014 -0.00716 0.00001 -0.00033 56 4YY -0.00029 0.00005 -0.00723 0.00001 -0.00007 57 4ZZ -0.00038 0.00001 -0.00717 0.00003 -0.00003 58 4XY -0.00009 0.00001 0.00010 0.00001 0.00006 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00010 -0.00003 0.02650 0.23181 0.96413 62 2S 0.00033 -0.00010 0.00059 0.00936 0.04094 63 2PX 0.00006 0.00005 0.00023 -0.00003 -0.00018 64 2PY 0.00003 0.00002 0.00000 0.00027 -0.00003 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00899 0.00043 0.00892 0.00367 -0.02131 67 3PX 0.00522 -0.00158 -0.00569 -0.00184 0.00263 68 3PY 0.00085 0.00028 -0.00176 -0.00471 0.00296 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00003 0.00006 -0.00054 -0.00193 -0.00680 71 4YY 0.00006 -0.00003 -0.00050 -0.00203 -0.00674 72 4ZZ 0.00008 -0.00005 -0.00042 -0.00187 -0.00687 73 4XY 0.00002 -0.00003 0.00008 0.00006 -0.00009 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00017 -0.00001 0.00059 0.95527 -0.21941 77 2S -0.00031 -0.00006 0.00013 0.04020 -0.00968 78 2PX 0.00003 -0.00001 0.00002 -0.00033 0.00017 79 2PY -0.00004 -0.00004 -0.00006 0.00006 -0.00020 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00581 0.00121 -0.00417 -0.01623 0.01186 82 3PX -0.00411 -0.00010 0.00292 0.00425 -0.00393 83 3PY -0.00015 0.00025 -0.00031 -0.00147 0.00300 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00003 0.00000 0.00002 -0.00708 0.00139 86 4YY -0.00001 0.00002 0.00007 -0.00699 0.00116 87 4ZZ -0.00011 -0.00002 0.00003 -0.00695 0.00140 88 4XY 0.00001 0.00003 0.00000 0.00008 0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00084 0.00002 -0.00045 0.14588 -0.09907 92 2S 0.00015 0.00009 -0.00022 0.00563 -0.00391 93 2PX 0.00011 0.00007 0.00000 -0.00016 0.00003 94 2PY -0.00006 0.00001 -0.00001 -0.00013 -0.00002 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00856 -0.00135 0.00409 0.00638 -0.00490 97 3PX 0.00025 0.00016 -0.00018 0.00034 0.00062 98 3PY -0.00486 -0.00118 0.00230 0.00353 -0.00309 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00018 -0.00001 0.00000 -0.00141 0.00084 101 4YY 0.00004 -0.00001 -0.00001 -0.00134 0.00085 102 4ZZ 0.00005 0.00002 -0.00006 -0.00129 0.00083 103 4XY -0.00002 0.00002 0.00001 -0.00012 0.00005 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.15144 -0.00009 0.00011 -0.00083 0.00065 107 2S -0.00696 -0.00024 0.00010 -0.00002 -0.00016 108 2PX 0.00015 -0.00007 0.00000 -0.00006 0.00001 109 2PY -0.00003 0.00004 -0.00003 0.00001 -0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.01344 0.00384 -0.00410 -0.00267 0.00355 112 3PX 0.00603 0.00104 -0.00181 -0.00161 0.00246 113 3PY 0.00779 0.00226 -0.00176 -0.00056 0.00127 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00055 -0.00001 0.00003 -0.00001 0.00001 116 4YY 0.00054 0.00000 0.00008 -0.00002 -0.00002 117 4ZZ 0.00077 -0.00007 0.00003 0.00000 -0.00007 118 4XY 0.00005 -0.00002 -0.00004 -0.00001 -0.00001 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S -0.00011 -0.00005 0.00000 -0.00001 -0.00002 122 2S -0.00068 -0.00021 0.00000 -0.00002 -0.00011 123 2PX -0.00006 -0.00001 0.00000 -0.00002 0.00000 124 2PY -0.00001 0.00001 -0.00002 0.00001 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00433 0.00134 -0.00039 -0.00014 0.00096 127 3PX 0.00117 0.00014 -0.00005 0.00020 0.00005 128 3PY 0.00059 0.00011 0.00013 -0.00007 0.00018 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.00023 -0.00011 -0.00001 0.00003 -0.00009 131 4YY -0.00028 -0.00014 0.00004 -0.00003 -0.00005 132 4ZZ -0.00042 -0.00014 -0.00003 -0.00004 -0.00005 133 4XY 0.00016 -0.00001 0.00002 0.00003 -0.00001 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S -0.00003 -0.00001 -0.00002 0.00003 -0.00003 137 2S 0.00019 -0.00026 0.00004 0.00003 0.00001 138 11 H 1S -0.00013 -0.00006 0.00006 -0.00002 -0.00006 139 2S -0.00094 -0.00030 0.00052 0.00089 -0.00080 140 12 H 1S 0.00012 -0.00002 -0.00009 -0.00027 0.00007 141 2S 0.00100 -0.00006 -0.00070 0.00061 0.00048 142 13 C 1S 0.00009 -0.00001 -0.00007 -0.00076 -0.00316 143 2S -0.00014 -0.00003 -0.00010 -0.00019 -0.00020 144 2PX 0.00001 -0.00001 -0.00001 0.00000 0.00013 145 2PY 0.00001 0.00000 -0.00004 0.00004 0.00012 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S -0.00060 0.00068 0.00159 0.00254 0.00325 148 3PX -0.00099 0.00022 -0.00007 -0.00087 -0.00055 149 3PY 0.00063 -0.00058 -0.00066 -0.00084 -0.00122 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 0.00000 0.00006 -0.00002 -0.00038 152 4YY -0.00007 0.00003 0.00005 -0.00003 -0.00032 153 4ZZ -0.00007 -0.00002 -0.00002 -0.00007 -0.00013 154 4XY 0.00003 0.00001 0.00002 -0.00003 -0.00019 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S -0.00003 0.00001 0.00000 0.00001 0.00004 158 2S -0.00013 0.00004 -0.00002 0.00001 0.00015 159 2PX 0.00000 0.00000 0.00002 0.00001 -0.00004 160 2PY -0.00001 0.00000 0.00000 -0.00001 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00100 -0.00041 -0.00015 -0.00019 -0.00111 163 3PX -0.00017 0.00010 0.00001 0.00012 0.00036 164 3PY 0.00010 0.00001 -0.00005 0.00016 0.00019 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -0.00008 0.00002 -0.00001 0.00001 0.00015 167 4YY -0.00009 0.00003 -0.00001 0.00003 0.00018 168 4ZZ -0.00007 0.00001 -0.00004 -0.00001 0.00007 169 4XY -0.00002 0.00000 0.00003 -0.00001 -0.00004 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S -0.00010 0.00003 0.00000 -0.00004 -0.00007 173 2S -0.00025 0.00018 0.00004 0.00010 -0.00002 174 16 H 1S 0.00022 0.00004 -0.00029 -0.00008 0.00002 175 2S 0.00195 0.00017 0.00043 -0.00061 0.00053 176 17 H 1S 0.00009 -0.00004 -0.00001 0.00000 0.00001 177 2S 0.00019 0.00189 -0.00003 0.00002 0.00014 178 18 H 1S -0.00007 0.00013 -0.00003 -0.00001 -0.00003 179 2S -0.00012 0.00248 0.00012 0.00003 -0.00008 180 19 H 1S -0.00007 0.00013 -0.00003 -0.00001 -0.00003 181 2S -0.00012 0.00248 0.00012 0.00003 -0.00008 11 12 13 14 15 O O O O O Eigenvalues -- -10.55724 -1.22115 -1.18617 -1.16116 -0.96995 1 1 C 1S 0.00000 -0.05207 0.03618 0.00034 0.02547 2 2S 0.00001 0.09517 -0.06523 -0.00082 -0.04956 3 2PX 0.00000 0.02575 -0.01675 -0.00011 -0.00066 4 2PY -0.00003 -0.07058 0.04715 0.00084 0.02539 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00006 0.03439 -0.02847 -0.00088 -0.03034 7 3PX -0.00006 -0.00020 -0.00110 -0.00043 0.00066 8 3PY -0.00002 0.00127 0.00125 0.00024 -0.00113 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00185 0.00138 0.00004 0.00075 11 4YY 0.00003 0.01335 -0.00907 -0.00024 -0.00416 12 4ZZ 0.00000 -0.00489 0.00346 -0.00001 0.00103 13 4XY 0.00001 -0.00703 0.00459 0.00009 0.00119 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 O 1S -0.00001 -0.17224 0.10227 0.00109 0.02765 17 2S -0.00004 0.37111 -0.22058 -0.00263 -0.06553 18 2PX -0.00002 0.06378 -0.02915 -0.00021 0.04078 19 2PY 0.00003 0.04387 -0.04339 -0.00054 -0.03431 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00009 0.41235 -0.26071 -0.00345 -0.06239 22 3PX 0.00016 0.04673 -0.03145 0.00043 0.02555 23 3PY -0.00025 0.01812 -0.02207 0.00281 -0.01891 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00493 -0.00243 0.00016 0.00403 26 4YY -0.00004 0.00305 0.00006 -0.00016 -0.00541 27 4ZZ -0.00005 -0.01341 0.00758 -0.00015 -0.00055 28 4XY -0.00003 -0.00440 0.00172 0.00025 0.00047 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00008 -0.07252 0.02392 -0.00037 -0.08216 32 2S 0.00011 0.13382 -0.04047 0.00232 0.16157 33 2PX 0.00000 -0.08834 0.05227 0.00156 0.08139 34 2PY 0.00002 0.00653 -0.03832 0.00026 -0.01337 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00489 0.02329 -0.03950 -0.02674 0.09673 37 3PX -0.00237 0.04881 -0.06848 -0.01690 0.02937 38 3PY 0.00057 -0.00505 0.00717 -0.01746 0.00591 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.01320 -0.00853 -0.00048 -0.00016 41 4YY 0.00009 -0.00359 0.00751 -0.00001 0.00276 42 4ZZ 0.00003 -0.01002 0.00377 0.00014 -0.00877 43 4XY 0.00000 -0.00485 0.00375 -0.00032 0.00289 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00125 -0.01317 0.00524 -0.00402 -0.09827 47 2S -0.00025 0.02670 -0.01106 0.00673 0.18767 48 2PX -0.00002 -0.01573 0.00849 0.00621 0.01917 49 2PY 0.00003 -0.01009 0.00112 0.00025 -0.05923 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00393 -0.01691 0.04525 0.03988 0.10190 52 3PX 0.00016 -0.02236 0.01647 -0.01429 0.00303 53 3PY -0.00270 0.01932 -0.02720 -0.02685 0.00940 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00006 0.00246 -0.00153 0.00069 0.00283 56 4YY -0.00002 -0.00008 0.00056 0.00022 0.00380 57 4ZZ -0.00007 -0.00114 0.00049 -0.00048 -0.01033 58 4XY 0.00000 0.00205 -0.00104 0.00032 -0.00043 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.06317 -0.00288 -0.00003 -0.02035 -0.10155 62 2S 0.00289 0.00502 0.00137 0.03720 0.19342 63 2PX 0.00000 -0.00414 0.00045 0.02314 -0.04236 64 2PY -0.00003 -0.00151 -0.00115 0.01182 -0.03046 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00730 0.02940 -0.02581 0.01668 0.12080 67 3PX 0.00146 -0.00668 0.02189 0.02820 -0.02344 68 3PY 0.00373 0.01168 -0.00101 0.00645 -0.01283 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00034 0.00073 -0.00045 0.00419 0.00285 71 4YY -0.00034 -0.00010 0.00023 0.00129 0.00301 72 4ZZ -0.00038 -0.00029 0.00016 -0.00239 -0.01047 73 4XY -0.00003 0.00010 0.00020 0.00418 -0.00088 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.16526 -0.00222 -0.00212 -0.00721 -0.09060 77 2S -0.00762 0.00491 0.00344 0.01262 0.17215 78 2PX 0.00027 -0.00360 -0.00300 0.00173 -0.05560 79 2PY 0.00007 0.00026 -0.00153 0.00824 0.02284 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.01416 0.01245 0.02742 0.00600 0.11076 82 3PX -0.00606 0.00270 -0.01526 -0.00371 -0.00439 83 3PY 0.00091 -0.00339 -0.00920 0.00360 0.00242 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00089 0.00030 0.00025 0.00022 0.00340 86 4YY 0.00080 0.00009 -0.00004 0.00094 0.00315 87 4ZZ 0.00092 -0.00005 -0.00027 -0.00095 -0.00925 88 4XY -0.00012 0.00003 0.00033 0.00022 -0.00030 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.97818 -0.00847 -0.01307 -0.00131 -0.08434 92 2S 0.04150 0.01652 0.02556 0.00221 0.16033 93 2PX -0.00022 -0.01227 -0.01868 0.00095 -0.00884 94 2PY 0.00039 0.00335 0.00014 0.00123 0.05950 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.02169 0.02326 -0.02867 -0.00496 0.10072 97 3PX 0.00175 -0.01561 -0.01021 0.00374 -0.00082 98 3PY -0.00655 -0.00848 -0.03080 -0.00012 0.00054 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00689 0.00228 0.00380 -0.00003 0.00207 101 4YY -0.00709 -0.00048 -0.00123 0.00007 0.00387 102 4ZZ -0.00702 -0.00076 -0.00140 -0.00025 -0.00887 103 4XY 0.00004 -0.00024 0.00018 0.00015 -0.00007 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.00581 -0.05062 -0.06845 -0.00028 -0.07096 107 2S -0.00081 0.09501 0.12508 0.00050 0.13980 108 2PX -0.00022 -0.05124 -0.07644 0.00087 0.06953 109 2PY 0.00006 -0.01469 -0.07635 0.00083 0.05935 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.01075 0.01733 0.06146 -0.00106 0.08773 112 3PX 0.00529 -0.01904 0.05285 0.01030 0.01666 113 3PY 0.00145 0.02013 0.04564 -0.00181 0.02404 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00045 0.00438 0.00766 -0.00018 -0.00055 116 4YY -0.00032 0.00375 0.00066 -0.00012 0.00208 117 4ZZ -0.00022 -0.00681 -0.00976 -0.00003 -0.00723 118 4XY 0.00011 0.00475 0.01577 -0.00006 -0.00438 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S -0.00002 -0.09315 -0.17847 0.00085 0.03499 122 2S -0.00015 0.20524 0.38871 -0.00245 -0.08366 123 2PX 0.00000 0.00349 0.00641 0.00011 0.03709 124 2PY -0.00001 0.05806 0.09547 -0.00045 -0.00267 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00088 0.19867 0.42850 0.00169 -0.07524 127 3PX -0.00008 0.00359 0.00781 0.00065 0.02265 128 3PY 0.00027 0.02939 0.05659 0.00063 0.00180 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.00002 0.00601 0.01014 -0.00026 -0.00337 131 4YY 0.00002 0.00507 0.00396 -0.00020 -0.00069 132 4ZZ -0.00009 -0.00612 -0.01250 -0.00006 -0.00068 133 4XY 0.00000 -0.00107 -0.00196 0.00014 0.00522 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S -0.00002 0.05706 0.09881 -0.00068 -0.03497 137 2S 0.00012 -0.00063 -0.00983 0.00006 -0.00355 138 11 H 1S -0.00029 0.00177 0.00415 0.00039 0.02904 139 2S 0.00029 -0.00355 -0.00587 0.00024 -0.00092 140 12 H 1S 0.00010 -0.00018 0.00049 0.00454 0.03229 141 2S 0.00088 -0.00286 0.00192 0.00493 0.00073 142 13 C 1S -0.00022 -0.00058 -0.00009 -0.11723 -0.01666 143 2S -0.00005 0.00186 -0.00006 0.22363 0.03231 144 2PX 0.00001 0.00015 0.00020 0.17008 -0.05834 145 2PY 0.00004 -0.00009 0.00003 -0.04287 -0.02084 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S -0.00036 -0.00937 -0.00368 0.06026 0.03733 148 3PX 0.00058 0.00455 -0.00153 -0.02924 -0.01093 149 3PY -0.00040 0.00167 0.00341 0.02558 -0.01202 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX -0.00007 -0.00030 0.00016 0.02061 -0.00116 152 4YY -0.00001 0.00001 -0.00020 -0.01242 0.00346 153 4ZZ -0.00004 0.00005 -0.00005 -0.01618 -0.00119 154 4XY 0.00000 -0.00013 0.00003 -0.01041 0.00453 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00001 -0.00062 -0.00020 -0.19481 0.02272 158 2S 0.00003 0.00104 0.00010 0.42543 -0.05058 159 2PX 0.00000 -0.00048 -0.00012 -0.15009 0.00565 160 2PY 0.00002 0.00017 0.00004 0.03146 -0.00920 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S -0.00039 0.00192 0.00240 0.40887 -0.05435 163 3PX 0.00006 -0.00115 -0.00033 -0.05634 0.00240 164 3PY -0.00004 -0.00067 -0.00019 0.00831 -0.00128 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00003 0.00012 -0.00018 0.01044 0.00005 167 4YY 0.00003 -0.00022 -0.00015 -0.00993 0.00065 168 4ZZ -0.00001 -0.00021 -0.00009 -0.00611 0.00028 169 4XY 0.00000 -0.00001 0.00001 -0.00493 0.00072 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00004 0.00045 -0.00015 0.02704 0.00931 173 2S 0.00021 0.00128 -0.00141 -0.01416 0.00430 174 16 H 1S 0.00008 0.00391 -0.00212 0.00272 0.03693 175 2S 0.00069 -0.00679 0.00692 0.00658 -0.00114 176 17 H 1S -0.00001 0.01618 -0.01175 -0.00016 -0.01440 177 2S -0.00003 0.00239 -0.00188 -0.00012 -0.00256 178 18 H 1S 0.00000 0.01686 -0.01195 0.00002 -0.00999 179 2S -0.00003 0.00124 -0.00143 -0.00016 -0.00028 180 19 H 1S 0.00000 0.01686 -0.01195 0.00002 -0.00999 181 2S -0.00003 0.00124 -0.00143 -0.00016 -0.00028 16 17 18 19 20 O O O O O Eigenvalues -- -0.87053 -0.86307 -0.80971 -0.74088 -0.70586 1 1 C 1S 0.10329 -0.03056 -0.12648 0.00086 0.06385 2 2S -0.20313 0.06120 0.24967 0.00020 -0.12964 3 2PX 0.00734 -0.00938 -0.01025 -0.01712 0.04856 4 2PY 0.03444 -0.01735 0.04187 -0.01729 -0.10532 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.16646 0.04486 0.23787 -0.00662 -0.14914 7 3PX 0.00069 -0.00843 0.00302 -0.01287 0.02499 8 3PY -0.00720 0.00147 0.02449 -0.00435 -0.03443 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00047 -0.00062 0.00308 -0.00075 -0.00469 11 4YY -0.00667 0.00300 -0.00307 0.00216 0.01013 12 4ZZ 0.00071 -0.00044 0.00346 -0.00073 -0.00624 13 4XY -0.00046 0.00039 0.00371 0.00063 -0.00623 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 O 1S 0.00446 -0.01177 0.05938 -0.01436 -0.03490 17 2S -0.01430 0.02802 -0.13263 0.03497 0.08215 18 2PX 0.14495 -0.05611 -0.07388 -0.04027 -0.02524 19 2PY -0.14054 0.03216 0.13501 -0.01551 0.06354 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00068 0.03069 -0.19736 0.04388 0.12244 22 3PX 0.07437 -0.02764 -0.03711 -0.02345 -0.01312 23 3PY -0.07036 0.02140 0.07302 -0.00834 0.03469 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.01049 -0.00389 -0.00267 -0.00228 -0.00258 26 4YY -0.01330 0.00391 0.01088 0.00087 -0.00192 27 4ZZ -0.00183 0.00054 0.00177 0.00146 0.00005 28 4XY -0.00036 -0.00223 0.00220 -0.00475 0.00656 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.10792 0.04515 -0.03176 0.02988 0.05298 32 2S 0.21814 -0.09053 0.06727 -0.06161 -0.11502 33 2PX -0.02794 -0.02754 0.16053 -0.04593 -0.00148 34 2PY -0.06031 -0.08198 0.02570 -0.12114 0.19821 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.14547 -0.08066 0.04295 -0.04200 -0.06656 37 3PX 0.01891 -0.01789 0.00480 0.00048 0.02499 38 3PY -0.00655 -0.01490 0.00203 0.00380 0.04922 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00370 -0.00358 -0.01193 -0.00157 0.00646 41 4YY 0.00052 0.00187 0.00892 0.00289 -0.00340 42 4ZZ -0.01068 0.00434 -0.00137 0.00266 0.00378 43 4XY 0.00116 -0.00743 0.00140 -0.00339 0.00134 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00447 0.10983 -0.07167 0.04211 -0.07962 47 2S -0.00739 -0.21465 0.14179 -0.08359 0.16304 48 2PX -0.09095 -0.01542 -0.06341 0.09897 -0.00476 49 2PY -0.03181 0.00894 -0.02132 0.04636 0.08349 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01813 -0.15458 0.11135 -0.07272 0.12804 52 3PX -0.01369 -0.00388 -0.03149 0.05837 -0.00231 53 3PY 0.00243 -0.01951 0.00348 0.00931 0.06721 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00286 -0.00378 -0.00422 0.00334 0.00029 56 4YY 0.00193 -0.00212 0.00563 -0.00353 0.00161 57 4ZZ 0.00060 0.00983 -0.00617 0.00380 -0.00556 58 4XY 0.00665 0.00018 0.00349 -0.00121 -0.00237 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.09467 0.06714 0.05129 -0.04333 0.02742 62 2S -0.18434 -0.13183 -0.10282 0.09070 -0.05629 63 2PX -0.02654 0.04742 -0.08427 0.07428 -0.09520 64 2PY 0.01463 -0.08022 0.04485 0.15166 0.09863 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.13099 -0.09521 -0.07760 0.04628 -0.04244 67 3PX -0.00476 0.00773 -0.03667 0.04589 -0.03050 68 3PY 0.00170 -0.01523 0.01229 0.02666 0.01214 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00171 -0.00635 0.00600 -0.00081 0.00406 71 4YY -0.00448 0.00422 -0.00586 -0.00029 -0.00263 72 4ZZ 0.00843 0.00572 0.00385 -0.00266 0.00203 73 4XY 0.00059 0.00096 -0.00112 0.00703 -0.00197 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.07587 -0.06343 0.07952 0.08188 0.04053 77 2S -0.14674 0.12420 -0.15775 -0.16385 -0.08304 78 2PX 0.00316 -0.04919 -0.01632 0.01482 -0.04672 79 2PY -0.04588 -0.08500 -0.03180 0.04476 -0.10827 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.11523 0.09179 -0.11399 -0.13895 -0.06037 82 3PX -0.00273 -0.00353 -0.01563 -0.01254 -0.03064 83 3PY -0.00287 -0.01471 0.00463 0.00680 -0.02709 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00017 0.00582 -0.00026 -0.00376 0.00059 86 4YY -0.00422 -0.00256 -0.00272 0.00272 -0.00055 87 4ZZ 0.00675 -0.00534 0.00614 0.00633 0.00285 88 4XY 0.00204 0.00651 0.00137 0.00160 0.00546 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00823 -0.13319 -0.00191 0.00252 -0.08357 92 2S -0.01557 0.25873 0.00446 -0.00444 0.17045 93 2PX -0.06095 -0.01960 -0.08322 -0.14709 -0.01509 94 2PY -0.01062 0.03279 -0.01526 -0.04625 -0.08099 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00403 0.19388 -0.01368 0.01318 0.13600 97 3PX -0.00663 -0.00133 -0.00888 -0.04427 -0.00362 98 3PY 0.00040 -0.00906 -0.01606 -0.01536 -0.05472 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00162 0.00369 0.00164 0.00430 -0.00085 101 4YY -0.00214 0.00339 -0.00221 -0.00377 0.00247 102 4ZZ 0.00084 -0.01216 -0.00032 0.00025 -0.00584 103 4XY -0.00580 -0.00057 -0.00563 -0.00738 -0.00044 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.06662 -0.07071 -0.05119 -0.08645 0.03997 107 2S 0.13730 0.14391 0.10362 0.18487 -0.08468 108 2PX -0.01107 0.10695 0.03483 0.00389 0.11559 109 2PY 0.09360 -0.04733 0.00495 -0.05961 -0.19693 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.09205 0.09973 0.08626 0.13831 -0.06512 112 3PX -0.01045 0.02774 0.03168 -0.02395 0.03061 113 3PY 0.01582 0.00869 0.01705 0.00865 -0.04661 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00443 0.00412 -0.00368 -0.00368 0.00384 116 4YY 0.00553 -0.00374 0.00312 0.00245 -0.00240 117 4ZZ -0.00564 -0.00611 -0.00445 -0.00666 0.00304 118 4XY -0.00583 -0.00391 0.00166 -0.00058 0.00167 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.03663 0.02484 0.00679 0.02959 -0.02349 122 2S -0.08532 -0.05949 -0.01847 -0.06817 0.05743 123 2PX 0.04387 0.08359 0.06620 0.20030 0.04831 124 2PY 0.02441 -0.00473 -0.00063 0.03451 -0.08770 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.10194 -0.06138 -0.00580 -0.10080 0.06811 127 3PX 0.02141 0.04457 0.03756 0.10526 0.02462 128 3PY 0.01176 -0.00041 0.00049 0.01362 -0.05235 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.00450 -0.00156 -0.00100 -0.00454 0.00632 131 4YY 0.00385 -0.00146 -0.00189 0.00290 -0.00969 132 4ZZ -0.00028 -0.00025 -0.00066 0.00013 0.00296 133 4XY 0.00504 0.00796 0.00644 0.01580 0.00177 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S -0.03204 -0.04887 -0.03793 -0.09610 -0.02485 137 2S -0.00824 -0.00589 -0.01199 -0.02898 -0.00110 138 11 H 1S -0.00584 0.07293 0.00020 0.00488 0.09975 139 2S -0.00307 0.00934 -0.00489 -0.00181 0.03095 140 12 H 1S -0.04189 0.03250 -0.05640 -0.06080 -0.03822 141 2S -0.00500 0.00521 -0.00897 -0.01811 -0.00720 142 13 C 1S 0.03470 0.03386 0.02629 -0.10103 0.00052 143 2S -0.06987 -0.06871 -0.05512 0.21139 -0.00230 144 2PX 0.08205 0.07100 0.05480 -0.14460 0.00553 145 2PY 0.03276 0.01054 0.03369 0.01206 0.05624 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S -0.05387 -0.04840 -0.03487 0.17389 0.00305 148 3PX 0.01921 0.01914 0.01215 -0.05870 -0.01038 149 3PY 0.00450 0.00002 -0.00185 0.02320 0.01477 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00261 0.00058 0.00332 -0.00527 0.00288 152 4YY -0.00478 -0.00252 -0.00415 0.00700 -0.00274 153 4ZZ 0.00208 0.00198 0.00116 -0.00492 -0.00002 154 4XY -0.00502 -0.00342 -0.00314 0.00362 -0.00163 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S -0.02841 -0.01970 -0.02175 0.05209 -0.00791 158 2S 0.06541 0.04593 0.05025 -0.12179 0.01621 159 2PX 0.00499 0.00445 0.01156 -0.05422 0.01354 160 2PY 0.01381 0.00329 0.01517 0.01103 0.02760 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.06716 0.04332 0.05467 -0.13443 0.03360 163 3PX 0.00523 0.00575 0.00767 -0.03412 0.00402 164 3PY 0.00457 -0.00050 0.00723 0.00677 0.01476 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -0.00115 -0.00085 -0.00163 0.00529 -0.00210 167 4YY 0.00022 0.00043 0.00036 -0.00103 -0.00007 168 4ZZ 0.00047 0.00047 0.00044 -0.00165 -0.00031 169 4XY -0.00113 -0.00009 -0.00129 -0.00147 -0.00229 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S -0.02023 -0.02636 -0.01210 0.09811 0.02231 173 2S -0.00365 -0.00796 0.00129 0.02807 0.01412 174 16 H 1S -0.00968 -0.06812 0.05135 -0.02093 0.10035 175 2S -0.00981 -0.00970 0.01768 -0.00109 0.02540 176 17 H 1S -0.06917 0.02312 0.09283 0.00647 -0.07453 177 2S -0.01740 0.00353 0.02827 -0.00026 -0.02437 178 18 H 1S -0.05911 0.01468 0.09545 -0.00741 -0.06504 179 2S -0.01046 0.00229 0.02410 -0.00253 -0.02320 180 19 H 1S -0.05911 0.01468 0.09545 -0.00741 -0.06504 181 2S -0.01046 0.00229 0.02410 -0.00253 -0.02320 21 22 23 24 25 O O O O O Eigenvalues -- -0.66200 -0.64693 -0.59331 -0.58051 -0.57132 1 1 C 1S -0.03021 -0.00896 0.01761 -0.00786 0.00000 2 2S 0.05806 0.01458 -0.03360 0.01373 0.00000 3 2PX 0.03141 0.08738 0.06923 0.10094 0.00000 4 2PY 0.14090 0.09060 -0.17607 0.08132 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32324 6 3S 0.08746 0.02724 -0.06879 0.02145 0.00000 7 3PX 0.02331 0.04745 0.02485 0.04719 0.00000 8 3PY 0.04677 0.03553 -0.05498 0.03544 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14500 10 4XX 0.00440 0.00179 -0.00556 -0.00087 0.00000 11 4YY -0.01311 -0.00802 0.01438 -0.00543 0.00000 12 4ZZ 0.00780 0.00557 -0.00773 0.00589 0.00000 13 4XY 0.00182 -0.00313 -0.00844 -0.00292 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01463 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00094 16 2 O 1S 0.03575 0.02667 0.00975 0.01053 0.00000 17 2S -0.08201 -0.05653 -0.01966 -0.02790 0.00000 18 2PX 0.18404 0.22202 -0.06742 0.18650 0.00000 19 2PY -0.05857 0.02358 0.25476 0.02119 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36735 21 3S -0.13136 -0.10932 -0.04073 -0.01302 0.00000 22 3PX 0.09633 0.11849 -0.02764 0.11752 0.00000 23 3PY -0.03218 0.02761 0.15822 0.02564 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.23375 25 4XX 0.00850 0.00986 -0.00208 0.00394 0.00000 26 4YY -0.00224 -0.00266 0.00700 -0.00288 0.00000 27 4ZZ -0.00093 -0.00058 -0.00131 -0.00306 0.00000 28 4XY 0.00477 0.01112 0.00973 0.01033 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.01303 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01507 31 3 C 1S -0.04475 -0.01543 -0.03882 -0.01007 0.00000 32 2S 0.09591 0.03757 0.08488 0.01805 0.00000 33 2PX -0.08254 -0.12422 0.18339 -0.07641 0.00000 34 2PY 0.03422 0.13480 0.12329 0.07836 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.16406 36 3S 0.09514 -0.00145 0.07929 0.03162 0.00000 37 3PX -0.01471 -0.04294 0.04301 0.03054 0.00000 38 3PY 0.02266 0.03084 0.03769 0.00638 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08443 40 4XX 0.00212 0.00446 -0.00938 0.01073 0.00000 41 4YY -0.00127 -0.00046 0.00407 -0.00815 0.00000 42 4ZZ -0.00386 -0.00136 -0.00147 -0.00224 0.00000 43 4XY -0.00098 0.00023 -0.00626 -0.00967 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01261 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00197 46 4 C 1S 0.02154 0.00077 0.02609 0.03946 0.00000 47 2S -0.04267 -0.00040 -0.05118 -0.07868 0.00000 48 2PX -0.11060 -0.09897 -0.20000 0.01250 0.00000 49 2PY 0.06104 0.06353 -0.16959 -0.08053 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.06426 51 3S -0.05510 0.00090 -0.09085 -0.14004 0.00000 52 3PX -0.02282 -0.05958 -0.07272 -0.02829 0.00000 53 3PY 0.03259 0.01837 -0.04481 -0.02322 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03500 55 4XX 0.00006 0.00164 -0.00186 0.00638 0.00000 56 4YY -0.00005 -0.00094 -0.00085 -0.00766 0.00000 57 4ZZ 0.00193 0.00061 0.00128 0.00251 0.00000 58 4XY 0.00646 0.00033 0.01029 0.00075 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00356 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00321 61 5 C 1S 0.05473 -0.00274 0.03150 -0.05335 0.00000 62 2S -0.11266 0.00514 -0.06650 0.11184 0.00000 63 2PX 0.10162 0.10409 0.11152 0.07805 0.00000 64 2PY 0.10005 -0.05319 -0.09821 -0.00545 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02876 66 3S -0.09614 0.03592 -0.05426 0.12312 0.00000 67 3PX 0.01292 0.01773 -0.00967 -0.00366 0.00000 68 3PY -0.00590 0.01573 -0.04560 0.03945 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00888 70 4XX -0.00178 -0.00093 0.00081 0.00088 0.00000 71 4YY 0.00512 0.00126 0.00235 -0.00492 0.00000 72 4ZZ 0.00383 0.00027 0.00153 -0.00328 0.00000 73 4XY 0.00537 -0.00429 0.00685 0.00671 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00165 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 6 C 1S -0.01013 -0.04286 -0.02001 0.06041 0.00000 77 2S 0.02201 0.08791 0.04134 -0.12729 0.00000 78 2PX 0.01595 0.12320 0.02582 -0.09232 0.00000 79 2PY -0.15234 0.04407 0.05323 0.14287 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01873 81 3S 0.00296 0.11277 0.04259 -0.11499 0.00000 82 3PX 0.02224 0.05303 0.02419 -0.04636 0.00000 83 3PY -0.04823 0.01171 0.00854 0.07688 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00982 85 4XX 0.00218 0.00025 0.00191 -0.00666 0.00000 86 4YY -0.00221 0.00179 -0.00251 0.00700 0.00000 87 4ZZ -0.00008 -0.00209 -0.00142 0.00270 0.00000 88 4XY 0.00769 -0.00288 -0.00050 0.00346 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00138 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00036 91 7 C 1S -0.05370 0.03395 0.03014 -0.03767 0.00000 92 2S 0.10981 -0.06684 -0.05997 0.07672 0.00000 93 2PX 0.10182 0.01805 -0.04519 -0.16602 0.00000 94 2PY -0.03600 -0.06629 0.07555 -0.03901 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.03269 96 3S 0.10793 -0.06553 -0.09436 0.09435 0.00000 97 3PX 0.03722 0.00268 -0.00947 -0.04253 0.00000 98 3PY -0.01805 -0.02596 0.02755 -0.01204 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.01341 100 4XX -0.00275 0.00459 0.00189 -0.00435 0.00000 101 4YY 0.00329 -0.00265 -0.00338 0.00371 0.00000 102 4ZZ -0.00310 0.00303 0.00177 -0.00270 0.00000 103 4XY 0.00091 0.00499 0.00028 -0.00696 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00217 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 106 8 C 1S 0.03553 -0.00032 -0.00116 0.01647 0.00000 107 2S -0.07691 0.00224 0.00015 -0.03232 0.00000 108 2PX 0.02153 -0.12904 0.06112 0.22061 0.00000 109 2PY 0.07580 -0.18353 0.00484 -0.01981 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.08719 111 3S -0.03614 0.00249 0.01730 -0.04508 0.00000 112 3PX -0.00286 -0.01798 0.04858 0.03777 0.00000 113 3PY 0.00432 -0.03252 0.00100 -0.04651 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03867 115 4XX 0.00483 -0.00626 -0.00561 0.00168 0.00000 116 4YY -0.00258 0.00949 0.00545 -0.00357 0.00000 117 4ZZ 0.00325 -0.00147 0.00008 0.00295 0.00000 118 4XY -0.00856 0.01027 0.00722 -0.01085 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00313 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 121 9 O 1S -0.00167 -0.00811 -0.02594 -0.01586 0.00000 122 2S 0.00568 0.01977 0.05847 0.03953 0.00000 123 2PX -0.17950 0.32221 0.02518 -0.16834 0.00000 124 2PY -0.00913 -0.00314 -0.10075 -0.15078 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.07520 126 3S -0.00142 0.02964 0.10727 0.04098 0.00000 127 3PX -0.10419 0.17158 0.01556 -0.10168 0.00000 128 3PY -0.00516 -0.01089 -0.06217 -0.09496 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.05101 130 4XX 0.00383 -0.00658 0.00320 0.01282 0.00000 131 4YY 0.00068 -0.00219 -0.01017 -0.01207 0.00000 132 4ZZ 0.00019 0.00159 0.00167 0.00326 0.00000 133 4XY -0.01322 0.02076 0.00269 -0.01067 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00047 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00612 136 10 H 1S 0.08084 -0.15148 -0.03151 0.05483 0.00000 137 2S 0.02571 -0.07581 -0.02026 0.02904 0.00000 138 11 H 1S 0.07116 0.00370 -0.07091 0.04093 0.00000 139 2S 0.02896 0.00429 -0.03517 0.02204 0.00000 140 12 H 1S 0.03256 0.08666 0.02222 -0.12276 0.00000 141 2S 0.00472 0.03329 -0.00498 -0.05929 0.00000 142 13 C 1S -0.08924 0.01618 -0.05735 0.00804 0.00000 143 2S 0.18924 -0.03251 0.12640 -0.01388 0.00000 144 2PX -0.06249 0.00176 0.04249 -0.03190 0.00000 145 2PY 0.10618 -0.08314 0.07025 -0.20061 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.01076 147 3S 0.19510 -0.04907 0.15169 -0.02601 0.00000 148 3PX -0.05243 0.02276 0.00462 0.01568 0.00000 149 3PY 0.03955 -0.03092 0.00703 -0.07802 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00634 151 4XX -0.00676 -0.00239 -0.00662 -0.00022 0.00000 152 4YY 0.00622 0.00093 0.00597 -0.00129 0.00000 153 4ZZ -0.00418 0.00091 -0.00336 0.00048 0.00000 154 4XY -0.00213 0.00031 -0.00246 0.00270 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00031 156 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00064 157 14 O 1S 0.04824 -0.00234 0.04768 -0.00330 0.00000 158 2S -0.11198 0.00608 -0.10177 0.01094 0.00000 159 2PX -0.08312 0.00088 -0.13990 -0.02026 0.00000 160 2PY 0.06056 -0.05342 0.06668 -0.11609 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00725 162 3S -0.14396 -0.00051 -0.19895 -0.00672 0.00000 163 3PX -0.04617 0.00130 -0.06374 -0.00736 0.00000 164 3PY 0.03041 -0.02974 0.03353 -0.06238 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00349 166 4XX 0.00607 0.00106 0.01080 0.00445 0.00000 167 4YY 0.00059 -0.00079 0.00301 -0.00255 0.00000 168 4ZZ -0.00201 -0.00007 -0.00039 0.00085 0.00000 169 4XY -0.00565 0.00418 -0.00577 0.00876 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00060 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 172 15 H 1S 0.12984 -0.04812 0.07922 -0.10063 0.00000 173 2S 0.05842 -0.01952 0.04632 -0.06498 0.00000 174 16 H 1S 0.02635 0.04224 -0.09349 -0.08514 0.00000 175 2S 0.02154 0.02447 -0.06553 -0.05691 0.00000 176 17 H 1S 0.01295 -0.03347 -0.05608 -0.04663 0.00000 177 2S 0.00683 -0.01442 -0.03240 -0.02970 0.00000 178 18 H 1S 0.06382 0.04415 -0.05047 0.04399 0.14440 179 2S 0.02860 0.02068 -0.03181 0.02416 0.10081 180 19 H 1S 0.06382 0.04415 -0.05047 0.04399 -0.14440 181 2S 0.02860 0.02068 -0.03181 0.02416 -0.10081 26 27 28 29 30 O O O O O Eigenvalues -- -0.55747 -0.53027 -0.51336 -0.50300 -0.50221 1 1 C 1S -0.00821 0.00573 -0.00767 0.00485 0.00000 2 2S 0.01568 -0.01141 0.01965 -0.01181 0.00000 3 2PX 0.08122 0.27673 0.10874 -0.15569 0.00000 4 2PY 0.10385 -0.06178 -0.08365 0.03496 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.19933 6 3S 0.02624 -0.02130 0.01042 -0.00954 0.00000 7 3PX 0.03266 0.13969 0.03944 -0.07033 0.00000 8 3PY 0.04353 -0.01482 -0.02250 0.00548 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09922 10 4XX -0.00062 -0.01491 -0.00524 0.00860 0.00000 11 4YY -0.00600 0.01193 0.00797 -0.00722 0.00000 12 4ZZ 0.00696 0.00353 -0.00049 -0.00293 0.00000 13 4XY -0.00082 -0.00541 -0.00667 0.00337 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00686 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00811 16 2 O 1S -0.00154 0.00751 0.01983 -0.00935 0.00000 17 2S -0.00075 -0.01300 -0.04358 0.01955 0.00000 18 2PX 0.16773 -0.00709 0.03750 0.00188 0.00000 19 2PY -0.03853 0.18892 0.19910 -0.12236 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00427 21 3S 0.03307 -0.03796 -0.08170 0.05267 0.00000 22 3PX 0.10717 -0.00377 0.03352 0.00145 0.00000 23 3PY -0.01634 0.10662 0.12464 -0.07355 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00344 25 4XX 0.00244 -0.00851 -0.00143 0.00496 0.00000 26 4YY -0.00474 0.01167 0.00795 -0.00765 0.00000 27 4ZZ -0.00258 -0.00031 -0.00209 0.00128 0.00000 28 4XY 0.00536 0.00828 0.00691 -0.00541 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00444 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00653 31 3 C 1S 0.02100 0.04169 -0.03061 -0.01085 0.00000 32 2S -0.04759 -0.08843 0.06583 0.01768 0.00000 33 2PX -0.13159 -0.03154 0.05529 -0.01528 0.00000 34 2PY 0.02526 -0.10262 -0.03243 0.02369 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.14873 36 3S -0.07647 -0.13157 0.10868 0.10936 0.00000 37 3PX 0.00181 -0.00904 0.03319 0.06071 0.00000 38 3PY 0.01366 0.01461 0.00916 0.02156 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07772 40 4XX 0.01426 -0.00935 -0.00288 0.00186 0.00000 41 4YY -0.00932 0.01307 0.00052 -0.00127 0.00000 42 4ZZ -0.00064 0.00270 -0.00186 -0.00103 0.00000 43 4XY -0.00291 -0.01259 -0.00492 -0.00018 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00441 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00712 46 4 C 1S 0.01730 0.00879 0.02465 0.00719 0.00000 47 2S -0.03403 -0.02126 -0.04742 -0.01322 0.00000 48 2PX 0.13959 0.00539 0.07548 -0.10584 0.00000 49 2PY -0.06367 0.22825 -0.17863 0.09258 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.09703 51 3S -0.06608 -0.04301 -0.09819 -0.10599 0.00000 52 3PX 0.03744 -0.00108 0.05291 -0.02241 0.00000 53 3PY -0.03062 0.08209 -0.04513 0.08031 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.04706 55 4XX 0.00314 -0.00469 0.00596 -0.00316 0.00000 56 4YY -0.00573 0.00942 -0.01002 0.00415 0.00000 57 4ZZ 0.00073 0.00061 0.00129 0.00076 0.00000 58 4XY -0.00810 -0.00536 0.00646 0.00171 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00017 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00549 61 5 C 1S -0.01986 0.01485 -0.02302 0.01827 0.00000 62 2S 0.04084 -0.03050 0.04869 -0.03645 0.00000 63 2PX -0.18775 0.05881 -0.03315 0.11571 0.00000 64 2PY -0.12603 0.02080 0.11969 -0.00460 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.09354 66 3S 0.04935 -0.05336 0.04809 -0.07191 0.00000 67 3PX -0.05127 -0.00643 -0.01162 -0.01336 0.00000 68 3PY -0.01348 0.02459 0.04838 0.03617 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.05251 70 4XX -0.00642 -0.00495 0.00071 -0.00519 0.00000 71 4YY 0.00478 0.00553 -0.00303 0.00478 0.00000 72 4ZZ -0.00155 0.00098 -0.00099 0.00150 0.00000 73 4XY -0.00031 -0.00348 0.00311 -0.00293 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00176 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00121 76 6 C 1S -0.01792 -0.01566 0.01553 -0.01757 0.00000 77 2S 0.03750 0.03228 -0.03374 0.03162 0.00000 78 2PX -0.19716 -0.01511 0.07609 0.11422 0.00000 79 2PY 0.05901 -0.01290 -0.07531 0.04568 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.09107 81 3S 0.06947 0.04451 -0.03709 0.07941 0.00000 82 3PX -0.09894 0.00746 0.01503 0.04363 0.00000 83 3PY 0.00542 0.02494 -0.01138 0.06025 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.04690 85 4XX -0.00259 0.00453 -0.00102 0.00746 0.00000 86 4YY -0.00110 -0.00527 0.00356 -0.00484 0.00000 87 4ZZ -0.00165 -0.00099 0.00104 -0.00145 0.00000 88 4XY -0.00363 0.00226 -0.00140 -0.00140 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00497 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 91 7 C 1S 0.01135 0.00672 -0.00173 0.01510 0.00000 92 2S -0.02070 -0.01297 0.00283 -0.02916 0.00000 93 2PX 0.02119 -0.07486 0.09857 -0.17260 0.00000 94 2PY 0.14501 0.17980 -0.14742 0.10294 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.13453 96 3S -0.05549 0.00990 -0.00381 -0.03184 0.00000 97 3PX -0.02781 -0.01921 0.06015 -0.04466 0.00000 98 3PY 0.03443 0.06850 -0.06315 0.05246 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.06817 100 4XX -0.00182 0.00499 -0.00295 0.00703 0.00000 101 4YY -0.00049 -0.00857 0.00519 -0.00897 0.00000 102 4ZZ 0.00026 0.00015 0.00043 0.00071 0.00000 103 4XY 0.00588 -0.00045 -0.00168 -0.00350 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00618 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00511 106 8 C 1S 0.01843 -0.05262 0.00703 -0.00981 0.00000 107 2S -0.04097 0.11469 -0.01720 0.02495 0.00000 108 2PX -0.00382 0.05344 -0.10627 0.21163 0.00000 109 2PY -0.07505 0.06284 0.06760 0.00277 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.26434 111 3S -0.05333 0.15241 0.01505 0.02905 0.00000 112 3PX -0.01134 -0.00430 -0.01832 0.03642 0.00000 113 3PY 0.00144 0.06272 0.00397 -0.05440 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.14452 115 4XX 0.00132 0.00856 -0.00279 -0.00635 0.00000 116 4YY -0.00011 -0.01301 0.00631 0.00186 0.00000 117 4ZZ -0.00007 -0.00245 0.00012 0.00136 0.00000 118 4XY 0.00657 -0.00174 -0.00083 -0.00473 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00890 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00589 121 9 O 1S -0.01769 0.02338 0.00060 -0.02545 0.00000 122 2S 0.03893 -0.05556 -0.00156 0.06296 0.00000 123 2PX 0.10013 -0.11050 -0.00205 -0.03219 0.00000 124 2PY -0.05974 0.13774 0.03819 -0.26272 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.36539 126 3S 0.07607 -0.08364 -0.00127 0.06910 0.00000 127 3PX 0.05939 -0.06442 -0.01088 -0.02369 0.00000 128 3PY -0.03766 0.09008 0.02321 -0.17752 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.24863 130 4XX -0.00113 0.00053 -0.00313 0.01084 0.00000 131 4YY -0.00605 0.00872 0.00370 -0.01753 0.00000 132 4ZZ 0.00069 -0.00377 -0.00115 0.00654 0.00000 133 4XY 0.00618 -0.00585 -0.00049 -0.00030 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00237 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.02284 136 10 H 1S -0.05482 0.06743 -0.00260 -0.02670 0.00000 137 2S -0.03089 0.02054 -0.02299 0.00903 0.00000 138 11 H 1S -0.08606 -0.12095 0.09963 -0.09764 0.00000 139 2S -0.05421 -0.09303 0.06871 -0.06291 0.00000 140 12 H 1S -0.09599 0.01119 0.03787 0.07726 0.00000 141 2S -0.06023 0.00794 0.04982 0.06628 0.00000 142 13 C 1S 0.00887 0.01052 0.01829 0.01318 0.00000 143 2S -0.02193 -0.02674 -0.05021 -0.03942 0.00000 144 2PX 0.04687 -0.05340 -0.23951 -0.19314 0.00000 145 2PY 0.26146 -0.00877 0.06989 0.09968 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.07221 147 3S -0.02314 -0.01130 0.00296 0.02793 0.00000 148 3PX 0.02562 -0.01406 -0.03690 -0.01516 0.00000 149 3PY 0.09905 -0.01404 0.02023 0.00076 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.03616 151 4XX 0.00351 -0.00132 -0.00131 -0.00654 0.00000 152 4YY 0.00174 0.00200 0.00781 0.01269 0.00000 153 4ZZ 0.00053 0.00096 0.00464 0.00351 0.00000 154 4XY 0.00231 -0.00016 0.00455 0.00174 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00183 156 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00272 157 14 O 1S -0.01014 -0.01535 -0.05378 -0.03898 0.00000 158 2S 0.02464 0.03158 0.11387 0.08390 0.00000 159 2PX 0.07799 0.07856 0.34125 0.29199 0.00000 160 2PY 0.19363 -0.03863 -0.05569 -0.03926 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.07022 162 3S 0.03308 0.07004 0.23926 0.16208 0.00000 163 3PX 0.04545 0.03970 0.18339 0.16382 0.00000 164 3PY 0.10863 -0.02021 -0.02930 -0.02076 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.04289 166 4XX -0.00772 -0.00515 -0.02241 -0.01836 0.00000 167 4YY 0.00576 -0.00060 0.00162 0.00357 0.00000 168 4ZZ 0.00171 0.00023 0.00365 0.00351 0.00000 169 4XY -0.01311 0.00254 0.00461 0.00257 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00556 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00100 172 15 H 1S 0.10989 -0.00026 0.05561 0.08137 0.00000 173 2S 0.07592 0.01070 0.04423 0.08761 0.00000 174 16 H 1S -0.06271 0.13600 -0.14452 0.06178 0.00000 175 2S -0.02979 0.11969 -0.11340 0.04405 0.00000 176 17 H 1S -0.03671 -0.17356 -0.05942 0.09345 0.00000 177 2S -0.02889 -0.11752 -0.05204 0.07419 0.00000 178 18 H 1S 0.04866 0.03445 0.00078 -0.02481 -0.10085 179 2S 0.02920 0.02405 -0.00719 -0.01330 -0.07497 180 19 H 1S 0.04866 0.03445 0.00078 -0.02481 0.10085 181 2S 0.02920 0.02405 -0.00719 -0.01330 0.07497 31 32 33 34 35 O O O O O Eigenvalues -- -0.47266 -0.46810 -0.46130 -0.43037 -0.42861 1 1 C 1S 0.00335 0.00000 0.00246 -0.01063 0.00000 2 2S -0.00978 0.00000 -0.00341 0.02908 0.00000 3 2PX 0.03665 0.00000 -0.18474 -0.16593 0.00000 4 2PY 0.03819 0.00000 -0.08059 -0.17212 0.00000 5 2PZ 0.00000 0.01130 0.00000 0.00000 -0.24086 6 3S -0.00251 0.00000 -0.00961 0.01735 0.00000 7 3PX 0.02706 0.00000 -0.09043 -0.09259 0.00000 8 3PY 0.01218 0.00000 -0.03417 -0.06232 0.00000 9 3PZ 0.00000 0.00520 0.00000 0.00000 -0.10713 10 4XX -0.00319 0.00000 0.01452 0.01813 0.00000 11 4YY -0.00012 0.00000 -0.00330 -0.00196 0.00000 12 4ZZ 0.00246 0.00000 -0.00946 -0.01273 0.00000 13 4XY 0.00293 0.00000 -0.00598 -0.01611 0.00000 14 4XZ 0.00000 0.00050 0.00000 0.00000 -0.00526 15 4YZ 0.00000 0.00125 0.00000 0.00000 -0.02481 16 2 O 1S -0.00622 0.00000 0.02084 0.03962 0.00000 17 2S 0.01325 0.00000 -0.04516 -0.08638 0.00000 18 2PX -0.05712 0.00000 0.09141 0.29391 0.00000 19 2PY -0.06171 0.00000 0.07656 0.28393 0.00000 20 2PZ 0.00000 -0.02058 0.00000 0.00000 0.32813 21 3S 0.01656 0.00000 -0.10173 -0.15124 0.00000 22 3PX -0.04747 0.00000 0.06213 0.22957 0.00000 23 3PY -0.04505 0.00000 0.04513 0.19744 0.00000 24 3PZ 0.00000 -0.01815 0.00000 0.00000 0.24071 25 4XX -0.00348 0.00000 0.00880 0.01247 0.00000 26 4YY -0.00041 0.00000 -0.00105 0.00535 0.00000 27 4ZZ 0.00071 0.00000 -0.00206 -0.00555 0.00000 28 4XY 0.00078 0.00000 0.00446 0.00768 0.00000 29 4XZ 0.00000 -0.00063 0.00000 0.00000 0.01590 30 4YZ 0.00000 0.00055 0.00000 0.00000 0.00243 31 3 C 1S 0.01615 0.00000 -0.00638 -0.00458 0.00000 32 2S -0.03428 0.00000 0.01895 0.00856 0.00000 33 2PX 0.03146 0.00000 -0.04098 -0.19531 0.00000 34 2PY 0.07911 0.00000 0.18118 -0.08452 0.00000 35 2PZ 0.00000 0.00021 0.00000 0.00000 0.20930 36 3S -0.09824 0.00000 -0.06189 0.02547 0.00000 37 3PX -0.04831 0.00000 -0.04764 0.04071 0.00000 38 3PY -0.00250 0.00000 0.09842 0.03028 0.00000 39 3PZ 0.00000 -0.00363 0.00000 0.00000 0.13336 40 4XX 0.00001 0.00000 -0.00380 0.00150 0.00000 41 4YY 0.00002 0.00000 0.00147 0.00185 0.00000 42 4ZZ 0.00105 0.00000 -0.00036 -0.00175 0.00000 43 4XY 0.00381 0.00000 0.00090 -0.01796 0.00000 44 4XZ 0.00000 0.00322 0.00000 0.00000 -0.01038 45 4YZ 0.00000 0.00451 0.00000 0.00000 0.00596 46 4 C 1S -0.00716 0.00000 0.01227 0.00386 0.00000 47 2S 0.00996 0.00000 -0.02559 -0.00516 0.00000 48 2PX -0.08040 0.00000 -0.18403 0.18288 0.00000 49 2PY -0.01532 0.00000 0.02947 0.11330 0.00000 50 2PZ 0.00000 0.08524 0.00000 0.00000 0.12123 51 3S 0.07928 0.00000 -0.05936 -0.07740 0.00000 52 3PX -0.05536 0.00000 -0.09916 0.08742 0.00000 53 3PY -0.05936 0.00000 0.01880 0.09891 0.00000 54 3PZ 0.00000 0.05507 0.00000 0.00000 0.06882 55 4XX -0.00194 0.00000 0.00184 0.00176 0.00000 56 4YY 0.00295 0.00000 0.00051 -0.00018 0.00000 57 4ZZ -0.00100 0.00000 0.00048 0.00066 0.00000 58 4XY -0.00367 0.00000 0.00416 -0.00656 0.00000 59 4XZ 0.00000 0.00577 0.00000 0.00000 -0.00363 60 4YZ 0.00000 -0.00166 0.00000 0.00000 -0.00593 61 5 C 1S -0.01765 0.00000 -0.00279 -0.01435 0.00000 62 2S 0.03914 0.00000 0.00593 0.02943 0.00000 63 2PX 0.02829 0.00000 0.15149 -0.11285 0.00000 64 2PY -0.22299 0.00000 -0.05190 0.00329 0.00000 65 2PZ 0.00000 0.17949 0.00000 0.00000 0.04543 66 3S 0.03977 0.00000 0.00982 0.07741 0.00000 67 3PX 0.03528 0.00000 -0.00683 -0.02114 0.00000 68 3PY -0.01521 0.00000 0.00501 0.00210 0.00000 69 3PZ 0.00000 0.09227 0.00000 0.00000 0.02960 70 4XX -0.00402 0.00000 -0.00659 0.00049 0.00000 71 4YY 0.00024 0.00000 0.00713 -0.00197 0.00000 72 4ZZ -0.00046 0.00000 0.00006 -0.00064 0.00000 73 4XY -0.00862 0.00000 0.01024 -0.01139 0.00000 74 4XZ 0.00000 0.00416 0.00000 0.00000 -0.00576 75 4YZ 0.00000 0.00335 0.00000 0.00000 -0.00062 76 6 C 1S 0.00015 0.00000 -0.00170 -0.00100 0.00000 77 2S -0.00316 0.00000 0.00952 -0.00060 0.00000 78 2PX 0.15472 0.00000 -0.24693 0.11938 0.00000 79 2PY 0.28250 0.00000 0.03690 0.03240 0.00000 80 2PZ 0.00000 0.08395 0.00000 0.00000 0.01739 81 3S 0.05695 0.00000 0.00461 0.01204 0.00000 82 3PX 0.03181 0.00000 -0.07871 0.03969 0.00000 83 3PY 0.09909 0.00000 0.04923 -0.01316 0.00000 84 3PZ 0.00000 0.05683 0.00000 0.00000 0.00896 85 4XX -0.00372 0.00000 -0.01091 0.00557 0.00000 86 4YY 0.00566 0.00000 0.00486 -0.00257 0.00000 87 4ZZ 0.00006 0.00000 0.00014 0.00007 0.00000 88 4XY -0.01123 0.00000 0.01048 -0.00702 0.00000 89 4XZ 0.00000 -0.00119 0.00000 0.00000 -0.00101 90 4YZ 0.00000 0.00629 0.00000 0.00000 0.00155 91 7 C 1S 0.00278 0.00000 -0.02587 0.00601 0.00000 92 2S -0.01151 0.00000 0.05488 -0.01248 0.00000 93 2PX -0.20598 0.00000 0.07342 -0.09632 0.00000 94 2PY -0.23993 0.00000 0.10525 -0.04797 0.00000 95 2PZ 0.00000 0.00631 0.00000 0.00000 -0.00818 96 3S 0.01080 0.00000 0.11022 -0.00188 0.00000 97 3PX -0.08696 0.00000 0.02219 -0.05345 0.00000 98 3PY -0.09996 0.00000 0.02015 -0.01469 0.00000 99 3PZ 0.00000 -0.00013 0.00000 0.00000 -0.00270 100 4XX -0.00089 0.00000 -0.00422 0.00203 0.00000 101 4YY 0.00633 0.00000 0.00149 -0.00155 0.00000 102 4ZZ 0.00003 0.00000 -0.00142 0.00069 0.00000 103 4XY -0.00645 0.00000 0.00787 -0.00471 0.00000 104 4XZ 0.00000 0.00422 0.00000 0.00000 0.00199 105 4YZ 0.00000 0.00185 0.00000 0.00000 0.00148 106 8 C 1S -0.01351 0.00000 0.00984 -0.02317 0.00000 107 2S 0.03286 0.00000 -0.02511 0.05441 0.00000 108 2PX 0.04804 0.00000 -0.08206 0.04886 0.00000 109 2PY -0.10251 0.00000 -0.12141 0.05376 0.00000 110 2PZ 0.00000 -0.08417 0.00000 0.00000 -0.05178 111 3S 0.00052 0.00000 -0.00950 0.08792 0.00000 112 3PX 0.01380 0.00000 -0.02405 -0.04510 0.00000 113 3PY -0.00529 0.00000 0.04875 0.01234 0.00000 114 3PZ 0.00000 -0.04722 0.00000 0.00000 -0.03973 115 4XX 0.00505 0.00000 0.01526 0.00147 0.00000 116 4YY -0.00838 0.00000 -0.00992 -0.00329 0.00000 117 4ZZ -0.00022 0.00000 -0.00144 0.00027 0.00000 118 4XY -0.00908 0.00000 0.00865 -0.01169 0.00000 119 4XZ 0.00000 0.00765 0.00000 0.00000 0.00870 120 4YZ 0.00000 0.00588 0.00000 0.00000 0.01675 121 9 O 1S 0.04135 0.00000 0.02406 0.00393 0.00000 122 2S -0.09387 0.00000 -0.05647 -0.00852 0.00000 123 2PX -0.11739 0.00000 0.00993 -0.10437 0.00000 124 2PY 0.22511 0.00000 0.29223 -0.00885 0.00000 125 2PZ 0.00000 -0.19982 0.00000 0.00000 -0.32160 126 3S -0.16948 0.00000 -0.07343 -0.02901 0.00000 127 3PX -0.06181 0.00000 0.01283 -0.08750 0.00000 128 3PY 0.15462 0.00000 0.20042 -0.01456 0.00000 129 3PZ 0.00000 -0.14386 0.00000 0.00000 -0.23567 130 4XX 0.00299 0.00000 -0.00561 0.00536 0.00000 131 4YY 0.01390 0.00000 0.01570 -0.00126 0.00000 132 4ZZ -0.00409 0.00000 -0.00606 -0.00069 0.00000 133 4XY -0.00861 0.00000 -0.00220 -0.00527 0.00000 134 4XZ 0.00000 -0.00035 0.00000 0.00000 0.00016 135 4YZ 0.00000 -0.01174 0.00000 0.00000 -0.01590 136 10 H 1S 0.10539 0.00000 0.05024 0.02698 0.00000 137 2S 0.07212 0.00000 0.00381 -0.03090 0.00000 138 11 H 1S 0.11921 0.00000 -0.03086 0.01149 0.00000 139 2S 0.08385 0.00000 -0.05142 0.01141 0.00000 140 12 H 1S 0.03988 0.00000 -0.15849 0.07289 0.00000 141 2S 0.02835 0.00000 -0.12604 0.05475 0.00000 142 13 C 1S 0.01532 0.00000 -0.00887 0.01772 0.00000 143 2S -0.03453 0.00000 0.01596 -0.03504 0.00000 144 2PX 0.04777 0.00000 -0.13026 0.11598 0.00000 145 2PY 0.16458 0.00000 -0.03086 0.03191 0.00000 146 2PZ 0.00000 0.32754 0.00000 0.00000 -0.07890 147 3S -0.06347 0.00000 0.06406 -0.09171 0.00000 148 3PX 0.06450 0.00000 -0.02758 0.04021 0.00000 149 3PY 0.06260 0.00000 -0.03444 0.02935 0.00000 150 3PZ 0.00000 0.18657 0.00000 0.00000 -0.04824 151 4XX -0.00273 0.00000 -0.00708 0.00777 0.00000 152 4YY 0.00680 0.00000 0.00813 -0.00773 0.00000 153 4ZZ 0.00046 0.00000 0.00197 -0.00130 0.00000 154 4XY 0.00456 0.00000 0.00081 0.00312 0.00000 155 4XZ 0.00000 0.01792 0.00000 0.00000 -0.00874 156 4YZ 0.00000 -0.00928 0.00000 0.00000 0.00105 157 14 O 1S 0.00006 0.00000 -0.01583 0.00751 0.00000 158 2S 0.00419 0.00000 0.03365 -0.01441 0.00000 159 2PX 0.06499 0.00000 0.12807 -0.08044 0.00000 160 2PY 0.15455 0.00000 -0.07643 0.11331 0.00000 161 2PZ 0.00000 0.39187 0.00000 0.00000 -0.12900 162 3S -0.02372 0.00000 0.06888 -0.04001 0.00000 163 3PX 0.04603 0.00000 0.07332 -0.04612 0.00000 164 3PY 0.09134 0.00000 -0.04292 0.07047 0.00000 165 3PZ 0.00000 0.24658 0.00000 0.00000 -0.08608 166 4XX -0.00465 0.00000 -0.00582 0.00315 0.00000 167 4YY 0.00643 0.00000 -0.00038 0.00127 0.00000 168 4ZZ 0.00186 0.00000 0.00168 -0.00109 0.00000 169 4XY -0.00943 0.00000 0.00481 -0.00615 0.00000 170 4XZ 0.00000 -0.02869 0.00000 0.00000 0.00871 171 4YZ 0.00000 0.00567 0.00000 0.00000 -0.00188 172 15 H 1S 0.06768 0.00000 0.02117 -0.02929 0.00000 173 2S 0.06977 0.00000 0.02763 -0.02534 0.00000 174 16 H 1S 0.01683 0.00000 0.02094 0.03488 0.00000 175 2S 0.03502 0.00000 0.00819 0.00352 0.00000 176 17 H 1S -0.02877 0.00000 0.12562 0.13731 0.00000 177 2S -0.01705 0.00000 0.10426 0.10991 0.00000 178 18 H 1S 0.01811 0.00741 -0.06792 -0.08895 -0.14640 179 2S 0.01620 0.00858 -0.05930 -0.09047 -0.13538 180 19 H 1S 0.01811 -0.00741 -0.06792 -0.08895 0.14640 181 2S 0.01620 -0.00858 -0.05930 -0.09047 0.13538 36 37 38 39 40 O O O O O Eigenvalues -- -0.41668 -0.39480 -0.32265 -0.30845 -0.27185 1 1 C 1S -0.00128 0.00000 0.00182 0.00000 0.00000 2 2S 0.00368 0.00000 -0.00455 0.00000 0.00000 3 2PX 0.01560 0.00000 0.00317 0.00000 0.00000 4 2PY -0.07449 0.00000 0.01109 0.00000 0.00000 5 2PZ 0.00000 -0.10679 0.00000 0.01089 -0.02592 6 3S 0.00078 0.00000 -0.00625 0.00000 0.00000 7 3PX 0.01488 0.00000 0.00227 0.00000 0.00000 8 3PY -0.03790 0.00000 0.00300 0.00000 0.00000 9 3PZ 0.00000 -0.03883 0.00000 -0.02654 0.01648 10 4XX -0.00224 0.00000 -0.00099 0.00000 0.00000 11 4YY 0.00403 0.00000 0.00018 0.00000 0.00000 12 4ZZ -0.00286 0.00000 0.00054 0.00000 0.00000 13 4XY 0.00033 0.00000 0.00159 0.00000 0.00000 14 4XZ 0.00000 -0.00233 0.00000 0.00065 -0.00070 15 4YZ 0.00000 -0.01679 0.00000 0.00938 -0.01315 16 2 O 1S 0.01097 0.00000 -0.00090 0.00000 0.00000 17 2S -0.02197 0.00000 0.00118 0.00000 0.00000 18 2PX -0.07071 0.00000 -0.03800 0.00000 0.00000 19 2PY 0.06887 0.00000 -0.02363 0.00000 0.00000 20 2PZ 0.00000 0.27421 0.00000 -0.18078 0.23496 21 3S -0.05965 0.00000 0.00188 0.00000 0.00000 22 3PX -0.04031 0.00000 -0.03116 0.00000 0.00000 23 3PY 0.04793 0.00000 -0.01828 0.00000 0.00000 24 3PZ 0.00000 0.21920 0.00000 -0.14517 0.21258 25 4XX 0.00016 0.00000 -0.00018 0.00000 0.00000 26 4YY 0.00578 0.00000 -0.00110 0.00000 0.00000 27 4ZZ 0.00137 0.00000 0.00058 0.00000 0.00000 28 4XY -0.00637 0.00000 -0.00016 0.00000 0.00000 29 4XZ 0.00000 0.00813 0.00000 0.00008 -0.00134 30 4YZ 0.00000 0.00355 0.00000 -0.00431 0.00669 31 3 C 1S -0.02315 0.00000 -0.00795 0.00000 0.00000 32 2S 0.05132 0.00000 0.01968 0.00000 0.00000 33 2PX 0.00495 0.00000 0.03315 0.00000 0.00000 34 2PY -0.22185 0.00000 0.03856 0.00000 0.00000 35 2PZ 0.00000 -0.01217 0.00000 0.15505 -0.26016 36 3S 0.12160 0.00000 -0.00770 0.00000 0.00000 37 3PX 0.02906 0.00000 -0.00747 0.00000 0.00000 38 3PY -0.10731 0.00000 0.01444 0.00000 0.00000 39 3PZ 0.00000 -0.00129 0.00000 0.09120 -0.19482 40 4XX -0.01709 0.00000 -0.00380 0.00000 0.00000 41 4YY 0.01288 0.00000 0.00133 0.00000 0.00000 42 4ZZ 0.00003 0.00000 0.00052 0.00000 0.00000 43 4XY -0.00127 0.00000 0.00169 0.00000 0.00000 44 4XZ 0.00000 -0.01855 0.00000 0.01565 -0.01467 45 4YZ 0.00000 -0.00026 0.00000 0.01107 0.01116 46 4 C 1S 0.02236 0.00000 0.00566 0.00000 0.00000 47 2S -0.05120 0.00000 -0.01146 0.00000 0.00000 48 2PX -0.07866 0.00000 -0.06633 0.00000 0.00000 49 2PY 0.19448 0.00000 0.00505 0.00000 0.00000 50 2PZ 0.00000 -0.15820 0.00000 0.32487 -0.03692 51 3S -0.10411 0.00000 -0.01614 0.00000 0.00000 52 3PX -0.05759 0.00000 -0.06952 0.00000 0.00000 53 3PY 0.08696 0.00000 -0.00037 0.00000 0.00000 54 3PZ 0.00000 -0.11540 0.00000 0.26345 -0.03871 55 4XX -0.00912 0.00000 0.00347 0.00000 0.00000 56 4YY 0.01576 0.00000 -0.00406 0.00000 0.00000 57 4ZZ 0.00129 0.00000 0.00056 0.00000 0.00000 58 4XY -0.00582 0.00000 0.00692 0.00000 0.00000 59 4XZ 0.00000 -0.00606 0.00000 -0.00104 0.01795 60 4YZ 0.00000 0.00479 0.00000 -0.00558 0.00549 61 5 C 1S -0.01540 0.00000 -0.03594 0.00000 0.00000 62 2S 0.03202 0.00000 0.06391 0.00000 0.00000 63 2PX 0.13401 0.00000 0.17014 0.00000 0.00000 64 2PY -0.17860 0.00000 0.16755 0.00000 0.00000 65 2PZ 0.00000 -0.20684 0.00000 0.11652 0.27081 66 3S 0.06992 0.00000 0.32731 0.00000 0.00000 67 3PX 0.02033 0.00000 0.13115 0.00000 0.00000 68 3PY -0.03758 0.00000 0.13853 0.00000 0.00000 69 3PZ 0.00000 -0.13908 0.00000 0.07870 0.21637 70 4XX -0.01005 0.00000 0.00136 0.00000 0.00000 71 4YY 0.00754 0.00000 -0.00115 0.00000 0.00000 72 4ZZ -0.00060 0.00000 -0.00134 0.00000 0.00000 73 4XY -0.00111 0.00000 0.00516 0.00000 0.00000 74 4XZ 0.00000 0.00660 0.00000 -0.01307 0.00415 75 4YZ 0.00000 0.00807 0.00000 0.01275 -0.00538 76 6 C 1S -0.00396 0.00000 0.00291 0.00000 0.00000 77 2S 0.01237 0.00000 -0.00609 0.00000 0.00000 78 2PX -0.14851 0.00000 0.02183 0.00000 0.00000 79 2PY 0.18290 0.00000 -0.07764 0.00000 0.00000 80 2PZ 0.00000 -0.23609 0.00000 -0.21698 0.19590 81 3S 0.00206 0.00000 0.04434 0.00000 0.00000 82 3PX -0.05579 0.00000 -0.02218 0.00000 0.00000 83 3PY 0.08452 0.00000 -0.12543 0.00000 0.00000 84 3PZ 0.00000 -0.14155 0.00000 -0.16119 0.14519 85 4XX -0.01862 0.00000 -0.00038 0.00000 0.00000 86 4YY 0.01273 0.00000 0.00102 0.00000 0.00000 87 4ZZ -0.00020 0.00000 0.00074 0.00000 0.00000 88 4XY 0.00354 0.00000 0.00638 0.00000 0.00000 89 4XZ 0.00000 0.00889 0.00000 0.00854 0.00144 90 4YZ 0.00000 -0.00295 0.00000 0.01238 0.01315 91 7 C 1S 0.00411 0.00000 -0.00615 0.00000 0.00000 92 2S -0.01409 0.00000 0.01997 0.00000 0.00000 93 2PX 0.15669 0.00000 0.01829 0.00000 0.00000 94 2PY -0.15691 0.00000 0.04784 0.00000 0.00000 95 2PZ 0.00000 -0.18410 0.00000 -0.32350 -0.11131 96 3S -0.00422 0.00000 -0.06159 0.00000 0.00000 97 3PX 0.06901 0.00000 -0.02601 0.00000 0.00000 98 3PY -0.03880 0.00000 -0.01018 0.00000 0.00000 99 3PZ 0.00000 -0.12656 0.00000 -0.24226 -0.09568 100 4XX -0.01456 0.00000 0.00252 0.00000 0.00000 101 4YY 0.02028 0.00000 -0.00548 0.00000 0.00000 102 4ZZ 0.00019 0.00000 0.00075 0.00000 0.00000 103 4XY -0.00215 0.00000 -0.00017 0.00000 0.00000 104 4XZ 0.00000 -0.00336 0.00000 -0.00169 0.01575 105 4YZ 0.00000 -0.00904 0.00000 -0.00782 0.00012 106 8 C 1S 0.01103 0.00000 -0.00326 0.00000 0.00000 107 2S -0.02415 0.00000 0.00512 0.00000 0.00000 108 2PX -0.14471 0.00000 0.01530 0.00000 0.00000 109 2PY 0.22969 0.00000 -0.00865 0.00000 0.00000 110 2PZ 0.00000 -0.04813 0.00000 -0.09139 -0.26797 111 3S -0.03574 0.00000 0.01835 0.00000 0.00000 112 3PX -0.06538 0.00000 0.02583 0.00000 0.00000 113 3PY 0.00345 0.00000 0.02631 0.00000 0.00000 114 3PZ 0.00000 -0.02424 0.00000 -0.05148 -0.18083 115 4XX -0.01347 0.00000 0.00045 0.00000 0.00000 116 4YY 0.01474 0.00000 -0.00085 0.00000 0.00000 117 4ZZ 0.00137 0.00000 -0.00013 0.00000 0.00000 118 4XY -0.00585 0.00000 0.00148 0.00000 0.00000 119 4XZ 0.00000 -0.01446 0.00000 -0.01761 -0.01171 120 4YZ 0.00000 -0.00509 0.00000 0.00548 -0.01773 121 9 O 1S -0.02493 0.00000 -0.00058 0.00000 0.00000 122 2S 0.05624 0.00000 -0.00003 0.00000 0.00000 123 2PX 0.04058 0.00000 0.00591 0.00000 0.00000 124 2PY -0.22743 0.00000 0.00166 0.00000 0.00000 125 2PZ 0.00000 0.17163 0.00000 0.13332 0.25718 126 3S 0.09286 0.00000 0.01533 0.00000 0.00000 127 3PX 0.01128 0.00000 0.00960 0.00000 0.00000 128 3PY -0.16792 0.00000 0.00502 0.00000 0.00000 129 3PZ 0.00000 0.14037 0.00000 0.10954 0.23260 130 4XX -0.00405 0.00000 -0.00027 0.00000 0.00000 131 4YY -0.00894 0.00000 -0.00059 0.00000 0.00000 132 4ZZ 0.00399 0.00000 -0.00007 0.00000 0.00000 133 4XY 0.00460 0.00000 0.00059 0.00000 0.00000 134 4XZ 0.00000 -0.00270 0.00000 -0.00362 -0.00803 135 4YZ 0.00000 0.00918 0.00000 0.00525 0.00797 136 10 H 1S -0.07829 0.00000 -0.00027 0.00000 0.00000 137 2S -0.05911 0.00000 0.00802 0.00000 0.00000 138 11 H 1S 0.13919 0.00000 -0.03075 0.00000 0.00000 139 2S 0.15340 0.00000 -0.04095 0.00000 0.00000 140 12 H 1S -0.13895 0.00000 0.00522 0.00000 0.00000 141 2S -0.13203 0.00000 -0.05453 0.00000 0.00000 142 13 C 1S 0.00759 0.00000 -0.00107 0.00000 0.00000 143 2S -0.01655 0.00000 0.01860 0.00000 0.00000 144 2PX 0.00337 0.00000 -0.04213 0.00000 0.00000 145 2PY 0.02119 0.00000 -0.16163 0.00000 0.00000 146 2PZ 0.00000 0.10972 0.00000 0.00243 0.01647 147 3S -0.02339 0.00000 -0.07149 0.00000 0.00000 148 3PX 0.02550 0.00000 0.07644 0.00000 0.00000 149 3PY -0.00121 0.00000 0.02502 0.00000 0.00000 150 3PZ 0.00000 0.07390 0.00000 0.00852 0.01407 151 4XX -0.00333 0.00000 0.01934 0.00000 0.00000 152 4YY 0.00466 0.00000 -0.02408 0.00000 0.00000 153 4ZZ 0.00054 0.00000 0.00196 0.00000 0.00000 154 4XY 0.00450 0.00000 0.04453 0.00000 0.00000 155 4XZ 0.00000 0.01953 0.00000 -0.00882 -0.01714 156 4YZ 0.00000 0.00128 0.00000 -0.00054 -0.00552 157 14 O 1S -0.00309 0.00000 -0.00085 0.00000 0.00000 158 2S 0.00942 0.00000 0.00881 0.00000 0.00000 159 2PX 0.04654 0.00000 0.11878 0.00000 0.00000 160 2PY 0.06358 0.00000 0.53798 0.00000 0.00000 161 2PZ 0.00000 0.24545 0.00000 -0.06995 -0.15916 162 3S -0.00131 0.00000 -0.02863 0.00000 0.00000 163 3PX 0.03260 0.00000 0.09262 0.00000 0.00000 164 3PY 0.04415 0.00000 0.39475 0.00000 0.00000 165 3PZ 0.00000 0.16939 0.00000 -0.05932 -0.12837 166 4XX -0.00163 0.00000 -0.00431 0.00000 0.00000 167 4YY 0.00232 0.00000 0.00745 0.00000 0.00000 168 4ZZ 0.00114 0.00000 0.00239 0.00000 0.00000 169 4XY -0.00311 0.00000 -0.01697 0.00000 0.00000 170 4XZ 0.00000 -0.01529 0.00000 0.00385 0.00727 171 4YZ 0.00000 0.00378 0.00000 -0.00068 -0.00260 172 15 H 1S 0.00935 0.00000 -0.18382 0.00000 0.00000 173 2S 0.02576 0.00000 -0.26386 0.00000 0.00000 174 16 H 1S 0.13353 0.00000 -0.01431 0.00000 0.00000 175 2S 0.14437 0.00000 -0.04285 0.00000 0.00000 176 17 H 1S -0.01172 0.00000 -0.00588 0.00000 0.00000 177 2S -0.00870 0.00000 -0.00422 0.00000 0.00000 178 18 H 1S -0.01448 -0.07694 0.00384 0.02484 -0.03885 179 2S -0.00865 -0.08861 0.00644 0.06651 -0.07629 180 19 H 1S -0.01448 0.07694 0.00384 -0.02484 0.03885 181 2S -0.00865 0.08861 0.00644 -0.06651 0.07629 41 42 43 44 45 V V V V V Eigenvalues -- -0.01327 0.03238 0.10117 0.11288 0.12812 1 1 C 1S 0.00000 0.00000 0.00000 0.03636 -0.11051 2 2S 0.00000 0.00000 0.00000 -0.05206 0.13199 3 2PX 0.00000 0.00000 0.00000 -0.09698 -0.02528 4 2PY 0.00000 0.00000 0.00000 0.16650 0.17680 5 2PZ -0.02697 -0.00128 -0.06615 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.32448 1.81698 7 3PX 0.00000 0.00000 0.00000 -0.25089 -0.07488 8 3PY 0.00000 0.00000 0.00000 0.55514 0.48806 9 3PZ -0.05442 0.04125 -0.19828 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.00573 -0.01576 11 4YY 0.00000 0.00000 0.00000 0.01338 0.00336 12 4ZZ 0.00000 0.00000 0.00000 -0.00795 -0.00783 13 4XY 0.00000 0.00000 0.00000 -0.00652 -0.00474 14 4XZ 0.00147 -0.00047 0.00355 0.00000 0.00000 15 4YZ -0.00021 -0.01113 0.00608 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 -0.09108 -0.01780 17 2S 0.00000 0.00000 0.00000 0.14221 0.01303 18 2PX 0.00000 0.00000 0.00000 0.06324 -0.03692 19 2PY 0.00000 0.00000 0.00000 0.07143 -0.01725 20 2PZ -0.01441 0.14270 -0.07163 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 1.02360 0.33537 22 3PX 0.00000 0.00000 0.00000 0.13580 0.09113 23 3PY 0.00000 0.00000 0.00000 0.18084 -0.08066 24 3PZ -0.01401 0.16119 -0.06269 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 -0.02418 -0.00248 26 4YY 0.00000 0.00000 0.00000 -0.02478 -0.00385 27 4ZZ 0.00000 0.00000 0.00000 -0.03062 -0.01361 28 4XY 0.00000 0.00000 0.00000 -0.00254 -0.00794 29 4XZ 0.00212 -0.01006 0.01207 0.00000 0.00000 30 4YZ 0.00143 0.00920 -0.00243 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.02529 0.00363 32 2S 0.00000 0.00000 0.00000 -0.01301 0.00113 33 2PX 0.00000 0.00000 0.00000 0.16342 -0.00652 34 2PY 0.00000 0.00000 0.00000 -0.01727 0.00049 35 2PZ 0.04836 -0.31803 0.23320 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -0.39834 0.26733 37 3PX 0.00000 0.00000 0.00000 0.27936 0.55948 38 3PY 0.00000 0.00000 0.00000 0.06022 -0.02517 39 3PZ 0.07303 -0.41295 0.28652 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.02331 -0.00943 41 4YY 0.00000 0.00000 0.00000 -0.01296 0.01255 42 4ZZ 0.00000 0.00000 0.00000 -0.00730 -0.00268 43 4XY 0.00000 0.00000 0.00000 -0.01752 0.01129 44 4XZ 0.00513 0.00605 -0.00388 0.00000 0.00000 45 4YZ 0.02293 0.01760 0.01846 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.01607 -0.05307 47 2S 0.00000 0.00000 0.00000 -0.01685 0.13820 48 2PX 0.00000 0.00000 0.00000 0.01001 -0.05673 49 2PY 0.00000 0.00000 0.00000 -0.06732 0.15562 50 2PZ 0.20640 0.29086 -0.02163 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -0.29641 0.21924 52 3PX 0.00000 0.00000 0.00000 0.19665 -0.09388 53 3PY 0.00000 0.00000 0.00000 -0.27164 0.91930 54 3PZ 0.24294 0.44529 0.06128 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 -0.01210 -0.00069 56 4YY 0.00000 0.00000 0.00000 0.02260 -0.00099 57 4ZZ 0.00000 0.00000 0.00000 -0.00270 0.00346 58 4XY 0.00000 0.00000 0.00000 0.00401 0.00426 59 4XZ -0.01427 0.01078 -0.02713 0.00000 0.00000 60 4YZ -0.00125 0.01460 0.00105 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.01577 0.01106 62 2S 0.00000 0.00000 0.00000 -0.02873 -0.04027 63 2PX 0.00000 0.00000 0.00000 0.05272 0.04256 64 2PY 0.00000 0.00000 0.00000 -0.01672 0.00108 65 2PZ -0.18771 -0.03390 -0.28318 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.27537 0.22143 67 3PX 0.00000 0.00000 0.00000 0.09651 -0.21621 68 3PY 0.00000 0.00000 0.00000 -0.01081 -0.25872 69 3PZ -0.26451 -0.05776 -0.44414 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00541 0.00009 71 4YY 0.00000 0.00000 0.00000 -0.00374 0.00490 72 4ZZ 0.00000 0.00000 0.00000 -0.00153 -0.00194 73 4XY 0.00000 0.00000 0.00000 0.00714 -0.01120 74 4XZ -0.01617 -0.01883 0.01566 0.00000 0.00000 75 4YZ -0.01901 0.02296 0.00878 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.02597 -0.01278 77 2S 0.00000 0.00000 0.00000 -0.05511 0.04407 78 2PX 0.00000 0.00000 0.00000 0.01827 0.01162 79 2PY 0.00000 0.00000 0.00000 0.02906 0.03536 80 2PZ 0.21384 -0.28385 0.07991 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 -0.25646 -0.19942 82 3PX 0.00000 0.00000 0.00000 -0.05210 0.29659 83 3PY 0.00000 0.00000 0.00000 0.07029 0.01551 84 3PZ 0.27765 -0.41595 0.13999 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00778 -0.00519 86 4YY 0.00000 0.00000 0.00000 -0.00277 -0.00229 87 4ZZ 0.00000 0.00000 0.00000 -0.00229 0.00302 88 4XY 0.00000 0.00000 0.00000 -0.00097 0.00607 89 4XZ -0.00193 -0.01220 0.00171 0.00000 0.00000 90 4YZ -0.01196 -0.01477 -0.02263 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00420 -0.01190 92 2S 0.00000 0.00000 0.00000 -0.00278 0.00102 93 2PX 0.00000 0.00000 0.00000 -0.00928 -0.00515 94 2PY 0.00000 0.00000 0.00000 0.03216 -0.00087 95 2PZ 0.04701 0.32615 0.14339 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 -0.08158 0.55878 97 3PX 0.00000 0.00000 0.00000 0.06980 -0.08969 98 3PY 0.00000 0.00000 0.00000 0.11105 0.20558 99 3PZ 0.06567 0.47597 0.22450 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 -0.00696 0.00191 101 4YY 0.00000 0.00000 0.00000 0.01222 0.00065 102 4ZZ 0.00000 0.00000 0.00000 -0.00182 -0.00177 103 4XY 0.00000 0.00000 0.00000 -0.01561 0.00040 104 4XZ 0.02141 -0.01048 0.02138 0.00000 0.00000 105 4YZ 0.00262 -0.01237 -0.00395 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.01826 -0.00405 107 2S 0.00000 0.00000 0.00000 -0.02422 0.03082 108 2PX 0.00000 0.00000 0.00000 0.09187 -0.01038 109 2PY 0.00000 0.00000 0.00000 0.10010 0.02808 110 2PZ -0.28462 -0.05392 -0.30420 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 -0.08700 -0.28378 112 3PX 0.00000 0.00000 0.00000 0.11149 -0.37911 113 3PY 0.00000 0.00000 0.00000 0.22658 -0.09591 114 3PZ -0.30838 -0.07597 -0.42362 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.01160 0.00338 116 4YY 0.00000 0.00000 0.00000 0.00540 -0.00377 117 4ZZ 0.00000 0.00000 0.00000 -0.00872 0.00184 118 4XY 0.00000 0.00000 0.00000 0.02841 -0.00467 119 4XZ -0.00103 0.02177 0.00083 0.00000 0.00000 120 4YZ -0.00300 -0.02542 0.00476 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 -0.07172 -0.00633 122 2S 0.00000 0.00000 0.00000 0.10898 0.01252 123 2PX 0.00000 0.00000 0.00000 -0.07868 -0.04238 124 2PY 0.00000 0.00000 0.00000 0.18059 -0.00206 125 2PZ 0.14294 0.02127 0.12304 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.83271 0.00488 127 3PX 0.00000 0.00000 0.00000 -0.16311 -0.10163 128 3PY 0.00000 0.00000 0.00000 0.29314 -0.00783 129 3PZ 0.15799 0.03170 0.15970 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 -0.02736 -0.00275 131 4YY 0.00000 0.00000 0.00000 -0.01474 -0.00019 132 4ZZ 0.00000 0.00000 0.00000 -0.02937 -0.00385 133 4XY 0.00000 0.00000 0.00000 -0.00880 -0.00197 134 4XZ -0.00959 0.00204 -0.01169 0.00000 0.00000 135 4YZ -0.00065 -0.00396 -0.00307 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 -0.08414 -0.02012 137 2S 0.00000 0.00000 0.00000 -0.89124 -0.23725 138 11 H 1S 0.00000 0.00000 0.00000 0.05363 0.00130 139 2S 0.00000 0.00000 0.00000 0.25414 -0.00511 140 12 H 1S 0.00000 0.00000 0.00000 0.02504 -0.02332 141 2S 0.00000 0.00000 0.00000 0.20760 -0.21975 142 13 C 1S 0.00000 0.00000 0.00000 0.00248 -0.00694 143 2S 0.00000 0.00000 0.00000 -0.00102 -0.00038 144 2PX 0.00000 0.00000 0.00000 -0.00907 0.00463 145 2PY 0.00000 0.00000 0.00000 -0.07278 0.06954 146 2PZ -0.31244 0.03548 0.36863 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 -0.08968 0.32239 148 3PX 0.00000 0.00000 0.00000 -0.01822 -0.03182 149 3PY 0.00000 0.00000 0.00000 -0.14897 0.09079 150 3PZ -0.32533 0.06665 0.53321 0.00000 0.00000 151 4XX 0.00000 0.00000 0.00000 -0.00186 -0.00025 152 4YY 0.00000 0.00000 0.00000 0.00009 0.00382 153 4ZZ 0.00000 0.00000 0.00000 0.00076 -0.00169 154 4XY 0.00000 0.00000 0.00000 0.00135 -0.00018 155 4XZ 0.02896 -0.00305 -0.00999 0.00000 0.00000 156 4YZ 0.00040 0.00577 0.01617 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00194 0.00176 158 2S 0.00000 0.00000 0.00000 -0.00930 -0.00074 159 2PX 0.00000 0.00000 0.00000 0.01115 0.00411 160 2PY 0.00000 0.00000 0.00000 0.04530 -0.03086 161 2PZ 0.30413 -0.01214 -0.25823 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00335 -0.04003 163 3PX 0.00000 0.00000 0.00000 0.01358 0.01469 164 3PY 0.00000 0.00000 0.00000 0.06605 -0.05059 165 3PZ 0.32535 -0.03575 -0.33022 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 -0.00153 -0.00076 167 4YY 0.00000 0.00000 0.00000 -0.00049 0.00184 168 4ZZ 0.00000 0.00000 0.00000 -0.00172 0.00117 169 4XY 0.00000 0.00000 0.00000 -0.00020 0.00034 170 4XZ -0.00281 0.00086 -0.00240 0.00000 0.00000 171 4YZ 0.00084 0.00189 0.00315 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 -0.01036 0.00942 173 2S 0.00000 0.00000 0.00000 0.19858 -0.22147 174 16 H 1S 0.00000 0.00000 0.00000 0.06507 -0.00701 175 2S 0.00000 0.00000 0.00000 0.58894 -1.12358 176 17 H 1S 0.00000 0.00000 0.00000 -0.00050 -0.04011 177 2S 0.00000 0.00000 0.00000 -0.11961 -0.82734 178 18 H 1S -0.00484 -0.02862 0.01196 -0.01289 -0.01420 179 2S 0.05958 -0.06507 0.23017 -0.00571 -0.92681 180 19 H 1S 0.00484 0.02862 -0.01196 -0.01289 -0.01420 181 2S -0.05958 0.06507 -0.23017 -0.00571 -0.92681 46 47 48 49 50 V V V V V Eigenvalues -- 0.16193 0.16514 0.19062 0.19492 0.19944 1 1 C 1S -0.01932 -0.04053 0.04853 -0.08167 0.00000 2 2S 0.04927 0.06016 -0.07199 0.09588 0.00000 3 2PX -0.07742 0.09652 0.30685 0.16392 0.00000 4 2PY 0.02816 0.11407 0.13619 -0.13559 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.41178 6 3S 0.30678 0.65271 -0.77525 1.25503 0.00000 7 3PX -0.35796 0.40298 1.02856 0.67533 0.00000 8 3PY 0.19069 0.48131 0.51968 -0.67470 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.37276 10 4XX -0.00597 0.01157 0.01520 0.01808 0.00000 11 4YY 0.00534 -0.00614 -0.00181 -0.01775 0.00000 12 4ZZ 0.00040 -0.01555 -0.01608 0.00376 0.00000 13 4XY -0.00024 -0.00928 -0.00574 0.01556 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01584 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01146 16 2 O 1S -0.00276 -0.01800 -0.03876 0.05656 0.00000 17 2S 0.00905 0.02243 0.03875 -0.05558 0.00000 18 2PX 0.00657 0.12202 -0.01827 -0.00065 0.00000 19 2PY 0.05703 0.04523 0.02960 -0.27244 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.12411 21 3S 0.03733 0.29773 0.54409 -0.87723 0.00000 22 3PX -0.02126 0.08939 -0.07949 0.08628 0.00000 23 3PY 0.10656 0.08445 0.11767 -0.60864 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.25810 25 4XX -0.00146 -0.01619 -0.02179 0.03179 0.00000 26 4YY 0.00574 0.00736 -0.00833 0.01558 0.00000 27 4ZZ 0.00036 -0.01219 -0.02338 0.02541 0.00000 28 4XY -0.00501 0.01382 0.01347 -0.00846 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.01102 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00660 31 3 C 1S -0.02649 0.02338 0.03072 0.00163 0.00000 32 2S 0.07509 -0.03189 -0.02932 0.01622 0.00000 33 2PX 0.05412 0.12473 0.07560 -0.06837 0.00000 34 2PY -0.00358 -0.01121 -0.03658 -0.00701 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10457 36 3S 0.09658 -0.02610 -0.41963 -0.37430 0.00000 37 3PX -0.06594 0.27660 0.10286 -0.17134 0.00000 38 3PY 0.27754 0.01403 -0.16431 -0.20690 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10449 40 4XX 0.00462 0.02756 0.00371 -0.00233 0.00000 41 4YY -0.01120 -0.00554 0.01356 0.00172 0.00000 42 4ZZ 0.00384 -0.00728 -0.00297 0.00228 0.00000 43 4XY 0.00777 -0.01256 -0.00692 0.01042 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01427 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00360 46 4 C 1S 0.00845 0.03014 -0.01422 0.01410 0.00000 47 2S 0.00754 -0.02318 0.04343 -0.02870 0.00000 48 2PX 0.05552 -0.00516 0.01163 0.00225 0.00000 49 2PY -0.10106 -0.08695 0.00800 -0.08084 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09668 51 3S -0.26774 -0.53212 0.10042 -0.09782 0.00000 52 3PX 0.47735 0.20930 -0.30996 -0.27329 0.00000 53 3PY -0.44107 -0.21026 0.14141 -0.38755 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.02885 55 4XX -0.00450 -0.00806 0.00343 0.00261 0.00000 56 4YY 0.00298 0.02080 -0.00073 -0.00264 0.00000 57 4ZZ 0.00287 -0.00231 0.00022 -0.00051 0.00000 58 4XY 0.01329 -0.00348 -0.00316 -0.00747 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00444 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01008 61 5 C 1S -0.00773 0.01007 -0.00883 -0.01913 0.00000 62 2S 0.04649 -0.02297 0.01053 0.03685 0.00000 63 2PX 0.10229 0.01471 0.00524 0.00068 0.00000 64 2PY 0.01617 -0.01718 -0.00254 0.00851 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.08048 66 3S -0.41955 -0.09666 0.26352 0.19242 0.00000 67 3PX 0.24400 0.04435 -0.21711 -0.01185 0.00000 68 3PY 0.28647 -0.14051 0.05036 0.42076 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.06604 70 4XX 0.00846 0.00305 0.00496 0.00930 0.00000 71 4YY -0.01479 0.00091 -0.00618 -0.01336 0.00000 72 4ZZ 0.00475 -0.00276 0.00032 0.00090 0.00000 73 4XY -0.01324 0.01543 -0.00918 0.00627 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00374 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00118 76 6 C 1S -0.02707 0.01743 -0.01664 0.04098 0.00000 77 2S 0.01860 -0.02723 0.02179 -0.09407 0.00000 78 2PX 0.12738 -0.07212 0.10974 -0.03305 0.00000 79 2PY -0.07209 -0.01793 -0.02558 -0.00361 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02798 81 3S 0.91102 -0.30640 0.31937 -0.20288 0.00000 82 3PX 0.16703 -0.21673 0.38269 -0.29815 0.00000 83 3PY -0.01097 -0.18434 0.06921 0.19818 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04719 85 4XX -0.01499 0.00817 -0.01208 0.00766 0.00000 86 4YY 0.01887 -0.00467 0.00890 0.00253 0.00000 87 4ZZ -0.00110 -0.00182 0.00108 -0.00419 0.00000 88 4XY 0.01434 -0.00542 0.00480 0.00128 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00158 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00600 91 7 C 1S -0.03586 0.05099 -0.02531 -0.02713 0.00000 92 2S 0.06902 -0.08787 0.02813 0.07059 0.00000 93 2PX 0.06786 0.02949 0.05221 -0.04565 0.00000 94 2PY -0.12917 0.09312 -0.11924 0.03259 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00114 96 3S 0.44591 -0.78725 0.55930 0.18389 0.00000 97 3PX 0.01896 -0.04723 0.16639 0.04738 0.00000 98 3PY -0.62647 0.31220 -0.32751 -0.08334 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01709 100 4XX 0.01277 -0.00395 0.00740 -0.00570 0.00000 101 4YY -0.02090 0.00888 -0.00898 0.00317 0.00000 102 4ZZ 0.00348 -0.00260 0.00024 0.00206 0.00000 103 4XY 0.00650 -0.00352 -0.00071 -0.00660 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00525 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00070 106 8 C 1S -0.00319 0.00250 -0.02156 0.02817 0.00000 107 2S -0.00754 -0.00929 0.06104 -0.05433 0.00000 108 2PX -0.01580 0.02732 -0.01777 0.03804 0.00000 109 2PY -0.09106 -0.00710 0.04516 0.01391 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.04688 111 3S 0.27485 -0.04858 0.12825 -0.22812 0.00000 112 3PX 0.01566 0.08831 0.06336 0.05561 0.00000 113 3PY 0.14266 -0.10260 0.11172 0.08488 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.07381 115 4XX -0.01208 -0.00706 -0.00605 0.01612 0.00000 116 4YY 0.01079 0.00871 -0.00182 -0.00807 0.00000 117 4ZZ 0.00187 -0.00223 0.00377 -0.00626 0.00000 118 4XY -0.01305 0.01955 -0.00465 -0.00176 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00010 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00539 121 9 O 1S 0.01806 0.04173 -0.00680 -0.04277 0.00000 122 2S -0.03146 -0.04661 0.00438 0.05231 0.00000 123 2PX 0.00522 0.19433 -0.04083 -0.06407 0.00000 124 2PY -0.04198 -0.02076 -0.01761 0.04036 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02571 126 3S -0.17548 -0.57497 0.12202 0.57401 0.00000 127 3PX 0.03944 0.33492 -0.03852 -0.13159 0.00000 128 3PY -0.06800 -0.10989 0.01563 0.15874 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02209 130 4XX 0.01386 0.01870 -0.00182 -0.02410 0.00000 131 4YY -0.00327 0.01051 -0.00249 -0.00496 0.00000 132 4ZZ 0.00592 0.02152 -0.00364 -0.02121 0.00000 133 4XY 0.00406 0.00324 0.00548 -0.00671 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00206 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00165 136 10 H 1S 0.03077 0.10207 -0.02499 -0.06590 0.00000 137 2S 0.24688 0.98379 -0.11684 -0.69817 0.00000 138 11 H 1S -0.06667 0.02832 -0.01983 0.00203 0.00000 139 2S -0.99159 0.76081 -0.70652 -0.13372 0.00000 140 12 H 1S -0.05860 0.02625 -0.03649 0.03082 0.00000 141 2S -0.76983 0.37551 -0.61024 0.53332 0.00000 142 13 C 1S 0.07254 0.00062 -0.00229 0.03380 0.00000 143 2S -0.11265 0.00780 -0.00362 -0.04110 0.00000 144 2PX 0.09243 -0.02455 0.01436 0.04158 0.00000 145 2PY -0.17247 -0.10957 0.05967 -0.13414 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05392 147 3S -1.10012 -0.09695 0.14940 -0.61500 0.00000 148 3PX 0.22726 -0.07842 0.08105 0.40496 0.00000 149 3PY -0.52566 -0.23111 0.07551 -0.37150 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05975 151 4XX 0.00198 0.00071 -0.00469 0.00064 0.00000 152 4YY 0.00957 -0.00434 0.00691 0.00471 0.00000 153 4ZZ -0.00494 0.00161 -0.00094 -0.00029 0.00000 154 4XY 0.00050 0.00010 0.00043 0.00204 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00119 156 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00467 157 14 O 1S -0.00934 -0.00043 0.00152 0.01016 0.00000 158 2S 0.03308 -0.00653 0.00915 -0.00148 0.00000 159 2PX -0.03057 0.00483 0.00840 -0.00292 0.00000 160 2PY 0.03675 0.05178 -0.04268 0.05685 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.02960 162 3S 0.03060 0.04041 -0.08068 -0.22988 0.00000 163 3PX -0.03932 0.00430 0.01858 0.06706 0.00000 164 3PY 0.12713 0.08941 -0.05790 0.07781 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.03522 166 4XX 0.00649 -0.00190 0.00451 0.00193 0.00000 167 4YY 0.00203 -0.00243 0.00309 0.01030 0.00000 168 4ZZ -0.00012 -0.00255 0.00423 0.00540 0.00000 169 4XY 0.00107 -0.00013 0.00051 0.00244 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00162 171 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00088 172 15 H 1S 0.04166 -0.01773 0.01902 0.01719 0.00000 173 2S 1.21947 0.28895 -0.13447 0.80729 0.00000 174 16 H 1S -0.00569 0.06734 -0.00821 -0.00528 0.00000 175 2S 0.65076 0.64186 -0.31872 0.36898 0.00000 176 17 H 1S -0.02800 0.05041 0.07169 0.06287 0.00000 177 2S -0.56637 0.31799 1.77074 0.28336 0.00000 178 18 H 1S 0.00024 -0.04905 -0.03744 0.00178 0.06839 179 2S -0.08089 -0.74139 -0.44176 -0.54812 1.54439 180 19 H 1S 0.00024 -0.04905 -0.03744 0.00178 -0.06839 181 2S -0.08089 -0.74139 -0.44176 -0.54812 -1.54439 51 52 53 54 55 V V V V V Eigenvalues -- 0.22050 0.22934 0.23083 0.26312 0.28671 1 1 C 1S 0.04642 0.00000 0.02621 0.00985 -0.00851 2 2S -0.07719 0.00000 -0.02950 -0.02598 0.00808 3 2PX 0.06957 0.00000 -0.05182 -0.01701 -0.12469 4 2PY 0.06111 0.00000 0.05868 0.13411 -0.02501 5 2PZ 0.00000 0.01114 0.00000 0.00000 0.00000 6 3S -0.74834 0.00000 -0.41512 -0.01381 0.19504 7 3PX 0.01717 0.00000 -0.20735 0.10788 -0.04338 8 3PY 0.04038 0.00000 0.37613 0.65395 0.18513 9 3PZ 0.00000 0.03210 0.00000 0.00000 0.00000 10 4XX -0.00912 0.00000 -0.00489 -0.00056 0.01336 11 4YY 0.00542 0.00000 0.00628 0.01223 -0.00558 12 4ZZ 0.00495 0.00000 -0.00535 -0.01962 -0.01293 13 4XY -0.00559 0.00000 -0.00606 0.00755 0.00406 14 4XZ 0.00000 0.00133 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00913 0.00000 0.00000 0.00000 16 2 O 1S -0.00483 0.00000 -0.01652 0.01770 -0.01316 17 2S -0.01081 0.00000 0.01498 -0.03423 0.02032 18 2PX -0.07798 0.00000 -0.02693 -0.28773 0.00064 19 2PY 0.04796 0.00000 0.11630 0.08556 -0.01066 20 2PZ 0.00000 -0.09630 0.00000 0.00000 0.00000 21 3S 0.11534 0.00000 0.22331 -0.24372 0.22374 22 3PX -0.12679 0.00000 -0.09448 -0.58293 0.05463 23 3PY 0.10041 0.00000 0.29891 0.24742 0.11036 24 3PZ 0.00000 -0.14646 0.00000 0.00000 0.00000 25 4XX -0.00664 0.00000 -0.00834 0.00954 0.00270 26 4YY -0.01194 0.00000 -0.00073 0.00110 0.00389 27 4ZZ -0.00346 0.00000 -0.01139 0.00286 -0.00779 28 4XY 0.01014 0.00000 0.00251 -0.00361 -0.00474 29 4XZ 0.00000 0.01497 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00569 0.00000 0.00000 0.00000 31 3 C 1S -0.00158 0.00000 0.02140 -0.05537 0.06350 32 2S -0.05021 0.00000 -0.02148 0.09877 -0.12529 33 2PX -0.04988 0.00000 -0.05390 -0.15847 -0.12009 34 2PY 0.09633 0.00000 -0.02265 0.18215 0.00178 35 2PZ 0.00000 0.30996 0.00000 0.00000 0.00000 36 3S 0.52230 0.00000 -0.84120 0.61991 -1.00611 37 3PX 0.14689 0.00000 -0.59272 -0.59839 -0.26064 38 3PY 0.21371 0.00000 -0.20667 0.63902 -0.74163 39 3PZ 0.00000 0.53686 0.00000 0.00000 0.00000 40 4XX -0.01834 0.00000 -0.00842 -0.04139 -0.00573 41 4YY 0.01607 0.00000 0.00586 0.02288 0.01385 42 4ZZ -0.00069 0.00000 0.00156 0.01659 -0.00624 43 4XY -0.00675 0.00000 0.00495 0.00502 0.00839 44 4XZ 0.00000 -0.00981 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00570 0.00000 0.00000 0.00000 46 4 C 1S -0.03652 0.00000 -0.02820 0.07291 -0.01569 47 2S 0.05673 0.00000 0.02675 -0.14353 0.07539 48 2PX 0.00881 0.00000 -0.03494 -0.07464 -0.05377 49 2PY 0.17903 0.00000 0.04946 -0.00438 -0.14438 50 2PZ 0.00000 -0.23947 0.00000 0.00000 0.00000 51 3S 0.31986 0.00000 0.81027 -0.74985 -0.22892 52 3PX 0.02563 0.00000 -0.48935 0.25424 -1.38600 53 3PY 0.76439 0.00000 -0.35094 -0.32190 -0.50987 54 3PZ 0.00000 -0.59163 0.00000 0.00000 0.00000 55 4XX 0.00910 0.00000 -0.00400 0.04211 -0.00340 56 4YY -0.02517 0.00000 0.00358 -0.02869 -0.00342 57 4ZZ 0.00536 0.00000 -0.00017 -0.00527 0.00528 58 4XY 0.01070 0.00000 -0.01480 0.00574 -0.02983 59 4XZ 0.00000 0.00691 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.02414 0.00000 0.00000 0.00000 61 5 C 1S -0.02043 0.00000 -0.03192 -0.04177 -0.05083 62 2S 0.01170 0.00000 0.05628 0.12229 0.00522 63 2PX 0.10022 0.00000 0.01655 -0.13653 -0.07611 64 2PY 0.11021 0.00000 -0.08344 0.04755 -0.08291 65 2PZ 0.00000 0.34831 0.00000 0.00000 0.00000 66 3S 0.59792 0.00000 0.22363 0.06165 2.15174 67 3PX 0.07693 0.00000 0.31420 0.12969 -0.57135 68 3PY 0.17717 0.00000 0.76691 0.00650 0.04487 69 3PZ 0.00000 0.66780 0.00000 0.00000 0.00000 70 4XX 0.00161 0.00000 0.01072 -0.03271 0.02672 71 4YY 0.00053 0.00000 -0.02761 0.02895 -0.02631 72 4ZZ -0.00011 0.00000 0.00359 0.00579 -0.00234 73 4XY -0.02111 0.00000 0.00869 0.00531 0.01662 74 4XZ 0.00000 0.00270 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00368 0.00000 0.00000 0.00000 76 6 C 1S 0.00241 0.00000 0.08847 -0.01117 0.00396 77 2S 0.01745 0.00000 -0.20062 0.04226 0.00487 78 2PX -0.00604 0.00000 -0.16919 -0.14155 0.06980 79 2PY 0.01360 0.00000 0.02500 0.03248 -0.21446 80 2PZ 0.00000 -0.26620 0.00000 0.00000 0.00000 81 3S -0.36358 0.00000 -0.59356 0.09321 -0.35453 82 3PX 0.27697 0.00000 -1.24355 -0.61881 0.74113 83 3PY -0.00941 0.00000 0.61027 -0.27220 -0.69555 84 3PZ 0.00000 -0.58576 0.00000 0.00000 0.00000 85 4XX -0.00124 0.00000 0.00038 0.00190 -0.01770 86 4YY -0.00321 0.00000 0.01991 -0.00512 0.01203 87 4ZZ 0.00282 0.00000 -0.01039 0.00370 0.00356 88 4XY 0.01404 0.00000 0.00543 -0.01787 -0.01323 89 4XZ 0.00000 -0.01777 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00924 0.00000 0.00000 0.00000 91 7 C 1S 0.03192 0.00000 -0.04938 0.01695 0.05164 92 2S -0.04923 0.00000 0.13436 -0.02577 -0.11754 93 2PX 0.00613 0.00000 0.08751 -0.07278 0.00527 94 2PY 0.20141 0.00000 -0.07311 -0.02777 0.03289 95 2PZ 0.00000 0.24648 0.00000 0.00000 0.00000 96 3S -0.41037 0.00000 -0.06211 -0.48385 -0.60104 97 3PX 0.03894 0.00000 0.72322 -0.29676 0.14765 98 3PY 0.91539 0.00000 -1.02035 -0.19187 0.78770 99 3PZ 0.00000 0.55068 0.00000 0.00000 0.00000 100 4XX -0.00129 0.00000 -0.01286 -0.00267 0.02237 101 4YY 0.00344 0.00000 -0.00624 -0.00620 -0.02514 102 4ZZ -0.00077 0.00000 0.00938 0.00376 -0.00190 103 4XY -0.00834 0.00000 -0.00277 0.01449 0.00488 104 4XZ 0.00000 0.00456 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.01699 0.00000 0.00000 0.00000 106 8 C 1S -0.02398 0.00000 -0.01927 -0.03605 -0.08117 107 2S 0.05682 0.00000 -0.01329 0.01307 0.14219 108 2PX 0.02380 0.00000 -0.10482 -0.13591 -0.06369 109 2PY 0.07819 0.00000 0.00719 -0.07540 -0.08790 110 2PZ 0.00000 -0.33022 0.00000 0.00000 0.00000 111 3S 0.12286 0.00000 0.94560 0.84287 0.68351 112 3PX -0.18769 0.00000 0.58942 -0.42612 -0.31392 113 3PY -0.19245 0.00000 0.19970 -0.06734 -0.78292 114 3PZ 0.00000 -0.51923 0.00000 0.00000 0.00000 115 4XX 0.00736 0.00000 0.00651 -0.00223 -0.00416 116 4YY -0.01291 0.00000 -0.00695 -0.01310 -0.02021 117 4ZZ 0.00475 0.00000 -0.00013 0.01105 0.01889 118 4XY 0.01214 0.00000 -0.01339 -0.02228 -0.01409 119 4XZ 0.00000 0.00808 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00733 0.00000 0.00000 0.00000 121 9 O 1S 0.00431 0.00000 0.01326 0.02287 0.03925 122 2S 0.01620 0.00000 -0.03379 -0.03673 -0.07405 123 2PX -0.00138 0.00000 0.02819 -0.18100 -0.19235 124 2PY 0.01318 0.00000 -0.07875 -0.06464 -0.09649 125 2PZ 0.00000 0.09966 0.00000 0.00000 0.00000 126 3S -0.18348 0.00000 -0.05242 -0.30831 -0.55354 127 3PX -0.04393 0.00000 0.05735 -0.35694 -0.46389 128 3PY -0.04727 0.00000 -0.05879 -0.18816 -0.23084 129 3PZ 0.00000 0.15127 0.00000 0.00000 0.00000 130 4XX -0.00017 0.00000 -0.00019 0.00561 0.00418 131 4YY 0.00892 0.00000 0.00210 0.00115 0.00279 132 4ZZ 0.00996 0.00000 0.00486 0.00973 0.01049 133 4XY -0.00211 0.00000 0.01079 -0.00184 -0.00119 134 4XZ 0.00000 -0.01377 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00765 0.00000 0.00000 0.00000 136 10 H 1S -0.01207 0.00000 -0.00872 -0.04223 -0.02991 137 2S -0.00214 0.00000 0.30900 -0.39955 -0.36674 138 11 H 1S 0.02963 0.00000 -0.04040 -0.02552 -0.05478 139 2S 1.23512 0.00000 -1.20607 0.02322 0.85293 140 12 H 1S -0.03079 0.00000 0.02304 0.03757 -0.04413 141 2S -0.15045 0.00000 1.75292 0.62801 -0.82865 142 13 C 1S 0.08286 0.00000 0.00677 0.02717 -0.02613 143 2S -0.12448 0.00000 -0.00583 -0.01851 0.06299 144 2PX 0.11780 0.00000 0.06828 -0.03000 0.02369 145 2PY -0.13512 0.00000 -0.03702 0.01595 -0.05625 146 2PZ 0.00000 -0.11888 0.00000 0.00000 0.00000 147 3S -1.13697 0.00000 -0.19016 -0.79494 0.47805 148 3PX 0.54867 0.00000 1.02452 -0.75587 0.94789 149 3PY -0.38434 0.00000 -0.08200 0.15813 -0.09766 150 3PZ 0.00000 -0.34841 0.00000 0.00000 0.00000 151 4XX 0.01095 0.00000 -0.00657 0.01972 -0.02430 152 4YY 0.01094 0.00000 0.01096 -0.02134 0.01460 153 4ZZ -0.00837 0.00000 0.00441 -0.00596 0.01511 154 4XY 0.00228 0.00000 0.00546 -0.00333 0.00306 155 4XZ 0.00000 -0.00728 0.00000 0.00000 0.00000 156 4YZ 0.00000 -0.01866 0.00000 0.00000 0.00000 157 14 O 1S 0.00239 0.00000 0.04590 -0.04622 0.04255 158 2S 0.02650 0.00000 -0.04383 0.03957 -0.01123 159 2PX -0.04154 0.00000 0.04505 -0.10590 0.09248 160 2PY 0.02459 0.00000 0.03940 0.02079 -0.07715 161 2PZ 0.00000 0.08591 0.00000 0.00000 0.00000 162 3S -0.19708 0.00000 -0.83271 0.88456 -0.92055 163 3PX 0.01711 0.00000 0.29402 -0.35804 0.33856 164 3PY 0.05720 0.00000 -0.05865 0.08681 -0.12815 165 3PZ 0.00000 0.13906 0.00000 0.00000 0.00000 166 4XX 0.00398 0.00000 -0.00077 -0.00572 0.01911 167 4YY 0.01368 0.00000 0.03070 -0.02658 0.02592 168 4ZZ 0.00619 0.00000 0.02209 -0.02691 0.03457 169 4XY 0.00513 0.00000 0.00564 -0.00944 0.00895 170 4XZ 0.00000 0.00067 0.00000 0.00000 0.00000 171 4YZ 0.00000 -0.00265 0.00000 0.00000 0.00000 172 15 H 1S 0.05869 0.00000 0.01482 -0.01798 0.01120 173 2S 1.24621 0.00000 0.37928 -0.00752 0.14808 174 16 H 1S -0.10538 0.00000 0.01925 -0.06061 0.03695 175 2S -1.21396 0.00000 -0.18517 0.64618 0.46580 176 17 H 1S -0.03669 0.00000 -0.01976 -0.00344 0.04699 177 2S 0.40766 0.00000 -0.06467 0.12818 -0.25907 178 18 H 1S 0.02748 0.02183 -0.01290 -0.04289 -0.04276 179 2S 0.29004 -0.03172 0.09390 -0.37757 -0.10387 180 19 H 1S 0.02748 -0.02183 -0.01290 -0.04289 -0.04276 181 2S 0.29004 0.03172 0.09390 -0.37757 -0.10387 56 57 58 59 60 V V V V V Eigenvalues -- 0.31748 0.34048 0.38815 0.39144 0.42731 1 1 C 1S -0.00811 -0.00482 0.00037 -0.00952 0.00946 2 2S -0.03527 -0.02491 0.01022 0.04701 -0.05490 3 2PX -0.07774 -0.12024 -0.07787 0.14497 0.03007 4 2PY 0.05737 0.08664 -0.04685 0.02475 0.15039 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.37057 0.25037 0.05886 0.01795 -0.03576 7 3PX -0.10444 0.03698 -0.13466 0.11453 -0.08524 8 3PY -0.25899 0.37408 -0.04870 -0.16299 0.10280 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00696 0.01379 0.01916 -0.01510 -0.01100 11 4YY -0.00443 0.00397 -0.01129 0.00567 0.01453 12 4ZZ -0.00017 -0.02339 -0.00415 0.01725 -0.00308 13 4XY -0.00644 0.00622 -0.00732 0.00685 -0.00464 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 O 1S 0.00618 0.03142 -0.01807 0.01895 0.03901 17 2S 0.05486 -0.05239 0.02878 0.01971 -0.03073 18 2PX 0.05008 -0.17519 0.10939 -0.00986 -0.14655 19 2PY -0.07269 0.05183 -0.03799 -0.03449 0.08739 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.47894 -0.52849 0.32047 -0.47363 -0.85070 22 3PX -0.02197 -0.49086 0.25617 -0.17223 -0.54370 23 3PY -0.20726 0.18598 -0.10176 -0.08564 0.10717 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.01721 0.01498 -0.00960 0.00837 0.01452 26 4YY 0.00204 -0.00367 0.00933 0.01077 -0.00317 27 4ZZ 0.02530 0.00809 -0.00826 0.03110 0.03057 28 4XY 0.01982 0.01161 0.00835 -0.00334 0.01005 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.02384 -0.05600 0.11997 -0.04844 -0.02187 32 2S -0.01498 0.11043 -0.19613 -0.01846 -0.12222 33 2PX 0.05375 -0.12467 0.00163 0.05367 -0.28548 34 2PY 0.11967 0.12982 0.19753 0.14799 0.07660 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.58957 0.02856 -2.24389 2.07148 0.77129 37 3PX -0.63796 -1.04770 0.06563 0.20773 -1.05608 38 3PY 0.59454 0.05594 0.86421 0.50514 0.72823 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00333 -0.02167 0.00169 0.01150 -0.00989 41 4YY 0.00260 0.00701 0.02842 -0.03379 -0.01786 42 4ZZ 0.00029 0.01776 -0.02584 0.01317 0.01409 43 4XY -0.03122 -0.03058 0.01111 0.00849 -0.00689 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.03753 0.06263 -0.03038 -0.01614 -0.01896 47 2S -0.11612 -0.12080 0.11055 0.02156 -0.02434 48 2PX -0.04298 0.16512 -0.09938 0.20943 0.16153 49 2PY 0.08078 0.02948 -0.18328 -0.09137 0.04734 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.26600 -1.03519 -0.26257 0.57064 0.34322 52 3PX 0.14954 -0.66662 -0.30368 2.26929 0.70232 53 3PY 0.07826 -0.92498 -0.47917 -0.19570 0.34427 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.01919 0.02309 0.01615 -0.00986 -0.02068 56 4YY -0.00491 -0.01871 -0.01859 0.00390 -0.00011 57 4ZZ -0.00806 -0.00597 0.00393 0.00557 0.00577 58 4XY 0.00101 0.00810 -0.00382 0.02976 -0.02068 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.08826 -0.03332 0.03357 0.04496 0.09804 62 2S 0.15559 0.04067 -0.00175 -0.02791 -0.14628 63 2PX 0.04262 -0.08985 -0.03914 0.17935 -0.22413 64 2PY -0.07866 0.17496 0.08696 -0.09080 -0.30235 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 1.34867 0.31018 -1.29064 -1.87014 -2.15435 67 3PX 0.51925 -0.43969 -0.74718 1.54375 -1.20522 68 3PY -1.03289 1.92283 0.35678 -0.55770 -1.74529 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.01606 -0.00336 0.01192 0.00095 0.02245 71 4YY 0.01306 -0.02302 -0.00337 -0.00856 -0.00749 72 4ZZ 0.00559 0.00792 -0.00267 0.00059 -0.01678 73 4XY -0.01134 -0.02382 -0.00920 -0.03184 0.01962 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.05659 0.00067 0.02815 0.03019 0.01324 77 2S -0.04523 -0.07915 -0.03755 0.01738 -0.00087 78 2PX 0.11862 0.13069 0.12341 -0.02503 0.07853 79 2PY 0.04090 0.01659 0.16647 0.09718 0.05757 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -1.74577 1.04690 -0.72796 -1.84144 -0.76549 82 3PX 0.09959 0.47513 1.12841 0.25375 0.78900 83 3PY -0.74352 1.39084 1.56293 0.65452 -0.07563 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.02225 0.00674 0.01764 -0.02660 0.02002 86 4YY 0.02074 0.00090 -0.01170 0.02114 -0.00959 87 4ZZ 0.00130 -0.00531 -0.00388 0.00295 -0.00417 88 4XY -0.01340 0.01706 0.01829 0.02798 -0.02038 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.03570 -0.03670 -0.06655 0.00078 0.00549 92 2S 0.00524 0.09432 0.01168 -0.02380 0.00255 93 2PX 0.10317 0.01783 0.11420 0.18076 -0.04631 94 2PY -0.07526 0.12204 0.09673 0.10579 -0.04763 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -1.61558 0.51771 2.63511 0.07517 -0.17386 97 3PX 1.66990 0.52482 0.50929 1.50084 0.78304 98 3PY -0.53528 0.22580 1.01498 0.98310 -0.02142 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.01470 -0.00866 -0.03117 0.01387 -0.00663 101 4YY -0.01385 0.01126 0.01405 -0.03156 0.01274 102 4ZZ 0.00225 0.00292 0.00654 0.00670 -0.00048 103 4XY -0.03410 -0.01261 -0.02341 0.00272 -0.01531 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.07451 0.03888 -0.06488 -0.04962 -0.01336 107 2S 0.11401 -0.06039 0.03924 -0.03503 -0.04116 108 2PX 0.23674 0.09143 -0.23525 -0.01122 0.05416 109 2PY 0.05701 0.13699 0.20734 -0.29217 -0.03199 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 2.35495 -0.22806 1.39758 1.61306 0.99995 112 3PX 1.79969 0.73413 -1.35078 -0.17275 0.89844 113 3PY 0.53492 0.45126 0.68195 -1.43988 0.55724 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00224 0.01033 0.02695 -0.01145 0.00274 116 4YY 0.00190 -0.00686 -0.04787 -0.01148 -0.01931 117 4ZZ -0.00034 -0.00890 0.01660 0.01966 0.00028 118 4XY 0.01550 0.01738 0.01857 0.00822 -0.00609 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S -0.02532 -0.03399 0.02585 0.04257 -0.01924 122 2S 0.03607 0.07078 -0.00980 -0.00479 0.04004 123 2PX 0.08397 0.15877 0.00709 -0.15265 0.04044 124 2PY 0.00655 0.05665 -0.13660 -0.03743 -0.02050 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.51521 0.50778 -0.64435 -0.94944 0.39049 127 3PX 0.18664 0.36691 -0.11055 -0.59578 0.15619 128 3PY 0.20877 0.18366 -0.40472 -0.24654 0.11278 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.00156 -0.01117 -0.02016 0.02568 0.00055 131 4YY -0.00515 0.00414 0.02303 0.01387 0.00648 132 4ZZ -0.00439 -0.00222 0.03130 0.04002 0.00168 133 4XY 0.01542 0.00317 0.01354 -0.00237 0.01679 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S -0.01335 0.00321 -0.10642 -0.04382 -0.04488 137 2S 0.28190 0.27030 0.08610 -0.30865 0.13126 138 11 H 1S -0.00639 0.05311 0.07740 -0.08541 0.05671 139 2S -0.36861 0.14545 0.13929 0.54408 -0.12632 140 12 H 1S -0.04837 -0.00987 0.05218 -0.13409 0.04635 141 2S 0.05068 -0.45290 -0.28415 0.35604 -0.60460 142 13 C 1S 0.03239 0.00949 0.00883 -0.01018 -0.09661 143 2S -0.02596 -0.08072 -0.01236 -0.06939 0.06269 144 2PX 0.04011 0.13336 -0.07533 0.11061 -0.12069 145 2PY 0.12170 0.20838 0.05348 0.17152 -0.34049 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S -0.67053 0.13578 -0.09572 0.40146 2.40714 148 3PX -0.76408 1.49454 -0.80564 -0.10498 -0.93981 149 3PY 0.62209 0.25049 -0.26872 0.59155 -1.49125 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX -0.00159 0.00463 0.00767 -0.01371 -0.03150 152 4YY 0.00713 -0.00052 0.00660 0.00640 -0.01123 153 4ZZ -0.00858 -0.00060 -0.01140 -0.00230 0.02599 154 4XY 0.00727 0.00741 -0.00309 0.00448 -0.02544 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S -0.04104 0.04710 -0.03145 0.01642 0.02340 158 2S 0.03405 -0.02152 0.01088 -0.09807 -0.05895 159 2PX -0.05909 0.01387 -0.03902 0.05113 0.13865 160 2PY -0.05347 -0.07862 0.09785 0.02265 0.11582 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.88355 -1.12221 0.68002 0.02838 -0.25668 163 3PX -0.35574 0.34167 -0.26066 0.06503 0.31227 164 3PY -0.02101 -0.25662 0.14479 -0.08292 0.32053 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00385 -0.00313 -0.01083 -0.02455 0.00540 167 4YY -0.02258 0.03779 -0.01502 -0.00610 -0.01422 168 4ZZ -0.02479 0.03205 -0.02722 -0.01711 0.01214 169 4XY -0.00993 0.00342 -0.00466 -0.00159 0.01077 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.04678 -0.03990 0.04196 -0.02880 -0.03523 173 2S -0.35390 -0.26717 0.00389 -0.81942 0.44778 174 16 H 1S -0.00400 -0.00840 -0.09712 -0.00281 -0.00479 175 2S -0.08158 1.04594 0.36854 0.59585 -0.33622 176 17 H 1S 0.02328 0.03597 0.05738 -0.04454 -0.05486 177 2S -0.31265 -0.19374 -0.23699 0.24130 -0.00265 178 18 H 1S 0.00231 -0.05872 -0.02224 0.04310 0.00508 179 2S -0.00212 -0.29577 0.06418 -0.06578 -0.07191 180 19 H 1S 0.00231 -0.05872 -0.02224 0.04310 0.00508 181 2S -0.00212 -0.29577 0.06418 -0.06578 -0.07191 61 62 63 64 65 V V V V V Eigenvalues -- 0.44221 0.54544 0.54685 0.55278 0.56445 1 1 C 1S -0.00516 -0.01409 0.00000 0.01355 0.01229 2 2S 0.10345 0.16269 0.00000 -0.17190 -0.13292 3 2PX 0.05516 -0.00688 0.00000 -0.28286 0.04033 4 2PY -0.18192 -0.43691 0.00000 0.38543 0.43580 5 2PZ 0.00000 0.00000 -0.18086 0.00000 0.00000 6 3S -0.39782 -0.27782 0.00000 0.22843 0.26055 7 3PX 0.09380 0.10339 0.00000 0.46450 -0.24320 8 3PY 0.65481 0.75033 0.00000 -0.26210 -0.62169 9 3PZ 0.00000 0.00000 0.57106 0.00000 0.00000 10 4XX -0.00730 0.02934 0.00000 0.03839 -0.02873 11 4YY 0.00238 -0.03405 0.00000 0.01463 0.03990 12 4ZZ -0.00384 -0.00796 0.00000 -0.04324 0.00649 13 4XY 0.01154 0.02538 0.00000 -0.03176 -0.02691 14 4XZ 0.00000 0.00000 -0.02272 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02630 0.00000 0.00000 16 2 O 1S 0.03192 0.00901 0.00000 0.00585 0.00683 17 2S -0.08009 -0.05099 0.00000 0.19389 0.10091 18 2PX -0.08122 -0.01295 0.00000 0.04871 0.05931 19 2PY 0.10162 -0.14486 0.00000 0.11556 0.18780 20 2PZ 0.00000 0.00000 -0.10747 0.00000 0.00000 21 3S -0.41694 -0.01544 0.00000 -1.34333 -1.02140 22 3PX -0.43741 -0.15518 0.00000 -0.41885 -0.12026 23 3PY 0.47474 0.28294 0.00000 0.16325 -0.17002 24 3PZ 0.00000 0.00000 -0.09953 0.00000 0.00000 25 4XX -0.01744 -0.00975 0.00000 0.00843 0.01091 26 4YY 0.03710 0.05361 0.00000 0.00121 -0.02836 27 4ZZ -0.01212 -0.03851 0.00000 0.10679 0.04789 28 4XY -0.03478 -0.04090 0.00000 0.05227 0.03995 29 4XZ 0.00000 0.00000 -0.02057 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00083 0.00000 0.00000 31 3 C 1S -0.01465 0.00333 0.00000 0.01078 0.05896 32 2S 0.03496 0.27513 0.00000 -0.44342 0.20914 33 2PX -0.22426 -0.01444 0.00000 0.10233 0.07808 34 2PY -0.21207 -0.19030 0.00000 -0.30465 0.02736 35 2PZ 0.00000 0.00000 -0.37292 0.00000 0.00000 36 3S -0.30121 -1.69810 0.00000 -0.38958 -2.71741 37 3PX -1.72945 -1.83755 0.00000 -2.33464 -1.98904 38 3PY -1.28095 -1.42404 0.00000 -1.36281 1.32406 39 3PZ 0.00000 0.00000 0.30709 0.00000 0.00000 40 4XX 0.00652 0.01165 0.00000 -0.00293 0.02126 41 4YY -0.01691 0.00604 0.00000 -0.08120 0.05089 42 4ZZ 0.01351 0.01038 0.00000 0.01158 -0.01695 43 4XY 0.03592 0.03919 0.00000 -0.06876 0.01634 44 4XZ 0.00000 0.00000 -0.00725 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00277 0.00000 0.00000 46 4 C 1S -0.07322 -0.03551 0.00000 -0.05955 -0.05002 47 2S 0.01966 0.14620 0.00000 -0.24714 0.21745 48 2PX 0.00969 0.00723 0.00000 0.32263 0.03208 49 2PY -0.11918 -0.07456 0.00000 0.06664 -0.22373 50 2PZ 0.00000 0.00000 -0.49266 0.00000 0.00000 51 3S 3.28756 1.45769 0.00000 3.27192 2.66277 52 3PX 0.10609 -1.57722 0.00000 -0.86819 1.64331 53 3PY -1.30705 -1.35750 0.00000 -1.91838 -1.83490 54 3PZ 0.00000 0.00000 0.38701 0.00000 0.00000 55 4XX -0.00979 0.02019 0.00000 -0.04477 0.03260 56 4YY -0.00690 -0.00201 0.00000 -0.01141 0.01058 57 4ZZ 0.01088 0.00410 0.00000 0.01223 0.00201 58 4XY -0.00593 0.01754 0.00000 -0.00075 0.01139 59 4XZ 0.00000 0.00000 -0.00016 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.01796 0.00000 0.00000 61 5 C 1S -0.02852 0.06576 0.00000 0.04384 0.03247 62 2S 0.09818 0.01344 0.00000 -0.02997 0.19689 63 2PX 0.20351 -0.12300 0.00000 0.16970 0.08957 64 2PY -0.08714 0.09389 0.00000 0.16139 -0.04076 65 2PZ 0.00000 0.00000 -0.31198 0.00000 0.00000 66 3S 0.61524 -1.89249 0.00000 -1.49065 -1.53057 67 3PX 1.78580 -0.45536 0.00000 1.05895 2.87961 68 3PY -1.49842 2.55190 0.00000 1.15467 0.25276 69 3PZ 0.00000 0.00000 0.09057 0.00000 0.00000 70 4XX 0.03001 0.00596 0.00000 0.03904 0.02134 71 4YY -0.00551 0.03472 0.00000 -0.00965 0.02993 72 4ZZ -0.00003 -0.02114 0.00000 -0.01353 -0.01018 73 4XY -0.00822 -0.01163 0.00000 -0.00786 -0.00268 74 4XZ 0.00000 0.00000 0.00346 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.00332 0.00000 0.00000 76 6 C 1S 0.07148 -0.07046 0.00000 -0.03133 -0.03953 77 2S -0.02082 0.20089 0.00000 0.01110 0.24521 78 2PX 0.12703 -0.19250 0.00000 -0.07772 -0.11108 79 2PY -0.00313 0.17549 0.00000 -0.05242 0.01884 80 2PZ 0.00000 0.00000 -0.36572 0.00000 0.00000 81 3S -2.47048 2.26066 0.00000 1.18956 1.75050 82 3PX 0.67924 -0.83737 0.00000 -0.88255 -1.96674 83 3PY -1.12548 2.12017 0.00000 1.06118 -1.21344 84 3PZ 0.00000 0.00000 0.29783 0.00000 0.00000 85 4XX 0.00485 0.00098 0.00000 -0.00010 0.02772 86 4YY 0.00294 0.00568 0.00000 -0.00368 0.02091 87 4ZZ -0.00619 0.01341 0.00000 0.00157 0.00068 88 4XY 0.01111 0.00032 0.00000 0.02239 0.00326 89 4XZ 0.00000 0.00000 0.01150 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00088 0.00000 0.00000 91 7 C 1S -0.07107 0.06989 0.00000 0.03224 0.02373 92 2S 0.17313 0.19731 0.00000 -0.05625 0.36197 93 2PX -0.16096 -0.06819 0.00000 0.20474 -0.27850 94 2PY 0.20661 0.01070 0.00000 -0.04683 0.10490 95 2PZ 0.00000 0.00000 -0.27451 0.00000 0.00000 96 3S 0.77937 -2.64395 0.00000 -1.86677 -2.53766 97 3PX -0.21132 2.23462 0.00000 0.83483 -1.15497 98 3PY 1.05763 -1.27146 0.00000 -0.69299 -1.93426 99 3PZ 0.00000 0.00000 0.15368 0.00000 0.00000 100 4XX 0.00643 0.04464 0.00000 -0.00271 0.01772 101 4YY -0.01167 0.02118 0.00000 -0.00210 0.02731 102 4ZZ 0.01037 -0.01816 0.00000 -0.00467 -0.00153 103 4XY -0.00482 0.01848 0.00000 0.02702 0.01736 104 4XZ 0.00000 0.00000 -0.00119 0.00000 0.00000 105 4YZ 0.00000 0.00000 -0.01129 0.00000 0.00000 106 8 C 1S 0.08728 -0.03354 0.00000 -0.01168 -0.01889 107 2S -0.12205 0.38937 0.00000 -0.09798 0.47106 108 2PX 0.07340 0.15116 0.00000 -0.02829 -0.17216 109 2PY -0.04370 -0.30616 0.00000 -0.15590 0.13356 110 2PZ 0.00000 0.00000 -0.32430 0.00000 0.00000 111 3S -1.87547 1.31363 0.00000 0.58352 0.78361 112 3PX 0.12550 2.79249 0.00000 2.12706 0.90259 113 3PY -0.18522 -0.08578 0.00000 -0.61431 2.49575 114 3PZ 0.00000 0.00000 0.25127 0.00000 0.00000 115 4XX 0.02951 0.01353 0.00000 -0.05819 0.06531 116 4YY -0.00470 0.05577 0.00000 0.01546 0.02054 117 4ZZ -0.02497 -0.00479 0.00000 0.01096 -0.00771 118 4XY -0.02717 -0.06103 0.00000 0.00975 -0.07480 119 4XZ 0.00000 0.00000 0.00111 0.00000 0.00000 120 4YZ 0.00000 0.00000 -0.00080 0.00000 0.00000 121 9 O 1S -0.02362 -0.01694 0.00000 -0.00002 -0.02778 122 2S 0.03210 -0.02843 0.00000 -0.05012 -0.05079 123 2PX 0.10668 -0.02222 0.00000 -0.07694 -0.03062 124 2PY -0.00893 -0.10632 0.00000 0.00923 -0.12832 125 2PZ 0.00000 0.00000 -0.02846 0.00000 0.00000 126 3S 0.37697 0.84849 0.00000 0.48377 1.17491 127 3PX 0.23761 0.11070 0.00000 -0.05056 0.47320 128 3PY 0.13505 0.36242 0.00000 0.20337 0.18792 129 3PZ 0.00000 0.00000 -0.02425 0.00000 0.00000 130 4XX -0.01885 0.03501 0.00000 0.01430 -0.01439 131 4YY 0.00897 -0.01606 0.00000 -0.01237 0.00877 132 4ZZ -0.01208 -0.04460 0.00000 -0.01697 -0.05927 133 4XY -0.00789 0.03891 0.00000 0.00236 0.04309 134 4XZ 0.00000 0.00000 -0.01261 0.00000 0.00000 135 4YZ 0.00000 0.00000 -0.00923 0.00000 0.00000 136 10 H 1S 0.00633 0.02706 0.00000 0.06702 -0.04925 137 2S -0.00253 0.14096 0.00000 -0.13085 0.22377 138 11 H 1S -0.09787 0.10726 0.00000 0.02043 0.08011 139 2S 0.64662 -0.43574 0.00000 -0.21205 -0.42569 140 12 H 1S 0.01675 -0.11817 0.00000 -0.04346 -0.00184 141 2S -0.18605 0.51275 0.00000 0.56207 0.65152 142 13 C 1S 0.01970 -0.00002 0.00000 0.02584 -0.00901 143 2S 0.12303 0.03186 0.00000 0.18142 0.15897 144 2PX -0.01904 -0.14216 0.00000 -0.13333 0.03630 145 2PY 0.08004 -0.04667 0.00000 0.02804 -0.05359 146 2PZ 0.00000 0.00000 -0.40401 0.00000 0.00000 147 3S -1.23160 -0.62142 0.00000 -1.59107 -1.05791 148 3PX -1.21392 0.47998 0.00000 -0.20523 0.30463 149 3PY 0.98264 -0.28447 0.00000 0.43362 1.04816 150 3PZ 0.00000 0.00000 0.41749 0.00000 0.00000 151 4XX -0.03486 0.02554 0.00000 0.00199 -0.01743 152 4YY 0.05328 -0.02152 0.00000 0.05842 0.00994 153 4ZZ -0.00782 -0.00128 0.00000 -0.01837 0.01323 154 4XY 0.01477 -0.01922 0.00000 0.00556 0.00868 155 4XZ 0.00000 0.00000 0.00286 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.01113 0.00000 0.00000 157 14 O 1S -0.04922 -0.00149 0.00000 -0.02997 0.00588 158 2S 0.00590 0.00015 0.00000 0.02923 -0.04186 159 2PX 0.02602 -0.06168 0.00000 -0.01174 0.04412 160 2PY 0.00951 0.06143 0.00000 0.07687 -0.09004 161 2PZ 0.00000 0.00000 -0.01873 0.00000 0.00000 162 3S 1.37863 -0.13057 0.00000 0.68793 0.12737 163 3PX -0.52953 -0.00401 0.00000 -0.35878 -0.03247 164 3PY 0.03058 0.02991 0.00000 0.01839 -0.11881 165 3PZ 0.00000 0.00000 -0.03999 0.00000 0.00000 166 4XX 0.01664 -0.02097 0.00000 0.00601 0.01107 167 4YY -0.03334 0.00117 0.00000 -0.00461 -0.01361 168 4ZZ -0.04856 -0.00031 0.00000 -0.02980 -0.01087 169 4XY -0.00757 0.00788 0.00000 0.00360 -0.00252 170 4XZ 0.00000 0.00000 0.02674 0.00000 0.00000 171 4YZ 0.00000 0.00000 -0.00902 0.00000 0.00000 172 15 H 1S 0.16131 -0.03647 0.00000 0.19099 -0.04479 173 2S -0.56040 0.38646 0.00000 -0.04418 -0.46627 174 16 H 1S -0.00621 -0.10742 0.00000 -0.07872 -0.03537 175 2S 0.36045 0.31650 0.00000 0.36612 1.12370 176 17 H 1S -0.04003 0.05580 0.00000 0.19098 -0.06009 177 2S 0.23396 0.06027 0.00000 -0.03397 -0.14421 178 18 H 1S -0.04722 -0.08261 -0.15728 -0.08102 0.06130 179 2S -0.11540 -0.09917 -0.19400 -0.08565 0.00789 180 19 H 1S -0.04722 -0.08261 0.15728 -0.08102 0.06130 181 2S -0.11540 -0.09917 0.19400 -0.08565 0.00789 66 67 68 69 70 V V V V V Eigenvalues -- 0.57621 0.57768 0.59289 0.61057 0.61469 1 1 C 1S 0.00000 -0.00800 0.00000 0.00851 0.00305 2 2S 0.00000 0.12916 0.00000 -0.04024 -0.07571 3 2PX 0.00000 0.11957 0.00000 -0.03066 0.13811 4 2PY 0.00000 -0.15998 0.00000 0.10307 0.32788 5 2PZ -0.52785 0.00000 -0.36387 0.00000 0.00000 6 3S 0.00000 -0.24228 0.00000 0.02774 0.11410 7 3PX 0.00000 -0.26454 0.00000 -0.02288 -0.28589 8 3PY 0.00000 0.45829 0.00000 -0.06051 -0.55007 9 3PZ 1.22612 0.00000 0.88707 0.00000 0.00000 10 4XX 0.00000 0.02108 0.00000 0.01429 -0.07007 11 4YY 0.00000 -0.01588 0.00000 0.00977 0.04200 12 4ZZ 0.00000 0.00358 0.00000 -0.01304 0.03105 13 4XY 0.00000 -0.01836 0.00000 -0.02010 0.00781 14 4XZ -0.05728 0.00000 -0.04770 0.00000 0.00000 15 4YZ -0.04254 0.00000 -0.03405 0.00000 0.00000 16 2 O 1S 0.00000 0.02457 0.00000 -0.00181 0.00169 17 2S 0.00000 -0.01695 0.00000 0.07384 0.05136 18 2PX 0.00000 0.09196 0.00000 0.02702 0.00789 19 2PY 0.00000 -0.02373 0.00000 0.06815 0.16524 20 2PZ -0.15885 0.00000 -0.08261 0.00000 0.00000 21 3S 0.00000 -0.81427 0.00000 -0.38242 -0.22404 22 3PX 0.00000 -0.43218 0.00000 -0.08983 0.09671 23 3PY 0.00000 0.19668 0.00000 -0.01813 0.09384 24 3PZ -0.19718 0.00000 -0.07520 0.00000 0.00000 25 4XX 0.00000 -0.06096 0.00000 -0.01186 0.04726 26 4YY 0.00000 0.05470 0.00000 0.01661 -0.03876 27 4ZZ 0.00000 0.02966 0.00000 0.02745 0.02121 28 4XY 0.00000 0.00450 0.00000 0.00605 -0.00970 29 4XZ -0.02703 0.00000 0.00406 0.00000 0.00000 30 4YZ -0.00871 0.00000 0.00124 0.00000 0.00000 31 3 C 1S 0.00000 0.03505 0.00000 0.03061 -0.01792 32 2S 0.00000 -0.49597 0.00000 -0.07435 0.10879 33 2PX 0.00000 0.06993 0.00000 0.03192 -0.21977 34 2PY 0.00000 0.10060 0.00000 -0.30020 -0.12461 35 2PZ -0.30621 0.00000 0.24884 0.00000 0.00000 36 3S 0.00000 -1.58053 0.00000 -0.07099 0.22022 37 3PX 0.00000 -2.39304 0.00000 -0.63598 -0.15997 38 3PY 0.00000 0.81488 0.00000 0.11637 -1.72830 39 3PZ 0.45313 0.00000 -0.21804 0.00000 0.00000 40 4XX 0.00000 0.00303 0.00000 0.02180 0.01781 41 4YY 0.00000 -0.08932 0.00000 0.02857 -0.01518 42 4ZZ 0.00000 0.00311 0.00000 -0.01959 0.01374 43 4XY 0.00000 0.00745 0.00000 0.02774 0.04455 44 4XZ 0.00966 0.00000 -0.00845 0.00000 0.00000 45 4YZ 0.01679 0.00000 -0.00427 0.00000 0.00000 46 4 C 1S 0.00000 -0.05281 0.00000 -0.02327 0.02458 47 2S 0.00000 -0.38295 0.00000 -0.31000 -0.05676 48 2PX 0.00000 -0.12959 0.00000 -0.35523 -0.35316 49 2PY 0.00000 0.07377 0.00000 -0.13778 -0.00081 50 2PZ 0.05958 0.00000 -0.11720 0.00000 0.00000 51 3S 0.00000 3.08819 0.00000 0.57610 -0.46901 52 3PX 0.00000 1.25322 0.00000 0.03596 -1.38795 53 3PY 0.00000 -2.02766 0.00000 0.23268 -0.15300 54 3PZ -0.20414 0.00000 0.22804 0.00000 0.00000 55 4XX 0.00000 -0.05273 0.00000 -0.03671 -0.02704 56 4YY 0.00000 -0.03155 0.00000 -0.07833 0.03567 57 4ZZ 0.00000 0.01769 0.00000 0.02933 -0.00678 58 4XY 0.00000 0.02832 0.00000 -0.01473 -0.03482 59 4XZ 0.00065 0.00000 -0.01200 0.00000 0.00000 60 4YZ -0.00135 0.00000 0.01833 0.00000 0.00000 61 5 C 1S 0.00000 0.02226 0.00000 -0.04673 -0.03236 62 2S 0.00000 -0.34915 0.00000 -0.37151 -0.10731 63 2PX 0.00000 0.25436 0.00000 -0.03124 -0.02486 64 2PY 0.00000 0.12166 0.00000 -0.20123 0.27297 65 2PZ 0.20315 0.00000 0.05504 0.00000 0.00000 66 3S 0.00000 -0.89736 0.00000 -0.38086 0.63562 67 3PX 0.00000 2.21986 0.00000 -0.84467 -1.34294 68 3PY 0.00000 0.89507 0.00000 -0.41447 0.98211 69 3PZ 0.03793 0.00000 -0.23346 0.00000 0.00000 70 4XX 0.00000 -0.07900 0.00000 -0.10994 -0.03655 71 4YY 0.00000 0.00097 0.00000 -0.12573 -0.01318 72 4ZZ 0.00000 0.00678 0.00000 0.06648 0.01968 73 4XY 0.00000 0.01177 0.00000 -0.02809 0.05073 74 4XZ 0.00888 0.00000 0.00749 0.00000 0.00000 75 4YZ -0.00427 0.00000 -0.00556 0.00000 0.00000 76 6 C 1S 0.00000 -0.06157 0.00000 0.01048 0.00286 77 2S 0.00000 -0.19798 0.00000 -0.21028 -0.22003 78 2PX 0.00000 0.09887 0.00000 -0.10619 0.09189 79 2PY 0.00000 0.13327 0.00000 -0.34835 -0.04691 80 2PZ 0.19139 0.00000 0.15682 0.00000 0.00000 81 3S 0.00000 2.21217 0.00000 0.43160 -0.06039 82 3PX 0.00000 -1.97312 0.00000 0.32151 0.79201 83 3PY 0.00000 -0.71242 0.00000 0.13961 1.59857 84 3PZ -0.23871 0.00000 -0.03805 0.00000 0.00000 85 4XX 0.00000 -0.02183 0.00000 -0.04760 0.00565 86 4YY 0.00000 -0.05366 0.00000 0.02581 -0.06345 87 4ZZ 0.00000 0.02797 0.00000 0.00099 0.00871 88 4XY 0.00000 -0.02822 0.00000 0.00999 -0.02250 89 4XZ -0.01529 0.00000 -0.00553 0.00000 0.00000 90 4YZ 0.00882 0.00000 -0.00800 0.00000 0.00000 91 7 C 1S 0.00000 0.02629 0.00000 0.01776 -0.00523 92 2S 0.00000 -0.20089 0.00000 0.13586 -0.04180 93 2PX 0.00000 -0.29161 0.00000 -0.06251 -0.10327 94 2PY 0.00000 -0.18424 0.00000 0.08076 -0.02972 95 2PZ -0.02939 0.00000 0.46379 0.00000 0.00000 96 3S 0.00000 -1.99884 0.00000 -0.36630 0.11790 97 3PX 0.00000 -0.31304 0.00000 -0.06208 1.76774 98 3PY 0.00000 -1.45917 0.00000 -0.34986 0.61108 99 3PZ 0.08203 0.00000 -0.38547 0.00000 0.00000 100 4XX 0.00000 -0.05206 0.00000 0.04761 -0.02596 101 4YY 0.00000 -0.00637 0.00000 0.00336 0.00843 102 4ZZ 0.00000 0.00927 0.00000 -0.01006 0.00701 103 4XY 0.00000 -0.01805 0.00000 0.02579 0.01896 104 4XZ 0.00693 0.00000 -0.01359 0.00000 0.00000 105 4YZ 0.00951 0.00000 0.01453 0.00000 0.00000 106 8 C 1S 0.00000 -0.02019 0.00000 0.01496 0.01063 107 2S 0.00000 -0.33543 0.00000 0.24220 0.10028 108 2PX 0.00000 -0.02462 0.00000 0.05255 -0.27663 109 2PY 0.00000 -0.09363 0.00000 0.04661 -0.46332 110 2PZ -0.06204 0.00000 0.46013 0.00000 0.00000 111 3S 0.00000 1.99310 0.00000 -0.36605 -0.41472 112 3PX 0.00000 0.82275 0.00000 0.40541 1.47600 113 3PY 0.00000 1.84155 0.00000 0.20120 -0.94215 114 3PZ -0.04094 0.00000 -0.43304 0.00000 0.00000 115 4XX 0.00000 -0.00563 0.00000 0.02287 0.01853 116 4YY 0.00000 -0.04570 0.00000 0.04799 -0.00117 117 4ZZ 0.00000 -0.00325 0.00000 -0.01455 0.00506 118 4XY 0.00000 0.00085 0.00000 -0.03051 -0.04807 119 4XZ 0.00115 0.00000 0.01408 0.00000 0.00000 120 4YZ -0.01327 0.00000 -0.00311 0.00000 0.00000 121 9 O 1S 0.00000 -0.01801 0.00000 -0.01054 0.00877 122 2S 0.00000 0.00683 0.00000 -0.01470 -0.00732 123 2PX 0.00000 0.01084 0.00000 -0.00810 -0.04492 124 2PY 0.00000 -0.10300 0.00000 -0.02092 -0.08659 125 2PZ -0.02345 0.00000 0.08307 0.00000 0.00000 126 3S 0.00000 0.61986 0.00000 0.37156 0.14474 127 3PX 0.00000 0.18721 0.00000 0.15195 -0.12268 128 3PY 0.00000 0.05537 0.00000 0.13377 0.12512 129 3PZ 0.01598 0.00000 0.02196 0.00000 0.00000 130 4XX 0.00000 -0.02494 0.00000 0.00520 0.04820 131 4YY 0.00000 0.01774 0.00000 -0.00576 0.01888 132 4ZZ 0.00000 0.00210 0.00000 -0.03016 -0.01281 133 4XY 0.00000 0.01514 0.00000 -0.00375 0.06100 134 4XZ -0.00164 0.00000 0.01337 0.00000 0.00000 135 4YZ 0.00205 0.00000 0.01276 0.00000 0.00000 136 10 H 1S 0.00000 -0.09560 0.00000 0.05885 -0.07077 137 2S 0.00000 -0.00193 0.00000 -0.00284 0.18162 138 11 H 1S 0.00000 0.07310 0.00000 -0.03894 0.07573 139 2S 0.00000 -0.55420 0.00000 0.00136 0.15376 140 12 H 1S 0.00000 -0.05731 0.00000 -0.13429 0.05528 141 2S 0.00000 0.53807 0.00000 -0.18240 -0.37676 142 13 C 1S 0.00000 0.00761 0.00000 -0.01369 0.03692 143 2S 0.00000 -0.05392 0.00000 -0.52542 -0.04703 144 2PX 0.00000 0.06299 0.00000 0.32130 -0.16603 145 2PY 0.00000 -0.06306 0.00000 0.31342 0.08647 146 2PZ 0.58511 0.00000 -0.52740 0.00000 0.00000 147 3S 0.00000 -0.86233 0.00000 1.53536 -0.30813 148 3PX 0.00000 0.72362 0.00000 -0.73301 0.40965 149 3PY 0.00000 1.08017 0.00000 -1.04841 -0.13614 150 3PZ -0.68515 0.00000 0.67323 0.00000 0.00000 151 4XX 0.00000 0.00933 0.00000 -0.03715 0.05489 152 4YY 0.00000 -0.04149 0.00000 -0.06533 -0.00850 153 4ZZ 0.00000 0.01143 0.00000 0.00007 -0.01971 154 4XY 0.00000 0.00880 0.00000 -0.00976 0.00710 155 4XZ 0.00006 0.00000 -0.00659 0.00000 0.00000 156 4YZ -0.01431 0.00000 0.00997 0.00000 0.00000 157 14 O 1S 0.00000 0.01171 0.00000 0.00997 -0.01263 158 2S 0.00000 -0.00543 0.00000 -0.04503 0.07432 159 2PX 0.00000 -0.03541 0.00000 0.01017 -0.10707 160 2PY 0.00000 -0.14214 0.00000 0.10987 0.00975 161 2PZ 0.03359 0.00000 -0.01662 0.00000 0.00000 162 3S 0.00000 -0.23108 0.00000 -0.09119 -0.12358 163 3PX 0.00000 0.06967 0.00000 0.17984 -0.08808 164 3PY 0.00000 -0.17313 0.00000 0.12224 -0.02431 165 3PZ 0.07046 0.00000 -0.07886 0.00000 0.00000 166 4XX 0.00000 0.00279 0.00000 -0.01651 -0.02283 167 4YY 0.00000 0.00420 0.00000 -0.00013 0.02676 168 4ZZ 0.00000 0.01395 0.00000 0.00640 0.01398 169 4XY 0.00000 0.00213 0.00000 -0.01881 0.00689 170 4XZ -0.04056 0.00000 0.03945 0.00000 0.00000 171 4YZ 0.00973 0.00000 -0.00467 0.00000 0.00000 172 15 H 1S 0.00000 -0.18526 0.00000 -0.08448 0.00090 173 2S 0.00000 -0.33908 0.00000 0.15241 0.24033 174 16 H 1S 0.00000 -0.13136 0.00000 -0.25981 0.24082 175 2S 0.00000 0.87491 0.00000 -0.19236 -0.04293 176 17 H 1S 0.00000 0.01111 0.00000 0.04664 -0.21843 177 2S 0.00000 -0.13514 0.00000 -0.08363 0.06749 178 18 H 1S -0.28665 -0.08169 -0.22106 -0.02943 0.13683 179 2S -0.28484 -0.03018 -0.19526 0.02021 0.02511 180 19 H 1S 0.28665 -0.08169 0.22106 -0.02943 0.13683 181 2S 0.28484 -0.03018 0.19526 0.02021 0.02511 71 72 73 74 75 V V V V V Eigenvalues -- 0.63915 0.65152 0.66831 0.68155 0.68852 1 1 C 1S -0.01636 0.00000 -0.00207 -0.00873 0.00681 2 2S 0.10879 0.00000 0.05191 -0.01587 0.02571 3 2PX 0.18451 0.00000 -0.09911 0.14491 -0.04367 4 2PY -0.21347 0.00000 -0.11237 0.12230 0.14163 5 2PZ 0.00000 -0.33878 0.00000 0.00000 0.00000 6 3S -0.09931 0.00000 -0.01591 0.10260 -0.07372 7 3PX -0.38685 0.00000 0.33170 -0.32298 0.17966 8 3PY 0.36379 0.00000 0.02659 -0.14286 -0.24685 9 3PZ 0.00000 0.58136 0.00000 0.00000 0.00000 10 4XX -0.01260 0.00000 0.00343 -0.06307 -0.01110 11 4YY -0.02357 0.00000 -0.00275 0.02994 0.03378 12 4ZZ 0.02203 0.00000 -0.00050 0.02687 0.00123 13 4XY 0.01065 0.00000 0.05139 0.00398 0.02291 14 4XZ 0.00000 -0.03395 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00418 0.00000 0.00000 0.00000 16 2 O 1S 0.01910 0.00000 -0.00084 0.01561 -0.00039 17 2S -0.10448 0.00000 -0.01248 -0.06672 0.05149 18 2PX -0.00231 0.00000 -0.14862 0.04308 -0.07227 19 2PY -0.12557 0.00000 -0.12539 0.13684 0.07880 20 2PZ 0.00000 0.04633 0.00000 0.00000 0.00000 21 3S -0.03682 0.00000 0.65569 -0.36340 0.16094 22 3PX -0.17419 0.00000 0.20381 -0.14695 0.10799 23 3PY 0.08241 0.00000 -0.15263 0.09131 -0.02691 24 3PZ 0.00000 -0.07207 0.00000 0.00000 0.00000 25 4XX -0.00813 0.00000 0.12860 -0.01651 0.07932 26 4YY 0.01335 0.00000 -0.01162 -0.02733 -0.01024 27 4ZZ -0.02586 0.00000 -0.06041 -0.00813 -0.00187 28 4XY -0.00982 0.00000 -0.03610 -0.00516 -0.03340 29 4XZ 0.00000 0.00397 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.01325 0.00000 0.00000 0.00000 31 3 C 1S 0.00519 0.00000 0.02281 0.03674 0.01539 32 2S -0.11103 0.00000 0.38354 -0.04951 -0.06228 33 2PX -0.18305 0.00000 -0.62017 -0.19266 -0.48600 34 2PY 0.22415 0.00000 0.07121 0.17242 -0.17324 35 2PZ 0.00000 0.36970 0.00000 0.00000 0.00000 36 3S -1.18282 0.00000 -1.33351 -1.21950 0.02571 37 3PX -0.68307 0.00000 1.21319 -1.27834 0.70125 38 3PY 1.12485 0.00000 0.77588 -0.70734 -0.62425 39 3PZ 0.00000 -0.30525 0.00000 0.00000 0.00000 40 4XX -0.01827 0.00000 -0.02448 0.00190 -0.02146 41 4YY -0.03486 0.00000 0.08554 0.02606 0.02262 42 4ZZ 0.01432 0.00000 0.00273 -0.01681 -0.00183 43 4XY -0.00646 0.00000 0.01286 -0.02136 0.03222 44 4XZ 0.00000 0.02808 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.01226 0.00000 0.00000 0.00000 46 4 C 1S -0.00850 0.00000 -0.04448 -0.02818 -0.06332 47 2S -0.15105 0.00000 -0.00720 0.24160 -0.15378 48 2PX 0.00997 0.00000 0.21966 -0.18818 -0.18407 49 2PY 0.13261 0.00000 -0.09172 -0.04445 -0.17589 50 2PZ 0.00000 0.53308 0.00000 0.00000 0.00000 51 3S 1.09299 0.00000 0.62034 1.42728 0.28809 52 3PX 1.04538 0.00000 0.58539 -0.12072 -0.38985 53 3PY -0.81050 0.00000 -0.08185 -1.75572 -0.26433 54 3PZ 0.00000 -0.58308 0.00000 0.00000 0.00000 55 4XX -0.01498 0.00000 -0.01711 0.06836 -0.07549 56 4YY -0.00242 0.00000 -0.05739 0.00671 -0.08399 57 4ZZ 0.00259 0.00000 0.03603 -0.00007 0.05707 58 4XY -0.00747 0.00000 -0.01123 -0.02206 -0.02280 59 4XZ 0.00000 -0.00829 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.03343 0.00000 0.00000 0.00000 61 5 C 1S -0.02958 0.00000 0.03057 0.02059 0.01687 62 2S 0.12564 0.00000 -0.31682 0.04119 -0.02843 63 2PX 0.19339 0.00000 0.20047 -0.17086 0.22083 64 2PY -0.04486 0.00000 0.15912 0.18406 -0.28852 65 2PZ 0.00000 0.00021 0.00000 0.00000 0.00000 66 3S -0.91712 0.00000 -0.09095 -1.67723 0.25535 67 3PX 1.11445 0.00000 1.43612 0.93587 -0.05809 68 3PY -0.36886 0.00000 -0.13269 1.24098 1.53393 69 3PZ 0.00000 -0.01412 0.00000 0.00000 0.00000 70 4XX 0.00765 0.00000 0.02044 -0.02157 0.00000 71 4YY -0.06677 0.00000 -0.04778 -0.01092 0.02526 72 4ZZ 0.03134 0.00000 -0.00783 0.00923 -0.01506 73 4XY 0.03181 0.00000 -0.01625 0.01037 0.02479 74 4XZ 0.00000 -0.01948 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.02716 0.00000 0.00000 0.00000 76 6 C 1S 0.01957 0.00000 -0.04379 -0.06905 0.03211 77 2S 0.17167 0.00000 -0.34132 -0.11223 0.30400 78 2PX -0.08113 0.00000 0.01144 -0.10216 0.16050 79 2PY -0.52919 0.00000 -0.02479 -0.10827 0.20249 80 2PZ 0.00000 -0.57484 0.00000 0.00000 0.00000 81 3S 0.65313 0.00000 1.39728 1.84651 -0.02098 82 3PX -0.87096 0.00000 -1.14949 -1.05012 -0.34772 83 3PY -0.22275 0.00000 -0.65449 0.94340 0.56142 84 3PZ 0.00000 0.59510 0.00000 0.00000 0.00000 85 4XX 0.06729 0.00000 -0.05161 -0.07541 0.06970 86 4YY 0.05276 0.00000 -0.06116 -0.01183 0.09407 87 4ZZ -0.03733 0.00000 0.03175 0.03661 -0.04193 88 4XY -0.01125 0.00000 0.01929 0.00353 0.00487 89 4XZ 0.00000 0.04877 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00228 0.00000 0.00000 0.00000 91 7 C 1S 0.07134 0.00000 0.01597 0.05941 0.00150 92 2S 0.21350 0.00000 -0.30319 -0.23823 0.12087 93 2PX 0.33610 0.00000 -0.10434 0.05298 0.36529 94 2PY -0.02659 0.00000 -0.04346 -0.17134 0.08552 95 2PZ 0.00000 -0.45637 0.00000 0.00000 0.00000 96 3S -1.27743 0.00000 -0.73207 -1.01395 -0.21871 97 3PX -1.24015 0.00000 -0.63305 0.56208 0.34350 98 3PY -1.15180 0.00000 -1.14556 -0.77976 0.12265 99 3PZ 0.00000 0.48186 0.00000 0.00000 0.00000 100 4XX 0.07246 0.00000 -0.07644 0.03359 0.01208 101 4YY 0.09193 0.00000 -0.01868 -0.01129 0.00838 102 4ZZ -0.05804 0.00000 0.01352 -0.03068 -0.00591 103 4XY -0.00659 0.00000 0.00549 -0.02297 -0.05310 104 4XZ 0.00000 -0.01604 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.04348 0.00000 0.00000 0.00000 106 8 C 1S -0.05939 0.00000 -0.01463 -0.02951 -0.00982 107 2S 0.19930 0.00000 0.18870 -0.23724 -0.05019 108 2PX 0.09274 0.00000 -0.29326 0.61060 0.23806 109 2PY -0.15107 0.00000 0.22066 0.39334 0.10148 110 2PZ 0.00000 0.16495 0.00000 0.00000 0.00000 111 3S 0.73949 0.00000 0.41008 1.24119 0.06704 112 3PX 0.19171 0.00000 0.14315 0.25938 -0.09194 113 3PY 1.95472 0.00000 0.64979 -0.40255 -0.98777 114 3PZ 0.00000 -0.24437 0.00000 0.00000 0.00000 115 4XX -0.05085 0.00000 0.04539 -0.03063 -0.01306 116 4YY -0.00940 0.00000 0.00448 -0.03405 -0.00551 117 4ZZ 0.03344 0.00000 0.00586 0.00587 0.00806 118 4XY 0.02206 0.00000 -0.00794 0.04744 0.03076 119 4XZ 0.00000 -0.01856 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00929 0.00000 0.00000 0.00000 121 9 O 1S -0.00912 0.00000 0.00276 -0.01484 0.00700 122 2S -0.02668 0.00000 -0.00004 0.04219 -0.00101 123 2PX -0.06602 0.00000 0.01094 0.07531 0.04375 124 2PY -0.06727 0.00000 0.08646 0.03632 0.09687 125 2PZ 0.00000 0.02031 0.00000 0.00000 0.00000 126 3S 0.60672 0.00000 0.07470 -0.09098 -0.36858 127 3PX 0.26922 0.00000 0.06651 0.04699 -0.14596 128 3PY 0.04644 0.00000 -0.03771 0.08960 -0.04070 129 3PZ 0.00000 0.02147 0.00000 0.00000 0.00000 130 4XX 0.02319 0.00000 0.02721 -0.04701 0.00165 131 4YY -0.01772 0.00000 -0.00993 -0.01233 -0.02877 132 4ZZ -0.02093 0.00000 -0.01514 0.03680 0.01587 133 4XY 0.03436 0.00000 0.01865 -0.08605 -0.03850 134 4XZ 0.00000 0.01608 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00267 0.00000 0.00000 0.00000 136 10 H 1S -0.00433 0.00000 0.02457 0.10493 0.09161 137 2S 0.09282 0.00000 0.30657 -0.28679 -0.08077 138 11 H 1S 0.40330 0.00000 -0.04282 0.03359 0.02677 139 2S -0.40566 0.00000 -0.55168 -0.45876 -0.00109 140 12 H 1S 0.25174 0.00000 -0.20662 -0.28957 0.22689 141 2S 0.27538 0.00000 0.40677 0.60903 0.26141 142 13 C 1S 0.01065 0.00000 0.00909 0.01474 0.00557 143 2S 0.09751 0.00000 0.11642 0.09100 -0.07413 144 2PX 0.10606 0.00000 0.07140 -0.15779 -0.20086 145 2PY 0.08834 0.00000 0.05139 0.13961 -0.12859 146 2PZ 0.00000 -0.05175 0.00000 0.00000 0.00000 147 3S -0.47976 0.00000 -0.95445 -1.06822 -0.38292 148 3PX -0.25119 0.00000 -0.12268 0.19631 0.84367 149 3PY 0.29733 0.00000 0.53083 -0.01594 0.63158 150 3PZ 0.00000 0.06257 0.00000 0.00000 0.00000 151 4XX -0.02705 0.00000 -0.03375 0.03065 0.04482 152 4YY 0.05808 0.00000 0.05470 0.01279 -0.07759 153 4ZZ -0.00832 0.00000 -0.00489 -0.01108 0.00965 154 4XY 0.02674 0.00000 0.00917 -0.00795 -0.01745 155 4XZ 0.00000 0.00183 0.00000 0.00000 0.00000 156 4YZ 0.00000 -0.01049 0.00000 0.00000 0.00000 157 14 O 1S -0.00504 0.00000 -0.00691 -0.01183 -0.00205 158 2S 0.00437 0.00000 -0.01374 -0.01620 0.05213 159 2PX 0.05812 0.00000 0.06883 -0.04102 -0.14383 160 2PY 0.00203 0.00000 0.01997 0.10939 -0.13637 161 2PZ 0.00000 -0.05348 0.00000 0.00000 0.00000 162 3S 0.27765 0.00000 0.37743 0.23761 -0.34116 163 3PX -0.10772 0.00000 -0.17491 -0.14464 0.03832 164 3PY -0.02232 0.00000 -0.03939 0.00856 -0.09985 165 3PZ 0.00000 0.02589 0.00000 0.00000 0.00000 166 4XX 0.02471 0.00000 0.02533 -0.03525 -0.02910 167 4YY 0.00097 0.00000 -0.00380 0.00275 0.00992 168 4ZZ -0.01540 0.00000 -0.02380 -0.01817 0.02862 169 4XY -0.01249 0.00000 -0.00281 0.00799 0.00507 170 4XZ 0.00000 0.00007 0.00000 0.00000 0.00000 171 4YZ 0.00000 -0.00718 0.00000 0.00000 0.00000 172 15 H 1S 0.13473 0.00000 0.13931 0.08838 -0.30335 173 2S -0.26002 0.00000 -0.30431 0.12633 -0.06838 174 16 H 1S 0.07752 0.00000 -0.16101 0.07107 -0.25912 175 2S 0.40490 0.00000 0.17583 0.95515 0.23140 176 17 H 1S -0.11564 0.00000 0.00822 -0.22206 -0.02834 177 2S -0.11170 0.00000 0.22210 0.01162 0.19570 178 18 H 1S -0.01551 -0.06059 0.05351 0.05846 0.05985 179 2S -0.02902 -0.08902 -0.08553 -0.05327 -0.01934 180 19 H 1S -0.01551 0.06059 0.05351 0.05846 0.05985 181 2S -0.02902 0.08902 -0.08553 -0.05327 -0.01934 76 77 78 79 80 V V V V V Eigenvalues -- 0.69014 0.70802 0.76321 0.76919 0.78384 1 1 C 1S 0.00000 0.00000 0.04184 0.00000 -0.01245 2 2S 0.00000 0.00000 0.06617 0.00000 -0.01808 3 2PX 0.00000 0.00000 -0.41111 0.00000 0.14489 4 2PY 0.00000 0.00000 0.08247 0.00000 -0.04850 5 2PZ -0.16210 0.01986 0.00000 -0.25721 0.00000 6 3S 0.00000 0.00000 -0.54650 0.00000 0.15409 7 3PX 0.00000 0.00000 1.12370 0.00000 -0.39641 8 3PY 0.00000 0.00000 -0.34621 0.00000 0.11763 9 3PZ 0.19361 0.08305 0.00000 0.46797 0.00000 10 4XX 0.00000 0.00000 0.02532 0.00000 0.02204 11 4YY 0.00000 0.00000 0.04240 0.00000 -0.03340 12 4ZZ 0.00000 0.00000 -0.00840 0.00000 -0.00821 13 4XY 0.00000 0.00000 0.03696 0.00000 -0.01992 14 4XZ -0.00858 -0.01887 0.00000 -0.03525 0.00000 15 4YZ 0.02126 -0.02120 0.00000 0.01489 0.00000 16 2 O 1S 0.00000 0.00000 -0.01770 0.00000 0.00053 17 2S 0.00000 0.00000 0.13645 0.00000 -0.07598 18 2PX 0.00000 0.00000 -0.13737 0.00000 -0.00384 19 2PY 0.00000 0.00000 0.15510 0.00000 -0.12064 20 2PZ -0.06786 0.05390 0.00000 0.10200 0.00000 21 3S 0.00000 0.00000 0.66975 0.00000 0.22819 22 3PX 0.00000 0.00000 0.38743 0.00000 0.01898 23 3PY 0.00000 0.00000 -0.13740 0.00000 -0.02080 24 3PZ 0.02254 0.04770 0.00000 -0.00790 0.00000 25 4XX 0.00000 0.00000 0.09345 0.00000 -0.02683 26 4YY 0.00000 0.00000 0.01089 0.00000 -0.00502 27 4ZZ 0.00000 0.00000 0.01208 0.00000 -0.01642 28 4XY 0.00000 0.00000 -0.03295 0.00000 0.02794 29 4XZ -0.00413 0.01657 0.00000 0.00887 0.00000 30 4YZ -0.03328 0.01683 0.00000 -0.03026 0.00000 31 3 C 1S 0.00000 0.00000 -0.02567 0.00000 -0.00918 32 2S 0.00000 0.00000 0.10276 0.00000 -0.08440 33 2PX 0.00000 0.00000 -0.08751 0.00000 0.04534 34 2PY 0.00000 0.00000 0.11293 0.00000 0.02566 35 2PZ -0.09152 0.43416 0.00000 0.50341 0.00000 36 3S 0.00000 0.00000 1.24403 0.00000 0.46934 37 3PX 0.00000 0.00000 2.64170 0.00000 0.52857 38 3PY 0.00000 0.00000 -0.51026 0.00000 1.12997 39 3PZ 0.06088 -0.74499 0.00000 -0.93087 0.00000 40 4XX 0.00000 0.00000 -0.01714 0.00000 -0.00108 41 4YY 0.00000 0.00000 -0.02895 0.00000 -0.00277 42 4ZZ 0.00000 0.00000 0.02125 0.00000 -0.00381 43 4XY 0.00000 0.00000 0.01257 0.00000 -0.01468 44 4XZ 0.00457 -0.01559 0.00000 0.00679 0.00000 45 4YZ 0.02519 -0.00461 0.00000 -0.00719 0.00000 46 4 C 1S 0.00000 0.00000 0.01073 0.00000 -0.00137 47 2S 0.00000 0.00000 -0.00416 0.00000 -0.10302 48 2PX 0.00000 0.00000 0.11229 0.00000 0.21274 49 2PY 0.00000 0.00000 -0.04553 0.00000 -0.02809 50 2PZ 0.55120 -0.39723 0.00000 -0.01053 0.00000 51 3S 0.00000 0.00000 -1.76013 0.00000 -0.59366 52 3PX 0.00000 0.00000 -0.26695 0.00000 0.64914 53 3PY 0.00000 0.00000 1.74459 0.00000 0.36470 54 3PZ -0.65518 0.75254 0.00000 -0.08604 0.00000 55 4XX 0.00000 0.00000 -0.02571 0.00000 -0.05995 56 4YY 0.00000 0.00000 0.00034 0.00000 0.01873 57 4ZZ 0.00000 0.00000 0.00492 0.00000 0.00095 58 4XY 0.00000 0.00000 0.02517 0.00000 -0.02096 59 4XZ 0.01687 -0.00586 0.00000 -0.01843 0.00000 60 4YZ -0.01093 0.01303 0.00000 -0.01200 0.00000 61 5 C 1S 0.00000 0.00000 -0.00550 0.00000 -0.00041 62 2S 0.00000 0.00000 -0.13842 0.00000 -0.08899 63 2PX 0.00000 0.00000 0.16211 0.00000 0.04463 64 2PY 0.00000 0.00000 0.03891 0.00000 -0.34809 65 2PZ 0.16418 0.19610 0.00000 -0.79215 0.00000 66 3S 0.00000 0.00000 1.29355 0.00000 0.49492 67 3PX 0.00000 0.00000 -1.06504 0.00000 0.34897 68 3PY 0.00000 0.00000 -0.77866 0.00000 0.16067 69 3PZ -0.15124 -0.28720 0.00000 1.38037 0.00000 70 4XX 0.00000 0.00000 0.00827 0.00000 0.02109 71 4YY 0.00000 0.00000 -0.00751 0.00000 -0.01415 72 4ZZ 0.00000 0.00000 -0.00745 0.00000 -0.01228 73 4XY 0.00000 0.00000 0.00018 0.00000 0.04269 74 4XZ -0.03184 0.00758 0.00000 0.00634 0.00000 75 4YZ -0.02225 -0.02153 0.00000 0.00059 0.00000 76 6 C 1S 0.00000 0.00000 -0.01314 0.00000 0.00587 77 2S 0.00000 0.00000 0.20203 0.00000 -0.11496 78 2PX 0.00000 0.00000 -0.19851 0.00000 -0.06894 79 2PY 0.00000 0.00000 -0.17875 0.00000 -0.29499 80 2PZ 0.40372 0.53096 0.00000 0.17834 0.00000 81 3S 0.00000 0.00000 -1.94386 0.00000 0.18151 82 3PX 0.00000 0.00000 1.19439 0.00000 0.23765 83 3PY 0.00000 0.00000 0.19421 0.00000 -0.16165 84 3PZ -0.43338 -0.83707 0.00000 -0.47768 0.00000 85 4XX 0.00000 0.00000 -0.02316 0.00000 -0.04706 86 4YY 0.00000 0.00000 -0.02182 0.00000 0.03570 87 4ZZ 0.00000 0.00000 0.02449 0.00000 -0.01074 88 4XY 0.00000 0.00000 -0.04908 0.00000 -0.01875 89 4XZ -0.00593 0.00419 0.00000 -0.02073 0.00000 90 4YZ 0.01491 0.02631 0.00000 -0.01304 0.00000 91 7 C 1S 0.00000 0.00000 0.02765 0.00000 -0.00835 92 2S 0.00000 0.00000 0.26492 0.00000 0.09511 93 2PX 0.00000 0.00000 -0.38791 0.00000 -0.17916 94 2PY 0.00000 0.00000 -0.25309 0.00000 -0.05896 95 2PZ -0.00908 -0.71424 0.00000 0.19712 0.00000 96 3S 0.00000 0.00000 1.59751 0.00000 0.34985 97 3PX 0.00000 0.00000 0.50164 0.00000 -0.46680 98 3PY 0.00000 0.00000 1.80434 0.00000 0.22408 99 3PZ -0.08403 1.11227 0.00000 -0.37842 0.00000 100 4XX 0.00000 0.00000 0.07564 0.00000 0.02754 101 4YY 0.00000 0.00000 0.09943 0.00000 -0.01353 102 4ZZ 0.00000 0.00000 -0.05090 0.00000 0.00195 103 4XY 0.00000 0.00000 0.00199 0.00000 0.03152 104 4XZ 0.02573 0.01781 0.00000 -0.00830 0.00000 105 4YZ -0.00482 -0.02046 0.00000 0.02421 0.00000 106 8 C 1S 0.00000 0.00000 0.03121 0.00000 0.01079 107 2S 0.00000 0.00000 -0.13274 0.00000 0.11018 108 2PX 0.00000 0.00000 0.34431 0.00000 -0.11000 109 2PY 0.00000 0.00000 -0.14096 0.00000 0.13455 110 2PZ -0.58340 0.04853 0.00000 -0.34240 0.00000 111 3S 0.00000 0.00000 -0.68887 0.00000 -0.03677 112 3PX 0.00000 0.00000 -2.48883 0.00000 -0.63234 113 3PY 0.00000 0.00000 -1.28804 0.00000 0.39403 114 3PZ 0.81940 -0.13458 0.00000 0.83064 0.00000 115 4XX 0.00000 0.00000 0.06808 0.00000 0.04188 116 4YY 0.00000 0.00000 -0.01068 0.00000 0.00606 117 4ZZ 0.00000 0.00000 -0.02596 0.00000 -0.01141 118 4XY 0.00000 0.00000 0.03341 0.00000 -0.00279 119 4XZ -0.00797 -0.02959 0.00000 0.02134 0.00000 120 4YZ -0.00834 0.00499 0.00000 0.01485 0.00000 121 9 O 1S 0.00000 0.00000 0.01272 0.00000 -0.00446 122 2S 0.00000 0.00000 0.02698 0.00000 0.04127 123 2PX 0.00000 0.00000 0.12518 0.00000 -0.01799 124 2PY 0.00000 0.00000 0.11056 0.00000 0.10525 125 2PZ -0.17665 -0.02371 0.00000 -0.05349 0.00000 126 3S 0.00000 0.00000 -1.19297 0.00000 -0.13654 127 3PX 0.00000 0.00000 -0.47819 0.00000 0.00541 128 3PY 0.00000 0.00000 -0.43485 0.00000 -0.14386 129 3PZ 0.00052 0.03400 0.00000 -0.08075 0.00000 130 4XX 0.00000 0.00000 -0.08712 0.00000 -0.02746 131 4YY 0.00000 0.00000 -0.01061 0.00000 0.01505 132 4ZZ 0.00000 0.00000 0.07161 0.00000 0.01386 133 4XY 0.00000 0.00000 -0.01124 0.00000 0.02078 134 4XZ -0.01894 0.02693 0.00000 -0.00794 0.00000 135 4YZ -0.01224 -0.01705 0.00000 -0.02213 0.00000 136 10 H 1S 0.00000 0.00000 -0.29135 0.00000 -0.17652 137 2S 0.00000 0.00000 0.01099 0.00000 0.21211 138 11 H 1S 0.00000 0.00000 0.27874 0.00000 -0.08366 139 2S 0.00000 0.00000 0.52853 0.00000 0.25846 140 12 H 1S 0.00000 0.00000 -0.01875 0.00000 -0.12087 141 2S 0.00000 0.00000 -0.27236 0.00000 -0.14537 142 13 C 1S 0.00000 0.00000 0.01109 0.00000 0.04553 143 2S 0.00000 0.00000 -0.10176 0.00000 -0.43592 144 2PX 0.00000 0.00000 0.04742 0.00000 -0.85193 145 2PY 0.00000 0.00000 -0.06089 0.00000 0.08505 146 2PZ -0.46811 -0.06717 0.00000 0.21417 0.00000 147 3S 0.00000 0.00000 0.63599 0.00000 -0.26230 148 3PX 0.00000 0.00000 -0.17025 0.00000 0.82689 149 3PY 0.00000 0.00000 -0.01893 0.00000 0.27842 150 3PZ 0.69273 0.18365 0.00000 -0.65885 0.00000 151 4XX 0.00000 0.00000 -0.00282 0.00000 0.08119 152 4YY 0.00000 0.00000 0.01906 0.00000 -0.04169 153 4ZZ 0.00000 0.00000 -0.01896 0.00000 -0.06353 154 4XY 0.00000 0.00000 0.00565 0.00000 -0.07652 155 4XZ -0.00065 -0.00696 0.00000 0.01090 0.00000 156 4YZ 0.02243 0.02203 0.00000 -0.01474 0.00000 157 14 O 1S 0.00000 0.00000 -0.00005 0.00000 -0.04368 158 2S 0.00000 0.00000 -0.00633 0.00000 0.14327 159 2PX 0.00000 0.00000 -0.00553 0.00000 -0.26739 160 2PY 0.00000 0.00000 0.02230 0.00000 0.06428 161 2PZ -0.06714 0.06823 0.00000 0.07950 0.00000 162 3S 0.00000 0.00000 -0.00751 0.00000 -0.07501 163 3PX 0.00000 0.00000 0.01813 0.00000 -0.39321 164 3PY 0.00000 0.00000 -0.02851 0.00000 0.03702 165 3PZ -0.05959 -0.08114 0.00000 0.05217 0.00000 166 4XX 0.00000 0.00000 -0.00301 0.00000 -0.13230 167 4YY 0.00000 0.00000 0.00194 0.00000 0.04782 168 4ZZ 0.00000 0.00000 -0.00495 0.00000 0.05419 169 4XY 0.00000 0.00000 0.00607 0.00000 0.06554 170 4XZ 0.03494 0.01209 0.00000 -0.02087 0.00000 171 4YZ 0.00220 0.01382 0.00000 -0.01528 0.00000 172 15 H 1S 0.00000 0.00000 0.07345 0.00000 0.04231 173 2S 0.00000 0.00000 -0.14932 0.00000 -0.17136 174 16 H 1S 0.00000 0.00000 0.00914 0.00000 0.08213 175 2S 0.00000 0.00000 -0.90594 0.00000 -0.09158 176 17 H 1S 0.00000 0.00000 0.26040 0.00000 0.00144 177 2S 0.00000 0.00000 0.69147 0.00000 -0.33864 178 18 H 1S 0.04262 -0.08513 0.18598 0.01750 -0.09613 179 2S -0.06271 0.02455 0.01568 -0.15004 0.07472 180 19 H 1S -0.04262 0.08513 0.18598 -0.01750 -0.09613 181 2S 0.06271 -0.02455 0.01568 0.15004 0.07472 81 82 83 84 85 V V V V V Eigenvalues -- 0.80553 0.83321 0.86654 0.87618 0.88780 1 1 C 1S -0.03115 0.00000 -0.01911 -0.00456 -0.02050 2 2S -0.01082 0.00000 -0.10399 0.19594 -0.21199 3 2PX 0.43647 0.00000 0.14628 -0.38203 -0.38419 4 2PY 0.12266 0.00000 0.04044 -0.07017 -0.17900 5 2PZ 0.00000 -0.18786 0.00000 0.00000 0.00000 6 3S 0.31998 0.00000 0.45140 -0.65842 0.46944 7 3PX -1.26689 0.00000 -0.42389 0.93867 0.65404 8 3PY -0.05310 0.00000 -0.09633 0.35607 0.45845 9 3PZ 0.00000 0.18789 0.00000 0.00000 0.00000 10 4XX 0.00871 0.00000 -0.00976 -0.05450 -0.09566 11 4YY -0.04654 0.00000 -0.00352 0.00879 -0.00010 12 4ZZ -0.00187 0.00000 -0.01251 0.04513 0.03401 13 4XY -0.03960 0.00000 -0.03690 0.06044 0.01768 14 4XZ 0.00000 0.05827 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.05631 0.00000 0.00000 0.00000 16 2 O 1S 0.00163 0.00000 -0.00679 0.01794 0.00724 17 2S -0.02901 0.00000 -0.08430 0.06575 -0.11478 18 2PX 0.01541 0.00000 -0.05282 0.23389 0.17396 19 2PY -0.19810 0.00000 -0.01105 -0.05208 -0.00300 20 2PZ 0.00000 -0.00692 0.00000 0.00000 0.00000 21 3S 0.23125 0.00000 0.47595 -0.99990 0.00166 22 3PX 0.13344 0.00000 0.27756 -0.73640 -0.38750 23 3PY 0.11062 0.00000 -0.15930 0.43089 0.09100 24 3PZ 0.00000 -0.19501 0.00000 0.00000 0.00000 25 4XX -0.01813 0.00000 -0.02565 -0.00586 -0.04219 26 4YY 0.01473 0.00000 -0.01625 -0.00241 -0.05232 27 4ZZ 0.01503 0.00000 -0.03440 0.06050 -0.01384 28 4XY 0.00636 0.00000 0.00988 -0.02166 -0.00893 29 4XZ 0.00000 -0.00252 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.01374 0.00000 0.00000 0.00000 31 3 C 1S -0.00636 0.00000 -0.00388 0.01522 0.00672 32 2S -0.11676 0.00000 0.02004 0.05647 -0.23165 33 2PX -0.05759 0.00000 0.00143 0.10857 -0.01081 34 2PY -0.45062 0.00000 -0.10124 -0.00501 0.05834 35 2PZ 0.00000 -0.45857 0.00000 0.00000 0.00000 36 3S 0.77197 0.00000 0.60417 -0.73152 1.13046 37 3PX 0.85545 0.00000 1.12178 -2.59842 -0.07318 38 3PY 1.38729 0.00000 0.49994 -0.95465 -0.72420 39 3PZ 0.00000 1.34862 0.00000 0.00000 0.00000 40 4XX 0.01333 0.00000 0.00523 0.03558 0.08360 41 4YY -0.03485 0.00000 0.00393 0.01796 -0.02760 42 4ZZ 0.00170 0.00000 -0.01275 0.00363 -0.02232 43 4XY 0.01679 0.00000 0.01219 -0.04785 -0.01010 44 4XZ 0.00000 0.02122 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00387 0.00000 0.00000 0.00000 46 4 C 1S -0.00738 0.00000 0.01704 -0.01853 0.02113 47 2S -0.07125 0.00000 -0.40306 0.04018 -0.14775 48 2PX -0.00760 0.00000 0.06349 -0.28753 0.14387 49 2PY -0.05236 0.00000 -0.47519 0.47038 -0.51299 50 2PZ 0.00000 0.27907 0.00000 0.00000 0.00000 51 3S -1.51721 0.00000 0.68621 3.53534 0.11503 52 3PX 0.04615 0.00000 0.43695 1.04079 -0.73213 53 3PY 0.46720 0.00000 1.59425 -3.34703 1.66366 54 3PZ 0.00000 -1.09036 0.00000 0.00000 0.00000 55 4XX -0.03787 0.00000 -0.02393 0.09713 -0.05282 56 4YY -0.05681 0.00000 -0.01350 -0.01710 0.06020 57 4ZZ 0.02973 0.00000 -0.03947 0.00547 -0.04313 58 4XY -0.03584 0.00000 -0.02933 -0.00967 -0.03639 59 4XZ 0.00000 0.00072 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.02197 0.00000 0.00000 0.00000 61 5 C 1S 0.00345 0.00000 -0.01047 -0.01084 0.00726 62 2S 0.17217 0.00000 -0.37236 -0.17965 0.18328 63 2PX 0.03215 0.00000 -0.25489 -0.43671 0.13979 64 2PY 0.20552 0.00000 0.20632 -0.16211 0.00488 65 2PZ 0.00000 -0.52818 0.00000 0.00000 0.00000 66 3S -0.30493 0.00000 2.01795 -1.11027 -0.72025 67 3PX -0.85859 0.00000 1.44897 3.79237 -1.13982 68 3PY -0.22018 0.00000 -1.49908 1.58015 -0.10186 69 3PZ 0.00000 1.36143 0.00000 0.00000 0.00000 70 4XX 0.01753 0.00000 0.02527 -0.06310 0.04383 71 4YY 0.02045 0.00000 -0.03072 -0.04504 -0.02915 72 4ZZ -0.00043 0.00000 -0.01619 0.02799 -0.00226 73 4XY -0.01051 0.00000 0.03488 0.02758 -0.03214 74 4XZ 0.00000 -0.01538 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.02202 0.00000 0.00000 0.00000 76 6 C 1S -0.01286 0.00000 -0.00988 -0.01073 -0.01880 77 2S 0.22116 0.00000 -0.05285 -0.05326 0.25842 78 2PX -0.04451 0.00000 -0.08409 0.29016 0.38046 79 2PY 0.03357 0.00000 0.03751 -0.11607 -0.11299 80 2PZ 0.00000 0.37998 0.00000 0.00000 0.00000 81 3S -0.87902 0.00000 -1.99401 0.91814 0.31710 82 3PX 0.41215 0.00000 0.67312 -2.06630 -1.24961 83 3PY 0.55001 0.00000 -0.47428 0.51723 0.49715 84 3PZ 0.00000 -1.15033 0.00000 0.00000 0.00000 85 4XX 0.00740 0.00000 -0.02603 -0.01165 -0.02089 86 4YY -0.01035 0.00000 -0.07871 0.01376 0.06848 87 4ZZ 0.01649 0.00000 0.03728 0.01166 0.01943 88 4XY -0.00683 0.00000 0.00974 0.00084 0.04874 89 4XZ 0.00000 -0.01622 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00070 0.00000 0.00000 0.00000 91 7 C 1S 0.00605 0.00000 -0.01006 -0.00208 0.00946 92 2S 0.18339 0.00000 0.06120 0.19260 -0.02257 93 2PX -0.15802 0.00000 0.14918 0.11303 -0.03869 94 2PY -0.08887 0.00000 -0.17273 0.01075 0.19826 95 2PZ 0.00000 -0.32534 0.00000 0.00000 0.00000 96 3S 0.13896 0.00000 1.14829 -2.34083 -0.98308 97 3PX 0.95291 0.00000 -0.42426 0.46994 0.38371 98 3PY 0.68780 0.00000 1.30042 -0.72712 -1.25474 99 3PZ 0.00000 1.08449 0.00000 0.00000 0.00000 100 4XX -0.00015 0.00000 0.04210 0.00568 -0.01700 101 4YY 0.03470 0.00000 0.00820 -0.02686 -0.02873 102 4ZZ -0.00105 0.00000 -0.00440 0.02548 0.00566 103 4XY 0.01404 0.00000 0.00415 -0.00162 -0.00584 104 4XZ 0.00000 0.00782 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00411 0.00000 0.00000 0.00000 106 8 C 1S 0.02744 0.00000 -0.00579 0.01515 -0.00210 107 2S -0.16594 0.00000 0.11541 0.15009 -0.06336 108 2PX 0.07176 0.00000 0.15364 -0.08460 -0.06592 109 2PY 0.06980 0.00000 0.00182 0.03534 0.01207 110 2PZ 0.00000 0.47341 0.00000 0.00000 0.00000 111 3S 1.77060 0.00000 -0.72431 0.44386 -0.02170 112 3PX -0.80210 0.00000 -1.18081 1.67548 1.04969 113 3PY -0.92942 0.00000 -0.16638 -0.50612 -0.10712 114 3PZ 0.00000 -1.34017 0.00000 0.00000 0.00000 115 4XX 0.07806 0.00000 -0.03649 0.04287 0.02548 116 4YY 0.06367 0.00000 0.03072 0.00878 -0.05526 117 4ZZ -0.04549 0.00000 0.00745 -0.00600 0.00518 118 4XY 0.06014 0.00000 -0.01935 0.06040 0.00676 119 4XZ 0.00000 -0.01783 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.00932 0.00000 0.00000 0.00000 121 9 O 1S 0.00647 0.00000 0.00504 -0.00744 -0.00968 122 2S 0.08127 0.00000 -0.03426 0.07468 0.06600 123 2PX 0.01502 0.00000 0.03528 -0.10643 -0.09519 124 2PY 0.45483 0.00000 -0.07728 0.29896 0.04498 125 2PZ 0.00000 0.19503 0.00000 0.00000 0.00000 126 3S -1.02291 0.00000 -0.22281 0.13147 0.20873 127 3PX -0.55866 0.00000 0.00666 -0.13550 0.08594 128 3PY -0.56531 0.00000 -0.01265 -0.14139 0.12063 129 3PZ 0.00000 0.02446 0.00000 0.00000 0.00000 130 4XX -0.07215 0.00000 0.00798 -0.02954 -0.00681 131 4YY -0.04010 0.00000 -0.01806 0.01027 0.03267 132 4ZZ 0.08570 0.00000 -0.00786 0.02943 0.01834 133 4XY 0.01303 0.00000 -0.02165 0.04373 0.02513 134 4XZ 0.00000 0.01473 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.01694 0.00000 0.00000 0.00000 136 10 H 1S -0.48440 0.00000 0.15018 -0.38450 -0.18481 137 2S 0.36327 0.00000 -0.19459 0.35237 0.22155 138 11 H 1S 0.03110 0.00000 0.01013 -0.05917 0.01928 139 2S 0.21216 0.00000 0.62769 -0.02708 -0.62878 140 12 H 1S 0.00229 0.00000 -0.02284 -0.08010 -0.22630 141 2S -0.00874 0.00000 -0.01302 1.15901 0.97004 142 13 C 1S -0.00409 0.00000 0.00515 -0.01037 0.02184 143 2S 0.32866 0.00000 -0.40808 0.02760 -0.15577 144 2PX 0.19618 0.00000 0.09149 -0.03576 0.18526 145 2PY 0.05669 0.00000 -0.71153 -0.34319 -0.04684 146 2PZ 0.00000 -0.09186 0.00000 0.00000 0.00000 147 3S 0.18314 0.00000 0.32758 -2.27801 1.41732 148 3PX -0.05541 0.00000 -0.60681 0.08871 -0.16842 149 3PY -0.52527 0.00000 2.61802 2.21684 -0.68880 150 3PZ 0.00000 -0.18945 0.00000 0.00000 0.00000 151 4XX 0.03134 0.00000 -0.12136 -0.11379 0.12564 152 4YY 0.03706 0.00000 0.04197 0.00590 -0.02925 153 4ZZ 0.01103 0.00000 -0.04073 0.03046 -0.05248 154 4XY 0.03697 0.00000 -0.02355 -0.03638 -0.03636 155 4XZ 0.00000 0.00591 0.00000 0.00000 0.00000 156 4YZ 0.00000 -0.00520 0.00000 0.00000 0.00000 157 14 O 1S 0.01639 0.00000 -0.01099 -0.01074 0.00687 158 2S -0.07987 0.00000 0.05224 0.04519 -0.15340 159 2PX 0.03766 0.00000 0.15337 0.15429 -0.31529 160 2PY 0.00673 0.00000 -0.06100 -0.02916 0.11702 161 2PZ 0.00000 0.01971 0.00000 0.00000 0.00000 162 3S -0.10032 0.00000 0.55221 0.63076 -0.16344 163 3PX 0.23614 0.00000 -0.43104 -0.51048 0.68139 164 3PY -0.01540 0.00000 -0.20051 -0.11082 -0.09324 165 3PZ 0.00000 0.02580 0.00000 0.00000 0.00000 166 4XX 0.00495 0.00000 0.09469 0.08970 -0.11972 167 4YY -0.01853 0.00000 0.01317 0.01699 -0.07023 168 4ZZ -0.02952 0.00000 -0.01368 -0.01452 -0.04196 169 4XY -0.02476 0.00000 0.06058 0.03237 0.00171 170 4XZ 0.00000 0.00361 0.00000 0.00000 0.00000 171 4YZ 0.00000 -0.01145 0.00000 0.00000 0.00000 172 15 H 1S 0.00247 0.00000 0.28445 0.07406 0.10852 173 2S 0.30006 0.00000 -1.97071 -1.05036 0.08735 174 16 H 1S -0.08864 0.00000 0.14561 -0.14458 0.29064 175 2S 0.17004 0.00000 -0.98393 1.65283 -1.48015 176 17 H 1S -0.16926 0.00000 -0.11066 -0.17577 -0.42592 177 2S -0.81664 0.00000 -0.32178 0.92728 0.65486 178 18 H 1S -0.20395 0.22914 -0.12754 0.11242 0.06827 179 2S 0.23167 -0.32784 0.10914 -0.31107 -0.44888 180 19 H 1S -0.20395 -0.22914 -0.12754 0.11242 0.06827 181 2S 0.23167 0.32784 0.10914 -0.31107 -0.44888 86 87 88 89 90 V V V V V Eigenvalues -- 0.89627 0.91378 0.91385 0.93745 0.95808 1 1 C 1S -0.03302 -0.00533 0.00000 0.00244 0.02520 2 2S -0.10363 0.07436 0.00000 0.23983 -0.48296 3 2PX -0.35031 -0.06286 0.00000 -0.00118 0.15928 4 2PY -0.11536 -0.03833 0.00000 0.06651 -0.11294 5 2PZ 0.00000 0.00000 0.75248 0.00000 0.00000 6 3S 0.36543 -0.08626 0.00000 -0.60440 0.75278 7 3PX 0.52370 0.17601 0.00000 0.11894 0.06351 8 3PY 0.39308 0.06687 0.00000 -0.02141 0.35697 9 3PZ 0.00000 0.00000 -1.34486 0.00000 0.00000 10 4XX -0.10828 -0.01363 0.00000 0.02577 0.09930 11 4YY 0.01182 0.00990 0.00000 0.01572 -0.05800 12 4ZZ 0.04382 0.01244 0.00000 -0.00834 -0.10381 13 4XY 0.03080 0.01128 0.00000 0.01307 0.01681 14 4XZ 0.00000 0.00000 -0.09713 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.18489 0.00000 0.00000 16 2 O 1S 0.00633 0.00018 0.00000 0.00604 0.01961 17 2S -0.12905 -0.00382 0.00000 0.04282 -0.15559 18 2PX 0.27515 0.07988 0.00000 0.07004 0.06842 19 2PY -0.02025 -0.01491 0.00000 0.00130 0.15182 20 2PZ 0.00000 0.00000 -0.17749 0.00000 0.00000 21 3S 0.06584 -0.06011 0.00000 -0.35067 -0.34315 22 3PX -0.45841 -0.15706 0.00000 -0.25425 -0.61081 23 3PY 0.11471 -0.03836 0.00000 0.08438 -0.01010 24 3PZ 0.00000 0.00000 0.23173 0.00000 0.00000 25 4XX -0.03949 -0.00384 0.00000 0.00290 -0.05218 26 4YY -0.06127 -0.00179 0.00000 0.01304 -0.04530 27 4ZZ -0.02846 -0.01231 0.00000 0.02191 -0.02332 28 4XY -0.00639 0.00612 0.00000 -0.01482 0.03417 29 4XZ 0.00000 0.00000 -0.02686 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.09219 0.00000 0.00000 31 3 C 1S 0.01616 0.00910 0.00000 0.00392 0.01909 32 2S -0.08539 0.00740 0.00000 0.01449 0.09797 33 2PX 0.01065 0.00488 0.00000 -0.01374 -0.21793 34 2PY 0.04747 0.00416 0.00000 -0.03365 -0.11008 35 2PZ 0.00000 0.00000 -0.03463 0.00000 0.00000 36 3S 1.10419 1.01000 0.00000 0.28202 0.65453 37 3PX -0.05213 0.04643 0.00000 -0.66089 -0.66849 38 3PY -0.85984 -0.05706 0.00000 0.16806 0.74711 39 3PZ 0.00000 0.00000 0.26444 0.00000 0.00000 40 4XX 0.07371 -0.00002 0.00000 0.00468 0.10403 41 4YY 0.00250 0.05178 0.00000 0.01047 0.02149 42 4ZZ -0.02114 -0.01643 0.00000 0.00112 -0.03906 43 4XY -0.04785 -0.02968 0.00000 0.02879 0.01555 44 4XZ 0.00000 0.00000 0.02433 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00962 0.00000 0.00000 46 4 C 1S -0.00562 -0.01400 0.00000 -0.01284 0.00644 47 2S 0.01544 -0.19550 0.00000 0.18617 0.57554 48 2PX 0.15310 -0.14721 0.00000 -0.22887 -0.19867 49 2PY -0.10735 0.19203 0.00000 0.11279 -0.24462 50 2PZ 0.00000 0.00000 0.28015 0.00000 0.00000 51 3S -0.87020 0.06537 0.00000 -0.22968 -0.85522 52 3PX -0.98204 0.62641 0.00000 0.73491 0.85987 53 3PY 0.85950 -0.42558 0.00000 -0.40560 0.45788 54 3PZ 0.00000 0.00000 -0.68465 0.00000 0.00000 55 4XX -0.01932 -0.01063 0.00000 0.03425 0.00903 56 4YY -0.01838 -0.05512 0.00000 -0.04706 0.10570 57 4ZZ 0.01762 0.02504 0.00000 0.02480 -0.02625 58 4XY 0.03060 0.00902 0.00000 0.02729 -0.02939 59 4XZ 0.00000 0.00000 -0.01695 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.01060 0.00000 0.00000 61 5 C 1S 0.00512 0.00649 0.00000 -0.00251 0.00864 62 2S -0.11900 0.21560 0.00000 0.22240 0.12989 63 2PX 0.23453 0.08125 0.00000 0.06268 0.15124 64 2PY 0.14119 -0.11579 0.00000 0.04829 0.05875 65 2PZ 0.00000 0.00000 -0.27636 0.00000 0.00000 66 3S 1.58096 -0.57020 0.00000 -1.08310 -0.67447 67 3PX -2.02569 -0.03197 0.00000 -0.61465 -0.35550 68 3PY -1.36503 0.51135 0.00000 -0.64472 -0.67333 69 3PZ 0.00000 0.00000 0.73575 0.00000 0.00000 70 4XX -0.00876 -0.00142 0.00000 -0.02018 0.02213 71 4YY 0.05581 0.03538 0.00000 0.02927 0.00281 72 4ZZ -0.02478 -0.00114 0.00000 0.00465 -0.00867 73 4XY -0.02310 0.05828 0.00000 -0.00461 0.01771 74 4XZ 0.00000 0.00000 0.00728 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.00767 0.00000 0.00000 76 6 C 1S 0.02367 0.01039 0.00000 0.02069 -0.00077 77 2S -0.01487 0.16439 0.00000 -0.05767 -0.06446 78 2PX -0.63684 -0.10592 0.00000 -0.44692 -0.08800 79 2PY 0.26642 -0.16221 0.00000 0.08277 -0.04027 80 2PZ 0.00000 0.00000 0.09266 0.00000 0.00000 81 3S -1.35186 -1.68891 0.00000 0.03522 -0.12901 82 3PX 2.77953 1.55260 0.00000 1.22129 0.45805 83 3PY -0.99107 1.05997 0.00000 0.12115 -0.10078 84 3PZ 0.00000 0.00000 -0.39235 0.00000 0.00000 85 4XX 0.03183 -0.04949 0.00000 0.10239 -0.03171 86 4YY -0.05262 0.02909 0.00000 -0.04482 0.00635 87 4ZZ -0.02884 0.01441 0.00000 -0.05916 0.00604 88 4XY -0.02131 -0.08093 0.00000 -0.05770 0.00399 89 4XZ 0.00000 0.00000 -0.00193 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00804 0.00000 0.00000 91 7 C 1S -0.00484 -0.03765 0.00000 0.01284 -0.00397 92 2S 0.04667 0.11727 0.00000 -0.46830 -0.20569 93 2PX 0.05456 -0.05520 0.00000 -0.13207 0.27607 94 2PY -0.29929 -0.71322 0.00000 0.40012 -0.32607 95 2PZ 0.00000 0.00000 -0.05910 0.00000 0.00000 96 3S 0.87055 1.34722 0.00000 0.56477 0.08651 97 3PX -0.15346 0.66531 0.00000 1.04651 -0.51669 98 3PY 1.77574 3.05739 0.00000 -1.02399 0.58906 99 3PZ 0.00000 0.00000 0.25954 0.00000 0.00000 100 4XX 0.00460 0.07841 0.00000 -0.10203 0.01283 101 4YY 0.05098 -0.07071 0.00000 0.06249 -0.06599 102 4ZZ -0.00859 0.04707 0.00000 -0.03890 0.02824 103 4XY 0.03672 0.07017 0.00000 0.01267 0.02788 104 4XZ 0.00000 0.00000 -0.00248 0.00000 0.00000 105 4YZ 0.00000 0.00000 -0.00658 0.00000 0.00000 106 8 C 1S -0.00370 0.00976 0.00000 -0.01383 -0.01147 107 2S 0.07232 0.22647 0.00000 -0.31522 -0.03767 108 2PX -0.02832 -0.09209 0.00000 -0.06590 0.08731 109 2PY 0.10425 0.15206 0.00000 0.07877 -0.01724 110 2PZ 0.00000 0.00000 0.05788 0.00000 0.00000 111 3S -1.44820 -1.08471 0.00000 1.42576 -0.10116 112 3PX 0.11473 -0.43957 0.00000 1.18156 0.51977 113 3PY -0.84944 -1.27958 0.00000 -0.03706 0.57822 114 3PZ 0.00000 0.00000 -0.24534 0.00000 0.00000 115 4XX -0.03693 -0.04613 0.00000 -0.01138 -0.06921 116 4YY -0.01185 0.03631 0.00000 -0.02981 -0.01857 117 4ZZ 0.01801 0.01393 0.00000 0.00159 0.02848 118 4XY -0.00419 -0.04638 0.00000 0.00734 -0.02349 119 4XZ 0.00000 0.00000 -0.00750 0.00000 0.00000 120 4YZ 0.00000 0.00000 -0.00134 0.00000 0.00000 121 9 O 1S -0.00488 0.00780 0.00000 -0.00538 -0.01936 122 2S 0.07352 0.09725 0.00000 0.08238 0.35343 123 2PX -0.08681 0.06896 0.00000 -0.05431 -0.24927 124 2PY 0.01867 -0.15965 0.00000 0.04801 0.09729 125 2PZ 0.00000 0.00000 -0.01392 0.00000 0.00000 126 3S -0.09781 -0.47471 0.00000 0.01774 -0.19456 127 3PX 0.06777 -0.06030 0.00000 0.01685 0.36553 128 3PY 0.09535 0.13500 0.00000 0.09694 0.15613 129 3PZ 0.00000 0.00000 0.05468 0.00000 0.00000 130 4XX 0.00019 0.04491 0.00000 0.02323 0.07030 131 4YY 0.02789 0.05073 0.00000 -0.00170 0.07770 132 4ZZ 0.02851 0.01948 0.00000 0.04140 0.11591 133 4XY 0.01646 -0.00771 0.00000 0.00635 0.06397 134 4XZ 0.00000 0.00000 -0.00081 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00491 0.00000 0.00000 136 10 H 1S -0.10054 0.18046 0.00000 -0.10369 -0.43182 137 2S 0.08106 -0.17454 0.00000 0.18606 0.62897 138 11 H 1S -0.07439 -0.42034 0.00000 0.21131 -0.19547 139 2S 0.84249 1.94363 0.00000 -1.17293 0.60634 140 12 H 1S 0.28178 0.04299 0.00000 0.36153 0.04839 141 2S -1.73773 -0.47062 0.00000 -1.16972 -0.22396 142 13 C 1S -0.02239 0.03762 0.00000 0.03232 -0.00351 143 2S -0.28861 0.46785 0.00000 -0.51587 -0.24496 144 2PX -0.01628 0.07061 0.00000 0.07955 0.10425 145 2PY 0.22077 -0.19104 0.00000 -0.26180 -0.02982 146 2PZ 0.00000 0.00000 -0.01923 0.00000 0.00000 147 3S 1.39032 -0.60045 0.00000 2.09417 1.01584 148 3PX -0.37475 0.35374 0.00000 -0.14760 -0.41201 149 3PY -0.97716 0.46555 0.00000 0.01086 0.04752 150 3PZ 0.00000 0.00000 -0.16087 0.00000 0.00000 151 4XX -0.06556 0.11926 0.00000 0.04855 -0.00468 152 4YY -0.02856 0.08583 0.00000 0.06574 -0.02781 153 4ZZ 0.02478 -0.06065 0.00000 -0.11108 -0.00854 154 4XY 0.05692 -0.03211 0.00000 -0.07527 0.02929 155 4XZ 0.00000 0.00000 0.00042 0.00000 0.00000 156 4YZ 0.00000 0.00000 -0.02112 0.00000 0.00000 157 14 O 1S 0.00234 0.00256 0.00000 0.00012 0.00038 158 2S 0.17493 -0.33086 0.00000 -0.15341 0.01431 159 2PX 0.18701 -0.23461 0.00000 -0.24618 0.00190 160 2PY -0.08751 0.11260 0.00000 0.05220 -0.01960 161 2PZ 0.00000 0.00000 -0.00224 0.00000 0.00000 162 3S -0.40673 0.44346 0.00000 -0.11878 -0.01671 163 3PX -0.23957 0.45603 0.00000 0.47474 0.02541 164 3PY 0.17995 -0.22405 0.00000 -0.02513 -0.02797 165 3PZ 0.00000 0.00000 0.03699 0.00000 0.00000 166 4XX 0.07196 -0.13109 0.00000 -0.10731 0.00177 167 4YY 0.06287 -0.10048 0.00000 -0.07356 0.00581 168 4ZZ 0.08560 -0.14335 0.00000 -0.03085 0.00938 169 4XY -0.02522 0.02697 0.00000 0.06652 -0.01414 170 4XZ 0.00000 0.00000 -0.00125 0.00000 0.00000 171 4YZ 0.00000 0.00000 -0.01296 0.00000 0.00000 172 15 H 1S -0.18329 0.24496 0.00000 0.56151 -0.11176 173 2S 0.50098 -0.38564 0.00000 -1.05448 -0.19537 174 16 H 1S -0.04528 -0.22752 0.00000 -0.18108 0.20731 175 2S -0.43018 0.52157 0.00000 0.67310 -0.28068 176 17 H 1S -0.57043 -0.08609 0.00000 0.06217 0.61612 177 2S 0.70418 0.20875 0.00000 0.14200 -0.71068 178 18 H 1S 0.02585 0.01034 -0.63396 -0.05280 0.03724 179 2S -0.43810 -0.07336 1.42365 0.13408 -0.16357 180 19 H 1S 0.02585 0.01034 0.63396 -0.05280 0.03724 181 2S -0.43810 -0.07336 -1.42365 0.13408 -0.16357 91 92 93 94 95 V V V V V Eigenvalues -- 0.97893 0.99141 1.01163 1.01201 1.01994 1 1 C 1S 0.02176 -0.03206 -0.01608 0.00000 -0.03165 2 2S -0.33928 0.63176 -0.98065 0.00000 -0.84703 3 2PX -0.08768 -0.04806 0.04491 0.00000 0.16909 4 2PY -0.23814 0.31300 -0.18567 0.00000 -0.07387 5 2PZ 0.00000 0.00000 0.00000 -0.03449 0.00000 6 3S 0.68774 -1.28507 2.60865 0.00000 2.18029 7 3PX 0.07646 0.09533 -0.29189 0.00000 -0.26484 8 3PY 0.34447 -0.47258 0.20485 0.00000 0.19482 9 3PZ 0.00000 0.00000 0.00000 -0.20493 0.00000 10 4XX -0.04926 0.05053 -0.05322 0.00000 -0.02899 11 4YY -0.05083 0.07741 -0.04259 0.00000 -0.05560 12 4ZZ 0.06257 -0.06014 -0.03068 0.00000 -0.05636 13 4XY 0.00484 -0.02070 -0.00146 0.00000 0.04695 14 4XZ 0.00000 0.00000 0.00000 0.05726 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.03013 0.00000 16 2 O 1S 0.00185 -0.00751 -0.01226 0.00000 0.00189 17 2S 0.17749 -0.13971 -0.24120 0.00000 -0.09466 18 2PX -0.04020 0.07580 0.15006 0.00000 0.11513 19 2PY -0.10744 0.05935 0.16883 0.00000 -0.03146 20 2PZ 0.00000 0.00000 0.00000 -0.43119 0.00000 21 3S -0.66161 0.89755 0.83043 0.00000 -0.25000 22 3PX -0.12092 0.21071 0.19896 0.00000 -0.21420 23 3PY 0.02779 -0.16452 -0.60272 0.00000 -0.01836 24 3PZ 0.00000 0.00000 0.00000 0.56470 0.00000 25 4XX 0.02139 0.00708 -0.04257 0.00000 -0.00876 26 4YY 0.04618 -0.02040 -0.09013 0.00000 -0.09171 27 4ZZ 0.08590 -0.10812 -0.10958 0.00000 -0.00638 28 4XY -0.01779 -0.00384 0.03154 0.00000 0.00930 29 4XZ 0.00000 0.00000 0.00000 0.02310 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03185 0.00000 31 3 C 1S -0.00545 0.01112 0.01189 0.00000 0.01616 32 2S -0.40003 0.57528 0.67623 0.00000 0.18059 33 2PX 0.00507 -0.03152 0.18449 0.00000 -0.01993 34 2PY -0.21562 -0.03119 -0.19815 0.00000 0.02224 35 2PZ 0.00000 0.00000 0.00000 0.01677 0.00000 36 3S 1.83491 -1.85815 -2.52998 0.00000 -0.46772 37 3PX -0.35164 0.89021 0.92679 0.00000 -0.99672 38 3PY 0.78177 -0.10607 1.50021 0.00000 -1.17718 39 3PZ 0.00000 0.00000 0.00000 0.03086 0.00000 40 4XX -0.03948 0.04407 0.04801 0.00000 0.04055 41 4YY -0.00088 0.01413 0.03896 0.00000 0.01348 42 4ZZ 0.00394 -0.00382 -0.00745 0.00000 -0.01486 43 4XY 0.03554 0.00185 -0.04727 0.00000 -0.04910 44 4XZ 0.00000 0.00000 0.00000 -0.05729 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01255 0.00000 46 4 C 1S -0.00206 0.00956 -0.00308 0.00000 -0.00157 47 2S -0.12668 0.25668 -0.16649 0.00000 0.48932 48 2PX -0.21060 0.18040 0.18871 0.00000 0.13766 49 2PY -0.19571 0.06851 0.19658 0.00000 0.30420 50 2PZ 0.00000 0.00000 0.00000 -0.02422 0.00000 51 3S 0.60110 -1.14810 -1.34778 0.00000 -0.63281 52 3PX 1.48042 -1.39641 -0.55802 0.00000 -1.34486 53 3PY 0.20899 0.23162 -0.35129 0.00000 -1.54292 54 3PZ 0.00000 0.00000 0.00000 0.01779 0.00000 55 4XX 0.00512 0.00774 -0.04805 0.00000 0.03613 56 4YY -0.02177 0.04472 -0.01422 0.00000 0.04204 57 4ZZ -0.00611 -0.01886 0.02260 0.00000 0.00956 58 4XY -0.05736 0.02759 0.03527 0.00000 0.03822 59 4XZ 0.00000 0.00000 0.00000 -0.00088 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.04166 0.00000 61 5 C 1S 0.00968 -0.00031 -0.01728 0.00000 -0.00023 62 2S 0.53652 0.13795 -0.36444 0.00000 -0.18270 63 2PX -0.09868 0.11429 0.12907 0.00000 0.21975 64 2PY -0.05539 -0.26956 -0.23770 0.00000 0.04184 65 2PZ 0.00000 0.00000 0.00000 -0.09272 0.00000 66 3S -2.38492 -0.10095 0.92182 0.00000 -0.00420 67 3PX 0.87057 -0.90419 -0.57199 0.00000 -0.94366 68 3PY 0.26503 1.58910 1.60595 0.00000 0.46405 69 3PZ 0.00000 0.00000 0.00000 0.17410 0.00000 70 4XX 0.06658 0.06030 -0.00230 0.00000 -0.01880 71 4YY 0.01401 -0.02967 -0.05576 0.00000 -0.03419 72 4ZZ -0.00890 -0.00701 0.01495 0.00000 0.00471 73 4XY 0.08562 -0.00439 0.03402 0.00000 -0.08126 74 4XZ 0.00000 0.00000 0.00000 0.01021 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.02900 0.00000 76 6 C 1S 0.00239 0.00192 -0.00031 0.00000 0.00693 77 2S 0.33915 0.22621 -0.50304 0.00000 0.56240 78 2PX -0.11198 0.13873 0.00758 0.00000 0.22813 79 2PY -0.40926 -0.35174 -0.12248 0.00000 -0.04679 80 2PZ 0.00000 0.00000 0.00000 -0.03422 0.00000 81 3S -1.46991 -0.41301 1.22432 0.00000 -1.72831 82 3PX 0.24806 -0.16647 0.12941 0.00000 -0.43371 83 3PY 2.21922 1.95778 1.25668 0.00000 0.94214 84 3PZ 0.00000 0.00000 0.00000 -0.05226 0.00000 85 4XX 0.04388 -0.02142 -0.03109 0.00000 0.04920 86 4YY 0.01173 0.05434 -0.04383 0.00000 0.03506 87 4ZZ -0.00441 0.01620 0.00455 0.00000 0.00762 88 4XY -0.07178 -0.04154 -0.02558 0.00000 -0.00722 89 4XZ 0.00000 0.00000 0.00000 0.02185 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.02616 0.00000 91 7 C 1S -0.00319 -0.00908 -0.01025 0.00000 0.01225 92 2S -0.39121 -0.47215 -0.37391 0.00000 0.33074 93 2PX -0.38479 -0.17431 -0.04564 0.00000 -0.24861 94 2PY 0.09155 -0.03306 0.30777 0.00000 -0.17974 95 2PZ 0.00000 0.00000 0.00000 -0.02051 0.00000 96 3S 0.42033 1.57321 2.48699 0.00000 -1.73102 97 3PX 2.75722 1.13691 0.03292 0.00000 2.20904 98 3PY -0.07494 0.27118 -0.23059 0.00000 0.66233 99 3PZ 0.00000 0.00000 0.00000 0.28123 0.00000 100 4XX -0.06832 -0.02365 -0.00073 0.00000 -0.02927 101 4YY -0.01378 -0.06601 -0.02310 0.00000 0.06401 102 4ZZ 0.00438 0.01692 -0.02307 0.00000 0.00066 103 4XY 0.08002 0.04530 -0.02531 0.00000 0.02107 104 4XZ 0.00000 0.00000 0.00000 0.02271 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.05208 0.00000 106 8 C 1S -0.01355 -0.01123 0.00335 0.00000 0.00000 107 2S -0.48826 -0.46709 -0.00541 0.00000 -0.28638 108 2PX -0.20767 0.02700 0.25887 0.00000 -0.21406 109 2PY 0.20208 -0.10220 -0.13072 0.00000 0.12257 110 2PZ 0.00000 0.00000 0.00000 0.25408 0.00000 111 3S 2.76471 1.32380 1.01008 0.00000 1.88445 112 3PX 1.59207 -0.32112 -2.05931 0.00000 1.30535 113 3PY -1.04373 -0.02966 0.78285 0.00000 -1.92070 114 3PZ 0.00000 0.00000 0.00000 -0.76973 0.00000 115 4XX -0.02997 -0.06991 -0.00464 0.00000 0.04049 116 4YY -0.01826 -0.01793 0.06363 0.00000 0.01729 117 4ZZ 0.00615 0.01162 -0.03397 0.00000 -0.03296 118 4XY -0.02762 -0.04387 -0.01985 0.00000 0.02167 119 4XZ 0.00000 0.00000 0.00000 -0.03092 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.01650 0.00000 121 9 O 1S 0.00530 0.00348 0.00421 0.00000 0.01469 122 2S 0.15903 0.26521 -0.08905 0.00000 -0.25893 123 2PX 0.16089 -0.05761 -0.10811 0.00000 0.21898 124 2PY -0.08878 -0.22041 -0.09357 0.00000 0.00295 125 2PZ 0.00000 0.00000 0.00000 -0.78875 0.00000 126 3S -0.46017 -0.77356 -0.34224 0.00000 0.03316 127 3PX -0.29146 -0.01407 -0.01479 0.00000 -0.59967 128 3PY 0.20788 0.22735 -0.13347 0.00000 -0.08506 129 3PZ 0.00000 0.00000 0.00000 1.05710 0.00000 130 4XX 0.07016 0.07215 -0.05250 0.00000 -0.06699 131 4YY 0.01815 0.05324 -0.04587 0.00000 -0.06707 132 4ZZ 0.07227 0.13503 0.02210 0.00000 -0.06642 133 4XY -0.01133 0.01768 -0.02079 0.00000 -0.05683 134 4XZ 0.00000 0.00000 0.00000 -0.03134 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00142 0.00000 136 10 H 1S 0.09965 -0.15386 -0.06599 0.00000 0.33698 137 2S 0.02724 0.16394 -0.24326 0.00000 -0.66274 138 11 H 1S 0.03165 -0.00714 0.15708 0.00000 0.07190 139 2S -0.48815 -0.11912 -0.59602 0.00000 0.29319 140 12 H 1S 0.07049 -0.02235 0.11377 0.00000 0.04660 141 2S 0.28611 0.62603 -0.12814 0.00000 0.70780 142 13 C 1S -0.01142 -0.01455 0.01249 0.00000 -0.01258 143 2S 0.17745 -0.11935 0.63425 0.00000 -0.80968 144 2PX -0.07845 0.06933 -0.10184 0.00000 0.16754 145 2PY -0.08548 -0.05914 -0.11196 0.00000 -0.04571 146 2PZ 0.00000 0.00000 0.00000 0.01868 0.00000 147 3S -0.79094 -0.19111 -1.72198 0.00000 1.83510 148 3PX -0.08413 -0.02775 0.66011 0.00000 -0.48709 149 3PY 0.93923 0.28062 0.41489 0.00000 -0.19089 150 3PZ 0.00000 0.00000 0.00000 -0.04118 0.00000 151 4XX -0.06519 -0.07711 0.01757 0.00000 -0.06587 152 4YY 0.04530 -0.01924 0.07080 0.00000 -0.07036 153 4ZZ 0.00966 0.03021 0.00436 0.00000 0.00726 154 4XY 0.08972 0.03837 -0.01581 0.00000 -0.01081 155 4XZ 0.00000 0.00000 0.00000 -0.00156 0.00000 156 4YZ 0.00000 0.00000 0.00000 -0.01451 0.00000 157 14 O 1S -0.00503 -0.00020 -0.00149 0.00000 0.00241 158 2S -0.03300 0.09145 -0.04920 0.00000 0.15933 159 2PX 0.28763 0.15149 -0.04208 0.00000 -0.01814 160 2PY 0.03279 0.07388 -0.08866 0.00000 0.08250 161 2PZ 0.00000 0.00000 0.00000 0.13838 0.00000 162 3S 0.44861 -0.02212 0.17517 0.00000 -0.41380 163 3PX -0.59414 -0.29629 0.00865 0.00000 0.04662 164 3PY -0.15877 -0.14475 -0.00049 0.00000 -0.03613 165 3PZ 0.00000 0.00000 0.00000 -0.14749 0.00000 166 4XX 0.03514 0.06251 0.01403 0.00000 0.03289 167 4YY 0.04214 0.04213 -0.01048 0.00000 0.02522 168 4ZZ -0.03569 0.02312 -0.06312 0.00000 0.09571 169 4XY -0.02096 -0.03026 0.00588 0.00000 -0.00395 170 4XZ 0.00000 0.00000 0.00000 -0.00454 0.00000 171 4YZ 0.00000 0.00000 0.00000 -0.00518 0.00000 172 15 H 1S -0.20286 -0.14384 -0.00858 0.00000 0.11690 173 2S -0.32078 -0.02965 0.13729 0.00000 -0.45908 174 16 H 1S 0.00067 -0.12519 -0.17200 0.00000 -0.01740 175 2S -0.05334 -0.24944 0.45321 0.00000 1.04944 176 17 H 1S 0.04270 -0.25006 -0.08838 0.00000 0.03331 177 2S -0.02712 0.39980 -0.70462 0.00000 -0.72336 178 18 H 1S 0.29809 -0.42871 0.10160 0.11464 -0.04052 179 2S -0.49375 0.71271 -0.71326 -0.05178 -0.52909 180 19 H 1S 0.29809 -0.42871 0.10160 -0.11464 -0.04052 181 2S -0.49375 0.71271 -0.71326 0.05178 -0.52909 96 97 98 99 100 V V V V V Eigenvalues -- 1.04592 1.05519 1.08114 1.11665 1.12394 1 1 C 1S 0.01531 0.01367 0.00000 0.00264 0.00000 2 2S -0.11912 -0.25212 0.00000 0.17875 0.00000 3 2PX 0.31730 -0.03504 0.00000 -0.21238 0.00000 4 2PY -0.06130 -0.08378 0.00000 -0.01000 0.00000 5 2PZ 0.00000 0.00000 -0.00784 0.00000 -0.02309 6 3S 0.48690 0.88911 0.00000 -0.61030 0.00000 7 3PX -0.61642 -0.49099 0.00000 0.39384 0.00000 8 3PY -0.09357 -0.11703 0.00000 0.12805 0.00000 9 3PZ 0.00000 0.00000 0.09524 0.00000 -0.51007 10 4XX 0.01518 -0.07836 0.00000 0.01880 0.00000 11 4YY -0.00415 -0.00552 0.00000 -0.02303 0.00000 12 4ZZ -0.00228 0.08118 0.00000 0.01424 0.00000 13 4XY 0.02057 -0.05228 0.00000 -0.02866 0.00000 14 4XZ 0.00000 0.00000 -0.00564 0.00000 0.08339 15 4YZ 0.00000 0.00000 -0.00094 0.00000 0.00987 16 2 O 1S -0.00852 -0.00392 0.00000 0.00139 0.00000 17 2S 0.11662 0.14767 0.00000 -0.03019 0.00000 18 2PX 0.16052 -0.10633 0.00000 -0.04485 0.00000 19 2PY 0.12123 0.04826 0.00000 -0.13817 0.00000 20 2PZ 0.00000 0.00000 0.11948 0.00000 -0.77627 21 3S 0.35839 0.31796 0.00000 -0.06136 0.00000 22 3PX 0.16860 0.55783 0.00000 -0.18702 0.00000 23 3PY -0.08951 -0.59448 0.00000 -0.05981 0.00000 24 3PZ 0.00000 0.00000 -0.18119 0.00000 1.23735 25 4XX 0.08809 0.05674 0.00000 -0.02091 0.00000 26 4YY 0.04596 0.08519 0.00000 0.00249 0.00000 27 4ZZ -0.04858 0.01037 0.00000 0.00460 0.00000 28 4XY 0.03038 -0.04522 0.00000 0.00825 0.00000 29 4XZ 0.00000 0.00000 0.00203 0.00000 -0.00913 30 4YZ 0.00000 0.00000 0.01367 0.00000 -0.06339 31 3 C 1S -0.00571 0.00426 0.00000 0.00422 0.00000 32 2S 0.04027 0.04560 0.00000 0.07969 0.00000 33 2PX -0.08871 -0.04854 0.00000 -0.01107 0.00000 34 2PY 0.21407 -0.46387 0.00000 -0.32988 0.00000 35 2PZ 0.00000 0.00000 0.00323 0.00000 0.18901 36 3S -0.97229 -2.24374 0.00000 1.69909 0.00000 37 3PX 0.56737 1.97876 0.00000 0.44071 0.00000 38 3PY -1.40643 4.64890 0.00000 2.46997 0.00000 39 3PZ 0.00000 0.00000 0.12063 0.00000 -0.92388 40 4XX -0.03226 -0.03873 0.00000 0.02558 0.00000 41 4YY -0.01557 -0.05441 0.00000 0.03899 0.00000 42 4ZZ 0.04392 0.03064 0.00000 -0.02353 0.00000 43 4XY -0.04446 0.05212 0.00000 0.04175 0.00000 44 4XZ 0.00000 0.00000 0.01523 0.00000 -0.07441 45 4YZ 0.00000 0.00000 0.02140 0.00000 -0.04945 46 4 C 1S -0.00957 0.00824 0.00000 0.01369 0.00000 47 2S -0.77091 0.36345 0.00000 0.35624 0.00000 48 2PX 0.11187 0.04309 0.00000 -0.16206 0.00000 49 2PY 0.14824 0.13164 0.00000 -0.04879 0.00000 50 2PZ 0.00000 0.00000 -0.07935 0.00000 -0.02553 51 3S 1.39722 -2.11423 0.00000 -1.13239 0.00000 52 3PX -1.53168 2.07160 0.00000 2.63624 0.00000 53 3PY -0.23325 0.40639 0.00000 0.69123 0.00000 54 3PZ 0.00000 0.00000 -0.00477 0.00000 0.37925 55 4XX -0.04036 0.09814 0.00000 0.00542 0.00000 56 4YY -0.12014 -0.06198 0.00000 0.04490 0.00000 57 4ZZ 0.04421 0.01146 0.00000 -0.00764 0.00000 58 4XY 0.02658 -0.04978 0.00000 -0.04551 0.00000 59 4XZ 0.00000 0.00000 -0.02169 0.00000 0.06817 60 4YZ 0.00000 0.00000 -0.02901 0.00000 0.08514 61 5 C 1S -0.01137 0.01812 0.00000 -0.02155 0.00000 62 2S -0.25249 0.52712 0.00000 -0.55421 0.00000 63 2PX -0.24421 -0.18428 0.00000 -0.13071 0.00000 64 2PY 0.12467 0.00129 0.00000 0.20004 0.00000 65 2PZ 0.00000 0.00000 -0.07171 0.00000 -0.01557 66 3S 1.84214 -0.71694 0.00000 0.91670 0.00000 67 3PX 0.15911 1.55531 0.00000 1.58351 0.00000 68 3PY 0.18214 -1.38339 0.00000 -2.14573 0.00000 69 3PZ 0.00000 0.00000 0.34253 0.00000 -0.07526 70 4XX -0.04987 0.04620 0.00000 -0.05212 0.00000 71 4YY 0.03502 0.05064 0.00000 -0.03719 0.00000 72 4ZZ -0.00149 -0.02367 0.00000 0.02061 0.00000 73 4XY -0.04800 -0.06667 0.00000 -0.00350 0.00000 74 4XZ 0.00000 0.00000 0.01179 0.00000 -0.02759 75 4YZ 0.00000 0.00000 -0.04290 0.00000 0.03246 76 6 C 1S 0.01345 -0.00606 0.00000 0.01325 0.00000 77 2S 0.74560 -0.09521 0.00000 0.13850 0.00000 78 2PX 0.03146 0.08888 0.00000 0.15494 0.00000 79 2PY 0.20493 0.12846 0.00000 0.03551 0.00000 80 2PZ 0.00000 0.00000 0.06705 0.00000 -0.00295 81 3S -1.23903 0.93633 0.00000 -2.17828 0.00000 82 3PX -0.18758 -0.65783 0.00000 -0.73143 0.00000 83 3PY -0.62336 -2.70829 0.00000 -1.39693 0.00000 84 3PZ 0.00000 0.00000 -0.24371 0.00000 0.09130 85 4XX 0.07521 -0.05943 0.00000 0.06512 0.00000 86 4YY 0.04656 0.03439 0.00000 -0.07045 0.00000 87 4ZZ -0.01016 0.01209 0.00000 0.01544 0.00000 88 4XY 0.03231 0.03190 0.00000 0.05315 0.00000 89 4XZ 0.00000 0.00000 -0.02205 0.00000 0.00480 90 4YZ 0.00000 0.00000 0.02768 0.00000 -0.00882 91 7 C 1S 0.00518 -0.01212 0.00000 0.02465 0.00000 92 2S 0.34438 -0.19114 0.00000 0.68843 0.00000 93 2PX -0.06770 0.22464 0.00000 -0.03963 0.00000 94 2PY 0.13164 -0.15271 0.00000 -0.02121 0.00000 95 2PZ 0.00000 0.00000 -0.01586 0.00000 -0.02894 96 3S -1.04850 1.47657 0.00000 -3.22588 0.00000 97 3PX 0.31776 -4.08587 0.00000 0.76109 0.00000 98 3PY -0.62510 0.00113 0.00000 0.31356 0.00000 99 3PZ 0.00000 0.00000 0.16244 0.00000 -0.15826 100 4XX 0.02608 0.01136 0.00000 -0.03284 0.00000 101 4YY 0.01638 -0.05553 0.00000 0.10889 0.00000 102 4ZZ -0.00367 0.03279 0.00000 0.00399 0.00000 103 4XY 0.04011 -0.02767 0.00000 0.01559 0.00000 104 4XZ 0.00000 0.00000 -0.01263 0.00000 -0.01475 105 4YZ 0.00000 0.00000 -0.00568 0.00000 0.00498 106 8 C 1S -0.00854 -0.00410 0.00000 -0.02975 0.00000 107 2S -0.22806 -0.31478 0.00000 -0.63551 0.00000 108 2PX -0.07662 0.16162 0.00000 -0.10688 0.00000 109 2PY 0.09098 -0.48982 0.00000 0.20434 0.00000 110 2PZ 0.00000 0.00000 0.07307 0.00000 -0.10925 111 3S -0.14738 0.80855 0.00000 3.61903 0.00000 112 3PX 0.68651 -3.79447 0.00000 0.48161 0.00000 113 3PY -0.38072 4.07343 0.00000 -0.88902 0.00000 114 3PZ 0.00000 0.00000 -0.28111 0.00000 0.64076 115 4XX -0.02521 -0.09901 0.00000 -0.07228 0.00000 116 4YY -0.07559 0.05911 0.00000 0.00140 0.00000 117 4ZZ 0.01921 0.01554 0.00000 0.00394 0.00000 118 4XY -0.06352 0.00619 0.00000 -0.06175 0.00000 119 4XZ 0.00000 0.00000 0.01969 0.00000 -0.03820 120 4YZ 0.00000 0.00000 -0.00752 0.00000 -0.03000 121 9 O 1S -0.00331 0.00557 0.00000 0.01431 0.00000 122 2S 0.31253 0.15364 0.00000 0.24118 0.00000 123 2PX -0.26277 0.08243 0.00000 -0.06594 0.00000 124 2PY -0.21436 -0.10938 0.00000 -0.27339 0.00000 125 2PZ 0.00000 0.00000 -0.20392 0.00000 0.40663 126 3S -0.51088 -0.43628 0.00000 -1.13714 0.00000 127 3PX 0.37938 0.14355 0.00000 -0.20724 0.00000 128 3PY 0.43440 -0.29933 0.00000 0.38722 0.00000 129 3PZ 0.00000 0.00000 0.30345 0.00000 -0.63462 130 4XX 0.04819 0.08375 0.00000 0.08182 0.00000 131 4YY 0.11238 0.00394 0.00000 -0.02050 0.00000 132 4ZZ 0.13462 0.05857 0.00000 0.19042 0.00000 133 4XY 0.02932 0.03287 0.00000 -0.01707 0.00000 134 4XZ 0.00000 0.00000 -0.01078 0.00000 0.04940 135 4YZ 0.00000 0.00000 -0.01558 0.00000 0.03543 136 10 H 1S -0.28045 -0.04597 0.00000 -0.04531 0.00000 137 2S 0.57388 0.06534 0.00000 0.15943 0.00000 138 11 H 1S -0.18313 0.04750 0.00000 0.24286 0.00000 139 2S -0.12714 0.43748 0.00000 0.41242 0.00000 140 12 H 1S -0.11188 -0.22381 0.00000 0.05000 0.00000 141 2S 0.31766 0.06455 0.00000 0.43467 0.00000 142 13 C 1S -0.00193 -0.00590 0.00000 0.01216 0.00000 143 2S -0.02441 -0.51425 0.00000 0.27174 0.00000 144 2PX -0.01729 -0.00927 0.00000 -0.12049 0.00000 145 2PY 0.06865 0.09140 0.00000 0.21008 0.00000 146 2PZ 0.00000 0.00000 0.11458 0.00000 0.06915 147 3S -0.49180 1.02676 0.00000 -0.72614 0.00000 148 3PX 0.37635 -0.34693 0.00000 -0.15275 0.00000 149 3PY -0.30487 -0.13459 0.00000 -0.37191 0.00000 150 3PZ 0.00000 0.00000 -0.63531 0.00000 -0.18591 151 4XX -0.03278 -0.02296 0.00000 0.02805 0.00000 152 4YY 0.00127 -0.01088 0.00000 0.02440 0.00000 153 4ZZ 0.01676 -0.02054 0.00000 0.00357 0.00000 154 4XY -0.02764 -0.04210 0.00000 -0.07535 0.00000 155 4XZ 0.00000 0.00000 -0.04966 0.00000 -0.01421 156 4YZ 0.00000 0.00000 -0.02656 0.00000 0.00672 157 14 O 1S 0.00637 -0.00621 0.00000 -0.00576 0.00000 158 2S 0.06966 -0.06398 0.00000 -0.05042 0.00000 159 2PX 0.10584 -0.05051 0.00000 -0.16574 0.00000 160 2PY 0.09731 -0.03495 0.00000 -0.36739 0.00000 161 2PZ 0.00000 0.00000 -0.91176 0.00000 -0.20845 162 3S -0.29000 0.08435 0.00000 0.27819 0.00000 163 3PX -0.10298 0.02556 0.00000 0.17985 0.00000 164 3PY -0.01327 0.15464 0.00000 0.63122 0.00000 165 3PZ 0.00000 0.00000 1.23611 0.00000 0.29850 166 4XX 0.03556 -0.06389 0.00000 -0.02240 0.00000 167 4YY 0.01779 -0.03579 0.00000 -0.02506 0.00000 168 4ZZ 0.04380 0.02485 0.00000 -0.03025 0.00000 169 4XY 0.01419 0.02518 0.00000 0.04974 0.00000 170 4XZ 0.00000 0.00000 0.03634 0.00000 0.00971 171 4YZ 0.00000 0.00000 -0.02084 0.00000 -0.00125 172 15 H 1S 0.23775 0.14277 0.00000 -0.01641 0.00000 173 2S 0.19517 -0.45075 0.00000 0.36807 0.00000 174 16 H 1S -0.13184 -0.36878 0.00000 0.15099 0.00000 175 2S 0.00022 0.84694 0.00000 -0.07000 0.00000 176 17 H 1S 0.18831 -0.24706 0.00000 -0.05501 0.00000 177 2S -0.63004 -0.20604 0.00000 0.40846 0.00000 178 18 H 1S 0.17427 0.20798 -0.00735 -0.05515 0.12924 179 2S -0.06473 -0.33430 -0.04626 0.08187 0.12397 180 19 H 1S 0.17427 0.20798 0.00735 -0.05515 -0.12924 181 2S -0.06473 -0.33430 0.04626 0.08187 -0.12397 101 102 103 104 105 V V V V V Eigenvalues -- 1.13209 1.14800 1.16742 1.24100 1.26968 1 1 C 1S 0.00624 -0.01476 -0.00916 -0.01764 -0.01368 2 2S 0.17308 -0.06221 -0.18848 -0.30079 -0.17181 3 2PX -0.23252 0.04309 0.05179 -0.02912 -0.20701 4 2PY -0.07196 0.00804 0.05549 0.06052 0.01473 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.44276 0.11475 0.32407 0.55936 0.30080 7 3PX 0.59997 0.50582 0.01678 0.04423 0.49736 8 3PY 0.11211 0.17774 0.04130 0.03770 0.01586 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.02996 0.08907 -0.00475 -0.02903 0.03423 11 4YY 0.02633 0.04361 0.00713 -0.03733 -0.01706 12 4ZZ -0.02109 -0.16003 -0.03791 0.01063 -0.04637 13 4XY -0.05160 0.10628 0.04940 0.02575 -0.01001 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 O 1S -0.00677 -0.00532 0.00931 0.00645 -0.00076 17 2S -0.29730 -0.10602 0.02112 0.06658 -0.18846 18 2PX -0.00451 0.51123 0.01334 -0.11022 0.01191 19 2PY 0.11856 0.10080 0.02764 -0.13424 -0.03379 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.66293 0.57133 -0.52691 -0.58064 0.58120 22 3PX -0.10015 -0.87402 -0.15672 0.07104 -0.04979 23 3PY -0.56294 -0.29191 0.33467 0.47002 -0.41867 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.11380 0.02913 -0.00478 -0.00434 0.01066 26 4YY -0.05312 -0.08050 -0.02252 -0.02027 -0.04647 27 4ZZ -0.10149 -0.10015 0.04727 0.09941 -0.07850 28 4XY 0.02904 -0.01102 -0.04222 -0.03867 0.02496 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00511 -0.01001 0.02011 0.00756 0.01945 32 2S 0.18383 -0.22790 0.37815 0.30356 0.08229 33 2PX 0.04196 -0.24516 0.16310 0.17435 -0.23600 34 2PY -0.23556 -0.01144 0.20588 0.04388 -0.18879 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 1.39742 2.49800 -1.41627 -0.03107 -2.25504 37 3PX 1.32676 2.02385 -1.92192 -1.35349 1.20104 38 3PY 3.21808 1.02301 -2.27235 -1.68105 4.19191 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.03123 0.10536 0.06414 0.01728 0.03644 41 4YY 0.07867 -0.05219 -0.01275 0.02272 -0.04615 42 4ZZ -0.06501 -0.01005 -0.00488 -0.00123 0.00056 43 4XY 0.01860 -0.00382 0.03160 0.04887 -0.01357 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00081 0.01071 -0.00984 -0.00625 -0.00049 47 2S -0.27185 -0.08821 -0.19693 0.06722 -0.07320 48 2PX -0.34652 -0.22815 -0.05390 -0.09210 -0.27245 49 2PY -0.01302 -0.09436 -0.42976 -0.16500 0.16709 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.67662 -0.75217 2.35980 0.96161 -0.95332 52 3PX 3.70753 1.66208 -1.63960 -0.74286 2.95734 53 3PY 1.68782 2.02932 0.34076 0.09360 -1.05751 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.01561 0.00517 0.00373 -0.00475 -0.07411 56 4YY -0.02475 -0.02810 -0.02699 -0.02437 0.08724 57 4ZZ -0.01621 -0.01325 -0.00479 0.01954 -0.00040 58 4XY -0.00228 -0.04575 0.07881 0.06688 -0.05044 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.02076 0.00140 -0.02134 -0.02647 -0.01853 62 2S 0.35328 0.46345 -0.38364 -0.44387 -0.54845 63 2PX 0.14439 -0.30089 -0.10772 -0.00369 -0.12467 64 2PY 0.41257 -0.04338 -0.19411 -0.17918 0.08531 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -2.31489 0.02571 1.50948 3.53924 1.46810 67 3PX 0.02747 0.89076 0.19594 0.44172 2.12858 68 3PY -3.14394 -1.35619 1.77850 0.29495 -0.88342 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.01252 0.04447 -0.04201 -0.03793 -0.10109 71 4YY 0.05744 0.06493 -0.02280 0.00228 0.03714 72 4ZZ -0.01246 -0.03849 0.02047 0.00704 0.01196 73 4XY 0.03348 0.01795 -0.02779 0.00103 0.03056 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00933 -0.00504 0.00483 -0.00339 0.01437 77 2S 0.28458 -0.21705 0.41408 -0.31913 0.58057 78 2PX 0.43111 -0.05471 0.09547 0.06187 -0.28439 79 2PY 0.16825 0.02131 -0.01391 0.23225 0.18757 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -2.10686 -0.09606 -0.09023 0.79734 -0.64523 82 3PX -0.82923 0.77968 -1.40785 0.25670 0.33791 83 3PY -1.22301 -1.47057 0.21845 -2.00409 -2.06561 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.07032 -0.05315 0.03443 -0.01118 0.03901 86 4YY -0.01295 0.00019 0.03153 -0.02007 0.03574 87 4ZZ -0.01660 -0.00520 0.01236 0.00168 -0.02555 88 4XY -0.02219 0.01466 -0.04048 -0.01413 0.03762 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00774 0.00291 -0.00447 0.01771 -0.01959 92 2S -0.15404 0.33697 -0.41779 0.43298 -0.24608 93 2PX 0.03063 -0.08534 0.08231 0.22711 0.12573 94 2PY -0.00752 0.05526 -0.23470 -0.05117 0.24039 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 1.31476 -0.04044 -1.02128 -3.29253 2.48807 97 3PX -0.83356 -1.17770 0.32542 -0.67668 -2.76309 98 3PY 0.14870 0.73327 -0.19847 0.79875 -1.34317 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.01744 -0.00492 -0.06720 -0.06615 0.03367 101 4YY 0.00008 0.08495 -0.06333 0.10907 -0.09454 102 4ZZ -0.03386 -0.02346 0.06089 0.01093 0.01572 103 4XY -0.06425 -0.02105 0.00749 -0.03971 0.04468 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00993 -0.00215 -0.00506 -0.01111 -0.00617 107 2S 0.33684 -0.27432 -0.16728 -0.37585 -0.06630 108 2PX 0.16885 -0.18301 -0.02142 -0.15380 0.17730 109 2PY -0.00825 -0.16438 -0.14029 0.04141 -0.16959 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.10138 -0.33068 0.12481 0.01157 1.52942 112 3PX -2.10924 -1.26013 1.66365 1.63402 -3.06694 113 3PY 0.84152 0.24036 -0.08567 -1.14207 3.51289 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.02815 0.00098 -0.01977 -0.05608 -0.01594 116 4YY 0.07241 -0.05739 0.00383 -0.02888 0.05358 117 4ZZ -0.05852 0.02162 0.02904 0.03806 -0.00098 118 4XY -0.03382 0.03188 0.07628 0.03345 0.04260 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S -0.00337 0.01352 -0.00495 0.00623 -0.00510 122 2S -0.25332 -0.13553 0.03884 0.20297 -0.02833 123 2PX -0.18009 0.08013 0.29727 0.04589 0.45221 124 2PY 0.00937 0.04834 0.17175 -0.06642 -0.10533 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.15975 -0.06567 0.44329 -0.34692 0.11474 127 3PX 0.24712 -0.12167 -0.48481 -0.26919 -0.63960 128 3PY -0.17560 -0.31739 -0.12304 0.28821 -0.20136 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.09307 -0.01458 0.04083 0.09645 -0.00862 131 4YY -0.06715 -0.00674 0.00470 -0.01414 -0.03576 132 4ZZ -0.07296 -0.05900 -0.03944 0.10551 -0.00293 133 4XY -0.03699 -0.02317 0.03289 0.02918 0.04523 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.08647 0.34781 -0.02050 -0.14970 -0.03242 137 2S -0.25351 -0.51422 -0.21642 0.22638 -0.57226 138 11 H 1S 0.01004 0.34969 -0.05811 0.43229 -0.35302 139 2S -0.09362 0.29046 0.04552 0.66360 -0.47879 140 12 H 1S 0.10438 -0.35160 0.24511 -0.08156 -0.03704 141 2S 0.45632 -0.48032 0.77550 -0.74198 -0.37097 142 13 C 1S -0.00955 0.00037 0.01294 0.01803 0.01661 143 2S -0.25291 0.25588 0.36121 0.34606 0.23489 144 2PX -0.21788 -0.09123 -0.10093 -0.14747 -0.01340 145 2PY 0.14154 0.01508 0.32830 -0.09134 -0.01432 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 1.89702 -0.50199 -2.28422 -1.25919 -1.23878 148 3PX -0.04044 -0.11550 1.17951 1.20943 0.43821 149 3PY -1.19139 0.18075 -1.30220 0.97916 0.93004 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX -0.00776 0.02275 -0.07737 0.05442 0.04482 152 4YY 0.06860 0.03638 0.10871 -0.02057 -0.02405 153 4ZZ -0.03424 -0.02469 0.01055 0.00206 -0.00679 154 4XY 0.08589 0.00506 -0.09592 0.04588 0.00082 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00358 -0.00734 0.00597 0.00775 0.00377 158 2S -0.09427 -0.17594 -0.02667 0.06721 0.03045 159 2PX 0.23896 0.04440 0.09534 0.06587 0.00866 160 2PY 0.17531 -0.05019 -0.23449 0.59966 0.18019 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S -0.29421 0.52051 -0.26631 -0.41986 -0.01043 163 3PX -0.29033 -0.13975 -0.13096 -0.06937 -0.00488 164 3PY -0.03919 0.06767 0.61335 -1.09324 -0.39003 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -0.09273 -0.05194 0.02066 -0.00776 0.01937 167 4YY -0.00907 -0.02788 -0.01073 0.03561 0.03465 168 4ZZ 0.07047 -0.07453 0.01488 0.02681 -0.02830 169 4XY -0.00490 0.01368 0.05781 -0.07212 -0.01043 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.26341 -0.08563 0.38862 0.05527 0.00166 173 2S 0.13197 0.05953 1.03862 -0.13039 -0.20871 174 16 H 1S -0.06321 -0.15119 -0.13141 -0.14735 0.48000 175 2S -0.52149 -0.96559 -0.73592 -0.05118 0.56163 176 17 H 1S -0.00939 0.18778 0.05587 -0.02841 -0.06191 177 2S 0.45778 -0.01820 -0.12113 -0.06170 0.23897 178 18 H 1S -0.07140 -0.20663 -0.04309 -0.03959 -0.14172 179 2S 0.07465 0.09397 -0.05876 -0.16082 -0.02803 180 19 H 1S -0.07140 -0.20663 -0.04309 -0.03959 -0.14172 181 2S 0.07465 0.09397 -0.05876 -0.16082 -0.02803 106 107 108 109 110 V V V V V Eigenvalues -- 1.27635 1.30726 1.33109 1.36034 1.38457 1 1 C 1S 0.00000 -0.08451 0.01209 0.00000 -0.01160 2 2S 0.00000 -1.10328 0.12226 0.00000 -0.10199 3 2PX 0.00000 -0.20683 -0.06330 0.00000 -0.04416 4 2PY 0.00000 0.06461 -0.11787 0.00000 -0.08960 5 2PZ -0.01918 0.00000 0.00000 -0.03411 0.00000 6 3S 0.00000 3.03343 0.12566 0.00000 0.65800 7 3PX 0.00000 0.61117 -0.07791 0.00000 0.31336 8 3PY 0.00000 -0.48557 -0.18492 0.00000 -0.17047 9 3PZ -0.06650 0.00000 0.00000 -0.17992 0.00000 10 4XX 0.00000 -0.05637 -0.00152 0.00000 -0.03796 11 4YY 0.00000 -0.03812 0.00036 0.00000 0.03719 12 4ZZ 0.00000 -0.04584 0.05752 0.00000 0.00794 13 4XY 0.00000 -0.04713 -0.18663 0.00000 -0.09487 14 4XZ 0.08190 0.00000 0.00000 0.07933 0.00000 15 4YZ -0.01678 0.00000 0.00000 -0.08912 0.00000 16 2 O 1S 0.00000 -0.00372 -0.00808 0.00000 -0.00912 17 2S 0.00000 0.03412 -0.16757 0.00000 -0.44398 18 2PX 0.00000 -0.34622 -0.10978 0.00000 -0.20069 19 2PY 0.00000 -0.10034 0.24123 0.00000 0.31297 20 2PZ -0.08766 0.00000 0.00000 -0.10122 0.00000 21 3S 0.00000 0.05772 0.63664 0.00000 0.59447 22 3PX 0.00000 1.16887 0.51172 0.00000 0.61125 23 3PY 0.00000 -0.20191 -0.89659 0.00000 -0.61992 24 3PZ 0.13626 0.00000 0.00000 0.24908 0.00000 25 4XX 0.00000 0.02291 -0.06151 0.00000 -0.19533 26 4YY 0.00000 -0.04431 0.04447 0.00000 -0.06557 27 4ZZ 0.00000 0.07638 -0.12085 0.00000 -0.06693 28 4XY 0.00000 -0.03444 0.09007 0.00000 0.02965 29 4XZ 0.02393 0.00000 0.00000 -0.17355 0.00000 30 4YZ 0.08265 0.00000 0.00000 0.05454 0.00000 31 3 C 1S 0.00000 -0.00831 0.01353 0.00000 0.01700 32 2S 0.00000 -0.15835 0.26861 0.00000 0.59806 33 2PX 0.00000 -0.16700 -0.04823 0.00000 0.18364 34 2PY 0.00000 0.25571 -0.11926 0.00000 0.25093 35 2PZ 0.01633 0.00000 0.00000 0.04101 0.00000 36 3S 0.00000 -0.48904 -3.39377 0.00000 -1.38763 37 3PX 0.00000 1.43604 0.42620 0.00000 -1.30014 38 3PY 0.00000 -1.61163 2.85448 0.00000 -2.15757 39 3PZ -0.08507 0.00000 0.00000 -0.10077 0.00000 40 4XX 0.00000 -0.06572 -0.06212 0.00000 -0.04566 41 4YY 0.00000 0.01067 0.00543 0.00000 0.10095 42 4ZZ 0.00000 -0.01495 0.00854 0.00000 -0.04559 43 4XY 0.00000 0.08347 0.02992 0.00000 -0.02156 44 4XZ 0.05756 0.00000 0.00000 0.24958 0.00000 45 4YZ 0.36556 0.00000 0.00000 -0.09760 0.00000 46 4 C 1S 0.00000 0.01297 -0.00337 0.00000 -0.03785 47 2S 0.00000 0.12298 0.12919 0.00000 -0.66516 48 2PX 0.00000 -0.31514 0.05364 0.00000 -0.05222 49 2PY 0.00000 0.11770 -0.07366 0.00000 0.12630 50 2PZ -0.01037 0.00000 0.00000 -0.06302 0.00000 51 3S 0.00000 -1.52129 0.92998 0.00000 4.54420 52 3PX 0.00000 -0.77799 1.55685 0.00000 0.11245 53 3PY 0.00000 0.40186 -0.31576 0.00000 0.07520 54 3PZ 0.03980 0.00000 0.00000 0.03274 0.00000 55 4XX 0.00000 0.01700 0.05153 0.00000 0.04524 56 4YY 0.00000 0.05370 0.00544 0.00000 -0.07163 57 4ZZ 0.00000 -0.05428 -0.03493 0.00000 -0.01210 58 4XY 0.00000 0.03952 -0.01667 0.00000 0.02753 59 4XZ -0.31025 0.00000 0.00000 0.09835 0.00000 60 4YZ -0.04449 0.00000 0.00000 -0.24850 0.00000 61 5 C 1S 0.00000 0.00515 -0.02731 0.00000 0.01810 62 2S 0.00000 0.12391 -0.65719 0.00000 0.39042 63 2PX 0.00000 0.09886 -0.35899 0.00000 0.01002 64 2PY 0.00000 -0.10000 -0.01383 0.00000 0.35091 65 2PZ 0.00806 0.00000 0.00000 0.00392 0.00000 66 3S 0.00000 -0.29274 3.04777 0.00000 -1.38738 67 3PX 0.00000 -1.90769 3.86950 0.00000 -0.30086 68 3PY 0.00000 1.48161 -1.18372 0.00000 -4.30203 69 3PZ -0.04108 0.00000 0.00000 -0.05366 0.00000 70 4XX 0.00000 0.01642 -0.01835 0.00000 0.02065 71 4YY 0.00000 0.05329 0.00482 0.00000 0.04011 72 4ZZ 0.00000 -0.05883 -0.03045 0.00000 -0.04790 73 4XY 0.00000 0.02024 -0.00028 0.00000 0.00410 74 4XZ 0.22729 0.00000 0.00000 -0.29932 0.00000 75 4YZ -0.19954 0.00000 0.00000 -0.29764 0.00000 76 6 C 1S 0.00000 -0.00568 0.03074 0.00000 0.02462 77 2S 0.00000 0.03639 0.58480 0.00000 0.31936 78 2PX 0.00000 -0.11681 -0.16193 0.00000 -0.10050 79 2PY 0.00000 -0.02155 -0.04822 0.00000 -0.12109 80 2PZ -0.00098 0.00000 0.00000 -0.05283 0.00000 81 3S 0.00000 1.64692 -3.01090 0.00000 -3.55857 82 3PX 0.00000 0.92783 -0.19172 0.00000 2.17752 83 3PY 0.00000 1.08336 -1.76799 0.00000 -0.90759 84 3PZ 0.04237 0.00000 0.00000 0.01291 0.00000 85 4XX 0.00000 -0.02346 0.11695 0.00000 0.03861 86 4YY 0.00000 0.07652 -0.02931 0.00000 0.00623 87 4ZZ 0.00000 -0.05924 -0.04935 0.00000 -0.04979 88 4XY 0.00000 0.01405 -0.03377 0.00000 0.06973 89 4XZ 0.10192 0.00000 0.00000 -0.16187 0.00000 90 4YZ 0.26989 0.00000 0.00000 0.16399 0.00000 91 7 C 1S 0.00000 0.01208 -0.00482 0.00000 0.01125 92 2S 0.00000 0.28209 -0.16697 0.00000 0.01631 93 2PX 0.00000 -0.03362 -0.11184 0.00000 0.19442 94 2PY 0.00000 0.09428 -0.16041 0.00000 0.00381 95 2PZ -0.00079 0.00000 0.00000 -0.02199 0.00000 96 3S 0.00000 -0.07374 0.47781 0.00000 -0.86002 97 3PX 0.00000 0.41777 -0.49978 0.00000 0.89804 98 3PY 0.00000 -0.85061 -0.12259 0.00000 0.76463 99 3PZ -0.06626 0.00000 0.00000 0.03239 0.00000 100 4XX 0.00000 0.07566 -0.02410 0.00000 -0.03729 101 4YY 0.00000 0.01042 0.02942 0.00000 0.09984 102 4ZZ 0.00000 -0.06533 -0.01712 0.00000 -0.07037 103 4XY 0.00000 0.01860 0.04551 0.00000 0.06051 104 4XZ -0.30563 0.00000 0.00000 -0.11613 0.00000 105 4YZ -0.06545 0.00000 0.00000 0.12336 0.00000 106 8 C 1S 0.00000 -0.00692 -0.03865 0.00000 -0.00131 107 2S 0.00000 -0.23499 -0.61665 0.00000 -0.22497 108 2PX 0.00000 -0.06054 -0.13415 0.00000 -0.24381 109 2PY 0.00000 -0.11291 -0.22313 0.00000 0.15499 110 2PZ -0.02463 0.00000 0.00000 0.04234 0.00000 111 3S 0.00000 -0.78790 3.11548 0.00000 0.42862 112 3PX 0.00000 0.81808 -0.57993 0.00000 2.36007 113 3PY 0.00000 0.53446 3.22797 0.00000 -1.64671 114 3PZ 0.11724 0.00000 0.00000 -0.13278 0.00000 115 4XX 0.00000 0.05989 -0.02742 0.00000 0.01097 116 4YY 0.00000 -0.11570 -0.02630 0.00000 0.06817 117 4ZZ 0.00000 -0.00948 0.01726 0.00000 -0.07000 118 4XY 0.00000 -0.07396 -0.07014 0.00000 0.06136 119 4XZ 0.21966 0.00000 0.00000 0.20769 0.00000 120 4YZ -0.30687 0.00000 0.00000 0.17274 0.00000 121 9 O 1S 0.00000 -0.01309 -0.00406 0.00000 -0.01964 122 2S 0.00000 -0.02487 -0.05418 0.00000 -0.10672 123 2PX 0.00000 -0.26669 -0.29203 0.00000 0.24456 124 2PY 0.00000 0.05451 0.34971 0.00000 0.01503 125 2PZ 0.02929 0.00000 0.00000 -0.03144 0.00000 126 3S 0.00000 0.46996 0.38283 0.00000 0.67426 127 3PX 0.00000 0.85296 1.01937 0.00000 -0.90911 128 3PY 0.00000 0.06162 -0.76782 0.00000 0.35013 129 3PZ -0.07214 0.00000 0.00000 0.15559 0.00000 130 4XX 0.00000 -0.05277 -0.05018 0.00000 -0.01756 131 4YY 0.00000 0.07638 0.11625 0.00000 -0.08285 132 4ZZ 0.00000 -0.06002 -0.13904 0.00000 -0.05193 133 4XY 0.00000 -0.03106 -0.07001 0.00000 0.07725 134 4XZ 0.09135 0.00000 0.00000 -0.14692 0.00000 135 4YZ -0.04506 0.00000 0.00000 -0.11637 0.00000 136 10 H 1S 0.00000 -0.01006 0.38842 0.00000 -0.23981 137 2S 0.00000 0.67538 0.16669 0.00000 -0.51545 138 11 H 1S 0.00000 -0.17825 0.00288 0.00000 0.10706 139 2S 0.00000 -0.34026 -0.06375 0.00000 0.19634 140 12 H 1S 0.00000 -0.32682 0.20225 0.00000 -0.38828 141 2S 0.00000 -0.31280 0.01587 0.00000 -0.55836 142 13 C 1S 0.00000 -0.00638 0.02391 0.00000 -0.02561 143 2S 0.00000 0.13964 0.25641 0.00000 -0.24791 144 2PX 0.00000 0.02519 -0.04654 0.00000 -0.06785 145 2PY 0.00000 -0.05569 0.06159 0.00000 -0.10603 146 2PZ -0.01609 0.00000 0.00000 0.00637 0.00000 147 3S 0.00000 -0.35647 -2.31632 0.00000 2.79460 148 3PX 0.00000 0.24504 0.12447 0.00000 -1.97220 149 3PY 0.00000 -0.58436 1.95186 0.00000 0.03029 150 3PZ 0.04826 0.00000 0.00000 0.12798 0.00000 151 4XX 0.00000 -0.04431 0.03786 0.00000 0.04606 152 4YY 0.00000 0.08860 -0.02083 0.00000 -0.04472 153 4ZZ 0.00000 -0.04631 -0.02644 0.00000 -0.01227 154 4XY 0.00000 -0.00159 -0.02455 0.00000 0.05378 155 4XZ 0.02721 0.00000 0.00000 0.24395 0.00000 156 4YZ -0.06192 0.00000 0.00000 0.30162 0.00000 157 14 O 1S 0.00000 -0.00435 -0.01047 0.00000 -0.01432 158 2S 0.00000 -0.21399 0.00487 0.00000 -0.05350 159 2PX 0.00000 0.16003 -0.13619 0.00000 -0.13798 160 2PY 0.00000 -0.15877 0.18447 0.00000 -0.13805 161 2PZ 0.04454 0.00000 0.00000 -0.01464 0.00000 162 3S 0.00000 0.32890 0.59700 0.00000 0.65804 163 3PX 0.00000 -0.27181 -0.02355 0.00000 0.12821 164 3PY 0.00000 0.30469 -0.46351 0.00000 0.24681 165 3PZ -0.08348 0.00000 0.00000 -0.10736 0.00000 166 4XX 0.00000 -0.03447 0.00870 0.00000 -0.03443 167 4YY 0.00000 -0.04041 0.06711 0.00000 -0.01527 168 4ZZ 0.00000 -0.06525 -0.12071 0.00000 -0.04467 169 4XY 0.00000 0.02938 -0.00690 0.00000 0.01926 170 4XZ -0.01673 0.00000 0.00000 -0.07471 0.00000 171 4YZ -0.01255 0.00000 0.00000 0.13059 0.00000 172 15 H 1S 0.00000 0.17946 -0.23595 0.00000 -0.36471 173 2S 0.00000 0.21825 -0.46126 0.00000 -0.34600 174 16 H 1S 0.00000 -0.07919 0.00917 0.00000 -0.30287 175 2S 0.00000 -0.14650 0.25775 0.00000 -0.50312 176 17 H 1S 0.00000 -0.25849 -0.09566 0.00000 0.00106 177 2S 0.00000 -0.10915 0.02742 0.00000 0.09383 178 18 H 1S 0.05549 -0.36604 0.04569 0.05512 -0.05655 179 2S -0.04274 -0.37160 0.01659 0.07873 -0.07032 180 19 H 1S -0.05549 -0.36604 0.04569 -0.05512 -0.05655 181 2S 0.04274 -0.37160 0.01659 -0.07873 -0.07032 111 112 113 114 115 V V V V V Eigenvalues -- 1.39462 1.40045 1.44519 1.46604 1.47893 1 1 C 1S 0.00000 0.03540 0.00000 -0.04626 0.00000 2 2S 0.00000 0.46533 0.00000 -0.53245 0.00000 3 2PX 0.00000 0.02511 0.00000 -0.07204 0.00000 4 2PY 0.00000 -0.06905 0.00000 0.03773 0.00000 5 2PZ -0.07103 0.00000 0.08874 0.00000 -0.02619 6 3S 0.00000 -1.07556 0.00000 1.37405 0.00000 7 3PX 0.00000 -0.32848 0.00000 0.64367 0.00000 8 3PY 0.00000 0.06461 0.00000 -0.16481 0.00000 9 3PZ -0.16822 0.00000 0.06656 0.00000 0.05254 10 4XX 0.00000 0.00178 0.00000 -0.04611 0.00000 11 4YY 0.00000 -0.03501 0.00000 0.04688 0.00000 12 4ZZ 0.00000 0.10445 0.00000 -0.07217 0.00000 13 4XY 0.00000 -0.14496 0.00000 0.11682 0.00000 14 4XZ 0.13110 0.00000 -0.20298 0.00000 0.14346 15 4YZ -0.13320 0.00000 0.18822 0.00000 -0.08578 16 2 O 1S 0.00000 -0.00709 0.00000 -0.00295 0.00000 17 2S 0.00000 -0.29200 0.00000 -0.04939 0.00000 18 2PX 0.00000 -0.07460 0.00000 -0.11450 0.00000 19 2PY 0.00000 0.15052 0.00000 -0.05279 0.00000 20 2PZ -0.07572 0.00000 0.01505 0.00000 -0.00245 21 3S 0.00000 0.57970 0.00000 -0.01808 0.00000 22 3PX 0.00000 0.08841 0.00000 0.42566 0.00000 23 3PY 0.00000 -0.22563 0.00000 0.07864 0.00000 24 3PZ 0.26007 0.00000 -0.06908 0.00000 -0.10909 25 4XX 0.00000 -0.11491 0.00000 -0.02722 0.00000 26 4YY 0.00000 -0.00749 0.00000 -0.09174 0.00000 27 4ZZ 0.00000 -0.08334 0.00000 0.09075 0.00000 28 4XY 0.00000 0.11038 0.00000 -0.10368 0.00000 29 4XZ -0.29456 0.00000 0.16477 0.00000 0.17878 30 4YZ 0.09817 0.00000 -0.22810 0.00000 0.18128 31 3 C 1S 0.00000 0.01275 0.00000 -0.01636 0.00000 32 2S 0.00000 0.17974 0.00000 -0.15521 0.00000 33 2PX 0.00000 -0.04619 0.00000 -0.11691 0.00000 34 2PY 0.00000 -0.22177 0.00000 -0.01816 0.00000 35 2PZ 0.01399 0.00000 -0.05024 0.00000 0.01458 36 3S 0.00000 -2.43085 0.00000 1.04187 0.00000 37 3PX 0.00000 -1.29264 0.00000 0.23968 0.00000 38 3PY 0.00000 -0.09973 0.00000 -2.42690 0.00000 39 3PZ -0.16623 0.00000 0.12125 0.00000 0.11930 40 4XX 0.00000 -0.03548 0.00000 -0.03785 0.00000 41 4YY 0.00000 0.01739 0.00000 0.00607 0.00000 42 4ZZ 0.00000 0.02266 0.00000 0.01937 0.00000 43 4XY 0.00000 -0.05021 0.00000 -0.01866 0.00000 44 4XZ 0.37733 0.00000 -0.25138 0.00000 -0.07511 45 4YZ -0.10604 0.00000 -0.17100 0.00000 0.26410 46 4 C 1S 0.00000 -0.00353 0.00000 -0.04010 0.00000 47 2S 0.00000 -0.26110 0.00000 -0.61271 0.00000 48 2PX 0.00000 -0.05879 0.00000 0.01835 0.00000 49 2PY 0.00000 0.07794 0.00000 0.09817 0.00000 50 2PZ -0.01097 0.00000 0.09840 0.00000 -0.03838 51 3S 0.00000 -1.04079 0.00000 5.66236 0.00000 52 3PX 0.00000 -2.11553 0.00000 1.09477 0.00000 53 3PY 0.00000 -3.04590 0.00000 -2.18929 0.00000 54 3PZ 0.10287 0.00000 -0.01142 0.00000 -0.15722 55 4XX 0.00000 -0.10067 0.00000 0.01554 0.00000 56 4YY 0.00000 0.06904 0.00000 -0.01176 0.00000 57 4ZZ 0.00000 0.02612 0.00000 -0.01143 0.00000 58 4XY 0.00000 -0.00997 0.00000 -0.04441 0.00000 59 4XZ -0.15980 0.00000 0.08318 0.00000 0.18240 60 4YZ -0.02002 0.00000 0.29607 0.00000 -0.14321 61 5 C 1S 0.00000 0.00429 0.00000 0.01316 0.00000 62 2S 0.00000 0.16071 0.00000 0.29256 0.00000 63 2PX 0.00000 0.26515 0.00000 -0.54658 0.00000 64 2PY 0.00000 -0.54623 0.00000 -0.16639 0.00000 65 2PZ 0.05688 0.00000 0.00031 0.00000 0.00427 66 3S 0.00000 -0.52020 0.00000 -0.73137 0.00000 67 3PX 0.00000 -2.20038 0.00000 5.67514 0.00000 68 3PY 0.00000 5.33671 0.00000 0.49945 0.00000 69 3PZ -0.10828 0.00000 -0.08189 0.00000 0.02796 70 4XX 0.00000 -0.04045 0.00000 0.00730 0.00000 71 4YY 0.00000 0.03799 0.00000 0.07222 0.00000 72 4ZZ 0.00000 0.01359 0.00000 -0.07773 0.00000 73 4XY 0.00000 -0.02698 0.00000 -0.00335 0.00000 74 4XZ 0.27726 0.00000 0.08377 0.00000 -0.23981 75 4YZ 0.20438 0.00000 0.01731 0.00000 0.31923 76 6 C 1S 0.00000 -0.01370 0.00000 0.01672 0.00000 77 2S 0.00000 0.01235 0.00000 0.25349 0.00000 78 2PX 0.00000 -0.11045 0.00000 0.00216 0.00000 79 2PY 0.00000 0.19588 0.00000 0.14608 0.00000 80 2PZ 0.05002 0.00000 0.03052 0.00000 0.03103 81 3S 0.00000 2.84094 0.00000 -2.24806 0.00000 82 3PX 0.00000 1.53537 0.00000 -0.74282 0.00000 83 3PY 0.00000 1.86681 0.00000 -1.32136 0.00000 84 3PZ -0.01666 0.00000 0.01373 0.00000 0.09212 85 4XX 0.00000 -0.13025 0.00000 0.05100 0.00000 86 4YY 0.00000 0.11168 0.00000 0.01284 0.00000 87 4ZZ 0.00000 0.02389 0.00000 -0.05582 0.00000 88 4XY 0.00000 -0.01990 0.00000 -0.09757 0.00000 89 4XZ 0.07870 0.00000 0.08820 0.00000 -0.07496 90 4YZ -0.10821 0.00000 0.13204 0.00000 -0.29987 91 7 C 1S 0.00000 -0.00808 0.00000 -0.02958 0.00000 92 2S 0.00000 -0.13525 0.00000 -0.83298 0.00000 93 2PX 0.00000 -0.01277 0.00000 -0.06416 0.00000 94 2PY 0.00000 -0.10221 0.00000 -0.29308 0.00000 95 2PZ -0.04183 0.00000 -0.07855 0.00000 -0.11254 96 3S 0.00000 0.52841 0.00000 1.75621 0.00000 97 3PX 0.00000 0.64036 0.00000 -0.67585 0.00000 98 3PY 0.00000 1.89866 0.00000 2.54104 0.00000 99 3PZ 0.01235 0.00000 0.11526 0.00000 -0.11474 100 4XX 0.00000 -0.05468 0.00000 -0.06073 0.00000 101 4YY 0.00000 0.01880 0.00000 0.04763 0.00000 102 4ZZ 0.00000 0.03045 0.00000 -0.00875 0.00000 103 4XY 0.00000 -0.00671 0.00000 -0.05594 0.00000 104 4XZ 0.00978 0.00000 -0.28471 0.00000 -0.12143 105 4YZ 0.09531 0.00000 0.09949 0.00000 0.33343 106 8 C 1S 0.00000 -0.00334 0.00000 0.04045 0.00000 107 2S 0.00000 -0.09314 0.00000 0.76804 0.00000 108 2PX 0.00000 -0.20711 0.00000 0.00404 0.00000 109 2PY 0.00000 0.14986 0.00000 0.17424 0.00000 110 2PZ -0.01410 0.00000 0.04217 0.00000 0.00754 111 3S 0.00000 0.81079 0.00000 -5.35244 0.00000 112 3PX 0.00000 0.45571 0.00000 -0.29650 0.00000 113 3PY 0.00000 -0.87877 0.00000 -2.27670 0.00000 114 3PZ 0.06022 0.00000 -0.19001 0.00000 0.04250 115 4XX 0.00000 -0.02632 0.00000 0.01657 0.00000 116 4YY 0.00000 0.02898 0.00000 0.00724 0.00000 117 4ZZ 0.00000 0.01456 0.00000 -0.02737 0.00000 118 4XY 0.00000 0.01292 0.00000 0.01410 0.00000 119 4XZ 0.17296 0.00000 0.36338 0.00000 0.30783 120 4YZ 0.27587 0.00000 0.19240 0.00000 -0.19754 121 9 O 1S 0.00000 0.00575 0.00000 -0.02102 0.00000 122 2S 0.00000 -0.01926 0.00000 -0.44046 0.00000 123 2PX 0.00000 -0.04249 0.00000 -0.13581 0.00000 124 2PY 0.00000 0.05947 0.00000 -0.19601 0.00000 125 2PZ 0.02241 0.00000 0.02908 0.00000 -0.00862 126 3S 0.00000 -0.17968 0.00000 0.93330 0.00000 127 3PX 0.00000 -0.13572 0.00000 0.12025 0.00000 128 3PY 0.00000 -0.09168 0.00000 0.65435 0.00000 129 3PZ 0.05236 0.00000 0.12461 0.00000 0.03056 130 4XX 0.00000 -0.00359 0.00000 -0.17489 0.00000 131 4YY 0.00000 -0.01452 0.00000 -0.13933 0.00000 132 4ZZ 0.00000 0.01054 0.00000 -0.00807 0.00000 133 4XY 0.00000 0.00102 0.00000 0.01735 0.00000 134 4XZ -0.17636 0.00000 -0.24804 0.00000 0.04346 135 4YZ -0.10690 0.00000 -0.23486 0.00000 -0.13028 136 10 H 1S 0.00000 0.07497 0.00000 -0.26316 0.00000 137 2S 0.00000 -0.21242 0.00000 0.05086 0.00000 138 11 H 1S 0.00000 0.43719 0.00000 0.37361 0.00000 139 2S 0.00000 0.64940 0.00000 0.70350 0.00000 140 12 H 1S 0.00000 -0.43977 0.00000 0.19522 0.00000 141 2S 0.00000 -0.51250 0.00000 0.28235 0.00000 142 13 C 1S 0.00000 0.00349 0.00000 0.01385 0.00000 143 2S 0.00000 0.08673 0.00000 -0.09502 0.00000 144 2PX 0.00000 0.20101 0.00000 0.12331 0.00000 145 2PY 0.00000 -0.01356 0.00000 0.22580 0.00000 146 2PZ -0.02722 0.00000 0.00215 0.00000 0.02327 147 3S 0.00000 -1.40657 0.00000 -2.63313 0.00000 148 3PX 0.00000 1.34447 0.00000 -0.14410 0.00000 149 3PY 0.00000 -0.88509 0.00000 1.58385 0.00000 150 3PZ -0.00701 0.00000 0.00862 0.00000 -0.03206 151 4XX 0.00000 -0.05482 0.00000 0.00304 0.00000 152 4YY 0.00000 0.02591 0.00000 0.00813 0.00000 153 4ZZ 0.00000 0.02074 0.00000 -0.05089 0.00000 154 4XY 0.00000 -0.06109 0.00000 -0.04565 0.00000 155 4XZ -0.21879 0.00000 -0.01248 0.00000 -0.16210 156 4YZ -0.24900 0.00000 -0.04001 0.00000 0.07449 157 14 O 1S 0.00000 0.01682 0.00000 -0.01020 0.00000 158 2S 0.00000 0.02899 0.00000 -0.02964 0.00000 159 2PX 0.00000 0.18742 0.00000 -0.10613 0.00000 160 2PY 0.00000 -0.09510 0.00000 0.03396 0.00000 161 2PZ 0.03877 0.00000 0.00107 0.00000 0.02843 162 3S 0.00000 -0.66782 0.00000 0.73080 0.00000 163 3PX 0.00000 -0.08291 0.00000 -0.05227 0.00000 164 3PY 0.00000 0.21003 0.00000 -0.09401 0.00000 165 3PZ 0.03818 0.00000 0.00046 0.00000 0.04497 166 4XX 0.00000 0.06446 0.00000 0.02374 0.00000 167 4YY 0.00000 -0.01136 0.00000 0.10187 0.00000 168 4ZZ 0.00000 0.04107 0.00000 -0.17342 0.00000 169 4XY 0.00000 0.02523 0.00000 0.04577 0.00000 170 4XZ 0.07163 0.00000 0.00172 0.00000 0.09699 171 4YZ -0.10984 0.00000 -0.01250 0.00000 -0.00793 172 15 H 1S 0.00000 0.37527 0.00000 -0.23563 0.00000 173 2S 0.00000 0.52699 0.00000 -0.27215 0.00000 174 16 H 1S 0.00000 0.58813 0.00000 0.22925 0.00000 175 2S 0.00000 1.09084 0.00000 0.20287 0.00000 176 17 H 1S 0.00000 0.01955 0.00000 0.02108 0.00000 177 2S 0.00000 0.06190 0.00000 0.08942 0.00000 178 18 H 1S 0.10717 0.16968 -0.08732 -0.21023 -0.00935 179 2S 0.01909 0.12896 0.00607 -0.17090 -0.01337 180 19 H 1S -0.10717 0.16968 0.08732 -0.21023 0.00935 181 2S -0.01909 0.12896 -0.00607 -0.17090 0.01337 116 117 118 119 120 V V V V V Eigenvalues -- 1.52572 1.53899 1.54490 1.60105 1.65659 1 1 C 1S 0.00000 -0.02505 0.00000 0.00000 0.01581 2 2S 0.00000 -0.23462 0.00000 0.00000 0.19923 3 2PX 0.00000 0.01417 0.00000 0.00000 0.14570 4 2PY 0.00000 -0.19525 0.00000 0.00000 -0.00754 5 2PZ -0.02236 0.00000 -0.15364 -0.01705 0.00000 6 3S 0.00000 1.83504 0.00000 0.00000 -0.30101 7 3PX 0.00000 0.28675 0.00000 0.00000 -0.49272 8 3PY 0.00000 -0.58981 0.00000 0.00000 -0.04899 9 3PZ 0.02557 0.00000 0.30362 0.03949 0.00000 10 4XX 0.00000 -0.01997 0.00000 0.00000 -0.05143 11 4YY 0.00000 0.07597 0.00000 0.00000 0.14930 12 4ZZ 0.00000 -0.03676 0.00000 0.00000 -0.09514 13 4XY 0.00000 -0.19555 0.00000 0.00000 0.16981 14 4XZ 0.06363 0.00000 0.46133 0.05160 0.00000 15 4YZ -0.06925 0.00000 -0.34163 -0.03979 0.00000 16 2 O 1S 0.00000 0.00089 0.00000 0.00000 0.02519 17 2S 0.00000 -0.01197 0.00000 0.00000 0.36275 18 2PX 0.00000 -0.00225 0.00000 0.00000 0.00546 19 2PY 0.00000 0.46035 0.00000 0.00000 0.02274 20 2PZ 0.03853 0.00000 0.05460 0.00867 0.00000 21 3S 0.00000 0.37734 0.00000 0.00000 -1.32857 22 3PX 0.00000 0.65556 0.00000 0.00000 -0.24132 23 3PY 0.00000 -1.62612 0.00000 0.00000 -0.00577 24 3PZ -0.09549 0.00000 -0.30180 -0.03880 0.00000 25 4XX 0.00000 -0.08084 0.00000 0.00000 0.12028 26 4YY 0.00000 0.17252 0.00000 0.00000 0.10518 27 4ZZ 0.00000 -0.08440 0.00000 0.00000 0.01863 28 4XY 0.00000 0.05893 0.00000 0.00000 -0.15957 29 4XZ -0.03559 0.00000 0.22517 0.02948 0.00000 30 4YZ 0.06694 0.00000 0.45658 0.04791 0.00000 31 3 C 1S 0.00000 -0.06206 0.00000 0.00000 0.00664 32 2S 0.00000 -1.01465 0.00000 0.00000 0.10266 33 2PX 0.00000 -0.28576 0.00000 0.00000 0.20059 34 2PY 0.00000 0.09704 0.00000 0.00000 -0.06541 35 2PZ -0.01526 0.00000 0.01540 -0.00992 0.00000 36 3S 0.00000 5.13463 0.00000 0.00000 -0.85755 37 3PX 0.00000 3.49157 0.00000 0.00000 -1.56334 38 3PY 0.00000 -1.26634 0.00000 0.00000 0.55520 39 3PZ 0.17542 0.00000 0.04823 0.00042 0.00000 40 4XX 0.00000 -0.13539 0.00000 0.00000 0.05688 41 4YY 0.00000 0.03348 0.00000 0.00000 0.01395 42 4ZZ 0.00000 0.06468 0.00000 0.00000 -0.09101 43 4XY 0.00000 0.10843 0.00000 0.00000 -0.01310 44 4XZ 0.06838 0.00000 -0.22429 -0.05084 0.00000 45 4YZ -0.10634 0.00000 -0.09766 -0.03271 0.00000 46 4 C 1S 0.00000 0.03960 0.00000 0.00000 0.01056 47 2S 0.00000 0.64638 0.00000 0.00000 0.09958 48 2PX 0.00000 0.14411 0.00000 0.00000 0.18736 49 2PY 0.00000 -0.06610 0.00000 0.00000 0.15045 50 2PZ -0.05408 0.00000 0.09836 0.06673 0.00000 51 3S 0.00000 -4.28450 0.00000 0.00000 -0.28484 52 3PX 0.00000 -0.87108 0.00000 0.00000 -0.84851 53 3PY 0.00000 1.63728 0.00000 0.00000 -0.82238 54 3PZ -0.03876 0.00000 -0.05466 -0.06744 0.00000 55 4XX 0.00000 0.06048 0.00000 0.00000 0.03471 56 4YY 0.00000 -0.00955 0.00000 0.00000 0.05599 57 4ZZ 0.00000 -0.06724 0.00000 0.00000 -0.10593 58 4XY 0.00000 0.00718 0.00000 0.00000 -0.06109 59 4XZ 0.25256 0.00000 0.07092 -0.11505 0.00000 60 4YZ -0.13845 0.00000 0.30040 0.11387 0.00000 61 5 C 1S 0.00000 -0.01049 0.00000 0.00000 -0.03182 62 2S 0.00000 -0.24814 0.00000 0.00000 -0.70205 63 2PX 0.00000 -0.11654 0.00000 0.00000 0.13562 64 2PY 0.00000 -0.17879 0.00000 0.00000 0.03759 65 2PZ -0.04518 0.00000 -0.01910 -0.04826 0.00000 66 3S 0.00000 1.33047 0.00000 0.00000 3.18595 67 3PX 0.00000 0.18977 0.00000 0.00000 -0.36186 68 3PY 0.00000 2.96014 0.00000 0.00000 -1.78969 69 3PZ 0.03812 0.00000 0.01332 0.09373 0.00000 70 4XX 0.00000 0.05373 0.00000 0.00000 0.06260 71 4YY 0.00000 -0.01581 0.00000 0.00000 -0.05952 72 4ZZ 0.00000 -0.04271 0.00000 0.00000 -0.01659 73 4XY 0.00000 -0.01887 0.00000 0.00000 0.00358 74 4XZ -0.14385 0.00000 0.06938 0.06850 0.00000 75 4YZ 0.16104 0.00000 -0.08008 -0.09629 0.00000 76 6 C 1S 0.00000 -0.02969 0.00000 0.00000 0.01690 77 2S 0.00000 -0.57598 0.00000 0.00000 0.40214 78 2PX 0.00000 0.11920 0.00000 0.00000 -0.05428 79 2PY 0.00000 -0.00487 0.00000 0.00000 0.07812 80 2PZ 0.15282 0.00000 -0.01608 -0.06607 0.00000 81 3S 0.00000 3.28050 0.00000 0.00000 -2.98735 82 3PX 0.00000 -2.27893 0.00000 0.00000 1.88670 83 3PY 0.00000 1.13264 0.00000 0.00000 -1.18424 84 3PZ -0.00008 0.00000 -0.01677 0.03070 0.00000 85 4XX 0.00000 0.02739 0.00000 0.00000 0.02182 86 4YY 0.00000 -0.01471 0.00000 0.00000 -0.02238 87 4ZZ 0.00000 -0.02537 0.00000 0.00000 -0.02976 88 4XY 0.00000 -0.05017 0.00000 0.00000 -0.01654 89 4XZ 0.58758 0.00000 -0.01352 -0.10733 0.00000 90 4YZ 0.00377 0.00000 0.11736 0.18444 0.00000 91 7 C 1S 0.00000 0.03103 0.00000 0.00000 -0.01605 92 2S 0.00000 0.52277 0.00000 0.00000 -0.20912 93 2PX 0.00000 -0.06449 0.00000 0.00000 0.15212 94 2PY 0.00000 0.03946 0.00000 0.00000 0.01130 95 2PZ 0.11169 0.00000 0.02393 0.02803 0.00000 96 3S 0.00000 -3.72320 0.00000 0.00000 1.61839 97 3PX 0.00000 1.42409 0.00000 0.00000 -0.50224 98 3PY 0.00000 -1.28514 0.00000 0.00000 1.15062 99 3PZ -0.03881 0.00000 0.01046 0.00749 0.00000 100 4XX 0.00000 0.01059 0.00000 0.00000 -0.01718 101 4YY 0.00000 0.06266 0.00000 0.00000 0.05185 102 4ZZ 0.00000 -0.07054 0.00000 0.00000 -0.02677 103 4XY 0.00000 -0.05140 0.00000 0.00000 0.02455 104 4XZ -0.19090 0.00000 0.00509 0.01443 0.00000 105 4YZ -0.50699 0.00000 -0.02502 0.00166 0.00000 106 8 C 1S 0.00000 0.01497 0.00000 0.00000 -0.00387 107 2S 0.00000 0.24544 0.00000 0.00000 0.02288 108 2PX 0.00000 -0.09670 0.00000 0.00000 -0.02800 109 2PY 0.00000 0.20722 0.00000 0.00000 0.04792 110 2PZ -0.02466 0.00000 -0.04126 -0.00200 0.00000 111 3S 0.00000 -0.70768 0.00000 0.00000 -0.11401 112 3PX 0.00000 1.46235 0.00000 0.00000 -0.16702 113 3PY 0.00000 -3.12464 0.00000 0.00000 0.35934 114 3PZ -0.07101 0.00000 0.06022 -0.00759 0.00000 115 4XX 0.00000 0.09185 0.00000 0.00000 -0.01168 116 4YY 0.00000 -0.01358 0.00000 0.00000 0.03237 117 4ZZ 0.00000 -0.06964 0.00000 0.00000 -0.04019 118 4XY 0.00000 0.00870 0.00000 0.00000 0.01668 119 4XZ 0.03217 0.00000 -0.05298 -0.08430 0.00000 120 4YZ -0.04412 0.00000 0.14651 0.07152 0.00000 121 9 O 1S 0.00000 -0.01457 0.00000 0.00000 0.00127 122 2S 0.00000 -0.09013 0.00000 0.00000 0.05566 123 2PX 0.00000 0.18711 0.00000 0.00000 -0.02190 124 2PY 0.00000 -0.08817 0.00000 0.00000 0.02520 125 2PZ 0.00988 0.00000 0.00400 -0.00465 0.00000 126 3S 0.00000 0.16641 0.00000 0.00000 -0.06735 127 3PX 0.00000 -0.96562 0.00000 0.00000 0.07479 128 3PY 0.00000 0.56972 0.00000 0.00000 -0.09201 129 3PZ 0.00692 0.00000 -0.00123 0.00190 0.00000 130 4XX 0.00000 0.04367 0.00000 0.00000 0.00537 131 4YY 0.00000 -0.18258 0.00000 0.00000 0.06343 132 4ZZ 0.00000 0.01740 0.00000 0.00000 -0.04402 133 4XY 0.00000 0.11085 0.00000 0.00000 -0.00706 134 4XZ -0.01196 0.00000 -0.09138 -0.04660 0.00000 135 4YZ -0.03553 0.00000 -0.00303 0.05974 0.00000 136 10 H 1S 0.00000 -0.21909 0.00000 0.00000 -0.01505 137 2S 0.00000 -0.50645 0.00000 0.00000 0.06497 138 11 H 1S 0.00000 -0.16797 0.00000 0.00000 0.10089 139 2S 0.00000 -0.26266 0.00000 0.00000 0.28796 140 12 H 1S 0.00000 0.33711 0.00000 0.00000 -0.15816 141 2S 0.00000 0.53338 0.00000 0.00000 -0.58408 142 13 C 1S 0.00000 0.01125 0.00000 0.00000 -0.02503 143 2S 0.00000 0.16314 0.00000 0.00000 -0.20147 144 2PX 0.00000 0.02949 0.00000 0.00000 -0.03976 145 2PY 0.00000 0.05703 0.00000 0.00000 -0.09628 146 2PZ 0.05129 0.00000 -0.02892 0.18466 0.00000 147 3S 0.00000 -2.43945 0.00000 0.00000 -1.86861 148 3PX 0.00000 0.89597 0.00000 0.00000 -2.72665 149 3PY 0.00000 0.32778 0.00000 0.00000 1.19303 150 3PZ -0.08110 0.00000 0.01587 -0.15180 0.00000 151 4XX 0.00000 -0.03968 0.00000 0.00000 -0.14302 152 4YY 0.00000 0.07401 0.00000 0.00000 0.15190 153 4ZZ 0.00000 -0.04206 0.00000 0.00000 -0.01202 154 4XY 0.00000 -0.01553 0.00000 0.00000 0.14839 155 4XZ -0.05412 0.00000 0.12602 -0.43899 0.00000 156 4YZ 0.13225 0.00000 -0.08631 0.49141 0.00000 157 14 O 1S 0.00000 -0.01107 0.00000 0.00000 -0.08965 158 2S 0.00000 -0.28032 0.00000 0.00000 -1.51561 159 2PX 0.00000 0.11270 0.00000 0.00000 0.10834 160 2PY 0.00000 0.06682 0.00000 0.00000 -0.04429 161 2PZ 0.00097 0.00000 -0.02998 0.11838 0.00000 162 3S 0.00000 0.62588 0.00000 0.00000 5.22049 163 3PX 0.00000 -0.38808 0.00000 0.00000 -1.52341 164 3PY 0.00000 -0.13752 0.00000 0.00000 0.22160 165 3PZ 0.05143 0.00000 -0.02398 0.09530 0.00000 166 4XX 0.00000 -0.08978 0.00000 0.00000 -0.52130 167 4YY 0.00000 -0.02089 0.00000 0.00000 -0.07706 168 4ZZ 0.00000 -0.07745 0.00000 0.00000 -0.43404 169 4XY 0.00000 -0.02206 0.00000 0.00000 0.01265 170 4XZ 0.06384 0.00000 -0.10024 0.47702 0.00000 171 4YZ 0.04323 0.00000 -0.01040 0.13723 0.00000 172 15 H 1S 0.00000 0.14203 0.00000 0.00000 -0.20883 173 2S 0.00000 0.14558 0.00000 0.00000 -0.42601 174 16 H 1S 0.00000 -0.00091 0.00000 0.00000 0.14187 175 2S 0.00000 -0.32776 0.00000 0.00000 0.28432 176 17 H 1S 0.00000 -0.13999 0.00000 0.00000 0.01637 177 2S 0.00000 -0.10949 0.00000 0.00000 -0.23061 178 18 H 1S 0.00925 -0.11762 0.05121 0.00385 0.06196 179 2S -0.00926 -0.12712 -0.20219 -0.02073 0.08237 180 19 H 1S -0.00925 -0.11762 -0.05121 -0.00385 0.06196 181 2S 0.00926 -0.12712 0.20219 0.02073 0.08237 121 122 123 124 125 V V V V V Eigenvalues -- 1.70873 1.74800 1.77386 1.78961 1.80371 1 1 C 1S -0.00686 -0.04473 0.00000 0.00859 0.02288 2 2S -0.19468 -0.58126 0.00000 0.08133 0.22513 3 2PX 0.06457 -0.15025 0.00000 -0.00700 0.07225 4 2PY -0.15148 -0.03263 0.00000 -0.05966 -0.01122 5 2PZ 0.00000 0.00000 -0.00192 0.00000 0.00000 6 3S 1.51653 1.76150 0.00000 -0.08992 -0.58448 7 3PX -0.09975 0.66637 0.00000 0.10000 -0.39233 8 3PY -0.48663 -0.36413 0.00000 0.07431 0.13667 9 3PZ 0.00000 0.00000 0.01129 0.00000 0.00000 10 4XX -0.03894 0.04743 0.00000 -0.01443 -0.01922 11 4YY 0.33855 -0.00208 0.00000 -0.03909 0.03090 12 4ZZ -0.28649 -0.05771 0.00000 0.09274 0.00754 13 4XY 0.17171 -0.05986 0.00000 -0.10084 0.00542 14 4XZ 0.00000 0.00000 0.03789 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.05132 0.00000 0.00000 16 2 O 1S 0.06143 0.03132 0.00000 -0.01556 0.00211 17 2S 0.85237 0.41080 0.00000 -0.27314 -0.02893 18 2PX 0.00841 -0.02617 0.00000 -0.02771 -0.01463 19 2PY 0.23437 0.04449 0.00000 0.10527 0.01467 20 2PZ 0.00000 0.00000 0.02637 0.00000 0.00000 21 3S -2.97243 -1.36896 0.00000 0.92259 -0.12087 22 3PX -0.19363 0.17001 0.00000 0.19517 -0.14691 23 3PY -1.29615 -0.37806 0.00000 -0.37066 0.02484 24 3PZ 0.00000 0.00000 -0.08816 0.00000 0.00000 25 4XX 0.21709 0.14323 0.00000 -0.16795 0.02160 26 4YY 0.37813 0.18631 0.00000 -0.16985 -0.02296 27 4ZZ -0.00559 0.00082 0.00000 0.15181 -0.03199 28 4XY -0.28558 0.07271 0.00000 -0.09929 -0.06892 29 4XZ 0.00000 0.00000 -0.10412 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01776 0.00000 0.00000 31 3 C 1S -0.01540 0.02778 0.00000 0.00197 0.00263 32 2S -0.29604 0.51393 0.00000 0.31168 0.23901 33 2PX 0.14869 0.00225 0.00000 -0.03320 0.12593 34 2PY -0.24231 0.11927 0.00000 -0.23950 -0.14723 35 2PZ 0.00000 0.00000 -0.01743 0.00000 0.00000 36 3S 3.10587 -2.56558 0.00000 0.07763 -1.45762 37 3PX 0.20149 -0.76821 0.00000 0.72815 -1.17934 38 3PY 3.67853 0.05415 0.00000 0.55963 0.79887 39 3PZ 0.00000 0.00000 0.25208 0.00000 0.00000 40 4XX 0.04020 -0.07268 0.00000 0.07694 0.11027 41 4YY 0.01046 -0.05006 0.00000 -0.29088 -0.09861 42 4ZZ -0.07456 0.10639 0.00000 0.30766 -0.05040 43 4XY 0.23533 -0.02911 0.00000 0.16885 0.06249 44 4XZ 0.00000 0.00000 0.03203 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.23036 0.00000 0.00000 46 4 C 1S 0.02754 -0.04131 0.00000 0.01409 -0.00924 47 2S 0.09685 -0.67901 0.00000 0.20541 -0.02122 48 2PX -0.01376 0.03496 0.00000 0.14369 0.16187 49 2PY 0.11441 0.18798 0.00000 0.00394 0.06627 50 2PZ 0.00000 0.00000 0.04945 0.00000 0.00000 51 3S -3.46412 5.47022 0.00000 -0.37515 0.05020 52 3PX 2.59026 1.77576 0.00000 0.15508 -0.54759 53 3PY 1.03351 -2.99869 0.00000 0.72101 -0.70660 54 3PZ 0.00000 0.00000 -0.09761 0.00000 0.00000 55 4XX 0.00620 -0.14520 0.00000 -0.15581 -0.12346 56 4YY -0.02089 0.01091 0.00000 0.03048 0.24360 57 4ZZ -0.04883 0.21850 0.00000 0.17789 -0.10088 58 4XY 0.15068 -0.01932 0.00000 0.10218 0.00717 59 4XZ 0.00000 0.00000 0.05777 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.12199 0.00000 0.00000 61 5 C 1S -0.01051 0.04510 0.00000 -0.00262 0.01572 62 2S -0.12662 0.75399 0.00000 0.08912 -0.11229 63 2PX 0.18413 -0.19366 0.00000 -0.14339 -0.08931 64 2PY 0.14671 0.04197 0.00000 0.20301 -0.11723 65 2PZ 0.00000 0.00000 -0.00855 0.00000 0.00000 66 3S 0.59146 -5.31176 0.00000 0.56700 -1.65234 67 3PX -1.36132 3.67231 0.00000 0.59092 -0.67901 68 3PY -2.50194 0.55851 0.00000 -1.46353 1.68073 69 3PZ 0.00000 0.00000 -0.00591 0.00000 0.00000 70 4XX -0.10043 -0.03423 0.00000 -0.17872 -0.01126 71 4YY 0.07357 -0.06389 0.00000 0.02141 0.18076 72 4ZZ 0.04695 0.12035 0.00000 0.23285 -0.24495 73 4XY -0.06650 0.11152 0.00000 0.00420 0.35447 74 4XZ 0.00000 0.00000 0.04617 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.05080 0.00000 0.00000 76 6 C 1S 0.02914 -0.01808 0.00000 0.01124 -0.02717 77 2S 0.38601 -0.34221 0.00000 0.18607 -0.23896 78 2PX -0.05766 0.09545 0.00000 -0.14307 0.11665 79 2PY -0.11243 0.12322 0.00000 -0.16364 0.00690 80 2PZ 0.00000 0.00000 -0.03460 0.00000 0.00000 81 3S -3.51230 1.73781 0.00000 -1.28294 3.14634 82 3PX 2.16062 -2.39546 0.00000 0.23551 -1.22715 83 3PY -0.48888 0.21700 0.00000 -0.28735 0.70963 84 3PZ 0.00000 0.00000 0.03843 0.00000 0.00000 85 4XX -0.04368 -0.00548 0.00000 -0.11403 0.12971 86 4YY 0.05180 -0.10205 0.00000 -0.00132 0.00847 87 4ZZ -0.02643 0.19796 0.00000 0.16851 -0.10393 88 4XY 0.02059 -0.05441 0.00000 -0.08102 -0.24821 89 4XZ 0.00000 0.00000 -0.06162 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.03895 0.00000 0.00000 91 7 C 1S -0.01333 0.01907 0.00000 0.01470 0.01562 92 2S -0.37340 0.36704 0.00000 0.05373 0.38111 93 2PX 0.10504 -0.10006 0.00000 0.14956 0.18707 94 2PY -0.06695 0.02423 0.00000 0.00708 0.07724 95 2PZ 0.00000 0.00000 0.03517 0.00000 0.00000 96 3S 2.48725 -1.98875 0.00000 -0.62987 -2.75249 97 3PX -0.10503 0.37784 0.00000 0.12739 0.29065 98 3PY 1.71321 -0.10651 0.00000 -0.26826 -1.54704 99 3PZ 0.00000 0.00000 -0.03435 0.00000 0.00000 100 4XX 0.00823 -0.07733 0.00000 -0.02120 0.03975 101 4YY -0.01001 -0.07581 0.00000 -0.07535 0.00304 102 4ZZ -0.00084 0.15638 0.00000 0.12957 -0.07833 103 4XY -0.03577 -0.05828 0.00000 -0.16472 -0.17553 104 4XZ 0.00000 0.00000 0.09620 0.00000 0.00000 105 4YZ 0.00000 0.00000 -0.03488 0.00000 0.00000 106 8 C 1S -0.00229 -0.00291 0.00000 0.00079 -0.02621 107 2S 0.18722 0.04818 0.00000 0.13414 -0.27446 108 2PX -0.08840 0.11632 0.00000 -0.14625 -0.05993 109 2PY 0.21490 0.15339 0.00000 0.14888 0.08387 110 2PZ 0.00000 0.00000 -0.00935 0.00000 0.00000 111 3S 0.74435 2.87207 0.00000 0.11916 2.85131 112 3PX -0.89472 -1.73212 0.00000 1.00280 1.13434 113 3PY -0.00777 -1.43299 0.00000 -0.14632 0.33112 114 3PZ 0.00000 0.00000 -0.16024 0.00000 0.00000 115 4XX 0.06588 -0.02229 0.00000 0.19696 0.15294 116 4YY -0.05053 0.01855 0.00000 -0.37756 -0.15763 117 4ZZ -0.01229 0.06938 0.00000 0.27957 -0.00848 118 4XY -0.03818 0.04965 0.00000 0.03731 0.00854 119 4XZ 0.00000 0.00000 0.03227 0.00000 0.00000 120 4YZ 0.00000 0.00000 -0.07536 0.00000 0.00000 121 9 O 1S 0.00544 0.07977 0.00000 -0.01064 0.00468 122 2S 0.18098 1.23221 0.00000 -0.23672 0.12349 123 2PX -0.01532 0.07380 0.00000 0.03016 0.07138 124 2PY 0.05833 0.18288 0.00000 -0.10171 -0.03429 125 2PZ 0.00000 0.00000 -0.02262 0.00000 0.00000 126 3S -0.64511 -4.15556 0.00000 0.77526 -0.22089 127 3PX -0.01038 -0.68301 0.00000 0.08232 -0.23419 128 3PY -0.19187 -1.11348 0.00000 0.36498 0.01861 129 3PZ 0.00000 0.00000 0.09505 0.00000 0.00000 130 4XX 0.00828 0.48529 0.00000 -0.35954 -0.03940 131 4YY 0.09500 0.31775 0.00000 0.16994 0.15107 132 4ZZ -0.01779 0.03844 0.00000 0.06544 -0.04538 133 4XY -0.00005 0.02869 0.00000 0.00006 0.01166 134 4XZ 0.00000 0.00000 0.67410 0.00000 0.00000 135 4YZ 0.00000 0.00000 -0.65325 0.00000 0.00000 136 10 H 1S 0.06240 0.21489 0.00000 0.10388 0.03019 137 2S 0.04229 0.09328 0.00000 0.00244 -0.01274 138 11 H 1S 0.15797 0.17863 0.00000 -0.03207 -0.15466 139 2S 0.40551 0.12626 0.00000 -0.06032 -0.32437 140 12 H 1S -0.18956 0.28374 0.00000 0.08525 -0.20544 141 2S -0.48056 0.73776 0.00000 0.00678 0.30470 142 13 C 1S 0.00393 -0.00047 0.00000 0.00285 -0.00591 143 2S 0.21036 -0.31908 0.00000 0.05830 -0.37111 144 2PX -0.11500 0.07496 0.00000 -0.05380 0.24378 145 2PY -0.08107 0.09960 0.00000 -0.09767 0.14587 146 2PZ 0.00000 0.00000 0.00850 0.00000 0.00000 147 3S 2.27584 -0.71353 0.00000 -0.64225 1.41758 148 3PX 0.58152 -0.80649 0.00000 -1.02742 0.85938 149 3PY -0.52325 0.48065 0.00000 0.63089 -1.38027 150 3PZ 0.00000 0.00000 0.01215 0.00000 0.00000 151 4XX 0.05947 -0.03589 0.00000 -0.03460 0.16756 152 4YY -0.08466 -0.01465 0.00000 -0.13392 0.07735 153 4ZZ 0.03491 0.08882 0.00000 0.21055 -0.32526 154 4XY -0.08431 0.05057 0.00000 0.01635 0.22122 155 4XZ 0.00000 0.00000 -0.02192 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.01105 0.00000 0.00000 157 14 O 1S 0.03469 -0.01346 0.00000 -0.02362 0.03354 158 2S 0.62276 -0.20536 0.00000 -0.45110 0.53680 159 2PX -0.05291 -0.04995 0.00000 0.02113 -0.01110 160 2PY 0.02003 -0.01453 0.00000 -0.01451 -0.14184 161 2PZ 0.00000 0.00000 0.01302 0.00000 0.00000 162 3S -2.09253 0.97172 0.00000 1.67654 -2.10725 163 3PX 0.65639 -0.18516 0.00000 -0.46292 0.64441 164 3PY -0.09521 0.10564 0.00000 0.06309 0.20989 165 3PZ 0.00000 0.00000 -0.01286 0.00000 0.00000 166 4XX 0.23153 -0.08248 0.00000 -0.15285 0.12712 167 4YY -0.02930 -0.01288 0.00000 -0.17588 0.38180 168 4ZZ 0.19650 -0.02178 0.00000 0.06787 -0.17537 169 4XY 0.03261 0.01606 0.00000 -0.00885 -0.09825 170 4XZ 0.00000 0.00000 0.02990 0.00000 0.00000 171 4YZ 0.00000 0.00000 -0.00473 0.00000 0.00000 172 15 H 1S 0.01004 -0.08791 0.00000 0.00606 0.23936 173 2S -0.03216 -0.18175 0.00000 -0.24141 0.33533 174 16 H 1S 0.19936 0.29918 0.00000 -0.09882 -0.20118 175 2S 0.17010 0.59081 0.00000 -0.22342 0.39225 176 17 H 1S -0.13703 -0.13477 0.00000 0.04166 0.02394 177 2S -0.26810 0.10131 0.00000 0.08068 -0.11228 178 18 H 1S -0.06130 -0.19369 0.00993 -0.00827 0.10613 179 2S -0.14180 -0.21801 -0.01176 -0.02908 0.02339 180 19 H 1S -0.06130 -0.19369 -0.00993 -0.00827 0.10613 181 2S -0.14180 -0.21801 0.01176 -0.02908 0.02339 126 127 128 129 130 V V V V V Eigenvalues -- 1.80789 1.82713 1.88575 1.90537 1.92369 1 1 C 1S 0.00000 0.01799 0.01507 0.01436 0.00533 2 2S 0.00000 0.16320 0.15921 0.17321 0.01656 3 2PX 0.00000 -0.01218 0.04219 0.06988 -0.00065 4 2PY 0.00000 0.10302 -0.02080 -0.05126 0.02306 5 2PZ 0.00549 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -1.01782 -0.23398 -0.18455 -0.05775 7 3PX 0.00000 -0.05214 -0.21635 -0.38516 0.00916 8 3PY 0.00000 0.31915 -0.06521 -0.05311 -0.02424 9 3PZ -0.05311 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.01722 -0.15777 -0.06341 -0.06602 11 4YY 0.00000 -0.09800 0.26077 0.15289 0.05645 12 4ZZ 0.00000 0.10071 -0.10586 -0.07883 0.00118 13 4XY 0.00000 -0.06273 0.29766 0.14825 0.03403 14 4XZ -0.02386 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00732 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.02618 -0.02179 0.01490 -0.01399 17 2S 0.00000 -0.26691 -0.46539 -0.22575 -0.04587 18 2PX 0.00000 0.09501 -0.11751 -0.27633 0.16776 19 2PY 0.00000 -0.13178 0.11157 0.10748 0.02886 20 2PZ -0.00297 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.88408 1.23244 0.06950 0.51827 22 3PX 0.00000 -0.20838 0.76957 0.37422 0.11366 23 3PY 0.00000 0.58782 -0.62534 -0.37054 -0.23604 24 3PZ 0.01034 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.08151 -0.21548 0.01932 -0.17216 26 4YY 0.00000 -0.12780 -0.15830 -0.04992 -0.00783 27 4ZZ 0.00000 -0.00294 0.11004 -0.05657 0.17748 28 4XY 0.00000 -0.02115 -0.27539 -0.12013 -0.13458 29 4XZ -0.02623 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.01310 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.01855 0.04045 0.01074 0.03405 32 2S 0.00000 0.26096 0.44038 0.12192 0.29412 33 2PX 0.00000 -0.06702 0.03671 0.05604 -0.00456 34 2PY 0.00000 -0.14110 -0.12492 -0.14501 0.07448 35 2PZ -0.01418 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -2.62906 -6.94338 -3.08690 -2.67700 37 3PX 0.00000 -1.13999 -1.26304 -1.09596 0.15747 38 3PY 0.00000 -0.11814 2.82158 1.76644 1.41008 39 3PZ 0.05293 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00148 -0.05537 0.28464 -0.27282 41 4YY 0.00000 0.08534 0.03039 -0.20315 0.08728 42 4ZZ 0.00000 -0.17015 -0.06142 -0.13521 0.23459 43 4XY 0.00000 0.15300 0.02236 -0.24693 0.22346 44 4XZ 0.02653 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.12240 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.02694 -0.03186 -0.01278 0.01027 47 2S 0.00000 -0.52733 -0.76838 -0.04176 -0.12003 48 2PX 0.00000 0.13988 0.01334 -0.08877 0.07336 49 2PY 0.00000 0.06207 0.12299 -0.04947 0.07038 50 2PZ 0.03310 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 3.40234 4.46682 0.84155 -0.92379 52 3PX 0.00000 -0.15250 1.34870 0.35844 -0.10179 53 3PY 0.00000 -2.04842 -3.55131 -1.19404 -0.05102 54 3PZ -0.26988 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.14525 0.10621 -0.05542 0.09854 56 4YY 0.00000 -0.06653 0.08209 0.13857 -0.10790 57 4ZZ 0.00000 -0.11004 -0.12145 -0.02428 0.02356 58 4XY 0.00000 0.15546 -0.12751 -0.07173 0.02456 59 4XZ -0.24619 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.20910 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.01091 0.03502 0.00524 0.00843 62 2S 0.00000 0.25717 0.29991 0.49152 0.10303 63 2PX 0.00000 0.02403 -0.18528 0.13832 0.29441 64 2PY 0.00000 0.17257 -0.24825 0.00088 0.03135 65 2PZ 0.00844 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -2.59913 -4.92278 -2.53000 -0.84700 67 3PX 0.00000 1.75775 4.11013 0.43517 -1.61591 68 3PY 0.00000 1.09956 4.02590 1.74864 -0.18438 69 3PZ 0.58264 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.09860 0.16801 -0.07707 0.04436 71 4YY 0.00000 0.14873 -0.07045 -0.05076 -0.02453 72 4ZZ 0.00000 -0.14079 -0.15061 0.09299 -0.02971 73 4XY 0.00000 -0.24475 0.00783 -0.07453 0.04302 74 4XZ 0.19495 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.19143 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.02824 -0.04824 -0.02837 -0.00136 77 2S 0.00000 -0.62968 -0.78497 -0.27846 -0.03565 78 2PX 0.00000 0.05936 0.01547 -0.03201 0.04783 79 2PY 0.00000 -0.07225 0.07397 -0.07140 0.04939 80 2PZ 0.02428 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 2.91036 7.18964 3.88735 1.74054 82 3PX 0.00000 -2.16760 -4.66434 -1.88748 -0.13083 83 3PY 0.00000 0.66463 0.80314 0.86531 -0.26424 84 3PZ -0.24536 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.15417 0.05189 0.00252 0.04609 86 4YY 0.00000 0.22831 0.00139 -0.10137 -0.08808 87 4ZZ 0.00000 -0.12089 0.01023 0.12821 0.08322 88 4XY 0.00000 -0.04014 0.17710 -0.05581 -0.06214 89 4XZ 0.17338 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.27604 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.02162 0.04674 0.02105 0.01721 92 2S 0.00000 0.15529 0.67011 0.67824 0.40444 93 2PX 0.00000 0.11619 -0.13239 -0.13505 0.01430 94 2PY 0.00000 -0.00201 0.00943 0.07232 0.20219 95 2PZ -0.01709 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 -3.12451 -6.29194 -3.20558 -0.41346 97 3PX 0.00000 0.53914 0.35656 0.46869 -1.00413 98 3PY 0.00000 -1.31300 -4.18237 -2.69610 -1.61420 99 3PZ 0.02814 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.24113 0.03043 -0.17394 -0.05683 101 4YY 0.00000 -0.12783 -0.11082 0.20102 -0.12396 102 4ZZ 0.00000 -0.22380 -0.04611 -0.01522 0.23554 103 4XY 0.00000 -0.07972 0.14885 -0.07143 0.09525 104 4XZ 0.13113 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.02839 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 -0.02417 -0.05084 -0.03743 0.01338 107 2S 0.00000 -0.52209 -0.70264 -0.40287 0.14434 108 2PX 0.00000 -0.06332 -0.02553 -0.02608 0.08289 109 2PY 0.00000 0.03199 -0.03604 -0.03046 -0.08151 110 2PZ 0.02511 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 3.22471 7.10767 4.24169 0.66893 112 3PX 0.00000 0.84270 1.59994 0.81790 -0.32499 113 3PY 0.00000 -0.31202 3.29653 1.88216 2.74165 114 3PZ 0.06028 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.24512 -0.02872 0.01239 -0.27243 116 4YY 0.00000 -0.06860 0.00619 0.04990 -0.05089 117 4ZZ 0.00000 -0.20504 0.13698 -0.00712 0.44859 118 4XY 0.00000 -0.15593 -0.11077 0.40265 -0.23395 119 4XZ 0.04964 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.03817 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.01537 -0.01767 0.00779 -0.02703 122 2S 0.00000 0.37242 -0.04147 -0.15158 -0.13670 123 2PX 0.00000 0.13897 0.03708 -0.17751 0.07145 124 2PY 0.00000 -0.01403 0.08070 -0.09964 0.19600 125 2PZ 0.02206 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 -1.08344 0.66236 0.30412 1.11084 127 3PX 0.00000 -0.49197 0.16255 0.20089 0.52370 128 3PY 0.00000 -0.13134 -0.12242 -0.08814 -0.12415 129 3PZ -0.03526 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.03901 -0.14615 -0.00123 -0.03200 131 4YY 0.00000 0.27233 0.05060 -0.06070 -0.31276 132 4ZZ 0.00000 -0.09559 0.01106 -0.04452 0.25686 133 4XY 0.00000 -0.03819 -0.02248 0.06485 -0.02222 134 4XZ -0.01830 0.00000 0.00000 0.00000 0.00000 135 4YZ -0.07675 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 -0.00794 0.08521 0.09719 0.10396 137 2S 0.00000 0.01846 0.05586 0.00418 0.06212 138 11 H 1S 0.00000 0.05250 -0.18794 -0.46093 -0.07943 139 2S 0.00000 -0.28501 -0.95785 -0.63162 -0.43805 140 12 H 1S 0.00000 0.36044 0.40233 0.11910 -0.14820 141 2S 0.00000 0.47889 1.06142 0.36353 -0.10964 142 13 C 1S 0.00000 -0.01654 0.01821 -0.00584 -0.01820 143 2S 0.00000 -0.04717 0.03350 0.02097 -0.25957 144 2PX 0.00000 0.02545 0.06088 0.01831 0.04625 145 2PY 0.00000 0.03979 0.05438 0.09825 0.12755 146 2PZ -0.05979 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 -0.80733 -2.76243 -0.10569 1.83176 148 3PX 0.00000 -0.23866 0.93001 0.66598 -0.02969 149 3PY 0.00000 0.72576 0.56921 0.20210 -0.75303 150 3PZ -0.31699 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 -0.01138 0.01354 -0.03851 -0.04826 152 4YY 0.00000 0.06585 -0.06362 0.15391 0.22286 153 4ZZ 0.00000 -0.03397 0.04252 -0.08691 -0.16318 154 4XY 0.00000 -0.20949 0.05899 -0.25283 -0.08704 155 4XZ 0.27099 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.23877 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 -0.00915 -0.00168 0.01049 0.01091 158 2S 0.00000 -0.23374 -0.00552 0.09240 0.16498 159 2PX 0.00000 0.09780 -0.01137 0.08523 0.00105 160 2PY 0.00000 0.10656 -0.01463 0.15614 0.08139 161 2PZ -0.09812 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.74133 0.05905 -0.57171 -0.76395 163 3PX 0.00000 -0.26037 -0.07234 0.05253 0.22716 164 3PY 0.00000 -0.16213 -0.03242 -0.28453 -0.07581 165 3PZ 0.14222 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.02786 -0.08946 0.14855 0.12409 167 4YY 0.00000 0.02232 -0.22076 0.04921 0.25465 168 4ZZ 0.00000 -0.19221 0.29811 -0.13397 -0.27202 169 4XY 0.00000 0.25018 -0.26363 0.31882 0.26692 170 4XZ -0.05733 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.71388 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 -0.27831 0.22756 -0.25143 -0.25483 173 2S 0.00000 -0.12943 0.01753 0.00761 0.18955 174 16 H 1S 0.00000 0.25084 0.21888 -0.03322 0.15942 175 2S 0.00000 0.37144 1.00487 0.50145 -0.00639 176 17 H 1S 0.00000 0.12247 0.10603 0.00310 0.06063 177 2S 0.00000 0.09989 -0.06504 -0.14762 -0.00443 178 18 H 1S 0.00513 0.07239 0.00648 0.05413 -0.01788 179 2S 0.04165 0.07201 0.07688 0.04551 0.02541 180 19 H 1S -0.00513 0.07239 0.00648 0.05413 -0.01788 181 2S -0.04165 0.07201 0.07688 0.04551 0.02541 131 132 133 134 135 V V V V V Eigenvalues -- 1.92513 1.96973 1.99100 2.01382 2.02286 1 1 C 1S 0.00000 0.00193 -0.01903 0.00000 0.00722 2 2S 0.00000 -0.07780 -0.01874 0.00000 -0.10932 3 2PX 0.00000 -0.01477 0.04693 0.00000 -0.06076 4 2PY 0.00000 -0.00057 -0.17595 0.00000 0.12599 5 2PZ -0.01995 0.00000 0.00000 -0.02731 0.00000 6 3S 0.00000 0.09538 0.76633 0.00000 -0.36848 7 3PX 0.00000 -0.04084 0.05112 0.00000 0.27337 8 3PY 0.00000 0.07952 -0.14454 0.00000 0.21062 9 3PZ -0.03632 0.00000 0.00000 -0.19244 0.00000 10 4XX 0.00000 0.04913 0.07448 0.00000 -0.00953 11 4YY 0.00000 0.00270 -0.05398 0.00000 -0.07608 12 4ZZ 0.00000 -0.06358 0.00474 0.00000 0.05520 13 4XY 0.00000 -0.21353 -0.03372 0.00000 -0.38579 14 4XZ -0.06492 0.00000 0.00000 -0.19625 0.00000 15 4YZ -0.11879 0.00000 0.00000 -0.07482 0.00000 16 2 O 1S 0.00000 0.05895 0.02697 0.00000 0.01903 17 2S 0.00000 0.47679 0.55101 0.00000 0.30464 18 2PX 0.00000 -0.09783 -0.04522 0.00000 0.20350 19 2PY 0.00000 -0.06317 0.11052 0.00000 -0.18724 20 2PZ 0.11463 0.00000 0.00000 0.02915 0.00000 21 3S 0.00000 -3.07022 -2.08090 0.00000 -1.46486 22 3PX 0.00000 -0.85135 -0.28142 0.00000 -0.97192 23 3PY 0.00000 0.43254 -0.29211 0.00000 0.65954 24 3PZ -0.30244 0.00000 0.00000 -0.08224 0.00000 25 4XX 0.00000 0.31196 0.20905 0.00000 0.10118 26 4YY 0.00000 0.26388 0.08281 0.00000 0.13705 27 4ZZ 0.00000 -0.26427 -0.04465 0.00000 -0.10035 28 4XY 0.00000 0.05559 0.17584 0.00000 -0.10392 29 4XZ -0.42675 0.00000 0.00000 -0.31343 0.00000 30 4YZ 0.00860 0.00000 0.00000 0.11077 0.00000 31 3 C 1S 0.00000 0.02292 -0.01485 0.00000 0.01445 32 2S 0.00000 0.23199 0.09698 0.00000 0.53171 33 2PX 0.00000 0.05113 0.17627 0.00000 0.00516 34 2PY 0.00000 0.18615 0.04561 0.00000 -0.04495 35 2PZ 0.09365 0.00000 0.00000 0.05394 0.00000 36 3S 0.00000 -4.23298 2.14288 0.00000 -2.92449 37 3PX 0.00000 -6.04686 -1.89596 0.00000 -3.28729 38 3PY 0.00000 -1.02092 -2.17698 0.00000 -0.28319 39 3PZ 0.73004 0.00000 0.00000 0.30579 0.00000 40 4XX 0.00000 0.31835 0.03403 0.00000 0.03962 41 4YY 0.00000 -0.11131 -0.10745 0.00000 -0.05086 42 4ZZ 0.00000 -0.34948 0.14030 0.00000 -0.07839 43 4XY 0.00000 -0.01472 -0.14169 0.00000 0.28507 44 4XZ 0.09517 0.00000 0.00000 0.01094 0.00000 45 4YZ -0.22963 0.00000 0.00000 0.25243 0.00000 46 4 C 1S 0.00000 -0.04556 0.00758 0.00000 -0.02225 47 2S 0.00000 -0.50291 0.06599 0.00000 -0.55271 48 2PX 0.00000 0.04710 -0.28030 0.00000 -0.00106 49 2PY 0.00000 0.03820 0.02383 0.00000 0.15344 50 2PZ 0.03708 0.00000 0.00000 -0.00519 0.00000 51 3S 0.00000 7.93036 0.12415 0.00000 4.05318 52 3PX 0.00000 0.24827 -0.93848 0.00000 -0.08036 53 3PY 0.00000 -3.88289 -0.09973 0.00000 -3.02924 54 3PZ -0.31119 0.00000 0.00000 -0.42230 0.00000 55 4XX 0.00000 -0.19210 -0.08998 0.00000 0.03828 56 4YY 0.00000 0.26050 0.17922 0.00000 -0.09670 57 4ZZ 0.00000 -0.00257 -0.10128 0.00000 -0.00988 58 4XY 0.00000 0.14709 -0.26406 0.00000 0.10066 59 4XZ 0.27396 0.00000 0.00000 -0.19173 0.00000 60 4YZ 0.37554 0.00000 0.00000 0.55019 0.00000 61 5 C 1S 0.00000 0.02476 -0.00196 0.00000 0.00880 62 2S 0.00000 0.51570 0.06028 0.00000 0.42733 63 2PX 0.00000 -0.26771 0.13539 0.00000 0.01146 64 2PY 0.00000 0.05416 -0.06773 0.00000 -0.30294 65 2PZ -0.03819 0.00000 0.00000 0.04963 0.00000 66 3S 0.00000 -4.30699 -0.20654 0.00000 -2.85323 67 3PX 0.00000 3.69614 -1.40180 0.00000 1.51166 68 3PY 0.00000 1.19943 1.54136 0.00000 2.29963 69 3PZ 0.01922 0.00000 0.00000 0.45668 0.00000 70 4XX 0.00000 -0.18840 0.31677 0.00000 0.20500 71 4YY 0.00000 0.16430 -0.26968 0.00000 -0.17745 72 4ZZ 0.00000 0.00577 -0.03726 0.00000 -0.02053 73 4XY 0.00000 0.02061 0.04201 0.00000 -0.03014 74 4XZ 0.01464 0.00000 0.00000 -0.23381 0.00000 75 4YZ 0.18341 0.00000 0.00000 0.01214 0.00000 76 6 C 1S 0.00000 -0.01851 -0.00925 0.00000 -0.02694 77 2S 0.00000 -0.51608 -0.07176 0.00000 -0.28563 78 2PX 0.00000 0.04820 0.03958 0.00000 0.04877 79 2PY 0.00000 -0.03377 0.28375 0.00000 -0.02653 80 2PZ 0.02897 0.00000 0.00000 0.01905 0.00000 81 3S 0.00000 3.97646 1.16272 0.00000 3.40033 82 3PX 0.00000 -2.95620 -0.37055 0.00000 -1.47658 83 3PY 0.00000 0.12838 0.71424 0.00000 0.61980 84 3PZ -0.01222 0.00000 0.00000 -0.14350 0.00000 85 4XX 0.00000 -0.08529 -0.04186 0.00000 0.45711 86 4YY 0.00000 0.05939 -0.06384 0.00000 -0.28501 87 4ZZ 0.00000 0.03255 0.13090 0.00000 -0.10312 88 4XY 0.00000 -0.00281 0.23427 0.00000 0.06766 89 4XZ -0.11080 0.00000 0.00000 0.01973 0.00000 90 4YZ 0.15231 0.00000 0.00000 -0.22133 0.00000 91 7 C 1S 0.00000 0.03003 0.02156 0.00000 0.00868 92 2S 0.00000 0.43966 -0.06818 0.00000 -0.04322 93 2PX 0.00000 0.04603 0.16481 0.00000 0.11911 94 2PY 0.00000 0.08304 -0.08762 0.00000 -0.24392 95 2PZ -0.04610 0.00000 0.00000 -0.02394 0.00000 96 3S 0.00000 -5.95275 -2.96918 0.00000 -2.43009 97 3PX 0.00000 0.57119 1.63391 0.00000 0.34401 98 3PY 0.00000 -3.09685 0.11040 0.00000 -1.64349 99 3PZ 0.30377 0.00000 0.00000 -0.04657 0.00000 100 4XX 0.00000 0.07285 0.10433 0.00000 -0.27870 101 4YY 0.00000 -0.22732 -0.14808 0.00000 0.46884 102 4ZZ 0.00000 0.11527 -0.04128 0.00000 -0.25043 103 4XY 0.00000 0.19418 0.17166 0.00000 -0.03377 104 4XZ -0.40411 0.00000 0.00000 0.12403 0.00000 105 4YZ 0.22550 0.00000 0.00000 -0.16878 0.00000 106 8 C 1S 0.00000 -0.02011 0.00515 0.00000 -0.02295 107 2S 0.00000 -0.34977 0.06294 0.00000 -0.07043 108 2PX 0.00000 -0.15310 -0.09342 0.00000 0.16484 109 2PY 0.00000 0.03849 0.13970 0.00000 -0.03309 110 2PZ -0.08289 0.00000 0.00000 0.06061 0.00000 111 3S 0.00000 2.63913 -0.27694 0.00000 1.83535 112 3PX 0.00000 5.08466 3.53873 0.00000 1.94330 113 3PY 0.00000 2.58313 -2.39633 0.00000 1.08350 114 3PZ -0.70730 0.00000 0.00000 0.02505 0.00000 115 4XX 0.00000 -0.15363 0.13558 0.00000 0.13139 116 4YY 0.00000 0.07591 -0.18837 0.00000 -0.08542 117 4ZZ 0.00000 0.18262 0.07471 0.00000 0.02307 118 4XY 0.00000 -0.19896 -0.19611 0.00000 0.03625 119 4XZ -0.01098 0.00000 0.00000 0.09674 0.00000 120 4YZ -0.30873 0.00000 0.00000 -0.09044 0.00000 121 9 O 1S 0.00000 -0.06387 -0.02044 0.00000 -0.01496 122 2S 0.00000 -0.79440 -0.16201 0.00000 -0.25015 123 2PX 0.00000 0.03579 0.18040 0.00000 0.01980 124 2PY 0.00000 0.09620 -0.04855 0.00000 -0.05053 125 2PZ -0.11750 0.00000 0.00000 0.02526 0.00000 126 3S 0.00000 3.79004 0.96084 0.00000 1.15168 127 3PX 0.00000 0.58524 -0.44533 0.00000 0.11171 128 3PY 0.00000 0.69279 0.67893 0.00000 0.26807 129 3PZ 0.27022 0.00000 0.00000 -0.05614 0.00000 130 4XX 0.00000 -0.19584 -0.41086 0.00000 -0.11209 131 4YY 0.00000 -0.38302 0.38620 0.00000 -0.00810 132 4ZZ 0.00000 0.12047 -0.05312 0.00000 -0.02146 133 4XY 0.00000 -0.07033 -0.03293 0.00000 -0.01399 134 4XZ 0.16382 0.00000 0.00000 -0.12619 0.00000 135 4YZ 0.39268 0.00000 0.00000 -0.07617 0.00000 136 10 H 1S 0.00000 -0.16181 -0.12806 0.00000 -0.03785 137 2S 0.00000 0.01839 -0.10207 0.00000 0.00967 138 11 H 1S 0.00000 0.07504 0.28751 0.00000 -0.54221 139 2S 0.00000 -0.67403 0.06622 0.00000 -0.28292 140 12 H 1S 0.00000 0.27573 0.18931 0.00000 -0.25727 141 2S 0.00000 0.63051 0.02678 0.00000 0.38121 142 13 C 1S 0.00000 -0.00026 -0.00189 0.00000 0.00666 143 2S 0.00000 -0.12543 -0.05409 0.00000 -0.01156 144 2PX 0.00000 0.07440 0.01663 0.00000 0.00215 145 2PY 0.00000 0.00579 0.14581 0.00000 0.03156 146 2PZ -0.03439 0.00000 0.00000 0.03368 0.00000 147 3S 0.00000 -1.46791 0.51918 0.00000 -1.25630 148 3PX 0.00000 -0.46125 0.77094 0.00000 0.07273 149 3PY 0.00000 0.78227 -0.50767 0.00000 0.43840 150 3PZ 0.01010 0.00000 0.00000 -0.18484 0.00000 151 4XX 0.00000 0.04944 -0.10119 0.00000 -0.12460 152 4YY 0.00000 -0.12550 0.27055 0.00000 0.10686 153 4ZZ 0.00000 0.10798 -0.17838 0.00000 0.03355 154 4XY 0.00000 0.01518 -0.10512 0.00000 -0.02393 155 4XZ 0.00437 0.00000 0.00000 0.11396 0.00000 156 4YZ -0.04950 0.00000 0.00000 0.40521 0.00000 157 14 O 1S 0.00000 -0.00974 0.01040 0.00000 -0.00844 158 2S 0.00000 -0.27773 0.23511 0.00000 -0.04341 159 2PX 0.00000 0.03663 -0.01715 0.00000 -0.06372 160 2PY 0.00000 -0.00681 0.10270 0.00000 0.02981 161 2PZ -0.00489 0.00000 0.00000 -0.02510 0.00000 162 3S 0.00000 1.02857 -0.97390 0.00000 0.41161 163 3PX 0.00000 -0.26948 0.21472 0.00000 -0.12215 164 3PY 0.00000 0.01384 -0.16573 0.00000 -0.03173 165 3PZ 0.00222 0.00000 0.00000 0.06557 0.00000 166 4XX 0.00000 -0.08214 0.10525 0.00000 -0.03219 167 4YY 0.00000 -0.00873 0.00436 0.00000 -0.10684 168 4ZZ 0.00000 -0.03537 0.00931 0.00000 0.11327 169 4XY 0.00000 0.00989 0.13086 0.00000 -0.03779 170 4XZ -0.01245 0.00000 0.00000 -0.11716 0.00000 171 4YZ 0.16995 0.00000 0.00000 -0.49539 0.00000 172 15 H 1S 0.00000 0.03787 -0.18252 0.00000 -0.10497 173 2S 0.00000 -0.21982 0.26079 0.00000 0.00555 174 16 H 1S 0.00000 -0.03700 -0.26672 0.00000 0.32306 175 2S 0.00000 0.89680 0.03751 0.00000 0.65998 176 17 H 1S 0.00000 -0.04578 -0.13438 0.00000 0.11537 177 2S 0.00000 -0.03246 -0.06320 0.00000 0.13788 178 18 H 1S 0.09020 0.09597 -0.06037 0.13752 0.06283 179 2S -0.02197 -0.16080 -0.10214 0.05191 -0.09215 180 19 H 1S -0.09020 0.09597 -0.06037 -0.13752 0.06283 181 2S 0.02197 -0.16080 -0.10214 -0.05191 -0.09215 136 137 138 139 140 V V V V V Eigenvalues -- 2.05784 2.09941 2.11505 2.12074 2.15533 1 1 C 1S 0.01315 -0.00389 0.00000 -0.00790 0.00934 2 2S 0.01922 0.11021 0.00000 -0.18160 -0.10042 3 2PX 0.03380 0.06764 0.00000 -0.06746 -0.02091 4 2PY 0.12382 -0.10403 0.00000 0.09125 0.13084 5 2PZ 0.00000 0.00000 0.07209 0.00000 0.00000 6 3S -0.50971 0.15509 0.00000 0.07249 -0.24500 7 3PX 0.22580 -0.07432 0.00000 0.07931 -0.09888 8 3PY 0.20381 0.12198 0.00000 -0.10862 -0.23461 9 3PZ 0.00000 0.00000 0.32463 0.00000 0.00000 10 4XX -0.18580 0.06057 0.00000 -0.00364 -0.21395 11 4YY -0.07598 -0.27241 0.00000 0.17865 0.48815 12 4ZZ 0.23169 0.25799 0.00000 -0.21551 -0.31100 13 4XY -0.36244 0.11970 0.00000 -0.05405 -0.12287 14 4XZ 0.00000 0.00000 0.40806 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.11383 0.00000 0.00000 16 2 O 1S 0.00179 0.00374 0.00000 0.00637 -0.01336 17 2S -0.26905 0.33694 0.00000 0.01137 -0.71213 18 2PX 0.04344 -0.03246 0.00000 0.06599 0.03214 19 2PY -0.05744 0.17751 0.00000 -0.19040 -0.26012 20 2PZ 0.00000 0.00000 0.04469 0.00000 0.00000 21 3S 0.95702 -0.70531 0.00000 -0.52302 2.22846 22 3PX -0.39607 -0.12450 0.00000 -0.07637 0.59777 23 3PY 0.31144 -0.18347 0.00000 0.47016 0.17044 24 3PZ 0.00000 0.00000 -0.11706 0.00000 0.00000 25 4XX -0.15369 0.11673 0.00000 0.04032 -0.24207 26 4YY -0.06474 -0.09432 0.00000 0.16305 0.02728 27 4ZZ 0.08552 0.12461 0.00000 -0.17747 -0.04762 28 4XY -0.25369 0.02784 0.00000 0.12033 -0.00714 29 4XZ 0.00000 0.00000 0.17696 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.24900 0.00000 0.00000 31 3 C 1S -0.02812 0.01309 0.00000 0.00493 -0.01440 32 2S -0.33074 0.12416 0.00000 0.30392 -0.41501 33 2PX -0.19791 -0.01204 0.00000 0.16928 -0.11878 34 2PY 0.09155 -0.04844 0.00000 0.06636 0.16299 35 2PZ 0.00000 0.00000 -0.05552 0.00000 0.00000 36 3S 3.29665 -0.79694 0.00000 -1.96320 2.00930 37 3PX 2.43192 -0.54829 0.00000 -2.03321 3.08153 38 3PY 0.10244 0.32679 0.00000 -1.56223 -0.62536 39 3PZ 0.00000 0.00000 0.07914 0.00000 0.00000 40 4XX 0.36569 0.00647 0.00000 -0.15908 -0.04603 41 4YY -0.16482 -0.17176 0.00000 0.21609 0.05845 42 4ZZ -0.17907 0.11171 0.00000 -0.01625 0.05423 43 4XY 0.14786 -0.07739 0.00000 -0.03030 0.01768 44 4XZ 0.00000 0.00000 0.07925 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.27550 0.00000 0.00000 46 4 C 1S 0.00300 -0.01351 0.00000 -0.01928 0.02243 47 2S -0.17945 0.03488 0.00000 -0.22533 0.54558 48 2PX -0.01050 0.03931 0.00000 -0.01885 0.28950 49 2PY 0.28958 -0.00710 0.00000 0.03092 -0.04401 50 2PZ 0.00000 0.00000 0.03847 0.00000 0.00000 51 3S -2.87446 1.18736 0.00000 3.47520 -2.93705 52 3PX -0.09971 0.03400 0.00000 -0.27383 -0.87735 53 3PY 1.80311 -0.74145 0.00000 -1.75266 1.78718 54 3PZ 0.00000 0.00000 -0.12866 0.00000 0.00000 55 4XX -0.01713 -0.09211 0.00000 0.09502 -0.25529 56 4YY 0.33828 0.15954 0.00000 -0.12432 0.18484 57 4ZZ -0.43342 -0.05915 0.00000 0.02909 0.08824 58 4XY -0.06379 0.07361 0.00000 -0.22540 -0.04731 59 4XZ 0.00000 0.00000 -0.26768 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.05345 0.00000 0.00000 61 5 C 1S -0.02787 -0.04215 0.00000 -0.00453 -0.01112 62 2S -0.41381 -0.41539 0.00000 -0.33291 0.03972 63 2PX 0.00707 -0.06120 0.00000 -0.00890 -0.08502 64 2PY 0.05753 0.14220 0.00000 0.09019 -0.03208 65 2PZ 0.00000 0.00000 0.05432 0.00000 0.00000 66 3S 3.22286 1.83937 0.00000 -0.00501 2.90547 67 3PX -1.40300 1.86915 0.00000 1.86862 0.12434 68 3PY -1.64188 -0.54051 0.00000 0.63196 0.21336 69 3PZ 0.00000 0.00000 0.38603 0.00000 0.00000 70 4XX 0.18661 -0.00627 0.00000 0.17644 -0.17164 71 4YY -0.07016 0.35524 0.00000 -0.04451 0.05152 72 4ZZ -0.08522 -0.33131 0.00000 -0.19805 0.25739 73 4XY -0.02281 0.08324 0.00000 0.12695 0.30740 74 4XZ 0.00000 0.00000 0.10336 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.02865 0.00000 0.00000 76 6 C 1S 0.02518 -0.01508 0.00000 -0.00039 0.01064 77 2S 0.55183 -0.29113 0.00000 0.29677 0.09190 78 2PX -0.13938 0.18460 0.00000 -0.27328 0.14443 79 2PY 0.07732 -0.18000 0.00000 -0.10043 0.16410 80 2PZ 0.00000 0.00000 0.01546 0.00000 0.00000 81 3S -3.85184 -0.73462 0.00000 0.50328 -1.72948 82 3PX 1.99587 -0.27637 0.00000 -0.49934 0.97038 83 3PY -0.85763 -0.68958 0.00000 0.03634 -0.25405 84 3PZ 0.00000 0.00000 -0.35177 0.00000 0.00000 85 4XX -0.20265 0.28266 0.00000 -0.15353 0.19848 86 4YY 0.02813 0.04288 0.00000 0.11616 -0.19043 87 4ZZ 0.12365 -0.43761 0.00000 0.14786 -0.06951 88 4XY 0.17020 -0.11139 0.00000 -0.27127 -0.05935 89 4XZ 0.00000 0.00000 0.37855 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.16959 0.00000 0.00000 91 7 C 1S -0.01466 -0.01208 0.00000 0.01151 -0.02016 92 2S -0.23019 -0.09401 0.00000 0.18994 -0.27358 93 2PX -0.18008 -0.08698 0.00000 0.10653 0.12300 94 2PY 0.02992 -0.01842 0.00000 0.07609 -0.00793 95 2PZ 0.00000 0.00000 -0.00513 0.00000 0.00000 96 3S 4.02860 0.81877 0.00000 -1.62274 2.04218 97 3PX -0.63900 -0.61383 0.00000 -0.10100 -0.03702 98 3PY 2.40030 0.46857 0.00000 -0.95754 1.57191 99 3PZ 0.00000 0.00000 0.35264 0.00000 0.00000 100 4XX -0.02946 -0.08785 0.00000 0.06691 0.05397 101 4YY -0.18916 0.08257 0.00000 -0.15918 0.02441 102 4ZZ 0.25314 0.02455 0.00000 0.13921 -0.09178 103 4XY 0.00380 0.11642 0.00000 -0.45667 0.22850 104 4XZ 0.00000 0.00000 -0.18027 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.40667 0.00000 0.00000 106 8 C 1S 0.01984 0.01259 0.00000 0.00150 -0.00426 107 2S 0.58704 0.37877 0.00000 -0.35159 0.11180 108 2PX 0.08930 0.12703 0.00000 -0.20337 0.07039 109 2PY 0.20541 0.10765 0.00000 -0.14736 0.00550 110 2PZ 0.00000 0.00000 -0.09724 0.00000 0.00000 111 3S -3.00067 -0.57694 0.00000 0.05419 -1.84394 112 3PX -3.21122 -1.14702 0.00000 1.91424 -1.29724 113 3PY -1.58857 0.12838 0.00000 0.57992 -1.24109 114 3PZ 0.00000 0.00000 -0.35763 0.00000 0.00000 115 4XX -0.01098 -0.20531 0.00000 0.10928 -0.01360 116 4YY -0.02202 0.03907 0.00000 -0.14216 0.13633 117 4ZZ -0.02001 0.18548 0.00000 -0.03085 -0.16972 118 4XY 0.09952 -0.00285 0.00000 0.03908 -0.25664 119 4XZ 0.00000 0.00000 -0.05124 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.11632 0.00000 0.00000 121 9 O 1S 0.03265 0.00721 0.00000 -0.01132 -0.00431 122 2S 0.42819 0.20381 0.00000 -0.30040 0.14392 123 2PX -0.04851 0.03713 0.00000 -0.04717 0.07364 124 2PY 0.02800 0.07410 0.00000 -0.02475 0.00903 125 2PZ 0.00000 0.00000 -0.06319 0.00000 0.00000 126 3S -2.00764 -0.60253 0.00000 1.25206 -0.63880 127 3PX -0.10620 -0.02989 0.00000 0.24030 -0.27049 128 3PY -0.51363 -0.26055 0.00000 0.27969 0.03083 129 3PZ 0.00000 0.00000 0.19326 0.00000 0.00000 130 4XX 0.31946 0.06392 0.00000 0.04302 0.00349 131 4YY -0.10772 0.02179 0.00000 -0.23432 0.19123 132 4ZZ 0.02009 0.01917 0.00000 0.07976 -0.16463 133 4XY 0.05195 0.02732 0.00000 -0.01094 -0.08206 134 4XZ 0.00000 0.00000 0.26957 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.23599 0.00000 0.00000 136 10 H 1S 0.12895 0.04191 0.00000 -0.06265 -0.14519 137 2S 0.00081 -0.04460 0.00000 0.06069 0.02172 138 11 H 1S 0.32233 0.03345 0.00000 -0.04839 0.17043 139 2S 0.48638 0.15002 0.00000 -0.19340 0.36841 140 12 H 1S 0.10826 -0.24651 0.00000 0.05522 -0.22459 141 2S -0.50162 0.20708 0.00000 0.20609 -0.17268 142 13 C 1S -0.00108 -0.00745 0.00000 0.00524 0.01049 143 2S 0.05552 0.05608 0.00000 -0.04408 0.11092 144 2PX -0.07434 0.16927 0.00000 0.10471 0.12610 145 2PY 0.02961 0.08906 0.00000 0.13319 0.09321 146 2PZ 0.00000 0.00000 -0.00197 0.00000 0.00000 147 3S 0.74082 -1.59978 0.00000 -1.42523 -1.16909 148 3PX 0.00457 -0.45613 0.00000 -0.30777 0.21517 149 3PY -0.15398 1.54622 0.00000 1.14043 0.86045 150 3PZ 0.00000 0.00000 -0.18823 0.00000 0.00000 151 4XX -0.07153 0.15312 0.00000 -0.04905 0.04498 152 4YY 0.14086 0.00680 0.00000 0.21905 -0.03328 153 4ZZ -0.10668 -0.26215 0.00000 -0.20764 -0.05597 154 4XY 0.00781 -0.19626 0.00000 -0.05345 -0.13245 155 4XZ 0.00000 0.00000 0.13362 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.38530 0.00000 0.00000 157 14 O 1S 0.00086 -0.01615 0.00000 -0.01204 -0.00278 158 2S 0.11630 -0.44103 0.00000 -0.16091 -0.18887 159 2PX -0.06055 0.19521 0.00000 -0.00634 0.11367 160 2PY 0.03125 0.03184 0.00000 0.03572 0.05703 161 2PZ 0.00000 0.00000 -0.03517 0.00000 0.00000 162 3S -0.28866 1.41681 0.00000 0.88177 0.49478 163 3PX 0.10467 -0.49130 0.00000 -0.25537 -0.25392 164 3PY -0.05170 -0.19919 0.00000 -0.12216 -0.21931 165 3PZ 0.00000 0.00000 0.08402 0.00000 0.00000 166 4XX 0.03647 -0.01010 0.00000 0.00262 0.05339 167 4YY -0.08914 -0.53009 0.00000 -0.44921 -0.22641 168 4ZZ 0.10027 0.29025 0.00000 0.36147 0.09266 169 4XY -0.02392 0.13378 0.00000 0.03684 0.21548 170 4XZ 0.00000 0.00000 -0.11346 0.00000 0.00000 171 4YZ 0.00000 0.00000 -0.31384 0.00000 0.00000 172 15 H 1S -0.10387 -0.27996 0.00000 -0.31065 -0.09048 173 2S 0.02597 -0.43131 0.00000 -0.25949 -0.21680 174 16 H 1S -0.43941 -0.02487 0.00000 0.10495 -0.30608 175 2S -0.33056 0.23733 0.00000 0.34651 -0.29319 176 17 H 1S 0.26969 -0.06665 0.00000 -0.00208 0.15891 177 2S 0.08383 -0.04586 0.00000 0.02478 -0.05893 178 18 H 1S 0.01005 -0.12504 -0.26876 0.08459 0.18887 179 2S -0.00250 -0.02382 -0.02806 -0.02658 0.05770 180 19 H 1S 0.01005 -0.12504 0.26876 0.08459 0.18887 181 2S -0.00250 -0.02382 0.02806 -0.02658 0.05770 141 142 143 144 145 V V V V V Eigenvalues -- 2.16037 2.17293 2.26805 2.26878 2.30451 1 1 C 1S 0.00908 0.00000 0.00000 0.02198 0.00000 2 2S 0.25680 0.00000 0.00000 0.11165 0.00000 3 2PX 0.04723 0.00000 0.00000 -0.07236 0.00000 4 2PY -0.06329 0.00000 0.00000 0.08680 0.00000 5 2PZ 0.00000 0.12177 0.05083 0.00000 0.05496 6 3S -0.34001 0.00000 0.00000 -0.74031 0.00000 7 3PX -0.27419 0.00000 0.00000 -0.99380 0.00000 8 3PY 0.27790 0.00000 0.00000 0.01788 0.00000 9 3PZ 0.00000 0.55202 -0.11585 0.00000 0.10841 10 4XX 0.14876 0.00000 0.00000 0.75485 0.00000 11 4YY -0.39226 0.00000 0.00000 -0.15135 0.00000 12 4ZZ 0.28188 0.00000 0.00000 -0.57759 0.00000 13 4XY 0.35546 0.00000 0.00000 0.15845 0.00000 14 4XZ 0.00000 0.69911 0.02749 0.00000 0.20839 15 4YZ 0.00000 0.17283 0.64396 0.00000 0.29043 16 2 O 1S -0.03164 0.00000 0.00000 -0.03151 0.00000 17 2S -0.00822 0.00000 0.00000 -0.57588 0.00000 18 2PX -0.06410 0.00000 0.00000 -0.10629 0.00000 19 2PY 0.24992 0.00000 0.00000 -0.04304 0.00000 20 2PZ 0.00000 0.11657 -0.06602 0.00000 0.03595 21 3S 0.68926 0.00000 0.00000 2.11637 0.00000 22 3PX 0.20389 0.00000 0.00000 0.77472 0.00000 23 3PY -0.23051 0.00000 0.00000 0.47160 0.00000 24 3PZ 0.00000 -0.31155 0.35939 0.00000 -0.07245 25 4XX 0.01187 0.00000 0.00000 -0.02698 0.00000 26 4YY -0.14902 0.00000 0.00000 -0.07522 0.00000 27 4ZZ 0.07592 0.00000 0.00000 -0.07326 0.00000 28 4XY 0.03195 0.00000 0.00000 0.12918 0.00000 29 4XZ 0.00000 -0.04673 0.22868 0.00000 -0.17768 30 4YZ 0.00000 -0.45807 0.36355 0.00000 0.00439 31 3 C 1S -0.02110 0.00000 0.00000 0.01122 0.00000 32 2S -0.43906 0.00000 0.00000 -0.02484 0.00000 33 2PX -0.09151 0.00000 0.00000 0.17610 0.00000 34 2PY -0.00451 0.00000 0.00000 -0.03918 0.00000 35 2PZ 0.00000 0.06764 -0.02476 0.00000 0.11354 36 3S -0.46893 0.00000 0.00000 -1.59462 0.00000 37 3PX 0.44974 0.00000 0.00000 1.12894 0.00000 38 3PY 0.82600 0.00000 0.00000 -0.16490 0.00000 39 3PZ 0.00000 0.04522 -0.16131 0.00000 0.11744 40 4XX 0.02229 0.00000 0.00000 0.03268 0.00000 41 4YY 0.22191 0.00000 0.00000 -0.12643 0.00000 42 4ZZ -0.33735 0.00000 0.00000 0.15223 0.00000 43 4XY 0.19024 0.00000 0.00000 0.23991 0.00000 44 4XZ 0.00000 0.12103 0.43880 0.00000 0.12044 45 4YZ 0.00000 -0.02566 0.25703 0.00000 0.28835 46 4 C 1S -0.01042 0.00000 0.00000 0.00132 0.00000 47 2S -0.17319 0.00000 0.00000 -0.12552 0.00000 48 2PX 0.27001 0.00000 0.00000 0.03967 0.00000 49 2PY 0.11422 0.00000 0.00000 0.15156 0.00000 50 2PZ 0.00000 -0.00349 -0.07064 0.00000 0.00347 51 3S 0.46729 0.00000 0.00000 -1.04808 0.00000 52 3PX 0.25105 0.00000 0.00000 -1.51070 0.00000 53 3PY -0.47374 0.00000 0.00000 0.13993 0.00000 54 3PZ 0.00000 -0.09979 -0.04185 0.00000 -0.09077 55 4XX -0.04016 0.00000 0.00000 -0.21199 0.00000 56 4YY 0.18500 0.00000 0.00000 0.23046 0.00000 57 4ZZ -0.15671 0.00000 0.00000 -0.08639 0.00000 58 4XY 0.11986 0.00000 0.00000 -0.04798 0.00000 59 4XZ 0.00000 -0.04002 0.07181 0.00000 0.52659 60 4YZ 0.00000 0.16662 0.22968 0.00000 0.19919 61 5 C 1S 0.01444 0.00000 0.00000 -0.01511 0.00000 62 2S 0.30985 0.00000 0.00000 -0.03863 0.00000 63 2PX -0.08422 0.00000 0.00000 -0.07419 0.00000 64 2PY -0.16472 0.00000 0.00000 0.03061 0.00000 65 2PZ 0.00000 0.00173 -0.04020 0.00000 -0.05957 66 3S -0.16141 0.00000 0.00000 1.55208 0.00000 67 3PX 1.41544 0.00000 0.00000 -0.72058 0.00000 68 3PY 0.79378 0.00000 0.00000 0.96999 0.00000 69 3PZ 0.00000 -0.04054 -0.04856 0.00000 0.04893 70 4XX -0.04945 0.00000 0.00000 0.15382 0.00000 71 4YY -0.14830 0.00000 0.00000 -0.10074 0.00000 72 4ZZ 0.28842 0.00000 0.00000 -0.02075 0.00000 73 4XY 0.23815 0.00000 0.00000 -0.06657 0.00000 74 4XZ 0.00000 -0.12789 -0.12854 0.00000 0.15073 75 4YZ 0.00000 0.07916 0.40035 0.00000 -0.37045 76 6 C 1S 0.01880 0.00000 0.00000 -0.01856 0.00000 77 2S 0.34404 0.00000 0.00000 0.00905 0.00000 78 2PX -0.12490 0.00000 0.00000 -0.05144 0.00000 79 2PY 0.10521 0.00000 0.00000 0.05108 0.00000 80 2PZ 0.00000 0.01841 0.04278 0.00000 -0.09859 81 3S 0.07908 0.00000 0.00000 0.38099 0.00000 82 3PX 0.12446 0.00000 0.00000 0.28929 0.00000 83 3PY -0.13751 0.00000 0.00000 0.03101 0.00000 84 3PZ 0.00000 0.21010 0.12502 0.00000 -0.22287 85 4XX 0.10171 0.00000 0.00000 0.04732 0.00000 86 4YY -0.30631 0.00000 0.00000 0.11783 0.00000 87 4ZZ 0.29720 0.00000 0.00000 -0.19825 0.00000 88 4XY -0.13850 0.00000 0.00000 0.19933 0.00000 89 4XZ 0.00000 -0.38242 -0.12985 0.00000 0.45909 90 4YZ 0.00000 -0.08876 0.37594 0.00000 0.11021 91 7 C 1S 0.00310 0.00000 0.00000 -0.02447 0.00000 92 2S 0.03458 0.00000 0.00000 -0.36163 0.00000 93 2PX 0.28088 0.00000 0.00000 -0.15252 0.00000 94 2PY 0.03465 0.00000 0.00000 -0.15847 0.00000 95 2PZ 0.00000 -0.04081 0.05330 0.00000 0.01153 96 3S -0.44665 0.00000 0.00000 2.32235 0.00000 97 3PX -0.06678 0.00000 0.00000 -0.95663 0.00000 98 3PY -0.40194 0.00000 0.00000 0.61709 0.00000 99 3PZ 0.00000 -0.26752 -0.03650 0.00000 0.13104 100 4XX -0.05155 0.00000 0.00000 0.07462 0.00000 101 4YY 0.01070 0.00000 0.00000 0.06943 0.00000 102 4ZZ 0.01895 0.00000 0.00000 -0.20662 0.00000 103 4XY -0.09218 0.00000 0.00000 -0.13573 0.00000 104 4XZ 0.00000 0.02566 -0.07174 0.00000 0.54332 105 4YZ 0.00000 -0.41436 -0.04330 0.00000 0.32462 106 8 C 1S -0.02688 0.00000 0.00000 0.01552 0.00000 107 2S -0.36396 0.00000 0.00000 0.27231 0.00000 108 2PX -0.01520 0.00000 0.00000 -0.04194 0.00000 109 2PY -0.11552 0.00000 0.00000 0.09373 0.00000 110 2PZ 0.00000 0.02302 -0.02823 0.00000 0.07266 111 3S 1.19107 0.00000 0.00000 -1.44410 0.00000 112 3PX 0.57264 0.00000 0.00000 -1.92377 0.00000 113 3PY 0.95509 0.00000 0.00000 0.43819 0.00000 114 3PZ 0.00000 0.17335 0.04794 0.00000 0.00711 115 4XX 0.14624 0.00000 0.00000 0.06494 0.00000 116 4YY 0.08316 0.00000 0.00000 -0.19826 0.00000 117 4ZZ -0.23873 0.00000 0.00000 0.12985 0.00000 118 4XY -0.28429 0.00000 0.00000 -0.05368 0.00000 119 4XZ 0.00000 0.14974 -0.08656 0.00000 0.17648 120 4YZ 0.00000 -0.24896 0.34603 0.00000 -0.12011 121 9 O 1S -0.01859 0.00000 0.00000 0.00457 0.00000 122 2S -0.16139 0.00000 0.00000 0.27098 0.00000 123 2PX 0.02668 0.00000 0.00000 -0.00353 0.00000 124 2PY 0.03771 0.00000 0.00000 0.08724 0.00000 125 2PZ 0.00000 0.02700 -0.00847 0.00000 0.00286 126 3S 0.74878 0.00000 0.00000 -0.78800 0.00000 127 3PX 0.04047 0.00000 0.00000 0.22697 0.00000 128 3PY 0.14903 0.00000 0.00000 -0.42552 0.00000 129 3PZ 0.00000 -0.09508 0.05005 0.00000 -0.01451 130 4XX 0.09153 0.00000 0.00000 0.28162 0.00000 131 4YY -0.11541 0.00000 0.00000 -0.32733 0.00000 132 4ZZ -0.06530 0.00000 0.00000 0.11275 0.00000 133 4XY -0.09680 0.00000 0.00000 0.03176 0.00000 134 4XZ 0.00000 -0.18482 0.20135 0.00000 -0.06163 135 4YZ 0.00000 -0.04049 0.05088 0.00000 0.03185 136 10 H 1S -0.18304 0.00000 0.00000 0.12389 0.00000 137 2S 0.02628 0.00000 0.00000 0.12629 0.00000 138 11 H 1S -0.06640 0.00000 0.00000 -0.11449 0.00000 139 2S -0.07185 0.00000 0.00000 0.13462 0.00000 140 12 H 1S -0.13020 0.00000 0.00000 -0.02140 0.00000 141 2S -0.03129 0.00000 0.00000 -0.11075 0.00000 142 13 C 1S 0.02528 0.00000 0.00000 0.00604 0.00000 143 2S 0.05669 0.00000 0.00000 0.05738 0.00000 144 2PX 0.00454 0.00000 0.00000 0.01765 0.00000 145 2PY 0.09341 0.00000 0.00000 -0.01485 0.00000 146 2PZ 0.00000 -0.00516 -0.04867 0.00000 0.07195 147 3S -1.26101 0.00000 0.00000 -0.54201 0.00000 148 3PX 0.12165 0.00000 0.00000 0.25730 0.00000 149 3PY 0.72723 0.00000 0.00000 0.12141 0.00000 150 3PZ 0.00000 0.02659 -0.05326 0.00000 0.06542 151 4XX -0.19721 0.00000 0.00000 -0.05161 0.00000 152 4YY 0.10316 0.00000 0.00000 0.00392 0.00000 153 4ZZ 0.12139 0.00000 0.00000 0.05733 0.00000 154 4XY 0.01140 0.00000 0.00000 -0.07346 0.00000 155 4XZ 0.00000 -0.03687 -0.04704 0.00000 0.07426 156 4YZ 0.00000 -0.07202 0.07826 0.00000 -0.11366 157 14 O 1S -0.00321 0.00000 0.00000 -0.00240 0.00000 158 2S 0.04495 0.00000 0.00000 -0.04141 0.00000 159 2PX -0.11800 0.00000 0.00000 0.00761 0.00000 160 2PY 0.06618 0.00000 0.00000 0.02557 0.00000 161 2PZ 0.00000 0.00834 -0.01580 0.00000 0.01583 162 3S 0.27806 0.00000 0.00000 0.10338 0.00000 163 3PX -0.07733 0.00000 0.00000 -0.07214 0.00000 164 3PY -0.13321 0.00000 0.00000 -0.05924 0.00000 165 3PZ 0.00000 -0.01362 0.06995 0.00000 -0.08866 166 4XX 0.04712 0.00000 0.00000 -0.02946 0.00000 167 4YY -0.12619 0.00000 0.00000 0.04219 0.00000 168 4ZZ 0.13753 0.00000 0.00000 -0.03274 0.00000 169 4XY 0.08795 0.00000 0.00000 0.00371 0.00000 170 4XZ 0.00000 0.00323 -0.16125 0.00000 0.21309 171 4YZ 0.00000 0.07015 -0.00394 0.00000 -0.00102 172 15 H 1S -0.09588 0.00000 0.00000 0.02259 0.00000 173 2S -0.13768 0.00000 0.00000 0.00816 0.00000 174 16 H 1S -0.05921 0.00000 0.00000 -0.28902 0.00000 175 2S 0.18625 0.00000 0.00000 0.24410 0.00000 176 17 H 1S -0.12042 0.00000 0.00000 -0.60441 0.00000 177 2S -0.03292 0.00000 0.00000 -0.15495 0.00000 178 18 H 1S -0.11124 -0.44180 -0.25391 0.39918 -0.21841 179 2S 0.06459 -0.04747 0.15953 0.07398 0.05529 180 19 H 1S -0.11124 0.44180 0.25391 0.39918 0.21841 181 2S 0.06459 0.04747 -0.15953 0.07398 -0.05529 146 147 148 149 150 V V V V V Eigenvalues -- 2.32438 2.33788 2.34353 2.37197 2.40954 1 1 C 1S 0.00462 -0.01601 0.00000 0.00000 -0.00104 2 2S -0.01970 -0.17335 0.00000 0.00000 0.09544 3 2PX 0.03315 -0.01250 0.00000 0.00000 0.03230 4 2PY 0.02999 0.03227 0.00000 0.00000 -0.09797 5 2PZ 0.00000 0.00000 0.02170 -0.01719 0.00000 6 3S 0.01167 0.32561 0.00000 0.00000 0.13117 7 3PX 0.27900 0.16913 0.00000 0.00000 -0.11360 8 3PY 0.11475 -0.11560 0.00000 0.00000 -0.09463 9 3PZ 0.00000 0.00000 0.20551 -0.03937 0.00000 10 4XX -0.48614 -0.23854 0.00000 0.00000 0.24118 11 4YY 0.05177 0.19989 0.00000 0.00000 -0.04258 12 4ZZ 0.44880 0.03305 0.00000 0.00000 -0.21043 13 4XY 0.11747 0.12221 0.00000 0.00000 -0.22038 14 4XZ 0.00000 0.00000 0.19295 -0.07631 0.00000 15 4YZ 0.00000 0.00000 -0.25760 -0.08137 0.00000 16 2 O 1S 0.00396 0.00143 0.00000 0.00000 0.01297 17 2S 0.17315 -0.11481 0.00000 0.00000 0.15435 18 2PX 0.06044 -0.03155 0.00000 0.00000 -0.00826 19 2PY 0.04623 -0.10196 0.00000 0.00000 0.04245 20 2PZ 0.00000 0.00000 0.07474 -0.02129 0.00000 21 3S -0.37169 0.08050 0.00000 0.00000 -0.49008 22 3PX -0.21437 0.24886 0.00000 0.00000 -0.11264 23 3PY -0.22040 0.34407 0.00000 0.00000 -0.31739 24 3PZ 0.00000 0.00000 -0.31954 0.07248 0.00000 25 4XX 0.04727 0.01582 0.00000 0.00000 -0.01998 26 4YY 0.07511 0.10850 0.00000 0.00000 -0.13370 27 4ZZ -0.05979 -0.13719 0.00000 0.00000 0.19905 28 4XY -0.06491 0.32950 0.00000 0.00000 -0.22174 29 4XZ 0.00000 0.00000 -0.32372 0.13973 0.00000 30 4YZ 0.00000 0.00000 -0.35886 -0.00196 0.00000 31 3 C 1S 0.02299 -0.01528 0.00000 0.00000 0.01492 32 2S 0.31871 -0.16521 0.00000 0.00000 0.05768 33 2PX 0.18866 -0.09686 0.00000 0.00000 -0.14706 34 2PY 0.08642 -0.18726 0.00000 0.00000 0.03237 35 2PZ 0.00000 0.00000 0.00330 0.02994 0.00000 36 3S -1.90358 0.74120 0.00000 0.00000 -1.45960 37 3PX -0.10930 -0.43819 0.00000 0.00000 -0.37087 38 3PY 2.56709 -2.97336 0.00000 0.00000 0.92823 39 3PZ 0.00000 0.00000 0.07123 -0.09620 0.00000 40 4XX 0.00576 -0.11961 0.00000 0.00000 0.04015 41 4YY -0.05859 0.15475 0.00000 0.00000 -0.21196 42 4ZZ 0.11722 -0.01621 0.00000 0.00000 0.07502 43 4XY 0.02341 -0.19398 0.00000 0.00000 -0.14683 44 4XZ 0.00000 0.00000 -0.31324 0.09880 0.00000 45 4YZ 0.00000 0.00000 0.40428 -0.14523 0.00000 46 4 C 1S 0.01882 -0.05848 0.00000 0.00000 0.00663 47 2S 0.09451 -0.42281 0.00000 0.00000 0.10569 48 2PX 0.01410 -0.13007 0.00000 0.00000 -0.05697 49 2PY 0.00363 -0.03754 0.00000 0.00000 -0.10020 50 2PZ 0.00000 0.00000 -0.03824 0.04984 0.00000 51 3S -0.50204 3.47477 0.00000 0.00000 -0.43601 52 3PX 1.30304 -0.55699 0.00000 0.00000 -0.29435 53 3PY -0.20496 -1.19730 0.00000 0.00000 -0.78448 54 3PZ 0.00000 0.00000 -0.01995 0.17954 0.00000 55 4XX -0.26088 0.20494 0.00000 0.00000 0.08778 56 4YY 0.15899 0.31599 0.00000 0.00000 -0.09196 57 4ZZ 0.17075 -0.52355 0.00000 0.00000 0.06082 58 4XY -0.27593 -0.03535 0.00000 0.00000 0.15348 59 4XZ 0.00000 0.00000 -0.01241 0.38737 0.00000 60 4YZ 0.00000 0.00000 -0.07706 -0.23119 0.00000 61 5 C 1S 0.01969 -0.02952 0.00000 0.00000 0.00098 62 2S 0.12488 -0.06411 0.00000 0.00000 -0.18865 63 2PX -0.03934 0.18426 0.00000 0.00000 -0.06986 64 2PY 0.16831 0.05268 0.00000 0.00000 0.08319 65 2PZ 0.00000 0.00000 -0.05142 -0.03290 0.00000 66 3S -1.00943 0.52629 0.00000 0.00000 -0.35437 67 3PX 0.87305 2.13446 0.00000 0.00000 0.29787 68 3PY 0.87883 1.45190 0.00000 0.00000 2.15219 69 3PZ 0.00000 0.00000 -0.03418 -0.10203 0.00000 70 4XX 0.03938 0.08440 0.00000 0.00000 0.08564 71 4YY -0.25531 0.12132 0.00000 0.00000 -0.08875 72 4ZZ 0.21154 -0.25963 0.00000 0.00000 -0.05901 73 4XY 0.17011 0.03491 0.00000 0.00000 0.22481 74 4XZ 0.00000 0.00000 -0.09514 0.69807 0.00000 75 4YZ 0.00000 0.00000 0.40382 0.29124 0.00000 76 6 C 1S -0.03588 -0.01720 0.00000 0.00000 -0.03057 77 2S -0.09516 -0.17971 0.00000 0.00000 -0.32446 78 2PX -0.02403 -0.06634 0.00000 0.00000 0.07873 79 2PY 0.24403 -0.16574 0.00000 0.00000 0.19003 80 2PZ 0.00000 0.00000 0.02760 -0.01283 0.00000 81 3S 1.48746 0.83348 0.00000 0.00000 2.16393 82 3PX -0.48610 -0.71651 0.00000 0.00000 -0.47602 83 3PY -0.06328 0.29981 0.00000 0.00000 1.21071 84 3PZ 0.00000 0.00000 -0.01479 0.12162 0.00000 85 4XX 0.00179 0.27803 0.00000 0.00000 -0.00176 86 4YY 0.30228 -0.05630 0.00000 0.00000 0.22947 87 4ZZ -0.30674 -0.16436 0.00000 0.00000 -0.23458 88 4XY 0.06598 -0.16287 0.00000 0.00000 -0.29148 89 4XZ 0.00000 0.00000 0.14744 -0.20551 0.00000 90 4YZ 0.00000 0.00000 0.50641 0.17417 0.00000 91 7 C 1S -0.05560 0.01904 0.00000 0.00000 -0.01694 92 2S -0.49271 0.11666 0.00000 0.00000 0.13938 93 2PX -0.17063 -0.00078 0.00000 0.00000 -0.08193 94 2PY -0.13263 -0.02852 0.00000 0.00000 0.13616 95 2PZ 0.00000 0.00000 0.09416 -0.03013 0.00000 96 3S 2.54925 -1.45888 0.00000 0.00000 -0.01513 97 3PX -1.86237 0.59328 0.00000 0.00000 0.14407 98 3PY 0.05807 0.08184 0.00000 0.00000 -0.37985 99 3PZ 0.00000 0.00000 0.11310 -0.12491 0.00000 100 4XX 0.43475 -0.21002 0.00000 0.00000 0.31711 101 4YY 0.01782 0.03443 0.00000 0.00000 -0.18375 102 4ZZ -0.53516 0.19127 0.00000 0.00000 -0.12403 103 4XY -0.23604 -0.18436 0.00000 0.00000 0.15892 104 4XZ 0.00000 0.00000 -0.00426 0.24244 0.00000 105 4YZ 0.00000 0.00000 0.28288 -0.10412 0.00000 106 8 C 1S -0.00100 0.03261 0.00000 0.00000 -0.01814 107 2S -0.10058 0.32796 0.00000 0.00000 -0.22108 108 2PX -0.29791 0.11008 0.00000 0.00000 -0.11558 109 2PY -0.00666 -0.07250 0.00000 0.00000 0.12422 110 2PZ 0.00000 0.00000 0.08558 0.03420 0.00000 111 3S 0.51169 -2.02622 0.00000 0.00000 1.49403 112 3PX -2.31358 1.09199 0.00000 0.00000 -0.17064 113 3PY 2.65271 -2.29089 0.00000 0.00000 0.91354 114 3PZ 0.00000 0.00000 0.03441 0.12117 0.00000 115 4XX -0.02705 -0.01279 0.00000 0.00000 -0.20881 116 4YY -0.05452 -0.28011 0.00000 0.00000 0.28192 117 4ZZ -0.00672 0.24799 0.00000 0.00000 -0.09939 118 4XY -0.00095 -0.07456 0.00000 0.00000 0.14529 119 4XZ 0.00000 0.00000 -0.44909 0.15382 0.00000 120 4YZ 0.00000 0.00000 0.15342 -0.30731 0.00000 121 9 O 1S 0.01012 -0.00469 0.00000 0.00000 0.00764 122 2S 0.21905 0.13408 0.00000 0.00000 -0.06899 123 2PX -0.03495 0.10351 0.00000 0.00000 -0.06163 124 2PY 0.10882 0.01558 0.00000 0.00000 -0.02807 125 2PZ 0.00000 0.00000 0.02037 0.01394 0.00000 126 3S -0.51934 -0.20092 0.00000 0.00000 0.02751 127 3PX 0.46339 -0.32713 0.00000 0.00000 0.12089 128 3PY -0.68049 0.22599 0.00000 0.00000 -0.08181 129 3PZ 0.00000 0.00000 -0.10477 -0.07469 0.00000 130 4XX 0.16723 -0.05312 0.00000 0.00000 -0.09569 131 4YY -0.42588 0.12317 0.00000 0.00000 0.08531 132 4ZZ 0.32609 -0.03436 0.00000 0.00000 0.01725 133 4XY 0.09202 0.01329 0.00000 0.00000 0.07027 134 4XZ 0.00000 0.00000 -0.14388 -0.15888 0.00000 135 4YZ 0.00000 0.00000 -0.28586 -0.03017 0.00000 136 10 H 1S 0.34002 -0.06773 0.00000 0.00000 0.09445 137 2S 0.00200 -0.03165 0.00000 0.00000 -0.02625 138 11 H 1S -0.18710 0.02593 0.00000 0.00000 0.09418 139 2S 0.03675 0.07520 0.00000 0.00000 -0.13412 140 12 H 1S -0.01425 -0.15149 0.00000 0.00000 -0.13566 141 2S 0.08025 0.26309 0.00000 0.00000 0.18555 142 13 C 1S 0.02283 0.07569 0.00000 0.00000 0.07498 143 2S 0.12015 0.29777 0.00000 0.00000 0.13146 144 2PX 0.00945 0.02437 0.00000 0.00000 0.03676 145 2PY 0.02653 0.06189 0.00000 0.00000 0.10237 146 2PZ 0.00000 0.00000 -0.06795 -0.11822 0.00000 147 3S -0.87481 -2.94080 0.00000 0.00000 -1.57405 148 3PX 0.45724 0.52598 0.00000 0.00000 0.32888 149 3PY 0.31330 1.25538 0.00000 0.00000 0.58861 150 3PZ 0.00000 0.00000 -0.06007 -0.17573 0.00000 151 4XX -0.09180 -0.29809 0.00000 0.00000 -0.65121 152 4YY -0.07168 -0.32245 0.00000 0.00000 0.35227 153 4ZZ 0.19133 0.75243 0.00000 0.00000 0.48792 154 4XY -0.03067 -0.09033 0.00000 0.00000 0.33341 155 4XZ 0.00000 0.00000 -0.08899 0.00546 0.00000 156 4YZ 0.00000 0.00000 0.08972 0.49571 0.00000 157 14 O 1S -0.00117 -0.01020 0.00000 0.00000 -0.00283 158 2S 0.05761 0.01186 0.00000 0.00000 0.40066 159 2PX -0.03222 -0.15701 0.00000 0.00000 -0.43416 160 2PY 0.03265 0.06837 0.00000 0.00000 0.10950 161 2PZ 0.00000 0.00000 -0.01625 -0.03441 0.00000 162 3S -0.08445 0.61629 0.00000 0.00000 -0.09753 163 3PX -0.01764 -0.20770 0.00000 0.00000 0.12546 164 3PY -0.09777 -0.18123 0.00000 0.00000 -0.20295 165 3PZ 0.00000 0.00000 0.09300 0.16573 0.00000 166 4XX 0.02312 0.00013 0.00000 0.00000 0.05667 167 4YY 0.02507 0.10215 0.00000 0.00000 -0.01048 168 4ZZ -0.03266 -0.07231 0.00000 0.00000 0.20672 169 4XY 0.07594 0.12662 0.00000 0.00000 0.25035 170 4XZ 0.00000 0.00000 -0.20909 -0.34278 0.00000 171 4YZ 0.00000 0.00000 0.00345 -0.16395 0.00000 172 15 H 1S 0.08157 0.24667 0.00000 0.00000 -0.04623 173 2S -0.07155 -0.19791 0.00000 0.00000 -0.02769 174 16 H 1S -0.05127 -0.28280 0.00000 0.00000 0.20795 175 2S 0.16748 0.22499 0.00000 0.00000 0.26759 176 17 H 1S 0.37108 0.13380 0.00000 0.00000 -0.17579 177 2S -0.00176 -0.01460 0.00000 0.00000 -0.01395 178 18 H 1S -0.24292 -0.05367 -0.00666 0.06485 0.10641 179 2S 0.01850 -0.02288 -0.07893 -0.01624 -0.03928 180 19 H 1S -0.24292 -0.05367 0.00666 -0.06485 0.10641 181 2S 0.01850 -0.02288 0.07893 0.01624 -0.03928 151 152 153 154 155 V V V V V Eigenvalues -- 2.45128 2.47406 2.47994 2.57113 2.62120 1 1 C 1S -0.00799 0.00000 -0.01345 -0.00830 0.00000 2 2S 0.04343 0.00000 -0.13029 -0.00999 0.00000 3 2PX -0.00102 0.00000 -0.03162 0.00829 0.00000 4 2PY -0.13900 0.00000 0.03773 -0.04666 0.00000 5 2PZ 0.00000 0.01762 0.00000 0.00000 -0.01465 6 3S 0.39361 0.00000 0.20625 0.32837 0.00000 7 3PX 0.23812 0.00000 0.18089 0.21655 0.00000 8 3PY 0.01008 0.00000 -0.02604 -0.15930 0.00000 9 3PZ 0.00000 -0.01717 0.00000 0.00000 -0.09195 10 4XX 0.30330 0.00000 0.18787 0.05821 0.00000 11 4YY -0.18048 0.00000 -0.10639 -0.03098 0.00000 12 4ZZ -0.14360 0.00000 -0.09865 -0.04522 0.00000 13 4XY -0.28218 0.00000 -0.08280 -0.15107 0.00000 14 4XZ 0.00000 0.10143 0.00000 0.00000 -0.13185 15 4YZ 0.00000 0.58571 0.00000 0.00000 -0.21056 16 2 O 1S 0.00712 0.00000 0.00209 0.01152 0.00000 17 2S 0.62411 0.00000 0.09568 -0.33120 0.00000 18 2PX 0.14328 0.00000 -0.00986 -0.15030 0.00000 19 2PY 0.09236 0.00000 -0.03758 0.09101 0.00000 20 2PZ 0.00000 -0.01199 0.00000 0.00000 -0.03205 21 3S -1.74854 0.00000 -0.28238 0.80988 0.00000 22 3PX -0.72791 0.00000 -0.19303 0.42025 0.00000 23 3PY -0.58009 0.00000 0.34542 -0.39555 0.00000 24 3PZ 0.00000 0.06685 0.00000 0.00000 0.20985 25 4XX -0.12553 0.00000 -0.11322 0.15947 0.00000 26 4YY -0.09920 0.00000 0.04201 -0.14776 0.00000 27 4ZZ 0.27424 0.00000 0.06629 -0.00030 0.00000 28 4XY -0.39057 0.00000 -0.00514 -0.17700 0.00000 29 4XZ 0.00000 -0.33331 0.00000 0.00000 0.52783 30 4YZ 0.00000 0.43542 0.00000 0.00000 -0.10912 31 3 C 1S 0.01609 0.00000 -0.05685 -0.04974 0.00000 32 2S 0.60565 0.00000 -0.24883 -0.57351 0.00000 33 2PX -0.00572 0.00000 -0.06260 0.16009 0.00000 34 2PY 0.26995 0.00000 0.03494 0.10131 0.00000 35 2PZ 0.00000 0.06398 0.00000 0.00000 -0.01554 36 3S -2.20902 0.00000 2.91558 3.41037 0.00000 37 3PX -1.57995 0.00000 0.50104 2.30241 0.00000 38 3PY 3.13216 0.00000 -2.19430 -0.72713 0.00000 39 3PZ 0.00000 -0.05241 0.00000 0.00000 -0.07076 40 4XX -0.05517 0.00000 0.01920 0.31043 0.00000 41 4YY -0.03890 0.00000 0.39259 -0.02222 0.00000 42 4ZZ 0.02219 0.00000 -0.41869 -0.27075 0.00000 43 4XY 0.07408 0.00000 -0.10025 -0.14237 0.00000 44 4XZ 0.00000 -0.25590 0.00000 0.00000 0.62109 45 4YZ 0.00000 -0.18512 0.00000 0.00000 -0.26877 46 4 C 1S -0.02319 0.00000 -0.02179 0.02614 0.00000 47 2S -0.23900 0.00000 -0.08255 0.17264 0.00000 48 2PX 0.12182 0.00000 0.20331 0.01531 0.00000 49 2PY 0.02073 0.00000 0.01645 0.04551 0.00000 50 2PZ 0.00000 0.05803 0.00000 0.00000 -0.06415 51 3S 2.61785 0.00000 1.10396 -2.57093 0.00000 52 3PX 3.05752 0.00000 -0.06419 -0.09211 0.00000 53 3PY -1.37555 0.00000 0.17586 1.29633 0.00000 54 3PZ 0.00000 0.04966 0.00000 0.00000 -0.04120 55 4XX 0.09230 0.00000 0.17180 0.06544 0.00000 56 4YY 0.09857 0.00000 -0.06915 -0.27272 0.00000 57 4ZZ -0.12694 0.00000 -0.12396 0.15595 0.00000 58 4XY -0.59771 0.00000 -0.09446 -0.19730 0.00000 59 4XZ 0.00000 -0.02333 0.00000 0.00000 -0.13339 60 4YZ 0.00000 -0.17008 0.00000 0.00000 0.23353 61 5 C 1S 0.00021 0.00000 0.00353 0.03604 0.00000 62 2S 0.04657 0.00000 -0.02317 0.21031 0.00000 63 2PX 0.27673 0.00000 0.07474 0.08554 0.00000 64 2PY 0.09673 0.00000 -0.05999 0.16967 0.00000 65 2PZ 0.00000 0.02615 0.00000 0.00000 0.01412 66 3S -1.72518 0.00000 0.58548 -1.23337 0.00000 67 3PX 3.55227 0.00000 0.82028 -1.13868 0.00000 68 3PY 0.19625 0.00000 -0.61654 1.14558 0.00000 69 3PZ 0.00000 0.01958 0.00000 0.00000 0.01503 70 4XX -0.07435 0.00000 -0.14787 0.11159 0.00000 71 4YY 0.02144 0.00000 0.06385 -0.40378 0.00000 72 4ZZ -0.03346 0.00000 0.08060 0.30467 0.00000 73 4XY 0.25112 0.00000 0.17017 -0.20178 0.00000 74 4XZ 0.00000 0.16374 0.00000 0.00000 -0.24560 75 4YZ 0.00000 -0.11074 0.00000 0.00000 0.07440 76 6 C 1S -0.00627 0.00000 0.01320 -0.04423 0.00000 77 2S -0.07466 0.00000 0.09831 -0.17475 0.00000 78 2PX -0.05032 0.00000 0.06721 -0.02491 0.00000 79 2PY 0.01148 0.00000 0.06742 0.12841 0.00000 80 2PZ 0.00000 0.00234 0.00000 0.00000 -0.01449 81 3S 1.40772 0.00000 -1.91483 1.76044 0.00000 82 3PX -1.62166 0.00000 0.46291 -0.30722 0.00000 83 3PY -0.75032 0.00000 -0.28788 1.08938 0.00000 84 3PZ 0.00000 -0.01883 0.00000 0.00000 -0.04877 85 4XX 0.03181 0.00000 0.02045 0.39249 0.00000 86 4YY 0.00927 0.00000 -0.10775 0.05884 0.00000 87 4ZZ 0.02490 0.00000 0.05051 -0.38468 0.00000 88 4XY -0.11477 0.00000 -0.01119 -0.45228 0.00000 89 4XZ 0.00000 -0.03300 0.00000 0.00000 0.16819 90 4YZ 0.00000 -0.24951 0.00000 0.00000 0.18558 91 7 C 1S 0.00670 0.00000 -0.00605 0.01600 0.00000 92 2S 0.16847 0.00000 -0.19842 0.16092 0.00000 93 2PX 0.07800 0.00000 0.00847 -0.01722 0.00000 94 2PY 0.01410 0.00000 0.00603 0.07593 0.00000 95 2PZ 0.00000 0.01433 0.00000 0.00000 0.04340 96 3S -2.12754 0.00000 1.20675 -0.10411 0.00000 97 3PX -0.64565 0.00000 0.29674 0.25757 0.00000 98 3PY -1.54027 0.00000 1.43018 0.22542 0.00000 99 3PZ 0.00000 0.01104 0.00000 0.00000 0.05858 100 4XX -0.01222 0.00000 0.03687 0.12536 0.00000 101 4YY -0.03192 0.00000 0.03653 -0.21981 0.00000 102 4ZZ 0.00517 0.00000 0.00366 0.14750 0.00000 103 4XY -0.05300 0.00000 0.08130 -0.16976 0.00000 104 4XZ 0.00000 -0.33322 0.00000 0.00000 0.07824 105 4YZ 0.00000 0.09303 0.00000 0.00000 0.24857 106 8 C 1S -0.04411 0.00000 0.01095 0.02728 0.00000 107 2S -0.48481 0.00000 0.39897 0.40835 0.00000 108 2PX -0.02444 0.00000 0.00990 -0.13220 0.00000 109 2PY 0.05283 0.00000 -0.27811 -0.04417 0.00000 110 2PZ 0.00000 0.00379 0.00000 0.00000 0.02638 111 3S 3.74523 0.00000 -2.34606 -1.62101 0.00000 112 3PX 0.56378 0.00000 -0.84811 -0.63880 0.00000 113 3PY 2.72342 0.00000 -2.52901 -1.98474 0.00000 114 3PZ 0.00000 0.10807 0.00000 0.00000 0.08087 115 4XX -0.02328 0.00000 0.06648 -0.12033 0.00000 116 4YY 0.27209 0.00000 -0.17455 -0.05553 0.00000 117 4ZZ -0.20839 0.00000 -0.14286 0.12957 0.00000 118 4XY -0.04633 0.00000 0.22460 -0.21527 0.00000 119 4XZ 0.00000 -0.51823 0.00000 0.00000 -0.36457 120 4YZ 0.00000 -0.31664 0.00000 0.00000 -0.54586 121 9 O 1S -0.00551 0.00000 0.04574 -0.00806 0.00000 122 2S -0.35723 0.00000 0.76252 0.38899 0.00000 123 2PX -0.03917 0.00000 -0.01149 0.13435 0.00000 124 2PY -0.03331 0.00000 0.03733 0.05843 0.00000 125 2PZ 0.00000 0.03000 0.00000 0.00000 0.02115 126 3S 1.09695 0.00000 -2.48346 -1.02807 0.00000 127 3PX 0.12828 0.00000 0.02012 -0.52970 0.00000 128 3PY 0.15561 0.00000 -0.74393 -0.09568 0.00000 129 3PZ 0.00000 -0.21294 0.00000 0.00000 -0.20920 130 4XX 0.10656 0.00000 -0.62803 -0.10045 0.00000 131 4YY 0.00489 0.00000 0.09226 0.05268 0.00000 132 4ZZ -0.14545 0.00000 0.74092 0.03052 0.00000 133 4XY -0.11802 0.00000 0.49738 -0.11574 0.00000 134 4XZ 0.00000 -0.36640 0.00000 0.00000 -0.38329 135 4YZ 0.00000 -0.37836 0.00000 0.00000 -0.30993 136 10 H 1S -0.24647 0.00000 1.08878 -0.03498 0.00000 137 2S -0.02864 0.00000 -0.06226 -0.09179 0.00000 138 11 H 1S -0.07361 0.00000 0.14385 0.14631 0.00000 139 2S -0.26443 0.00000 0.29154 0.02247 0.00000 140 12 H 1S 0.08276 0.00000 0.01235 -0.38109 0.00000 141 2S 0.33787 0.00000 -0.03463 0.26810 0.00000 142 13 C 1S 0.02645 0.00000 -0.00343 -0.01915 0.00000 143 2S 0.14890 0.00000 -0.01167 0.08511 0.00000 144 2PX 0.06377 0.00000 0.04605 -0.14875 0.00000 145 2PY 0.08478 0.00000 0.03721 -0.12506 0.00000 146 2PZ 0.00000 0.00811 0.00000 0.00000 0.04258 147 3S -2.01681 0.00000 -0.34885 0.29660 0.00000 148 3PX 0.68006 0.00000 -0.18149 0.37689 0.00000 149 3PY 1.09856 0.00000 0.43056 -0.64784 0.00000 150 3PZ 0.00000 -0.00561 0.00000 0.00000 0.04869 151 4XX 0.27575 0.00000 0.15165 -0.09837 0.00000 152 4YY -0.59056 0.00000 -0.17107 0.13863 0.00000 153 4ZZ 0.29787 0.00000 -0.02211 -0.10391 0.00000 154 4XY -0.27161 0.00000 -0.00830 -0.35519 0.00000 155 4XZ 0.00000 0.06156 0.00000 0.00000 0.08440 156 4YZ 0.00000 0.04914 0.00000 0.00000 -0.10151 157 14 O 1S -0.00519 0.00000 -0.00064 -0.01048 0.00000 158 2S -0.22295 0.00000 -0.15316 0.09346 0.00000 159 2PX 0.20557 0.00000 0.08374 0.03973 0.00000 160 2PY 0.00001 0.00000 -0.01709 -0.03392 0.00000 161 2PZ 0.00000 -0.00130 0.00000 0.00000 0.00069 162 3S 0.37547 0.00000 0.37946 -0.36542 0.00000 163 3PX -0.25986 0.00000 -0.14284 0.07122 0.00000 164 3PY -0.16338 0.00000 -0.04320 0.27365 0.00000 165 3PZ 0.00000 -0.01547 0.00000 0.00000 -0.06136 166 4XX 0.04433 0.00000 0.03624 -0.10624 0.00000 167 4YY -0.01975 0.00000 -0.07760 0.08090 0.00000 168 4ZZ -0.18259 0.00000 -0.00748 -0.08596 0.00000 169 4XY 0.07605 0.00000 0.08586 -0.44114 0.00000 170 4XZ 0.00000 0.04208 0.00000 0.00000 0.12948 171 4YZ 0.00000 -0.03366 0.00000 0.00000 -0.00182 172 15 H 1S 0.29795 0.00000 0.02711 -0.06294 0.00000 173 2S -0.38068 0.00000 -0.17424 0.28877 0.00000 174 16 H 1S -0.06600 0.00000 -0.04799 0.09265 0.00000 175 2S 0.58740 0.00000 -0.15657 -0.40819 0.00000 176 17 H 1S -0.17811 0.00000 -0.11014 -0.02024 0.00000 177 2S 0.12194 0.00000 0.09525 0.08092 0.00000 178 18 H 1S 0.02510 -0.24543 0.02990 -0.01613 0.12962 179 2S -0.13326 0.11480 -0.04272 0.01151 -0.01886 180 19 H 1S 0.02510 0.24543 0.02990 -0.01613 -0.12962 181 2S -0.13326 -0.11480 -0.04272 0.01151 0.01886 156 157 158 159 160 V V V V V Eigenvalues -- 2.62521 2.63384 2.67659 2.71067 2.71811 1 1 C 1S -0.03551 0.00000 -0.00140 0.00552 0.00000 2 2S 0.14898 0.00000 0.24460 0.07126 0.00000 3 2PX 0.12680 0.00000 0.09209 0.03641 0.00000 4 2PY -0.40911 0.00000 -0.22164 -0.07148 0.00000 5 2PZ 0.00000 0.00654 0.00000 0.00000 -0.00894 6 3S 0.98855 0.00000 0.09130 0.15181 0.00000 7 3PX 0.06153 0.00000 -0.32230 -0.04231 0.00000 8 3PY -0.35740 0.00000 -0.11297 -0.18984 0.00000 9 3PZ 0.00000 0.02270 0.00000 0.00000 0.00026 10 4XX -0.12007 0.00000 -0.16745 -0.06031 0.00000 11 4YY 0.39079 0.00000 0.26451 0.08368 0.00000 12 4ZZ -0.30847 0.00000 -0.11082 0.00609 0.00000 13 4XY -0.23459 0.00000 -0.00920 -0.08041 0.00000 14 4XZ 0.00000 -0.00442 0.00000 0.00000 0.01646 15 4YZ 0.00000 -0.16809 0.00000 0.00000 0.16016 16 2 O 1S 0.05594 0.00000 0.01552 0.00299 0.00000 17 2S 0.88638 0.00000 0.35176 -0.45006 0.00000 18 2PX 0.06386 0.00000 0.03027 -0.10122 0.00000 19 2PY -0.03327 0.00000 -0.01000 0.08557 0.00000 20 2PZ 0.00000 0.00985 0.00000 0.00000 -0.00569 21 3S -2.93483 0.00000 -1.06491 1.50544 0.00000 22 3PX -0.54900 0.00000 -0.06966 0.81468 0.00000 23 3PY -0.55257 0.00000 -0.43922 -0.67835 0.00000 24 3PZ 0.00000 -0.01755 0.00000 0.00000 -0.02103 25 4XX -0.13008 0.00000 -0.00580 0.37263 0.00000 26 4YY -0.23801 0.00000 -0.17890 -0.25005 0.00000 27 4ZZ 0.59036 0.00000 0.23344 -0.07303 0.00000 28 4XY 0.26182 0.00000 0.15952 -0.17008 0.00000 29 4XZ 0.00000 0.10727 0.00000 0.00000 -0.17646 30 4YZ 0.00000 -0.18858 0.00000 0.00000 0.18574 31 3 C 1S 0.03142 0.00000 0.05063 0.02684 0.00000 32 2S 0.51413 0.00000 0.37613 -0.49602 0.00000 33 2PX -0.46370 0.00000 -0.10991 0.33305 0.00000 34 2PY 0.00392 0.00000 0.08374 0.16735 0.00000 35 2PZ 0.00000 -0.02314 0.00000 0.00000 0.00171 36 3S -2.46285 0.00000 -4.52583 1.06819 0.00000 37 3PX -2.15247 0.00000 -1.74919 3.05116 0.00000 38 3PY 0.52120 0.00000 2.32342 2.03452 0.00000 39 3PZ 0.00000 -0.01669 0.00000 0.00000 -0.00608 40 4XX -0.07917 0.00000 -0.02908 0.16016 0.00000 41 4YY -0.20799 0.00000 -0.24283 -0.30867 0.00000 42 4ZZ 0.07562 0.00000 0.20791 0.29025 0.00000 43 4XY -0.36479 0.00000 0.04366 0.01750 0.00000 44 4XZ 0.00000 0.18015 0.00000 0.00000 -0.32337 45 4YZ 0.00000 0.34513 0.00000 0.00000 -0.34918 46 4 C 1S -0.05021 0.00000 0.02732 0.05297 0.00000 47 2S -0.35257 0.00000 0.02215 0.32175 0.00000 48 2PX -0.21406 0.00000 -0.22193 -0.20232 0.00000 49 2PY -0.06842 0.00000 -0.02525 0.04099 0.00000 50 2PZ 0.00000 -0.01846 0.00000 0.00000 0.02116 51 3S 3.06907 0.00000 -0.17416 -4.80150 0.00000 52 3PX 0.27879 0.00000 -0.35549 0.48631 0.00000 53 3PY -1.73666 0.00000 -0.86026 2.39985 0.00000 54 3PZ 0.00000 0.03183 0.00000 0.00000 0.04272 55 4XX -0.07231 0.00000 -0.33076 -0.11295 0.00000 56 4YY 0.48954 0.00000 0.16438 -0.19521 0.00000 57 4ZZ -0.34063 0.00000 0.21831 0.27689 0.00000 58 4XY 0.30667 0.00000 0.30329 -0.05649 0.00000 59 4XZ 0.00000 0.33253 0.00000 0.00000 -0.39169 60 4YZ 0.00000 0.04194 0.00000 0.00000 -0.20459 61 5 C 1S 0.01898 0.00000 -0.03857 -0.09912 0.00000 62 2S 0.21300 0.00000 0.17090 -0.44132 0.00000 63 2PX -0.08765 0.00000 -0.03925 0.02136 0.00000 64 2PY 0.04624 0.00000 0.04723 -0.17600 0.00000 65 2PZ 0.00000 0.03112 0.00000 0.00000 0.01611 66 3S -1.66200 0.00000 -0.15049 5.28909 0.00000 67 3PX 0.45761 0.00000 -0.29025 -1.07600 0.00000 68 3PY -0.89384 0.00000 1.08619 -2.27699 0.00000 69 3PZ 0.00000 -0.09646 0.00000 0.00000 -0.08239 70 4XX -0.09182 0.00000 0.33881 0.16407 0.00000 71 4YY -0.00144 0.00000 -0.00198 0.41900 0.00000 72 4ZZ 0.10663 0.00000 -0.29104 -0.60962 0.00000 73 4XY -0.26725 0.00000 -0.05010 -0.20317 0.00000 74 4XZ 0.00000 0.32798 0.00000 0.00000 -0.16452 75 4YZ 0.00000 0.07399 0.00000 0.00000 0.48552 76 6 C 1S 0.03053 0.00000 -0.03509 0.08040 0.00000 77 2S 0.17494 0.00000 -0.19360 0.31837 0.00000 78 2PX 0.03065 0.00000 -0.15967 0.06704 0.00000 79 2PY 0.02605 0.00000 -0.17572 -0.26668 0.00000 80 2PZ 0.00000 0.03144 0.00000 0.00000 0.02301 81 3S -1.38155 0.00000 3.52858 -4.83328 0.00000 82 3PX 0.67643 0.00000 -1.45583 2.22977 0.00000 83 3PY -0.11433 0.00000 -0.25467 -1.36009 0.00000 84 3PZ 0.00000 0.08114 0.00000 0.00000 0.05775 85 4XX -0.21722 0.00000 0.44063 -0.04778 0.00000 86 4YY -0.00650 0.00000 -0.19242 -0.46043 0.00000 87 4ZZ 0.22654 0.00000 -0.18694 0.48599 0.00000 88 4XY -0.21103 0.00000 0.20911 -0.02119 0.00000 89 4XZ 0.00000 -0.20040 0.00000 0.00000 0.02957 90 4YZ 0.00000 -0.17320 0.00000 0.00000 0.44672 91 7 C 1S -0.04732 0.00000 0.06967 -0.02712 0.00000 92 2S -0.24051 0.00000 0.30839 -0.30417 0.00000 93 2PX 0.06621 0.00000 0.13400 0.29179 0.00000 94 2PY 0.10695 0.00000 -0.13355 0.09224 0.00000 95 2PZ 0.00000 0.00723 0.00000 0.00000 -0.00890 96 3S 2.17978 0.00000 -3.88625 3.87499 0.00000 97 3PX -0.61942 0.00000 -0.29546 -0.75638 0.00000 98 3PY 0.74100 0.00000 -2.71014 1.72638 0.00000 99 3PZ 0.00000 -0.02786 0.00000 0.00000 -0.02895 100 4XX 0.08865 0.00000 -0.09540 -0.11247 0.00000 101 4YY 0.36017 0.00000 -0.49253 0.26826 0.00000 102 4ZZ -0.36907 0.00000 0.48099 -0.11110 0.00000 103 4XY -0.16732 0.00000 -0.02495 0.03813 0.00000 104 4XZ 0.00000 -0.35284 0.00000 0.00000 0.38315 105 4YZ 0.00000 -0.10049 0.00000 0.00000 0.02584 106 8 C 1S 0.00274 0.00000 -0.09600 -0.04872 0.00000 107 2S 0.13289 0.00000 -0.82320 0.51287 0.00000 108 2PX -0.20958 0.00000 0.22560 -0.23587 0.00000 109 2PY -0.07057 0.00000 0.16353 -0.11312 0.00000 110 2PZ 0.00000 0.00224 0.00000 0.00000 -0.00400 111 3S 0.37465 0.00000 5.43742 0.22490 0.00000 112 3PX -1.02190 0.00000 1.26489 -3.05302 0.00000 113 3PY 0.87338 0.00000 3.39848 0.14315 0.00000 114 3PZ 0.00000 0.01285 0.00000 0.00000 0.00996 115 4XX -0.29686 0.00000 0.36159 0.11456 0.00000 116 4YY 0.31412 0.00000 0.12702 0.22667 0.00000 117 4ZZ -0.03094 0.00000 -0.54573 -0.47228 0.00000 118 4XY -0.05660 0.00000 -0.14118 -0.27821 0.00000 119 4XZ 0.00000 -0.26994 0.00000 0.00000 0.34489 120 4YZ 0.00000 0.26027 0.00000 0.00000 -0.18630 121 9 O 1S 0.01787 0.00000 0.02304 0.01182 0.00000 122 2S 0.28545 0.00000 -0.28469 0.69953 0.00000 123 2PX 0.05632 0.00000 -0.13272 0.06236 0.00000 124 2PY 0.08064 0.00000 -0.00397 0.09954 0.00000 125 2PZ 0.00000 0.00254 0.00000 0.00000 -0.00266 126 3S -0.74566 0.00000 0.76124 -2.17406 0.00000 127 3PX -0.18700 0.00000 0.78105 -0.43811 0.00000 128 3PY -0.46386 0.00000 -0.11172 -0.89253 0.00000 129 3PZ 0.00000 -0.00936 0.00000 0.00000 0.03167 130 4XX -0.08751 0.00000 0.11018 -0.12466 0.00000 131 4YY -0.00117 0.00000 -0.09704 -0.19682 0.00000 132 4ZZ 0.23067 0.00000 0.16645 0.31843 0.00000 133 4XY -0.12260 0.00000 0.41323 -0.27978 0.00000 134 4XZ 0.00000 0.03708 0.00000 0.00000 0.01643 135 4YZ 0.00000 -0.07080 0.00000 0.00000 0.11114 136 10 H 1S 0.07949 0.00000 0.37020 0.20430 0.00000 137 2S -0.14752 0.00000 0.13828 -0.07752 0.00000 138 11 H 1S -0.24646 0.00000 0.14094 -0.08167 0.00000 139 2S 0.26218 0.00000 -0.69763 0.38288 0.00000 140 12 H 1S 0.02801 0.00000 -0.16623 -0.00481 0.00000 141 2S -0.10561 0.00000 0.24300 -0.54617 0.00000 142 13 C 1S -0.02940 0.00000 0.01450 0.03309 0.00000 143 2S -0.12162 0.00000 -0.00216 0.10488 0.00000 144 2PX -0.14643 0.00000 0.10167 0.02662 0.00000 145 2PY -0.10279 0.00000 0.00646 0.04251 0.00000 146 2PZ 0.00000 0.17352 0.00000 0.00000 0.12688 147 3S 0.81216 0.00000 -0.34586 -0.09700 0.00000 148 3PX -0.65103 0.00000 0.36924 0.00278 0.00000 149 3PY -0.25113 0.00000 -0.22282 0.31731 0.00000 150 3PZ 0.00000 0.19226 0.00000 0.00000 0.15912 151 4XX -0.05784 0.00000 -0.05584 0.01493 0.00000 152 4YY 0.19445 0.00000 0.04890 -0.13944 0.00000 153 4ZZ -0.16354 0.00000 0.08236 0.21260 0.00000 154 4XY -0.07499 0.00000 -0.39661 0.09671 0.00000 155 4XZ 0.00000 0.76320 0.00000 0.00000 0.59857 156 4YZ 0.00000 -0.01837 0.00000 0.00000 -0.08050 157 14 O 1S -0.00294 0.00000 0.00271 0.00051 0.00000 158 2S -0.00357 0.00000 -0.02359 -0.00095 0.00000 159 2PX -0.03394 0.00000 0.05845 -0.03524 0.00000 160 2PY -0.03580 0.00000 0.03127 0.02061 0.00000 161 2PZ 0.00000 -0.00816 0.00000 0.00000 -0.01378 162 3S 0.17816 0.00000 -0.17324 0.10867 0.00000 163 3PX 0.02305 0.00000 0.05618 -0.02679 0.00000 164 3PY 0.24785 0.00000 0.04212 -0.15359 0.00000 165 3PZ 0.00000 -0.34265 0.00000 0.00000 -0.26406 166 4XX -0.03269 0.00000 -0.17072 0.03202 0.00000 167 4YY 0.01021 0.00000 0.18833 -0.01411 0.00000 168 4ZZ 0.02253 0.00000 -0.03708 0.00582 0.00000 169 4XY -0.29066 0.00000 -0.19994 0.16575 0.00000 170 4XZ 0.00000 0.72218 0.00000 0.00000 0.54569 171 4YZ 0.00000 -0.21638 0.00000 0.00000 -0.14432 172 15 H 1S -0.15865 0.00000 -0.04215 0.10302 0.00000 173 2S 0.03780 0.00000 0.22589 -0.12984 0.00000 174 16 H 1S -0.13511 0.00000 0.06094 0.04590 0.00000 175 2S 0.48329 0.00000 0.35043 -0.43579 0.00000 176 17 H 1S -0.05069 0.00000 0.01852 0.03312 0.00000 177 2S -0.11883 0.00000 -0.19056 -0.03829 0.00000 178 18 H 1S 0.04388 0.05350 0.04224 -0.01678 -0.05339 179 2S -0.15548 -0.03336 -0.01261 0.06682 0.01871 180 19 H 1S 0.04388 -0.05350 0.04224 -0.01678 0.05339 181 2S -0.15548 0.03336 -0.01261 0.06682 -0.01871 161 162 163 164 165 V V V V V Eigenvalues -- 2.74447 2.80967 2.85625 2.92421 2.96749 1 1 C 1S -0.04591 0.01158 0.02793 0.01833 -0.02509 2 2S 0.19760 -0.14519 -0.09005 -0.16613 0.12057 3 2PX 0.13239 -0.03919 -0.03854 -0.10883 0.05738 4 2PY -0.45071 0.12938 0.31398 0.25529 -0.24769 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.26119 -0.26688 -0.68814 -0.63274 0.59383 7 3PX 0.32403 -0.00550 -0.20016 -0.08600 0.06553 8 3PY -0.49889 0.02717 0.31054 0.38087 -0.26738 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.14233 0.07379 0.19365 0.09928 -0.18137 11 4YY 0.32317 -0.04548 -0.35098 -0.18980 0.26204 12 4ZZ -0.28556 0.06657 0.16489 0.11841 -0.13763 13 4XY -0.31940 -0.01421 0.09523 0.23563 -0.03843 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 O 1S 0.05495 -0.02735 -0.01581 0.00505 0.04712 17 2S 0.45354 -0.43207 -0.18672 0.21122 0.18891 18 2PX -0.05474 -0.02634 0.05903 -0.01456 -0.03564 19 2PY 0.08160 -0.06933 0.01373 -0.04004 0.02221 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -1.65794 1.32981 0.83555 -0.99341 -0.85603 22 3PX 0.05492 0.67470 -0.42293 -1.02019 0.10345 23 3PY -1.03951 0.31383 0.55475 0.80439 -0.33343 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.17909 0.40478 -0.33494 -0.67708 0.15844 26 4YY -0.43598 -0.14144 0.44057 0.59444 -0.17181 27 4ZZ 0.47733 -0.34111 -0.11298 -0.00269 0.29808 28 4XY 0.10282 -0.15107 -0.30079 0.12235 0.40270 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.06140 0.07483 -0.03460 0.04865 -0.04770 32 2S -0.14060 -0.17035 -0.30356 0.79675 -0.02445 33 2PX -0.05134 0.08453 -0.20492 -0.42653 -0.01766 34 2PY -0.20666 -0.21778 -0.00146 0.01027 -0.17937 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 2.83275 -3.41580 3.36118 -3.73159 2.14297 37 3PX 1.09867 -0.54694 1.27361 -2.98897 0.88502 38 3PY -0.09044 -0.55792 -1.09609 0.88543 -0.60391 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.08571 -0.31578 -0.11256 0.40420 0.16377 41 4YY 0.17431 -0.21525 0.25544 -0.56492 -0.02033 42 4ZZ -0.39040 0.52001 -0.14085 0.13177 -0.25508 43 4XY -0.36363 -0.15474 -0.18851 -0.22258 0.20455 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.01583 -0.07870 0.05160 -0.06460 0.01597 47 2S 0.24793 -0.22323 0.35313 -0.32065 0.07355 48 2PX 0.02815 -0.09857 -0.16264 -0.01760 0.05675 49 2PY -0.05301 -0.13250 -0.02239 -0.10743 0.12612 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -1.43433 3.90682 -3.89209 4.72430 -1.63798 52 3PX 0.51798 0.08379 -1.64700 0.95970 -0.51177 53 3PY 0.92480 -1.29449 1.81444 -2.35340 0.70041 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.19771 0.47858 -0.43764 0.43792 0.11388 56 4YY -0.26416 -0.09741 0.16181 -0.09657 -0.31602 57 4ZZ 0.09042 -0.44437 0.24617 -0.30246 0.09639 58 4XY 0.15346 0.43667 0.41458 -0.00535 0.19830 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00030 0.00037 -0.07473 0.03995 -0.04719 62 2S -0.04114 0.07978 -0.12233 0.18605 -0.23934 63 2PX -0.01249 0.13963 -0.11048 0.15988 0.08972 64 2PY -0.25486 -0.17138 0.12675 -0.20400 0.26680 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 1.02105 0.55508 3.92891 -3.24095 2.33704 67 3PX 0.12490 1.90672 -2.20758 1.77252 -0.43831 68 3PY -0.80259 -1.39937 -0.12466 -0.24531 0.12157 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.07085 0.00503 0.44649 -0.31418 0.45141 71 4YY 0.11486 0.03654 -0.00865 0.12162 -0.31390 72 4ZZ 0.03159 0.03145 -0.38764 0.17125 -0.20953 73 4XY 0.10414 0.20972 0.17734 -0.11922 0.58437 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.01765 0.05956 0.00294 -0.01690 0.02598 77 2S 0.06262 0.34202 0.20515 -0.26468 0.18849 78 2PX -0.13474 0.01544 -0.14896 0.04474 0.15532 79 2PY -0.19083 0.12076 -0.12028 -0.04426 0.40413 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.07057 -2.82466 -1.08769 1.67258 -2.36481 82 3PX -0.25659 0.92565 0.96942 -1.38753 1.28066 83 3PY -1.25051 -1.39103 -0.38953 -0.38658 0.50089 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.33684 0.17099 0.03316 0.39921 -0.36467 86 4YY -0.18581 -0.43616 0.01345 -0.31764 0.20719 87 4ZZ -0.14361 0.33809 -0.00042 -0.07268 0.12731 88 4XY 0.59857 -0.07281 0.37619 -0.01007 -0.34276 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00620 -0.06532 -0.00671 0.01506 -0.04238 92 2S -0.14763 -0.19215 -0.03083 0.12058 -0.10913 93 2PX -0.28258 -0.11664 -0.33525 0.06774 0.11305 94 2PY -0.20940 0.10582 -0.00979 -0.04831 0.12997 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.10284 2.86059 0.99710 -2.05221 2.56630 97 3PX -1.10331 -1.41406 -0.31700 -0.29032 0.59353 98 3PY 0.14872 1.12324 0.91681 -1.18638 1.58371 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.10681 0.69851 0.17177 0.22684 0.11096 101 4YY -0.27688 -0.29751 -0.09802 -0.36877 0.09297 102 4ZZ 0.06646 -0.38103 -0.02744 0.06789 -0.20093 103 4XY -0.45929 -0.10573 -0.50230 0.10729 0.55598 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.05418 0.03432 0.01795 -0.07214 0.01666 107 2S 0.13335 -0.23202 0.36635 0.23740 0.44374 108 2PX -0.14731 -0.17082 -0.41906 -0.41265 -0.11519 109 2PY -0.19424 0.37943 -0.27301 -0.11691 -0.19294 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -2.27319 -2.16717 -2.19549 3.72699 -1.52953 112 3PX -0.73762 -1.02879 -0.62121 0.13208 -0.89433 113 3PY -0.74693 1.23573 -1.86074 1.21818 -1.41942 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.07386 -0.49240 -0.41811 0.27722 0.26819 116 4YY -0.37565 0.18020 0.22515 0.06559 -0.21838 117 4ZZ 0.30805 0.26044 0.01937 -0.46311 -0.00303 118 4XY 0.05365 0.02486 0.39518 0.38391 0.48474 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S -0.00594 -0.01744 0.00817 0.04083 0.01289 122 2S 0.06083 -0.24236 0.24428 0.32999 0.19681 123 2PX 0.06055 -0.05821 0.04473 -0.02279 -0.04609 124 2PY 0.00257 0.03442 -0.07288 -0.04151 -0.06140 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.10807 0.87558 -0.92087 -1.19292 -0.93738 127 3PX -0.28943 0.67939 -0.83174 -0.60421 -0.44775 128 3PY 0.04182 0.13418 -0.03774 -0.68864 -0.31090 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.21752 0.06656 -0.32708 0.00887 0.05783 131 4YY -0.15636 0.02040 0.19687 -0.22865 -0.19733 132 4ZZ -0.07397 -0.14878 0.07151 0.34109 0.07082 133 4XY -0.19036 0.36811 -0.43967 -0.62222 -0.43117 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S -0.27271 0.09158 -0.18802 -0.06566 -0.15604 137 2S -0.10658 0.08363 -0.15973 -0.08480 -0.05203 138 11 H 1S 0.08339 0.14334 0.02954 0.15110 0.08652 139 2S 0.04350 0.22928 0.24990 -0.30862 0.28590 140 12 H 1S -0.00354 -0.09328 0.02917 -0.13086 0.06251 141 2S -0.04544 -0.16085 -0.30426 0.39365 -0.21217 142 13 C 1S -0.01029 -0.01451 0.03130 -0.03159 0.03193 143 2S -0.00947 -0.23753 0.13374 -0.23931 -0.15289 144 2PX 0.03265 -0.10002 0.29574 -0.21743 0.05180 145 2PY 0.06211 0.08517 0.03195 -0.00321 0.14878 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.26584 -0.65657 0.19782 0.17957 -1.09943 148 3PX -0.02798 -0.68679 0.41297 -0.54331 0.11064 149 3PY 0.10053 0.73880 -0.34539 0.10138 0.45708 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.17835 0.11878 0.03241 -0.00442 -0.01788 152 4YY -0.17984 -0.20489 -0.01990 0.03362 -0.15782 153 4ZZ -0.06296 0.01241 0.08195 -0.08479 0.23223 154 4XY 0.29575 -0.18131 -0.43332 0.22101 -0.48386 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.01003 -0.00079 0.00764 0.00467 -0.01252 158 2S -0.08481 -0.36646 0.03988 -0.12429 -0.22520 159 2PX 0.03825 0.08127 0.09919 -0.04655 0.08754 160 2PY 0.01234 -0.02128 0.02358 -0.00960 0.00076 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S -0.00483 1.08308 -0.49561 0.44862 0.66360 163 3PX -0.04357 -0.41742 0.22969 -0.20264 -0.32714 164 3PY -0.21108 0.08054 -0.03214 0.06591 0.07264 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.12109 0.15957 -0.29293 0.23033 0.03286 167 4YY -0.05818 -0.07548 0.21871 -0.08379 -0.01431 168 4ZZ 0.00067 -0.06931 0.03827 -0.02943 -0.12164 169 4XY 0.32642 -0.11864 -0.06339 -0.01036 -0.18775 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.09875 -0.05304 -0.03243 -0.02832 -0.01467 173 2S -0.12951 -0.24430 0.25599 -0.12012 -0.02286 174 16 H 1S 0.16513 0.06901 -0.06668 0.11475 0.15432 175 2S -0.27189 0.11644 -0.41630 0.51304 -0.23743 176 17 H 1S -0.01457 0.01018 -0.04471 -0.01810 0.02045 177 2S -0.02460 0.06046 -0.00462 0.03547 -0.06759 178 18 H 1S -0.02108 0.00949 0.03581 0.00605 -0.01579 179 2S -0.09920 0.05164 0.04099 -0.01837 -0.02626 180 19 H 1S -0.02108 0.00949 0.03581 0.00605 -0.01579 181 2S -0.09920 0.05164 0.04099 -0.01837 -0.02626 166 167 168 169 170 V V V V V Eigenvalues -- 3.01932 3.05417 3.08457 3.26739 3.45518 1 1 C 1S 0.00869 0.00544 -0.00434 -0.01124 0.01604 2 2S 0.07694 0.01148 -0.01988 0.02902 -0.10128 3 2PX 0.02560 -0.02563 0.01529 -0.01103 -0.04822 4 2PY 0.02763 0.14075 0.00901 -0.16465 0.13140 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.23737 -0.44025 0.17917 0.26881 -0.39361 7 3PX -0.26955 -0.06119 0.13150 0.09379 -0.04202 8 3PY 0.04004 0.25657 -0.08951 -0.12943 0.18474 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01399 0.05227 0.06282 -0.14676 0.08395 11 4YY 0.00031 -0.16494 -0.08105 0.23295 -0.07776 12 4ZZ 0.00392 0.03978 -0.00102 -0.05657 0.07060 13 4XY 0.05570 0.10077 -0.12548 0.05354 0.07736 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 O 1S 0.01033 0.01100 -0.02995 0.03815 -0.00059 17 2S -0.06460 0.28231 -0.15764 0.09860 -0.02455 18 2PX -0.00933 -0.02716 0.06290 -0.03213 -0.10300 19 2PY -0.00362 -0.03439 0.02942 -0.00970 -0.02019 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.12064 -0.64621 0.73067 -0.64258 -0.22874 22 3PX 0.00108 -1.08444 0.46538 0.07656 -0.41133 23 3PY 0.13334 0.52548 -0.26136 -0.08973 0.34353 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.02328 -0.74815 0.27965 0.20003 -0.36583 26 4YY 0.08228 0.42208 -0.18830 -0.11747 0.25712 27 4ZZ 0.05046 0.22633 -0.19903 0.18079 -0.03650 28 4XY 0.07116 0.05869 -0.33190 0.47783 -0.03671 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00426 -0.10652 0.02966 -0.03160 0.03337 32 2S -0.12702 0.09018 -0.09250 0.05801 0.17777 33 2PX -0.07045 -0.30229 0.25395 0.09653 -0.24213 34 2PY 0.11150 0.08988 -0.19178 0.33792 0.05984 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.24823 6.38579 -1.16657 1.02549 -2.33911 37 3PX -0.09871 1.96016 -0.10035 0.40353 -1.51919 38 3PY -0.47722 0.08295 -0.72022 0.56706 0.44777 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.07406 0.56201 -0.50696 0.32637 0.47488 41 4YY -0.07192 -0.09106 0.49069 -0.35652 -0.66661 42 4ZZ -0.03327 -0.57651 0.19214 -0.16175 0.12089 43 4XY 0.13175 -0.18670 -0.26824 0.82116 -0.42497 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.03828 0.08888 -0.01614 0.00303 -0.05281 47 2S 0.06243 0.52692 0.03789 -0.05666 0.08957 48 2PX -0.12541 -0.03090 0.13098 0.41791 0.00773 49 2PY 0.10110 0.03294 -0.16462 0.15988 -0.11192 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -1.69608 -6.00456 1.41331 -0.16889 2.47203 52 3PX -1.69599 -0.16556 -0.21731 1.00704 0.29278 53 3PY -0.06037 3.36485 -0.70158 0.37097 -1.32133 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.33493 -0.18972 0.07576 0.20729 0.57735 56 4YY 0.09719 -0.18328 0.18340 -0.27795 -0.45188 57 4ZZ 0.19588 0.39931 -0.08071 0.03291 -0.23101 58 4XY 0.19570 -0.16450 -0.07556 -0.58108 0.26077 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.01702 -0.10230 -0.00357 -0.00417 0.03547 62 2S -0.11255 -0.38833 0.17843 0.00397 0.00192 63 2PX -0.19369 0.07986 0.11524 0.22965 0.10282 64 2PY 0.06817 -0.09481 -0.02156 -0.12600 0.10678 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.80028 6.34372 -0.76004 -0.04127 -2.17278 67 3PX -1.19089 -2.32018 0.73965 0.62810 1.07459 68 3PY 2.00203 -2.79124 0.43644 -0.59827 0.96444 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.49970 0.02135 -0.50840 -0.50255 -0.04315 71 4YY -0.46370 0.40946 0.50398 0.47838 -0.11198 72 4ZZ -0.06570 -0.45962 -0.03111 -0.02397 0.16514 73 4XY -0.15613 -0.11856 0.23265 0.21557 0.70663 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.04205 0.09077 -0.00940 -0.00526 -0.05593 77 2S -0.09144 0.43381 -0.12362 -0.00011 0.07144 78 2PX -0.09096 0.15004 0.06252 -0.06362 -0.07809 79 2PY 0.06109 -0.10567 -0.14672 -0.24491 0.03101 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 2.54910 -6.66681 0.64006 0.06741 2.47923 82 3PX -0.78737 3.63151 -0.56789 -0.29239 -1.27353 83 3PY 0.92798 -1.22892 0.18673 -0.80014 0.31012 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.02068 -0.00158 -0.02210 0.11592 -0.41465 86 4YY 0.25939 -0.49502 -0.06491 -0.12085 0.52332 87 4ZZ -0.19786 0.40450 -0.01196 -0.02210 -0.24798 88 4XY -0.04391 -0.10912 0.28026 0.41653 0.34765 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.02950 -0.09232 0.01546 0.00436 0.05170 92 2S 0.23334 -0.55125 0.00793 0.02862 -0.11083 93 2PX -0.08078 0.10417 0.04144 -0.35315 0.04395 94 2PY 0.02207 0.08645 -0.11291 -0.01780 -0.09384 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -1.79366 6.67251 -1.28560 -0.14821 -2.29073 97 3PX 0.41688 -1.01023 0.57648 -0.80161 0.11264 98 3PY -0.98130 3.37897 -0.41008 -0.09033 -1.27576 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.10789 0.33868 -0.19367 0.18386 -0.56970 101 4YY 0.00110 0.06008 0.01413 -0.10928 0.46277 102 4ZZ 0.13446 -0.39616 0.07554 0.00973 0.23199 103 4XY -0.19623 0.14186 0.13174 -0.45247 -0.26598 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.01336 0.09416 -0.01182 0.00380 -0.04067 107 2S -0.09591 0.02244 0.03079 0.09382 -0.13369 108 2PX 0.00789 0.22303 0.01025 -0.20240 0.18905 109 2PY 0.03241 0.25606 -0.28593 0.22507 0.16240 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.84482 -6.28352 0.85200 -0.41789 2.20867 112 3PX 0.84809 -2.08822 0.67787 -0.53213 0.90569 113 3PY -0.12433 -0.76344 -0.49247 0.09874 1.14766 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.19574 -0.10504 0.41738 -0.64105 0.04676 116 4YY 0.27129 -0.31909 -0.41631 0.67753 0.12405 117 4ZZ -0.05901 0.50691 -0.06670 -0.00471 -0.16124 118 4XY -0.05601 -0.32216 0.13833 0.19724 -0.76487 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00374 -0.02106 -0.00329 0.00791 0.00729 122 2S -0.01638 -0.34123 0.09162 0.03249 -0.01825 123 2PX 0.01884 0.01651 -0.01141 -0.00369 0.08521 124 2PY -0.00602 0.03926 -0.02150 -0.02587 0.10401 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.09117 0.90821 -0.20785 -0.21368 0.31598 127 3PX -0.09241 0.79189 -0.23153 -0.20045 0.30300 128 3PY 0.13847 0.41641 -0.11169 0.05545 0.05500 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.15795 0.31460 0.06318 -0.27565 0.10647 131 4YY 0.17931 0.01007 -0.19551 0.27050 0.08755 132 4ZZ 0.02882 -0.28763 0.03041 0.03414 0.05786 133 4XY 0.04519 0.48501 -0.19697 -0.02806 0.27112 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.02845 0.04123 -0.08050 -0.00055 0.13117 137 2S 0.00979 0.07942 -0.02840 -0.02965 0.06831 138 11 H 1S -0.06133 0.07504 0.00730 0.00030 -0.24938 139 2S -0.20905 0.72218 -0.12873 0.05259 -0.14596 140 12 H 1S 0.00114 -0.14955 0.07052 0.02984 0.23158 141 2S 0.22265 -0.80917 0.17423 0.01341 0.17256 142 13 C 1S -0.05222 0.02134 0.00977 0.02491 0.02559 143 2S -0.98226 -0.18497 -0.85743 -0.25658 -0.25040 144 2PX -1.02108 -0.25318 -0.62828 -0.10613 0.10028 145 2PY 0.26249 0.03891 0.13978 0.03724 0.10529 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S -1.66500 0.17710 -1.24890 -0.23488 -0.47054 148 3PX -0.30522 -0.32758 -0.46611 0.00253 0.14433 149 3PY 0.26608 0.00481 0.08473 -0.06667 0.06820 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX -0.33260 -0.27846 -0.73359 -0.27937 -0.01076 152 4YY -0.06848 0.14793 0.60810 0.33435 0.08464 153 4ZZ 0.22854 0.22201 0.33119 0.15562 0.11269 154 4XY 0.49875 -0.11620 -0.21803 -0.16496 -0.26532 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S -0.01912 -0.00964 -0.00637 0.00235 0.01565 158 2S -0.72225 -0.10234 -0.27471 0.03160 -0.05230 159 2PX -0.16196 -0.10416 -0.26573 -0.09785 0.02546 160 2PY 0.03703 0.02997 0.08549 0.04964 0.01891 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 2.37908 0.61779 1.42358 0.08395 -0.07134 163 3PX -1.55872 -0.31840 -0.81778 -0.06945 -0.01068 164 3PY 0.09683 0.10853 0.37370 0.10821 0.03732 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 1.28839 0.22269 0.65141 0.09030 0.02187 167 4YY -0.50346 -0.05765 -0.10489 0.04459 0.09622 168 4ZZ -0.52097 -0.11224 -0.23246 -0.02506 0.02919 169 4XY -0.09754 -0.20818 -0.61354 -0.23290 -0.10429 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.17709 -0.03795 -0.18611 -0.08511 -0.06031 173 2S -0.03673 0.02349 0.19451 0.10407 0.07398 174 16 H 1S 0.02367 -0.00888 -0.02493 0.01776 0.24628 175 2S 0.06998 -0.75455 0.09883 -0.09146 0.17413 176 17 H 1S -0.01256 -0.01061 -0.00809 0.03441 -0.00536 177 2S -0.10566 -0.00364 0.05570 0.00748 0.03356 178 18 H 1S 0.04320 0.01592 -0.01429 -0.03128 0.00936 179 2S 0.02638 0.01786 0.00122 -0.00017 0.01371 180 19 H 1S 0.04320 0.01592 -0.01429 -0.03128 0.00936 181 2S 0.02638 0.01786 0.00122 -0.00017 0.01371 171 172 173 174 175 V V V V V Eigenvalues -- 3.93993 3.96513 4.11135 4.12196 4.19613 1 1 C 1S 0.05373 -0.07633 0.10736 -0.08861 0.10174 2 2S -0.40213 0.58001 -0.56119 0.52952 -0.50593 3 2PX 0.01137 -0.02108 0.03045 -0.02477 0.02216 4 2PY 0.00008 0.04478 -0.03436 0.04142 -0.04493 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.17493 -0.47019 -0.29749 -0.00565 -0.46757 7 3PX 0.05056 -0.12722 -0.10186 -0.02841 -0.10065 8 3PY -0.17652 0.32153 -0.06643 0.14190 -0.00691 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.23105 -0.32061 0.38842 -0.34137 0.35685 11 4YY 0.17864 -0.27726 0.37032 -0.30908 0.38815 12 4ZZ 0.22541 -0.32413 0.40077 -0.34854 0.37109 13 4XY -0.00191 0.01473 0.01446 0.00693 0.00718 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 O 1S 0.14407 -0.22836 0.10618 -0.14867 0.00332 17 2S 0.08781 -0.17814 0.11835 -0.18472 -0.00137 18 2PX 0.04185 -0.05719 0.09979 -0.06134 0.06925 19 2PY 0.01628 -0.06247 0.00746 -0.03470 -0.00557 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -1.53532 2.47072 -1.41793 1.94550 -0.05370 22 3PX -0.04532 0.09671 -0.11035 0.29637 0.08335 23 3PY -0.07696 0.39898 -0.15217 0.26252 -0.20082 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.52502 -0.80034 0.48517 -0.47414 0.17576 26 4YY 0.41952 -0.64682 0.27911 -0.43506 -0.05422 27 4ZZ 0.49933 -0.81030 0.35993 -0.52814 0.00132 28 4XY -0.00659 0.02434 -0.02190 0.00264 -0.03650 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.04843 0.07289 -0.17157 0.03831 -0.20650 32 2S 0.34852 -0.30662 1.39998 -0.23974 1.27835 33 2PX 0.03890 -0.09876 0.13091 0.00663 0.06032 34 2PY -0.04586 0.07059 0.08698 -0.05184 -0.03752 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.17122 -2.09031 -1.22898 -0.58845 0.44488 37 3PX -0.18548 -0.71123 -1.35695 0.52878 -0.10262 38 3PY -0.28076 -0.57543 0.31284 -0.63223 0.59975 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.30177 0.33784 -0.84386 0.19483 -0.92146 41 4YY -0.14273 0.10298 -0.73307 0.19214 -0.74380 42 4ZZ -0.21325 0.30607 -0.69397 0.17616 -0.77207 43 4XY -0.08394 0.06035 0.09269 -0.00452 0.04199 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.01803 -0.00422 -0.32102 0.00904 -0.05013 47 2S 0.02519 -0.02974 1.95185 0.00184 0.44192 48 2PX -0.03051 0.02281 0.01871 0.10368 -0.21638 49 2PY 0.01669 0.00801 -0.01509 -0.01555 -0.08177 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.95950 1.50248 2.25543 0.21999 -0.57420 52 3PX -0.03745 -0.63989 0.04323 -0.47555 0.29529 53 3PY -0.35234 -0.58145 -1.08951 0.03100 0.45359 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.08044 -0.01228 -1.17925 0.09745 -0.35930 56 4YY 0.00557 -0.03937 -1.13954 -0.02808 -0.16514 57 4ZZ -0.07076 0.01048 -1.23580 0.05118 -0.20339 58 4XY 0.09778 0.04164 0.02042 -0.02450 0.07452 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.09553 0.03704 -0.20866 -0.12748 0.21414 62 2S -0.77399 -0.29569 1.38253 0.80878 -1.10962 63 2PX -0.06363 -0.06289 -0.10966 0.00501 -0.10632 64 2PY -0.00475 -0.03839 0.04260 -0.12211 -0.08933 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.72636 0.31680 -0.16359 0.79391 -1.40704 67 3PX 0.89096 0.80665 0.96380 0.45336 -0.63873 68 3PY -0.96671 0.21343 0.38838 0.18108 0.76232 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.41100 0.17469 -0.70913 -0.51608 0.81646 71 4YY 0.42128 0.13423 -0.81907 -0.37400 0.72091 72 4ZZ 0.40770 0.16364 -0.81954 -0.48470 0.81104 73 4XY -0.06833 -0.00481 -0.03330 -0.00657 -0.14753 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.03236 -0.01401 -0.05337 -0.27454 0.00655 77 2S -0.14164 0.04966 0.31182 1.81441 -0.03109 78 2PX 0.00472 -0.02752 -0.01918 -0.04544 -0.09339 79 2PY -0.05933 -0.02317 0.10189 -0.05703 -0.14347 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -1.29292 0.79910 1.06140 0.41359 1.06233 82 3PX 0.32769 -0.39532 -0.66184 -0.00805 0.01000 83 3PY -0.72021 -0.26713 -0.19157 -0.08310 0.63110 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.13531 -0.02731 -0.20877 -1.02932 0.06122 86 4YY 0.01117 -0.08789 -0.12028 -1.03765 -0.01988 87 4ZZ 0.11955 -0.04105 -0.18680 -1.06861 0.03466 88 4XY 0.05635 0.01811 -0.03609 0.05971 0.04599 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.03865 0.06335 0.06563 -0.29890 -0.15781 92 2S 0.09574 -0.21338 -0.19042 1.92108 1.11856 93 2PX -0.01780 0.05397 0.04218 0.03834 -0.03316 94 2PY -0.01930 -0.00339 0.03375 0.02946 -0.01624 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.71220 -1.39133 -1.54956 0.93459 -0.03265 97 3PX -0.35956 -0.07042 -0.05204 -0.10128 0.25369 98 3PY 0.69264 -0.98498 -0.96715 0.19878 -0.74515 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.08000 0.14248 0.18689 -1.11509 -0.64257 101 4YY -0.08749 0.13001 0.16699 -1.11898 -0.69716 102 4ZZ -0.15146 0.25909 0.25075 -1.15948 -0.60343 103 4XY -0.05037 0.03685 0.03793 0.02823 -0.00235 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.06257 0.11522 0.01025 -0.11648 -0.14092 107 2S 0.57563 -1.04766 -0.28794 0.92376 0.63023 108 2PX 0.02132 -0.08032 -0.03832 0.13736 0.06259 109 2PY 0.02575 -0.04402 0.07846 -0.03060 0.06087 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.04744 -0.55858 0.80568 -0.43312 0.19940 112 3PX -0.88416 1.67118 1.02662 -0.29465 1.29522 113 3PY -0.62943 1.29971 1.06724 -0.36059 1.23075 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.31497 0.55955 0.11685 -0.44310 -0.43752 116 4YY -0.33802 0.62888 0.22160 -0.55344 -0.41102 117 4ZZ -0.30077 0.53769 0.08627 -0.45568 -0.46638 118 4XY -0.03294 0.06700 -0.01123 -0.09081 -0.11341 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.22710 -0.36389 -0.12100 0.03424 -0.22057 122 2S 0.18085 -0.31366 -0.14100 0.04463 -0.32588 123 2PX 0.04685 -0.08213 -0.03611 0.04845 -0.02174 124 2PY 0.09509 -0.14630 -0.04020 0.04417 -0.04777 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -2.73657 4.62343 1.76211 -0.47192 3.21229 127 3PX -0.17689 0.36828 0.24628 -0.04727 0.49644 128 3PY -0.42315 0.67462 0.22885 -0.00336 0.61176 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.73931 -1.18971 -0.37980 0.14418 -0.61012 131 4YY 0.73583 -1.21225 -0.41526 0.16170 -0.64966 132 4ZZ 0.78512 -1.22038 -0.39246 0.10851 -0.77391 133 4XY 0.00179 0.00181 0.01968 0.06303 0.14192 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00456 0.00128 0.00818 -0.00941 -0.02580 137 2S 0.28269 -0.43544 -0.07882 0.00023 -0.16644 138 11 H 1S 0.04627 -0.03013 -0.03880 0.13870 0.02278 139 2S 0.22259 -0.25382 -0.20925 -0.17474 -0.40085 140 12 H 1S 0.01761 0.02666 0.05949 0.13827 -0.05286 141 2S -0.13997 -0.02704 0.07146 -0.20576 -0.02063 142 13 C 1S 0.14182 0.10492 -0.09060 -0.03107 0.21869 143 2S -1.20024 -0.82976 0.51611 0.20211 -1.11602 144 2PX 0.07501 0.05356 -0.09807 -0.02996 0.15131 145 2PY -0.02358 -0.00614 -0.01721 -0.02044 -0.01391 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S -2.28045 -2.00821 -0.97623 -0.89048 0.79862 148 3PX -1.55214 -0.82316 -0.35812 -0.30595 1.19328 149 3PY 0.87758 0.69779 0.43466 0.46396 -0.70991 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.76167 0.53019 -0.36012 -0.11356 0.89345 152 4YY 0.57095 0.40851 -0.29530 -0.11444 0.74819 153 4ZZ 0.67107 0.48603 -0.29236 -0.08751 0.71976 154 4XY -0.01456 -0.00961 0.10013 0.04787 -0.07229 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S -0.41314 -0.26576 -0.10800 -0.08650 0.20626 158 2S -0.38932 -0.27339 -0.09579 -0.09292 0.24116 159 2PX 0.27549 0.18343 -0.01192 0.01372 0.02791 160 2PY -0.04678 -0.02376 0.00358 -0.00109 -0.00947 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 5.25074 3.44028 1.54533 1.27434 -3.12298 163 3PX -1.11007 -0.75815 -0.42912 -0.31905 0.87509 164 3PY 0.11779 0.04153 0.04150 0.00288 -0.13035 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -1.23590 -0.78582 -0.22663 -0.22110 0.41110 167 4YY -1.44216 -0.93498 -0.39361 -0.31281 0.72787 168 4ZZ -1.40145 -0.90068 -0.36734 -0.27828 0.71973 169 4XY 0.00539 0.01052 -0.02391 -0.00577 0.07360 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S -0.09550 -0.05267 0.04280 0.00703 -0.02819 173 2S -0.14923 -0.06963 -0.14147 -0.13560 0.39330 174 16 H 1S 0.03591 0.00627 0.17536 -0.00470 -0.03351 175 2S -0.01674 0.01880 0.06355 -0.07006 -0.11732 176 17 H 1S -0.05033 0.07656 -0.05660 0.05610 -0.03354 177 2S 0.02712 -0.03368 0.04068 -0.04738 0.06181 178 18 H 1S -0.04712 0.08833 -0.02526 0.05276 -0.01312 179 2S 0.03660 -0.03156 0.07925 -0.04890 0.09730 180 19 H 1S -0.04712 0.08833 -0.02526 0.05276 -0.01312 181 2S 0.03660 -0.03156 0.07925 -0.04890 0.09730 176 177 178 179 180 V V V V V Eigenvalues -- 4.22990 4.29401 4.36336 4.43515 4.59328 1 1 C 1S -0.33275 0.16620 0.23583 0.10399 0.01743 2 2S 1.97769 -0.88783 -1.36849 -0.52264 -0.10784 3 2PX -0.06090 0.02812 0.02323 0.00713 -0.02102 4 2PY 0.12676 -0.03055 -0.09368 -0.03287 0.00889 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.10965 -1.12841 -1.65020 -1.06310 -0.57627 7 3PX -0.03368 -0.19223 -0.04507 -0.18998 -0.07640 8 3PY 0.20650 0.05066 0.08647 0.08289 0.08700 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -1.28812 0.61809 0.90000 0.36592 0.05700 11 4YY -1.33614 0.69632 1.11132 0.52849 0.18330 12 4ZZ -1.27578 0.59999 0.87137 0.35180 0.04360 13 4XY 0.05206 -0.00576 -0.05209 -0.00605 0.00508 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 O 1S -0.15512 -0.10096 -0.24487 -0.26455 -0.27549 17 2S -0.32552 -0.12837 -0.23695 -0.45330 -0.57283 18 2PX -0.06148 -0.00250 -0.11714 -0.07228 -0.09271 19 2PY 0.00140 -0.06028 -0.06597 -0.05077 -0.03615 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 2.41011 1.31340 3.39389 4.07824 4.59313 22 3PX 0.54888 0.24145 0.38761 0.91206 1.11238 23 3PY 0.32757 0.07301 0.04375 -0.04898 0.03850 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.39576 -0.23386 -0.94574 -0.66802 -0.67964 26 4YY -0.29570 -0.43035 -1.00579 -0.97537 -0.95410 27 4ZZ -0.58529 -0.34996 -0.74060 -0.90263 -0.95189 28 4XY -0.08916 0.03230 0.11364 -0.01518 -0.03318 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.05851 -0.08033 0.18740 -0.10377 -0.10329 32 2S 0.29856 0.51579 -1.47808 0.29324 0.22913 33 2PX 0.06913 -0.05462 0.02752 0.00320 0.06600 34 2PY -0.00128 -0.11679 0.07183 -0.15859 0.05674 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.49595 -1.11262 -0.02691 0.07873 0.41318 37 3PX 1.24193 -0.29652 1.81752 2.28096 3.02029 38 3PY -0.69513 -0.24265 -0.19902 -0.00488 -0.78869 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.20642 -0.39454 1.14020 -0.38834 -0.30918 41 4YY -0.10094 -0.35665 0.94850 -0.21249 -0.29114 42 4ZZ -0.18507 -0.28514 0.73238 -0.31171 -0.30522 43 4XY 0.06546 -0.07059 0.11847 -0.00472 0.10292 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.16280 0.15333 -0.18333 0.12547 -0.12838 47 2S 1.04005 -0.81147 1.20670 -0.50755 0.84627 48 2PX -0.02245 0.02785 0.11242 0.06117 -0.09716 49 2PY 0.04130 -0.07097 0.16262 -0.08726 0.10026 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.29431 -0.13575 -0.90011 -2.84427 -0.65576 52 3PX -0.44357 -0.75385 -0.52469 -0.77757 -0.63839 53 3PY 0.29854 -0.30546 0.99533 1.25888 0.77702 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.67008 0.65083 -0.89270 0.53078 -0.74912 56 4YY -0.67871 0.56426 -0.87915 0.41692 -0.58084 57 4ZZ -0.61521 0.59491 -0.69810 0.45166 -0.46266 58 4XY 0.01571 0.11691 -0.12706 0.00857 0.06994 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.01002 0.04329 -0.04847 -0.15756 0.27935 62 2S -0.05775 -0.44014 0.16622 0.91153 -1.68555 63 2PX -0.11402 0.07732 -0.10481 -0.01101 -0.05267 64 2PY 0.10627 0.11066 0.08499 -0.08537 -0.07241 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.57953 0.86556 1.35991 1.89262 -1.23871 67 3PX -0.01757 0.44335 -0.98114 -0.84091 -0.33774 68 3PY 0.07654 -0.01556 -0.23866 0.67016 0.68119 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.12890 0.23983 -0.04628 -0.68145 1.36224 71 4YY -0.07275 0.24188 -0.27152 -0.70939 1.39159 72 4ZZ 0.05134 0.19896 -0.17194 -0.57554 1.02029 73 4XY 0.02580 0.26897 -0.05989 -0.06121 -0.05875 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.22922 0.16477 0.16570 -0.06563 -0.20113 77 2S -1.31455 -0.91235 -0.91557 0.36960 1.10244 78 2PX -0.08084 -0.09492 -0.07881 0.06113 0.16243 79 2PY 0.03279 -0.04761 0.00713 0.15260 -0.08976 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -1.18727 -0.58089 -1.89261 0.92919 1.58658 82 3PX 0.31206 -0.07495 0.85639 -0.03799 -0.22061 83 3PY -0.03335 -0.37195 0.10624 0.18344 0.45281 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.86798 0.63028 0.66682 -0.31910 -0.81820 86 4YY 0.93867 0.68671 0.73533 -0.26948 -1.10054 87 4ZZ 0.87691 0.63723 0.60169 -0.23666 -0.71404 88 4XY 0.02750 0.13339 0.04169 -0.15753 -0.04251 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00009 -0.07313 -0.12028 0.26475 0.12722 92 2S -0.01619 0.54012 0.57450 -1.41638 -0.69710 93 2PX -0.18294 -0.10704 -0.07087 -0.13363 0.03404 94 2PY -0.02573 -0.06223 -0.07242 0.17532 0.12401 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.65756 -0.41095 2.32720 -1.56851 -0.10464 97 3PX 0.04062 -0.04689 -0.01194 0.25595 0.07345 98 3PY 0.29558 -0.55400 1.11124 -0.45884 0.42809 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.02392 -0.35649 -0.52099 1.27557 0.58940 101 4YY -0.03239 -0.36697 -0.44701 1.01329 0.56522 102 4ZZ 0.01017 -0.27063 -0.43825 0.97862 0.45520 103 4XY -0.12744 -0.10544 -0.07925 0.01390 0.08801 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.16406 -0.15510 0.04358 -0.23787 0.08025 107 2S 1.14051 0.74395 0.05355 1.44366 -0.15963 108 2PX 0.01643 0.01374 0.05442 -0.10792 -0.08919 109 2PY 0.04272 0.03193 -0.11024 0.09073 0.01821 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.19029 0.13689 -0.71706 1.04876 -0.37494 112 3PX -0.49554 1.18309 -1.66849 -0.02682 -1.84080 113 3PY -0.35852 1.03779 -1.14735 -0.08827 -1.83859 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.78534 -0.57876 0.12757 -1.21416 0.19703 116 4YY -0.71935 -0.53148 -0.02054 -1.03524 0.28434 117 4ZZ -0.62735 -0.52931 0.11132 -0.84814 0.23207 118 4XY -0.06541 -0.10156 0.03883 -0.00569 0.06443 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.05723 -0.15233 0.12988 0.01675 0.19077 122 2S 0.04075 -0.27315 0.24640 -0.06141 0.41226 123 2PX 0.04604 0.00197 0.03998 0.05780 0.04610 124 2PY 0.06030 -0.01148 0.04580 0.05766 0.05632 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.77111 2.44071 -2.20978 -0.14524 -3.33316 127 3PX 0.02506 0.40250 -0.43584 0.03514 -0.67343 128 3PY -0.03227 0.48486 -0.41140 0.13457 -0.60953 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.26075 -0.38613 0.37941 0.19998 0.52263 131 4YY 0.25744 -0.42857 0.39499 0.16579 0.56674 132 4ZZ 0.15967 -0.52993 0.43671 -0.01534 0.65890 133 4XY 0.09358 0.13758 -0.08166 0.11510 -0.14012 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S -0.00922 -0.03084 0.00450 -0.05917 0.01559 137 2S 0.08945 -0.13474 -0.04963 -0.02334 0.02677 138 11 H 1S -0.00336 0.00751 0.05824 -0.09714 -0.01682 139 2S 0.03640 -0.23600 0.15378 0.07097 0.23063 140 12 H 1S -0.08469 -0.00937 -0.08946 -0.00496 0.06169 141 2S 0.10427 0.08554 -0.02394 -0.09257 -0.11105 142 13 C 1S -0.02328 -0.31230 0.07500 0.14119 -0.13948 143 2S 0.14622 1.68350 -0.40717 -0.75603 0.87233 144 2PX -0.01889 -0.15532 0.01788 0.04431 -0.03020 145 2PY 0.02489 0.12177 -0.02254 -0.06768 0.11234 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S -0.18349 -0.62465 0.25225 -0.55202 0.38270 148 3PX 0.02725 -1.05000 0.29842 0.57252 -0.06535 149 3PY 0.03063 0.66153 -0.33758 -0.09641 -0.07988 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX -0.13320 -1.46684 0.33810 0.68840 -0.82187 152 4YY -0.09013 -1.16023 0.29920 0.55809 -0.62084 153 4ZZ -0.07959 -1.04829 0.25222 0.47859 -0.46513 154 4XY -0.00943 -0.04257 0.01266 0.06976 -0.11614 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S -0.00578 -0.17857 0.04214 0.02841 -0.00128 158 2S -0.01243 -0.24854 0.05997 0.04321 -0.00676 159 2PX -0.01205 -0.09599 0.02353 0.07067 -0.09520 160 2PY 0.00415 0.04208 -0.01202 -0.01315 0.03243 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.12274 2.90104 -0.72462 -0.59943 0.13585 163 3PX -0.07317 -0.95917 0.21195 0.21321 -0.17760 164 3PY 0.01699 0.13788 -0.00824 -0.10293 0.04705 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.02026 -0.21795 0.06907 -0.02376 0.14484 167 4YY -0.02563 -0.62052 0.14288 0.08108 0.01665 168 4ZZ -0.02797 -0.66973 0.14785 0.12406 -0.05816 169 4XY -0.01359 -0.11772 0.02137 0.06824 -0.06548 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.01474 0.06040 -0.00552 -0.00249 0.04712 173 2S 0.01781 -0.42818 0.20926 0.20602 -0.07863 174 16 H 1S 0.02946 -0.01122 0.02814 -0.09343 0.00332 175 2S -0.24858 0.16118 -0.48294 -0.21545 -0.37057 176 17 H 1S 0.12526 -0.03725 -0.01440 0.00925 0.03542 177 2S -0.28706 0.12446 0.27755 0.09693 0.06158 178 18 H 1S 0.11523 0.00591 -0.01464 0.03305 0.04428 179 2S -0.30078 0.21196 0.33133 0.20757 0.10783 180 19 H 1S 0.11523 0.00591 -0.01464 0.03305 0.04428 181 2S -0.30078 0.21196 0.33133 0.20757 0.10783 181 V Eigenvalues -- 4.97301 1 1 C 1S 0.01891 2 2S -0.07390 3 2PX 0.03068 4 2PY -0.06046 5 2PZ 0.00000 6 3S 0.27356 7 3PX 0.09492 8 3PY 0.02285 9 3PZ 0.00000 10 4XX 0.08136 11 4YY -0.00428 12 4ZZ 0.08498 13 4XY -0.02276 14 4XZ 0.00000 15 4YZ 0.00000 16 2 O 1S 0.28934 17 2S 0.85865 18 2PX 0.07415 19 2PY 0.01977 20 2PZ 0.00000 21 3S -5.81284 22 3PX -1.66738 23 3PY 0.11949 24 3PZ 0.00000 25 4XX 0.48363 26 4YY 0.93545 27 4ZZ 1.04876 28 4XY 0.12140 29 4XZ 0.00000 30 4YZ 0.00000 31 3 C 1S 0.34057 32 2S -1.09333 33 2PX 0.00788 34 2PY -0.03744 35 2PZ 0.00000 36 3S -5.49044 37 3PX -6.47539 38 3PY 1.18789 39 3PZ 0.00000 40 4XX 1.37021 41 4YY 1.42913 42 4ZZ 1.02358 43 4XY 0.01670 44 4XZ 0.00000 45 4YZ 0.00000 46 4 C 1S -0.15428 47 2S 0.43442 48 2PX 0.00348 49 2PY 0.11460 50 2PZ 0.00000 51 3S 6.79416 52 3PX 1.13656 53 3PY -3.49140 54 3PZ 0.00000 55 4XX -0.72620 56 4YY -0.51273 57 4ZZ -0.47052 58 4XY -0.13230 59 4XZ 0.00000 60 4YZ 0.00000 61 5 C 1S 0.13662 62 2S -0.44043 63 2PX -0.01909 64 2PY -0.03502 65 2PZ 0.00000 66 3S -4.80879 67 3PX 2.25441 68 3PY 0.79704 69 3PZ 0.00000 70 4XX 0.51253 71 4YY 0.58065 72 4ZZ 0.42495 73 4XY -0.03371 74 4XZ 0.00000 75 4YZ 0.00000 76 6 C 1S -0.11300 77 2S 0.37669 78 2PX 0.05860 79 2PY -0.05184 80 2PZ 0.00000 81 3S 4.03543 82 3PX -2.08581 83 3PY 0.08364 84 3PZ 0.00000 85 4XX -0.40900 86 4YY -0.52406 87 4ZZ -0.34339 88 4XY -0.03256 89 4XZ 0.00000 90 4YZ 0.00000 91 7 C 1S 0.12720 92 2S -0.42135 93 2PX -0.02534 94 2PY 0.06946 95 2PZ 0.00000 96 3S -5.43889 97 3PX 0.27032 98 3PY -2.96648 99 3PZ 0.00000 100 4XX 0.70384 101 4YY 0.39904 102 4ZZ 0.39121 103 4XY 0.02914 104 4XZ 0.00000 105 4YZ 0.00000 106 8 C 1S -0.31177 107 2S 0.99711 108 2PX 0.01596 109 2PY -0.03919 110 2PZ 0.00000 111 3S 4.77942 112 3PX 4.54986 113 3PY 3.96141 114 3PZ 0.00000 115 4XX -1.25501 116 4YY -1.32547 117 4ZZ -0.93370 118 4XY 0.05562 119 4XZ 0.00000 120 4YZ 0.00000 121 9 O 1S -0.25474 122 2S -0.75104 123 2PX -0.03100 124 2PY -0.04200 125 2PZ 0.00000 126 3S 5.22573 127 3PX 1.07256 128 3PY 1.03033 129 3PZ 0.00000 130 4XX -0.57611 131 4YY -0.65994 132 4ZZ -0.91871 133 4XY 0.25959 134 4XZ 0.00000 135 4YZ 0.00000 136 10 H 1S -0.08756 137 2S -0.00582 138 11 H 1S -0.11945 139 2S -0.55729 140 12 H 1S 0.08700 141 2S 0.32385 142 13 C 1S -0.05756 143 2S 0.26121 144 2PX -0.00311 145 2PY 0.04390 146 2PZ 0.00000 147 3S -0.20185 148 3PX -0.26164 149 3PY 0.22194 150 3PZ 0.00000 151 4XX -0.28471 152 4YY -0.24290 153 4ZZ -0.17579 154 4XY -0.03124 155 4XZ 0.00000 156 4YZ 0.00000 157 14 O 1S -0.01657 158 2S -0.03379 159 2PX -0.03072 160 2PY 0.00989 161 2PZ 0.00000 162 3S 0.38450 163 3PX -0.11063 164 3PY 0.03728 165 3PZ 0.00000 166 4XX -0.00544 167 4YY -0.04598 168 4ZZ -0.06659 169 4XY -0.03132 170 4XZ 0.00000 171 4YZ 0.00000 172 15 H 1S -0.00571 173 2S -0.12813 174 16 H 1S 0.15645 175 2S 0.71677 176 17 H 1S -0.03253 177 2S -0.00912 178 18 H 1S -0.04379 179 2S -0.10881 180 19 H 1S -0.04379 181 2S -0.10881 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05243 2 2S -0.06739 0.29680 3 2PX 0.00691 -0.01516 0.41989 4 2PY -0.02078 0.03265 0.04285 0.30847 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42911 6 3S -0.15849 0.26208 -0.01930 0.08759 0.00000 7 3PX 0.00057 -0.00677 0.20542 0.03418 0.00000 8 3PY -0.01767 0.03232 0.03019 0.10216 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.19188 10 4XX -0.01545 0.00314 -0.02484 -0.00017 0.00000 11 4YY -0.01290 -0.00038 0.01208 -0.02102 0.00000 12 4ZZ -0.01537 0.00213 0.01228 0.01709 0.00000 13 4XY -0.00098 0.00103 -0.00126 0.01406 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01529 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01908 16 2 O 1S 0.00513 -0.00533 -0.01540 0.03679 0.00000 17 2S -0.00995 0.01000 0.03473 -0.08766 0.00000 18 2PX 0.01226 -0.02245 -0.02054 0.06793 0.00000 19 2PY -0.06231 0.12986 0.09968 -0.32166 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00597 21 3S 0.01234 -0.03556 0.04563 -0.06787 0.00000 22 3PX -0.00012 -0.00002 -0.02993 0.00561 0.00000 23 3PY -0.03520 0.07019 0.05455 -0.19649 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02762 25 4XX 0.00083 -0.00221 -0.01061 0.00224 0.00000 26 4YY -0.00777 0.01242 0.00779 -0.01138 0.00000 27 4ZZ 0.00162 -0.00242 -0.00076 0.00417 0.00000 28 4XY 0.00077 -0.00058 0.01049 -0.00236 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00269 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00998 31 3 C 1S -0.00265 0.00562 0.01247 -0.00825 0.00000 32 2S 0.00461 -0.01064 -0.02801 0.01798 0.00000 33 2PX -0.00779 0.01634 0.03549 -0.04438 0.00000 34 2PY 0.00840 -0.02320 -0.02314 0.02631 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03458 36 3S 0.00727 -0.01669 -0.06147 -0.00122 0.00000 37 3PX -0.00309 0.00032 -0.00360 -0.05128 0.00000 38 3PY 0.01344 -0.01172 -0.02666 -0.01804 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02836 40 4XX 0.00222 -0.00409 0.00008 0.00914 0.00000 41 4YY -0.00100 0.00240 0.00316 -0.00700 0.00000 42 4ZZ -0.00052 0.00097 0.00040 -0.00123 0.00000 43 4XY 0.00175 -0.00383 -0.00542 0.01019 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00023 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 46 4 C 1S -0.00258 0.00643 0.00785 -0.00158 0.00000 47 2S 0.00574 -0.01327 -0.01778 0.00182 0.00000 48 2PX -0.00738 0.01993 0.01944 -0.00698 0.00000 49 2PY 0.00201 -0.00467 -0.01417 -0.02847 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01083 51 3S 0.00429 -0.02151 -0.00423 0.05276 0.00000 52 3PX 0.00440 -0.00613 -0.00574 -0.01017 0.00000 53 3PY 0.00328 -0.00508 -0.03297 -0.05160 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00435 55 4XX -0.00017 -0.00021 0.00005 0.00147 0.00000 56 4YY 0.00011 -0.00010 -0.00027 -0.00303 0.00000 57 4ZZ -0.00013 0.00039 0.00020 -0.00013 0.00000 58 4XY 0.00000 -0.00003 -0.00116 -0.00040 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 61 5 C 1S 0.00075 -0.00218 -0.00223 -0.00074 0.00000 62 2S -0.00149 0.00349 0.00445 0.00219 0.00000 63 2PX 0.00302 -0.00795 -0.00812 -0.00583 0.00000 64 2PY -0.00078 0.00295 0.00321 0.00379 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00385 66 3S -0.00671 0.01529 0.00473 -0.01133 0.00000 67 3PX 0.00246 -0.01144 0.00012 0.01481 0.00000 68 3PY -0.00317 0.00692 0.01173 0.01405 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00716 70 4XX -0.00002 0.00025 0.00017 0.00012 0.00000 71 4YY 0.00004 -0.00023 -0.00045 -0.00059 0.00000 72 4ZZ 0.00003 -0.00028 -0.00020 0.00001 0.00000 73 4XY 0.00004 -0.00023 0.00045 0.00100 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00030 76 6 C 1S -0.00035 0.00077 0.00132 0.00017 0.00000 77 2S 0.00064 -0.00177 -0.00345 -0.00109 0.00000 78 2PX -0.00091 0.00181 0.00277 -0.00069 0.00000 79 2PY 0.00012 -0.00138 -0.00272 -0.00593 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00486 81 3S 0.00232 -0.00076 0.00192 0.01170 0.00000 82 3PX -0.00190 0.00328 -0.00278 -0.00838 0.00000 83 3PY -0.00073 0.00177 0.00185 -0.00312 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00381 85 4XX 0.00003 -0.00007 0.00005 0.00077 0.00000 86 4YY -0.00006 0.00018 0.00020 -0.00040 0.00000 87 4ZZ -0.00004 0.00001 -0.00008 -0.00010 0.00000 88 4XY 0.00019 -0.00031 -0.00047 -0.00019 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00024 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00031 91 7 C 1S -0.00058 0.00158 0.00204 -0.00312 0.00000 92 2S 0.00174 -0.00383 -0.00442 0.00713 0.00000 93 2PX -0.00206 0.00571 0.00648 -0.01408 0.00000 94 2PY 0.00204 -0.00404 -0.00410 0.00839 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00963 96 3S -0.00280 -0.00099 -0.02160 -0.00238 0.00000 97 3PX -0.00111 0.00351 0.01072 -0.00953 0.00000 98 3PY -0.00175 -0.00133 -0.00572 0.00058 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00950 100 4XX 0.00012 -0.00028 -0.00029 0.00111 0.00000 101 4YY -0.00021 0.00043 0.00049 -0.00136 0.00000 102 4ZZ 0.00004 0.00003 0.00003 -0.00019 0.00000 103 4XY 0.00024 -0.00044 -0.00066 0.00096 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 106 8 C 1S 0.00188 -0.00564 -0.00487 0.01044 0.00000 107 2S -0.00470 0.01102 0.01043 -0.02302 0.00000 108 2PX 0.00370 -0.01024 -0.00701 0.02171 0.00000 109 2PY -0.00807 0.02009 0.01920 -0.04253 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00379 111 3S 0.00211 0.01469 0.02012 -0.04969 0.00000 112 3PX 0.00431 -0.00496 0.01416 0.02341 0.00000 113 3PY 0.00062 0.00946 0.01024 -0.02254 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00111 115 4XX 0.00007 -0.00018 -0.00068 -0.00021 0.00000 116 4YY -0.00003 0.00007 -0.00036 -0.00014 0.00000 117 4ZZ -0.00004 -0.00030 -0.00011 0.00010 0.00000 118 4XY 0.00005 -0.00021 0.00117 -0.00049 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00082 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00176 121 9 O 1S 0.00013 -0.00072 -0.00034 0.00201 0.00000 122 2S -0.00081 0.00134 -0.00011 -0.00455 0.00000 123 2PX 0.00251 -0.00585 -0.00164 0.01410 0.00000 124 2PY -0.00233 0.00638 0.00606 -0.01957 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00628 126 3S 0.00193 0.00268 0.00563 -0.00728 0.00000 127 3PX 0.00225 -0.00484 0.00164 0.01767 0.00000 128 3PY -0.00082 0.00304 0.00519 -0.00988 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00449 130 4XX -0.00020 -0.00013 -0.00071 0.00014 0.00000 131 4YY -0.00041 0.00036 0.00049 -0.00076 0.00000 132 4ZZ -0.00013 -0.00043 -0.00038 0.00081 0.00000 133 4XY -0.00005 0.00004 0.00027 0.00019 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00019 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 136 10 H 1S -0.00008 0.00039 0.00102 0.00087 0.00000 137 2S 0.00131 -0.00496 0.00372 0.02425 0.00000 138 11 H 1S -0.00152 0.00284 0.00316 -0.00785 0.00000 139 2S -0.00244 0.00402 0.00523 -0.01125 0.00000 140 12 H 1S -0.00032 0.00072 0.00148 0.00229 0.00000 141 2S -0.00029 0.00073 0.00399 0.00587 0.00000 142 13 C 1S -0.00011 0.00021 -0.00036 -0.00120 0.00000 143 2S 0.00028 -0.00080 0.00064 0.00267 0.00000 144 2PX -0.00046 0.00074 -0.00081 -0.00233 0.00000 145 2PY -0.00044 0.00128 0.00033 -0.00070 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00066 147 3S 0.00230 -0.00196 -0.00294 -0.00385 0.00000 148 3PX -0.00026 0.00097 0.00140 0.00037 0.00000 149 3PY -0.00108 0.00016 0.00321 0.00608 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00081 151 4XX -0.00002 0.00011 0.00004 -0.00016 0.00000 152 4YY 0.00008 -0.00008 -0.00013 -0.00017 0.00000 153 4ZZ 0.00001 -0.00010 -0.00002 0.00008 0.00000 154 4XY 0.00004 -0.00006 0.00004 0.00004 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00021 156 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 157 14 O 1S 0.00008 -0.00007 -0.00005 0.00000 0.00000 158 2S -0.00002 0.00009 0.00010 -0.00024 0.00000 159 2PX 0.00041 -0.00081 0.00019 0.00050 0.00000 160 2PY 0.00027 -0.00074 -0.00004 -0.00036 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00200 162 3S -0.00099 0.00067 0.00045 0.00140 0.00000 163 3PX 0.00064 -0.00103 -0.00023 -0.00016 0.00000 164 3PY 0.00037 -0.00088 -0.00054 -0.00083 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00139 166 4XX 0.00002 0.00002 0.00005 0.00002 0.00000 167 4YY 0.00009 -0.00006 -0.00003 -0.00015 0.00000 168 4ZZ 0.00005 -0.00008 0.00002 -0.00001 0.00000 169 4XY 0.00000 0.00000 0.00003 0.00008 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 172 15 H 1S 0.00001 0.00022 0.00011 0.00008 0.00000 173 2S 0.00024 0.00023 -0.00282 -0.00480 0.00000 174 16 H 1S 0.00353 -0.00873 -0.00991 -0.01477 0.00000 175 2S -0.00062 0.00077 0.01229 0.00048 0.00000 176 17 H 1S -0.05552 0.11158 -0.27031 -0.01449 0.00000 177 2S -0.01294 0.03474 -0.19634 -0.02089 0.00000 178 18 H 1S -0.05449 0.10555 0.09612 0.11344 0.22323 179 2S -0.00872 0.02506 0.07666 0.07953 0.18480 180 19 H 1S -0.05449 0.10555 0.09612 0.11344 -0.22323 181 2S -0.00872 0.02506 0.07666 0.07953 -0.18480 6 7 8 9 10 6 3S 0.25406 7 3PX -0.00522 0.10261 8 3PY 0.04448 0.01809 0.03778 9 3PZ 0.00000 0.00000 0.00000 0.08971 10 4XX 0.00488 -0.01221 -0.00089 0.00000 0.00204 11 4YY -0.00563 0.00488 -0.00565 0.00000 -0.00115 12 4ZZ 0.00579 0.00674 0.00599 0.00000 -0.00053 13 4XY 0.00368 0.00045 0.00417 0.00000 -0.00026 14 4XZ 0.00000 0.00000 0.00000 0.00686 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00704 0.00000 16 2 O 1S 0.02444 -0.00116 0.00206 0.00000 0.00341 17 2S -0.05768 0.00374 -0.00478 0.00000 -0.00767 18 2PX 0.00371 -0.02019 0.02385 0.00000 0.01634 19 2PY 0.06513 0.03321 -0.09248 0.00000 -0.00068 20 2PZ 0.00000 0.00000 0.00000 0.03290 0.00000 21 3S -0.10822 0.00709 0.00463 0.00000 -0.01131 22 3PX 0.00874 -0.02345 0.00372 0.00000 0.01152 23 3PY 0.03383 0.01643 -0.05779 0.00000 0.00076 24 3PZ 0.00000 0.00000 0.00000 0.01303 0.00000 25 4XX -0.00095 -0.00551 0.00023 0.00000 0.00122 26 4YY 0.00924 0.00357 -0.00274 0.00000 -0.00046 27 4ZZ -0.00035 0.00038 0.00052 0.00000 -0.00013 28 4XY -0.00047 0.00483 -0.00032 0.00000 -0.00005 29 4XZ 0.00000 0.00000 0.00000 -0.00120 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00532 0.00000 31 3 C 1S 0.00189 0.00974 0.00011 0.00000 -0.00203 32 2S -0.00177 -0.01804 0.00058 0.00000 0.00467 33 2PX 0.00987 0.02347 -0.01916 0.00000 -0.00971 34 2PY -0.03246 -0.00972 0.01810 0.00000 0.00404 35 2PZ 0.00000 0.00000 0.00000 -0.04264 0.00000 36 3S -0.00510 -0.03280 -0.01030 0.00000 0.00503 37 3PX -0.01432 -0.00700 -0.01459 0.00000 -0.00004 38 3PY -0.01467 -0.01493 -0.00443 0.00000 0.00368 39 3PZ 0.00000 0.00000 0.00000 -0.03071 0.00000 40 4XX -0.00417 -0.00086 0.00425 0.00000 0.00027 41 4YY 0.00224 0.00213 -0.00307 0.00000 -0.00028 42 4ZZ 0.00089 0.00056 -0.00043 0.00000 -0.00021 43 4XY -0.00157 -0.00169 0.00260 0.00000 -0.00010 44 4XZ 0.00000 0.00000 0.00000 -0.00215 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00056 0.00000 46 4 C 1S 0.00519 0.00051 0.00058 0.00000 -0.00011 47 2S -0.01090 -0.00248 -0.00235 0.00000 0.00041 48 2PX 0.02109 -0.00244 0.00389 0.00000 -0.00024 49 2PY -0.00228 0.00660 -0.01792 0.00000 0.00264 50 2PZ 0.00000 0.00000 0.00000 -0.03188 0.00000 51 3S -0.00870 0.00835 0.01414 0.00000 -0.00304 52 3PX -0.00240 -0.00858 -0.00296 0.00000 0.00039 53 3PY -0.01091 -0.01387 -0.02090 0.00000 0.00372 54 3PZ 0.00000 0.00000 0.00000 -0.01966 0.00000 55 4XX -0.00028 -0.00057 0.00098 0.00000 0.00016 56 4YY -0.00007 0.00082 -0.00180 0.00000 -0.00012 57 4ZZ 0.00021 -0.00015 0.00011 0.00000 0.00001 58 4XY -0.00030 -0.00078 -0.00009 0.00000 0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00096 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00151 0.00000 61 5 C 1S -0.00192 0.00112 -0.00066 0.00000 -0.00004 62 2S 0.00433 -0.00111 0.00169 0.00000 0.00004 63 2PX -0.01006 0.00450 -0.00749 0.00000 0.00003 64 2PY 0.00245 -0.00333 0.00492 0.00000 -0.00031 65 2PZ 0.00000 0.00000 0.00000 0.00072 0.00000 66 3S 0.00977 -0.00250 -0.00145 0.00000 0.00118 67 3PX -0.00737 0.00238 0.00269 0.00000 -0.00105 68 3PY 0.00618 0.00501 0.00693 0.00000 -0.00007 69 3PZ 0.00000 0.00000 0.00000 0.00053 0.00000 70 4XX 0.00009 -0.00011 0.00028 0.00000 -0.00007 71 4YY -0.00023 0.00003 -0.00044 0.00000 0.00006 72 4ZZ -0.00027 0.00001 -0.00004 0.00000 0.00001 73 4XY -0.00042 -0.00004 0.00047 0.00000 -0.00010 74 4XZ 0.00000 0.00000 0.00000 0.00147 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00107 0.00000 76 6 C 1S 0.00077 0.00019 0.00027 0.00000 -0.00018 77 2S -0.00175 -0.00065 -0.00119 0.00000 0.00040 78 2PX 0.00310 0.00240 0.00134 0.00000 -0.00059 79 2PY -0.00106 0.00344 -0.00557 0.00000 0.00049 80 2PZ 0.00000 0.00000 0.00000 0.02082 0.00000 81 3S -0.00044 0.00350 0.00398 0.00000 0.00064 82 3PX 0.00215 -0.00080 -0.00237 0.00000 0.00009 83 3PY 0.00192 0.00410 -0.00274 0.00000 0.00026 84 3PZ 0.00000 0.00000 0.00000 0.01655 0.00000 85 4XX -0.00023 -0.00023 0.00067 0.00000 0.00001 86 4YY 0.00031 0.00023 -0.00037 0.00000 -0.00002 87 4ZZ 0.00001 -0.00005 -0.00003 0.00000 0.00000 88 4XY -0.00044 -0.00007 -0.00020 0.00000 0.00003 89 4XZ 0.00000 0.00000 0.00000 -0.00031 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00023 0.00000 91 7 C 1S 0.00212 0.00061 -0.00162 0.00000 -0.00030 92 2S -0.00482 -0.00176 0.00365 0.00000 0.00073 93 2PX 0.00997 0.00203 -0.00905 0.00000 -0.00103 94 2PY -0.00979 -0.00533 0.00638 0.00000 0.00066 95 2PZ 0.00000 0.00000 0.00000 0.01240 0.00000 96 3S -0.00327 -0.00976 0.00034 0.00000 0.00245 97 3PX 0.00526 0.00540 -0.00548 0.00000 -0.00120 98 3PY -0.00352 -0.00379 0.00084 0.00000 0.00024 99 3PZ 0.00000 0.00000 0.00000 0.01047 0.00000 100 4XX -0.00050 -0.00025 0.00069 0.00000 0.00001 101 4YY 0.00074 0.00043 -0.00091 0.00000 -0.00007 102 4ZZ 0.00009 0.00001 -0.00010 0.00000 0.00001 103 4XY -0.00043 -0.00034 0.00043 0.00000 0.00008 104 4XZ 0.00000 0.00000 0.00000 0.00108 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00025 0.00000 106 8 C 1S -0.00358 -0.00019 0.00394 0.00000 0.00041 107 2S 0.00979 0.00295 -0.00970 0.00000 -0.00093 108 2PX -0.01639 -0.00235 0.01240 0.00000 0.00059 109 2PY 0.02787 0.00824 -0.02518 0.00000 -0.00234 110 2PZ 0.00000 0.00000 0.00000 -0.01719 0.00000 111 3S 0.01209 0.00795 -0.01880 0.00000 -0.00045 112 3PX -0.00279 0.00900 0.00881 0.00000 -0.00179 113 3PY 0.00924 0.00453 -0.00904 0.00000 -0.00044 114 3PZ 0.00000 0.00000 0.00000 -0.01079 0.00000 115 4XX -0.00029 -0.00033 0.00028 0.00000 0.00021 116 4YY 0.00004 -0.00041 -0.00033 0.00000 -0.00007 117 4ZZ -0.00036 0.00006 0.00010 0.00000 0.00002 118 4XY -0.00087 0.00052 0.00018 0.00000 -0.00021 119 4XZ 0.00000 0.00000 0.00000 0.00075 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00208 0.00000 121 9 O 1S 0.00149 -0.00014 -0.00024 0.00000 -0.00001 122 2S -0.00463 -0.00045 0.00094 0.00000 0.00014 123 2PX -0.01228 -0.00363 0.00729 0.00000 -0.00106 124 2PY 0.01057 0.00339 -0.00497 0.00000 0.00092 125 2PZ 0.00000 0.00000 0.00000 0.00421 0.00000 126 3S -0.00374 0.00177 -0.00050 0.00000 -0.00035 127 3PX -0.00794 -0.00009 0.00760 0.00000 -0.00137 128 3PY 0.00599 0.00294 -0.00189 0.00000 0.00042 129 3PZ 0.00000 0.00000 0.00000 0.00541 0.00000 130 4XX -0.00056 -0.00029 0.00035 0.00000 0.00013 131 4YY 0.00089 0.00030 -0.00036 0.00000 -0.00002 132 4ZZ -0.00059 -0.00017 0.00029 0.00000 -0.00002 133 4XY -0.00045 -0.00009 0.00016 0.00000 -0.00011 134 4XZ 0.00000 0.00000 0.00000 -0.00023 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00020 0.00000 136 10 H 1S 0.00395 0.00260 0.00038 0.00000 0.00035 137 2S -0.00249 0.00431 0.00884 0.00000 -0.00132 138 11 H 1S 0.00662 0.00375 -0.00565 0.00000 -0.00044 139 2S 0.00703 0.00435 -0.00735 0.00000 -0.00089 140 12 H 1S 0.00121 0.00020 0.00282 0.00000 -0.00025 141 2S 0.00160 0.00039 0.00462 0.00000 -0.00033 142 13 C 1S 0.00108 0.00030 -0.00081 0.00000 0.00011 143 2S -0.00201 -0.00025 0.00148 0.00000 -0.00027 144 2PX 0.00083 0.00037 -0.00042 0.00000 0.00036 145 2PY 0.00281 -0.00121 -0.00013 0.00000 0.00020 146 2PZ 0.00000 0.00000 0.00000 0.00100 0.00000 147 3S -0.00401 -0.00168 -0.00130 0.00000 -0.00052 148 3PX 0.00034 0.00131 0.00005 0.00000 0.00025 149 3PY 0.00170 0.00028 0.00248 0.00000 -0.00017 150 3PZ 0.00000 0.00000 0.00000 0.00121 0.00000 151 4XX 0.00008 -0.00026 0.00005 0.00000 0.00002 152 4YY -0.00003 0.00012 -0.00017 0.00000 0.00000 153 4ZZ -0.00008 -0.00001 0.00001 0.00000 0.00000 154 4XY -0.00015 0.00001 -0.00013 0.00000 -0.00001 155 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 156 4YZ 0.00000 0.00000 0.00000 -0.00022 0.00000 157 14 O 1S -0.00022 0.00035 0.00007 0.00000 -0.00003 158 2S 0.00008 -0.00080 -0.00022 0.00000 0.00010 159 2PX 0.00000 -0.00038 -0.00146 0.00000 -0.00016 160 2PY -0.00203 -0.00025 -0.00174 0.00000 -0.00001 161 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 162 3S 0.00215 -0.00157 0.00036 0.00000 0.00006 163 3PX -0.00094 -0.00016 -0.00117 0.00000 -0.00013 164 3PY -0.00189 -0.00019 -0.00161 0.00000 -0.00003 165 3PZ 0.00000 0.00000 0.00000 -0.00073 0.00000 166 4XX -0.00010 0.00012 0.00008 0.00000 0.00000 167 4YY -0.00009 0.00001 -0.00011 0.00000 0.00000 168 4ZZ -0.00009 0.00000 -0.00003 0.00000 -0.00001 169 4XY 0.00003 0.00004 0.00009 0.00000 -0.00001 170 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 171 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 172 15 H 1S 0.00089 -0.00040 0.00011 0.00000 -0.00001 173 2S 0.00081 -0.00067 -0.00207 0.00000 0.00035 174 16 H 1S -0.00601 0.00799 -0.01253 0.00000 0.00088 175 2S 0.00479 0.01645 -0.00573 0.00000 -0.00098 176 17 H 1S 0.10522 -0.13237 -0.00747 0.00000 0.01808 177 2S 0.03373 -0.09626 -0.01208 0.00000 0.01329 178 18 H 1S 0.11038 0.05168 0.04812 0.09671 -0.00455 179 2S 0.03221 0.04105 0.03074 0.07404 -0.00503 180 19 H 1S 0.11038 0.05168 0.04812 -0.09671 -0.00455 181 2S 0.03221 0.04105 0.03074 -0.07404 -0.00503 11 12 13 14 15 11 4YY 0.00257 12 4ZZ -0.00073 0.00132 13 4XY -0.00079 0.00077 0.00122 14 4XZ 0.00000 0.00000 0.00000 0.00059 15 4YZ 0.00000 0.00000 0.00000 0.00046 0.00245 16 2 O 1S -0.00821 0.00273 0.00182 0.00000 0.00000 17 2S 0.01943 -0.00619 -0.00454 0.00000 0.00000 18 2PX -0.01690 0.00106 -0.01395 0.00000 0.00000 19 2PY 0.02181 -0.01329 -0.02146 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00549 -0.03574 21 3S 0.02189 -0.00558 -0.00233 0.00000 0.00000 22 3PX -0.00868 -0.00154 -0.01084 0.00000 0.00000 23 3PY 0.01212 -0.00829 -0.01391 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00273 -0.02816 25 4XX -0.00098 -0.00025 -0.00049 0.00000 0.00000 26 4YY 0.00117 -0.00026 -0.00046 0.00000 0.00000 27 4ZZ -0.00042 0.00028 0.00057 0.00000 0.00000 28 4XY 0.00001 0.00008 -0.00080 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00112 30 4YZ 0.00000 0.00000 0.00000 0.00047 -0.00042 31 3 C 1S 0.00209 0.00043 0.00083 0.00000 0.00000 32 2S -0.00484 -0.00053 -0.00205 0.00000 0.00000 33 2PX 0.00828 0.00006 0.00770 0.00000 0.00000 34 2PY -0.00200 -0.00149 -0.00351 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00118 -0.00295 36 3S -0.00495 -0.00161 -0.00049 0.00000 0.00000 37 3PX 0.00424 -0.00310 -0.00321 0.00000 0.00000 38 3PY -0.00104 -0.00221 -0.00359 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00040 -0.00117 40 4XX -0.00047 0.00026 -0.00026 0.00000 0.00000 41 4YY 0.00042 -0.00017 0.00001 0.00000 0.00000 42 4ZZ 0.00017 0.00002 0.00021 0.00000 0.00000 43 4XY -0.00062 0.00040 0.00105 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00019 0.00178 45 4YZ 0.00000 0.00000 0.00000 0.00010 -0.00025 46 4 C 1S 0.00018 0.00048 -0.00074 0.00000 0.00000 47 2S -0.00015 -0.00107 0.00119 0.00000 0.00000 48 2PX 0.00075 0.00136 -0.00279 0.00000 0.00000 49 2PY -0.00096 -0.00226 -0.00124 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00057 0.00488 51 3S -0.00130 0.00257 0.00680 0.00000 0.00000 52 3PX -0.00006 0.00005 -0.00109 0.00000 0.00000 53 3PY 0.00064 -0.00398 -0.00382 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00065 0.00573 55 4XX -0.00012 0.00005 -0.00023 0.00000 0.00000 56 4YY 0.00017 -0.00016 0.00018 0.00000 0.00000 57 4ZZ 0.00001 0.00002 -0.00005 0.00000 0.00000 58 4XY 0.00003 -0.00007 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00006 -0.00008 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 61 5 C 1S -0.00006 -0.00024 0.00031 0.00000 0.00000 62 2S -0.00002 0.00045 -0.00065 0.00000 0.00000 63 2PX -0.00017 -0.00097 0.00157 0.00000 0.00000 64 2PY 0.00038 0.00062 -0.00048 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00137 66 3S 0.00052 -0.00053 -0.00261 0.00000 0.00000 67 3PX -0.00052 0.00094 0.00216 0.00000 0.00000 68 3PY -0.00053 0.00088 -0.00027 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00023 -0.00165 70 4XX 0.00007 0.00001 0.00002 0.00000 0.00000 71 4YY -0.00002 -0.00006 -0.00001 0.00000 0.00000 72 4ZZ -0.00002 -0.00001 0.00001 0.00000 0.00000 73 4XY 0.00004 0.00007 0.00010 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00025 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00017 76 6 C 1S 0.00007 0.00010 0.00001 0.00000 0.00000 77 2S -0.00014 -0.00028 -0.00003 0.00000 0.00000 78 2PX 0.00016 0.00020 -0.00006 0.00000 0.00000 79 2PY -0.00046 -0.00064 0.00002 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00026 -0.00346 81 3S -0.00112 0.00027 -0.00003 0.00000 0.00000 82 3PX 0.00047 -0.00050 -0.00041 0.00000 0.00000 83 3PY -0.00024 -0.00033 -0.00015 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00015 -0.00317 85 4XX -0.00001 0.00003 -0.00006 0.00000 0.00000 86 4YY 0.00001 -0.00001 0.00003 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 88 4XY 0.00000 -0.00004 0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 90 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00008 91 7 C 1S 0.00029 0.00004 0.00018 0.00000 0.00000 92 2S -0.00057 -0.00008 -0.00044 0.00000 0.00000 93 2PX 0.00113 0.00012 0.00088 0.00000 0.00000 94 2PY -0.00020 -0.00008 -0.00039 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00020 0.00122 96 3S -0.00056 -0.00120 -0.00170 0.00000 0.00000 97 3PX 0.00092 0.00015 0.00064 0.00000 0.00000 98 3PY 0.00011 -0.00022 0.00006 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00011 0.00122 100 4XX -0.00004 0.00003 0.00001 0.00000 0.00000 101 4YY 0.00006 -0.00002 0.00005 0.00000 0.00000 102 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 103 4XY -0.00007 0.00001 -0.00002 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00032 105 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 8 C 1S -0.00061 0.00002 -0.00017 0.00000 0.00000 107 2S 0.00126 -0.00026 0.00004 0.00000 0.00000 108 2PX -0.00101 -0.00007 -0.00042 0.00000 0.00000 109 2PY 0.00190 -0.00026 0.00120 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00013 0.00485 111 3S 0.00212 -0.00138 -0.00228 0.00000 0.00000 112 3PX -0.00062 0.00154 0.00213 0.00000 0.00000 113 3PY 0.00125 -0.00049 -0.00065 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00018 0.00404 115 4XX -0.00004 -0.00006 -0.00023 0.00000 0.00000 116 4YY -0.00001 0.00001 0.00012 0.00000 0.00000 117 4ZZ 0.00001 -0.00002 -0.00004 0.00000 0.00000 118 4XY 0.00022 0.00001 0.00011 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00020 120 4YZ 0.00000 0.00000 0.00000 0.00004 0.00001 121 9 O 1S 0.00014 0.00005 0.00009 0.00000 0.00000 122 2S -0.00017 -0.00015 -0.00033 0.00000 0.00000 123 2PX 0.00041 0.00052 0.00160 0.00000 0.00000 124 2PY 0.00152 -0.00048 -0.00198 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00061 -0.00064 126 3S -0.00022 -0.00001 -0.00006 0.00000 0.00000 127 3PX 0.00029 0.00085 0.00200 0.00000 0.00000 128 3PY 0.00101 -0.00017 -0.00111 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00042 -0.00157 130 4XX -0.00007 -0.00006 -0.00014 0.00000 0.00000 131 4YY 0.00011 0.00002 0.00000 0.00000 0.00000 132 4ZZ -0.00002 0.00000 0.00004 0.00000 0.00000 133 4XY 0.00007 0.00002 0.00010 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00019 135 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00004 136 10 H 1S -0.00021 0.00015 -0.00032 0.00000 0.00000 137 2S -0.00019 0.00121 0.00210 0.00000 0.00000 138 11 H 1S 0.00027 -0.00005 0.00026 0.00000 0.00000 139 2S 0.00062 -0.00006 0.00059 0.00000 0.00000 140 12 H 1S 0.00005 0.00023 -0.00020 0.00000 0.00000 141 2S -0.00007 0.00051 -0.00025 0.00000 0.00000 142 13 C 1S 0.00001 -0.00007 -0.00018 0.00000 0.00000 143 2S 0.00006 0.00014 0.00034 0.00000 0.00000 144 2PX -0.00039 -0.00021 -0.00038 0.00000 0.00000 145 2PY 0.00003 0.00000 -0.00041 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 -0.00005 -0.00053 147 3S 0.00063 -0.00029 0.00063 0.00000 0.00000 148 3PX -0.00022 -0.00009 -0.00030 0.00000 0.00000 149 3PY -0.00018 0.00051 0.00012 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00003 -0.00043 151 4XX 0.00000 0.00001 -0.00005 0.00000 0.00000 152 4YY 0.00001 -0.00002 0.00002 0.00000 0.00000 153 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 154 4XY 0.00001 0.00001 0.00004 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 157 14 O 1S 0.00003 0.00002 0.00003 0.00000 0.00000 158 2S -0.00009 -0.00006 -0.00007 0.00000 0.00000 159 2PX 0.00033 0.00005 0.00029 0.00000 0.00000 160 2PY 0.00003 -0.00006 0.00036 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00086 162 3S -0.00003 0.00018 -0.00007 0.00000 0.00000 163 3PX 0.00021 -0.00004 0.00026 0.00000 0.00000 164 3PY 0.00006 -0.00008 0.00033 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00076 166 4XX -0.00002 -0.00001 0.00000 0.00000 0.00000 167 4YY 0.00001 -0.00001 0.00000 0.00000 0.00000 168 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 169 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 172 15 H 1S 0.00008 0.00000 -0.00006 0.00000 0.00000 173 2S 0.00004 -0.00040 -0.00039 0.00000 0.00000 174 16 H 1S -0.00036 -0.00159 0.00073 0.00000 0.00000 175 2S -0.00021 0.00020 0.00185 0.00000 0.00000 176 17 H 1S -0.00859 -0.00685 0.00005 0.00000 0.00000 177 2S -0.00642 -0.00592 -0.00108 0.00000 0.00000 178 18 H 1S -0.00334 0.00869 0.00491 0.00760 0.01272 179 2S -0.00173 0.00606 0.00425 0.00602 0.01400 180 19 H 1S -0.00334 0.00869 0.00491 -0.00760 -0.01272 181 2S -0.00173 0.00606 0.00425 -0.00602 -0.01400 16 17 18 19 20 16 2 O 1S 2.07776 17 2S -0.17596 0.48291 18 2PX 0.02745 -0.06360 0.58997 19 2PY 0.02953 -0.05633 0.08040 0.60997 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.81228 21 3S -0.25746 0.59155 -0.11273 -0.15940 0.00000 22 3PX 0.01354 -0.03487 0.37652 0.10160 0.00000 23 3PY 0.02187 -0.04894 0.08218 0.37834 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.60302 25 4XX -0.01125 -0.00162 0.02471 -0.00155 0.00000 26 4YY -0.01101 -0.00170 -0.00889 0.02445 0.00000 27 4ZZ -0.00590 -0.01197 -0.00971 -0.00599 0.00000 28 4XY 0.00441 -0.00950 0.01681 0.01719 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.02380 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01934 31 3 C 1S 0.00843 -0.01117 -0.07335 0.00808 0.00000 32 2S -0.00808 0.01043 0.14807 -0.01270 0.00000 33 2PX 0.04008 -0.08773 -0.34013 0.02884 0.00000 34 2PY -0.01139 0.02440 0.08513 -0.00096 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.07163 36 3S 0.01620 -0.04060 0.08331 -0.00533 0.00000 37 3PX -0.02708 0.06229 0.01986 0.05007 0.00000 38 3PY 0.01070 -0.01921 0.07074 0.04434 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02381 40 4XX -0.00817 0.01767 0.02083 -0.01421 0.00000 41 4YY 0.00468 -0.00987 -0.01022 0.01172 0.00000 42 4ZZ 0.00230 -0.00487 -0.01032 0.00163 0.00000 43 4XY 0.00075 -0.00162 -0.01440 -0.02180 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03897 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00634 46 4 C 1S -0.00133 0.00354 0.01890 0.01051 0.00000 47 2S 0.00171 -0.00507 -0.03494 -0.01978 0.00000 48 2PX -0.00820 0.01836 0.07425 0.03238 0.00000 49 2PY 0.00248 -0.00005 0.03051 0.01668 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09914 51 3S 0.00559 -0.01648 -0.14010 -0.11515 0.00000 52 3PX 0.00474 -0.00777 0.02685 0.01092 0.00000 53 3PY -0.00361 0.01129 0.06217 0.05805 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10852 55 4XX -0.00132 0.00227 0.00812 0.00013 0.00000 56 4YY 0.00084 -0.00172 -0.00781 0.00101 0.00000 57 4ZZ -0.00034 0.00090 0.00139 0.00033 0.00000 58 4XY 0.00009 -0.00050 -0.00122 0.00064 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00025 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00109 61 5 C 1S 0.00102 -0.00133 -0.00997 -0.00295 0.00000 62 2S -0.00211 0.00333 0.02208 0.00473 0.00000 63 2PX 0.00664 -0.01245 -0.04769 -0.00982 0.00000 64 2PY -0.00077 0.00258 0.00806 0.00350 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.01445 66 3S -0.00941 0.01828 0.06012 0.03745 0.00000 67 3PX 0.00073 -0.00137 -0.03904 -0.04067 0.00000 68 3PY -0.00337 0.00658 0.02137 -0.00270 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.01866 70 4XX -0.00001 0.00000 -0.00151 0.00028 0.00000 71 4YY 0.00016 -0.00024 0.00022 0.00021 0.00000 72 4ZZ 0.00003 0.00001 -0.00018 -0.00032 0.00000 73 4XY -0.00013 0.00012 -0.00257 -0.00145 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00514 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00324 76 6 C 1S 0.00008 -0.00063 -0.00163 0.00083 0.00000 77 2S -0.00041 0.00120 0.00294 -0.00166 0.00000 78 2PX 0.00112 -0.00075 -0.00523 0.00331 0.00000 79 2PY 0.00098 -0.00297 0.00244 0.00282 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.06198 81 3S 0.00162 -0.00272 0.01688 -0.00698 0.00000 82 3PX -0.00130 0.00326 -0.00060 0.01061 0.00000 83 3PY 0.00162 -0.00364 0.00459 0.00673 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.05924 85 4XX -0.00037 0.00081 0.00156 -0.00025 0.00000 86 4YY 0.00017 -0.00043 -0.00072 0.00028 0.00000 87 4ZZ -0.00004 0.00011 0.00006 0.00005 0.00000 88 4XY 0.00021 -0.00040 -0.00115 -0.00018 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00087 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 91 7 C 1S 0.00125 -0.00272 -0.00639 0.00305 0.00000 92 2S -0.00262 0.00558 0.01651 -0.00626 0.00000 93 2PX 0.00643 -0.01318 -0.03040 0.01032 0.00000 94 2PY -0.00445 0.00829 0.01359 -0.00627 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01906 96 3S -0.01564 0.03233 0.04650 -0.00431 0.00000 97 3PX 0.00806 -0.01648 -0.02780 0.01328 0.00000 98 3PY -0.00591 0.01184 0.00065 -0.00774 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01928 100 4XX -0.00030 0.00079 0.00041 -0.00135 0.00000 101 4YY 0.00036 -0.00083 -0.00180 0.00106 0.00000 102 4ZZ 0.00009 -0.00011 0.00033 0.00030 0.00000 103 4XY -0.00019 0.00050 0.00126 -0.00121 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00576 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 106 8 C 1S -0.00450 0.00910 0.00790 -0.01395 0.00000 107 2S 0.00837 -0.01883 -0.01533 0.03082 0.00000 108 2PX -0.01109 0.02204 0.02007 -0.02182 0.00000 109 2PY 0.01531 -0.03740 -0.03946 0.04657 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.08798 111 3S 0.02776 -0.05588 0.00407 0.09588 0.00000 112 3PX 0.01258 -0.02797 -0.04627 -0.02184 0.00000 113 3PY 0.01131 -0.02520 -0.01175 0.04001 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07660 115 4XX -0.00030 0.00056 0.00438 0.00147 0.00000 116 4YY -0.00036 0.00059 -0.00089 -0.00096 0.00000 117 4ZZ -0.00039 0.00083 0.00060 -0.00001 0.00000 118 4XY 0.00092 -0.00137 -0.00721 0.00072 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00389 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00038 121 9 O 1S -0.00137 0.00268 -0.00036 -0.00584 0.00000 122 2S 0.00115 -0.00158 0.00310 0.01217 0.00000 123 2PX -0.00627 0.01803 -0.02853 -0.03039 0.00000 124 2PY 0.01121 -0.02323 -0.00201 0.03732 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.01608 126 3S 0.01366 -0.02819 -0.00799 0.02867 0.00000 127 3PX -0.00698 0.01577 -0.03882 -0.03760 0.00000 128 3PY 0.00799 -0.01706 -0.00730 0.02125 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.03329 130 4XX -0.00064 0.00126 0.00360 0.00079 0.00000 131 4YY -0.00037 0.00056 -0.00177 -0.00044 0.00000 132 4ZZ -0.00099 0.00210 0.00016 -0.00191 0.00000 133 4XY -0.00023 0.00054 -0.00243 -0.00074 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00351 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00124 136 10 H 1S 0.00041 -0.00263 0.00111 -0.00163 0.00000 137 2S -0.01080 0.02010 -0.03830 -0.05079 0.00000 138 11 H 1S 0.00324 -0.00643 -0.01023 0.00636 0.00000 139 2S 0.00287 -0.00604 -0.02010 0.00732 0.00000 140 12 H 1S -0.00052 0.00215 0.00297 0.00039 0.00000 141 2S -0.00102 0.00272 0.00816 -0.00160 0.00000 142 13 C 1S -0.00037 0.00025 0.00446 0.00162 0.00000 143 2S 0.00048 -0.00036 -0.00923 -0.00379 0.00000 144 2PX -0.00128 0.00222 0.01384 0.00358 0.00000 145 2PY -0.00122 0.00206 0.01274 0.00335 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00906 147 3S 0.00533 -0.01036 -0.03077 0.00307 0.00000 148 3PX -0.00064 0.00137 0.01047 0.00344 0.00000 149 3PY -0.00259 0.00497 0.00578 -0.00852 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00907 151 4XX 0.00004 -0.00011 0.00125 0.00065 0.00000 152 4YY 0.00012 -0.00016 -0.00068 0.00001 0.00000 153 4ZZ -0.00006 0.00013 -0.00014 -0.00024 0.00000 154 4XY 0.00021 -0.00053 -0.00121 -0.00017 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00087 156 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00107 157 14 O 1S 0.00016 0.00002 -0.00103 -0.00023 0.00000 158 2S 0.00000 -0.00062 0.00236 0.00126 0.00000 159 2PX 0.00098 -0.00282 -0.01067 -0.00240 0.00000 160 2PY 0.00109 -0.00388 -0.00908 -0.00154 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01095 162 3S -0.00205 0.00299 0.00507 -0.00301 0.00000 163 3PX 0.00140 -0.00330 -0.00975 -0.00105 0.00000 164 3PY 0.00124 -0.00371 -0.00962 -0.00118 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01042 166 4XX 0.00002 0.00006 0.00023 0.00012 0.00000 167 4YY 0.00020 -0.00037 -0.00028 0.00030 0.00000 168 4ZZ 0.00013 -0.00023 -0.00026 0.00008 0.00000 169 4XY -0.00002 0.00013 -0.00002 -0.00008 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00014 171 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00031 172 15 H 1S -0.00021 0.00079 0.00179 0.00041 0.00000 173 2S 0.00007 0.00027 0.00718 0.00643 0.00000 174 16 H 1S 0.00376 -0.00562 -0.02215 -0.00519 0.00000 175 2S 0.00439 -0.00770 -0.03815 -0.01571 0.00000 176 17 H 1S 0.01289 -0.02952 0.04364 -0.00375 0.00000 177 2S 0.00993 -0.02239 0.05676 -0.01061 0.00000 178 18 H 1S 0.00365 -0.01022 -0.00988 -0.04041 -0.05886 179 2S -0.00331 0.00575 -0.02852 -0.06730 -0.12299 180 19 H 1S 0.00365 -0.01022 -0.00988 -0.04041 0.05886 181 2S -0.00331 0.00575 -0.02852 -0.06730 0.12299 21 22 23 24 25 21 3S 0.75780 22 3PX -0.06936 0.24832 23 3PY -0.11569 0.08380 0.23790 24 3PZ 0.00000 0.00000 0.00000 0.45447 25 4XX -0.00370 0.01564 0.00058 0.00000 0.00153 26 4YY -0.00615 -0.00374 0.01427 0.00000 -0.00065 27 4ZZ -0.01272 -0.00693 -0.00384 0.00000 -0.00038 28 4XY -0.01356 0.01097 0.01134 0.00000 0.00035 29 4XZ 0.00000 0.00000 0.00000 0.01677 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01380 0.00000 31 3 C 1S -0.01815 -0.05050 0.00239 0.00000 -0.00722 32 2S -0.01442 0.08743 0.00148 0.00000 0.01279 33 2PX -0.09282 -0.21769 0.00006 0.00000 -0.01293 34 2PY 0.03433 0.04237 -0.00589 0.00000 0.00489 35 2PZ 0.00000 0.00000 0.00000 0.01752 0.00000 36 3S -0.05956 0.05362 0.00838 0.00000 0.00961 37 3PX 0.07887 0.02335 0.03285 0.00000 0.00158 38 3PY -0.02966 0.04627 0.02763 0.00000 0.00300 39 3PZ 0.00000 0.00000 0.00000 -0.00553 0.00000 40 4XX 0.02499 0.01261 -0.00810 0.00000 0.00079 41 4YY -0.01502 -0.00601 0.00683 0.00000 -0.00041 42 4ZZ -0.00502 -0.00630 0.00054 0.00000 -0.00068 43 4XY 0.00075 -0.01136 -0.01430 0.00000 -0.00027 44 4XZ 0.00000 0.00000 0.00000 -0.02989 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00500 0.00000 46 4 C 1S 0.00150 0.01329 0.00998 0.00000 -0.00019 47 2S 0.00425 -0.02328 -0.02092 0.00000 0.00053 48 2PX 0.05224 0.06956 0.02697 0.00000 -0.00361 49 2PY -0.02866 0.01928 0.01022 0.00000 0.00126 50 2PZ 0.00000 0.00000 0.00000 -0.09340 0.00000 51 3S 0.00020 -0.10175 -0.08457 0.00000 -0.00521 52 3PX 0.00514 0.02726 0.01063 0.00000 -0.00146 53 3PY -0.00282 0.04710 0.03865 0.00000 0.00372 54 3PZ 0.00000 0.00000 0.00000 -0.09572 0.00000 55 4XX 0.00325 0.00524 0.00036 0.00000 0.00025 56 4YY -0.00349 -0.00500 0.00021 0.00000 -0.00014 57 4ZZ 0.00068 0.00090 0.00058 0.00000 -0.00003 58 4XY -0.00165 -0.00136 0.00026 0.00000 0.00022 59 4XZ 0.00000 0.00000 0.00000 0.00165 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00172 0.00000 61 5 C 1S -0.00986 -0.00983 -0.00217 0.00000 0.00045 62 2S 0.01719 0.02059 0.00414 0.00000 -0.00068 63 2PX -0.05013 -0.04709 -0.00775 0.00000 0.00219 64 2PY 0.00557 0.00382 -0.00162 0.00000 -0.00049 65 2PZ 0.00000 0.00000 0.00000 0.02007 0.00000 66 3S 0.02030 0.04399 0.02650 0.00000 0.00211 67 3PX -0.00458 -0.03208 -0.02610 0.00000 -0.00096 68 3PY 0.00799 0.01120 -0.00246 0.00000 0.00056 69 3PZ 0.00000 0.00000 0.00000 0.02359 0.00000 70 4XX 0.00076 -0.00086 0.00003 0.00000 -0.00006 71 4YY -0.00122 -0.00003 0.00006 0.00000 0.00007 72 4ZZ -0.00061 -0.00042 -0.00017 0.00000 0.00004 73 4XY 0.00014 -0.00220 -0.00110 0.00000 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00474 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00288 0.00000 76 6 C 1S 0.00335 -0.00040 0.00066 0.00000 -0.00034 77 2S -0.00379 0.00103 -0.00162 0.00000 0.00055 78 2PX -0.00725 -0.00557 0.00417 0.00000 -0.00019 79 2PY -0.00293 0.00456 0.00646 0.00000 0.00036 80 2PZ 0.00000 0.00000 0.00000 0.05750 0.00000 81 3S -0.00760 0.00738 -0.00475 0.00000 0.00094 82 3PX -0.00334 -0.00085 0.00703 0.00000 0.00045 83 3PY -0.00632 0.00396 0.00551 0.00000 0.00031 84 3PZ 0.00000 0.00000 0.00000 0.05364 0.00000 85 4XX 0.00241 0.00132 -0.00022 0.00000 -0.00006 86 4YY -0.00139 -0.00062 0.00031 0.00000 0.00004 87 4ZZ -0.00010 -0.00005 0.00005 0.00000 0.00001 88 4XY -0.00132 -0.00120 -0.00034 0.00000 0.00007 89 4XZ 0.00000 0.00000 0.00000 0.00090 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00139 0.00000 91 7 C 1S -0.00667 -0.00424 0.00170 0.00000 0.00002 92 2S 0.01444 0.01144 -0.00470 0.00000 0.00006 93 2PX -0.04548 -0.02567 0.00415 0.00000 0.00068 94 2PY 0.03312 0.01303 -0.00865 0.00000 -0.00045 95 2PZ 0.00000 0.00000 0.00000 -0.02206 0.00000 96 3S 0.03636 0.03102 -0.00350 0.00000 0.00168 97 3PX -0.03180 -0.01999 0.00725 0.00000 -0.00031 98 3PY 0.02318 0.00293 -0.00578 0.00000 -0.00006 99 3PZ 0.00000 0.00000 0.00000 -0.02038 0.00000 100 4XX 0.00175 0.00015 -0.00095 0.00000 -0.00004 101 4YY -0.00223 -0.00108 0.00091 0.00000 0.00002 102 4ZZ -0.00067 0.00007 0.00022 0.00000 0.00005 103 4XY 0.00017 0.00037 -0.00096 0.00000 0.00007 104 4XZ 0.00000 0.00000 0.00000 0.00546 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00000 106 8 C 1S 0.02279 0.00493 -0.00967 0.00000 -0.00005 107 2S -0.03326 -0.00570 0.02069 0.00000 -0.00045 108 2PX 0.07837 0.02291 -0.01277 0.00000 -0.00126 109 2PY -0.06045 -0.01388 0.03310 0.00000 0.00019 110 2PZ 0.00000 0.00000 0.00000 -0.08779 0.00000 111 3S -0.08665 0.01059 0.06076 0.00000 -0.00064 112 3PX -0.01792 -0.03289 -0.01618 0.00000 -0.00251 113 3PY -0.04524 -0.00601 0.02236 0.00000 -0.00082 114 3PZ 0.00000 0.00000 0.00000 -0.07090 0.00000 115 4XX -0.00005 0.00266 0.00030 0.00000 -0.00004 116 4YY 0.00000 -0.00081 0.00010 0.00000 0.00030 117 4ZZ 0.00161 0.00051 -0.00001 0.00000 -0.00002 118 4XY -0.00222 -0.00543 -0.00022 0.00000 -0.00029 119 4XZ 0.00000 0.00000 0.00000 -0.00382 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00233 0.00000 121 9 O 1S 0.00424 0.00115 -0.00448 0.00000 0.00003 122 2S -0.00504 -0.00175 0.00919 0.00000 0.00003 123 2PX 0.01522 -0.02816 -0.01447 0.00000 0.00138 124 2PY -0.07531 -0.01140 0.00863 0.00000 -0.00213 125 2PZ 0.00000 0.00000 0.00000 0.03597 0.00000 126 3S -0.03404 -0.00795 0.02092 0.00000 -0.00015 127 3PX 0.01908 -0.03263 -0.02284 0.00000 -0.00012 128 3PY -0.04909 -0.01166 0.00269 0.00000 -0.00182 129 3PZ 0.00000 0.00000 0.00000 0.04595 0.00000 130 4XX 0.00303 0.00271 0.00063 0.00000 0.00003 131 4YY -0.00261 -0.00191 -0.00118 0.00000 -0.00014 132 4ZZ 0.00397 0.00033 -0.00088 0.00000 0.00007 133 4XY 0.00036 -0.00190 -0.00003 0.00000 0.00008 134 4XZ 0.00000 0.00000 0.00000 -0.00323 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00168 0.00000 136 10 H 1S -0.00635 -0.00001 -0.00730 0.00000 -0.00165 137 2S 0.03644 -0.02790 -0.03664 0.00000 -0.00222 138 11 H 1S -0.02292 -0.00857 0.00658 0.00000 0.00026 139 2S -0.01911 -0.01304 0.00766 0.00000 -0.00002 140 12 H 1S 0.00179 0.00131 0.00058 0.00000 -0.00019 141 2S 0.01025 0.00685 -0.00049 0.00000 -0.00071 142 13 C 1S 0.00559 0.00526 0.00041 0.00000 -0.00028 143 2S -0.00817 -0.01045 -0.00271 0.00000 0.00044 144 2PX 0.00942 0.01526 0.00877 0.00000 -0.00017 145 2PY 0.01080 0.01298 0.00079 0.00000 -0.00042 146 2PZ 0.00000 0.00000 0.00000 0.01004 0.00000 147 3S -0.01944 -0.02459 -0.00149 0.00000 0.00003 148 3PX 0.00289 0.00776 0.00395 0.00000 0.00049 149 3PY 0.00997 0.00472 -0.00527 0.00000 -0.00039 150 3PZ 0.00000 0.00000 0.00000 0.00912 0.00000 151 4XX 0.00080 0.00131 0.00066 0.00000 -0.00004 152 4YY -0.00082 -0.00070 -0.00022 0.00000 0.00003 153 4ZZ 0.00023 -0.00015 -0.00028 0.00000 0.00000 154 4XY -0.00077 -0.00104 -0.00033 0.00000 0.00003 155 4XZ 0.00000 0.00000 0.00000 -0.00115 0.00000 156 4YZ 0.00000 0.00000 0.00000 -0.00111 0.00000 157 14 O 1S -0.00159 -0.00153 -0.00094 0.00000 0.00005 158 2S 0.00265 0.00346 0.00302 0.00000 -0.00002 159 2PX -0.00265 -0.00938 -0.00758 0.00000 -0.00006 160 2PY -0.00209 -0.00574 -0.00136 0.00000 0.00031 161 2PZ 0.00000 0.00000 0.00000 -0.01222 0.00000 162 3S 0.00838 0.00552 -0.00165 0.00000 -0.00048 163 3PX -0.00383 -0.00804 -0.00387 0.00000 0.00004 164 3PY -0.00364 -0.00675 -0.00139 0.00000 0.00023 165 3PZ 0.00000 0.00000 0.00000 -0.01156 0.00000 166 4XX -0.00030 0.00010 0.00045 0.00000 0.00004 167 4YY -0.00030 -0.00016 0.00011 0.00000 0.00001 168 4ZZ -0.00014 -0.00018 -0.00002 0.00000 0.00000 169 4XY -0.00011 -0.00016 -0.00009 0.00000 -0.00001 170 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 171 4YZ 0.00000 0.00000 0.00000 -0.00031 0.00000 172 15 H 1S 0.00064 0.00127 -0.00131 0.00000 -0.00006 173 2S -0.00038 0.00628 0.00348 0.00000 0.00013 174 16 H 1S -0.02294 -0.01734 -0.00780 0.00000 0.00055 175 2S -0.02164 -0.02821 -0.01271 0.00000 -0.00116 176 17 H 1S -0.05840 0.04384 0.00070 0.00000 0.00746 177 2S -0.03958 0.04611 -0.00204 0.00000 0.00676 178 18 H 1S -0.01457 -0.01685 -0.03019 -0.06139 -0.00298 179 2S 0.01734 -0.02930 -0.04515 -0.10946 -0.00280 180 19 H 1S -0.01457 -0.01685 -0.03019 0.06139 -0.00298 181 2S 0.01734 -0.02930 -0.04515 0.10946 -0.00280 26 27 28 29 30 26 4YY 0.00161 27 4ZZ 0.00002 0.00069 28 4XY 0.00030 -0.00017 0.00148 29 4XZ 0.00000 0.00000 0.00000 0.00102 30 4YZ 0.00000 0.00000 0.00000 0.00045 0.00070 31 3 C 1S 0.00414 0.00482 0.00039 0.00000 0.00000 32 2S -0.00534 -0.00571 0.00058 0.00000 0.00000 33 2PX 0.00616 0.00673 -0.00365 0.00000 0.00000 34 2PY -0.00638 -0.00200 0.01254 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.01278 -0.00088 36 3S -0.00419 -0.00208 -0.00178 0.00000 0.00000 37 3PX 0.00033 -0.00294 -0.00044 0.00000 0.00000 38 3PY -0.00108 -0.00103 0.00551 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00765 -0.00123 40 4XX -0.00116 -0.00071 0.00022 0.00000 0.00000 41 4YY 0.00085 0.00032 -0.00008 0.00000 0.00000 42 4ZZ 0.00036 0.00043 -0.00005 0.00000 0.00000 43 4XY -0.00072 0.00049 -0.00073 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00088 -0.00095 45 4YZ 0.00000 0.00000 0.00000 0.00014 0.00024 46 4 C 1S 0.00108 -0.00020 -0.00024 0.00000 0.00000 47 2S -0.00242 0.00004 0.00052 0.00000 0.00000 48 2PX 0.00222 -0.00131 -0.00201 0.00000 0.00000 49 2PY 0.00334 0.00160 -0.00326 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00386 -0.00306 51 3S -0.00256 0.00377 -0.00306 0.00000 0.00000 52 3PX 0.00064 0.00008 -0.00150 0.00000 0.00000 53 3PY 0.00121 -0.00128 0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00172 -0.00277 55 4XX -0.00022 -0.00022 0.00031 0.00000 0.00000 56 4YY 0.00028 0.00018 -0.00038 0.00000 0.00000 57 4ZZ 0.00009 0.00001 -0.00005 0.00000 0.00000 58 4XY -0.00010 -0.00006 0.00015 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00036 0.00009 60 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00010 61 5 C 1S 0.00027 0.00046 0.00000 0.00000 0.00000 62 2S -0.00042 -0.00084 0.00003 0.00000 0.00000 63 2PX 0.00075 0.00173 -0.00029 0.00000 0.00000 64 2PY 0.00020 0.00038 0.00029 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00127 0.00121 66 3S -0.00007 -0.00246 0.00175 0.00000 0.00000 67 3PX -0.00040 0.00137 -0.00195 0.00000 0.00000 68 3PY -0.00041 -0.00041 0.00116 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00131 0.00106 70 4XX -0.00005 -0.00002 0.00009 0.00000 0.00000 71 4YY 0.00005 0.00002 -0.00006 0.00000 0.00000 72 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 73 4XY -0.00009 0.00001 0.00006 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00015 0.00016 75 4YZ 0.00000 0.00000 0.00000 0.00011 -0.00011 76 6 C 1S -0.00005 -0.00003 0.00002 0.00000 0.00000 77 2S -0.00011 -0.00012 -0.00016 0.00000 0.00000 78 2PX 0.00101 0.00088 0.00006 0.00000 0.00000 79 2PY 0.00004 -0.00032 -0.00020 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00266 0.00236 81 3S -0.00060 0.00009 0.00117 0.00000 0.00000 82 3PX 0.00073 0.00003 -0.00004 0.00000 0.00000 83 3PY 0.00031 -0.00011 0.00024 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00183 0.00211 85 4XX -0.00008 -0.00002 0.00012 0.00000 0.00000 86 4YY 0.00005 0.00001 -0.00006 0.00000 0.00000 87 4ZZ 0.00002 0.00001 0.00000 0.00000 0.00000 88 4XY -0.00001 0.00004 0.00002 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00003 0.00003 90 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00007 91 7 C 1S 0.00044 0.00006 -0.00074 0.00000 0.00000 92 2S -0.00125 -0.00041 0.00160 0.00000 0.00000 93 2PX 0.00226 0.00047 -0.00287 0.00000 0.00000 94 2PY -0.00195 -0.00069 0.00124 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00097 -0.00081 96 3S -0.00112 -0.00169 0.00111 0.00000 0.00000 97 3PX 0.00151 0.00067 -0.00113 0.00000 0.00000 98 3PY -0.00072 -0.00030 -0.00074 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00097 -0.00059 100 4XX -0.00010 0.00003 0.00008 0.00000 0.00000 101 4YY 0.00015 0.00000 -0.00020 0.00000 0.00000 102 4ZZ 0.00004 0.00000 -0.00002 0.00000 0.00000 103 4XY -0.00010 0.00000 0.00012 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00015 0.00023 105 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 106 8 C 1S -0.00170 -0.00039 0.00133 0.00000 0.00000 107 2S 0.00269 -0.00018 -0.00286 0.00000 0.00000 108 2PX -0.00414 -0.00050 0.00352 0.00000 0.00000 109 2PY 0.00478 -0.00077 -0.00781 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00300 -0.00431 111 3S 0.00488 0.00034 0.00052 0.00000 0.00000 112 3PX -0.00078 0.00179 0.00142 0.00000 0.00000 113 3PY 0.00289 -0.00002 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00117 -0.00311 115 4XX 0.00007 -0.00012 0.00040 0.00000 0.00000 116 4YY -0.00010 0.00000 -0.00033 0.00000 0.00000 117 4ZZ -0.00006 0.00001 0.00011 0.00000 0.00000 118 4XY 0.00013 0.00021 0.00017 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00010 -0.00004 120 4YZ 0.00000 0.00000 0.00000 0.00051 -0.00008 121 9 O 1S -0.00090 -0.00015 -0.00034 0.00000 0.00000 122 2S 0.00183 0.00039 0.00084 0.00000 0.00000 123 2PX -0.00253 0.00219 -0.00154 0.00000 0.00000 124 2PY 0.00449 -0.00092 0.00384 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00264 -0.00077 126 3S 0.00214 0.00119 0.00152 0.00000 0.00000 127 3PX -0.00185 0.00159 -0.00148 0.00000 0.00000 128 3PY 0.00273 -0.00048 0.00293 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00210 0.00015 130 4XX -0.00006 -0.00009 0.00025 0.00000 0.00000 131 4YY 0.00029 -0.00008 -0.00010 0.00000 0.00000 132 4ZZ -0.00021 0.00000 -0.00008 0.00000 0.00000 133 4XY -0.00012 0.00015 -0.00017 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00011 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 136 10 H 1S 0.00165 -0.00096 0.00119 0.00000 0.00000 137 2S -0.00109 0.00023 -0.00101 0.00000 0.00000 138 11 H 1S 0.00132 0.00027 -0.00097 0.00000 0.00000 139 2S 0.00156 0.00037 -0.00207 0.00000 0.00000 140 12 H 1S 0.00030 0.00037 0.00027 0.00000 0.00000 141 2S -0.00002 0.00017 0.00044 0.00000 0.00000 142 13 C 1S -0.00017 -0.00026 -0.00016 0.00000 0.00000 143 2S 0.00004 0.00037 0.00026 0.00000 0.00000 144 2PX -0.00002 -0.00067 0.00001 0.00000 0.00000 145 2PY -0.00014 -0.00047 -0.00016 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 -0.00026 0.00034 147 3S 0.00016 0.00082 0.00049 0.00000 0.00000 148 3PX -0.00028 -0.00044 0.00054 0.00000 0.00000 149 3PY -0.00020 -0.00017 -0.00048 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00033 151 4XX -0.00002 -0.00005 0.00002 0.00000 0.00000 152 4YY 0.00003 0.00003 0.00000 0.00000 0.00000 153 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 154 4XY -0.00004 0.00002 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00007 -0.00007 156 4YZ 0.00000 0.00000 0.00000 0.00004 -0.00005 157 14 O 1S 0.00012 0.00018 -0.00005 0.00000 0.00000 158 2S -0.00027 -0.00041 0.00022 0.00000 0.00000 159 2PX -0.00034 0.00016 -0.00019 0.00000 0.00000 160 2PY -0.00062 -0.00025 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00062 -0.00068 162 3S -0.00011 -0.00035 -0.00047 0.00000 0.00000 163 3PX -0.00028 0.00012 0.00004 0.00000 0.00000 164 3PY -0.00039 -0.00006 -0.00004 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00051 -0.00061 166 4XX 0.00001 0.00000 0.00004 0.00000 0.00000 167 4YY -0.00002 0.00000 0.00003 0.00000 0.00000 168 4ZZ -0.00002 0.00000 0.00002 0.00000 0.00000 169 4XY 0.00002 0.00002 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00002 171 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00002 172 15 H 1S 0.00010 0.00004 -0.00007 0.00000 0.00000 173 2S 0.00027 -0.00010 0.00000 0.00000 0.00000 174 16 H 1S 0.00129 0.00148 -0.00237 0.00000 0.00000 175 2S 0.00198 0.00182 -0.00317 0.00000 0.00000 176 17 H 1S -0.00078 -0.00087 -0.00532 0.00000 0.00000 177 2S -0.00255 -0.00073 -0.00280 0.00000 0.00000 178 18 H 1S 0.00247 0.00053 0.00054 -0.00294 0.00368 179 2S -0.00051 0.00101 -0.00061 -0.00358 0.00114 180 19 H 1S 0.00247 0.00053 0.00054 0.00294 -0.00368 181 2S -0.00051 0.00101 -0.00061 0.00358 -0.00114 31 32 33 34 35 31 3 C 1S 2.05445 32 2S -0.07506 0.32444 33 2PX -0.01989 0.04155 0.34368 34 2PY 0.00381 -0.00662 0.03247 0.43413 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.36943 36 3S -0.15849 0.24165 0.05726 -0.06252 0.00000 37 3PX -0.05101 0.04848 0.00119 -0.02400 0.00000 38 3PY 0.00744 -0.00626 -0.01898 0.11829 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.23632 40 4XX -0.01302 0.00053 -0.01772 0.01259 0.00000 41 4YY -0.01400 0.00044 0.00852 -0.01178 0.00000 42 4ZZ -0.00666 -0.01520 0.00183 -0.00033 0.00000 43 4XY -0.00083 0.00113 0.01041 0.00642 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00577 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00134 46 4 C 1S 0.01812 -0.03754 -0.05162 -0.05696 0.00000 47 2S -0.03896 0.06919 0.09896 0.11654 0.00000 48 2PX 0.06220 -0.13440 -0.14120 -0.18310 0.00000 49 2PY 0.05391 -0.11070 -0.15916 -0.13952 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.22453 51 3S 0.03809 -0.01320 0.12340 0.10327 0.00000 52 3PX 0.02576 -0.04897 -0.05008 -0.09768 0.00000 53 3PY -0.01703 -0.00211 -0.07426 -0.04754 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.15896 55 4XX -0.00106 0.00076 -0.00409 0.00608 0.00000 56 4YY -0.00132 0.00168 0.00371 -0.00792 0.00000 57 4ZZ 0.00156 -0.00424 -0.00512 -0.00465 0.00000 58 4XY -0.00499 0.01016 0.00835 0.00751 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01225 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00987 61 5 C 1S -0.00388 0.01009 0.00999 0.00770 0.00000 62 2S 0.01021 -0.02267 -0.02422 -0.01858 0.00000 63 2PX -0.01747 0.04511 0.03013 0.02935 0.00000 64 2PY 0.00018 -0.00065 0.00402 0.00328 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04339 66 3S -0.02142 0.00911 -0.04467 0.00544 0.00000 67 3PX 0.01474 -0.00737 0.00710 -0.01758 0.00000 68 3PY 0.00092 -0.00061 -0.01485 0.01989 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05383 70 4XX -0.00171 0.00325 0.00556 0.00474 0.00000 71 4YY 0.00085 -0.00134 -0.00273 -0.00197 0.00000 72 4ZZ 0.00009 0.00024 -0.00028 0.00023 0.00000 73 4XY -0.00137 0.00320 0.00459 0.00472 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00985 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00594 76 6 C 1S -0.00294 0.00478 0.00689 -0.00157 0.00000 77 2S 0.00456 -0.00951 -0.01492 0.00271 0.00000 78 2PX -0.00701 0.01489 0.01876 -0.01138 0.00000 79 2PY 0.00292 -0.00695 -0.01702 -0.02132 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.12292 81 3S 0.01946 -0.01988 -0.02503 0.03261 0.00000 82 3PX -0.01543 0.01737 0.00972 -0.00576 0.00000 83 3PY -0.00011 -0.00181 -0.00785 -0.00746 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10114 85 4XX 0.00049 -0.00142 0.00009 0.00180 0.00000 86 4YY -0.00046 0.00107 0.00000 -0.00127 0.00000 87 4ZZ -0.00040 0.00042 0.00004 -0.00008 0.00000 88 4XY -0.00035 0.00100 0.00085 0.00220 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00067 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00205 91 7 C 1S -0.00456 0.01117 0.00542 -0.01502 0.00000 92 2S 0.01012 -0.02328 -0.01312 0.03705 0.00000 93 2PX -0.01586 0.04012 0.01434 -0.04383 0.00000 94 2PY 0.01038 -0.02462 -0.00874 0.03130 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00940 96 3S -0.00275 -0.02551 -0.05495 0.03275 0.00000 97 3PX -0.01204 0.02737 0.02856 -0.02806 0.00000 98 3PY -0.00536 -0.00584 -0.00859 -0.01379 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00128 100 4XX 0.00083 -0.00142 -0.00001 0.00247 0.00000 101 4YY -0.00120 0.00265 0.00069 -0.00592 0.00000 102 4ZZ -0.00029 0.00075 -0.00027 -0.00022 0.00000 103 4XY 0.00118 -0.00232 -0.00179 0.00639 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01035 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 106 8 C 1S 0.01676 -0.03695 -0.01278 0.07625 0.00000 107 2S -0.03548 0.06681 0.02097 -0.16024 0.00000 108 2PX 0.02240 -0.05427 0.00446 0.09088 0.00000 109 2PY -0.07668 0.15660 0.05457 -0.30185 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.19779 111 3S 0.00435 0.03443 0.01328 -0.12830 0.00000 112 3PX 0.01617 -0.01283 0.06158 0.05971 0.00000 113 3PY 0.00638 0.01535 0.01380 -0.04282 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.11774 115 4XX 0.00250 -0.00703 -0.00506 0.00937 0.00000 116 4YY -0.00632 0.01120 0.00419 -0.00696 0.00000 117 4ZZ 0.00138 -0.00398 -0.00161 0.00476 0.00000 118 4XY 0.00234 -0.00376 0.00615 0.01036 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00096 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.01717 121 9 O 1S -0.00114 0.00169 -0.00234 -0.00553 0.00000 122 2S 0.00226 -0.00537 0.00228 0.01747 0.00000 123 2PX 0.00302 -0.00287 0.00103 0.01946 0.00000 124 2PY 0.02192 -0.04096 -0.00574 0.09608 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09799 126 3S 0.00475 0.00703 0.03130 0.02184 0.00000 127 3PX 0.00485 -0.00447 0.01629 0.02337 0.00000 128 3PY 0.01757 -0.03211 0.00459 0.08125 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09849 130 4XX 0.00063 -0.00255 -0.00184 0.00489 0.00000 131 4YY -0.00027 -0.00027 -0.00109 -0.00117 0.00000 132 4ZZ -0.00063 -0.00005 -0.00058 0.00014 0.00000 133 4XY -0.00038 0.00121 0.00085 -0.00276 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00405 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00060 136 10 H 1S 0.00772 -0.01685 0.00200 0.03032 0.00000 137 2S 0.00849 -0.01846 0.02109 0.03065 0.00000 138 11 H 1S -0.00763 0.01679 0.00472 -0.02816 0.00000 139 2S -0.01241 0.02435 0.00941 -0.05996 0.00000 140 12 H 1S -0.00011 0.00034 0.00588 0.00001 0.00000 141 2S 0.00520 -0.00886 0.00246 -0.00143 0.00000 142 13 C 1S 0.00238 -0.00727 -0.00720 -0.00744 0.00000 143 2S -0.00650 0.01600 0.01591 0.01799 0.00000 144 2PX 0.00854 -0.01789 -0.02020 -0.02247 0.00000 145 2PY 0.00436 -0.01237 -0.01048 -0.01051 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01836 147 3S -0.01518 0.03267 0.05352 0.04019 0.00000 148 3PX -0.00336 0.00226 -0.00687 0.00572 0.00000 149 3PY 0.00712 -0.01294 -0.01521 -0.01490 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01375 151 4XX 0.00074 -0.00155 -0.00154 -0.00169 0.00000 152 4YY -0.00070 0.00109 0.00119 0.00103 0.00000 153 4ZZ -0.00029 0.00026 0.00022 0.00051 0.00000 154 4XY -0.00037 0.00106 0.00067 0.00097 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00250 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00209 157 14 O 1S -0.00069 0.00147 0.00188 0.00159 0.00000 158 2S 0.00053 -0.00168 -0.00265 -0.00159 0.00000 159 2PX -0.00553 0.00955 0.01062 0.01273 0.00000 160 2PY -0.00263 0.00753 0.00141 0.00543 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.02458 162 3S 0.00867 -0.01530 -0.01708 -0.01930 0.00000 163 3PX -0.00561 0.01034 0.01258 0.01326 0.00000 164 3PY -0.00250 0.00736 0.00397 0.00510 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.02225 166 4XX -0.00029 0.00047 0.00022 0.00043 0.00000 167 4YY -0.00056 0.00079 0.00092 0.00099 0.00000 168 4ZZ -0.00043 0.00057 0.00078 0.00077 0.00000 169 4XY -0.00009 0.00006 0.00032 0.00020 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00043 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 172 15 H 1S -0.00101 0.00063 0.00271 0.00154 0.00000 173 2S -0.00060 -0.00178 -0.00281 -0.00293 0.00000 174 16 H 1S 0.01126 -0.02457 -0.03246 -0.03893 0.00000 175 2S 0.02102 -0.03623 -0.03128 -0.07965 0.00000 176 17 H 1S -0.00913 0.02119 -0.03674 0.01499 0.00000 177 2S -0.00879 0.02010 -0.04190 0.02715 0.00000 178 18 H 1S 0.00339 -0.00707 0.00885 -0.00806 -0.01411 179 2S 0.00303 -0.00722 0.01484 -0.00578 0.01658 180 19 H 1S 0.00339 -0.00707 0.00885 -0.00806 0.01411 181 2S 0.00303 -0.00722 0.01484 -0.00578 -0.01658 36 37 38 39 40 36 3S 0.28179 37 3PX 0.07394 0.05340 38 3PY -0.03019 -0.00767 0.05873 39 3PZ 0.00000 0.00000 0.00000 0.15448 40 4XX -0.00251 0.00228 0.00322 0.00000 0.00270 41 4YY 0.00158 -0.00091 -0.00231 0.00000 -0.00165 42 4ZZ -0.00945 -0.00278 -0.00017 0.00000 -0.00040 43 4XY 0.00057 -0.00368 -0.00131 0.00000 -0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00439 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00155 0.00000 46 4 C 1S 0.00354 0.00253 -0.00685 0.00000 -0.00164 47 2S 0.03403 0.01810 0.01957 0.00000 0.00203 48 2PX -0.08653 0.01907 -0.03305 0.00000 0.01086 49 2PY -0.07668 -0.01475 -0.02229 0.00000 -0.00813 50 2PZ 0.00000 0.00000 0.00000 0.13169 0.00000 51 3S -0.06406 -0.03963 0.00263 0.00000 0.00020 52 3PX -0.01343 0.01377 -0.01176 0.00000 0.00393 53 3PY 0.02536 0.02609 0.00211 0.00000 -0.00202 54 3PZ 0.00000 0.00000 0.00000 0.09462 0.00000 55 4XX -0.00084 0.00030 0.00263 0.00000 0.00079 56 4YY 0.00175 0.00016 -0.00331 0.00000 -0.00101 57 4ZZ -0.00234 -0.00101 -0.00072 0.00000 -0.00003 58 4XY 0.00839 0.00087 0.00243 0.00000 -0.00020 59 4XZ 0.00000 0.00000 0.00000 -0.00881 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00613 0.00000 61 5 C 1S 0.00512 -0.00884 0.00398 0.00000 -0.00178 62 2S -0.02677 0.00664 -0.00908 0.00000 0.00404 63 2PX 0.04707 -0.02050 0.00892 0.00000 -0.01237 64 2PY 0.03515 0.02003 0.03968 0.00000 0.00260 65 2PZ 0.00000 0.00000 0.00000 -0.05352 0.00000 66 3S -0.01190 0.00807 -0.00569 0.00000 0.00283 67 3PX -0.01363 -0.01922 -0.00868 0.00000 -0.00308 68 3PY -0.00295 0.00287 0.01522 0.00000 0.00126 69 3PZ 0.00000 0.00000 0.00000 -0.05270 0.00000 70 4XX 0.00232 0.00093 0.00081 0.00000 0.00025 71 4YY -0.00153 -0.00086 0.00014 0.00000 -0.00032 72 4ZZ 0.00071 -0.00045 0.00024 0.00000 -0.00015 73 4XY 0.00223 -0.00042 0.00182 0.00000 -0.00011 74 4XZ 0.00000 0.00000 0.00000 -0.00614 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00403 0.00000 76 6 C 1S 0.02259 0.01395 0.00045 0.00000 0.00032 77 2S -0.02818 -0.01696 -0.00060 0.00000 -0.00107 78 2PX 0.04802 0.00948 -0.00392 0.00000 0.00058 79 2PY -0.02399 -0.00446 -0.03757 0.00000 -0.00199 80 2PZ 0.00000 0.00000 0.00000 -0.09395 0.00000 81 3S -0.04438 -0.02065 0.00974 0.00000 -0.00035 82 3PX 0.02794 0.00541 0.00002 0.00000 -0.00058 83 3PY 0.00234 0.00346 -0.01224 0.00000 -0.00131 84 3PZ 0.00000 0.00000 0.00000 -0.07468 0.00000 85 4XX -0.00133 0.00116 0.00261 0.00000 0.00043 86 4YY 0.00143 -0.00062 -0.00226 0.00000 -0.00022 87 4ZZ 0.00094 0.00023 0.00012 0.00000 -0.00001 88 4XY 0.00098 -0.00044 0.00151 0.00000 -0.00033 89 4XZ 0.00000 0.00000 0.00000 -0.00029 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00237 0.00000 91 7 C 1S 0.00678 -0.00278 -0.00748 0.00000 -0.00095 92 2S -0.03057 -0.00140 0.02020 0.00000 0.00213 93 2PX 0.05788 -0.02015 -0.03233 0.00000 -0.00574 94 2PY -0.06683 0.00821 0.05590 0.00000 0.00227 95 2PZ 0.00000 0.00000 0.00000 0.00904 0.00000 96 3S -0.03483 -0.00295 0.02120 0.00000 0.00334 97 3PX 0.04567 -0.00044 -0.01626 0.00000 -0.00397 98 3PY -0.00672 0.01108 0.00943 0.00000 0.00051 99 3PZ 0.00000 0.00000 0.00000 0.00556 0.00000 100 4XX -0.00341 -0.00034 0.00296 0.00000 0.00023 101 4YY 0.00483 0.00012 -0.00497 0.00000 -0.00039 102 4ZZ 0.00127 -0.00009 -0.00040 0.00000 -0.00004 103 4XY -0.00406 -0.00233 0.00197 0.00000 0.00017 104 4XZ 0.00000 0.00000 0.00000 -0.00726 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 106 8 C 1S 0.02767 0.01709 -0.00469 0.00000 0.00261 107 2S -0.00125 -0.00004 -0.00770 0.00000 -0.00684 108 2PX -0.01055 0.05674 0.03587 0.00000 0.00816 109 2PY 0.20190 0.06334 -0.09621 0.00000 -0.01278 110 2PZ 0.00000 0.00000 0.00000 0.13047 0.00000 111 3S -0.00584 0.00218 0.00825 0.00000 -0.00844 112 3PX -0.01169 -0.00392 0.01410 0.00000 -0.00022 113 3PY -0.02193 -0.01592 0.00365 0.00000 -0.00460 114 3PZ 0.00000 0.00000 0.00000 0.07987 0.00000 115 4XX -0.01351 -0.00460 0.00575 0.00000 0.00040 116 4YY 0.01461 0.00331 -0.00477 0.00000 -0.00028 117 4ZZ 0.00037 0.00095 -0.00009 0.00000 0.00024 118 4XY -0.00725 -0.00444 0.00338 0.00000 -0.00019 119 4XZ 0.00000 0.00000 0.00000 0.00174 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.01187 0.00000 121 9 O 1S -0.01039 0.00166 0.00387 0.00000 -0.00015 122 2S 0.01761 -0.00522 -0.00414 0.00000 0.00084 123 2PX -0.02063 -0.02447 0.00122 0.00000 -0.00087 124 2PY -0.22844 -0.12378 0.07857 0.00000 -0.00247 125 2PZ 0.00000 0.00000 0.00000 -0.09117 0.00000 126 3S 0.04724 0.00310 -0.00953 0.00000 -0.00076 127 3PX -0.02132 -0.01918 0.00176 0.00000 -0.00046 128 3PY -0.15888 -0.08387 0.05688 0.00000 -0.00124 129 3PZ 0.00000 0.00000 0.00000 -0.08557 0.00000 130 4XX 0.00046 0.00227 0.00136 0.00000 0.00048 131 4YY -0.01147 -0.00732 0.00227 0.00000 -0.00030 132 4ZZ 0.00519 0.00339 -0.00147 0.00000 0.00019 133 4XY 0.00066 -0.00036 -0.00089 0.00000 -0.00022 134 4XZ 0.00000 0.00000 0.00000 0.00297 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00175 0.00000 136 10 H 1S -0.05125 -0.02204 0.01870 0.00000 0.00106 137 2S -0.03053 -0.00776 0.00622 0.00000 0.00167 138 11 H 1S 0.04370 -0.00500 -0.03824 0.00000 -0.00217 139 2S 0.05709 0.00427 -0.04771 0.00000 -0.00320 140 12 H 1S 0.01406 0.00278 0.00701 0.00000 0.00159 141 2S 0.00919 0.00926 0.00755 0.00000 0.00326 142 13 C 1S 0.00392 0.00958 -0.00438 0.00000 0.00072 143 2S 0.00810 -0.00861 0.01396 0.00000 -0.00152 144 2PX -0.07233 -0.02471 -0.04387 0.00000 0.00198 145 2PY -0.00056 0.01315 0.00698 0.00000 0.00261 146 2PZ 0.00000 0.00000 0.00000 -0.01663 0.00000 147 3S 0.04622 0.00534 0.02953 0.00000 -0.00278 148 3PX -0.01236 -0.00237 -0.00946 0.00000 0.00022 149 3PY -0.01702 -0.00244 -0.00165 0.00000 0.00142 150 3PZ 0.00000 0.00000 0.00000 -0.01164 0.00000 151 4XX -0.00394 -0.00054 -0.00138 0.00000 0.00018 152 4YY 0.00423 0.00113 0.00133 0.00000 -0.00011 153 4ZZ 0.00124 0.00063 0.00056 0.00000 0.00000 154 4XY 0.00016 0.00027 0.00107 0.00000 -0.00031 155 4XZ 0.00000 0.00000 0.00000 0.00279 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00186 0.00000 157 14 O 1S 0.00659 0.00262 0.00735 0.00000 -0.00002 158 2S -0.01784 -0.00769 -0.01779 0.00000 -0.00001 159 2PX 0.05651 0.02810 0.02829 0.00000 -0.00177 160 2PY -0.03645 -0.00804 -0.00125 0.00000 -0.00286 161 2PZ 0.00000 0.00000 0.00000 0.02351 0.00000 162 3S -0.00967 -0.00014 -0.01119 0.00000 0.00081 163 3PX 0.03202 0.01437 0.01493 0.00000 -0.00154 164 3PY -0.02056 -0.00471 0.00069 0.00000 -0.00249 165 3PZ 0.00000 0.00000 0.00000 0.02127 0.00000 166 4XX -0.00276 -0.00193 -0.00156 0.00000 0.00000 167 4YY 0.00093 0.00064 0.00051 0.00000 -0.00007 168 4ZZ 0.00113 0.00057 0.00040 0.00000 -0.00003 169 4XY 0.00231 0.00044 0.00035 0.00000 0.00005 170 4XZ 0.00000 0.00000 0.00000 -0.00053 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00051 0.00000 172 15 H 1S 0.01839 0.00827 0.01297 0.00000 0.00072 173 2S 0.01855 0.00959 0.00390 0.00000 0.00085 174 16 H 1S -0.02253 -0.00493 -0.01262 0.00000 -0.00669 175 2S -0.02848 -0.01171 -0.02832 0.00000 -0.00703 176 17 H 1S 0.03626 0.00270 0.01891 0.00000 -0.00064 177 2S 0.02840 0.00284 0.02141 0.00000 0.00064 178 18 H 1S -0.02052 -0.01656 -0.01817 -0.01053 0.00093 179 2S -0.01396 -0.01128 -0.01606 0.01128 0.00132 180 19 H 1S -0.02052 -0.01656 -0.01817 0.01053 0.00093 181 2S -0.01396 -0.01128 -0.01606 -0.01128 0.00132 41 42 43 44 45 41 4YY 0.00149 42 4ZZ 0.00026 0.00088 43 4XY -0.00018 0.00007 0.00157 44 4XZ 0.00000 0.00000 0.00000 0.00220 45 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00072 46 4 C 1S -0.00124 0.00166 -0.00488 0.00000 0.00000 47 2S 0.00037 -0.00421 0.00906 0.00000 0.00000 48 2PX -0.00598 0.00321 -0.00728 0.00000 0.00000 49 2PY 0.01106 0.00452 -0.00527 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.01439 0.00754 51 3S 0.00004 0.00023 0.01438 0.00000 0.00000 52 3PX -0.00210 0.00118 -0.00316 0.00000 0.00000 53 3PY 0.00424 -0.00039 -0.00461 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.01212 0.00581 55 4XX -0.00059 -0.00012 -0.00010 0.00000 0.00000 56 4YY 0.00095 -0.00001 0.00014 0.00000 0.00000 57 4ZZ -0.00004 0.00024 -0.00038 0.00000 0.00000 58 4XY -0.00003 -0.00033 0.00021 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00013 0.00038 60 4YZ 0.00000 0.00000 0.00000 -0.00037 -0.00002 61 5 C 1S 0.00159 0.00018 0.00002 0.00000 0.00000 62 2S -0.00293 -0.00007 -0.00012 0.00000 0.00000 63 2PX 0.00746 0.00095 -0.00036 0.00000 0.00000 64 2PY -0.00165 0.00022 -0.00033 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00369 0.00968 66 3S -0.00249 -0.00067 -0.00175 0.00000 0.00000 67 3PX 0.00155 0.00123 0.00161 0.00000 0.00000 68 3PY -0.00067 -0.00003 -0.00090 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00149 0.00712 70 4XX -0.00022 -0.00015 0.00024 0.00000 0.00000 71 4YY 0.00027 0.00008 -0.00010 0.00000 0.00000 72 4ZZ 0.00010 0.00004 -0.00004 0.00000 0.00000 73 4XY -0.00013 -0.00005 0.00014 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00060 -0.00021 75 4YZ 0.00000 0.00000 0.00000 0.00028 0.00020 76 6 C 1S -0.00030 -0.00029 -0.00011 0.00000 0.00000 77 2S 0.00072 0.00026 0.00042 0.00000 0.00000 78 2PX 0.00019 -0.00007 -0.00072 0.00000 0.00000 79 2PY 0.00173 0.00002 -0.00149 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00327 -0.00056 81 3S 0.00066 0.00065 0.00025 0.00000 0.00000 82 3PX 0.00082 -0.00048 -0.00062 0.00000 0.00000 83 3PY 0.00141 -0.00017 -0.00130 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00371 -0.00026 85 4XX -0.00021 -0.00003 -0.00023 0.00000 0.00000 86 4YY 0.00008 0.00001 0.00014 0.00000 0.00000 87 4ZZ 0.00001 0.00001 0.00001 0.00000 0.00000 88 4XY 0.00019 0.00003 0.00002 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00026 90 4YZ 0.00000 0.00000 0.00000 0.00011 0.00064 91 7 C 1S 0.00055 0.00003 0.00123 0.00000 0.00000 92 2S -0.00103 0.00006 -0.00241 0.00000 0.00000 93 2PX 0.00158 0.00020 0.00693 0.00000 0.00000 94 2PY -0.00038 -0.00025 -0.00361 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00054 -0.01138 96 3S -0.00145 -0.00017 -0.00312 0.00000 0.00000 97 3PX 0.00184 -0.00017 0.00231 0.00000 0.00000 98 3PY 0.00002 -0.00012 -0.00164 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00024 -0.00838 100 4XX -0.00002 0.00000 -0.00012 0.00000 0.00000 101 4YY 0.00016 -0.00005 0.00016 0.00000 0.00000 102 4ZZ -0.00001 0.00001 0.00011 0.00000 0.00000 103 4XY -0.00020 0.00011 0.00030 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00040 0.00046 105 4YZ 0.00000 0.00000 0.00000 0.00008 -0.00020 106 8 C 1S -0.00589 0.00126 0.00236 0.00000 0.00000 107 2S 0.01003 -0.00374 -0.00558 0.00000 0.00000 108 2PX -0.00611 0.00046 -0.00752 0.00000 0.00000 109 2PY 0.00947 -0.00569 -0.00454 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00745 -0.01278 111 3S 0.00972 -0.00173 -0.00732 0.00000 0.00000 112 3PX -0.00078 0.00088 0.00150 0.00000 0.00000 113 3PY 0.00420 -0.00055 -0.00100 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00541 -0.00797 115 4XX -0.00017 0.00019 -0.00015 0.00000 0.00000 116 4YY 0.00019 -0.00036 0.00031 0.00000 0.00000 117 4ZZ -0.00038 0.00021 0.00005 0.00000 0.00000 118 4XY 0.00010 0.00027 0.00065 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00020 -0.00036 120 4YZ 0.00000 0.00000 0.00000 0.00045 0.00008 121 9 O 1S -0.00096 -0.00023 -0.00043 0.00000 0.00000 122 2S 0.00118 0.00068 0.00070 0.00000 0.00000 123 2PX 0.00178 0.00102 0.00650 0.00000 0.00000 124 2PY 0.00386 0.00112 0.00373 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00303 -0.00194 126 3S 0.00157 0.00073 0.00134 0.00000 0.00000 127 3PX 0.00068 0.00074 0.00514 0.00000 0.00000 128 3PY 0.00193 0.00094 0.00287 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00374 0.00010 130 4XX -0.00029 0.00003 -0.00039 0.00000 0.00000 131 4YY 0.00038 -0.00002 0.00030 0.00000 0.00000 132 4ZZ -0.00026 0.00001 -0.00004 0.00000 0.00000 133 4XY 0.00027 0.00001 0.00027 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00023 -0.00029 135 4YZ 0.00000 0.00000 0.00000 -0.00011 -0.00031 136 10 H 1S -0.00053 0.00010 -0.00100 0.00000 0.00000 137 2S -0.00174 0.00041 0.00148 0.00000 0.00000 138 11 H 1S 0.00066 -0.00001 0.00186 0.00000 0.00000 139 2S 0.00149 -0.00021 0.00149 0.00000 0.00000 140 12 H 1S -0.00065 -0.00002 -0.00052 0.00000 0.00000 141 2S -0.00177 -0.00008 -0.00094 0.00000 0.00000 142 13 C 1S -0.00011 -0.00025 0.00012 0.00000 0.00000 143 2S 0.00019 0.00013 0.00003 0.00000 0.00000 144 2PX -0.00085 0.00023 -0.00064 0.00000 0.00000 145 2PY -0.00124 -0.00051 0.00017 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 -0.00036 0.00139 147 3S 0.00068 -0.00044 0.00089 0.00000 0.00000 148 3PX -0.00008 -0.00016 -0.00042 0.00000 0.00000 149 3PY -0.00092 0.00026 0.00016 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 -0.00053 0.00108 151 4XX -0.00013 0.00005 -0.00008 0.00000 0.00000 152 4YY 0.00009 -0.00005 0.00003 0.00000 0.00000 153 4ZZ 0.00000 -0.00002 0.00004 0.00000 0.00000 154 4XY 0.00013 0.00004 0.00003 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 -0.00018 -0.00056 156 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00017 157 14 O 1S 0.00005 0.00000 0.00011 0.00000 0.00000 158 2S -0.00012 0.00001 -0.00028 0.00000 0.00000 159 2PX 0.00107 -0.00037 0.00082 0.00000 0.00000 160 2PY 0.00115 0.00050 0.00025 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 -0.00099 -0.00421 162 3S -0.00025 0.00022 -0.00009 0.00000 0.00000 163 3PX 0.00078 -0.00026 0.00052 0.00000 0.00000 164 3PY 0.00110 0.00038 0.00022 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 -0.00071 -0.00367 166 4XX -0.00002 0.00001 -0.00005 0.00000 0.00000 167 4YY 0.00003 -0.00002 0.00001 0.00000 0.00000 168 4ZZ 0.00000 -0.00002 0.00001 0.00000 0.00000 169 4XY -0.00002 -0.00001 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00008 0.00018 171 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 172 15 H 1S -0.00037 -0.00037 0.00017 0.00000 0.00000 173 2S 0.00000 -0.00053 -0.00012 0.00000 0.00000 174 16 H 1S 0.00852 0.00084 0.00135 0.00000 0.00000 175 2S 0.00763 0.00170 0.00015 0.00000 0.00000 176 17 H 1S -0.00145 -0.00040 0.00097 0.00000 0.00000 177 2S -0.00148 -0.00072 0.00056 0.00000 0.00000 178 18 H 1S -0.00042 0.00026 0.00126 0.00333 0.00005 179 2S -0.00081 0.00021 0.00243 0.00727 -0.00026 180 19 H 1S -0.00042 0.00026 0.00126 -0.00333 -0.00005 181 2S -0.00081 0.00021 0.00243 -0.00727 0.00026 46 47 48 49 50 46 4 C 1S 2.05534 47 2S -0.07260 0.31175 48 2PX -0.00307 0.00756 0.41206 49 2PY -0.00095 -0.00188 -0.00567 0.41140 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.33487 51 3S -0.17415 0.25807 0.01689 -0.01644 0.00000 52 3PX -0.00095 -0.00076 0.18315 -0.00959 0.00000 53 3PY -0.00225 0.02917 0.00007 0.16662 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.25025 55 4XX -0.01446 0.00003 0.00606 -0.00811 0.00000 56 4YY -0.01741 0.00504 -0.00776 0.01586 0.00000 57 4ZZ -0.00737 -0.01409 0.00001 0.00113 0.00000 58 4XY 0.00085 -0.00115 -0.01261 -0.01058 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00047 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00875 61 5 C 1S 0.01686 -0.03376 -0.07159 0.02177 0.00000 62 2S -0.03356 0.05900 0.14506 -0.04312 0.00000 63 2PX 0.07386 -0.14886 -0.28379 0.09782 0.00000 64 2PY -0.02456 0.05392 0.09587 -0.01179 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.18462 66 3S 0.00547 0.02320 0.08815 -0.03016 0.00000 67 3PX 0.00777 -0.03917 -0.03270 0.02007 0.00000 68 3PY -0.00260 -0.00137 0.00544 0.00565 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.11340 70 4XX -0.00511 0.00892 0.00335 -0.00769 0.00000 71 4YY 0.00153 -0.00449 -0.00540 0.00734 0.00000 72 4ZZ 0.00176 -0.00414 -0.00555 0.00215 0.00000 73 4XY 0.00303 -0.00566 -0.00757 -0.00814 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01212 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00632 76 6 C 1S -0.00352 0.00905 0.01189 -0.00930 0.00000 77 2S 0.00883 -0.01995 -0.02942 0.02222 0.00000 78 2PX -0.00925 0.02120 0.02604 -0.01406 0.00000 79 2PY 0.01253 -0.03195 -0.03724 0.02523 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04213 81 3S -0.00119 -0.01743 -0.04803 0.03826 0.00000 82 3PX 0.00374 0.00547 -0.01083 0.00381 0.00000 83 3PY 0.00712 -0.01835 -0.03928 0.03032 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04844 85 4XX -0.00099 0.00243 0.00496 -0.00220 0.00000 86 4YY 0.00054 -0.00104 -0.00140 -0.00014 0.00000 87 4ZZ 0.00008 0.00014 -0.00002 0.00022 0.00000 88 4XY 0.00158 -0.00306 -0.00826 0.00375 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00104 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00957 91 7 C 1S -0.00238 0.00385 0.00431 -0.00642 0.00000 92 2S 0.00378 -0.00747 -0.00994 0.01289 0.00000 93 2PX 0.00094 -0.00249 -0.01884 -0.00514 0.00000 94 2PY 0.00726 -0.01383 -0.01443 0.02230 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.11432 96 3S 0.01788 -0.01826 -0.01379 0.04795 0.00000 97 3PX 0.00076 -0.00263 -0.02264 -0.00515 0.00000 98 3PY 0.01184 -0.01399 -0.00225 0.02195 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09602 100 4XX -0.00042 0.00101 0.00115 -0.00036 0.00000 101 4YY 0.00054 -0.00142 -0.00097 0.00053 0.00000 102 4ZZ -0.00027 0.00027 -0.00004 -0.00014 0.00000 103 4XY -0.00016 0.00038 -0.00224 -0.00062 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00148 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00037 106 8 C 1S -0.00432 0.01032 -0.00936 -0.01538 0.00000 107 2S 0.01114 -0.02388 0.02395 0.03912 0.00000 108 2PX -0.00148 0.00512 -0.00144 -0.00595 0.00000 109 2PY 0.01656 -0.03817 0.02766 0.04718 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01123 111 3S 0.00400 -0.02578 0.02218 0.06289 0.00000 112 3PX -0.01063 0.01439 -0.03673 -0.04842 0.00000 113 3PY -0.00156 -0.00538 -0.00161 0.01623 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00291 115 4XX 0.00033 -0.00046 0.00036 0.00163 0.00000 116 4YY -0.00046 0.00120 -0.00241 -0.00461 0.00000 117 4ZZ 0.00015 -0.00007 -0.00003 0.00063 0.00000 118 4XY -0.00138 0.00272 -0.00509 -0.00586 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00472 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.01074 121 9 O 1S 0.00041 -0.00160 0.00167 0.00343 0.00000 122 2S -0.00088 0.00345 -0.00438 -0.00655 0.00000 123 2PX -0.00413 0.01031 -0.01355 -0.01638 0.00000 124 2PY -0.00927 0.01632 -0.02295 -0.02868 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01814 126 3S -0.00401 0.00831 -0.01616 -0.02992 0.00000 127 3PX -0.00527 0.01131 -0.01880 -0.02102 0.00000 128 3PY -0.00782 0.01483 -0.01976 -0.03130 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01727 130 4XX -0.00005 0.00021 0.00052 0.00044 0.00000 131 4YY 0.00009 -0.00023 -0.00013 0.00056 0.00000 132 4ZZ 0.00011 -0.00026 -0.00024 0.00083 0.00000 133 4XY 0.00002 0.00013 -0.00008 -0.00007 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00041 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00072 136 10 H 1S -0.00220 0.00329 -0.00457 -0.00544 0.00000 137 2S -0.00444 0.00856 -0.01451 -0.01453 0.00000 138 11 H 1S -0.00063 0.00062 0.00179 -0.00504 0.00000 139 2S 0.00306 -0.00545 0.00605 0.00267 0.00000 140 12 H 1S -0.00792 0.01741 0.02953 -0.01290 0.00000 141 2S -0.01232 0.02397 0.05808 -0.02809 0.00000 142 13 C 1S -0.00491 0.01073 0.01542 0.00458 0.00000 143 2S 0.01138 -0.02427 -0.03735 -0.01161 0.00000 144 2PX -0.01472 0.03016 0.04780 0.00903 0.00000 145 2PY -0.00350 0.00722 0.02685 -0.01632 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.01775 147 3S 0.01705 -0.02843 -0.08805 -0.03619 0.00000 148 3PX 0.00004 -0.00066 -0.00749 0.00190 0.00000 149 3PY -0.00040 -0.00149 0.03695 -0.00672 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00906 151 4XX -0.00175 0.00383 0.00885 -0.00046 0.00000 152 4YY 0.00168 -0.00329 -0.00657 -0.00039 0.00000 153 4ZZ 0.00027 -0.00056 -0.00121 -0.00040 0.00000 154 4XY 0.00047 -0.00101 -0.00189 0.00124 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00940 156 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00229 157 14 O 1S 0.00128 -0.00265 -0.00559 -0.00108 0.00000 158 2S -0.00278 0.00555 0.00958 0.00045 0.00000 159 2PX 0.01043 -0.02120 -0.03910 0.00116 0.00000 160 2PY 0.00204 -0.00511 -0.01808 0.01889 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06127 162 3S -0.00652 0.01319 0.04655 0.01206 0.00000 163 3PX 0.00776 -0.01597 -0.03675 -0.00277 0.00000 164 3PY 0.00157 -0.00421 -0.01862 0.01662 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05272 166 4XX -0.00002 -0.00001 -0.00097 -0.00017 0.00000 167 4YY 0.00030 -0.00068 -0.00233 -0.00072 0.00000 168 4ZZ 0.00021 -0.00059 -0.00143 -0.00104 0.00000 169 4XY 0.00024 -0.00030 -0.00022 -0.00064 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00287 171 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00073 172 15 H 1S 0.00550 -0.01144 -0.01212 -0.01246 0.00000 173 2S 0.00113 -0.00269 -0.01338 0.00060 0.00000 174 16 H 1S -0.05819 0.11110 -0.05308 0.25513 0.00000 175 2S -0.01273 0.02374 -0.04292 0.20428 0.00000 176 17 H 1S -0.00220 0.00571 -0.00379 0.01298 0.00000 177 2S -0.00433 0.00959 -0.01340 0.02141 0.00000 178 18 H 1S 0.00248 -0.00620 0.00531 -0.01299 0.00811 179 2S 0.00037 -0.00108 -0.00189 -0.01184 0.04393 180 19 H 1S 0.00248 -0.00620 0.00531 -0.01299 -0.00811 181 2S 0.00037 -0.00108 -0.00189 -0.01184 -0.04393 51 52 53 54 55 51 3S 0.31686 52 3PX 0.00421 0.09831 53 3PY -0.02665 0.00313 0.09684 54 3PZ 0.00000 0.00000 0.00000 0.19087 55 4XX -0.00036 0.00207 -0.00269 0.00000 0.00070 56 4YY 0.00453 -0.00349 0.00646 0.00000 -0.00064 57 4ZZ -0.01050 0.00037 -0.00095 0.00000 0.00006 58 4XY -0.00214 -0.00439 -0.00312 0.00000 0.00013 59 4XZ 0.00000 0.00000 0.00000 -0.00067 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00621 0.00000 61 5 C 1S 0.00538 -0.00863 0.00222 0.00000 -0.00481 62 2S 0.02085 0.02837 -0.01810 0.00000 0.00749 63 2PX -0.15509 -0.13850 0.02655 0.00000 -0.00243 64 2PY 0.03480 0.06674 0.02559 0.00000 0.00676 65 2PZ 0.00000 0.00000 0.00000 0.12501 0.00000 66 3S -0.02143 -0.02046 -0.00845 0.00000 0.00810 67 3PX -0.00960 -0.02438 -0.00913 0.00000 0.00049 68 3PY -0.01531 -0.00708 0.00715 0.00000 0.00269 69 3PZ 0.00000 0.00000 0.00000 0.07662 0.00000 70 4XX 0.00930 0.00200 -0.00226 0.00000 0.00026 71 4YY -0.00561 -0.00273 0.00263 0.00000 -0.00021 72 4ZZ -0.00232 -0.00120 0.00070 0.00000 -0.00028 73 4XY -0.00605 -0.00357 -0.00350 0.00000 0.00026 74 4XZ 0.00000 0.00000 0.00000 -0.00934 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00544 0.00000 76 6 C 1S -0.00300 0.00872 0.00592 0.00000 0.00070 77 2S -0.01571 -0.01995 0.00276 0.00000 -0.00128 78 2PX 0.05941 0.04399 -0.00657 0.00000 0.00024 79 2PY -0.04279 -0.05341 -0.01595 0.00000 -0.00211 80 2PZ 0.00000 0.00000 0.00000 -0.05348 0.00000 81 3S -0.01230 -0.03255 0.00580 0.00000 -0.00145 82 3PX 0.01560 0.01170 0.00469 0.00000 -0.00063 83 3PY -0.03490 -0.02308 0.00696 0.00000 -0.00224 84 3PZ 0.00000 0.00000 0.00000 -0.05091 0.00000 85 4XX 0.00320 0.00460 0.00016 0.00000 0.00007 86 4YY -0.00173 -0.00266 -0.00085 0.00000 0.00008 87 4ZZ 0.00057 0.00042 0.00014 0.00000 0.00000 88 4XY -0.00439 -0.00388 0.00222 0.00000 -0.00004 89 4XZ 0.00000 0.00000 0.00000 0.00150 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00715 0.00000 91 7 C 1S 0.01349 0.00345 -0.01054 0.00000 -0.00038 92 2S -0.01674 -0.00768 0.01386 0.00000 0.00088 93 2PX 0.00897 -0.01029 -0.00031 0.00000 -0.00062 94 2PY -0.05348 -0.00411 0.02435 0.00000 0.00010 95 2PZ 0.00000 0.00000 0.00000 -0.10483 0.00000 96 3S -0.02962 -0.00714 0.02671 0.00000 0.00063 97 3PX -0.00518 -0.00450 0.00225 0.00000 -0.00092 98 3PY -0.03185 0.00324 0.01642 0.00000 -0.00071 99 3PZ 0.00000 0.00000 0.00000 -0.08406 0.00000 100 4XX 0.00207 0.00176 -0.00006 0.00000 0.00008 101 4YY -0.00170 -0.00174 -0.00026 0.00000 -0.00018 102 4ZZ 0.00067 0.00007 -0.00032 0.00000 0.00001 103 4XY 0.00148 -0.00159 -0.00082 0.00000 0.00008 104 4XZ 0.00000 0.00000 0.00000 -0.00133 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00105 0.00000 106 8 C 1S -0.00632 -0.01172 0.00512 0.00000 0.00127 107 2S -0.02324 0.02292 0.01290 0.00000 -0.00234 108 2PX -0.05096 0.00330 0.02429 0.00000 0.00089 109 2PY -0.09474 0.02960 0.04555 0.00000 -0.00548 110 2PZ 0.00000 0.00000 0.00000 -0.00172 0.00000 111 3S -0.03525 0.02574 0.03010 0.00000 -0.00204 112 3PX 0.02372 -0.01447 -0.02366 0.00000 0.00014 113 3PY 0.00339 -0.00149 0.00011 0.00000 -0.00069 114 3PZ 0.00000 0.00000 0.00000 -0.00189 0.00000 115 4XX 0.00263 -0.00058 -0.00108 0.00000 0.00024 116 4YY -0.00177 -0.00040 0.00001 0.00000 -0.00013 117 4ZZ -0.00066 -0.00034 0.00063 0.00000 0.00005 118 4XY 0.00632 -0.00264 -0.00403 0.00000 0.00008 119 4XZ 0.00000 0.00000 0.00000 -0.00405 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00802 0.00000 121 9 O 1S 0.00109 0.00094 -0.00193 0.00000 0.00016 122 2S -0.00129 -0.00074 0.00345 0.00000 -0.00019 123 2PX 0.03274 -0.01068 -0.01473 0.00000 0.00020 124 2PY 0.13451 -0.01906 -0.07492 0.00000 0.00328 125 2PZ 0.00000 0.00000 0.00000 -0.01590 0.00000 126 3S -0.01090 -0.00700 0.00191 0.00000 -0.00057 127 3PX 0.03198 -0.01224 -0.01777 0.00000 0.00010 128 3PY 0.09553 -0.01540 -0.05585 0.00000 0.00246 129 3PZ 0.00000 0.00000 0.00000 -0.01400 0.00000 130 4XX -0.00233 0.00042 0.00153 0.00000 0.00007 131 4YY 0.00760 -0.00035 -0.00397 0.00000 0.00010 132 4ZZ -0.00323 0.00001 0.00194 0.00000 -0.00004 133 4XY 0.00047 -0.00012 -0.00005 0.00000 -0.00007 134 4XZ 0.00000 0.00000 0.00000 -0.00042 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00088 0.00000 136 10 H 1S 0.02694 -0.00230 -0.01597 0.00000 0.00078 137 2S 0.02711 -0.00715 -0.01681 0.00000 0.00025 138 11 H 1S 0.01809 -0.00387 -0.00784 0.00000 -0.00035 139 2S 0.00271 -0.00089 -0.00310 0.00000 -0.00139 140 12 H 1S 0.04241 0.03789 -0.00253 0.00000 0.00021 141 2S 0.03899 0.05053 -0.00642 0.00000 0.00068 142 13 C 1S -0.00489 0.00442 0.01258 0.00000 -0.00134 143 2S -0.01156 -0.00926 -0.01503 0.00000 0.00283 144 2PX 0.11164 0.00313 -0.02856 0.00000 -0.00454 145 2PY -0.00341 0.04137 -0.00178 0.00000 -0.00391 146 2PZ 0.00000 0.00000 0.00000 0.00745 0.00000 147 3S -0.04357 -0.01224 -0.00758 0.00000 0.00124 148 3PX 0.00542 -0.01909 -0.00447 0.00000 -0.00077 149 3PY 0.00877 0.01838 -0.00811 0.00000 -0.00007 150 3PZ 0.00000 0.00000 0.00000 0.00410 0.00000 151 4XX 0.00603 0.00125 -0.00117 0.00000 0.00022 152 4YY -0.00685 -0.00012 0.00083 0.00000 -0.00018 153 4ZZ -0.00219 -0.00037 0.00082 0.00000 -0.00004 154 4XY -0.00417 -0.00487 0.00110 0.00000 0.00044 155 4XZ 0.00000 0.00000 0.00000 -0.00691 0.00000 156 4YZ 0.00000 0.00000 0.00000 -0.00133 0.00000 157 14 O 1S -0.00681 0.00528 0.00629 0.00000 0.00020 158 2S 0.01842 -0.01545 -0.01703 0.00000 -0.00048 159 2PX -0.11014 -0.01760 0.03040 0.00000 0.00145 160 2PY 0.00401 -0.05451 -0.00413 0.00000 0.00121 161 2PZ 0.00000 0.00000 0.00000 -0.04866 0.00000 162 3S 0.00386 0.00893 -0.00211 0.00000 0.00026 163 3PX -0.06376 -0.02031 0.01317 0.00000 0.00075 164 3PY -0.00294 -0.04251 0.00070 0.00000 0.00128 165 3PZ 0.00000 0.00000 0.00000 -0.04082 0.00000 166 4XX 0.00527 -0.00087 -0.00207 0.00000 -0.00005 167 4YY -0.00214 -0.00136 0.00022 0.00000 -0.00005 168 4ZZ -0.00205 -0.00078 0.00011 0.00000 0.00000 169 4XY -0.00147 0.00132 0.00060 0.00000 0.00005 170 4XZ 0.00000 0.00000 0.00000 0.00247 0.00000 171 4YZ 0.00000 0.00000 0.00000 -0.00057 0.00000 172 15 H 1S -0.02488 0.02424 -0.00130 0.00000 -0.00143 173 2S -0.01808 0.02272 0.00527 0.00000 -0.00298 174 16 H 1S 0.08635 -0.02963 0.11053 0.00000 -0.00648 175 2S 0.02264 -0.02384 0.07437 0.00000 -0.00644 176 17 H 1S -0.01324 0.00157 0.02471 0.00000 0.00030 177 2S -0.00945 -0.00236 0.02631 0.00000 0.00031 178 18 H 1S 0.01280 -0.00779 -0.02590 0.01513 0.00011 179 2S 0.01861 -0.00583 -0.02154 0.04371 -0.00013 180 19 H 1S 0.01280 -0.00779 -0.02590 -0.01513 0.00011 181 2S 0.01861 -0.00583 -0.02154 -0.04371 -0.00013 56 57 58 59 60 56 4YY 0.00139 57 4ZZ -0.00016 0.00072 58 4XY -0.00035 0.00004 0.00102 59 4XZ 0.00000 0.00000 0.00000 0.00084 60 4YZ 0.00000 0.00000 0.00000 0.00020 0.00033 61 5 C 1S 0.00134 0.00176 0.00299 0.00000 0.00000 62 2S -0.00386 -0.00410 -0.00589 0.00000 0.00000 63 2PX 0.00410 0.00598 0.00888 0.00000 0.00000 64 2PY -0.00870 -0.00113 0.00782 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.01350 -0.00265 66 3S -0.00588 -0.00222 -0.00166 0.00000 0.00000 67 3PX -0.00054 0.00185 0.00190 0.00000 0.00000 68 3PY -0.00301 0.00024 0.00229 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.01006 -0.00113 70 4XX -0.00030 -0.00035 0.00030 0.00000 0.00000 71 4YY 0.00040 0.00016 -0.00016 0.00000 0.00000 72 4ZZ 0.00011 0.00026 0.00023 0.00000 0.00000 73 4XY -0.00044 0.00020 0.00067 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00020 0.00034 75 4YZ 0.00000 0.00000 0.00000 -0.00027 -0.00011 76 6 C 1S -0.00115 0.00012 0.00142 0.00000 0.00000 77 2S 0.00260 0.00007 -0.00274 0.00000 0.00000 78 2PX -0.00235 0.00015 0.00282 0.00000 0.00000 79 2PY 0.00605 -0.00011 -0.00813 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.01103 0.00071 81 3S 0.00256 0.00027 -0.00271 0.00000 0.00000 82 3PX 0.00014 0.00009 0.00162 0.00000 0.00000 83 3PY 0.00423 0.00020 -0.00338 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00777 0.00116 85 4XX -0.00030 -0.00004 0.00015 0.00000 0.00000 86 4YY 0.00009 -0.00002 -0.00015 0.00000 0.00000 87 4ZZ -0.00007 0.00004 0.00014 0.00000 0.00000 88 4XY 0.00006 0.00014 0.00042 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00009 90 4YZ 0.00000 0.00000 0.00000 0.00054 -0.00007 91 7 C 1S 0.00040 -0.00026 -0.00028 0.00000 0.00000 92 2S -0.00116 0.00029 0.00081 0.00000 0.00000 93 2PX 0.00101 -0.00001 0.00214 0.00000 0.00000 94 2PY -0.00033 0.00028 0.00114 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00124 -0.00099 96 3S 0.00003 0.00080 -0.00044 0.00000 0.00000 97 3PX 0.00112 0.00003 0.00180 0.00000 0.00000 98 3PY 0.00081 0.00051 -0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00150 -0.00036 100 4XX -0.00021 0.00000 0.00014 0.00000 0.00000 101 4YY 0.00036 0.00000 -0.00026 0.00000 0.00000 102 4ZZ -0.00001 0.00000 0.00002 0.00000 0.00000 103 4XY -0.00010 -0.00002 -0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00066 0.00020 105 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00009 106 8 C 1S -0.00173 -0.00015 -0.00008 0.00000 0.00000 107 2S 0.00373 0.00062 0.00002 0.00000 0.00000 108 2PX -0.00212 -0.00016 0.00031 0.00000 0.00000 109 2PY 0.00868 0.00046 0.00098 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.01016 -0.00495 111 3S 0.00327 0.00094 0.00048 0.00000 0.00000 112 3PX -0.00142 -0.00060 0.00234 0.00000 0.00000 113 3PY 0.00157 -0.00005 0.00026 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00667 -0.00285 115 4XX -0.00027 0.00003 -0.00008 0.00000 0.00000 116 4YY 0.00015 -0.00007 0.00026 0.00000 0.00000 117 4ZZ -0.00009 0.00003 -0.00006 0.00000 0.00000 118 4XY -0.00023 -0.00009 0.00021 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00016 -0.00008 120 4YZ 0.00000 0.00000 0.00000 -0.00066 -0.00048 121 9 O 1S 0.00013 -0.00009 0.00008 0.00000 0.00000 122 2S -0.00037 0.00019 -0.00010 0.00000 0.00000 123 2PX -0.00133 0.00019 -0.00016 0.00000 0.00000 124 2PY -0.00307 -0.00084 0.00093 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00624 0.00297 126 3S -0.00036 -0.00014 0.00080 0.00000 0.00000 127 3PX -0.00086 -0.00017 0.00032 0.00000 0.00000 128 3PY -0.00258 -0.00075 0.00097 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00602 0.00289 130 4XX -0.00011 0.00001 -0.00004 0.00000 0.00000 131 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 133 4XY 0.00003 0.00002 -0.00003 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00026 -0.00010 135 4YZ 0.00000 0.00000 0.00000 0.00009 0.00005 136 10 H 1S -0.00049 -0.00035 0.00032 0.00000 0.00000 137 2S -0.00046 -0.00041 0.00053 0.00000 0.00000 138 11 H 1S 0.00087 -0.00003 -0.00072 0.00000 0.00000 139 2S 0.00227 0.00007 -0.00153 0.00000 0.00000 140 12 H 1S -0.00188 -0.00015 0.00142 0.00000 0.00000 141 2S -0.00247 -0.00046 0.00040 0.00000 0.00000 142 13 C 1S 0.00093 -0.00027 -0.00217 0.00000 0.00000 143 2S -0.00214 0.00070 0.00443 0.00000 0.00000 144 2PX 0.00394 -0.00060 -0.00552 0.00000 0.00000 145 2PY 0.00265 -0.00049 -0.00443 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00351 0.00019 147 3S -0.00133 0.00075 0.00625 0.00000 0.00000 148 3PX 0.00071 0.00003 -0.00126 0.00000 0.00000 149 3PY -0.00067 0.00010 -0.00150 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00204 0.00028 151 4XX -0.00027 -0.00013 -0.00007 0.00000 0.00000 152 4YY 0.00027 0.00007 -0.00008 0.00000 0.00000 153 4ZZ -0.00002 0.00003 0.00002 0.00000 0.00000 154 4XY -0.00038 0.00000 0.00035 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 -0.00056 0.00012 156 4YZ 0.00000 0.00000 0.00000 -0.00032 0.00001 157 14 O 1S -0.00012 0.00010 0.00010 0.00000 0.00000 158 2S 0.00036 -0.00020 -0.00027 0.00000 0.00000 159 2PX -0.00170 0.00031 0.00218 0.00000 0.00000 160 2PY -0.00180 0.00015 0.00198 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 -0.00316 0.00079 162 3S -0.00040 -0.00048 -0.00094 0.00000 0.00000 163 3PX -0.00090 0.00029 0.00178 0.00000 0.00000 164 3PY -0.00150 0.00012 0.00201 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 -0.00311 0.00058 166 4XX 0.00009 0.00002 0.00002 0.00000 0.00000 167 4YY 0.00002 0.00001 0.00002 0.00000 0.00000 168 4ZZ -0.00003 0.00001 0.00004 0.00000 0.00000 169 4XY -0.00003 0.00002 0.00006 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00005 -0.00005 171 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00001 172 15 H 1S 0.00136 0.00012 -0.00094 0.00000 0.00000 173 2S 0.00343 -0.00021 -0.00296 0.00000 0.00000 174 16 H 1S 0.01409 -0.00439 -0.00617 0.00000 0.00000 175 2S 0.01157 -0.00088 -0.00593 0.00000 0.00000 176 17 H 1S -0.00015 0.00003 0.00061 0.00000 0.00000 177 2S 0.00018 -0.00016 0.00037 0.00000 0.00000 178 18 H 1S -0.00069 0.00008 -0.00035 -0.00036 0.00045 179 2S -0.00030 -0.00004 -0.00018 -0.00141 -0.00068 180 19 H 1S -0.00069 0.00008 -0.00035 0.00036 -0.00045 181 2S -0.00030 -0.00004 -0.00018 0.00141 0.00068 61 62 63 64 65 61 5 C 1S 2.05563 62 2S -0.07367 0.31482 63 2PX -0.00238 0.00199 0.40652 64 2PY 0.00175 -0.00669 -0.00172 0.41607 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.34711 66 3S -0.18212 0.27710 0.08452 0.05339 0.00000 67 3PX -0.00920 0.02552 0.09769 0.03946 0.00000 68 3PY -0.01172 0.03029 0.04776 0.10244 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.23921 70 4XX -0.01442 -0.00010 -0.00688 0.00982 0.00000 71 4YY -0.01431 -0.00017 0.00736 -0.00730 0.00000 72 4ZZ -0.00767 -0.01342 0.00074 0.00046 0.00000 73 4XY -0.00051 0.00063 0.01018 0.00730 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00298 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00236 76 6 C 1S 0.01705 -0.03360 -0.01819 0.07430 0.00000 77 2S -0.03372 0.05825 0.03906 -0.14884 0.00000 78 2PX 0.01603 -0.03133 0.00233 0.07528 0.00000 79 2PY -0.07607 0.15645 0.07217 -0.30153 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.20303 81 3S -0.00615 0.04124 0.04885 -0.14456 0.00000 82 3PX 0.00679 -0.02676 0.01393 0.01920 0.00000 83 3PY -0.00627 0.02705 0.02973 -0.13926 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13018 85 4XX 0.00222 -0.00567 -0.00707 0.00780 0.00000 86 4YY -0.00549 0.00925 0.00575 -0.00593 0.00000 87 4ZZ 0.00182 -0.00416 -0.00078 0.00600 0.00000 88 4XY 0.00234 -0.00469 0.00955 0.00806 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00243 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.01372 91 7 C 1S -0.00351 0.00877 -0.00218 -0.01412 0.00000 92 2S 0.00865 -0.01907 0.00603 0.03762 0.00000 93 2PX 0.00648 -0.01771 0.00307 0.02658 0.00000 94 2PY 0.01432 -0.03434 0.00309 0.04742 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03095 96 3S 0.00208 -0.02203 0.01719 0.01657 0.00000 97 3PX 0.01132 -0.02035 0.01294 0.01856 0.00000 98 3PY 0.00290 -0.01741 0.00651 0.00991 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04269 100 4XX 0.00134 -0.00262 -0.00100 0.00602 0.00000 101 4YY -0.00183 0.00406 0.00088 -0.01111 0.00000 102 4ZZ 0.00004 0.00023 0.00050 0.00051 0.00000 103 4XY -0.00014 0.00014 -0.00010 -0.00236 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00994 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00382 106 8 C 1S -0.00309 0.00465 -0.00556 -0.00679 0.00000 107 2S 0.00544 -0.01058 0.01285 0.01462 0.00000 108 2PX 0.00641 -0.01331 0.00051 0.02940 0.00000 109 2PY 0.00406 -0.00935 0.02423 -0.00415 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.12699 111 3S 0.01922 -0.02439 0.02305 0.05093 0.00000 112 3PX 0.01203 -0.01580 0.00848 0.01342 0.00000 113 3PY 0.00282 -0.00194 0.00764 0.00565 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09121 115 4XX 0.00013 -0.00035 -0.00099 0.00178 0.00000 116 4YY -0.00017 0.00014 0.00100 -0.00121 0.00000 117 4ZZ -0.00024 0.00017 0.00025 -0.00011 0.00000 118 4XY 0.00039 -0.00099 -0.00012 0.00065 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00277 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00354 121 9 O 1S -0.00006 0.00010 0.00086 0.00001 0.00000 122 2S -0.00004 -0.00043 -0.00087 0.00118 0.00000 123 2PX -0.00074 0.00144 -0.00333 -0.00340 0.00000 124 2PY -0.00224 0.00578 -0.01033 -0.00236 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.07110 126 3S 0.00265 -0.00298 -0.00349 -0.00132 0.00000 127 3PX 0.00008 -0.00018 -0.00027 -0.00401 0.00000 128 3PY -0.00106 0.00346 -0.00950 -0.00044 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.06984 130 4XX -0.00011 -0.00002 0.00002 0.00085 0.00000 131 4YY -0.00024 0.00039 0.00002 -0.00025 0.00000 132 4ZZ 0.00006 -0.00038 0.00092 0.00052 0.00000 133 4XY -0.00003 0.00004 -0.00002 -0.00032 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00372 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 136 10 H 1S 0.00002 0.00029 -0.00058 0.00113 0.00000 137 2S 0.00129 -0.00242 0.00429 0.00183 0.00000 138 11 H 1S -0.00816 0.01821 0.00281 -0.03365 0.00000 139 2S -0.01112 0.02229 0.00227 -0.05806 0.00000 140 12 H 1S 0.01120 -0.02545 -0.02397 0.03847 0.00000 141 2S 0.01618 -0.02966 -0.06863 0.04692 0.00000 142 13 C 1S 0.01421 -0.02779 -0.05299 -0.04949 0.00000 143 2S -0.02988 0.05464 0.11562 0.10607 0.00000 144 2PX 0.04709 -0.09399 -0.15348 -0.15188 0.00000 145 2PY 0.05145 -0.09964 -0.16426 -0.14640 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.08863 147 3S 0.00808 -0.00352 0.10786 0.08161 0.00000 148 3PX -0.00311 0.00337 -0.00417 -0.06017 0.00000 149 3PY 0.00142 -0.00899 -0.05145 -0.01414 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.04875 151 4XX -0.00272 0.00344 -0.00556 0.00850 0.00000 152 4YY -0.00049 0.00002 0.00365 -0.01130 0.00000 153 4ZZ 0.00082 -0.00214 -0.00068 -0.00120 0.00000 154 4XY -0.00753 0.01366 0.01533 0.01207 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01345 156 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00743 157 14 O 1S -0.00213 0.00445 0.00993 0.00110 0.00000 158 2S 0.00547 -0.01042 -0.02174 -0.00902 0.00000 159 2PX -0.01917 0.04063 0.06750 0.03676 0.00000 160 2PY -0.02735 0.04588 0.07105 0.05125 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06153 162 3S 0.00152 -0.00610 -0.05039 0.03353 0.00000 163 3PX -0.01144 0.02523 0.05469 0.01564 0.00000 164 3PY -0.02469 0.04393 0.07130 0.05510 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06451 166 4XX 0.00063 -0.00087 0.00137 -0.00131 0.00000 167 4YY 0.00032 0.00005 0.00115 -0.00327 0.00000 168 4ZZ -0.00004 0.00040 0.00101 -0.00127 0.00000 169 4XY -0.00005 0.00027 0.00121 0.00185 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00058 171 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00107 172 15 H 1S 0.01848 -0.03560 -0.03960 -0.05924 0.00000 173 2S 0.02757 -0.05106 -0.06708 -0.12332 0.00000 174 16 H 1S 0.01047 -0.02337 0.03392 -0.02906 0.00000 175 2S 0.01398 -0.02627 0.04882 -0.07448 0.00000 176 17 H 1S 0.00040 -0.00100 0.00155 -0.00176 0.00000 177 2S 0.00171 -0.00302 0.00751 -0.00523 0.00000 178 18 H 1S -0.00100 0.00187 -0.00387 0.00192 -0.00462 179 2S -0.00034 0.00043 0.00005 0.00129 -0.00661 180 19 H 1S -0.00100 0.00187 -0.00387 0.00192 0.00462 181 2S -0.00034 0.00043 0.00005 0.00129 0.00661 66 67 68 69 70 66 3S 0.42881 67 3PX 0.08914 0.05868 68 3PY 0.09663 0.03496 0.06174 69 3PZ 0.00000 0.00000 0.00000 0.16916 70 4XX 0.00080 -0.00035 0.00118 0.00000 0.00087 71 4YY -0.00081 0.00015 -0.00171 0.00000 -0.00048 72 4ZZ -0.01003 -0.00045 -0.00058 0.00000 0.00003 73 4XY 0.00219 0.00207 0.00181 0.00000 0.00002 74 4XZ 0.00000 0.00000 0.00000 -0.00188 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00211 0.00000 76 6 C 1S 0.00166 -0.00289 0.00653 0.00000 0.00193 77 2S 0.03042 -0.00451 -0.03769 0.00000 -0.00525 78 2PX -0.02428 0.03672 0.02692 0.00000 0.00610 79 2PY 0.11059 0.00682 -0.03902 0.00000 -0.00724 80 2PZ 0.00000 0.00000 0.00000 0.14271 0.00000 81 3S 0.04537 0.00860 -0.01347 0.00000 -0.00561 82 3PX -0.03961 0.00539 -0.00204 0.00000 0.00204 83 3PY -0.04066 -0.02487 -0.03289 0.00000 -0.00415 84 3PZ 0.00000 0.00000 0.00000 0.09295 0.00000 85 4XX -0.00746 -0.00148 0.00097 0.00000 0.00041 86 4YY 0.00964 0.00188 -0.00004 0.00000 -0.00022 87 4ZZ -0.00233 0.00053 0.00154 0.00000 0.00018 88 4XY -0.00080 0.00151 0.00210 0.00000 -0.00011 89 4XZ 0.00000 0.00000 0.00000 -0.00133 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00976 0.00000 91 7 C 1S -0.00287 0.00526 0.00402 0.00000 0.00059 92 2S -0.01008 -0.00569 0.00621 0.00000 -0.00079 93 2PX 0.01258 -0.00021 -0.02680 0.00000 -0.00175 94 2PY -0.04847 -0.03147 0.01242 0.00000 -0.00170 95 2PZ 0.00000 0.00000 0.00000 -0.03249 0.00000 96 3S -0.04860 -0.01882 -0.00860 0.00000 -0.00185 97 3PX -0.02799 -0.00687 -0.01310 0.00000 -0.00030 98 3PY -0.03479 -0.01560 -0.00324 0.00000 -0.00079 99 3PZ 0.00000 0.00000 0.00000 -0.03712 0.00000 100 4XX -0.00308 0.00047 0.00207 0.00000 0.00023 101 4YY 0.00338 -0.00031 -0.00375 0.00000 -0.00034 102 4ZZ 0.00110 0.00070 0.00045 0.00000 0.00006 103 4XY -0.00027 -0.00088 -0.00120 0.00000 -0.00015 104 4XZ 0.00000 0.00000 0.00000 0.00769 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00233 0.00000 106 8 C 1S 0.02460 -0.01400 -0.01228 0.00000 0.00011 107 2S -0.02573 0.01434 0.01205 0.00000 -0.00033 108 2PX -0.02748 -0.02308 0.02607 0.00000 0.00187 109 2PY -0.00457 -0.00135 -0.02212 0.00000 -0.00184 110 2PZ 0.00000 0.00000 0.00000 -0.10625 0.00000 111 3S -0.02961 0.01097 0.01938 0.00000 -0.00030 112 3PX -0.01514 0.00274 0.00885 0.00000 0.00188 113 3PY 0.00763 0.00819 0.00176 0.00000 -0.00084 114 3PZ 0.00000 0.00000 0.00000 -0.07481 0.00000 115 4XX -0.00121 -0.00022 0.00099 0.00000 -0.00010 116 4YY 0.00139 0.00018 -0.00119 0.00000 0.00011 117 4ZZ 0.00090 -0.00044 -0.00015 0.00000 0.00000 118 4XY -0.00162 0.00001 -0.00027 0.00000 0.00009 119 4XZ 0.00000 0.00000 0.00000 -0.00288 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00389 0.00000 121 9 O 1S -0.00067 0.00010 -0.00084 0.00000 -0.00008 122 2S -0.00069 0.00084 0.00192 0.00000 0.00013 123 2PX 0.00943 0.00875 -0.00196 0.00000 0.00000 124 2PY -0.00918 0.02841 0.00512 0.00000 0.00005 125 2PZ 0.00000 0.00000 0.00000 0.06833 0.00000 126 3S 0.00625 -0.00497 -0.00187 0.00000 0.00036 127 3PX 0.00337 0.00678 -0.00154 0.00000 0.00016 128 3PY -0.00637 0.01790 0.00407 0.00000 0.00034 129 3PZ 0.00000 0.00000 0.00000 0.06537 0.00000 130 4XX -0.00052 -0.00078 0.00123 0.00000 0.00009 131 4YY -0.00064 0.00247 -0.00013 0.00000 -0.00007 132 4ZZ 0.00020 -0.00077 0.00001 0.00000 0.00001 133 4XY 0.00060 0.00051 -0.00010 0.00000 -0.00001 134 4XZ 0.00000 0.00000 0.00000 -0.00309 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00112 0.00000 136 10 H 1S -0.00952 0.00500 0.00405 0.00000 0.00024 137 2S -0.00962 0.00542 0.00448 0.00000 0.00061 138 11 H 1S 0.02891 0.01400 -0.01521 0.00000 -0.00024 139 2S 0.02324 0.00819 -0.02200 0.00000 -0.00087 140 12 H 1S -0.03642 0.00932 0.00496 0.00000 0.00334 141 2S -0.06936 -0.01333 -0.00023 0.00000 0.00369 142 13 C 1S 0.00225 -0.02143 0.00610 0.00000 -0.00182 143 2S 0.02313 0.04339 -0.00288 0.00000 0.00251 144 2PX -0.05896 -0.01118 -0.06525 0.00000 0.00450 145 2PY -0.17565 -0.06831 -0.06856 0.00000 -0.00608 146 2PZ 0.00000 0.00000 0.00000 0.04054 0.00000 147 3S -0.08166 0.00078 -0.02388 0.00000 -0.00002 148 3PX 0.06383 0.01557 0.00973 0.00000 -0.00064 149 3PY 0.00625 0.00352 -0.00245 0.00000 -0.00101 150 3PZ 0.00000 0.00000 0.00000 0.02236 0.00000 151 4XX 0.01444 0.00457 0.00561 0.00000 0.00054 152 4YY -0.01518 -0.00580 -0.00616 0.00000 -0.00065 153 4ZZ 0.00004 -0.00105 0.00117 0.00000 -0.00021 154 4XY 0.03611 0.01150 0.01276 0.00000 -0.00013 155 4XZ 0.00000 0.00000 0.00000 -0.01126 0.00000 156 4YZ 0.00000 0.00000 0.00000 -0.00478 0.00000 157 14 O 1S 0.00483 -0.00095 -0.01525 0.00000 -0.00118 158 2S -0.00479 0.00514 0.03227 0.00000 0.00210 159 2PX 0.08209 -0.00008 0.09196 0.00000 -0.00812 160 2PY 0.35254 0.13341 0.10852 0.00000 -0.00131 161 2PZ 0.00000 0.00000 0.00000 -0.07597 0.00000 162 3S -0.03171 -0.01516 0.05072 0.00000 0.00088 163 3PX 0.06305 0.00895 0.05600 0.00000 -0.00450 164 3PY 0.26505 0.09896 0.08665 0.00000 -0.00076 165 3PZ 0.00000 0.00000 0.00000 -0.06703 0.00000 166 4XX -0.00219 0.00155 -0.00484 0.00000 0.00050 167 4YY 0.00458 0.00097 0.00121 0.00000 -0.00026 168 4ZZ 0.00181 -0.00011 0.00105 0.00000 -0.00015 169 4XY -0.00989 -0.00407 -0.00188 0.00000 0.00009 170 4XZ 0.00000 0.00000 0.00000 0.00263 0.00000 171 4YZ 0.00000 0.00000 0.00000 -0.00124 0.00000 172 15 H 1S -0.15247 -0.04660 -0.05719 0.00000 -0.00371 173 2S -0.19820 -0.07300 -0.07670 0.00000 -0.00424 174 16 H 1S -0.03347 -0.00238 -0.00865 0.00000 -0.00242 175 2S -0.04809 0.00077 -0.02157 0.00000 -0.00462 176 17 H 1S 0.00571 -0.00683 -0.00370 0.00000 -0.00017 177 2S 0.00275 -0.00492 -0.00303 0.00000 -0.00035 178 18 H 1S 0.00071 0.00226 0.00832 -0.00682 0.00016 179 2S -0.00356 0.00571 0.00465 -0.01041 0.00016 180 19 H 1S 0.00071 0.00226 0.00832 0.00682 0.00016 181 2S -0.00356 0.00571 0.00465 0.01041 0.00016 71 72 73 74 75 71 4YY 0.00079 72 4ZZ 0.00004 0.00067 73 4XY 0.00011 -0.00003 0.00116 74 4XZ 0.00000 0.00000 0.00000 0.00058 75 4YZ 0.00000 0.00000 0.00000 -0.00023 0.00054 76 6 C 1S -0.00538 0.00177 0.00219 0.00000 0.00000 77 2S 0.00924 -0.00412 -0.00387 0.00000 0.00000 78 2PX -0.00647 0.00170 -0.01118 0.00000 0.00000 79 2PY 0.00295 -0.00533 -0.00517 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00430 -0.01113 81 3S 0.00790 -0.00276 -0.00521 0.00000 0.00000 82 3PX -0.00132 0.00091 -0.00389 0.00000 0.00000 83 3PY 0.00213 -0.00087 -0.00177 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00372 -0.00770 85 4XX -0.00018 0.00015 -0.00042 0.00000 0.00000 86 4YY 0.00012 -0.00032 0.00019 0.00000 0.00000 87 4ZZ -0.00033 0.00025 0.00013 0.00000 0.00000 88 4XY 0.00022 0.00018 0.00077 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00035 90 4YZ 0.00000 0.00000 0.00000 -0.00022 0.00017 91 7 C 1S -0.00110 0.00007 -0.00167 0.00000 0.00000 92 2S 0.00221 0.00014 0.00358 0.00000 0.00000 93 2PX 0.00475 -0.00009 0.00540 0.00000 0.00000 94 2PY 0.00592 -0.00022 0.00572 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00467 -0.01030 96 3S 0.00226 0.00063 0.00313 0.00000 0.00000 97 3PX 0.00127 0.00049 0.00264 0.00000 0.00000 98 3PY 0.00213 0.00016 0.00150 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00361 -0.00735 100 4XX -0.00012 0.00008 -0.00019 0.00000 0.00000 101 4YY 0.00019 -0.00014 0.00000 0.00000 0.00000 102 4ZZ -0.00013 0.00003 -0.00009 0.00000 0.00000 103 4XY 0.00033 -0.00006 0.00017 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00017 -0.00023 105 4YZ 0.00000 0.00000 0.00000 0.00006 -0.00035 106 8 C 1S 0.00009 -0.00043 0.00046 0.00000 0.00000 107 2S -0.00018 0.00048 -0.00156 0.00000 0.00000 108 2PX -0.00195 0.00011 -0.00072 0.00000 0.00000 109 2PY 0.00171 -0.00006 -0.00053 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00179 -0.00136 111 3S 0.00024 0.00097 -0.00165 0.00000 0.00000 112 3PX -0.00118 0.00033 0.00130 0.00000 0.00000 113 3PY 0.00134 -0.00005 0.00096 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00105 -0.00037 115 4XX 0.00016 0.00001 0.00019 0.00000 0.00000 116 4YY -0.00011 0.00000 0.00004 0.00000 0.00000 117 4ZZ -0.00002 0.00001 -0.00004 0.00000 0.00000 118 4XY 0.00013 0.00000 0.00041 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00018 -0.00049 120 4YZ 0.00000 0.00000 0.00000 -0.00049 0.00028 121 9 O 1S -0.00013 0.00000 -0.00031 0.00000 0.00000 122 2S 0.00024 0.00006 0.00071 0.00000 0.00000 123 2PX 0.00068 0.00010 0.00148 0.00000 0.00000 124 2PY 0.00021 0.00018 0.00111 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00143 0.00158 126 3S 0.00084 -0.00017 0.00236 0.00000 0.00000 127 3PX 0.00048 0.00000 0.00151 0.00000 0.00000 128 3PY -0.00001 0.00006 0.00113 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00140 0.00128 130 4XX -0.00014 0.00001 -0.00014 0.00000 0.00000 131 4YY 0.00004 0.00002 0.00000 0.00000 0.00000 132 4ZZ -0.00002 0.00001 -0.00003 0.00000 0.00000 133 4XY 0.00004 0.00000 0.00004 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00006 135 4YZ 0.00000 0.00000 0.00000 0.00004 0.00008 136 10 H 1S -0.00045 0.00003 -0.00025 0.00000 0.00000 137 2S -0.00069 0.00006 0.00008 0.00000 0.00000 138 11 H 1S -0.00164 -0.00010 -0.00141 0.00000 0.00000 139 2S -0.00097 -0.00036 -0.00208 0.00000 0.00000 140 12 H 1S -0.00130 0.00035 -0.00779 0.00000 0.00000 141 2S -0.00308 0.00085 -0.00595 0.00000 0.00000 142 13 C 1S -0.00261 0.00134 -0.00533 0.00000 0.00000 143 2S 0.00339 -0.00332 0.01062 0.00000 0.00000 144 2PX -0.00344 0.00322 -0.00754 0.00000 0.00000 145 2PY 0.00518 0.00358 -0.00643 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00486 0.00377 147 3S 0.00450 -0.00113 0.01079 0.00000 0.00000 148 3PX -0.00096 0.00037 -0.00338 0.00000 0.00000 149 3PY 0.00106 0.00043 -0.00178 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00283 0.00248 151 4XX -0.00038 -0.00011 -0.00009 0.00000 0.00000 152 4YY 0.00058 -0.00004 0.00005 0.00000 0.00000 153 4ZZ -0.00006 0.00015 -0.00021 0.00000 0.00000 154 4XY -0.00002 -0.00040 0.00027 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00059 0.00040 156 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00001 157 14 O 1S 0.00029 -0.00026 -0.00026 0.00000 0.00000 158 2S -0.00036 0.00051 0.00042 0.00000 0.00000 159 2PX 0.00310 0.00003 -0.00090 0.00000 0.00000 160 2PY 0.00118 -0.00061 -0.00059 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00822 0.00651 162 3S -0.00020 0.00064 -0.00035 0.00000 0.00000 163 3PX 0.00193 -0.00007 0.00007 0.00000 0.00000 164 3PY 0.00051 -0.00080 0.00023 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00560 0.00426 166 4XX -0.00016 -0.00006 0.00029 0.00000 0.00000 167 4YY 0.00010 0.00004 -0.00016 0.00000 0.00000 168 4ZZ 0.00002 0.00002 -0.00004 0.00000 0.00000 169 4XY -0.00015 -0.00003 0.00013 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 -0.00056 -0.00042 171 4YZ 0.00000 0.00000 0.00000 0.00011 0.00011 172 15 H 1S 0.00513 0.00063 0.00082 0.00000 0.00000 173 2S 0.00419 0.00135 -0.00245 0.00000 0.00000 174 16 H 1S 0.00398 0.00043 -0.00676 0.00000 0.00000 175 2S 0.00475 0.00090 -0.00482 0.00000 0.00000 176 17 H 1S 0.00032 0.00004 -0.00059 0.00000 0.00000 177 2S 0.00051 0.00015 -0.00065 0.00000 0.00000 178 18 H 1S -0.00032 -0.00012 0.00039 -0.00036 0.00029 179 2S -0.00025 -0.00005 0.00051 -0.00198 0.00150 180 19 H 1S -0.00032 -0.00012 0.00039 0.00036 -0.00029 181 2S -0.00025 -0.00005 0.00051 0.00198 -0.00150 76 77 78 79 80 76 6 C 1S 2.05567 77 2S -0.07421 0.31638 78 2PX -0.00319 0.00028 0.42494 79 2PY 0.00003 -0.00125 -0.00428 0.41232 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.31438 81 3S -0.16906 0.25257 0.03757 0.03570 0.00000 82 3PX -0.00305 0.02894 0.15229 -0.01801 0.00000 83 3PY 0.00018 -0.00976 -0.02681 0.16412 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.21243 85 4XX -0.01749 0.00517 0.01387 -0.01252 0.00000 86 4YY -0.01385 -0.00121 -0.00592 0.01100 0.00000 87 4ZZ -0.00781 -0.01314 0.00080 -0.00073 0.00000 88 4XY 0.00122 -0.00186 -0.01250 -0.01022 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00853 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00237 91 7 C 1S 0.01697 -0.03465 0.05827 0.05381 0.00000 92 2S -0.03440 0.06077 -0.11632 -0.11337 0.00000 93 2PX -0.05623 0.11855 -0.16074 -0.16661 0.00000 94 2PY -0.05269 0.10622 -0.16013 -0.13711 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.21020 96 3S 0.00975 0.02109 -0.11644 -0.06412 0.00000 97 3PX -0.01119 0.02410 -0.05287 -0.06360 0.00000 98 3PY -0.00492 0.03193 -0.04365 -0.03613 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.14021 100 4XX -0.00175 0.00170 0.00992 -0.00568 0.00000 101 4YY -0.00150 0.00180 -0.00867 0.00895 0.00000 102 4ZZ 0.00169 -0.00413 0.00497 0.00346 0.00000 103 4XY -0.00462 0.00896 -0.00715 -0.00487 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00806 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00906 106 8 C 1S -0.00383 0.00966 -0.01608 -0.00650 0.00000 107 2S 0.01062 -0.02287 0.04255 0.01939 0.00000 108 2PX 0.01218 -0.03354 0.04477 0.01339 0.00000 109 2PY -0.00235 0.00585 -0.01212 -0.00345 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00713 111 3S -0.00283 -0.01664 0.05918 -0.02088 0.00000 112 3PX -0.00696 -0.00026 0.01768 -0.01850 0.00000 113 3PY -0.00808 0.01324 -0.03596 -0.01801 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01860 115 4XX -0.00115 0.00253 -0.00704 -0.00456 0.00000 116 4YY 0.00074 -0.00119 0.00246 0.00133 0.00000 117 4ZZ 0.00028 -0.00034 0.00107 0.00048 0.00000 118 4XY -0.00173 0.00377 -0.00671 -0.00549 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00973 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00633 121 9 O 1S 0.00205 -0.00402 0.00778 0.00557 0.00000 122 2S -0.00371 0.00756 -0.01464 -0.01200 0.00000 123 2PX -0.00806 0.02035 -0.02857 -0.02202 0.00000 124 2PY -0.00199 0.00824 -0.01323 -0.00664 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01349 126 3S -0.01448 0.02737 -0.05606 -0.03589 0.00000 127 3PX -0.00601 0.01546 -0.02654 -0.01621 0.00000 128 3PY -0.00281 0.00755 -0.01329 -0.00917 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00783 130 4XX 0.00126 -0.00272 0.00460 0.00253 0.00000 131 4YY 0.00002 0.00022 -0.00001 0.00005 0.00000 132 4ZZ 0.00033 -0.00078 0.00138 0.00029 0.00000 133 4XY -0.00034 0.00100 -0.00100 -0.00070 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00162 136 10 H 1S 0.00368 -0.00855 0.01227 0.00904 0.00000 137 2S 0.00378 -0.00891 0.01744 0.00793 0.00000 138 11 H 1S 0.01184 -0.02554 0.01493 0.04163 0.00000 139 2S 0.01298 -0.02249 0.01952 0.07292 0.00000 140 12 H 1S -0.05972 0.11440 0.25322 -0.07505 0.00000 141 2S -0.01365 0.02543 0.18603 -0.05412 0.00000 142 13 C 1S -0.00358 0.00711 0.00401 0.01364 0.00000 143 2S 0.00835 -0.01724 -0.00952 -0.03234 0.00000 144 2PX -0.00817 0.01782 0.00707 0.03552 0.00000 145 2PY -0.01359 0.02922 0.00992 0.04607 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.01939 147 3S 0.00816 -0.00805 -0.03971 -0.05692 0.00000 148 3PX -0.00727 0.01106 0.01963 0.05522 0.00000 149 3PY -0.00389 0.00625 0.01866 0.00160 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00339 151 4XX 0.00112 -0.00210 0.00183 -0.00601 0.00000 152 4YY -0.00161 0.00345 -0.00149 0.01028 0.00000 153 4ZZ -0.00001 -0.00007 -0.00040 -0.00035 0.00000 154 4XY -0.00036 0.00058 0.00205 0.00046 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00908 156 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00458 157 14 O 1S -0.00118 0.00297 0.00348 0.00287 0.00000 158 2S 0.00218 -0.00588 -0.00848 -0.00117 0.00000 159 2PX -0.00467 0.00795 0.00382 0.01476 0.00000 160 2PY -0.00739 0.01550 0.03640 0.00048 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07353 162 3S 0.00643 -0.01430 -0.01256 -0.03743 0.00000 163 3PX -0.00386 0.00698 0.00189 0.01626 0.00000 164 3PY -0.00384 0.00843 0.02471 -0.00573 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05819 166 4XX 0.00043 -0.00089 -0.00122 0.00026 0.00000 167 4YY -0.00075 0.00146 0.00119 0.00318 0.00000 168 4ZZ -0.00012 0.00016 -0.00045 0.00161 0.00000 169 4XY 0.00055 -0.00120 -0.00115 -0.00145 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00284 171 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00143 172 15 H 1S -0.00596 0.01276 -0.00589 0.02971 0.00000 173 2S -0.00978 0.02069 -0.00965 0.06811 0.00000 174 16 H 1S -0.00752 0.01671 -0.01136 0.02963 0.00000 175 2S -0.01304 0.02499 -0.02428 0.06280 0.00000 176 17 H 1S -0.00086 0.00220 -0.00206 0.00260 0.00000 177 2S -0.00139 0.00322 -0.00250 0.00595 0.00000 178 18 H 1S 0.00052 -0.00150 0.00077 -0.00246 -0.00648 179 2S 0.00059 -0.00129 0.00013 -0.00210 -0.03006 180 19 H 1S 0.00052 -0.00150 0.00077 -0.00246 0.00648 181 2S 0.00059 -0.00129 0.00013 -0.00210 0.03006 81 82 83 84 85 81 3S 0.23842 82 3PX 0.02761 0.06430 83 3PY -0.00213 -0.00813 0.09861 84 3PZ 0.00000 0.00000 0.00000 0.14541 85 4XX 0.00570 0.00596 -0.00530 0.00000 0.00152 86 4YY -0.00090 -0.00295 0.00411 0.00000 -0.00081 87 4ZZ -0.00959 -0.00086 -0.00002 0.00000 -0.00013 88 4XY -0.00338 -0.00380 -0.00283 0.00000 -0.00029 89 4XZ 0.00000 0.00000 0.00000 -0.00550 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00145 0.00000 91 7 C 1S 0.00734 0.00714 0.01215 0.00000 -0.00175 92 2S 0.02355 -0.03521 -0.02631 0.00000 0.00234 93 2PX 0.04657 -0.04010 -0.07204 0.00000 -0.00725 94 2PY 0.08764 -0.03718 -0.04795 0.00000 0.00914 95 2PZ 0.00000 0.00000 0.00000 0.13792 0.00000 96 3S -0.01921 -0.02971 0.01260 0.00000 -0.00071 97 3PX -0.00529 -0.00944 -0.01377 0.00000 -0.00281 98 3PY 0.02087 -0.00470 -0.00669 0.00000 0.00299 99 3PZ 0.00000 0.00000 0.00000 0.09274 0.00000 100 4XX 0.00322 0.00390 -0.00293 0.00000 0.00092 101 4YY -0.00105 -0.00321 0.00449 0.00000 -0.00101 102 4ZZ -0.00227 0.00140 0.00042 0.00000 -0.00013 103 4XY 0.00692 -0.00166 -0.00216 0.00000 -0.00003 104 4XZ 0.00000 0.00000 0.00000 0.00596 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00586 0.00000 106 8 C 1S -0.01485 0.00323 -0.00462 0.00000 -0.00214 107 2S -0.00812 0.01554 0.00913 0.00000 0.00481 108 2PX -0.01297 0.01439 0.02539 0.00000 0.01029 109 2PY -0.03915 0.01060 0.00641 0.00000 -0.00310 110 2PZ 0.00000 0.00000 0.00000 -0.01871 0.00000 111 3S -0.00355 0.02478 -0.00471 0.00000 0.00580 112 3PX 0.00880 0.00429 -0.00812 0.00000 0.00329 113 3PY 0.00873 -0.01115 -0.01280 0.00000 -0.00048 114 3PZ 0.00000 0.00000 0.00000 -0.02081 0.00000 115 4XX 0.00231 -0.00242 -0.00119 0.00000 0.00018 116 4YY -0.00145 0.00074 -0.00015 0.00000 -0.00040 117 4ZZ -0.00057 0.00037 0.00033 0.00000 -0.00012 118 4XY 0.00453 -0.00248 -0.00333 0.00000 -0.00007 119 4XZ 0.00000 0.00000 0.00000 0.00650 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00501 0.00000 121 9 O 1S -0.01532 0.00765 0.00618 0.00000 0.00029 122 2S 0.03257 -0.01594 -0.01310 0.00000 -0.00067 123 2PX 0.03379 -0.01481 -0.02496 0.00000 -0.00254 124 2PY 0.01280 -0.00476 -0.01260 0.00000 -0.00088 125 2PZ 0.00000 0.00000 0.00000 -0.00961 0.00000 126 3S 0.04699 -0.03035 -0.02652 0.00000 -0.00125 127 3PX 0.02226 -0.01215 -0.01670 0.00000 -0.00150 128 3PY 0.00972 -0.00476 -0.01040 0.00000 -0.00022 129 3PZ 0.00000 0.00000 0.00000 -0.00376 0.00000 130 4XX -0.00049 0.00103 0.00159 0.00000 0.00035 131 4YY -0.00027 0.00016 -0.00055 0.00000 -0.00021 132 4ZZ -0.00112 0.00070 0.00060 0.00000 0.00002 133 4XY 0.00182 -0.00057 -0.00125 0.00000 -0.00009 134 4XZ 0.00000 0.00000 0.00000 -0.00021 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00133 0.00000 136 10 H 1S -0.00602 0.00330 0.00704 0.00000 0.00124 137 2S -0.00630 0.00530 0.00558 0.00000 0.00149 138 11 H 1S -0.04042 -0.00187 0.02144 0.00000 -0.00693 139 2S -0.03187 0.00141 0.03129 0.00000 -0.00686 140 12 H 1S 0.10895 0.10397 -0.04587 0.00000 0.01376 141 2S 0.02827 0.07247 -0.01919 0.00000 0.01038 142 13 C 1S 0.01532 0.00222 0.01327 0.00000 0.00048 143 2S -0.03584 0.00050 -0.02923 0.00000 -0.00108 144 2PX 0.01343 0.00241 -0.01674 0.00000 0.00248 145 2PY 0.05661 -0.00506 0.04037 0.00000 0.00234 146 2PZ 0.00000 0.00000 0.00000 0.01573 0.00000 147 3S -0.03501 0.00101 -0.00442 0.00000 -0.00046 148 3PX 0.03036 -0.00158 -0.00024 0.00000 -0.00068 149 3PY 0.02171 -0.00396 -0.01513 0.00000 0.00098 150 3PZ 0.00000 0.00000 0.00000 0.00427 0.00000 151 4XX -0.00030 -0.00143 -0.00730 0.00000 0.00024 152 4YY 0.00203 0.00112 0.01019 0.00000 -0.00029 153 4ZZ 0.00091 -0.00029 0.00047 0.00000 -0.00003 154 4XY 0.00535 -0.00248 -0.00862 0.00000 -0.00031 155 4XZ 0.00000 0.00000 0.00000 -0.00561 0.00000 156 4YZ 0.00000 0.00000 0.00000 -0.00310 0.00000 157 14 O 1S -0.00336 0.00607 -0.01146 0.00000 -0.00014 158 2S 0.00962 -0.01445 0.02315 0.00000 0.00019 159 2PX 0.05861 -0.01871 0.03782 0.00000 -0.00221 160 2PY 0.09556 -0.03576 -0.13239 0.00000 -0.00085 161 2PZ 0.00000 0.00000 0.00000 -0.04419 0.00000 162 3S 0.00322 -0.01744 0.03528 0.00000 0.00076 163 3PX 0.03861 -0.01222 0.01895 0.00000 -0.00157 164 3PY 0.06307 -0.02453 -0.09445 0.00000 -0.00087 165 3PZ 0.00000 0.00000 0.00000 -0.03553 0.00000 166 4XX -0.00411 0.00090 -0.00222 0.00000 -0.00001 167 4YY 0.00354 -0.00040 -0.00034 0.00000 -0.00004 168 4ZZ 0.00106 -0.00049 0.00079 0.00000 -0.00007 169 4XY -0.00450 0.00160 0.00465 0.00000 -0.00001 170 4XZ 0.00000 0.00000 0.00000 0.00156 0.00000 171 4YZ 0.00000 0.00000 0.00000 -0.00090 0.00000 172 15 H 1S 0.00980 0.00319 0.04705 0.00000 0.00027 173 2S 0.01158 0.00840 0.08320 0.00000 -0.00022 174 16 H 1S 0.02738 0.00383 0.02826 0.00000 -0.00176 175 2S 0.02983 -0.00150 0.04405 0.00000 -0.00308 176 17 H 1S 0.00058 0.00283 0.00068 0.00000 -0.00001 177 2S 0.00390 0.00200 0.00300 0.00000 -0.00003 178 18 H 1S 0.00334 -0.00208 0.00012 -0.00591 0.00012 179 2S 0.00157 -0.00242 -0.00090 -0.02501 0.00006 180 19 H 1S 0.00334 -0.00208 0.00012 0.00591 0.00012 181 2S 0.00157 -0.00242 -0.00090 0.02501 0.00006 86 87 88 89 90 86 4YY 0.00091 87 4ZZ 0.00008 0.00064 88 4XY 0.00005 0.00008 0.00104 89 4XZ 0.00000 0.00000 0.00000 0.00037 90 4YZ 0.00000 0.00000 0.00000 0.00017 0.00075 91 7 C 1S -0.00125 0.00160 -0.00492 0.00000 0.00000 92 2S 0.00085 -0.00392 0.00965 0.00000 0.00000 93 2PX 0.00377 -0.00354 0.00756 0.00000 0.00000 94 2PY -0.01038 -0.00428 0.00641 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.01055 -0.00967 96 3S 0.00189 -0.00211 0.00854 0.00000 0.00000 97 3PX 0.00150 -0.00066 0.00341 0.00000 0.00000 98 3PY -0.00390 -0.00123 0.00149 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00737 -0.00771 100 4XX -0.00060 -0.00005 -0.00018 0.00000 0.00000 101 4YY 0.00088 -0.00011 0.00010 0.00000 0.00000 102 4ZZ -0.00002 0.00025 -0.00033 0.00000 0.00000 103 4XY -0.00005 -0.00030 0.00019 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00044 105 4YZ 0.00000 0.00000 0.00000 -0.00036 -0.00010 106 8 C 1S 0.00131 -0.00001 0.00002 0.00000 0.00000 107 2S -0.00282 0.00044 -0.00037 0.00000 0.00000 108 2PX -0.00560 -0.00070 0.00083 0.00000 0.00000 109 2PY 0.00157 -0.00035 0.00058 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00575 -0.00998 111 3S -0.00395 0.00060 0.00022 0.00000 0.00000 112 3PX -0.00187 -0.00040 0.00066 0.00000 0.00000 113 3PY -0.00042 -0.00031 0.00143 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00318 -0.00646 115 4XX -0.00018 -0.00012 0.00034 0.00000 0.00000 116 4YY 0.00032 0.00008 -0.00012 0.00000 0.00000 117 4ZZ 0.00007 0.00003 -0.00006 0.00000 0.00000 118 4XY -0.00015 -0.00006 0.00017 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00053 -0.00054 120 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00018 121 9 O 1S -0.00004 0.00017 -0.00023 0.00000 0.00000 122 2S 0.00021 -0.00025 0.00048 0.00000 0.00000 123 2PX 0.00116 0.00027 0.00034 0.00000 0.00000 124 2PY -0.00034 0.00075 -0.00052 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00336 0.00587 126 3S 0.00021 -0.00109 0.00192 0.00000 0.00000 127 3PX 0.00053 -0.00001 0.00052 0.00000 0.00000 128 3PY -0.00046 0.00034 -0.00014 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00324 0.00569 130 4XX -0.00016 0.00003 -0.00010 0.00000 0.00000 131 4YY 0.00008 0.00008 -0.00007 0.00000 0.00000 132 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 133 4XY 0.00004 0.00001 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00016 -0.00029 135 4YZ 0.00000 0.00000 0.00000 0.00009 0.00011 136 10 H 1S -0.00076 0.00004 -0.00030 0.00000 0.00000 137 2S -0.00077 0.00006 -0.00026 0.00000 0.00000 138 11 H 1S 0.00799 0.00055 0.00063 0.00000 0.00000 139 2S 0.00672 0.00072 -0.00157 0.00000 0.00000 140 12 H 1S -0.00662 -0.00410 -0.00714 0.00000 0.00000 141 2S -0.00562 -0.00093 -0.00617 0.00000 0.00000 142 13 C 1S -0.00037 -0.00029 -0.00204 0.00000 0.00000 143 2S 0.00116 0.00059 0.00428 0.00000 0.00000 144 2PX -0.00327 -0.00038 -0.00543 0.00000 0.00000 145 2PY -0.00399 -0.00049 -0.00745 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00067 0.00379 147 3S -0.00046 0.00028 0.00561 0.00000 0.00000 148 3PX 0.00080 -0.00033 -0.00232 0.00000 0.00000 149 3PY -0.00104 0.00006 -0.00256 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00078 0.00238 151 4XX -0.00012 0.00007 -0.00002 0.00000 0.00000 152 4YY 0.00021 -0.00015 -0.00021 0.00000 0.00000 153 4ZZ -0.00002 0.00002 0.00001 0.00000 0.00000 154 4XY 0.00043 -0.00001 0.00034 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00010 -0.00058 156 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00028 157 14 O 1S -0.00014 0.00004 0.00011 0.00000 0.00000 158 2S 0.00023 -0.00011 -0.00017 0.00000 0.00000 159 2PX 0.00253 -0.00033 0.00095 0.00000 0.00000 160 2PY 0.00050 0.00036 0.00021 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00132 -0.00277 162 3S -0.00006 0.00013 0.00019 0.00000 0.00000 163 3PX 0.00172 -0.00028 0.00076 0.00000 0.00000 164 3PY 0.00082 0.00027 0.00106 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00078 -0.00297 166 4XX -0.00003 0.00003 0.00010 0.00000 0.00000 167 4YY 0.00003 -0.00004 -0.00013 0.00000 0.00000 168 4ZZ 0.00006 -0.00001 -0.00001 0.00000 0.00000 169 4XY 0.00007 0.00000 0.00016 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00004 171 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00004 172 15 H 1S -0.00121 -0.00033 -0.00252 0.00000 0.00000 173 2S -0.00078 -0.00080 -0.00405 0.00000 0.00000 174 16 H 1S 0.00014 -0.00013 0.00152 0.00000 0.00000 175 2S 0.00116 -0.00051 0.00079 0.00000 0.00000 176 17 H 1S -0.00010 0.00005 0.00019 0.00000 0.00000 177 2S -0.00011 0.00002 0.00033 0.00000 0.00000 178 18 H 1S 0.00004 -0.00005 -0.00021 -0.00017 -0.00029 179 2S 0.00002 -0.00003 -0.00005 0.00006 -0.00013 180 19 H 1S 0.00004 -0.00005 -0.00021 0.00017 0.00029 181 2S 0.00002 -0.00003 -0.00005 -0.00006 0.00013 91 92 93 94 95 91 7 C 1S 2.05529 92 2S -0.07278 0.31209 93 2PX -0.00303 0.00606 0.40261 94 2PY 0.00203 0.00220 0.00461 0.42027 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.34042 96 3S -0.16626 0.24814 -0.00236 -0.02296 0.00000 97 3PX -0.00031 0.00727 0.13794 -0.01086 0.00000 98 3PY 0.00560 -0.03223 0.00248 0.14886 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.24391 100 4XX -0.01395 -0.00069 -0.01016 0.00811 0.00000 101 4YY -0.01766 0.00534 0.01062 -0.01602 0.00000 102 4ZZ -0.00755 -0.01378 0.00054 -0.00087 0.00000 103 4XY 0.00046 -0.00069 0.01174 0.00805 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00296 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00984 106 8 C 1S 0.01778 -0.03675 0.07887 -0.02383 0.00000 107 2S -0.03681 0.06588 -0.17179 0.04642 0.00000 108 2PX -0.07033 0.13973 -0.27764 0.09748 0.00000 109 2PY 0.02763 -0.05918 0.11571 -0.01269 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.21312 111 3S 0.00003 0.03666 -0.12757 0.06186 0.00000 112 3PX -0.00758 0.03462 -0.05501 0.03091 0.00000 113 3PY -0.00012 0.00467 0.02542 0.04090 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12395 115 4XX -0.00525 0.00873 -0.00164 0.00756 0.00000 116 4YY 0.00229 -0.00615 0.00842 -0.00864 0.00000 117 4ZZ 0.00153 -0.00385 0.00399 -0.00251 0.00000 118 4XY 0.00327 -0.00575 0.00915 0.01013 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.01668 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 121 9 O 1S -0.00443 0.00787 -0.01671 -0.00582 0.00000 122 2S 0.01086 -0.01990 0.03707 0.01077 0.00000 123 2PX 0.01767 -0.03576 0.06204 0.00730 0.00000 124 2PY -0.00392 0.00792 -0.00220 0.00065 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10073 126 3S 0.01366 -0.02141 0.08725 0.04585 0.00000 127 3PX 0.00970 -0.01970 0.04052 0.01588 0.00000 128 3PY -0.00570 0.01257 -0.00422 0.00784 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10207 130 4XX -0.00151 0.00312 -0.01140 0.00027 0.00000 131 4YY 0.00075 -0.00154 0.00328 -0.00303 0.00000 132 4ZZ 0.00038 -0.00104 -0.00020 -0.00081 0.00000 133 4XY 0.00080 -0.00172 0.00151 0.00108 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00579 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00189 136 10 H 1S -0.00984 0.02034 -0.03718 -0.00140 0.00000 137 2S -0.00953 0.01960 -0.04654 0.00100 0.00000 138 11 H 1S -0.05948 0.11275 0.05455 -0.25711 0.00000 139 2S -0.01252 0.02307 0.05184 -0.20044 0.00000 140 12 H 1S 0.01284 -0.02702 -0.04185 -0.01495 0.00000 141 2S 0.01475 -0.02670 -0.07116 -0.02207 0.00000 142 13 C 1S 0.00204 -0.00536 -0.00609 -0.00703 0.00000 143 2S -0.00492 0.01172 0.01422 0.01573 0.00000 144 2PX 0.00603 -0.01476 -0.01630 -0.02094 0.00000 145 2PY 0.00790 -0.01888 -0.02208 -0.02226 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02008 147 3S -0.01139 0.02298 0.03066 0.05173 0.00000 148 3PX 0.00736 -0.01303 -0.02935 -0.02469 0.00000 149 3PY 0.00290 -0.00744 -0.00115 -0.01699 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02257 151 4XX -0.00032 0.00081 0.00044 0.00118 0.00000 152 4YY 0.00072 -0.00180 -0.00210 -0.00237 0.00000 153 4ZZ -0.00009 0.00006 0.00042 0.00015 0.00000 154 4XY -0.00007 0.00077 0.00016 0.00011 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00317 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 157 14 O 1S 0.00041 -0.00063 -0.00152 -0.00088 0.00000 158 2S -0.00056 0.00093 0.00092 0.00133 0.00000 159 2PX 0.00002 0.00141 -0.00058 -0.00012 0.00000 160 2PY 0.00184 0.00243 -0.00583 -0.00420 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.01674 162 3S -0.00368 0.00600 0.02030 0.00718 0.00000 163 3PX 0.00020 0.00071 -0.00361 0.00029 0.00000 164 3PY 0.00009 0.00431 -0.00153 0.00107 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.02088 166 4XX -0.00004 0.00012 -0.00005 0.00015 0.00000 167 4YY 0.00033 -0.00057 -0.00168 -0.00070 0.00000 168 4ZZ 0.00000 -0.00009 -0.00064 -0.00009 0.00000 169 4XY -0.00023 0.00032 0.00071 0.00070 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00052 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 172 15 H 1S 0.00311 -0.00835 -0.00854 -0.00919 0.00000 173 2S 0.00617 -0.01570 -0.02093 -0.02213 0.00000 174 16 H 1S -0.00091 0.00143 -0.00071 0.00506 0.00000 175 2S 0.00314 -0.00632 0.00125 -0.00332 0.00000 176 17 H 1S -0.00142 0.00304 -0.00489 0.00257 0.00000 177 2S -0.00232 0.00502 -0.00942 0.00415 0.00000 178 18 H 1S 0.00029 -0.00070 0.00057 -0.00044 0.00570 179 2S 0.00015 -0.00047 0.00045 0.00036 -0.00468 180 19 H 1S 0.00029 -0.00070 0.00057 -0.00044 -0.00570 181 2S 0.00015 -0.00047 0.00045 0.00036 0.00468 96 97 98 99 100 96 3S 0.24562 97 3PX 0.00953 0.05773 98 3PY -0.02561 0.00011 0.06296 99 3PZ 0.00000 0.00000 0.00000 0.17740 100 4XX -0.00182 -0.00392 0.00241 0.00000 0.00098 101 4YY 0.00685 0.00436 -0.00567 0.00000 -0.00089 102 4ZZ -0.01016 -0.00012 0.00109 0.00000 0.00007 103 4XY -0.00097 0.00301 0.00245 0.00000 -0.00008 104 4XZ 0.00000 0.00000 0.00000 -0.00226 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00678 0.00000 106 8 C 1S 0.00778 0.01933 0.01514 0.00000 -0.00515 107 2S 0.03714 -0.05136 0.00298 0.00000 0.00910 108 2PX 0.11071 -0.08941 0.03304 0.00000 0.00644 109 2PY -0.04416 0.06217 0.02827 0.00000 -0.00729 110 2PZ 0.00000 0.00000 0.00000 0.14643 0.00000 111 3S 0.01792 -0.03526 0.01468 0.00000 0.00770 112 3PX 0.00764 -0.01709 0.00237 0.00000 0.00270 113 3PY 0.00114 0.00527 0.00783 0.00000 0.00045 114 3PZ 0.00000 0.00000 0.00000 0.08665 0.00000 115 4XX 0.00940 -0.00198 0.00044 0.00000 0.00020 116 4YY -0.00805 0.00418 -0.00220 0.00000 -0.00027 117 4ZZ -0.00195 0.00130 0.00028 0.00000 -0.00036 118 4XY -0.00807 0.00219 0.00198 0.00000 0.00030 119 4XZ 0.00000 0.00000 0.00000 0.01309 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00120 0.00000 121 9 O 1S 0.03047 -0.00276 0.00632 0.00000 -0.00080 122 2S -0.06683 0.00571 -0.01480 0.00000 0.00128 123 2PX -0.07381 0.02045 -0.00796 0.00000 0.00498 124 2PY 0.05757 -0.02307 -0.03261 0.00000 0.00382 125 2PZ 0.00000 0.00000 0.00000 -0.10363 0.00000 126 3S -0.09134 0.02380 -0.00426 0.00000 0.00043 127 3PX -0.04306 0.01236 -0.00180 0.00000 0.00289 128 3PY 0.04385 -0.01684 -0.02038 0.00000 0.00262 129 3PZ 0.00000 0.00000 0.00000 -0.09654 0.00000 130 4XX 0.00193 -0.00404 -0.00028 0.00000 0.00019 131 4YY 0.00269 0.00004 -0.00237 0.00000 0.00007 132 4ZZ -0.00082 0.00060 0.00116 0.00000 -0.00014 133 4XY -0.00477 0.00085 -0.00002 0.00000 0.00040 134 4XZ 0.00000 0.00000 0.00000 0.00431 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00303 0.00000 136 10 H 1S 0.03969 -0.01994 -0.00822 0.00000 -0.00065 137 2S 0.02710 -0.01773 -0.00110 0.00000 0.00044 138 11 H 1S 0.10823 0.02934 -0.10121 0.00000 -0.00740 139 2S 0.03053 0.02693 -0.06861 0.00000 -0.00691 140 12 H 1S -0.05095 -0.01863 -0.00183 0.00000 0.00832 141 2S -0.03125 -0.02102 -0.00271 0.00000 0.00636 142 13 C 1S -0.00008 -0.00213 -0.00039 0.00000 -0.00009 143 2S 0.00915 0.00461 0.00543 0.00000 0.00021 144 2PX -0.03322 -0.02681 -0.00570 0.00000 -0.00057 145 2PY -0.02227 -0.01640 -0.01361 0.00000 -0.00050 146 2PZ 0.00000 0.00000 0.00000 -0.02163 0.00000 147 3S 0.03243 0.02415 0.02185 0.00000 0.00007 148 3PX -0.02762 -0.02192 -0.01300 0.00000 -0.00021 149 3PY -0.02251 -0.01244 -0.01285 0.00000 0.00023 150 3PZ 0.00000 0.00000 0.00000 -0.02021 0.00000 151 4XX -0.00366 -0.00172 -0.00084 0.00000 0.00014 152 4YY 0.00314 0.00144 0.00042 0.00000 -0.00018 153 4ZZ 0.00008 0.00027 -0.00013 0.00000 -0.00001 154 4XY -0.00573 -0.00311 -0.00239 0.00000 0.00006 155 4XZ 0.00000 0.00000 0.00000 0.00289 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00060 0.00000 157 14 O 1S -0.00052 -0.00646 0.00050 0.00000 0.00007 158 2S -0.00289 0.01146 -0.00228 0.00000 -0.00025 159 2PX -0.00263 0.01234 -0.01230 0.00000 0.00006 160 2PY -0.10810 -0.06263 -0.03910 0.00000 0.00094 161 2PZ 0.00000 0.00000 0.00000 0.01259 0.00000 162 3S 0.01449 0.02887 0.00008 0.00000 0.00001 163 3PX -0.00676 0.00403 -0.00813 0.00000 -0.00004 164 3PY -0.07190 -0.04073 -0.02552 0.00000 0.00076 165 3PZ 0.00000 0.00000 0.00000 0.01677 0.00000 166 4XX 0.00044 -0.00067 0.00084 0.00000 -0.00004 167 4YY -0.00225 -0.00154 -0.00090 0.00000 0.00000 168 4ZZ -0.00036 -0.00020 -0.00024 0.00000 -0.00002 169 4XY 0.00482 0.00303 0.00178 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 -0.00020 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 172 15 H 1S 0.01195 0.00482 0.00024 0.00000 -0.00064 173 2S 0.02266 0.00818 0.00238 0.00000 -0.00134 174 16 H 1S 0.02074 0.00041 0.00852 0.00000 -0.00065 175 2S 0.01502 0.00323 0.00839 0.00000 -0.00168 176 17 H 1S 0.01689 -0.00745 0.00305 0.00000 0.00010 177 2S 0.01702 -0.00845 0.00260 0.00000 0.00017 178 18 H 1S -0.00680 0.00154 -0.00136 0.00578 0.00014 179 2S -0.00692 0.00134 -0.00020 -0.00199 0.00015 180 19 H 1S -0.00680 0.00154 -0.00136 -0.00578 0.00014 181 2S -0.00692 0.00134 -0.00020 0.00199 0.00015 101 102 103 104 105 101 4YY 0.00164 102 4ZZ -0.00016 0.00070 103 4XY -0.00006 0.00004 0.00075 104 4XZ 0.00000 0.00000 0.00000 0.00065 105 4YZ 0.00000 0.00000 0.00000 0.00004 0.00035 106 8 C 1S 0.00213 0.00167 0.00321 0.00000 0.00000 107 2S -0.00538 -0.00440 -0.00720 0.00000 0.00000 108 2PX -0.00765 -0.00632 -0.00781 0.00000 0.00000 109 2PY 0.00792 0.00183 -0.00474 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.01237 0.00474 111 3S -0.00666 -0.00259 -0.00539 0.00000 0.00000 112 3PX -0.00304 -0.00164 -0.00077 0.00000 0.00000 113 3PY -0.00066 -0.00035 0.00089 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00787 0.00250 115 4XX -0.00030 -0.00031 0.00034 0.00000 0.00000 116 4YY 0.00053 0.00024 -0.00009 0.00000 0.00000 117 4ZZ 0.00017 0.00024 0.00013 0.00000 0.00000 118 4XY -0.00052 0.00024 0.00081 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00049 120 4YZ 0.00000 0.00000 0.00000 -0.00037 0.00002 121 9 O 1S 0.00016 -0.00043 -0.00101 0.00000 0.00000 122 2S -0.00041 0.00102 0.00219 0.00000 0.00000 123 2PX -0.00242 0.00073 0.00488 0.00000 0.00000 124 2PY -0.00431 0.00014 0.00494 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00131 -0.00286 126 3S 0.00015 0.00097 0.00399 0.00000 0.00000 127 3PX -0.00169 0.00038 0.00338 0.00000 0.00000 128 3PY -0.00318 -0.00019 0.00354 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00057 -0.00273 130 4XX -0.00024 -0.00011 -0.00035 0.00000 0.00000 131 4YY -0.00003 0.00009 0.00023 0.00000 0.00000 132 4ZZ 0.00008 0.00005 -0.00011 0.00000 0.00000 133 4XY -0.00018 -0.00001 0.00015 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00026 0.00013 135 4YZ 0.00000 0.00000 0.00000 -0.00030 -0.00008 136 10 H 1S -0.00046 -0.00035 -0.00084 0.00000 0.00000 137 2S -0.00101 -0.00070 -0.00116 0.00000 0.00000 138 11 H 1S 0.01473 -0.00438 -0.00390 0.00000 0.00000 139 2S 0.01187 -0.00088 -0.00314 0.00000 0.00000 140 12 H 1S -0.00712 0.00068 -0.00025 0.00000 0.00000 141 2S -0.00606 0.00080 -0.00203 0.00000 0.00000 142 13 C 1S 0.00060 -0.00007 0.00002 0.00000 0.00000 143 2S -0.00128 -0.00001 0.00004 0.00000 0.00000 144 2PX 0.00194 -0.00009 -0.00010 0.00000 0.00000 145 2PY 0.00234 -0.00007 0.00039 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00129 -0.00027 147 3S -0.00134 -0.00074 0.00118 0.00000 0.00000 148 3PX 0.00082 0.00046 -0.00084 0.00000 0.00000 149 3PY 0.00021 0.00030 -0.00005 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00083 -0.00053 151 4XX -0.00027 0.00002 -0.00007 0.00000 0.00000 152 4YY 0.00037 -0.00001 0.00005 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 154 4XY -0.00021 0.00009 -0.00011 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 -0.00055 -0.00016 156 4YZ 0.00000 0.00000 0.00000 -0.00022 -0.00008 157 14 O 1S 0.00002 0.00009 -0.00007 0.00000 0.00000 158 2S 0.00006 -0.00015 0.00005 0.00000 0.00000 159 2PX -0.00038 0.00032 -0.00003 0.00000 0.00000 160 2PY -0.00208 0.00113 -0.00123 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 -0.00453 -0.00157 162 3S -0.00045 -0.00028 0.00052 0.00000 0.00000 163 3PX -0.00017 0.00021 -0.00011 0.00000 0.00000 164 3PY -0.00179 0.00079 -0.00090 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 -0.00379 -0.00106 166 4XX 0.00004 -0.00001 -0.00001 0.00000 0.00000 167 4YY 0.00003 0.00002 -0.00004 0.00000 0.00000 168 4ZZ 0.00003 0.00000 -0.00001 0.00000 0.00000 169 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00018 0.00008 171 4YZ 0.00000 0.00000 0.00000 -0.00008 -0.00003 172 15 H 1S 0.00165 -0.00020 0.00044 0.00000 0.00000 173 2S 0.00315 -0.00029 0.00032 0.00000 0.00000 174 16 H 1S 0.00111 -0.00002 -0.00016 0.00000 0.00000 175 2S 0.00283 -0.00004 -0.00038 0.00000 0.00000 176 17 H 1S -0.00029 0.00000 0.00037 0.00000 0.00000 177 2S -0.00043 -0.00003 0.00045 0.00000 0.00000 178 18 H 1S -0.00006 -0.00005 -0.00003 -0.00069 -0.00001 179 2S -0.00006 -0.00006 -0.00001 -0.00201 -0.00029 180 19 H 1S -0.00006 -0.00005 -0.00003 0.00069 0.00001 181 2S -0.00006 -0.00006 -0.00001 0.00201 0.00029 106 107 108 109 110 106 8 C 1S 2.05481 107 2S -0.07705 0.33119 108 2PX -0.01568 0.03572 0.40106 109 2PY -0.00990 0.02028 -0.05124 0.39581 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.33944 111 3S -0.15472 0.23625 0.03930 0.03818 0.00000 112 3PX -0.02463 0.01212 0.07812 -0.04727 0.00000 113 3PY -0.04602 0.05494 -0.05019 0.02898 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.20386 115 4XX -0.01359 0.00038 0.00263 -0.01109 0.00000 116 4YY -0.01337 -0.00025 -0.01063 0.00824 0.00000 117 4ZZ -0.00688 -0.01472 0.00232 0.00161 0.00000 118 4XY 0.00074 -0.00029 -0.01440 -0.01448 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00345 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00361 121 9 O 1S 0.00844 -0.00858 0.03218 0.02719 0.00000 122 2S -0.01095 0.01061 -0.06787 -0.06257 0.00000 123 2PX -0.05515 0.11173 -0.18445 -0.17760 0.00000 124 2PY -0.05533 0.11033 -0.18641 -0.16898 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.09450 126 3S -0.01828 -0.01145 -0.08263 -0.04988 0.00000 127 3PX -0.03378 0.05827 -0.10657 -0.10873 0.00000 128 3PY -0.03651 0.06484 -0.11149 -0.12170 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.03076 130 4XX 0.00065 -0.00123 0.01461 -0.00292 0.00000 131 4YY -0.00315 0.00731 -0.01596 -0.00372 0.00000 132 4ZZ 0.00506 -0.00616 0.00626 0.00349 0.00000 133 4XY -0.00666 0.01099 -0.00959 -0.00845 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00660 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.01065 136 10 H 1S 0.00994 -0.02308 0.04227 0.01330 0.00000 137 2S 0.00678 -0.01413 0.06147 -0.00790 0.00000 138 11 H 1S 0.01149 -0.02514 -0.04479 0.02143 0.00000 139 2S 0.02037 -0.03408 -0.06324 0.06210 0.00000 140 12 H 1S -0.00883 0.02085 0.03059 -0.01161 0.00000 141 2S -0.01202 0.02443 0.04783 -0.01773 0.00000 142 13 C 1S -0.00004 0.00046 -0.00107 -0.00014 0.00000 143 2S 0.00019 -0.00103 0.00199 -0.00043 0.00000 144 2PX 0.00025 -0.00023 -0.00442 -0.00149 0.00000 145 2PY 0.00140 -0.00336 -0.00258 -0.00606 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02675 147 3S 0.00717 -0.00910 0.01458 0.00837 0.00000 148 3PX -0.00195 0.00261 0.00854 -0.00762 0.00000 149 3PY -0.00157 0.00091 -0.01342 -0.00541 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02240 151 4XX -0.00010 0.00037 0.00078 -0.00002 0.00000 152 4YY 0.00028 -0.00040 -0.00024 0.00015 0.00000 153 4ZZ 0.00008 -0.00019 -0.00030 -0.00018 0.00000 154 4XY -0.00028 0.00053 0.00056 0.00028 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00772 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00283 157 14 O 1S -0.00012 0.00036 0.00101 -0.00024 0.00000 158 2S 0.00041 -0.00102 -0.00023 0.00028 0.00000 159 2PX -0.00050 0.00059 0.00149 0.00091 0.00000 160 2PY -0.00382 0.00675 0.00613 0.00051 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.06024 162 3S -0.00011 -0.00087 -0.01545 0.00313 0.00000 163 3PX -0.00008 0.00022 0.00489 0.00051 0.00000 164 3PY -0.00286 0.00550 0.00571 0.00239 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.05402 166 4XX 0.00007 -0.00013 0.00026 -0.00003 0.00000 167 4YY 0.00000 0.00012 0.00110 -0.00010 0.00000 168 4ZZ 0.00007 -0.00008 0.00062 -0.00004 0.00000 169 4XY 0.00011 -0.00017 -0.00013 0.00004 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00225 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00094 172 15 H 1S 0.00144 -0.00319 -0.00191 -0.00189 0.00000 173 2S 0.00190 -0.00324 -0.00044 -0.00005 0.00000 174 16 H 1S -0.00751 0.01743 -0.00706 0.02779 0.00000 175 2S -0.01345 0.02480 -0.01875 0.04700 0.00000 176 17 H 1S 0.00186 -0.00397 0.00283 -0.00942 0.00000 177 2S 0.00374 -0.00691 0.00861 -0.01757 0.00000 178 18 H 1S 0.00003 -0.00070 0.00046 -0.00014 0.00946 179 2S 0.00126 -0.00291 0.00313 -0.00201 0.02778 180 19 H 1S 0.00003 -0.00070 0.00046 -0.00014 -0.00946 181 2S 0.00126 -0.00291 0.00313 -0.00201 -0.02778 111 112 113 114 115 111 3S 0.20382 112 3PX 0.00584 0.04149 113 3PY 0.04879 -0.00661 0.03897 114 3PZ 0.00000 0.00000 0.00000 0.12425 115 4XX 0.00133 0.00160 0.00377 0.00000 0.00172 116 4YY -0.00177 -0.00177 -0.00208 0.00000 -0.00131 117 4ZZ -0.00889 -0.00066 -0.00296 0.00000 -0.00009 118 4XY -0.00201 0.00181 0.00233 0.00000 0.00033 119 4XZ 0.00000 0.00000 0.00000 0.00252 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00271 0.00000 121 9 O 1S 0.01633 -0.01804 -0.00071 0.00000 -0.00146 122 2S -0.04079 0.04020 0.00604 0.00000 0.00260 123 2PX 0.05568 -0.02066 -0.01009 0.00000 -0.01131 124 2PY 0.09213 -0.01865 0.10472 0.00000 0.02399 125 2PZ 0.00000 0.00000 0.00000 0.04079 0.00000 126 3S -0.06134 0.04944 0.00314 0.00000 0.00009 127 3PX 0.02465 -0.00690 -0.00340 0.00000 -0.00557 128 3PY 0.05571 -0.00746 0.06868 0.00000 0.01673 129 3PZ 0.00000 0.00000 0.00000 0.00591 0.00000 130 4XX -0.00175 0.00407 -0.00225 0.00000 0.00032 131 4YY 0.00586 -0.00312 0.00701 0.00000 0.00127 132 4ZZ -0.00390 -0.00040 -0.00391 0.00000 -0.00073 133 4XY 0.00687 -0.00142 -0.00068 0.00000 -0.00099 134 4XZ 0.00000 0.00000 0.00000 0.00415 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00558 0.00000 136 10 H 1S -0.01593 0.01889 0.02760 0.00000 0.01209 137 2S -0.01155 0.01685 0.00033 0.00000 0.00433 138 11 H 1S -0.04247 -0.01677 -0.01851 0.00000 -0.00210 139 2S -0.04403 -0.02386 -0.01709 0.00000 -0.00524 140 12 H 1S 0.03811 0.01740 -0.01422 0.00000 -0.00198 141 2S 0.03351 0.01519 -0.01753 0.00000 -0.00131 142 13 C 1S -0.00504 -0.00466 -0.00435 0.00000 -0.00011 143 2S 0.00540 0.00497 0.00702 0.00000 0.00032 144 2PX -0.02227 0.00515 0.00170 0.00000 -0.00093 145 2PY -0.00492 -0.01174 -0.00134 0.00000 -0.00048 146 2PZ 0.00000 0.00000 0.00000 -0.01449 0.00000 147 3S 0.00332 0.00930 0.00366 0.00000 0.00055 148 3PX -0.00504 0.00330 -0.00098 0.00000 -0.00096 149 3PY 0.00031 -0.00493 0.00507 0.00000 0.00004 150 3PZ 0.00000 0.00000 0.00000 -0.01239 0.00000 151 4XX 0.00062 0.00101 0.00090 0.00000 0.00001 152 4YY -0.00063 -0.00132 -0.00140 0.00000 -0.00007 153 4ZZ -0.00005 -0.00016 -0.00004 0.00000 0.00001 154 4XY 0.00150 0.00078 0.00216 0.00000 -0.00003 155 4XZ 0.00000 0.00000 0.00000 0.00567 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00194 0.00000 157 14 O 1S -0.00025 -0.00360 0.00323 0.00000 -0.00010 158 2S -0.00025 0.00973 -0.00631 0.00000 0.00007 159 2PX 0.01871 -0.00401 -0.00255 0.00000 0.00026 160 2PY 0.01208 0.01396 0.03501 0.00000 -0.00097 161 2PZ 0.00000 0.00000 0.00000 0.04696 0.00000 162 3S 0.00810 0.00079 -0.00786 0.00000 0.00105 163 3PX 0.00964 0.00123 -0.00076 0.00000 -0.00007 164 3PY 0.01089 0.01061 0.02452 0.00000 -0.00061 165 3PZ 0.00000 0.00000 0.00000 0.04054 0.00000 166 4XX -0.00129 0.00056 0.00020 0.00000 -0.00003 167 4YY 0.00011 0.00026 0.00026 0.00000 -0.00007 168 4ZZ -0.00008 0.00015 -0.00011 0.00000 -0.00002 169 4XY -0.00010 -0.00034 -0.00145 0.00000 0.00005 170 4XZ 0.00000 0.00000 0.00000 -0.00192 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00074 0.00000 172 15 H 1S -0.00137 -0.00905 -0.00488 0.00000 -0.00012 173 2S -0.00717 -0.01233 -0.01295 0.00000 -0.00051 174 16 H 1S 0.02681 -0.02128 0.00940 0.00000 0.00001 175 2S 0.02505 -0.02196 0.01032 0.00000 -0.00069 176 17 H 1S -0.00586 -0.01313 -0.00312 0.00000 0.00083 177 2S -0.00631 -0.00992 -0.00428 0.00000 0.00112 178 18 H 1S -0.00707 0.00934 -0.00157 0.00817 -0.00048 179 2S -0.01108 0.00954 -0.00426 0.02111 -0.00076 180 19 H 1S -0.00707 0.00934 -0.00157 -0.00817 -0.00048 181 2S -0.01108 0.00954 -0.00426 -0.02111 -0.00076 116 117 118 119 120 116 4YY 0.00175 117 4ZZ -0.00002 0.00084 118 4XY 0.00029 -0.00040 0.00219 119 4XZ 0.00000 0.00000 0.00000 0.00176 120 4YZ 0.00000 0.00000 0.00000 0.00084 0.00145 121 9 O 1S -0.00319 0.00233 -0.00802 0.00000 0.00000 122 2S 0.00722 -0.00507 0.01729 0.00000 0.00000 123 2PX 0.01607 -0.00778 0.01890 0.00000 0.00000 124 2PY -0.01888 -0.00772 0.00991 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.03132 -0.02644 126 3S 0.01135 -0.00491 0.02143 0.00000 0.00000 127 3PX 0.00849 -0.00444 0.01184 0.00000 0.00000 128 3PY -0.01353 -0.00474 0.00656 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.02442 -0.02072 130 4XX -0.00036 0.00010 -0.00028 0.00000 0.00000 131 4YY -0.00097 -0.00047 0.00036 0.00000 0.00000 132 4ZZ 0.00035 0.00044 -0.00055 0.00000 0.00000 133 4XY 0.00119 -0.00059 0.00099 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00035 0.00025 135 4YZ 0.00000 0.00000 0.00000 -0.00154 -0.00123 136 10 H 1S -0.01131 0.00073 -0.00297 0.00000 0.00000 137 2S -0.00591 0.00116 -0.00340 0.00000 0.00000 138 11 H 1S 0.00446 0.00066 -0.00797 0.00000 0.00000 139 2S 0.00623 0.00148 -0.00605 0.00000 0.00000 140 12 H 1S -0.00006 0.00019 -0.00170 0.00000 0.00000 141 2S -0.00069 0.00005 -0.00229 0.00000 0.00000 142 13 C 1S -0.00012 0.00003 -0.00051 0.00000 0.00000 143 2S 0.00031 -0.00003 0.00107 0.00000 0.00000 144 2PX -0.00043 0.00002 -0.00120 0.00000 0.00000 145 2PY 0.00024 -0.00012 -0.00074 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 -0.00136 -0.00126 147 3S 0.00060 0.00001 0.00250 0.00000 0.00000 148 3PX 0.00021 0.00012 -0.00119 0.00000 0.00000 149 3PY -0.00014 -0.00013 -0.00035 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 -0.00143 -0.00097 151 4XX -0.00009 0.00000 -0.00007 0.00000 0.00000 152 4YY 0.00011 0.00001 -0.00001 0.00000 0.00000 153 4ZZ 0.00001 0.00000 0.00003 0.00000 0.00000 154 4XY -0.00002 0.00001 -0.00008 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00024 0.00021 156 4YZ 0.00000 0.00000 0.00000 0.00004 0.00013 157 14 O 1S 0.00013 0.00001 -0.00001 0.00000 0.00000 158 2S -0.00024 -0.00002 -0.00003 0.00000 0.00000 159 2PX 0.00029 -0.00003 0.00002 0.00000 0.00000 160 2PY -0.00041 -0.00002 -0.00142 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00155 0.00187 162 3S -0.00066 -0.00015 0.00032 0.00000 0.00000 163 3PX 0.00027 0.00001 0.00000 0.00000 0.00000 164 3PY -0.00032 0.00000 -0.00093 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00169 0.00171 166 4XX 0.00001 0.00001 0.00002 0.00000 0.00000 167 4YY 0.00003 0.00001 -0.00006 0.00000 0.00000 168 4ZZ 0.00002 0.00000 -0.00001 0.00000 0.00000 169 4XY 0.00002 0.00000 0.00008 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00004 171 4YZ 0.00000 0.00000 0.00000 0.00001 0.00004 172 15 H 1S 0.00052 -0.00006 0.00014 0.00000 0.00000 173 2S 0.00067 0.00005 -0.00049 0.00000 0.00000 174 16 H 1S -0.00151 0.00016 -0.00227 0.00000 0.00000 175 2S -0.00086 -0.00017 -0.00251 0.00000 0.00000 176 17 H 1S -0.00003 0.00004 -0.00118 0.00000 0.00000 177 2S -0.00044 0.00021 -0.00102 0.00000 0.00000 178 18 H 1S 0.00003 -0.00012 0.00019 0.00072 -0.00043 179 2S 0.00031 -0.00002 0.00038 0.00049 0.00132 180 19 H 1S 0.00003 -0.00012 0.00019 -0.00072 0.00043 181 2S 0.00031 -0.00002 0.00038 -0.00049 -0.00132 121 122 123 124 125 121 9 O 1S 2.07723 122 2S -0.17884 0.49813 123 2PX -0.00246 0.00220 0.54384 124 2PY 0.04117 -0.09758 -0.03429 0.67175 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.79177 126 3S -0.24043 0.56596 0.04012 -0.18155 0.00000 127 3PX -0.00136 0.00303 0.30541 -0.00345 0.00000 128 3PY 0.02938 -0.07505 -0.03280 0.45400 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.59547 130 4XX -0.01817 0.01491 -0.01513 -0.00936 0.00000 131 4YY -0.00836 -0.00815 -0.00345 0.04127 0.00000 132 4ZZ -0.00753 -0.00822 0.00174 -0.01679 0.00000 133 4XY 0.00133 -0.00312 0.03735 -0.00618 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00419 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.04118 136 10 H 1S -0.03345 0.07479 -0.26441 0.16254 0.00000 137 2S 0.01118 -0.02731 -0.11061 0.05626 0.00000 138 11 H 1S 0.00516 -0.01120 -0.01969 -0.00878 0.00000 139 2S -0.00032 0.00076 -0.01173 -0.05070 0.00000 140 12 H 1S 0.00253 -0.00473 -0.01052 -0.00437 0.00000 141 2S 0.00307 -0.00577 -0.01941 -0.00529 0.00000 142 13 C 1S 0.00026 -0.00059 -0.00098 -0.00072 0.00000 143 2S -0.00065 0.00169 0.00303 0.00172 0.00000 144 2PX 0.00043 -0.00301 -0.00255 -0.00075 0.00000 145 2PY 0.00049 -0.00121 -0.00132 0.00212 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.02102 147 3S -0.00077 0.00217 -0.00145 -0.01258 0.00000 148 3PX -0.00055 0.00048 -0.00214 -0.00694 0.00000 149 3PY 0.00101 -0.00226 0.00404 0.01532 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.01872 151 4XX -0.00003 -0.00005 -0.00027 -0.00060 0.00000 152 4YY 0.00007 -0.00002 -0.00017 -0.00020 0.00000 153 4ZZ -0.00002 0.00007 0.00028 0.00022 0.00000 154 4XY 0.00006 -0.00022 -0.00032 -0.00030 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00471 156 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00159 157 14 O 1S 0.00006 -0.00006 -0.00030 -0.00033 0.00000 158 2S -0.00022 0.00013 0.00015 -0.00139 0.00000 159 2PX 0.00024 0.00075 0.00018 -0.00037 0.00000 160 2PY 0.00046 -0.00356 -0.00341 -0.00424 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03749 162 3S 0.00047 -0.00048 0.00404 0.01222 0.00000 163 3PX -0.00003 0.00059 -0.00096 -0.00382 0.00000 164 3PY 0.00047 -0.00269 -0.00315 -0.00419 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03501 166 4XX -0.00004 -0.00001 0.00001 -0.00036 0.00000 167 4YY 0.00001 -0.00008 -0.00041 -0.00092 0.00000 168 4ZZ 0.00000 0.00001 -0.00013 -0.00060 0.00000 169 4XY -0.00004 0.00021 0.00021 0.00014 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00123 171 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00053 172 15 H 1S 0.00004 0.00061 0.00045 0.00119 0.00000 173 2S -0.00012 0.00101 -0.00246 -0.00482 0.00000 174 16 H 1S 0.00140 -0.00256 -0.00582 -0.01545 0.00000 175 2S 0.00209 -0.00399 -0.00664 -0.01518 0.00000 176 17 H 1S -0.00002 0.00061 -0.00417 0.00114 0.00000 177 2S -0.00015 0.00095 -0.00523 0.00210 0.00000 178 18 H 1S 0.00045 -0.00131 0.00363 -0.00366 -0.00054 179 2S 0.00028 -0.00075 0.00739 -0.01056 -0.00790 180 19 H 1S 0.00045 -0.00131 0.00363 -0.00366 0.00054 181 2S 0.00028 -0.00075 0.00739 -0.01056 0.00790 126 127 128 129 130 126 3S 0.66659 127 3PX 0.02519 0.17446 128 3PY -0.13147 -0.00660 0.30852 129 3PZ 0.00000 0.00000 0.00000 0.45293 130 4XX 0.01571 -0.00876 -0.00606 0.00000 0.00143 131 4YY -0.01380 -0.00107 0.02757 0.00000 -0.00072 132 4ZZ -0.00725 0.00055 -0.01107 0.00000 0.00001 133 4XY -0.00063 0.02072 -0.00489 0.00000 -0.00107 134 4XZ 0.00000 0.00000 0.00000 -0.00404 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.03029 0.00000 136 10 H 1S 0.04759 -0.14274 0.11348 0.00000 0.00843 137 2S -0.04721 -0.05699 0.04277 0.00000 0.00296 138 11 H 1S -0.02535 -0.01766 -0.00852 0.00000 -0.00056 139 2S -0.00364 -0.01280 -0.03856 0.00000 -0.00102 140 12 H 1S -0.01850 -0.00985 -0.00325 0.00000 0.00194 141 2S -0.02230 -0.01494 -0.00351 0.00000 0.00270 142 13 C 1S -0.00299 -0.00150 -0.00067 0.00000 0.00010 143 2S 0.00515 0.00365 0.00152 0.00000 -0.00013 144 2PX 0.00571 -0.00067 0.00076 0.00000 -0.00029 145 2PY -0.00603 -0.00189 0.00062 0.00000 0.00029 146 2PZ 0.00000 0.00000 0.00000 0.01895 0.00000 147 3S 0.01044 0.00263 -0.00668 0.00000 -0.00009 148 3PX 0.00101 -0.00156 -0.00442 0.00000 0.00070 149 3PY -0.00476 0.00225 0.00991 0.00000 -0.00043 150 3PZ 0.00000 0.00000 0.00000 0.01685 0.00000 151 4XX 0.00086 -0.00014 -0.00020 0.00000 0.00000 152 4YY -0.00122 -0.00025 -0.00038 0.00000 0.00005 153 4ZZ -0.00001 0.00017 0.00015 0.00000 -0.00001 154 4XY 0.00046 0.00002 -0.00007 0.00000 0.00001 155 4XZ 0.00000 0.00000 0.00000 -0.00458 0.00000 156 4YZ 0.00000 0.00000 0.00000 -0.00157 0.00000 157 14 O 1S -0.00057 0.00008 -0.00054 0.00000 0.00011 158 2S 0.00276 -0.00022 0.00003 0.00000 -0.00020 159 2PX -0.00763 -0.00128 -0.00111 0.00000 0.00030 160 2PY 0.01238 0.00198 -0.00023 0.00000 -0.00004 161 2PZ 0.00000 0.00000 0.00000 -0.03674 0.00000 162 3S -0.00419 0.00046 0.00792 0.00000 -0.00082 163 3PX -0.00216 -0.00076 -0.00259 0.00000 0.00029 164 3PY 0.00838 0.00096 -0.00098 0.00000 -0.00002 165 3PZ 0.00000 0.00000 0.00000 -0.03385 0.00000 166 4XX 0.00067 0.00016 -0.00016 0.00000 -0.00001 167 4YY 0.00006 -0.00019 -0.00057 0.00000 0.00006 168 4ZZ 0.00007 -0.00005 -0.00036 0.00000 0.00003 169 4XY -0.00046 -0.00004 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00126 0.00000 171 4YZ 0.00000 0.00000 0.00000 -0.00054 0.00000 172 15 H 1S -0.00536 -0.00055 -0.00043 0.00000 0.00020 173 2S -0.00793 -0.00366 -0.00522 0.00000 0.00051 174 16 H 1S -0.01262 -0.00668 -0.01629 0.00000 -0.00004 175 2S -0.01316 -0.00635 -0.01629 0.00000 -0.00070 176 17 H 1S -0.00313 -0.00616 -0.00068 0.00000 0.00069 177 2S -0.00302 -0.00643 0.00044 0.00000 0.00092 178 18 H 1S -0.00041 0.00584 -0.00155 -0.00277 -0.00030 179 2S 0.00020 0.00849 -0.00597 -0.01145 -0.00031 180 19 H 1S -0.00041 0.00584 -0.00155 0.00277 -0.00030 181 2S 0.00020 0.00849 -0.00597 0.01145 -0.00031 131 132 133 134 135 131 4YY 0.00282 132 4ZZ -0.00095 0.00076 133 4XY -0.00044 0.00024 0.00269 134 4XZ 0.00000 0.00000 0.00000 0.00018 135 4YZ 0.00000 0.00000 0.00000 -0.00010 0.00225 136 10 H 1S 0.01006 -0.00646 -0.01984 0.00000 0.00000 137 2S 0.00335 -0.00093 -0.00788 0.00000 0.00000 138 11 H 1S 0.00134 0.00025 -0.00157 0.00000 0.00000 139 2S -0.00078 0.00123 -0.00071 0.00000 0.00000 140 12 H 1S -0.00032 0.00044 -0.00031 0.00000 0.00000 141 2S -0.00058 0.00044 -0.00089 0.00000 0.00000 142 13 C 1S 0.00011 -0.00009 0.00000 0.00000 0.00000 143 2S -0.00010 0.00017 0.00006 0.00000 0.00000 144 2PX -0.00046 -0.00064 0.00025 0.00000 0.00000 145 2PY 0.00009 -0.00025 -0.00015 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 -0.00078 0.00055 147 3S -0.00126 0.00067 -0.00034 0.00000 0.00000 148 3PX -0.00069 0.00003 0.00010 0.00000 0.00000 149 3PY 0.00113 -0.00051 0.00020 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 -0.00066 0.00055 151 4XX -0.00007 -0.00003 0.00002 0.00000 0.00000 152 4YY 0.00003 0.00005 -0.00004 0.00000 0.00000 153 4ZZ 0.00002 0.00000 0.00001 0.00000 0.00000 154 4XY -0.00003 0.00000 0.00001 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00023 -0.00007 156 4YZ 0.00000 0.00000 0.00000 0.00008 -0.00002 157 14 O 1S -0.00006 0.00004 -0.00003 0.00000 0.00000 158 2S -0.00011 -0.00007 0.00007 0.00000 0.00000 159 2PX 0.00045 0.00037 -0.00019 0.00000 0.00000 160 2PY -0.00088 -0.00044 0.00038 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00176 -0.00057 162 3S 0.00129 -0.00029 0.00007 0.00000 0.00000 163 3PX -0.00011 0.00028 -0.00012 0.00000 0.00000 164 3PY -0.00065 -0.00022 0.00022 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00158 -0.00061 166 4XX -0.00006 0.00000 0.00001 0.00000 0.00000 167 4YY -0.00008 0.00002 -0.00001 0.00000 0.00000 168 4ZZ -0.00005 0.00002 -0.00001 0.00000 0.00000 169 4XY 0.00004 0.00003 -0.00001 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00001 171 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00001 172 15 H 1S 0.00018 0.00010 -0.00018 0.00000 0.00000 173 2S -0.00008 0.00024 -0.00030 0.00000 0.00000 174 16 H 1S 0.00020 0.00045 0.00013 0.00000 0.00000 175 2S 0.00075 0.00020 0.00023 0.00000 0.00000 176 17 H 1S -0.00023 0.00003 -0.00041 0.00000 0.00000 177 2S -0.00032 0.00009 -0.00058 0.00000 0.00000 178 18 H 1S 0.00004 0.00006 0.00025 0.00047 -0.00013 179 2S -0.00029 0.00033 0.00045 0.00091 -0.00023 180 19 H 1S 0.00004 0.00006 0.00025 -0.00047 0.00013 181 2S -0.00029 0.00033 0.00045 -0.00091 0.00023 136 137 138 139 140 136 10 H 1S 0.18238 137 2S 0.06642 0.04115 138 11 H 1S 0.00435 0.00009 0.21016 139 2S -0.00950 -0.00880 0.14484 0.11800 140 12 H 1S 0.00521 0.00813 -0.02082 -0.01973 0.20890 141 2S 0.00966 0.01065 -0.01615 -0.01539 0.13710 142 13 C 1S 0.00003 -0.00048 0.00258 0.00461 0.00511 143 2S -0.00036 0.00098 -0.00577 -0.00940 -0.01252 144 2PX 0.00021 -0.00167 0.00881 0.01812 0.01491 145 2PY 0.00119 -0.00007 0.00867 0.01637 0.02181 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S -0.00192 0.00181 -0.01968 -0.02067 -0.02005 148 3PX 0.00011 0.00135 0.00761 0.01002 0.00520 149 3PY 0.00169 0.00040 0.00657 0.00574 0.01513 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX -0.00009 -0.00010 -0.00095 -0.00144 0.00136 152 4YY 0.00008 0.00008 0.00135 0.00215 -0.00112 153 4ZZ -0.00006 0.00000 -0.00004 -0.00014 -0.00027 154 4XY 0.00007 0.00039 -0.00038 -0.00129 -0.00048 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00019 0.00030 0.00009 0.00090 0.00175 158 2S -0.00063 -0.00048 -0.00006 -0.00147 -0.00483 159 2PX 0.00029 0.00244 -0.00072 -0.00744 -0.00445 160 2PY 0.00054 0.00463 -0.00394 -0.00994 0.01244 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 -0.00245 -0.00073 -0.00613 -0.00276 163 3PX 0.00004 0.00223 -0.00089 -0.00433 -0.00426 164 3PY 0.00035 0.00347 -0.00447 -0.00968 0.00672 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -0.00009 -0.00008 0.00007 0.00043 -0.00103 167 4YY 0.00001 0.00022 0.00006 0.00021 0.00052 168 4ZZ -0.00006 0.00010 0.00001 0.00004 -0.00058 169 4XY -0.00004 -0.00015 -0.00012 -0.00015 -0.00063 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00043 -0.00015 0.00541 0.00984 0.00248 173 2S 0.00015 -0.00137 0.01228 0.02035 -0.00052 174 16 H 1S -0.00282 -0.00407 0.00112 0.00668 -0.01013 175 2S -0.00273 -0.00360 0.00734 0.01755 -0.02015 176 17 H 1S 0.00052 -0.00678 -0.00188 -0.00366 -0.00101 177 2S 0.00203 -0.00499 -0.00286 -0.00525 -0.00155 178 18 H 1S 0.00007 0.00784 -0.00014 0.00009 0.00084 179 2S -0.00214 0.00869 -0.00054 0.00021 0.00017 180 19 H 1S 0.00007 0.00784 -0.00014 0.00009 0.00084 181 2S -0.00214 0.00869 -0.00054 0.00021 0.00017 141 142 143 144 145 141 2S 0.11176 142 13 C 1S 0.00712 2.05639 143 2S -0.01991 -0.08325 0.34336 144 2PX 0.00456 0.00581 -0.00539 0.41795 145 2PY 0.03721 -0.00336 -0.00370 -0.00086 0.42031 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S -0.01405 -0.13535 0.24641 -0.11500 0.05776 148 3PX -0.00821 0.04251 -0.06708 0.06526 -0.01037 149 3PY 0.00967 -0.01570 0.02866 0.02506 0.11802 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX -0.00004 -0.01424 0.00230 0.01521 -0.00898 152 4YY 0.00115 -0.01516 -0.00034 -0.01838 0.01638 153 4ZZ -0.00009 -0.00793 -0.01383 -0.00755 0.00081 154 4XY -0.00567 0.00160 -0.00254 -0.01230 -0.01230 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S -0.00723 0.01238 -0.01423 -0.04836 0.01238 158 2S 0.01301 -0.02323 0.02672 0.11304 -0.02942 159 2PX 0.00507 0.09805 -0.21546 -0.36621 0.10197 160 2PY -0.06047 -0.01978 0.05956 0.09878 0.05867 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.03135 -0.00328 -0.04021 0.00065 -0.00259 163 3PX -0.00283 0.05191 -0.10586 -0.19028 0.04981 164 3PY -0.04526 -0.00919 0.03017 0.04326 0.00349 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -0.00191 -0.00785 0.01631 0.02119 -0.01075 167 4YY -0.00073 0.00317 -0.00485 -0.00383 0.00641 168 4ZZ -0.00049 0.00345 -0.00512 -0.00495 0.00151 169 4XY 0.00199 0.00302 -0.00608 -0.00890 -0.01047 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.02167 -0.05835 0.11105 -0.06968 0.24694 173 2S 0.02829 -0.00879 0.01622 -0.04721 0.22040 174 16 H 1S -0.01878 0.00717 -0.01747 0.02379 0.00369 175 2S -0.02439 0.00297 -0.01141 0.02572 0.02326 176 17 H 1S -0.00246 0.00063 -0.00138 0.00176 0.00085 177 2S -0.00320 0.00072 -0.00135 0.00215 -0.00015 178 18 H 1S 0.00220 -0.00052 0.00096 -0.00101 -0.00012 179 2S 0.00113 -0.00052 0.00127 -0.00188 -0.00122 180 19 H 1S 0.00220 -0.00052 0.00096 -0.00101 -0.00012 181 2S 0.00113 -0.00052 0.00127 -0.00188 -0.00122 146 147 148 149 150 146 2PZ 0.26231 147 3S 0.00000 0.25946 148 3PX 0.00000 -0.08499 0.04893 149 3PY 0.00000 0.00921 0.00798 0.05453 150 3PZ 0.15191 0.00000 0.00000 0.00000 0.08843 151 4XX 0.00000 -0.00938 0.00402 0.00274 0.00000 152 4YY 0.00000 0.01201 -0.00571 -0.00053 0.00000 153 4ZZ 0.00000 -0.00660 0.00187 -0.00130 0.00000 154 4XY 0.00000 -0.00793 0.00758 0.00237 0.00000 155 4XZ 0.01705 0.00000 0.00000 0.00000 0.00991 156 4YZ -0.00656 0.00000 0.00000 0.00000 -0.00375 157 14 O 1S 0.00000 0.02915 0.00118 -0.00474 0.00000 158 2S 0.00000 -0.07735 -0.00417 0.01238 0.00000 159 2PX 0.00000 -0.09541 0.00534 0.01255 0.00000 160 2PY 0.00000 -0.08132 0.12078 0.12553 0.00000 161 2PZ 0.33564 0.00000 0.00000 0.00000 0.19444 162 3S 0.00000 -0.10204 -0.02646 0.00734 0.00000 163 3PX 0.00000 -0.05273 0.00858 0.01024 0.00000 164 3PY 0.00000 -0.06380 0.08392 0.07471 0.00000 165 3PZ 0.21404 0.00000 0.00000 0.00000 0.12387 166 4XX 0.00000 0.00801 -0.00045 -0.00195 0.00000 167 4YY 0.00000 -0.00254 0.00288 0.00245 0.00000 168 4ZZ 0.00000 -0.00243 0.00104 -0.00005 0.00000 169 4XY 0.00000 0.00056 -0.00447 -0.00776 0.00000 170 4XZ -0.02408 0.00000 0.00000 0.00000 -0.01395 171 4YZ 0.00490 0.00000 0.00000 0.00000 0.00284 172 15 H 1S 0.00000 0.15357 -0.05742 0.05652 0.00000 173 2S 0.00000 0.08889 -0.04778 0.02621 0.00000 174 16 H 1S 0.00000 -0.02501 0.00354 -0.00791 0.00000 175 2S 0.00000 -0.01379 0.00260 -0.00316 0.00000 176 17 H 1S 0.00000 -0.00059 0.00037 -0.00210 0.00000 177 2S 0.00000 -0.00091 0.00139 -0.00281 0.00000 178 18 H 1S -0.00154 -0.00165 0.00047 0.00243 -0.00061 179 2S -0.00331 0.00012 -0.00013 0.00172 -0.00199 180 19 H 1S 0.00154 -0.00165 0.00047 0.00243 0.00061 181 2S 0.00331 0.00012 -0.00013 0.00172 0.00199 151 152 153 154 155 151 4XX 0.00236 152 4YY -0.00215 0.00281 153 4ZZ -0.00044 0.00044 0.00085 154 4XY 0.00121 -0.00157 0.00053 0.00455 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00231 156 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 157 14 O 1S -0.01097 0.00506 0.00377 0.00442 0.00000 158 2S 0.02079 -0.01201 -0.00829 -0.00818 0.00000 159 2PX -0.00597 0.01237 0.01380 0.01928 0.00000 160 2PY 0.02465 -0.02692 -0.00110 0.04849 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.03283 162 3S 0.01871 -0.00698 -0.00485 -0.00988 0.00000 163 3PX -0.00147 0.00515 0.00682 0.01250 0.00000 164 3PY 0.01709 -0.01924 0.00010 0.03601 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.02256 166 4XX 0.00038 -0.00082 -0.00092 -0.00093 0.00000 167 4YY -0.00018 0.00013 0.00038 0.00097 0.00000 168 4ZZ -0.00020 0.00020 0.00031 0.00041 0.00000 169 4XY -0.00098 0.00092 0.00027 -0.00144 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00211 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 172 15 H 1S -0.01129 0.01777 -0.00317 -0.01542 0.00000 173 2S -0.01444 0.02010 -0.00045 -0.02196 0.00000 174 16 H 1S -0.00076 0.00047 -0.00037 -0.00115 0.00000 175 2S -0.00269 0.00304 -0.00048 -0.00346 0.00000 176 17 H 1S 0.00004 0.00005 -0.00003 -0.00010 0.00000 177 2S -0.00013 0.00016 -0.00001 -0.00008 0.00000 178 18 H 1S -0.00007 -0.00007 -0.00001 0.00004 0.00025 179 2S -0.00009 -0.00005 0.00004 0.00017 0.00032 180 19 H 1S -0.00007 -0.00007 -0.00001 0.00004 -0.00025 181 2S -0.00009 -0.00005 0.00004 0.00017 -0.00032 156 157 158 159 160 156 4YZ 0.00025 157 14 O 1S 0.00000 2.08130 158 2S 0.00000 -0.18582 0.50852 159 2PX 0.00000 -0.04136 0.08415 0.62017 160 2PY 0.00000 0.00942 -0.00938 0.04560 0.81300 161 2PZ -0.00548 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 -0.24509 0.57122 0.26249 -0.10282 163 3PX 0.00000 -0.03184 0.06829 0.33822 0.06138 164 3PY 0.00000 0.00813 -0.01050 0.05448 0.55730 165 3PZ -0.00308 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 -0.00794 -0.00608 -0.03982 -0.00174 167 4YY 0.00000 -0.00780 -0.00785 0.00880 0.01296 168 4ZZ 0.00000 -0.01040 -0.00266 0.00882 0.00186 169 4XY 0.00000 -0.00012 -0.00053 0.00343 -0.03417 170 4XZ 0.00046 0.00000 0.00000 0.00000 0.00000 171 4YZ -0.00008 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00794 -0.02390 0.02018 -0.09694 173 2S 0.00000 0.00460 -0.01591 0.03629 -0.22152 174 16 H 1S 0.00000 -0.00121 0.00211 -0.00962 -0.00067 175 2S 0.00000 -0.00207 0.00433 -0.01203 -0.02251 176 17 H 1S 0.00000 -0.00006 0.00016 -0.00094 -0.00049 177 2S 0.00000 0.00015 -0.00021 -0.00117 -0.00005 178 18 H 1S 0.00012 -0.00003 -0.00003 0.00034 0.00002 179 2S 0.00038 0.00013 -0.00034 0.00122 0.00122 180 19 H 1S -0.00012 -0.00003 -0.00003 0.00034 0.00002 181 2S -0.00038 0.00013 -0.00034 0.00122 0.00122 161 162 163 164 165 161 2PZ 0.53130 162 3S 0.00000 0.71278 163 3PX 0.00000 0.15952 0.18822 164 3PY 0.00000 -0.06876 0.05496 0.38731 165 3PZ 0.35385 0.00000 0.00000 0.00000 0.23750 166 4XX 0.00000 -0.01812 -0.02142 -0.00222 0.00000 167 4YY 0.00000 -0.00791 0.00500 0.00893 0.00000 168 4ZZ 0.00000 -0.00071 0.00475 0.00166 0.00000 169 4XY 0.00000 0.00474 0.00035 -0.02227 0.00000 170 4XZ -0.03588 0.00000 0.00000 0.00000 -0.02363 171 4YZ 0.00785 0.00000 0.00000 0.00000 0.00524 172 15 H 1S 0.00000 -0.00484 0.00467 -0.08993 0.00000 173 2S 0.00000 0.01959 0.00761 -0.17294 0.00000 174 16 H 1S 0.00000 0.00525 -0.00735 0.00026 0.00000 175 2S 0.00000 0.00398 -0.00793 -0.01780 0.00000 176 17 H 1S 0.00000 -0.00004 -0.00064 -0.00030 0.00000 177 2S 0.00000 -0.00158 -0.00049 0.00010 0.00000 178 18 H 1S 0.00263 0.00067 -0.00008 -0.00028 0.00218 179 2S 0.00407 0.00003 0.00074 0.00086 0.00349 180 19 H 1S -0.00263 0.00067 -0.00008 -0.00028 -0.00218 181 2S -0.00407 0.00003 0.00074 0.00086 -0.00349 166 167 168 169 170 166 4XX 0.00272 167 4YY -0.00052 0.00061 168 4ZZ -0.00050 0.00030 0.00025 169 4XY -0.00018 -0.00052 0.00002 0.00170 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00246 171 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00053 172 15 H 1S -0.00275 0.00056 -0.00058 -0.00160 0.00000 173 2S -0.00437 -0.00043 0.00010 0.00449 0.00000 174 16 H 1S 0.00030 -0.00039 -0.00070 -0.00040 0.00000 175 2S 0.00058 -0.00031 -0.00052 0.00002 0.00000 176 17 H 1S 0.00001 0.00000 -0.00005 -0.00003 0.00000 177 2S 0.00009 0.00005 -0.00003 -0.00004 0.00000 178 18 H 1S 0.00002 -0.00007 -0.00002 0.00003 -0.00005 179 2S -0.00002 -0.00002 0.00002 0.00001 -0.00002 180 19 H 1S 0.00002 -0.00007 -0.00002 0.00003 0.00005 181 2S -0.00002 -0.00002 0.00002 0.00001 0.00002 171 172 173 174 175 171 4YZ 0.00012 172 15 H 1S 0.00000 0.21865 173 2S 0.00000 0.18890 0.20705 174 16 H 1S 0.00000 -0.00194 0.01464 0.20969 175 2S 0.00000 0.01732 0.03452 0.14955 0.12778 176 17 H 1S 0.00000 0.00005 0.00258 0.00491 -0.00790 177 2S 0.00000 -0.00029 0.00274 0.01310 -0.00174 178 18 H 1S 0.00005 0.00009 -0.00212 -0.00775 0.00511 179 2S 0.00011 -0.00040 -0.00253 -0.00453 0.00442 180 19 H 1S -0.00005 0.00009 -0.00212 -0.00775 0.00511 181 2S -0.00011 -0.00040 -0.00253 -0.00453 0.00442 176 177 178 179 180 176 17 H 1S 0.21223 177 2S 0.13976 0.10021 178 18 H 1S -0.02495 -0.03762 0.21188 179 2S -0.04247 -0.03796 0.15690 0.14022 180 19 H 1S -0.02495 -0.03762 -0.03034 -0.05683 0.21188 181 2S -0.04247 -0.03796 -0.05683 -0.06890 0.15690 181 181 2S 0.14022 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05243 2 2S -0.01476 0.29680 3 2PX 0.00000 0.00000 0.41989 4 2PY 0.00000 0.00000 0.00000 0.30847 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42911 6 3S -0.02920 0.21288 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11704 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05820 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10932 10 4XX -0.00122 0.00223 0.00000 0.00000 0.00000 11 4YY -0.00102 -0.00027 0.00000 0.00000 0.00000 12 4ZZ -0.00122 0.00152 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 O 1S 0.00000 -0.00004 -0.00008 -0.00069 0.00000 17 2S -0.00002 0.00091 0.00156 0.01348 0.00000 18 2PX -0.00002 0.00078 -0.00052 0.00432 0.00000 19 2PY -0.00029 0.01532 0.00633 0.05565 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 21 3S 0.00051 -0.00956 0.00354 0.01796 0.00000 22 3PX 0.00000 0.00000 -0.00470 0.00080 0.00000 23 3PY -0.00365 0.03272 0.00779 0.05665 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00549 25 4XX 0.00000 -0.00020 0.00006 -0.00033 0.00000 26 4YY -0.00027 0.00344 0.00115 0.00380 0.00000 27 4ZZ 0.00000 -0.00018 -0.00003 -0.00048 0.00000 28 4XY -0.00001 0.00006 0.00093 -0.00036 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00006 -0.00025 -0.00015 0.00000 33 2PX 0.00000 -0.00014 -0.00043 -0.00059 0.00000 34 2PY 0.00000 -0.00019 -0.00031 -0.00026 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 36 3S 0.00005 -0.00107 -0.00338 0.00006 0.00000 37 3PX 0.00006 -0.00004 0.00027 -0.00546 0.00000 38 3PY 0.00023 -0.00141 -0.00284 0.00104 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00115 40 4XX 0.00000 -0.00003 0.00000 -0.00011 0.00000 41 4YY 0.00000 0.00001 0.00003 0.00005 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00008 0.00013 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00002 0.00000 0.00000 48 2PX 0.00000 -0.00003 -0.00006 -0.00001 0.00000 49 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 -0.00046 -0.00012 -0.00036 0.00000 52 3PX -0.00003 0.00042 0.00046 -0.00023 0.00000 53 3PY 0.00001 -0.00009 -0.00075 -0.00040 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00001 0.00000 0.00001 0.00000 68 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00003 0.00004 0.00014 0.00000 112 3PX 0.00000 0.00003 -0.00005 0.00016 0.00000 113 3PY 0.00000 0.00007 0.00007 0.00020 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00002 0.00000 -0.00018 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 175 2S 0.00000 0.00003 0.00067 0.00000 0.00000 176 17 H 1S -0.00182 0.03057 0.09992 0.00000 0.00000 177 2S -0.00119 0.01655 0.05218 0.00000 0.00000 178 18 H 1S -0.00174 0.02848 0.01178 0.01947 0.06661 179 2S -0.00080 0.01186 0.00683 0.00992 0.04008 180 19 H 1S -0.00174 0.02848 0.01178 0.01947 0.06661 181 2S -0.00080 0.01186 0.00683 0.00992 0.04008 6 7 8 9 10 6 3S 0.25406 7 3PX 0.00000 0.10261 8 3PY 0.00000 0.00000 0.03778 9 3PZ 0.00000 0.00000 0.00000 0.08971 10 4XX 0.00307 0.00000 0.00000 0.00000 0.00204 11 4YY -0.00355 0.00000 0.00000 0.00000 -0.00038 12 4ZZ 0.00364 0.00000 0.00000 0.00000 -0.00018 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 O 1S 0.00090 -0.00003 -0.00016 0.00000 0.00001 17 2S -0.01271 0.00043 0.00188 0.00000 -0.00029 18 2PX -0.00014 -0.00200 0.00159 0.00000 0.00017 19 2PY 0.00812 0.00221 0.01009 0.00000 -0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00390 0.00000 21 3S -0.04957 0.00123 -0.00275 0.00000 -0.00202 22 3PX -0.00120 -0.00923 0.00066 0.00000 -0.00045 23 3PY 0.01586 0.00292 0.00933 0.00000 0.00027 24 3PZ 0.00000 0.00000 0.00000 0.00581 0.00000 25 4XX -0.00023 -0.00040 -0.00010 0.00000 0.00005 26 4YY 0.00299 0.00059 0.00107 0.00000 -0.00008 27 4ZZ -0.00008 0.00005 -0.00021 0.00000 0.00000 28 4XY 0.00002 0.00060 -0.00001 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00079 0.00000 31 3 C 1S 0.00001 0.00018 0.00000 0.00000 0.00000 32 2S -0.00011 -0.00235 -0.00007 0.00000 0.00003 33 2PX -0.00054 -0.00175 -0.00204 0.00000 0.00009 34 2PY -0.00165 -0.00104 -0.00105 0.00000 0.00005 35 2PZ 0.00000 0.00000 0.00000 -0.00173 0.00000 36 3S -0.00094 -0.00815 0.00237 0.00000 0.00032 37 3PX 0.00356 0.00106 -0.00453 0.00000 0.00000 38 3PY -0.00337 -0.00464 0.00046 0.00000 0.00048 39 3PZ 0.00000 0.00000 0.00000 -0.00565 0.00000 40 4XX -0.00026 -0.00009 -0.00055 0.00000 0.00000 41 4YY 0.00013 0.00028 0.00027 0.00000 0.00000 42 4ZZ 0.00003 0.00005 0.00003 0.00000 0.00000 43 4XY 0.00006 0.00010 0.00013 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 46 4 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 47 2S -0.00023 -0.00017 0.00004 0.00000 0.00000 48 2PX -0.00060 0.00020 0.00009 0.00000 0.00000 49 2PY -0.00002 0.00015 -0.00014 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00042 0.00000 51 3S -0.00078 0.00159 -0.00065 0.00000 -0.00009 52 3PX 0.00046 0.00273 -0.00029 0.00000 -0.00004 53 3PY -0.00050 -0.00137 -0.00136 0.00000 0.00010 54 3PZ 0.00000 0.00000 0.00000 -0.00175 0.00000 55 4XX -0.00001 -0.00005 -0.00003 0.00000 0.00000 56 4YY 0.00000 0.00004 0.00001 0.00000 0.00000 57 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00004 -0.00004 0.00001 0.00000 0.00000 67 3PX 0.00011 -0.00010 0.00003 0.00000 0.00000 68 3PY 0.00002 0.00006 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00001 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 83 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 97 3PX -0.00001 -0.00003 -0.00004 0.00000 0.00000 98 3PY -0.00001 -0.00003 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00002 0.00001 0.00007 0.00000 0.00000 108 2PX 0.00003 0.00001 0.00009 0.00000 0.00000 109 2PY 0.00008 0.00006 0.00023 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 111 3S 0.00023 0.00024 0.00084 0.00000 0.00000 112 3PX 0.00009 -0.00027 0.00062 0.00000 0.00001 113 3PY 0.00041 0.00032 0.00076 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00001 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00001 0.00000 0.00005 0.00000 0.00000 128 3PY 0.00004 0.00002 0.00004 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 137 2S -0.00008 0.00002 -0.00073 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00017 0.00070 -0.00017 0.00000 0.00000 175 2S 0.00070 0.00458 -0.00025 0.00000 -0.00006 176 17 H 1S 0.03969 0.06818 0.00000 0.00000 0.00825 177 2S 0.02377 0.05608 0.00000 0.00000 0.00574 178 18 H 1S 0.04134 0.00892 0.01163 0.04063 -0.00070 179 2S 0.02260 0.00804 0.00843 0.03529 -0.00180 180 19 H 1S 0.04134 0.00892 0.01163 0.04063 -0.00070 181 2S 0.02260 0.00804 0.00843 0.03529 -0.00180 11 12 13 14 15 11 4YY 0.00257 12 4ZZ -0.00024 0.00132 13 4XY 0.00000 0.00000 0.00122 14 4XZ 0.00000 0.00000 0.00000 0.00059 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00245 16 2 O 1S -0.00016 0.00000 -0.00002 0.00000 0.00000 17 2S 0.00368 -0.00014 0.00038 0.00000 0.00000 18 2PX 0.00160 -0.00001 0.00055 0.00000 0.00000 19 2PY 0.00499 -0.00047 0.00263 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00013 0.00294 21 3S 0.00688 -0.00093 0.00018 0.00000 0.00000 22 3PX 0.00159 0.00015 0.00162 0.00000 0.00000 23 3PY 0.00488 -0.00274 0.00130 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00015 0.00544 25 4XX -0.00017 -0.00001 -0.00001 0.00000 0.00000 26 4YY 0.00045 -0.00003 0.00010 0.00000 0.00000 27 4ZZ -0.00005 0.00002 -0.00003 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00011 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00010 30 4YZ 0.00000 0.00000 0.00000 0.00004 0.00010 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00003 0.00000 0.00002 0.00000 0.00000 33 2PX -0.00009 0.00000 0.00011 0.00000 0.00000 34 2PY -0.00002 0.00000 0.00005 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 3S -0.00029 -0.00006 0.00002 0.00000 0.00000 37 3PX -0.00056 0.00027 -0.00019 0.00000 0.00000 38 3PY -0.00009 -0.00018 0.00018 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00001 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00002 0.00003 -0.00005 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 53 3PY 0.00000 -0.00004 -0.00003 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00001 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 113 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00001 0.00001 0.00002 0.00000 0.00000 176 17 H 1S -0.00101 -0.00081 0.00000 0.00000 0.00000 177 2S -0.00226 -0.00208 0.00000 0.00000 0.00000 178 18 H 1S -0.00063 0.00295 0.00045 0.00121 0.00284 179 2S -0.00063 0.00244 0.00009 0.00023 0.00075 180 19 H 1S -0.00063 0.00295 0.00045 0.00121 0.00284 181 2S -0.00063 0.00244 0.00009 0.00023 0.00075 16 17 18 19 20 16 2 O 1S 2.07776 17 2S -0.04112 0.48291 18 2PX 0.00000 0.00000 0.58997 19 2PY 0.00000 0.00000 0.00000 0.60997 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.81228 21 3S -0.04307 0.45173 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.18883 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.18975 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.30243 25 4XX -0.00038 -0.00089 0.00000 0.00000 0.00000 26 4YY -0.00037 -0.00093 0.00000 0.00000 0.00000 27 4ZZ -0.00020 -0.00655 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00003 -0.00050 -0.00001 0.00000 32 2S -0.00008 0.00111 0.02031 0.00033 0.00000 33 2PX -0.00094 0.01575 0.06877 0.00139 0.00000 34 2PY -0.00005 0.00083 0.00410 -0.00004 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00373 36 3S 0.00064 -0.00955 0.01099 0.00013 0.00000 37 3PX 0.00220 -0.02595 -0.00223 0.00227 0.00000 38 3PY 0.00016 -0.00152 0.00320 0.00523 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00301 40 4XX -0.00022 0.00401 0.00571 0.00105 0.00000 41 4YY 0.00001 -0.00035 -0.00057 0.00013 0.00000 42 4ZZ 0.00000 -0.00014 -0.00044 -0.00001 0.00000 43 4XY -0.00001 0.00011 0.00137 0.00172 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00391 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00004 -0.00001 0.00000 48 2PX 0.00000 -0.00003 -0.00023 -0.00003 0.00000 49 2PY 0.00000 0.00000 -0.00003 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00002 -0.00046 -0.00371 -0.00089 0.00000 52 3PX -0.00006 0.00068 -0.00186 -0.00027 0.00000 53 3PY 0.00001 -0.00029 -0.00152 0.00043 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00157 55 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00001 0.00005 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00014 0.00001 0.00000 68 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00002 0.00004 0.00000 0.00000 97 3PX 0.00000 0.00005 0.00008 0.00003 0.00000 98 3PY 0.00000 0.00002 0.00000 0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00002 -0.00003 -0.00006 0.00000 108 2PX 0.00000 -0.00006 -0.00006 -0.00008 0.00000 109 2PY 0.00000 -0.00009 -0.00014 -0.00014 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 111 3S 0.00014 -0.00215 0.00010 -0.00243 0.00000 112 3PX -0.00016 0.00236 0.00173 -0.00123 0.00000 113 3PY 0.00014 -0.00209 -0.00066 -0.00142 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00153 115 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 -0.00012 -0.00001 -0.00017 0.00000 127 3PX 0.00000 -0.00007 -0.00003 -0.00024 0.00000 128 3PY 0.00001 -0.00028 -0.00005 -0.00046 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 137 2S -0.00011 0.00146 0.00020 0.00299 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00001 -0.00011 -0.00044 -0.00015 0.00000 176 17 H 1S 0.00000 -0.00009 -0.00019 -0.00002 0.00000 177 2S 0.00012 -0.00182 -0.00270 -0.00046 0.00000 178 18 H 1S 0.00000 -0.00002 0.00000 -0.00016 -0.00011 179 2S -0.00003 0.00041 0.00002 -0.00355 -0.00310 180 19 H 1S 0.00000 -0.00002 0.00000 -0.00016 -0.00011 181 2S -0.00003 0.00041 0.00002 -0.00355 -0.00310 21 22 23 24 25 21 3S 0.75780 22 3PX 0.00000 0.24832 23 3PY 0.00000 0.00000 0.23790 24 3PZ 0.00000 0.00000 0.00000 0.45447 25 4XX -0.00259 0.00000 0.00000 0.00000 0.00153 26 4YY -0.00430 0.00000 0.00000 0.00000 -0.00022 27 4ZZ -0.00889 0.00000 0.00000 0.00000 -0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00084 -0.00583 -0.00005 0.00000 -0.00033 32 2S -0.00420 0.04369 -0.00014 0.00000 0.00401 33 2PX 0.02649 0.06626 0.00001 0.00000 0.00493 34 2PY 0.00186 0.00418 -0.00117 0.00000 0.00054 35 2PZ 0.00000 0.00000 0.00000 0.00379 0.00000 36 3S -0.02860 0.02611 -0.00077 0.00000 0.00330 37 3PX -0.04858 -0.00368 0.00389 0.00000 -0.00065 38 3PY -0.00346 0.00548 0.01229 0.00000 0.00034 39 3PZ 0.00000 0.00000 0.00000 -0.00258 0.00000 40 4XX 0.00853 0.00544 0.00103 0.00000 0.00035 41 4YY -0.00282 -0.00222 -0.00017 0.00000 -0.00007 42 4ZZ -0.00091 -0.00226 -0.00004 0.00000 -0.00010 43 4XY -0.00004 0.00072 0.00272 0.00000 0.00004 44 4XZ 0.00000 0.00000 0.00000 0.00626 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 46 4 C 1S 0.00000 0.00006 0.00001 0.00000 0.00000 47 2S 0.00009 -0.00149 -0.00039 0.00000 0.00000 48 2PX -0.00168 -0.00608 -0.00080 0.00000 0.00006 49 2PY 0.00027 -0.00057 0.00005 0.00000 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00130 0.00000 51 3S 0.00002 -0.01863 -0.00452 0.00000 -0.00036 52 3PX -0.00119 -0.00850 -0.00128 0.00000 0.00024 53 3PY 0.00019 -0.00566 0.00251 0.00000 -0.00022 54 3PZ 0.00000 0.00000 0.00000 -0.00958 0.00000 55 4XX 0.00011 0.00050 0.00001 0.00000 0.00000 56 4YY -0.00004 -0.00019 0.00000 0.00000 0.00000 57 4ZZ 0.00001 0.00003 0.00001 0.00000 0.00000 58 4XY -0.00002 -0.00005 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00002 0.00000 0.00000 0.00000 63 2PX 0.00002 0.00007 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00012 0.00073 0.00003 0.00000 0.00001 67 3PX 0.00010 0.00170 0.00011 0.00000 0.00001 68 3PY -0.00001 -0.00005 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00001 0.00004 0.00001 0.00000 0.00000 82 3PX 0.00002 0.00001 0.00004 0.00000 0.00000 83 3PY -0.00001 0.00002 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00008 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00002 0.00004 0.00000 0.00000 0.00000 94 2PY 0.00001 0.00001 0.00001 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00027 0.00053 0.00004 0.00000 0.00000 97 3PX 0.00068 0.00082 0.00024 0.00000 0.00000 98 3PY 0.00034 0.00010 0.00009 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00004 0.00003 0.00005 0.00000 0.00000 107 2S -0.00104 -0.00038 -0.00136 0.00000 0.00000 108 2PX -0.00267 -0.00125 -0.00095 0.00000 0.00001 109 2PY -0.00203 -0.00103 -0.00172 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00184 0.00000 111 3S -0.01123 0.00172 -0.00969 0.00000 -0.00004 112 3PX 0.00368 0.00430 -0.00409 0.00000 0.00026 113 3PY -0.00913 -0.00152 -0.00273 0.00000 -0.00012 114 3PZ 0.00000 0.00000 0.00000 -0.00894 0.00000 115 4XX 0.00000 0.00015 -0.00002 0.00000 0.00000 116 4YY 0.00000 -0.00006 -0.00001 0.00000 0.00000 117 4ZZ 0.00002 0.00002 0.00000 0.00000 0.00000 118 4XY 0.00007 0.00032 -0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 121 9 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 122 2S -0.00002 -0.00001 -0.00015 0.00000 0.00000 123 2PX -0.00002 -0.00002 -0.00009 0.00000 0.00000 124 2PY -0.00045 -0.00007 -0.00019 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00009 0.00000 126 3S -0.00122 -0.00019 -0.00188 0.00000 0.00000 127 3PX -0.00045 -0.00067 -0.00133 0.00000 0.00000 128 3PY -0.00440 -0.00068 -0.00051 0.00000 -0.00004 129 3PZ 0.00000 0.00000 0.00000 0.00165 0.00000 130 4XX 0.00002 0.00001 -0.00001 0.00000 0.00000 131 4YY -0.00005 -0.00004 0.00007 0.00000 0.00000 132 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 133 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 136 10 H 1S -0.00026 0.00000 0.00088 0.00000 0.00000 137 2S 0.00743 0.00075 0.01129 0.00000 -0.00018 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S -0.00001 -0.00002 -0.00001 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 148 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00010 -0.00022 -0.00008 0.00000 0.00000 175 2S -0.00132 -0.00270 -0.00100 0.00000 -0.00004 176 17 H 1S -0.00284 -0.00445 0.00007 0.00000 0.00013 177 2S -0.00875 -0.01113 -0.00045 0.00000 0.00086 178 18 H 1S -0.00059 0.00003 -0.00324 -0.00315 -0.00001 179 2S 0.00350 0.00013 -0.01252 -0.01453 -0.00022 180 19 H 1S -0.00059 0.00003 -0.00324 -0.00315 -0.00001 181 2S 0.00350 0.00013 -0.01252 -0.01453 -0.00022 26 27 28 29 30 26 4YY 0.00161 27 4ZZ 0.00001 0.00069 28 4XY 0.00000 0.00000 0.00148 29 4XZ 0.00000 0.00000 0.00000 0.00102 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 31 3 C 1S 0.00001 0.00000 -0.00001 0.00000 0.00000 32 2S -0.00051 -0.00050 -0.00004 0.00000 0.00000 33 2PX -0.00091 -0.00089 -0.00042 0.00000 0.00000 34 2PY 0.00006 -0.00005 0.00179 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00217 0.00003 36 3S -0.00106 -0.00052 0.00005 0.00000 0.00000 37 3PX -0.00014 0.00126 -0.00001 0.00000 0.00000 38 3PY -0.00005 -0.00008 0.00081 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00120 0.00004 40 4XX -0.00020 -0.00010 -0.00004 0.00000 0.00000 41 4YY 0.00005 0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 43 4XY -0.00002 -0.00002 0.00017 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00025 -0.00006 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00002 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 51 3S -0.00009 0.00012 -0.00006 0.00000 0.00000 52 3PX -0.00007 -0.00001 0.00007 0.00000 0.00000 53 3PY -0.00002 0.00004 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00006 -0.00003 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00002 0.00000 0.00003 0.00000 0.00000 108 2PX 0.00006 0.00000 0.00006 0.00000 0.00000 109 2PY 0.00005 0.00000 0.00013 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 111 3S 0.00033 0.00001 -0.00002 0.00000 0.00000 112 3PX 0.00011 -0.00016 0.00008 0.00000 0.00000 113 3PY 0.00029 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00004 0.00010 115 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00004 0.00001 -0.00001 0.00000 0.00000 127 3PX 0.00004 -0.00001 0.00001 0.00000 0.00000 128 3PY 0.00017 -0.00001 -0.00007 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 137 2S -0.00016 0.00002 -0.00001 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00005 0.00003 -0.00006 0.00000 0.00000 176 17 H 1S -0.00001 0.00000 0.00012 0.00000 0.00000 177 2S -0.00031 -0.00006 0.00017 0.00000 0.00000 178 18 H 1S 0.00004 0.00000 0.00000 0.00000 0.00005 179 2S -0.00007 0.00009 0.00000 0.00000 0.00005 180 19 H 1S 0.00004 0.00000 0.00000 0.00000 0.00005 181 2S -0.00007 0.00009 0.00000 0.00000 0.00005 31 32 33 34 35 31 3 C 1S 2.05445 32 2S -0.01644 0.32444 33 2PX 0.00000 0.00000 0.34368 34 2PY 0.00000 0.00000 0.00000 0.43413 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.36943 36 3S -0.02920 0.19629 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00068 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06740 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13465 40 4XX -0.00103 0.00037 0.00000 0.00000 0.00000 41 4YY -0.00111 0.00031 0.00000 0.00000 0.00000 42 4ZZ -0.00053 -0.01079 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00061 -0.00139 -0.00142 0.00000 47 2S -0.00064 0.01281 0.01901 0.02082 0.00000 48 2PX -0.00167 0.02582 0.01741 0.03866 0.00000 49 2PY -0.00135 0.01977 0.03360 0.01291 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02330 51 3S 0.00231 -0.00453 0.02244 0.01746 0.00000 52 3PX -0.00237 0.01980 -0.00040 0.02028 0.00000 53 3PY 0.00146 0.00079 0.01541 -0.00182 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03676 55 4XX -0.00003 0.00016 -0.00055 0.00155 0.00000 56 4YY -0.00003 0.00032 0.00093 -0.00081 0.00000 57 4ZZ 0.00000 -0.00035 -0.00049 -0.00041 0.00000 58 4XY -0.00018 0.00201 0.00148 0.00111 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00149 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00011 -0.00024 -0.00004 0.00000 63 2PX 0.00000 -0.00046 -0.00061 -0.00014 0.00000 64 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 66 3S -0.00014 0.00054 -0.00306 0.00008 0.00000 67 3PX -0.00033 0.00120 -0.00111 0.00075 0.00000 68 3PY 0.00000 0.00002 0.00063 0.00056 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00203 70 4XX 0.00000 0.00003 0.00011 0.00002 0.00000 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00003 -0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00002 0.00000 0.00000 78 2PX 0.00000 -0.00002 -0.00007 -0.00001 0.00000 79 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00004 -0.00048 -0.00077 -0.00032 0.00000 82 3PX 0.00012 -0.00130 -0.00081 -0.00018 0.00000 83 3PY 0.00000 -0.00004 -0.00024 -0.00004 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00010 -0.00008 -0.00026 0.00000 93 2PX 0.00000 -0.00026 -0.00011 -0.00047 0.00000 94 2PY 0.00000 -0.00017 -0.00009 -0.00031 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 96 3S -0.00002 -0.00144 -0.00251 -0.00163 0.00000 97 3PX 0.00018 -0.00297 -0.00155 -0.00276 0.00000 98 3PY -0.00009 -0.00069 -0.00084 0.00098 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 100 4XX 0.00000 -0.00001 0.00000 -0.00002 0.00000 101 4YY 0.00000 0.00001 0.00001 0.00005 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00002 0.00002 0.00007 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 -0.00053 -0.00009 -0.00244 0.00000 107 2S -0.00051 0.01157 0.00116 0.03885 0.00000 108 2PX -0.00016 0.00301 0.00034 0.00801 0.00000 109 2PY -0.00246 0.03797 0.00481 0.08726 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01898 111 3S 0.00025 0.01143 0.00072 0.03057 0.00000 112 3PX -0.00044 0.00156 0.01248 0.00542 0.00000 113 3PY 0.00076 0.00814 0.00125 0.00742 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.02631 115 4XX 0.00001 -0.00061 0.00004 -0.00130 0.00000 116 4YY -0.00023 0.00319 0.00050 0.00245 0.00000 117 4ZZ 0.00000 -0.00030 -0.00004 -0.00056 0.00000 118 4XY -0.00003 0.00031 0.00070 0.00132 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00258 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 -0.00004 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.00003 0.00000 124 2PY 0.00000 -0.00007 0.00001 -0.00043 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 126 3S 0.00001 0.00018 -0.00036 -0.00085 0.00000 127 3PX 0.00001 -0.00010 0.00011 -0.00082 0.00000 128 3PY 0.00011 -0.00246 -0.00016 -0.00824 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00170 130 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 131 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00001 0.00000 0.00003 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 -0.00004 -0.00001 -0.00014 0.00000 137 2S 0.00007 -0.00129 -0.00107 -0.00185 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00012 0.00004 0.00039 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00004 0.00011 0.00004 0.00000 148 3PX 0.00000 -0.00001 0.00005 -0.00002 0.00000 149 3PY 0.00000 0.00003 0.00006 0.00001 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 -0.00017 -0.00018 -0.00056 0.00000 175 2S 0.00028 -0.00381 -0.00126 -0.00813 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00015 0.00041 0.00015 0.00000 178 18 H 1S 0.00000 0.00000 -0.00001 -0.00001 -0.00001 179 2S 0.00001 -0.00025 -0.00033 -0.00020 0.00024 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00001 -0.00001 181 2S 0.00001 -0.00025 -0.00033 -0.00020 0.00024 36 37 38 39 40 36 3S 0.28179 37 3PX 0.00000 0.05340 38 3PY 0.00000 0.00000 0.05873 39 3PZ 0.00000 0.00000 0.00000 0.15448 40 4XX -0.00158 0.00000 0.00000 0.00000 0.00270 41 4YY 0.00100 0.00000 0.00000 0.00000 -0.00055 42 4ZZ -0.00596 0.00000 0.00000 0.00000 -0.00013 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00021 0.00023 -0.00059 0.00000 -0.00004 47 2S 0.01167 0.00732 0.00735 0.00000 0.00042 48 2PX 0.01574 0.00015 0.00686 0.00000 -0.00146 49 2PY 0.01296 0.00306 -0.00085 0.00000 0.00208 50 2PZ 0.00000 0.00000 0.00000 0.03046 0.00000 51 3S -0.03600 -0.01751 0.00108 0.00000 0.00006 52 3PX 0.00593 0.00295 0.00380 0.00000 -0.00098 53 3PY -0.01042 -0.00843 0.00055 0.00000 0.00072 54 3PZ 0.00000 0.00000 0.00000 0.05317 0.00000 55 4XX -0.00025 0.00007 0.00094 0.00000 0.00010 56 4YY 0.00050 0.00006 -0.00074 0.00000 -0.00031 57 4ZZ -0.00057 -0.00032 -0.00021 0.00000 0.00000 58 4XY 0.00071 0.00000 -0.00003 0.00000 -0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00102 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00066 0.00000 61 5 C 1S 0.00003 -0.00020 0.00002 0.00000 0.00000 62 2S -0.00159 0.00108 -0.00033 0.00000 0.00004 63 2PX -0.00323 0.00321 -0.00038 0.00000 0.00025 64 2PY -0.00053 -0.00086 0.00112 0.00000 -0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00201 0.00000 66 3S -0.00208 0.00257 -0.00040 0.00000 0.00022 67 3PX 0.00435 0.00782 0.00111 0.00000 0.00057 68 3PY 0.00021 -0.00037 0.00223 0.00000 -0.00006 69 3PZ 0.00000 0.00000 0.00000 -0.00922 0.00000 70 4XX 0.00018 0.00017 0.00004 0.00000 0.00000 71 4YY -0.00006 -0.00010 0.00000 0.00000 0.00000 72 4ZZ 0.00002 -0.00005 0.00001 0.00000 0.00000 73 4XY 0.00003 -0.00002 -0.00005 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00024 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 76 6 C 1S 0.00005 0.00011 0.00000 0.00000 0.00000 77 2S -0.00068 -0.00127 0.00001 0.00000 0.00000 78 2PX -0.00147 -0.00079 -0.00012 0.00000 0.00000 79 2PY -0.00023 -0.00014 -0.00019 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00140 0.00000 81 3S -0.00427 -0.00410 -0.00061 0.00000 -0.00001 82 3PX -0.00554 -0.00169 0.00000 0.00000 0.00005 83 3PY 0.00015 0.00045 -0.00067 0.00000 -0.00005 84 3PZ 0.00000 0.00000 0.00000 -0.00718 0.00000 85 4XX -0.00004 0.00011 -0.00009 0.00000 0.00000 86 4YY 0.00002 -0.00003 0.00002 0.00000 0.00000 87 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 88 4XY -0.00001 0.00001 -0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 91 7 C 1S 0.00004 -0.00004 0.00012 0.00000 0.00000 92 2S -0.00173 -0.00015 -0.00239 0.00000 0.00001 93 2PX -0.00264 0.00110 -0.00318 0.00000 0.00003 94 2PY -0.00332 0.00081 -0.00398 0.00000 0.00002 95 2PZ 0.00000 0.00000 0.00000 0.00032 0.00000 96 3S -0.00590 -0.00064 -0.00499 0.00000 0.00018 97 3PX -0.00986 0.00005 -0.00487 0.00000 0.00032 98 3PY -0.00158 0.00332 -0.00148 0.00000 0.00006 99 3PZ 0.00000 0.00000 0.00000 0.00094 0.00000 100 4XX -0.00018 -0.00003 -0.00036 0.00000 0.00000 101 4YY 0.00027 0.00001 0.00048 0.00000 0.00000 102 4ZZ 0.00004 -0.00001 0.00003 0.00000 0.00000 103 4XY 0.00015 0.00011 0.00011 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00019 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00161 0.00047 0.00056 0.00000 0.00001 107 2S -0.00042 -0.00001 0.00409 0.00000 -0.00059 108 2PX 0.00058 0.01150 0.00326 0.00000 0.00006 109 2PY 0.04811 0.00575 0.01667 0.00000 -0.00178 110 2PZ 0.00000 0.00000 0.00000 0.02915 0.00000 111 3S -0.00321 0.00029 -0.00484 0.00000 -0.00202 112 3PX 0.00157 -0.00203 0.00202 0.00000 0.00001 113 3PY -0.01285 -0.00228 -0.00028 0.00000 -0.00194 114 3PZ 0.00000 0.00000 0.00000 0.04390 0.00000 115 4XX -0.00323 -0.00026 -0.00242 0.00000 0.00002 116 4YY 0.00478 0.00044 0.00192 0.00000 -0.00004 117 4ZZ 0.00009 0.00009 0.00004 0.00000 0.00001 118 4XY 0.00027 -0.00060 0.00010 0.00000 -0.00001 119 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00179 0.00000 121 9 O 1S -0.00004 -0.00001 -0.00006 0.00000 0.00000 122 2S 0.00058 0.00016 0.00041 0.00000 0.00000 123 2PX -0.00019 -0.00022 -0.00003 0.00000 0.00000 124 2PY -0.00697 0.00345 -0.00602 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00157 0.00000 126 3S 0.00549 -0.00023 0.00242 0.00000 -0.00001 127 3PX -0.00127 -0.00143 -0.00023 0.00000 0.00000 128 3PY -0.03192 0.01093 -0.01853 0.00000 -0.00006 129 3PZ 0.00000 0.00000 0.00000 -0.00968 0.00000 130 4XX 0.00002 -0.00005 -0.00016 0.00000 0.00000 131 4YY -0.00089 0.00050 -0.00041 0.00000 0.00000 132 4ZZ 0.00019 -0.00011 0.00016 0.00000 0.00000 133 4XY 0.00001 -0.00001 0.00004 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 136 10 H 1S -0.00230 0.00188 -0.00189 0.00000 0.00000 137 2S -0.00590 0.00173 -0.00165 0.00000 0.00010 138 11 H 1S 0.00011 -0.00003 0.00034 0.00000 0.00000 139 2S 0.00190 0.00020 0.00344 0.00000 -0.00001 140 12 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 141 2S 0.00011 0.00031 -0.00008 0.00000 0.00001 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00001 -0.00005 0.00003 0.00000 0.00000 144 2PX 0.00015 0.00019 0.00017 0.00000 0.00000 145 2PY 0.00000 -0.00005 -0.00001 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 147 3S 0.00066 0.00020 0.00050 0.00000 -0.00001 148 3PX 0.00047 0.00021 0.00043 0.00000 0.00000 149 3PY 0.00029 0.00011 0.00001 0.00000 -0.00001 150 3PZ 0.00000 0.00000 0.00000 -0.00017 0.00000 151 4XX -0.00001 0.00000 -0.00001 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX -0.00002 -0.00004 -0.00001 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 173 2S 0.00016 0.00019 0.00007 0.00000 0.00000 174 16 H 1S -0.00159 -0.00034 -0.00222 0.00000 -0.00002 175 2S -0.00725 -0.00179 -0.01097 0.00000 -0.00053 176 17 H 1S 0.00014 -0.00004 0.00015 0.00000 0.00000 177 2S 0.00125 -0.00027 0.00115 0.00000 0.00001 178 18 H 1S -0.00042 0.00058 -0.00098 -0.00024 0.00000 179 2S -0.00168 0.00141 -0.00311 0.00092 0.00004 180 19 H 1S -0.00042 0.00058 -0.00098 -0.00024 0.00000 181 2S -0.00168 0.00141 -0.00311 0.00092 0.00004 41 42 43 44 45 41 4YY 0.00149 42 4ZZ 0.00009 0.00088 43 4XY 0.00000 0.00000 0.00157 44 4XZ 0.00000 0.00000 0.00000 0.00220 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 46 4 C 1S -0.00003 0.00000 -0.00018 0.00000 0.00000 47 2S 0.00007 -0.00035 0.00179 0.00000 0.00000 48 2PX 0.00150 -0.00030 0.00129 0.00000 0.00000 49 2PY -0.00114 -0.00040 0.00078 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00175 0.00085 51 3S 0.00001 0.00006 0.00121 0.00000 0.00000 52 3PX 0.00079 -0.00037 0.00001 0.00000 0.00000 53 3PY -0.00095 0.00011 -0.00006 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00140 0.00062 55 4XX -0.00018 -0.00001 -0.00002 0.00000 0.00000 56 4YY 0.00009 0.00000 0.00002 0.00000 0.00000 57 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 58 4XY 0.00000 -0.00003 0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00007 60 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 66 3S -0.00009 -0.00002 -0.00003 0.00000 0.00000 67 3PX -0.00017 -0.00013 -0.00006 0.00000 0.00000 68 3PY 0.00001 0.00000 -0.00003 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00006 0.00006 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 0.00001 0.00000 0.00000 0.00000 82 3PX -0.00004 0.00002 -0.00002 0.00000 0.00000 83 3PY 0.00001 0.00000 -0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00002 0.00000 0.00000 93 2PX -0.00001 0.00000 0.00007 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 96 3S -0.00008 -0.00001 0.00011 0.00000 0.00000 97 3PX -0.00022 0.00001 0.00011 0.00000 0.00000 98 3PY 0.00000 -0.00001 0.00009 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00001 0.00024 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.00021 0.00000 -0.00003 0.00000 0.00000 107 2S 0.00286 -0.00028 0.00046 0.00000 0.00000 108 2PX 0.00074 -0.00001 0.00085 0.00000 0.00000 109 2PY 0.00334 -0.00067 0.00058 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00026 0.00192 111 3S 0.00318 -0.00041 0.00027 0.00000 0.00000 112 3PX 0.00010 -0.00008 -0.00020 0.00000 0.00000 113 3PY 0.00169 -0.00023 0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00019 0.00120 115 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00008 -0.00005 -0.00006 0.00000 0.00000 117 4ZZ -0.00005 0.00001 0.00000 0.00000 0.00000 118 4XY -0.00002 -0.00001 -0.00012 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00003 120 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00002 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00006 0.00001 0.00002 0.00000 0.00000 127 3PX 0.00003 0.00001 -0.00004 0.00000 0.00000 128 3PY 0.00021 0.00004 0.00013 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S -0.00012 0.00002 0.00006 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00011 0.00000 0.00001 0.00000 0.00000 175 2S 0.00091 0.00011 0.00001 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S -0.00001 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00003 0.00000 -0.00005 -0.00006 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00003 0.00000 -0.00005 -0.00006 0.00000 46 47 48 49 50 46 4 C 1S 2.05534 47 2S -0.01590 0.31175 48 2PX 0.00000 0.00000 0.41206 49 2PY 0.00000 0.00000 0.00000 0.41140 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.33487 51 3S -0.03209 0.20962 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10435 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09493 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.14258 55 4XX -0.00114 0.00002 0.00000 0.00000 0.00000 56 4YY -0.00138 0.00358 0.00000 0.00000 0.00000 57 4ZZ -0.00058 -0.01001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00050 -0.00231 -0.00022 0.00000 62 2S -0.00050 0.01041 0.03490 0.00330 0.00000 63 2PX -0.00238 0.03582 0.07791 0.01158 0.00000 64 2PY -0.00025 0.00412 0.01135 -0.00071 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.01811 66 3S 0.00032 0.00777 0.02063 0.00224 0.00000 67 3PX -0.00091 0.02040 0.00501 0.00242 0.00000 68 3PY -0.00010 -0.00023 0.00065 0.00106 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.02558 70 4XX -0.00018 0.00249 0.00111 0.00123 0.00000 71 4YY 0.00001 -0.00044 -0.00084 0.00004 0.00000 72 4ZZ 0.00000 -0.00032 -0.00065 -0.00008 0.00000 73 4XY -0.00006 0.00063 0.00125 0.00067 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00182 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00019 -0.00015 0.00000 78 2PX 0.00000 -0.00014 -0.00021 -0.00015 0.00000 79 2PY 0.00000 -0.00022 -0.00040 -0.00025 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 81 3S -0.00001 -0.00099 -0.00220 -0.00190 0.00000 82 3PX -0.00006 -0.00060 0.00059 0.00038 0.00000 83 3PY 0.00011 -0.00217 -0.00387 -0.00215 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00174 85 4XX 0.00000 0.00001 0.00003 0.00002 0.00000 86 4YY 0.00000 -0.00001 -0.00001 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00002 0.00008 0.00004 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00002 -0.00001 -0.00008 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 96 3S 0.00003 -0.00042 -0.00010 -0.00146 0.00000 97 3PX 0.00000 0.00005 -0.00021 -0.00012 0.00000 98 3PY 0.00009 -0.00104 -0.00005 -0.00188 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00138 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00010 -0.00007 -0.00037 0.00000 108 2PX 0.00000 0.00001 0.00000 0.00004 0.00000 109 2PY 0.00000 -0.00036 -0.00017 -0.00087 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 111 3S 0.00002 -0.00149 -0.00044 -0.00413 0.00000 112 3PX -0.00007 0.00068 -0.00073 0.00267 0.00000 113 3PY -0.00003 -0.00084 0.00009 -0.00238 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 115 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4YY 0.00000 0.00001 0.00002 0.00008 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00000 0.00005 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00001 0.00000 127 3PX 0.00000 0.00000 0.00001 0.00002 0.00000 128 3PY 0.00000 0.00001 0.00002 0.00005 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00001 0.00003 0.00003 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00012 0.00035 0.00013 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 -0.00008 -0.00026 -0.00002 0.00000 144 2PX 0.00000 -0.00021 -0.00070 -0.00003 0.00000 145 2PY 0.00000 -0.00001 -0.00010 -0.00001 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 147 3S 0.00009 -0.00141 -0.00517 -0.00051 0.00000 148 3PX 0.00000 0.00009 0.00105 -0.00008 0.00000 149 3PY 0.00000 0.00005 -0.00152 -0.00014 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 151 4XX 0.00000 0.00002 0.00012 0.00000 0.00000 152 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00002 0.00000 0.00000 163 3PX 0.00000 0.00002 0.00008 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 173 2S 0.00000 -0.00010 -0.00049 0.00002 0.00000 174 16 H 1S -0.00194 0.03066 0.00405 0.09280 0.00000 175 2S -0.00118 0.01134 0.00234 0.05315 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00001 0.00002 0.00001 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 -0.00003 0.00005 -0.00016 0.00046 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 -0.00003 0.00005 -0.00016 0.00046 51 52 53 54 55 51 3S 0.31686 52 3PX 0.00000 0.09831 53 3PY 0.00000 0.00000 0.09684 54 3PZ 0.00000 0.00000 0.00000 0.19087 55 4XX -0.00023 0.00000 0.00000 0.00000 0.00070 56 4YY 0.00285 0.00000 0.00000 0.00000 -0.00021 57 4ZZ -0.00661 0.00000 0.00000 0.00000 0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00032 -0.00101 -0.00008 0.00000 -0.00017 62 2S 0.00699 0.01477 0.00299 0.00000 0.00209 63 2PX 0.03629 0.02124 0.00320 0.00000 0.00080 64 2PY 0.00259 0.00804 0.00479 0.00000 0.00108 65 2PZ 0.00000 0.00000 0.00000 0.02820 0.00000 66 3S -0.01185 -0.01174 0.00154 0.00000 0.00264 67 3PX 0.00551 0.00102 -0.00173 0.00000 -0.00019 68 3PY -0.00279 -0.00134 0.00352 0.00000 0.00048 69 3PZ 0.00000 0.00000 0.00000 0.04237 0.00000 70 4XX 0.00303 0.00077 0.00040 0.00000 0.00010 71 4YY -0.00138 -0.00115 -0.00021 0.00000 -0.00004 72 4ZZ -0.00055 -0.00049 -0.00009 0.00000 -0.00003 73 4XY 0.00030 0.00013 0.00043 0.00000 -0.00006 74 4XZ 0.00000 0.00000 0.00000 0.00139 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00026 0.00000 76 6 C 1S -0.00002 0.00013 -0.00010 0.00000 0.00000 77 2S -0.00089 -0.00218 -0.00033 0.00000 -0.00001 78 2PX -0.00272 -0.00241 -0.00065 0.00000 0.00000 79 2PY -0.00213 -0.00526 0.00113 0.00000 -0.00002 80 2PZ 0.00000 0.00000 0.00000 -0.00192 0.00000 81 3S -0.00209 -0.00705 -0.00136 0.00000 -0.00008 82 3PX -0.00338 -0.00125 0.00141 0.00000 0.00005 83 3PY -0.00820 -0.00692 -0.00108 0.00000 -0.00027 84 3PZ 0.00000 0.00000 0.00000 -0.00864 0.00000 85 4XX 0.00017 0.00037 -0.00002 0.00000 0.00000 86 4YY -0.00010 -0.00031 0.00008 0.00000 0.00000 87 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 88 4XY 0.00016 0.00018 0.00012 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 91 7 C 1S 0.00003 0.00001 0.00008 0.00000 0.00000 92 2S -0.00039 -0.00013 -0.00103 0.00000 0.00000 93 2PX -0.00006 -0.00009 -0.00001 0.00000 0.00000 94 2PY -0.00163 -0.00009 -0.00208 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00151 0.00000 96 3S -0.00278 -0.00033 -0.00532 0.00000 0.00001 97 3PX 0.00024 -0.00032 0.00022 0.00000 0.00001 98 3PY -0.00635 0.00031 -0.00539 0.00000 -0.00003 99 3PZ 0.00000 0.00000 0.00000 -0.00790 0.00000 100 4XX 0.00003 0.00001 0.00000 0.00000 0.00000 101 4YY -0.00006 -0.00005 0.00003 0.00000 0.00000 102 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 103 4XY -0.00001 -0.00002 -0.00002 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 106 8 C 1S -0.00004 0.00008 -0.00011 0.00000 0.00000 107 2S -0.00134 -0.00108 -0.00201 0.00000 0.00000 108 2PX -0.00101 0.00007 -0.00134 0.00000 0.00000 109 2PY -0.00622 -0.00163 -0.00667 0.00000 -0.00002 110 2PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 111 3S -0.00605 -0.00240 -0.00929 0.00000 -0.00008 112 3PX 0.00221 -0.00175 0.00396 0.00000 0.00000 113 3PY 0.00105 0.00025 -0.00004 0.00000 -0.00008 114 3PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 115 4XX 0.00010 0.00001 0.00012 0.00000 0.00000 116 4YY -0.00013 0.00003 0.00000 0.00000 0.00000 117 4ZZ -0.00002 0.00001 -0.00006 0.00000 0.00000 118 4XY 0.00013 -0.00005 0.00020 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00030 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 123 2PX 0.00001 0.00001 0.00003 0.00000 0.00000 124 2PY 0.00011 0.00004 0.00024 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 126 3S -0.00008 0.00008 -0.00004 0.00000 0.00000 127 3PX 0.00028 0.00009 0.00049 0.00000 0.00000 128 3PY 0.00162 0.00042 0.00254 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 130 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 131 4YY 0.00002 0.00000 0.00004 0.00000 0.00000 132 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00002 0.00001 0.00004 0.00000 0.00000 137 2S 0.00044 0.00022 0.00057 0.00000 0.00000 138 11 H 1S 0.00001 0.00000 0.00002 0.00000 0.00000 139 2S 0.00003 -0.00001 0.00010 0.00000 0.00000 140 12 H 1S 0.00011 0.00032 0.00002 0.00000 0.00000 141 2S 0.00130 0.00343 0.00034 0.00000 0.00000 142 13 C 1S -0.00002 0.00008 0.00006 0.00000 0.00000 143 2S -0.00057 -0.00130 -0.00051 0.00000 0.00002 144 2PX -0.00656 -0.00044 0.00117 0.00000 0.00006 145 2PY 0.00005 -0.00170 -0.00004 0.00000 0.00002 146 2PZ 0.00000 0.00000 0.00000 0.00023 0.00000 147 3S -0.00677 -0.00357 -0.00053 0.00000 0.00008 148 3PX -0.00158 0.00748 0.00059 0.00000 0.00013 149 3PY -0.00061 -0.00242 -0.00100 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00064 0.00000 151 4XX 0.00039 0.00020 -0.00006 0.00000 0.00000 152 4YY -0.00021 -0.00001 0.00001 0.00000 0.00000 153 4ZZ -0.00006 -0.00003 0.00002 0.00000 0.00000 154 4XY -0.00006 -0.00019 -0.00002 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00023 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00001 -0.00006 -0.00001 0.00000 0.00000 159 2PX 0.00011 0.00008 -0.00001 0.00000 0.00000 160 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 162 3S 0.00003 0.00023 0.00000 0.00000 0.00000 163 3PX 0.00132 0.00129 -0.00008 0.00000 0.00000 164 3PY 0.00001 0.00027 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 -0.00030 0.00000 166 4XX 0.00002 -0.00001 0.00000 0.00000 0.00000 167 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S -0.00057 0.00143 -0.00006 0.00000 0.00000 173 2S -0.00232 0.00458 0.00084 0.00000 -0.00012 174 16 H 1S 0.03268 0.00313 0.05574 0.00000 -0.00086 175 2S 0.01599 0.00285 0.04237 0.00000 -0.00229 176 17 H 1S -0.00001 0.00000 0.00001 0.00000 0.00000 177 2S -0.00011 0.00008 0.00015 0.00000 0.00000 178 18 H 1S 0.00019 0.00034 -0.00056 0.00025 0.00000 179 2S 0.00182 0.00103 -0.00189 0.00291 0.00000 180 19 H 1S 0.00019 0.00034 -0.00056 0.00025 0.00000 181 2S 0.00182 0.00103 -0.00189 0.00291 0.00000 56 57 58 59 60 56 4YY 0.00139 57 4ZZ -0.00005 0.00072 58 4XY 0.00000 0.00000 0.00102 59 4XZ 0.00000 0.00000 0.00000 0.00084 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00033 61 5 C 1S 0.00001 0.00000 -0.00006 0.00000 0.00000 62 2S -0.00038 -0.00032 0.00065 0.00000 0.00000 63 2PX -0.00064 -0.00070 0.00146 0.00000 0.00000 64 2PY 0.00005 -0.00004 0.00064 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00202 0.00013 66 3S -0.00145 -0.00052 0.00008 0.00000 0.00000 67 3PX 0.00023 -0.00075 0.00007 0.00000 0.00000 68 3PY -0.00024 0.00003 0.00028 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00149 0.00005 70 4XX -0.00006 -0.00004 -0.00007 0.00000 0.00000 71 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00002 -0.00001 0.00000 0.00000 73 4XY -0.00001 -0.00001 -0.00008 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00003 75 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00002 0.00000 0.00000 78 2PX 0.00002 0.00000 0.00003 0.00000 0.00000 79 2PY 0.00005 0.00000 0.00009 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 3S 0.00014 0.00001 0.00010 0.00000 0.00000 82 3PX -0.00002 -0.00001 0.00008 0.00000 0.00000 83 3PY 0.00041 0.00002 0.00019 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00020 -0.00003 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00001 0.00000 0.00000 0.00000 97 3PX -0.00003 0.00000 -0.00002 0.00000 0.00000 98 3PY 0.00008 0.00002 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00003 0.00000 0.00000 0.00000 0.00000 108 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00016 0.00000 0.00001 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 111 3S 0.00024 0.00003 0.00001 0.00000 0.00000 112 3PX -0.00009 -0.00002 -0.00004 0.00000 0.00000 113 3PY 0.00027 0.00000 0.00001 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00007 0.00011 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S -0.00001 0.00000 0.00000 0.00000 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00001 0.00000 0.00000 144 2PX -0.00001 0.00000 0.00003 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 147 3S -0.00004 0.00002 0.00009 0.00000 0.00000 148 3PX -0.00007 0.00000 0.00005 0.00000 0.00000 149 3PY 0.00001 0.00000 -0.00003 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00007 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00011 0.00000 -0.00007 0.00000 0.00000 174 16 H 1S 0.00626 -0.00052 0.00073 0.00000 0.00000 175 2S 0.00497 -0.00031 0.00017 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 0.00000 0.00000 0.00001 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00001 0.00000 0.00000 0.00001 0.00000 61 62 63 64 65 61 5 C 1S 2.05563 62 2S -0.01614 0.31482 63 2PX 0.00000 0.00000 0.40652 64 2PY 0.00000 0.00000 0.00000 0.41607 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.34711 66 3S -0.03356 0.22508 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.05566 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.05837 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.13629 70 4XX -0.00114 -0.00007 0.00000 0.00000 0.00000 71 4YY -0.00113 -0.00012 0.00000 0.00000 0.00000 72 4ZZ -0.00061 -0.00953 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00052 -0.00014 -0.00254 0.00000 77 2S -0.00052 0.01050 0.00222 0.03728 0.00000 78 2PX -0.00012 0.00178 0.00019 0.00677 0.00000 79 2PY -0.00260 0.03919 0.00649 0.08899 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02043 81 3S -0.00037 0.01396 0.00267 0.03479 0.00000 82 3PX -0.00019 0.00325 0.00289 0.00173 0.00000 83 3PY -0.00076 0.01448 0.00268 0.02342 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.02970 85 4XX 0.00001 -0.00052 0.00006 -0.00113 0.00000 86 4YY -0.00021 0.00272 0.00071 0.00214 0.00000 87 4ZZ 0.00000 -0.00033 -0.00002 -0.00074 0.00000 88 4XY -0.00004 0.00040 0.00114 0.00104 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00215 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00009 -0.00002 -0.00036 0.00000 93 2PX 0.00000 -0.00005 0.00000 -0.00017 0.00000 94 2PY 0.00000 -0.00033 -0.00002 -0.00089 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 96 3S 0.00001 -0.00129 -0.00035 -0.00110 0.00000 97 3PX 0.00008 -0.00099 0.00026 -0.00105 0.00000 98 3PY 0.00006 -0.00275 -0.00037 -0.00146 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00158 100 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 101 4YY 0.00000 0.00003 -0.00001 0.00020 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00002 -0.00002 0.00000 108 2PX 0.00000 -0.00002 0.00000 -0.00007 0.00000 109 2PY 0.00000 -0.00001 -0.00006 0.00001 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 111 3S 0.00004 -0.00060 -0.00056 -0.00114 0.00000 112 3PX 0.00008 -0.00093 -0.00037 -0.00074 0.00000 113 3PY 0.00002 -0.00011 -0.00042 -0.00020 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00139 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00011 0.00000 0.00043 0.00000 140 12 H 1S 0.00000 -0.00020 -0.00025 -0.00049 0.00000 141 2S 0.00023 -0.00323 -0.00490 -0.00409 0.00000 142 13 C 1S 0.00000 -0.00029 -0.00095 -0.00083 0.00000 143 2S -0.00031 0.00792 0.01826 0.01558 0.00000 144 2PX -0.00085 0.01484 0.01758 0.02723 0.00000 145 2PY -0.00086 0.01463 0.02945 0.01296 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00693 147 3S 0.00042 -0.00107 0.01847 0.01300 0.00000 148 3PX 0.00026 -0.00129 0.00008 0.01255 0.00000 149 3PY -0.00011 0.00320 0.01073 -0.00014 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00995 151 4XX -0.00004 0.00057 -0.00068 0.00181 0.00000 152 4YY -0.00001 0.00000 0.00076 -0.00106 0.00000 153 4ZZ 0.00000 -0.00013 -0.00005 -0.00008 0.00000 154 4XY -0.00017 0.00231 0.00250 0.00168 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00125 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00064 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 -0.00001 -0.00005 -0.00001 0.00000 159 2PX 0.00000 -0.00007 -0.00031 -0.00006 0.00000 160 2PY 0.00000 -0.00003 -0.00011 -0.00001 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 162 3S 0.00000 -0.00016 -0.00197 0.00043 0.00000 163 3PX 0.00007 -0.00194 -0.00549 -0.00061 0.00000 164 3PY 0.00005 -0.00111 -0.00276 0.00027 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00113 166 4XX 0.00000 -0.00001 0.00003 -0.00001 0.00000 167 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 -0.00022 -0.00018 -0.00074 0.00000 173 2S 0.00034 -0.00503 -0.00235 -0.01210 0.00000 174 16 H 1S 0.00000 -0.00017 -0.00038 -0.00031 0.00000 175 2S 0.00019 -0.00276 -0.00387 -0.00564 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.42881 67 3PX 0.00000 0.05868 68 3PY 0.00000 0.00000 0.06174 69 3PZ 0.00000 0.00000 0.00000 0.16916 70 4XX 0.00050 0.00000 0.00000 0.00000 0.00087 71 4YY -0.00051 0.00000 0.00000 0.00000 -0.00016 72 4ZZ -0.00632 0.00000 0.00000 0.00000 0.00001 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00010 -0.00008 -0.00079 0.00000 0.00001 77 2S 0.01030 -0.00055 0.02018 0.00000 -0.00048 78 2PX 0.00133 0.00763 0.00242 0.00000 0.00005 79 2PY 0.02661 0.00061 0.00656 0.00000 -0.00104 80 2PZ 0.00000 0.00000 0.00000 0.03256 0.00000 81 3S 0.02527 0.00115 0.00791 0.00000 -0.00137 82 3PX 0.00529 0.00283 -0.00029 0.00000 -0.00012 83 3PY -0.02389 -0.00350 0.00207 0.00000 -0.00177 84 3PZ 0.00000 0.00000 0.00000 0.05178 0.00000 85 4XX -0.00182 -0.00008 -0.00041 0.00000 0.00002 86 4YY 0.00321 0.00025 0.00002 0.00000 -0.00004 87 4ZZ -0.00056 0.00005 -0.00064 0.00000 0.00000 88 4XY 0.00003 0.00021 0.00006 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00149 0.00000 91 7 C 1S -0.00002 -0.00003 -0.00009 0.00000 0.00000 92 2S -0.00059 0.00028 -0.00098 0.00000 0.00000 93 2PX 0.00026 0.00000 0.00152 0.00000 0.00000 94 2PY -0.00322 0.00178 -0.00183 0.00000 -0.00001 95 2PZ 0.00000 0.00000 0.00000 -0.00121 0.00000 96 3S -0.00843 0.00179 0.00267 0.00000 -0.00007 97 3PX -0.00267 -0.00083 0.00223 0.00000 -0.00001 98 3PY -0.01079 0.00266 0.00124 0.00000 -0.00009 99 3PZ 0.00000 0.00000 0.00000 -0.00644 0.00000 100 4XX -0.00012 -0.00001 -0.00024 0.00000 0.00000 101 4YY 0.00025 0.00002 0.00065 0.00000 0.00000 102 4ZZ 0.00004 -0.00002 -0.00005 0.00000 0.00000 103 4XY -0.00001 -0.00002 0.00006 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 106 8 C 1S 0.00005 0.00009 0.00007 0.00000 0.00000 107 2S -0.00063 -0.00084 -0.00066 0.00000 0.00000 108 2PX -0.00066 0.00101 -0.00143 0.00000 0.00000 109 2PY -0.00010 0.00007 0.00079 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00162 0.00000 111 3S -0.00290 -0.00170 -0.00278 0.00000 -0.00001 112 3PX -0.00234 -0.00040 -0.00201 0.00000 0.00010 113 3PY 0.00110 -0.00186 -0.00020 0.00000 -0.00005 114 3PZ 0.00000 0.00000 0.00000 -0.00732 0.00000 115 4XX -0.00003 0.00001 -0.00006 0.00000 0.00000 116 4YY 0.00003 -0.00001 0.00005 0.00000 0.00000 117 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 118 4XY -0.00003 0.00000 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00001 0.00002 0.00001 0.00000 0.00000 127 3PX 0.00001 -0.00007 0.00002 0.00000 0.00000 128 3PY -0.00002 -0.00019 -0.00003 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S -0.00002 -0.00004 -0.00002 0.00000 0.00000 138 11 H 1S 0.00007 -0.00002 0.00016 0.00000 0.00000 139 2S 0.00076 -0.00010 0.00184 0.00000 0.00000 140 12 H 1S -0.00267 0.00115 -0.00075 0.00000 0.00002 141 2S -0.01807 -0.00357 0.00008 0.00000 0.00035 142 13 C 1S 0.00012 -0.00180 0.00048 0.00000 -0.00003 143 2S 0.00704 0.01661 -0.00102 0.00000 0.00042 144 2PX 0.01010 0.00023 0.01361 0.00000 -0.00055 145 2PY 0.02797 0.01425 -0.00069 0.00000 0.00129 146 2PZ 0.00000 0.00000 0.00000 0.00827 0.00000 147 3S -0.04235 0.00034 -0.00967 0.00000 -0.00001 148 3PX -0.02778 0.00239 -0.00330 0.00000 0.00015 149 3PY -0.00253 -0.00120 -0.00050 0.00000 0.00034 150 3PZ 0.00000 0.00000 0.00000 0.01160 0.00000 151 4XX 0.00383 0.00111 0.00192 0.00000 0.00006 152 4YY -0.00392 -0.00208 -0.00134 0.00000 -0.00016 153 4ZZ 0.00001 -0.00031 0.00032 0.00000 -0.00001 154 4XY 0.00304 0.00019 0.00001 0.00000 -0.00003 155 4XZ 0.00000 0.00000 0.00000 0.00121 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00048 0.00000 157 14 O 1S 0.00002 -0.00001 -0.00007 0.00000 0.00000 158 2S -0.00016 0.00052 0.00106 0.00000 0.00000 159 2PX -0.00251 0.00001 -0.00281 0.00000 0.00003 160 2PY -0.00354 -0.00407 0.00080 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 -0.00132 0.00000 162 3S -0.00372 -0.00385 0.00423 0.00000 0.00004 163 3PX -0.01264 -0.00285 -0.00797 0.00000 0.00049 164 3PY -0.01745 -0.01408 0.00584 0.00000 0.00003 165 3PZ 0.00000 0.00000 0.00000 -0.00765 0.00000 166 4XX -0.00017 0.00028 -0.00036 0.00000 0.00001 167 4YY 0.00019 0.00012 0.00003 0.00000 0.00000 168 4ZZ 0.00007 -0.00001 0.00004 0.00000 0.00000 169 4XY -0.00023 -0.00022 0.00003 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 172 15 H 1S -0.01000 -0.00280 -0.00965 0.00000 -0.00001 173 2S -0.04830 -0.00993 -0.02924 0.00000 -0.00029 174 16 H 1S -0.00236 0.00033 -0.00113 0.00000 -0.00002 175 2S -0.01224 -0.00023 -0.00620 0.00000 -0.00045 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00001 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00002 -0.00010 0.00004 -0.00004 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00002 -0.00010 0.00004 -0.00004 0.00000 71 72 73 74 75 71 4YY 0.00079 72 4ZZ 0.00001 0.00067 73 4XY 0.00000 0.00000 0.00116 74 4XZ 0.00000 0.00000 0.00000 0.00058 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00054 76 6 C 1S -0.00021 0.00000 -0.00003 0.00000 0.00000 77 2S 0.00272 -0.00033 0.00033 0.00000 0.00000 78 2PX 0.00080 -0.00005 0.00134 0.00000 0.00000 79 2PY 0.00106 -0.00065 0.00067 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00015 0.00175 81 3S 0.00263 -0.00066 0.00019 0.00000 0.00000 82 3PX 0.00017 -0.00009 0.00054 0.00000 0.00000 83 3PY 0.00086 -0.00036 0.00005 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00013 0.00117 85 4XX -0.00003 0.00000 -0.00001 0.00000 0.00000 86 4YY 0.00005 -0.00004 -0.00003 0.00000 0.00000 87 4ZZ -0.00004 0.00002 -0.00001 0.00000 0.00000 88 4XY -0.00004 -0.00001 -0.00015 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 90 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00004 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00002 0.00000 0.00001 0.00000 0.00000 93 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00011 0.00000 0.00005 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 96 3S 0.00017 0.00002 0.00006 0.00000 0.00000 97 3PX 0.00008 0.00002 -0.00005 0.00000 0.00000 98 3PY 0.00037 0.00002 0.00007 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00028 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00001 0.00001 -0.00003 0.00000 0.00000 112 3PX -0.00007 0.00001 0.00005 0.00000 0.00000 113 3PY 0.00006 0.00000 0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S -0.00001 0.00000 0.00000 0.00000 0.00000 140 12 H 1S -0.00001 0.00000 0.00010 0.00000 0.00000 141 2S -0.00033 0.00006 0.00031 0.00000 0.00000 142 13 C 1S -0.00003 0.00000 -0.00012 0.00000 0.00000 143 2S 0.00051 -0.00020 0.00180 0.00000 0.00000 144 2PX 0.00072 -0.00024 0.00123 0.00000 0.00000 145 2PY -0.00048 -0.00025 0.00089 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00045 0.00033 147 3S 0.00116 -0.00024 0.00091 0.00000 0.00000 148 3PX 0.00034 -0.00011 0.00006 0.00000 0.00000 149 3PY -0.00023 -0.00012 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00030 0.00025 151 4XX -0.00009 -0.00001 -0.00002 0.00000 0.00000 152 4YY 0.00005 0.00000 0.00001 0.00000 0.00000 153 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 154 4XY 0.00000 -0.00003 0.00005 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 -0.00006 -0.00006 156 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00001 -0.00001 0.00000 0.00000 163 3PX -0.00010 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00013 0.00003 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00006 0.00000 0.00001 0.00000 0.00000 173 2S 0.00048 0.00008 -0.00008 0.00000 0.00000 174 16 H 1S 0.00003 0.00000 0.00008 0.00000 0.00000 175 2S 0.00045 0.00006 0.00025 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05567 77 2S -0.01626 0.31638 78 2PX 0.00000 0.00000 0.42494 79 2PY 0.00000 0.00000 0.00000 0.41232 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.31438 81 3S -0.03115 0.20515 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.08677 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09351 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12104 85 4XX -0.00138 0.00367 0.00000 0.00000 0.00000 86 4YY -0.00110 -0.00086 0.00000 0.00000 0.00000 87 4ZZ -0.00062 -0.00933 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 -0.00055 -0.00153 -0.00131 0.00000 92 2S -0.00055 0.01109 0.02207 0.02003 0.00000 93 2PX -0.00147 0.02250 0.01971 0.03484 0.00000 94 2PY -0.00128 0.01877 0.03349 0.01272 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.02144 96 3S 0.00059 0.00718 0.02109 0.01081 0.00000 97 3PX -0.00102 0.00971 -0.00034 0.01321 0.00000 98 3PY -0.00042 0.01197 0.00907 -0.00130 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03218 100 4XX -0.00004 0.00035 -0.00133 0.00144 0.00000 101 4YY -0.00003 0.00034 0.00215 -0.00092 0.00000 102 4ZZ 0.00000 -0.00033 -0.00046 -0.00030 0.00000 103 4XY -0.00016 0.00176 0.00126 0.00072 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00096 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00101 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00011 -0.00043 -0.00004 0.00000 108 2PX 0.00000 -0.00034 -0.00091 -0.00007 0.00000 109 2PY 0.00000 0.00001 0.00006 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S -0.00002 -0.00099 -0.00407 0.00033 0.00000 112 3PX -0.00016 -0.00004 -0.00276 0.00082 0.00000 113 3PY -0.00004 0.00049 0.00159 -0.00050 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00070 115 4XX 0.00000 0.00002 0.00014 0.00002 0.00000 116 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00005 -0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00001 0.00002 0.00001 0.00000 127 3PX 0.00000 0.00001 0.00005 0.00001 0.00000 128 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 138 11 H 1S 0.00000 -0.00017 -0.00008 -0.00056 0.00000 139 2S 0.00017 -0.00230 -0.00078 -0.00727 0.00000 140 12 H 1S -0.00200 0.03166 0.09075 0.00759 0.00000 141 2S -0.00127 0.01216 0.04759 0.00391 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 -0.00005 -0.00002 -0.00022 0.00000 144 2PX 0.00000 -0.00004 0.00000 -0.00018 0.00000 145 2PY 0.00000 -0.00020 -0.00005 -0.00064 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 147 3S 0.00004 -0.00040 -0.00074 -0.00326 0.00000 148 3PX 0.00004 -0.00049 0.00027 -0.00294 0.00000 149 3PY 0.00007 -0.00086 -0.00099 -0.00021 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 151 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 152 4YY 0.00000 0.00002 -0.00001 0.00013 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 -0.00007 -0.00008 -0.00025 0.00000 163 3PX 0.00000 -0.00009 -0.00002 -0.00029 0.00000 164 3PY 0.00000 -0.00012 -0.00043 0.00009 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00009 -0.00001 0.00046 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00012 0.00010 0.00040 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.23842 82 3PX 0.00000 0.06430 83 3PY 0.00000 0.00000 0.09861 84 3PZ 0.00000 0.00000 0.00000 0.14541 85 4XX 0.00359 0.00000 0.00000 0.00000 0.00152 86 4YY -0.00057 0.00000 0.00000 0.00000 -0.00027 87 4ZZ -0.00604 0.00000 0.00000 0.00000 -0.00004 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00044 -0.00065 -0.00103 0.00000 -0.00004 92 2S 0.00802 0.01418 0.00987 0.00000 0.00047 93 2PX 0.00843 -0.00026 0.01497 0.00000 -0.00097 94 2PY 0.01478 0.00772 -0.00173 0.00000 0.00231 95 2PZ 0.00000 0.00000 0.00000 0.03166 0.00000 96 3S -0.01074 0.01311 -0.00518 0.00000 -0.00021 97 3PX -0.00233 -0.00199 0.00447 0.00000 -0.00070 98 3PY 0.00858 0.00152 -0.00172 0.00000 0.00106 99 3PZ 0.00000 0.00000 0.00000 0.05187 0.00000 100 4XX 0.00095 -0.00097 0.00104 0.00000 0.00011 101 4YY -0.00030 0.00120 -0.00101 0.00000 -0.00030 102 4ZZ -0.00055 -0.00044 -0.00012 0.00000 -0.00001 103 4XY 0.00058 0.00001 -0.00003 0.00000 -0.00001 104 4XZ 0.00000 0.00000 0.00000 0.00068 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00063 0.00000 106 8 C 1S -0.00010 -0.00007 0.00002 0.00000 0.00000 107 2S -0.00048 -0.00254 -0.00034 0.00000 0.00004 108 2PX -0.00089 -0.00225 -0.00112 0.00000 0.00021 109 2PY -0.00061 -0.00047 0.00018 0.00000 -0.00002 110 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 111 3S -0.00062 -0.00791 0.00034 0.00000 0.00044 112 3PX 0.00281 -0.00174 0.00107 0.00000 0.00061 113 3PY 0.00063 0.00147 -0.00186 0.00000 -0.00003 114 3PZ 0.00000 0.00000 0.00000 -0.00365 0.00000 115 4XX 0.00018 0.00045 0.00006 0.00000 0.00000 116 4YY -0.00005 -0.00008 0.00000 0.00000 0.00000 117 4ZZ -0.00002 -0.00004 -0.00001 0.00000 0.00000 118 4XY 0.00007 0.00010 -0.00009 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00025 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00002 0.00005 0.00002 0.00000 0.00000 123 2PX 0.00003 0.00005 0.00004 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00001 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00033 0.00069 0.00026 0.00000 0.00000 127 3PX 0.00040 0.00061 0.00041 0.00000 0.00000 128 3PY 0.00008 0.00012 0.00004 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 130 4XX 0.00000 -0.00001 -0.00001 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S -0.00003 -0.00007 -0.00002 0.00000 0.00000 138 11 H 1S -0.00277 0.00013 -0.00369 0.00000 -0.00002 139 2S -0.00798 -0.00022 -0.01195 0.00000 -0.00050 140 12 H 1S 0.04129 0.05157 0.00642 0.00000 0.00598 141 2S 0.01998 0.04059 0.00303 0.00000 0.00444 142 13 C 1S 0.00008 0.00001 0.00024 0.00000 0.00000 143 2S -0.00177 0.00002 -0.00400 0.00000 0.00000 144 2PX -0.00025 0.00003 0.00089 0.00000 0.00000 145 2PY -0.00324 0.00027 -0.00532 0.00000 -0.00001 146 2PZ 0.00000 0.00000 0.00000 0.00049 0.00000 147 3S -0.00543 0.00009 -0.00126 0.00000 -0.00002 148 3PX -0.00282 -0.00016 0.00004 0.00000 0.00001 149 3PY -0.00618 0.00068 0.00556 0.00000 -0.00010 150 3PZ 0.00000 0.00000 0.00000 0.00066 0.00000 151 4XX -0.00001 -0.00003 -0.00072 0.00000 0.00000 152 4YY 0.00013 0.00007 0.00157 0.00000 0.00000 153 4ZZ 0.00003 -0.00001 0.00004 0.00000 0.00000 154 4XY 0.00010 0.00003 -0.00041 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 157 14 O 1S 0.00000 0.00002 -0.00003 0.00000 0.00000 158 2S 0.00009 -0.00034 0.00058 0.00000 0.00000 159 2PX -0.00041 0.00025 -0.00074 0.00000 0.00000 160 2PY -0.00071 0.00070 0.00218 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 -0.00020 0.00000 162 3S 0.00015 -0.00147 0.00321 0.00000 0.00000 163 3PX -0.00258 0.00099 -0.00255 0.00000 0.00002 164 3PY -0.00454 0.00329 0.00949 0.00000 0.00001 165 3PZ 0.00000 0.00000 0.00000 -0.00157 0.00000 166 4XX -0.00008 0.00003 -0.00011 0.00000 0.00000 167 4YY 0.00007 -0.00002 -0.00001 0.00000 0.00000 168 4ZZ 0.00001 -0.00001 0.00002 0.00000 0.00000 169 4XY -0.00007 0.00005 0.00015 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 172 15 H 1S 0.00002 0.00000 0.00043 0.00000 0.00000 173 2S 0.00035 0.00008 0.00652 0.00000 0.00000 174 16 H 1S 0.00007 -0.00002 0.00025 0.00000 0.00000 175 2S 0.00098 0.00007 0.00313 0.00000 -0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 86 87 88 89 90 86 4YY 0.00091 87 4ZZ 0.00003 0.00064 88 4XY 0.00000 0.00000 0.00104 89 4XZ 0.00000 0.00000 0.00000 0.00037 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 91 7 C 1S -0.00002 0.00000 -0.00018 0.00000 0.00000 92 2S 0.00016 -0.00032 0.00189 0.00000 0.00000 93 2PX 0.00093 -0.00033 0.00133 0.00000 0.00000 94 2PY -0.00106 -0.00037 0.00095 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00126 0.00107 96 3S 0.00054 -0.00051 0.00072 0.00000 0.00000 97 3PX 0.00056 -0.00021 0.00001 0.00000 0.00000 98 3PY -0.00087 -0.00036 -0.00002 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00085 0.00082 100 4XX -0.00018 0.00000 -0.00004 0.00000 0.00000 101 4YY 0.00008 -0.00001 0.00002 0.00000 0.00000 102 4ZZ 0.00000 0.00002 -0.00003 0.00000 0.00000 103 4XY -0.00001 -0.00003 0.00004 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00008 105 4YZ 0.00000 0.00000 0.00000 0.00006 0.00001 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX -0.00002 0.00000 0.00001 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00002 0.00001 111 3S -0.00015 0.00002 0.00000 0.00000 0.00000 112 3PX -0.00021 -0.00004 0.00003 0.00000 0.00000 113 3PY -0.00001 -0.00001 -0.00004 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00012 0.00006 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00010 0.00000 0.00000 0.00000 0.00000 139 2S 0.00078 0.00005 -0.00006 0.00000 0.00000 140 12 H 1S -0.00096 -0.00049 0.00110 0.00000 0.00000 141 2S -0.00202 -0.00033 0.00022 0.00000 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00001 0.00000 0.00001 0.00000 0.00000 144 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00005 0.00000 0.00005 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 147 3S -0.00003 0.00001 0.00011 0.00000 0.00000 148 3PX -0.00005 0.00001 -0.00003 0.00000 0.00000 149 3PY 0.00016 -0.00001 0.00012 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00001 0.00008 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX -0.00003 0.00000 -0.00001 0.00000 0.00000 164 3PY -0.00001 0.00000 -0.00002 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S -0.00001 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00001 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 C 1S 2.05529 92 2S -0.01594 0.31209 93 2PX 0.00000 0.00000 0.40261 94 2PY 0.00000 0.00000 0.00000 0.42027 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.34042 96 3S -0.03064 0.20155 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.07859 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.08481 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.13897 100 4XX -0.00110 -0.00049 0.00000 0.00000 0.00000 101 4YY -0.00140 0.00379 0.00000 0.00000 0.00000 102 4ZZ -0.00060 -0.00979 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 -0.00058 -0.00268 -0.00025 0.00000 107 2S -0.00058 0.01198 0.04240 0.00358 0.00000 108 2PX -0.00239 0.03449 0.07764 0.01160 0.00000 109 2PY -0.00029 0.00456 0.01377 -0.00082 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.02165 111 3S 0.00000 0.01246 0.03011 0.00456 0.00000 112 3PX -0.00090 0.01818 0.00828 0.00366 0.00000 113 3PY 0.00000 -0.00077 0.00301 0.00786 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.02840 115 4XX -0.00020 0.00251 0.00055 0.00122 0.00000 116 4YY 0.00001 -0.00062 -0.00134 0.00005 0.00000 117 4ZZ 0.00000 -0.00031 -0.00048 -0.00009 0.00000 118 4XY -0.00007 0.00064 0.00151 0.00090 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00259 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00002 -0.00010 -0.00001 0.00000 123 2PX 0.00000 -0.00007 -0.00031 -0.00001 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 126 3S 0.00002 -0.00057 -0.00357 -0.00040 0.00000 127 3PX 0.00006 -0.00159 -0.00441 -0.00043 0.00000 128 3PY -0.00001 0.00022 0.00012 0.00009 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00183 130 4XX 0.00000 0.00003 0.00026 0.00000 0.00000 131 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00001 -0.00001 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S -0.00001 0.00019 0.00067 0.00000 0.00000 138 11 H 1S -0.00199 0.03124 0.00386 0.09411 0.00000 139 2S -0.00116 0.01104 0.00262 0.05232 0.00000 140 12 H 1S 0.00000 -0.00019 -0.00060 -0.00007 0.00000 141 2S 0.00020 -0.00277 -0.00737 -0.00072 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00003 0.00003 0.00010 0.00000 148 3PX 0.00000 0.00004 0.00004 0.00010 0.00000 149 3PY 0.00000 0.00004 0.00000 0.00012 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 -0.00001 0.00000 -0.00001 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.24562 97 3PX 0.00000 0.05773 98 3PY 0.00000 0.00000 0.06296 99 3PZ 0.00000 0.00000 0.00000 0.17740 100 4XX -0.00115 0.00000 0.00000 0.00000 0.00098 101 4YY 0.00432 0.00000 0.00000 0.00000 -0.00030 102 4ZZ -0.00640 0.00000 0.00000 0.00000 0.00002 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00047 -0.00230 0.00056 0.00000 -0.00020 107 2S 0.01263 0.02696 0.00049 0.00000 0.00261 108 2PX 0.02613 0.01346 0.00392 0.00000 0.00217 109 2PY 0.00325 0.00737 0.00543 0.00000 0.00117 110 2PZ 0.00000 0.00000 0.00000 0.03355 0.00000 111 3S 0.01001 0.02029 0.00264 0.00000 0.00254 112 3PX 0.00440 0.00058 0.00044 0.00000 0.00105 113 3PY -0.00020 0.00098 0.00392 0.00000 -0.00008 114 3PZ 0.00000 0.00000 0.00000 0.04840 0.00000 115 4XX 0.00310 0.00077 0.00008 0.00000 0.00008 116 4YY -0.00201 -0.00177 -0.00017 0.00000 -0.00005 117 4ZZ -0.00047 -0.00053 0.00004 0.00000 -0.00005 118 4XY 0.00039 0.00008 0.00025 0.00000 -0.00007 119 4XZ 0.00000 0.00000 0.00000 0.00196 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 121 9 O 1S 0.00013 0.00004 -0.00002 0.00000 0.00000 122 2S -0.00228 -0.00060 0.00033 0.00000 0.00000 123 2PX -0.00236 -0.00167 0.00017 0.00000 0.00002 124 2PY 0.00039 0.00049 -0.00043 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00184 0.00000 126 3S -0.01085 -0.00627 0.00024 0.00000 0.00002 127 3PX -0.00897 -0.00428 0.00018 0.00000 0.00035 128 3PY 0.00196 0.00167 -0.00192 0.00000 0.00008 129 3PZ 0.00000 0.00000 0.00000 -0.01116 0.00000 130 4XX 0.00016 0.00078 0.00001 0.00000 0.00000 131 4YY 0.00011 0.00000 0.00004 0.00000 0.00000 132 4ZZ -0.00003 -0.00007 -0.00003 0.00000 0.00000 133 4XY -0.00008 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 136 10 H 1S 0.00021 0.00041 0.00000 0.00000 0.00000 137 2S 0.00142 0.00223 0.00000 0.00000 0.00001 138 11 H 1S 0.04104 0.00287 0.05121 0.00000 -0.00097 139 2S 0.02159 0.00297 0.03919 0.00000 -0.00246 140 12 H 1S -0.00354 -0.00333 -0.00010 0.00000 0.00011 141 2S -0.00789 -0.00830 -0.00034 0.00000 0.00077 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00001 0.00001 0.00003 0.00000 0.00000 144 2PX 0.00004 0.00004 0.00002 0.00000 0.00000 145 2PY 0.00004 0.00007 0.00010 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 147 3S 0.00046 0.00047 0.00079 0.00000 0.00000 148 3PX 0.00054 0.00029 0.00065 0.00000 0.00000 149 3PY 0.00081 0.00062 0.00101 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 -0.00028 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY -0.00001 -0.00001 -0.00001 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00001 0.00002 0.00001 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00002 0.00010 0.00000 0.00000 0.00000 163 3PX 0.00002 -0.00003 0.00006 0.00000 0.00000 164 3PY 0.00019 0.00031 0.00017 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00004 0.00002 0.00002 0.00000 0.00000 174 16 H 1S 0.00001 0.00000 0.00002 0.00000 0.00000 175 2S 0.00018 -0.00002 0.00028 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00164 102 4ZZ -0.00005 0.00070 103 4XY 0.00000 0.00000 0.00075 104 4XZ 0.00000 0.00000 0.00000 0.00065 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00035 106 8 C 1S 0.00001 0.00000 -0.00006 0.00000 0.00000 107 2S -0.00054 -0.00035 0.00080 0.00000 0.00000 108 2PX -0.00122 -0.00077 0.00129 0.00000 0.00000 109 2PY 0.00005 -0.00007 0.00042 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00192 0.00023 111 3S -0.00166 -0.00062 0.00026 0.00000 0.00000 112 3PX -0.00129 -0.00067 0.00003 0.00000 0.00000 113 3PY 0.00005 0.00004 -0.00011 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00118 0.00012 115 4XX -0.00006 -0.00004 -0.00008 0.00000 0.00000 116 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 118 4XY -0.00002 -0.00001 -0.00011 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 120 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00001 0.00005 0.00000 0.00000 127 3PX -0.00008 0.00002 0.00012 0.00000 0.00000 128 3PY -0.00001 0.00000 -0.00005 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S -0.00001 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00660 -0.00052 0.00043 0.00000 0.00000 139 2S 0.00511 -0.00031 0.00008 0.00000 0.00000 140 12 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 141 2S -0.00043 0.00005 -0.00006 0.00000 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 8 C 1S 2.05481 107 2S -0.01688 0.33119 108 2PX 0.00000 0.00000 0.40106 109 2PY 0.00000 0.00000 0.00000 0.39581 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.33944 111 3S -0.02851 0.19190 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.04451 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.01651 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.11615 115 4XX -0.00108 0.00027 0.00000 0.00000 0.00000 116 4YY -0.00106 -0.00017 0.00000 0.00000 0.00000 117 4ZZ -0.00054 -0.01045 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 -0.00010 -0.00061 -0.00047 0.00000 122 2S -0.00003 0.00120 0.00959 0.00812 0.00000 123 2PX -0.00032 0.01204 0.01721 0.02428 0.00000 124 2PY -0.00029 0.01092 0.02549 0.01186 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00524 126 3S -0.00089 -0.00343 0.01801 0.00999 0.00000 127 3PX -0.00301 0.02219 0.00756 0.02941 0.00000 128 3PY -0.00299 0.02269 0.03016 0.00306 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00687 130 4XX 0.00002 -0.00027 -0.00206 0.00079 0.00000 131 4YY -0.00008 0.00147 0.00424 0.00038 0.00000 132 4ZZ 0.00001 -0.00057 -0.00065 -0.00033 0.00000 133 4XY -0.00029 0.00228 0.00175 0.00124 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00088 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 136 10 H 1S 0.00000 -0.00051 -0.00178 -0.00013 0.00000 137 2S 0.00017 -0.00239 -0.00938 0.00028 0.00000 138 11 H 1S 0.00000 -0.00020 -0.00055 -0.00025 0.00000 139 2S 0.00029 -0.00375 -0.00518 -0.00491 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00012 0.00037 -0.00001 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 -0.00001 0.00001 0.00000 149 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00012 -0.00002 0.00035 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00001 111 112 113 114 115 111 3S 0.20382 112 3PX 0.00000 0.04149 113 3PY 0.00000 0.00000 0.03897 114 3PZ 0.00000 0.00000 0.00000 0.12425 115 4XX 0.00084 0.00000 0.00000 0.00000 0.00172 116 4YY -0.00111 0.00000 0.00000 0.00000 -0.00044 117 4ZZ -0.00560 0.00000 0.00000 0.00000 -0.00003 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00067 0.00111 0.00004 0.00000 -0.00002 122 2S -0.00983 -0.01270 -0.00175 0.00000 0.00038 123 2PX 0.00557 0.00009 0.00124 0.00000 -0.00106 124 2PY 0.00847 0.00230 0.00174 0.00000 0.00412 125 2PZ 0.00000 0.00000 0.00000 0.00529 0.00000 126 3S -0.02997 -0.02293 -0.00134 0.00000 0.00003 127 3PX 0.00904 -0.00088 0.00109 0.00000 -0.00123 128 3PY 0.01877 0.00238 0.01247 0.00000 0.00625 129 3PZ 0.00000 0.00000 0.00000 0.00281 0.00000 130 4XX -0.00054 -0.00104 0.00081 0.00000 0.00004 131 4YY 0.00175 0.00119 -0.00157 0.00000 0.00041 132 4ZZ -0.00099 0.00013 0.00116 0.00000 -0.00007 133 4XY 0.00058 0.00000 -0.00001 0.00000 -0.00020 134 4XZ 0.00000 0.00000 0.00000 0.00049 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 136 10 H 1S -0.00190 -0.00516 -0.00177 0.00000 0.00054 137 2S -0.00405 -0.00822 -0.00004 0.00000 0.00081 138 11 H 1S -0.00315 -0.00238 0.00253 0.00000 -0.00002 139 2S -0.01157 -0.00729 0.00504 0.00000 -0.00054 140 12 H 1S 0.00010 0.00019 -0.00001 0.00000 0.00000 141 2S 0.00112 0.00131 -0.00011 0.00000 -0.00001 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00001 0.00000 0.00000 144 2PX 0.00001 -0.00001 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00001 0.00010 0.00004 0.00000 0.00000 148 3PX 0.00005 -0.00007 0.00002 0.00000 0.00000 149 3PY 0.00000 0.00012 -0.00009 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S -0.00001 -0.00003 -0.00004 0.00000 0.00000 174 16 H 1S 0.00006 -0.00003 0.00009 0.00000 0.00000 175 2S 0.00081 -0.00026 0.00086 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S -0.00002 0.00009 -0.00004 0.00000 0.00000 178 18 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 179 2S -0.00010 -0.00011 -0.00011 0.00013 0.00000 180 19 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 181 2S -0.00010 -0.00011 -0.00011 0.00013 0.00000 116 117 118 119 120 116 4YY 0.00175 117 4ZZ -0.00001 0.00084 118 4XY 0.00000 0.00000 0.00219 119 4XZ 0.00000 0.00000 0.00000 0.00176 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 121 9 O 1S -0.00004 0.00000 -0.00021 0.00000 0.00000 122 2S 0.00094 -0.00016 0.00322 0.00000 0.00000 123 2PX 0.00262 -0.00027 0.00319 0.00000 0.00000 124 2PY -0.00122 -0.00024 0.00141 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00252 0.00195 126 3S 0.00300 -0.00092 0.00308 0.00000 0.00000 127 3PX 0.00328 -0.00122 0.00074 0.00000 0.00000 128 3PY -0.00249 -0.00119 0.00021 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00392 0.00306 130 4XX -0.00012 0.00001 -0.00006 0.00000 0.00000 131 4YY -0.00009 -0.00004 0.00006 0.00000 0.00000 132 4ZZ 0.00003 0.00003 -0.00006 0.00000 0.00000 133 4XY 0.00018 -0.00007 0.00018 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00005 135 4YZ 0.00000 0.00000 0.00000 0.00030 0.00013 136 10 H 1S -0.00009 0.00000 -0.00005 0.00000 0.00000 137 2S -0.00069 0.00013 -0.00010 0.00000 0.00000 138 11 H 1S 0.00004 0.00000 0.00010 0.00000 0.00000 139 2S 0.00063 0.00010 0.00032 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00001 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 9 O 1S 2.07723 122 2S -0.04179 0.49813 123 2PX 0.00000 0.00000 0.54384 124 2PY 0.00000 0.00000 0.00000 0.67175 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.79177 126 3S -0.04022 0.43219 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15317 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.22769 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.29864 130 4XX -0.00061 0.00816 0.00000 0.00000 0.00000 131 4YY -0.00028 -0.00446 0.00000 0.00000 0.00000 132 4ZZ -0.00025 -0.00450 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S -0.00110 0.01789 0.06412 0.02250 0.00000 137 2S 0.00076 -0.01025 0.01421 0.00413 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00002 -0.00025 0.00024 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.66659 127 3PX 0.00000 0.17446 128 3PY 0.00000 0.00000 0.30852 129 3PZ 0.00000 0.00000 0.00000 0.45293 130 4XX 0.01098 0.00000 0.00000 0.00000 0.00143 131 4YY -0.00965 0.00000 0.00000 0.00000 -0.00024 132 4ZZ -0.00507 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.01996 0.07204 0.03270 0.00000 0.00381 137 2S -0.03198 0.02392 0.01025 0.00000 0.00133 138 11 H 1S -0.00020 -0.00049 0.00005 0.00000 0.00000 139 2S -0.00031 -0.00202 0.00136 0.00000 -0.00006 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S -0.00001 -0.00003 0.00000 0.00000 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00001 0.00000 -0.00003 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00001 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00282 132 4ZZ -0.00032 0.00076 133 4XY 0.00000 0.00000 0.00269 134 4XZ 0.00000 0.00000 0.00000 0.00018 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00225 136 10 H 1S 0.00257 -0.00104 0.00569 0.00000 0.00000 137 2S 0.00138 -0.00037 0.00042 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S -0.00002 0.00003 0.00001 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 10 H 1S 0.18238 137 2S 0.04372 0.04115 138 11 H 1S 0.00000 0.00000 0.21016 139 2S -0.00002 -0.00024 0.09535 0.11800 140 12 H 1S 0.00000 0.00000 -0.00001 -0.00065 0.20890 141 2S 0.00000 0.00000 -0.00054 -0.00244 0.09025 142 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 144 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S 0.00000 0.00000 0.00000 -0.00004 -0.00042 148 3PX 0.00000 0.00000 0.00000 -0.00002 0.00004 149 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00105 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00005 164 3PY 0.00000 0.00000 0.00000 0.00000 -0.00019 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 -0.00001 0.00000 0.00001 0.00000 176 17 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 177 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00008 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00008 0.00000 0.00000 0.00000 141 142 143 144 145 141 2S 0.11176 142 13 C 1S 0.00002 2.05639 143 2S -0.00070 -0.01824 0.34336 144 2PX 0.00002 0.00000 0.00000 0.41795 145 2PY -0.00163 0.00000 0.00000 0.00000 0.42031 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S -0.00171 -0.02494 0.20015 0.00000 0.00000 148 3PX -0.00021 0.00000 0.00000 0.03718 0.00000 149 3PY -0.00238 0.00000 0.00000 0.00000 0.06724 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX 0.00000 -0.00113 0.00164 0.00000 0.00000 152 4YY 0.00005 -0.00120 -0.00024 0.00000 0.00000 153 4ZZ 0.00000 -0.00063 -0.00982 0.00000 0.00000 154 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S -0.00002 0.00000 -0.00030 -0.00209 -0.00012 158 2S 0.00030 -0.00019 0.00464 0.03036 0.00176 159 2PX -0.00004 -0.00190 0.04309 0.09557 0.00797 160 2PY 0.00131 -0.00009 0.00265 0.00772 0.00430 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00279 -0.00022 -0.01509 0.00022 0.00019 163 3PX 0.00017 -0.00762 0.05979 0.04670 0.00586 164 3PY 0.00710 -0.00030 0.00379 0.00509 0.00090 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -0.00006 -0.00075 0.00659 0.00892 0.00170 167 4YY -0.00004 0.00002 -0.00073 -0.00082 0.00011 168 4ZZ -0.00001 0.00001 -0.00071 -0.00094 -0.00006 169 4XY 0.00004 -0.00011 0.00062 0.00129 0.00216 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00002 -0.00173 0.02890 0.00770 0.08346 173 2S 0.00048 -0.00079 0.00756 0.00389 0.05556 174 16 H 1S 0.00000 0.00000 -0.00001 -0.00003 0.00000 175 2S -0.00012 0.00001 -0.00039 -0.00109 0.00018 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 2PZ 0.26231 147 3S 0.00000 0.25946 148 3PX 0.00000 0.00000 0.04893 149 3PY 0.00000 0.00000 0.00000 0.05453 150 3PZ 0.08655 0.00000 0.00000 0.00000 0.08843 151 4XX 0.00000 -0.00591 0.00000 0.00000 0.00000 152 4YY 0.00000 0.00756 0.00000 0.00000 0.00000 153 4ZZ 0.00000 -0.00416 0.00000 0.00000 0.00000 154 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S 0.00000 0.00147 0.00011 0.00010 0.00000 158 2S 0.00000 -0.02239 -0.00188 -0.00124 0.00000 159 2PX 0.00000 0.01368 -0.00038 0.00064 0.00000 160 2PY 0.00000 -0.00259 0.00612 0.01822 0.00000 161 2PZ 0.03044 0.00000 0.00000 0.00000 0.03042 162 3S 0.00000 -0.05693 -0.01665 -0.00103 0.00000 163 3PX 0.00000 0.02623 -0.00016 0.00128 0.00000 164 3PY 0.00000 -0.00706 0.01047 0.03848 0.00000 165 3PZ 0.06072 0.00000 0.00000 0.00000 0.06724 166 4XX 0.00000 0.00315 -0.00018 0.00026 0.00000 167 4YY 0.00000 -0.00078 0.00135 -0.00015 0.00000 168 4ZZ 0.00000 -0.00074 0.00048 0.00000 0.00000 169 4XY 0.00000 -0.00002 0.00006 0.00122 0.00000 170 4XZ 0.00604 0.00000 0.00000 0.00000 0.00235 171 4YZ 0.00027 0.00000 0.00000 0.00000 0.00011 172 15 H 1S 0.00000 0.05657 0.00916 0.02757 0.00000 173 2S 0.00000 0.06175 0.00870 0.01459 0.00000 174 16 H 1S 0.00000 -0.00051 -0.00024 -0.00010 0.00000 175 2S 0.00000 -0.00165 -0.00062 -0.00014 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 4XX 0.00236 152 4YY -0.00072 0.00281 153 4ZZ -0.00015 0.00015 0.00085 154 4XY 0.00000 0.00000 0.00000 0.00455 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00231 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 O 1S -0.00065 0.00002 0.00000 -0.00010 0.00000 158 2S 0.00707 -0.00082 -0.00045 0.00090 0.00000 159 2PX 0.00204 -0.00119 -0.00100 0.00275 0.00000 160 2PY 0.00298 0.00063 -0.00002 0.00647 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00570 162 3S 0.00764 -0.00176 -0.00118 0.00063 0.00000 163 3PX 0.00062 -0.00225 -0.00288 0.00069 0.00000 164 3PY 0.00269 -0.00065 0.00001 0.00800 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00557 166 4XX 0.00017 -0.00020 -0.00019 0.00018 0.00000 167 4YY -0.00004 0.00001 0.00002 0.00005 0.00000 168 4ZZ -0.00004 0.00001 0.00004 -0.00003 0.00000 169 4XY 0.00019 0.00005 -0.00002 0.00043 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00078 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 172 15 H 1S -0.00161 0.00724 -0.00035 0.00259 0.00000 173 2S -0.00507 0.00839 -0.00015 0.00092 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00012 0.00006 -0.00001 0.00003 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 4YZ 0.00025 157 14 O 1S 0.00000 2.08130 158 2S 0.00000 -0.04342 0.50852 159 2PX 0.00000 0.00000 0.00000 0.62017 160 2PY 0.00000 0.00000 0.00000 0.00000 0.81300 161 2PZ 0.00021 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 -0.04100 0.43621 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.16962 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.27950 165 3PZ 0.00017 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 -0.00027 -0.00332 0.00000 0.00000 167 4YY 0.00000 -0.00026 -0.00430 0.00000 0.00000 168 4ZZ 0.00000 -0.00035 -0.00145 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00005 0.00000 0.00000 0.00000 0.00000 171 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 0.00000 -0.00007 -0.00009 -0.00037 173 2S 0.00000 0.00005 -0.00128 -0.00175 -0.00925 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00001 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 2PZ 0.53130 162 3S 0.00000 0.71278 163 3PX 0.00000 0.00000 0.18822 164 3PY 0.00000 0.00000 0.00000 0.38731 165 3PZ 0.17746 0.00000 0.00000 0.00000 0.23750 166 4XX 0.00000 -0.01266 0.00000 0.00000 0.00000 167 4YY 0.00000 -0.00553 0.00000 0.00000 0.00000 168 4ZZ 0.00000 -0.00049 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S 0.00000 -0.00023 -0.00048 -0.00798 0.00000 173 2S 0.00000 0.00430 -0.00187 -0.03677 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00002 0.00009 -0.00004 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 4XX 0.00272 167 4YY -0.00017 0.00061 168 4ZZ -0.00017 0.00010 0.00025 169 4XY 0.00000 0.00000 0.00000 0.00170 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00246 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 H 1S -0.00005 0.00001 0.00000 0.00003 0.00000 173 2S -0.00056 -0.00005 0.00001 -0.00027 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4YZ 0.00012 172 15 H 1S 0.00000 0.21865 173 2S 0.00000 0.12435 0.20705 174 16 H 1S 0.00000 0.00000 0.00070 0.20969 175 2S 0.00000 0.00083 0.00689 0.09845 0.12778 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 177 2S 0.00000 0.00000 0.00000 0.00002 -0.00004 178 18 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00026 179 2S 0.00000 0.00000 -0.00001 -0.00023 0.00091 180 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00026 181 2S 0.00000 0.00000 -0.00001 -0.00023 0.00091 176 177 178 179 180 176 17 H 1S 0.21223 177 2S 0.09201 0.10021 178 18 H 1S -0.00045 -0.00555 0.21188 179 2S -0.00627 -0.01515 0.10329 0.14022 180 19 H 1S -0.00045 -0.00555 -0.00054 -0.00833 0.21188 181 2S -0.00627 -0.01515 -0.00833 -0.02738 0.10329 181 181 2S 0.14022 Gross orbital populations: 1 1 1 C 1S 1.99350 2 2S 0.66653 3 2PX 0.73570 4 2PY 0.57032 5 2PZ 0.74697 6 3S 0.59299 7 3PX 0.36654 8 3PY 0.15172 9 3PZ 0.35174 10 4XX 0.01305 11 4YY 0.01393 12 4ZZ 0.00859 13 4XY 0.00923 14 4XZ 0.00383 15 4YZ 0.01803 16 2 O 1S 1.99413 17 2S 0.87629 18 2PX 0.88657 19 2PY 0.90447 20 2PZ 1.12319 21 3S 1.03399 22 3PX 0.51089 23 3PY 0.52133 24 3PZ 0.71527 25 4XX 0.00850 26 4YY 0.00672 27 4ZZ -0.01679 28 4XY 0.00557 29 4XZ 0.00484 30 4YZ 0.00340 31 3 C 1S 1.99372 32 2S 0.69274 33 2PX 0.63447 34 2PY 0.76992 35 2PZ 0.61765 36 3S 0.37942 37 3PX 0.00772 38 3PY 0.11773 39 3PZ 0.41584 40 4XX 0.01974 41 4YY 0.00842 42 4ZZ -0.02312 43 4XY 0.01589 44 4XZ 0.01627 45 4YZ 0.00588 46 4 C 1S 1.99355 47 2S 0.69001 48 2PX 0.75230 49 2PY 0.74142 50 2PZ 0.57605 51 3S 0.48356 52 3PX 0.26106 53 3PY 0.26347 54 3PZ 0.47183 55 4XX 0.00471 56 4YY 0.01601 57 4ZZ -0.02195 58 4XY 0.01046 59 4XZ 0.00709 60 4YZ 0.00246 61 5 C 1S 1.99357 62 2S 0.69147 63 2PX 0.73598 64 2PY 0.75030 65 2PZ 0.59669 66 3S 0.47980 67 3PX 0.16193 68 3PY 0.11652 69 3PZ 0.44587 70 4XX 0.00617 71 4YY 0.00596 72 4ZZ -0.02104 73 4XY 0.01288 74 4XZ 0.00510 75 4YZ 0.00480 76 6 C 1S 1.99358 77 2S 0.69575 78 2PX 0.75950 79 2PY 0.75138 80 2PZ 0.54173 81 3S 0.52378 82 3PX 0.27345 83 3PY 0.21251 84 3PZ 0.41054 85 4XX 0.01651 86 4YY 0.00433 87 4ZZ -0.02049 88 4XY 0.01049 89 4XZ 0.00281 90 4YZ 0.00651 91 7 C 1S 1.99354 92 2S 0.69030 93 2PX 0.74089 94 2PY 0.75357 95 2PZ 0.58312 96 3S 0.50885 97 3PX 0.18948 98 3PY 0.25956 99 3PZ 0.45682 100 4XX 0.00546 101 4YY 0.01764 102 4ZZ -0.02152 103 4XY 0.00837 104 4XZ 0.00558 105 4YZ 0.00255 106 8 C 1S 1.99376 107 2S 0.70103 108 2PX 0.72056 109 2PY 0.70990 110 2PZ 0.57330 111 3S 0.39538 112 3PX 0.09598 113 3PY 0.07504 114 3PZ 0.37606 115 4XX 0.01199 116 4YY 0.01191 117 4ZZ -0.02230 118 4XY 0.02049 119 4XZ 0.01320 120 4YZ 0.01099 121 9 O 1S 1.99415 122 2S 0.89269 123 2PX 0.83502 124 2PY 0.98100 125 2PZ 1.10202 126 3S 1.00011 127 3PX 0.46490 128 3PY 0.62048 129 3PZ 0.74558 130 4XX 0.02340 131 4YY -0.00107 132 4ZZ -0.01192 133 4XY 0.01442 134 4XZ 0.00171 135 4YZ 0.00450 136 10 H 1S 0.45322 137 2S 0.09339 138 11 H 1S 0.52192 139 2S 0.29217 140 12 H 1S 0.51963 141 2S 0.28146 142 13 C 1S 1.99362 143 2S 0.71444 144 2PX 0.73595 145 2PY 0.73829 146 2PZ 0.46308 147 3S 0.45611 148 3PX 0.08990 149 3PY 0.22319 150 3PZ 0.29850 151 4XX 0.02031 152 4YY 0.01192 153 4ZZ -0.02023 154 4XY 0.03707 155 4XZ 0.01707 156 4YZ 0.00193 157 14 O 1S 1.99438 158 2S 0.91057 159 2PX 0.94274 160 2PY 1.12583 161 2PZ 0.77398 162 3S 1.00885 163 3PX 0.45108 164 3PY 0.66986 165 3PZ 0.53799 166 4XX 0.00473 167 4YY -0.01023 168 4ZZ -0.00399 169 4XY 0.00710 170 4XZ 0.01156 171 4YZ 0.00057 172 15 H 1S 0.53182 173 2S 0.35127 174 16 H 1S 0.52172 175 2S 0.30594 176 17 H 1S 0.52672 177 2S 0.27797 178 18 H 1S 0.52575 179 2S 0.30143 180 19 H 1S 0.52575 181 2S 0.30143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.912794 0.227623 -0.047416 -0.004854 0.000179 0.000021 2 O 0.227623 8.324667 0.244960 -0.068252 0.003180 0.000204 3 C -0.047416 0.244960 4.751024 0.452404 -0.000823 -0.035404 4 C -0.004854 -0.068252 0.452404 5.212798 0.456603 -0.070300 5 C 0.000179 0.003180 -0.000823 0.456603 5.076447 0.527547 6 C 0.000021 0.000204 -0.035404 -0.070300 0.527547 4.967933 7 C -0.000149 0.003290 -0.053182 -0.041215 -0.033154 0.503149 8 C 0.004329 -0.057891 0.475186 -0.040776 -0.030789 -0.024690 9 O 0.000199 -0.011768 -0.070099 0.005900 -0.000144 0.003242 10 H -0.000977 0.024324 -0.012409 0.001381 -0.000085 -0.000133 11 H 0.000003 -0.000051 0.006496 0.000149 0.003228 -0.037123 12 H 0.000000 0.000002 0.000355 0.006105 -0.036262 0.361220 13 C -0.000009 -0.000033 0.003455 -0.025219 0.271519 -0.030592 14 O 0.000000 0.000000 -0.000072 0.003014 -0.086870 0.004310 15 H -0.000003 0.000003 0.000436 0.003206 -0.129953 0.007928 16 H 0.006013 -0.006121 -0.037388 0.352132 -0.034364 0.005082 17 H 0.391754 -0.031833 0.003103 0.000161 0.000005 0.000000 18 H 0.376578 -0.036967 -0.004167 0.004406 -0.000132 -0.000005 19 H 0.376578 -0.036967 -0.004167 0.004406 -0.000132 -0.000005 7 8 9 10 11 12 1 C -0.000149 0.004329 0.000199 -0.000977 0.000003 0.000000 2 O 0.003290 -0.057891 -0.011768 0.024324 -0.000051 0.000002 3 C -0.053182 0.475186 -0.070099 -0.012409 0.006496 0.000355 4 C -0.041215 -0.040776 0.005900 0.001381 0.000149 0.006105 5 C -0.033154 -0.030789 -0.000144 -0.000085 0.003228 -0.036262 6 C 0.503149 -0.024690 0.003242 -0.000133 -0.037123 0.361220 7 C 4.967889 0.568704 -0.058062 0.005129 0.358852 -0.034611 8 C 0.568704 4.549182 0.304295 -0.034319 -0.030716 0.003063 9 O -0.058062 0.304295 8.242226 0.252947 -0.001631 -0.000043 10 H 0.005129 -0.034319 0.252947 0.310976 -0.000262 0.000004 11 H 0.358852 -0.030716 -0.001631 -0.000262 0.518857 -0.003645 12 H -0.034611 0.003063 -0.000043 0.000004 -0.003645 0.501153 13 C 0.006156 0.000167 0.000000 0.000000 -0.000092 -0.007975 14 O 0.000896 -0.000017 0.000000 0.000000 0.000004 0.011363 15 H 0.000074 -0.000076 0.000000 0.000000 0.000003 0.000494 16 H 0.000451 0.001974 -0.000041 -0.000012 0.000014 -0.000129 17 H 0.000005 0.000025 0.000007 -0.000112 0.000000 0.000000 18 H -0.000007 -0.000194 -0.000017 0.000082 0.000000 0.000000 19 H -0.000007 -0.000194 -0.000017 0.000082 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000009 0.000000 -0.000003 0.006013 0.391754 0.376578 2 O -0.000033 0.000000 0.000003 -0.006121 -0.031833 -0.036967 3 C 0.003455 -0.000072 0.000436 -0.037388 0.003103 -0.004167 4 C -0.025219 0.003014 0.003206 0.352132 0.000161 0.004406 5 C 0.271519 -0.086870 -0.129953 -0.034364 0.000005 -0.000132 6 C -0.030592 0.004310 0.007928 0.005082 0.000000 -0.000005 7 C 0.006156 0.000896 0.000074 0.000451 0.000005 -0.000007 8 C 0.000167 -0.000017 -0.000076 0.001974 0.000025 -0.000194 9 O 0.000000 0.000000 0.000000 -0.000041 0.000007 -0.000017 10 H 0.000000 0.000000 0.000000 -0.000012 -0.000112 0.000082 11 H -0.000092 0.000004 0.000003 0.000014 0.000000 0.000000 12 H -0.007975 0.011363 0.000494 -0.000129 0.000000 0.000000 13 C 4.631505 0.562055 0.374842 -0.004630 0.000000 0.000000 14 O 0.562055 7.986936 -0.056671 0.000073 0.000000 0.000000 15 H 0.374842 -0.056671 0.674401 0.008420 0.000000 -0.000006 16 H -0.004630 0.000073 0.008420 0.534361 -0.000031 0.000929 17 H 0.000000 0.000000 0.000000 -0.000031 0.496451 -0.027421 18 H 0.000000 0.000000 -0.000006 0.000929 -0.027421 0.558675 19 H 0.000000 0.000000 -0.000006 0.000929 -0.027421 -0.044575 19 1 C 0.376578 2 O -0.036967 3 C -0.004167 4 C 0.004406 5 C -0.000132 6 C -0.000005 7 C -0.000007 8 C -0.000194 9 O -0.000017 10 H 0.000082 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 O 0.000000 15 H -0.000006 16 H 0.000929 17 H -0.027421 18 H -0.044575 19 H 0.558675 Mulliken charges: 1 1 C -0.242664 2 O -0.578371 3 C 0.327708 4 C -0.252051 5 C 0.014001 6 C -0.182385 7 C -0.194208 8 C 0.312735 9 O -0.666993 10 H 0.453385 11 H 0.185913 12 H 0.198906 13 C 0.218851 14 O -0.425023 15 H 0.116908 16 H 0.172338 17 H 0.195308 18 H 0.172821 19 H 0.172821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298286 2 O -0.578371 3 C 0.327708 4 C -0.079712 5 C 0.014001 6 C 0.016521 7 C -0.008295 8 C 0.312735 9 O -0.213608 13 C 0.335759 14 O -0.425023 Electronic spatial extent (au): = 1919.5913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5158 Y= 1.7293 Z= 0.0000 Tot= 4.8356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5234 YY= -59.2387 ZZ= -64.9081 XY= -9.1800 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3000 YY= 4.9847 ZZ= -0.6847 XY= -9.1800 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -99.1741 YYY= 14.3672 ZZZ= 0.0000 XYY= -4.2054 XXY= -15.3144 XXZ= 0.0000 XZZ= -2.6882 YZZ= 1.6549 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1664.9860 YYYY= -787.6674 ZZZZ= -67.9720 XXXY= -177.9176 XXXZ= 0.0000 YYYX= -115.7253 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -371.7097 XXZZ= -267.3339 YYZZ= -146.4923 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -23.3911 N-N= 5.834608885028D+02 E-N=-2.415325970528D+03 KE= 5.307226316813D+02 Symmetry A' KE= 5.095410181714D+02 Symmetry A" KE= 2.118161350989D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.695763 29.104694 2 O -19.676993 29.105334 3 O -19.633768 29.107123 4 O -10.632846 15.931749 5 O -10.625935 15.931378 6 O -10.623636 15.935392 7 O -10.619429 15.933976 8 O -10.571615 15.929161 9 O -10.559841 15.924802 10 O -10.558190 15.932009 11 O -10.557240 15.931743 12 O -1.221147 2.427921 13 O -1.186167 2.604935 14 O -1.161163 2.651887 15 O -0.969949 1.565447 16 O -0.870526 1.734867 17 O -0.863073 1.640821 18 O -0.809709 1.634322 19 O -0.740879 1.731336 20 O -0.705861 1.488812 21 O -0.661997 1.699600 22 O -0.646933 1.609351 23 O -0.593310 1.706807 24 O -0.580514 1.596900 25 O -0.571324 1.334131 26 O -0.557465 1.458327 27 O -0.530274 1.439030 28 O -0.513362 1.880432 29 O -0.503001 1.861721 30 O -0.502212 1.383105 31 O -0.472661 1.750952 32 O -0.468104 1.575726 33 O -0.461301 1.719562 34 O -0.430367 1.989982 35 O -0.428610 1.780149 36 O -0.416677 1.666224 37 O -0.394802 1.544315 38 O -0.322653 2.143909 39 O -0.308453 1.299765 40 O -0.271847 1.673616 41 V -0.013268 1.663661 42 V 0.032383 1.430417 43 V 0.101167 1.770736 44 V 0.112879 1.655403 45 V 0.128116 0.969580 46 V 0.161929 1.020584 47 V 0.165140 1.177668 48 V 0.190617 1.048094 49 V 0.194920 1.599167 50 V 0.199441 1.020376 51 V 0.220502 1.228472 52 V 0.229338 1.827280 53 V 0.230826 1.258801 54 V 0.263116 2.056113 55 V 0.286711 1.791800 56 V 0.317478 1.697134 57 V 0.340479 1.944395 58 V 0.388150 2.179801 59 V 0.391436 1.770688 60 V 0.427307 2.394633 61 V 0.442212 2.221255 62 V 0.545444 2.210300 63 V 0.546846 1.964947 64 V 0.552779 2.093378 65 V 0.564447 2.080367 66 V 0.576210 1.857445 67 V 0.577685 1.888963 68 V 0.592889 1.952913 69 V 0.610571 1.960518 70 V 0.614686 2.308339 71 V 0.639152 2.283086 72 V 0.651518 2.071758 73 V 0.668311 2.298657 74 V 0.681546 2.609402 75 V 0.688517 2.437896 76 V 0.690138 2.181321 77 V 0.708017 2.242234 78 V 0.763214 2.299912 79 V 0.769190 2.264934 80 V 0.783844 3.214950 81 V 0.805533 2.719000 82 V 0.833213 2.322506 83 V 0.866541 2.523348 84 V 0.876183 2.853974 85 V 0.887796 2.719549 86 V 0.896268 2.820116 87 V 0.913775 2.543702 88 V 0.913852 2.564723 89 V 0.937454 2.594713 90 V 0.958076 2.806816 91 V 0.978926 2.721671 92 V 0.991414 2.629599 93 V 1.011627 2.549867 94 V 1.012008 3.451092 95 V 1.019944 2.477388 96 V 1.045924 2.677246 97 V 1.055194 2.434996 98 V 1.081141 3.533285 99 V 1.116655 2.603147 100 V 1.123938 3.459753 101 V 1.132088 2.580507 102 V 1.148005 2.827163 103 V 1.167415 2.512570 104 V 1.240998 2.880178 105 V 1.269676 2.834052 106 V 1.276347 2.404184 107 V 1.307256 2.765561 108 V 1.331094 2.880580 109 V 1.360338 2.464597 110 V 1.384573 2.856695 111 V 1.394618 2.521314 112 V 1.400449 2.694219 113 V 1.445189 2.585054 114 V 1.466038 2.762049 115 V 1.478925 2.600662 116 V 1.525718 2.664394 117 V 1.538994 2.981324 118 V 1.544896 2.659995 119 V 1.601051 2.773046 120 V 1.656593 2.810040 121 V 1.708726 2.958330 122 V 1.747999 2.982501 123 V 1.773857 2.817122 124 V 1.789610 3.106901 125 V 1.803709 3.151812 126 V 1.807886 2.858812 127 V 1.827131 3.184253 128 V 1.885754 3.085314 129 V 1.905374 3.557273 130 V 1.923694 3.309571 131 V 1.925132 3.102027 132 V 1.969729 3.236136 133 V 1.991000 3.465035 134 V 2.013816 3.125867 135 V 2.022864 3.577963 136 V 2.057838 3.496358 137 V 2.099414 3.557738 138 V 2.115054 3.298221 139 V 2.120743 3.572391 140 V 2.155333 3.827062 141 V 2.160365 3.707584 142 V 2.172930 3.429744 143 V 2.268052 3.501671 144 V 2.268776 3.709071 145 V 2.304509 3.561305 146 V 2.324375 3.762588 147 V 2.337878 3.776072 148 V 2.343526 3.565416 149 V 2.371971 3.594557 150 V 2.409538 4.241738 151 V 2.451275 4.099139 152 V 2.474057 3.715722 153 V 2.479940 3.880803 154 V 2.571127 4.173654 155 V 2.621201 3.875482 156 V 2.625208 4.279715 157 V 2.633844 3.863103 158 V 2.676586 4.294656 159 V 2.710668 4.653480 160 V 2.718112 3.982877 161 V 2.744465 4.500110 162 V 2.809665 4.591639 163 V 2.856254 4.651487 164 V 2.924206 4.709609 165 V 2.967485 4.760194 166 V 3.019322 4.858658 167 V 3.054168 4.894591 168 V 3.084575 4.983595 169 V 3.267395 5.167843 170 V 3.455179 5.322552 171 V 3.939931 10.407078 172 V 3.965132 10.571735 173 V 4.111353 10.293934 174 V 4.121963 10.279571 175 V 4.196134 10.599679 176 V 4.229903 10.261554 177 V 4.294012 10.456085 178 V 4.363359 10.350976 179 V 4.435147 10.550955 180 V 4.593283 10.714815 181 V 4.973015 11.547562 Total kinetic energy from orbitals= 5.307226316813D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/200921/Gau-17589.EIn" output file "/scratch/webmo-13362/200921/Gau-17589.EOu" message file "/scratch/webmo-13362/200921/Gau-17589.EMs" fchk file "/scratch/webmo-13362/200921/Gau-17589.EFC" mat. el file "/scratch/webmo-13362/200921/Gau-17589.EUF" Writing Wrt12E file "/scratch/webmo-13362/200921/Gau-17589.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 16471 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 1996-2017 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: Vanillin NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.61939 2 C 1 s Val( 2s) 1.10108 -0.25522 3 C 1 s Ryd( 3s) 0.00148 1.16730 4 C 1 s Ryd( 4s) 0.00003 4.24190 5 C 1 px Val( 2p) 1.20404 -0.13284 6 C 1 px Ryd( 3p) 0.00304 0.80856 7 C 1 py Val( 2p) 0.77025 -0.05933 8 C 1 py Ryd( 3p) 0.00337 0.56589 9 C 1 pz Val( 2p) 1.23152 -0.13258 10 C 1 pz Ryd( 3p) 0.00034 0.62023 11 C 1 dxy Ryd( 3d) 0.00091 2.01001 12 C 1 dxz Ryd( 3d) 0.00068 1.91358 13 C 1 dyz Ryd( 3d) 0.00198 2.09630 14 C 1 dx2y2 Ryd( 3d) 0.00180 2.25134 15 C 1 dz2 Ryd( 3d) 0.00125 2.12851 16 O 2 s Cor( 1s) 2.00000 -19.69573 17 O 2 s Val( 2s) 1.58406 -0.80524 18 O 2 s Ryd( 3s) 0.00087 2.32446 19 O 2 s Ryd( 4s) 0.00004 3.61061 20 O 2 px Val( 2p) 1.52907 -0.36595 21 O 2 px Ryd( 3p) 0.00166 1.33905 22 O 2 py Val( 2p) 1.56747 -0.37402 23 O 2 py Ryd( 3p) 0.00160 1.52420 24 O 2 pz Val( 2p) 1.87126 -0.40688 25 O 2 pz Ryd( 3p) 0.00288 1.11647 26 O 2 dxy Ryd( 3d) 0.00144 2.26557 27 O 2 dxz Ryd( 3d) 0.00130 1.97257 28 O 2 dyz Ryd( 3d) 0.00089 1.93619 29 O 2 dx2y2 Ryd( 3d) 0.00251 2.60114 30 O 2 dz2 Ryd( 3d) 0.00152 2.22003 31 C 3 s Cor( 1s) 2.00000 -10.62365 32 C 3 s Val( 2s) 0.83119 -0.08964 33 C 3 s Ryd( 3s) 0.00115 1.18942 34 C 3 s Ryd( 4s) 0.00016 4.06814 35 C 3 px Val( 2p) 0.78188 0.01384 36 C 3 px Ryd( 3p) 0.00698 1.04026 37 C 3 py Val( 2p) 1.07146 -0.04727 38 C 3 py Ryd( 3p) 0.00405 1.06215 39 C 3 pz Val( 2p) 1.04499 -0.13958 40 C 3 pz Ryd( 3p) 0.00080 0.69044 41 C 3 dxy Ryd( 3d) 0.00098 2.50236 42 C 3 dxz Ryd( 3d) 0.00196 2.01255 43 C 3 dyz Ryd( 3d) 0.00056 1.94688 44 C 3 dx2y2 Ryd( 3d) 0.00148 2.53431 45 C 3 dz2 Ryd( 3d) 0.00058 2.39617 46 C 4 s Cor( 1s) 2.00000 -10.57158 47 C 4 s Val( 2s) 0.94828 -0.10731 48 C 4 s Ryd( 3s) 0.00052 1.50964 49 C 4 s Ryd( 4s) 0.00005 3.85872 50 C 4 px Val( 2p) 1.07969 -0.03331 51 C 4 px Ryd( 3p) 0.00319 0.89038 52 C 4 py Val( 2p) 1.20313 -0.07835 53 C 4 py Ryd( 3p) 0.00370 1.19569 54 C 4 pz Val( 2p) 1.03987 -0.13269 55 C 4 pz Ryd( 3p) 0.00076 0.66875 56 C 4 dxy Ryd( 3d) 0.00079 2.45203 57 C 4 dxz Ryd( 3d) 0.00061 1.95795 58 C 4 dyz Ryd( 3d) 0.00043 1.84581 59 C 4 dx2y2 Ryd( 3d) 0.00068 2.42719 60 C 4 dz2 Ryd( 3d) 0.00075 2.32019 61 C 5 s Cor( 1s) 2.00000 -10.55826 62 C 5 s Val( 2s) 0.90890 -0.08250 63 C 5 s Ryd( 3s) 0.00085 1.07416 64 C 5 s Ryd( 4s) 0.00008 4.29434 65 C 5 px Val( 2p) 1.08216 -0.03115 66 C 5 px Ryd( 3p) 0.00528 1.23965 67 C 5 py Val( 2p) 1.10765 -0.03524 68 C 5 py Ryd( 3p) 0.00445 1.17836 69 C 5 pz Val( 2p) 1.07998 -0.11816 70 C 5 pz Ryd( 3p) 0.00090 0.74081 71 C 5 dxy Ryd( 3d) 0.00072 2.49410 72 C 5 dxz Ryd( 3d) 0.00045 1.95480 73 C 5 dyz Ryd( 3d) 0.00041 1.96172 74 C 5 dx2y2 Ryd( 3d) 0.00053 2.54046 75 C 5 dz2 Ryd( 3d) 0.00053 2.34017 76 C 6 s Cor( 1s) 2.00000 -10.55966 77 C 6 s Val( 2s) 0.95650 -0.09681 78 C 6 s Ryd( 3s) 0.00055 1.43786 79 C 6 s Ryd( 4s) 0.00004 3.93133 80 C 6 px Val( 2p) 1.20427 -0.05591 81 C 6 px Ryd( 3p) 0.00569 1.18616 82 C 6 py Val( 2p) 1.06212 -0.00646 83 C 6 py Ryd( 3p) 0.00459 0.78893 84 C 6 pz Val( 2p) 0.95657 -0.10774 85 C 6 pz Ryd( 3p) 0.00052 0.67600 86 C 6 dxy Ryd( 3d) 0.00073 2.43989 87 C 6 dxz Ryd( 3d) 0.00046 1.85668 88 C 6 dyz Ryd( 3d) 0.00055 1.97363 89 C 6 dx2y2 Ryd( 3d) 0.00083 2.40914 90 C 6 dz2 Ryd( 3d) 0.00066 2.30183 91 C 7 s Cor( 1s) 2.00000 -10.55728 92 C 7 s Val( 2s) 0.96509 -0.11063 93 C 7 s Ryd( 3s) 0.00072 1.31062 94 C 7 s Ryd( 4s) 0.00006 4.03610 95 C 7 px Val( 2p) 1.05557 -0.01768 96 C 7 px Ryd( 3p) 0.00455 0.78406 97 C 7 py Val( 2p) 1.21226 -0.06306 98 C 7 py Ryd( 3p) 0.00485 1.18278 99 C 7 pz Val( 2p) 1.04226 -0.11904 100 C 7 pz Ryd( 3p) 0.00077 0.67285 101 C 7 dxy Ryd( 3d) 0.00059 2.41459 102 C 7 dxz Ryd( 3d) 0.00050 1.97836 103 C 7 dyz Ryd( 3d) 0.00050 1.84731 104 C 7 dx2y2 Ryd( 3d) 0.00091 2.41211 105 C 7 dz2 Ryd( 3d) 0.00073 2.30855 106 C 8 s Cor( 1s) 2.00000 -10.62585 107 C 8 s Val( 2s) 0.83775 -0.09240 108 C 8 s Ryd( 3s) 0.00129 1.26500 109 C 8 s Ryd( 4s) 0.00013 3.97375 110 C 8 px Val( 2p) 0.92322 -0.01524 111 C 8 px Ryd( 3p) 0.00442 0.96955 112 C 8 py Val( 2p) 0.92414 -0.01045 113 C 8 py Ryd( 3p) 0.00822 1.00491 114 C 8 pz Val( 2p) 0.96286 -0.12638 115 C 8 pz Ryd( 3p) 0.00053 0.69111 116 C 8 dxy Ryd( 3d) 0.00130 2.48917 117 C 8 dxz Ryd( 3d) 0.00168 1.98675 118 C 8 dyz Ryd( 3d) 0.00125 1.97656 119 C 8 dx2y2 Ryd( 3d) 0.00136 2.49979 120 C 8 dz2 Ryd( 3d) 0.00052 2.37672 121 O 9 s Cor( 1s) 2.00000 -19.67696 122 O 9 s Val( 2s) 1.65185 -0.82295 123 O 9 s Ryd( 3s) 0.00022 2.46790 124 O 9 s Ryd( 4s) 0.00004 3.42347 125 O 9 px Val( 2p) 1.45020 -0.33447 126 O 9 px Ryd( 3p) 0.00142 1.35815 127 O 9 py Val( 2p) 1.71956 -0.39099 128 O 9 py Ryd( 3p) 0.00161 1.22821 129 O 9 pz Val( 2p) 1.86139 -0.39202 130 O 9 pz Ryd( 3p) 0.00190 1.03915 131 O 9 dxy Ryd( 3d) 0.00379 2.59128 132 O 9 dxz Ryd( 3d) 0.00011 1.88180 133 O 9 dyz Ryd( 3d) 0.00289 1.89255 134 O 9 dx2y2 Ryd( 3d) 0.00183 2.15795 135 O 9 dz2 Ryd( 3d) 0.00207 2.21619 136 H 10 s Val( 1s) 0.48231 0.18997 137 H 10 s Ryd( 2s) 0.00187 0.70978 138 H 11 s Val( 1s) 0.73641 0.13631 139 H 11 s Ryd( 2s) 0.00090 0.62892 140 H 12 s Val( 1s) 0.73118 0.14885 141 H 12 s Ryd( 2s) 0.00166 0.64311 142 C 13 s Cor( 1s) 2.00000 -10.63282 143 C 13 s Val( 2s) 0.92698 -0.14381 144 C 13 s Ryd( 3s) 0.00709 1.17750 145 C 13 s Ryd( 4s) 0.00014 3.73078 146 C 13 px Val( 2p) 0.80615 0.06163 147 C 13 px Ryd( 3p) 0.01554 0.75112 148 C 13 py Val( 2p) 1.08792 -0.04745 149 C 13 py Ryd( 3p) 0.00248 0.90468 150 C 13 pz Val( 2p) 0.74155 -0.10699 151 C 13 pz Ryd( 3p) 0.00057 0.60928 152 C 13 dxy Ryd( 3d) 0.00339 2.44159 153 C 13 dxz Ryd( 3d) 0.00214 2.14299 154 C 13 dyz Ryd( 3d) 0.00026 1.83732 155 C 13 dx2y2 Ryd( 3d) 0.00189 2.49824 156 C 13 dz2 Ryd( 3d) 0.00044 2.24898 157 O 14 s Cor( 1s) 2.00000 -19.63355 158 O 14 s Val( 2s) 1.70079 -0.75768 159 O 14 s Ryd( 3s) 0.00085 1.88202 160 O 14 s Ryd( 4s) 0.00003 3.58952 161 O 14 px Val( 2p) 1.60925 -0.32674 162 O 14 px Ryd( 3p) 0.00040 1.29284 163 O 14 py Val( 2p) 1.86977 -0.33137 164 O 14 py Ryd( 3p) 0.00341 1.23186 165 O 14 pz Val( 2p) 1.34076 -0.26416 166 O 14 pz Ryd( 3p) 0.00048 1.07938 167 O 14 dxy Ryd( 3d) 0.00390 2.22253 168 O 14 dxz Ryd( 3d) 0.00420 2.05632 169 O 14 dyz Ryd( 3d) 0.00021 1.88855 170 O 14 dx2y2 Ryd( 3d) 0.00429 2.44485 171 O 14 dz2 Ryd( 3d) 0.00138 2.11533 172 H 15 s Val( 1s) 0.85345 0.04996 173 H 15 s Ryd( 2s) 0.00278 0.68923 174 H 16 s Val( 1s) 0.75099 0.10180 175 H 16 s Ryd( 2s) 0.00120 0.68353 176 H 17 s Val( 1s) 0.76183 0.09882 177 H 17 s Ryd( 2s) 0.00033 0.63378 178 H 18 s Val( 1s) 0.78659 0.07189 179 H 18 s Ryd( 2s) 0.00139 0.69486 180 H 19 s Val( 1s) 0.78659 0.07189 181 H 19 s Ryd( 2s) 0.00139 0.69486 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.32177 1.99999 4.30689 0.01488 6.32177 O 2 -0.56657 2.00000 6.55186 0.01472 8.56657 C 3 0.25179 2.00000 3.72952 0.01870 5.74821 C 4 -0.28245 2.00000 4.27098 0.01148 6.28245 C 5 -0.19292 2.00000 4.17870 0.01422 6.19292 C 6 -0.19406 2.00000 4.17946 0.01460 6.19406 C 7 -0.28935 2.00000 4.27517 0.01418 6.28935 C 8 0.33135 2.00000 3.64796 0.02070 5.66865 O 9 -0.69887 2.00000 6.68299 0.01588 8.69887 H 10 0.51582 0.00000 0.48231 0.00187 0.48418 H 11 0.26268 0.00000 0.73641 0.00090 0.73732 H 12 0.26716 0.00000 0.73118 0.00166 0.73284 C 13 0.40345 2.00000 3.56261 0.03394 5.59655 O 14 -0.53970 2.00000 6.52057 0.01913 8.53970 H 15 0.14377 0.00000 0.85345 0.00278 0.85623 H 16 0.24781 0.00000 0.75099 0.00120 0.75219 H 17 0.23783 0.00000 0.76183 0.00033 0.76217 H 18 0.21202 0.00000 0.78659 0.00139 0.78798 H 19 0.21202 0.00000 0.78659 0.00139 0.78798 ==================================================================== * Total * 0.00000 21.99997 57.79608 0.20396 80.00000 Natural Population --------------------------------------------------------- Core 21.99997 ( 99.9998% of 22) Valence 57.79608 ( 99.6484% of 58) Natural Minimal Basis 79.79604 ( 99.7451% of 80) Natural Rydberg Basis 0.20396 ( 0.2549% of 80) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.21)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.58)2p( 4.97)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.83)2p( 2.90)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.95)2p( 3.32)3p( 0.01) C 5 [core]2s( 0.91)2p( 3.27)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.22)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.31)3p( 0.01) C 8 [core]2s( 0.84)2p( 2.81)3p( 0.01)3d( 0.01) O 9 [core]2s( 1.65)2p( 5.03)3d( 0.01) H 10 1s( 0.48) H 11 1s( 0.74) H 12 1s( 0.73) C 13 [core]2s( 0.93)2p( 2.64)3s( 0.01)3p( 0.02)3d( 0.01) O 14 [core]2s( 1.70)2p( 4.82)3d( 0.01) H 15 1s( 0.85) H 16 1s( 0.75) H 17 1s( 0.76) H 18 1s( 0.79) H 19 1s( 0.79) 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 74.64564 5.35436 11 20 0 9 6 7 2 2 1.88 76.63502 3.36498 11 22 0 7 3 4 3 2 1.87 76.53940 3.46060 11 21 0 8 3 4 4 2 1.86 76.40787 3.59213 11 20 0 9 3 4 5 2 1.71 77.07759 2.92241 11 21 0 8 2 4 6 2 1.67 77.70674 2.29326 11 22 0 7 1 4 7 2 1.66 77.70674 2.29326 11 22 0 7 1 4 8 2 1.65 77.70674 2.29326 11 22 0 7 1 4 9 2 1.63 78.24819 1.75181 11 23 0 6 0 4 10 2 1.57 78.24819 1.75181 11 23 0 6 0 4 11 2 1.54 78.24819 1.75181 11 23 0 6 0 4 12 2 1.52 77.78049 2.21951 11 22 0 7 0 5 13 2 1.63 78.24819 1.75181 11 23 0 6 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99997 (100.000% of 22) Valence Lewis 56.24823 ( 96.980% of 58) ================== ============================= Total Lewis 78.24819 ( 97.810% of 80) ----------------------------------------------------- Valence non-Lewis 1.62836 ( 2.035% of 80) Rydberg non-Lewis 0.12345 ( 0.154% of 80) ================== ============================= Total non-Lewis 1.75181 ( 2.190% of 80) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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) O 2 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 3 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 4 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 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 6. (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 7. (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 8. (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 9. (2.00000) CR ( 1) O 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 10. (2.00000) CR ( 1) C 13 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 11. (2.00000) CR ( 1) O 14 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 12. (1.95968) LP ( 1) O 2 s( 37.83%)p 1.64( 62.10%)d 0.00( 0.07%) 0.0000 0.6151 0.0047 -0.0012 -0.5375 0.0009 -0.5762 0.0066 0.0000 0.0000 -0.0248 0.0000 0.0000 -0.0009 0.0095 13. (1.87316) LP ( 2) O 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0003 0.0000 0.0245 0.0203 0.0000 0.0000 14. (1.97828) LP ( 1) O 9 s( 43.41%)p 1.30( 56.50%)d 0.00( 0.09%) 0.0000 0.6588 0.0038 -0.0005 0.0331 -0.0025 -0.7509 0.0045 0.0000 0.0000 0.0029 0.0000 0.0000 0.0282 0.0109 15. (1.86442) LP ( 2) O 9 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0096 0.0000 0.0022 0.0391 0.0000 0.0000 16. (1.98394) LP ( 1) O 14 s( 57.55%)p 0.74( 42.39%)d 0.00( 0.06%) 0.0000 0.7586 0.0099 -0.0008 0.6377 -0.0018 -0.1311 0.0006 0.0000 0.0000 0.0073 0.0000 0.0000 -0.0181 0.0138 17. (1.88805) LP ( 2) O 14 s( 0.01%)p99.99( 99.79%)d16.49( 0.20%) 0.0000 0.0088 0.0063 0.0010 -0.2113 -0.0025 -0.9763 -0.0119 0.0000 0.0000 0.0410 0.0000 0.0000 0.0166 -0.0003 18. (1.99285) BD ( 1) C 1- O 2 ( 31.12%) 0.5579* C 1 s( 20.24%)p 3.93( 79.53%)d 0.01( 0.23%) 0.0000 0.4486 -0.0345 0.0012 0.2781 -0.0141 -0.8453 -0.0566 0.0000 0.0000 -0.0249 0.0000 0.0000 -0.0332 -0.0247 ( 68.88%) 0.8299* O 2 s( 29.42%)p 2.39( 70.45%)d 0.00( 0.13%) 0.0000 0.5424 -0.0073 0.0007 -0.2413 -0.0217 0.8036 -0.0053 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0289 -0.0214 19. (1.99120) BD ( 1) C 1- H 17 ( 61.96%) 0.7871* C 1 s( 26.31%)p 2.80( 73.60%)d 0.00( 0.09%) 0.0000 0.5129 -0.0064 0.0005 -0.8577 0.0168 -0.0106 -0.0013 0.0000 0.0000 0.0041 0.0000 0.0000 0.0254 -0.0150 ( 38.04%) 0.6168* H 17 s(100.00%) 1.0000 0.0008 20. (1.99608) BD ( 1) C 1- H 18 ( 61.13%) 0.7819* C 1 s( 26.76%)p 2.73( 73.15%)d 0.00( 0.09%) 0.0000 0.5172 0.0111 -0.0005 0.3039 -0.0204 0.3731 0.0091 0.7067 -0.0005 0.0076 0.0159 0.0185 -0.0016 0.0154 ( 38.87%) 0.6234* H 18 s(100.00%) 1.0000 0.0037 21. (1.99608) BD ( 1) C 1- H 19 ( 61.13%) 0.7819* C 1 s( 26.76%)p 2.73( 73.15%)d 0.00( 0.09%) 0.0000 0.5172 0.0111 -0.0005 0.3039 -0.0204 0.3731 0.0091 -0.7067 0.0005 0.0076 -0.0159 -0.0185 -0.0016 0.0154 ( 38.87%) 0.6234* H 19 s(100.00%) 1.0000 0.0037 22. (1.99094) BD ( 1) O 2- C 3 ( 67.48%) 0.8214* O 2 s( 32.69%)p 2.05( 67.17%)d 0.00( 0.14%) 0.0000 0.5717 -0.0018 0.0014 0.8069 0.0041 -0.1431 -0.0043 0.0000 0.0000 0.0025 0.0000 0.0000 0.0303 -0.0227 ( 32.52%) 0.5703* C 3 s( 25.25%)p 2.95( 74.59%)d 0.01( 0.16%) 0.0000 0.5020 -0.0216 0.0045 -0.8359 -0.0408 0.2131 -0.0088 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0321 -0.0204 23. (1.97878) BD ( 1) C 3- C 4 ( 50.26%) 0.7090* C 3 s( 39.80%)p 1.51( 60.16%)d 0.00( 0.04%) 0.0000 0.6308 0.0041 0.0004 0.5246 -0.0048 0.5713 0.0058 0.0000 0.0000 0.0151 0.0000 0.0000 0.0001 -0.0123 ( 49.74%) 0.7053* C 4 s( 34.72%)p 1.88( 65.21%)d 0.00( 0.07%) 0.0000 0.5892 -0.0091 0.0006 -0.6145 -0.0235 -0.5232 0.0110 0.0000 0.0000 0.0195 0.0000 0.0000 0.0004 -0.0172 24. (1.71491) BD ( 2) C 3- C 4 ( 50.18%) 0.7084* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0080 0.0000 0.0191 0.0048 0.0000 0.0000 ( 49.82%) 0.7058* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0024 0.0000 -0.0096 -0.0216 0.0000 0.0000 25. (1.97530) BD ( 1) C 3- C 8 ( 50.54%) 0.7109* C 3 s( 34.77%)p 1.87( 65.18%)d 0.00( 0.05%) 0.0000 0.5896 0.0063 -0.0024 0.1529 -0.0286 -0.7921 0.0109 0.0000 0.0000 -0.0038 0.0000 0.0000 -0.0180 -0.0137 ( 49.46%) 0.7033* C 8 s( 35.68%)p 1.80( 64.27%)d 0.00( 0.05%) 0.0000 0.5973 0.0089 -0.0016 -0.2214 -0.0073 0.7704 -0.0067 0.0000 0.0000 -0.0106 0.0000 0.0000 -0.0149 -0.0130 26. (1.97109) BD ( 1) C 4- C 5 ( 50.04%) 0.7074* C 4 s( 36.01%)p 1.78( 63.93%)d 0.00( 0.05%) 0.0000 0.6000 -0.0077 0.0011 0.7670 0.0121 -0.2251 0.0151 0.0000 0.0000 -0.0120 0.0000 0.0000 0.0111 -0.0164 ( 49.96%) 0.7068* C 5 s( 34.20%)p 1.92( 65.76%)d 0.00( 0.04%) 0.0000 0.5847 -0.0086 -0.0008 -0.7693 -0.0014 0.2559 0.0176 0.0000 0.0000 -0.0091 0.0000 0.0000 0.0120 -0.0148 27. (1.97772) BD ( 1) C 4- H 16 ( 62.50%) 0.7906* C 4 s( 29.20%)p 2.42( 70.74%)d 0.00( 0.06%) 0.0000 0.5403 0.0127 -0.0017 -0.1816 0.0085 0.8211 -0.0096 0.0000 0.0000 -0.0088 0.0000 0.0000 -0.0177 -0.0149 ( 37.50%) 0.6124* H 16 s(100.00%) 1.0000 0.0026 28. (1.97463) BD ( 1) C 5- C 6 ( 51.19%) 0.7155* C 5 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) 0.0000 0.5918 -0.0038 -0.0010 0.1894 0.0167 -0.7830 -0.0029 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0133 -0.0141 ( 48.81%) 0.6986* C 6 s( 34.84%)p 1.87( 65.10%)d 0.00( 0.06%) 0.0000 0.5902 -0.0074 0.0019 -0.1641 0.0190 0.7896 0.0146 0.0000 0.0000 -0.0106 0.0000 0.0000 -0.0150 -0.0158 29. (1.65434) BD ( 2) C 5- C 6 ( 54.84%) 0.7406* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0082 0.0000 0.0001 -0.0119 0.0000 0.0000 ( 45.16%) 0.6720* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0021 0.0000 -0.0157 0.0165 0.0000 0.0000 30. (1.98281) BD ( 1) C 5- C 13 ( 53.31%) 0.7301* C 5 s( 30.72%)p 2.25( 69.24%)d 0.00( 0.04%) 0.0000 0.5543 0.0061 0.0022 0.6096 -0.0058 0.5663 -0.0037 0.0000 0.0000 0.0158 0.0000 0.0000 0.0001 -0.0125 ( 46.69%) 0.6833* C 13 s( 36.81%)p 1.72( 63.14%)d 0.00( 0.06%) 0.0000 0.6067 0.0031 -0.0026 -0.5560 -0.0069 -0.5676 0.0035 0.0000 0.0000 0.0220 0.0000 0.0000 0.0008 -0.0091 31. (1.97719) BD ( 1) C 6- C 7 ( 49.71%) 0.7051* C 6 s( 35.41%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 0.5949 -0.0111 -0.0008 -0.5715 0.0140 -0.5633 -0.0349 0.0000 0.0000 0.0179 0.0000 0.0000 0.0041 -0.0155 ( 50.29%) 0.7091* C 7 s( 36.23%)p 1.76( 63.71%)d 0.00( 0.06%) 0.0000 0.6018 -0.0110 0.0003 0.5997 0.0337 0.5255 -0.0146 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0023 -0.0161 32. (1.98061) BD ( 1) C 6- H 12 ( 63.54%) 0.7971* C 6 s( 29.69%)p 2.37( 70.25%)d 0.00( 0.06%) 0.0000 0.5447 0.0143 -0.0008 0.8029 -0.0172 -0.2399 0.0008 0.0000 0.0000 -0.0103 0.0000 0.0000 0.0169 -0.0140 ( 36.46%) 0.6039* H 12 s(100.00%) 1.0000 0.0037 33. (1.97615) BD ( 1) C 7- C 8 ( 49.17%) 0.7012* C 7 s( 33.92%)p 1.95( 66.01%)d 0.00( 0.07%) 0.0000 0.5824 -0.0073 0.0019 -0.7802 -0.0243 0.2241 -0.0242 0.0000 0.0000 -0.0125 0.0000 0.0000 0.0149 -0.0171 ( 50.83%) 0.7130* C 8 s( 38.08%)p 1.62( 61.88%)d 0.00( 0.04%) 0.0000 0.6171 0.0044 -0.0010 0.7394 -0.0200 -0.2665 -0.0266 0.0000 0.0000 -0.0096 0.0000 0.0000 0.0118 -0.0109 34. (1.63930) BD ( 2) C 7- C 8 ( 53.14%) 0.7290* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0088 0.0000 -0.0139 0.0190 0.0000 0.0000 ( 46.86%) 0.6845* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0135 0.0000 0.0204 0.0047 0.0000 0.0000 35. (1.97961) BD ( 1) C 7- H 11 ( 63.18%) 0.7948* C 7 s( 29.78%)p 2.36( 70.17%)d 0.00( 0.06%) 0.0000 0.5455 0.0142 -0.0019 0.1711 0.0031 -0.8198 0.0156 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0181 -0.0144 ( 36.82%) 0.6068* H 11 s(100.00%) 1.0000 0.0021 36. (1.99436) BD ( 1) C 8- O 9 ( 33.47%) 0.5785* C 8 s( 25.99%)p 2.84( 73.86%)d 0.01( 0.14%) 0.0000 0.5093 -0.0240 0.0053 -0.6349 -0.0168 -0.5773 -0.0439 0.0000 0.0000 0.0324 0.0000 0.0000 0.0045 -0.0194 ( 66.53%) 0.8157* O 9 s( 34.51%)p 1.89( 65.32%)d 0.00( 0.17%) 0.0000 0.5874 0.0006 0.0028 0.6002 0.0061 0.5412 -0.0010 0.0000 0.0000 0.0313 0.0000 0.0000 -0.0106 -0.0249 37. (1.98772) BD ( 1) O 9- H 10 ( 76.30%) 0.8735* O 9 s( 22.03%)p 3.53( 77.74%)d 0.01( 0.23%) 0.0000 0.4693 -0.0081 -0.0019 -0.7969 -0.0256 0.3759 -0.0190 0.0000 0.0000 -0.0401 0.0000 0.0000 -0.0026 -0.0258 ( 23.70%) 0.4868* H 10 s(100.00%) 1.0000 -0.0088 38. (1.99698) BD ( 1) C 13- O 14 ( 34.02%) 0.5833* C 13 s( 31.80%)p 2.14( 68.05%)d 0.00( 0.15%) 0.0000 0.5603 -0.0638 0.0056 0.7998 0.0779 -0.1863 0.0010 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0314 -0.0156 ( 65.98%) 0.8123* O 14 s( 42.43%)p 1.35( 57.22%)d 0.01( 0.35%) 0.0000 0.6511 -0.0178 0.0014 -0.7380 0.0115 0.1655 -0.0057 0.0000 0.0000 -0.0213 0.0000 0.0000 0.0483 -0.0273 39. (1.98355) BD ( 2) C 13- O 14 ( 33.98%) 0.5829* C 13 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0256 0.0000 0.0497 -0.0141 0.0000 0.0000 ( 66.02%) 0.8126* O 14 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0091 0.0000 -0.0563 0.0120 0.0000 0.0000 40. (1.98851) BD ( 1) C 13- H 15 ( 58.83%) 0.7670* C 13 s( 31.50%)p 2.17( 68.42%)d 0.00( 0.09%) 0.0000 0.5603 0.0328 -0.0003 -0.2064 0.0325 0.8002 -0.0156 0.0000 0.0000 -0.0174 0.0000 0.0000 -0.0206 -0.0125 ( 41.17%) 0.6417* H 15 s(100.00%) 0.9999 0.0108 ---------------- non-Lewis ---------------------------------------------------- 41. (0.00718) BD*( 1) C 1- O 2 ( 68.88%) 0.8299* C 1 s( 20.24%)p 3.93( 79.53%)d 0.01( 0.23%) 0.0000 0.4486 -0.0345 0.0012 0.2781 -0.0141 -0.8453 -0.0566 0.0000 0.0000 -0.0249 0.0000 0.0000 -0.0332 -0.0247 ( 31.12%) -0.5579* O 2 s( 29.42%)p 2.39( 70.45%)d 0.00( 0.13%) 0.0000 0.5424 -0.0073 0.0007 -0.2413 -0.0217 0.8036 -0.0053 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0289 -0.0214 42. (0.00692) BD*( 1) C 1- H 17 ( 38.04%) 0.6168* C 1 s( 26.31%)p 2.80( 73.60%)d 0.00( 0.09%) 0.0000 -0.5129 0.0064 -0.0005 0.8577 -0.0168 0.0106 0.0013 0.0000 0.0000 -0.0041 0.0000 0.0000 -0.0254 0.0150 ( 61.96%) -0.7871* H 17 s(100.00%) -1.0000 -0.0008 43. (0.01766) BD*( 1) C 1- H 18 ( 38.87%) 0.6234* C 1 s( 26.76%)p 2.73( 73.15%)d 0.00( 0.09%) 0.0000 -0.5172 -0.0111 0.0005 -0.3039 0.0204 -0.3731 -0.0091 -0.7067 0.0005 -0.0076 -0.0159 -0.0185 0.0016 -0.0154 ( 61.13%) -0.7819* H 18 s(100.00%) -1.0000 -0.0037 44. (0.01766) BD*( 1) C 1- H 19 ( 38.87%) 0.6234* C 1 s( 26.76%)p 2.73( 73.15%)d 0.00( 0.09%) 0.0000 -0.5172 -0.0111 0.0005 -0.3039 0.0204 -0.3731 -0.0091 0.7067 -0.0005 -0.0076 0.0159 0.0185 0.0016 -0.0154 ( 61.13%) -0.7819* H 19 s(100.00%) -1.0000 -0.0037 45. (0.02657) BD*( 1) O 2- C 3 ( 32.52%) 0.5703* O 2 s( 32.69%)p 2.05( 67.17%)d 0.00( 0.14%) 0.0000 -0.5717 0.0018 -0.0014 -0.8069 -0.0041 0.1431 0.0043 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0303 0.0227 ( 67.48%) -0.8214* C 3 s( 25.25%)p 2.95( 74.59%)d 0.01( 0.16%) 0.0000 -0.5020 0.0216 -0.0045 0.8359 0.0408 -0.2131 0.0088 0.0000 0.0000 0.0116 0.0000 0.0000 -0.0321 0.0204 46. (0.02365) BD*( 1) C 3- C 4 ( 49.74%) 0.7053* C 3 s( 39.80%)p 1.51( 60.16%)d 0.00( 0.04%) 0.0000 0.6308 0.0041 0.0004 0.5246 -0.0048 0.5713 0.0058 0.0000 0.0000 0.0151 0.0000 0.0000 0.0001 -0.0123 ( 50.26%) -0.7090* C 4 s( 34.72%)p 1.88( 65.21%)d 0.00( 0.07%) 0.0000 0.5892 -0.0091 0.0006 -0.6145 -0.0235 -0.5232 0.0110 0.0000 0.0000 0.0195 0.0000 0.0000 0.0004 -0.0172 47. (0.37024) BD*( 2) C 3- C 4 ( 49.82%) 0.7058* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0080 0.0000 -0.0191 -0.0048 0.0000 0.0000 ( 50.18%) -0.7084* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0024 0.0000 0.0096 0.0216 0.0000 0.0000 48. (0.03748) BD*( 1) C 3- C 8 ( 49.46%) 0.7033* C 3 s( 34.77%)p 1.87( 65.18%)d 0.00( 0.05%) 0.0000 -0.5896 -0.0063 0.0024 -0.1529 0.0286 0.7921 -0.0109 0.0000 0.0000 0.0038 0.0000 0.0000 0.0180 0.0137 ( 50.54%) -0.7109* C 8 s( 35.68%)p 1.80( 64.27%)d 0.00( 0.05%) 0.0000 -0.5973 -0.0089 0.0016 0.2214 0.0073 -0.7704 0.0067 0.0000 0.0000 0.0106 0.0000 0.0000 0.0149 0.0130 49. (0.02011) BD*( 1) C 4- C 5 ( 49.96%) 0.7068* C 4 s( 36.01%)p 1.78( 63.93%)d 0.00( 0.05%) 0.0000 0.6000 -0.0077 0.0011 0.7670 0.0121 -0.2251 0.0151 0.0000 0.0000 -0.0120 0.0000 0.0000 0.0111 -0.0164 ( 50.04%) -0.7074* C 5 s( 34.20%)p 1.92( 65.76%)d 0.00( 0.04%) 0.0000 0.5847 -0.0086 -0.0008 -0.7693 -0.0014 0.2559 0.0176 0.0000 0.0000 -0.0091 0.0000 0.0000 0.0120 -0.0148 50. (0.01501) BD*( 1) C 4- H 16 ( 37.50%) 0.6124* C 4 s( 29.20%)p 2.42( 70.74%)d 0.00( 0.06%) 0.0000 -0.5403 -0.0127 0.0017 0.1816 -0.0085 -0.8211 0.0096 0.0000 0.0000 0.0088 0.0000 0.0000 0.0177 0.0149 ( 62.50%) -0.7906* H 16 s(100.00%) -1.0000 -0.0026 51. (0.02200) BD*( 1) C 5- C 6 ( 48.81%) 0.6986* C 5 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) 0.0000 -0.5918 0.0038 0.0010 -0.1894 -0.0167 0.7830 0.0029 0.0000 0.0000 0.0057 0.0000 0.0000 0.0133 0.0141 ( 51.19%) -0.7155* C 6 s( 34.84%)p 1.87( 65.10%)d 0.00( 0.06%) 0.0000 -0.5902 0.0074 -0.0019 0.1641 -0.0190 -0.7896 -0.0146 0.0000 0.0000 0.0106 0.0000 0.0000 0.0150 0.0158 52. (0.38245) BD*( 2) C 5- C 6 ( 45.16%) 0.6720* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0082 0.0000 -0.0001 0.0119 0.0000 0.0000 ( 54.84%) -0.7406* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0021 0.0000 0.0157 -0.0165 0.0000 0.0000 53. (0.05834) BD*( 1) C 5- C 13 ( 46.69%) 0.6833* C 5 s( 30.72%)p 2.25( 69.24%)d 0.00( 0.04%) 0.0000 -0.5543 -0.0061 -0.0022 -0.6096 0.0058 -0.5663 0.0037 0.0000 0.0000 -0.0158 0.0000 0.0000 -0.0001 0.0125 ( 53.31%) -0.7301* C 13 s( 36.81%)p 1.72( 63.14%)d 0.00( 0.06%) 0.0000 -0.6067 -0.0031 0.0026 0.5560 0.0069 0.5676 -0.0035 0.0000 0.0000 -0.0220 0.0000 0.0000 -0.0008 0.0091 54. (0.01106) BD*( 1) C 6- C 7 ( 50.29%) 0.7091* C 6 s( 35.41%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 -0.5949 0.0111 0.0008 0.5715 -0.0140 0.5633 0.0349 0.0000 0.0000 -0.0179 0.0000 0.0000 -0.0041 0.0155 ( 49.71%) -0.7051* C 7 s( 36.23%)p 1.76( 63.71%)d 0.00( 0.06%) 0.0000 -0.6018 0.0110 -0.0003 -0.5997 -0.0337 -0.5255 0.0146 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0023 0.0161 55. (0.01411) BD*( 1) C 6- H 12 ( 36.46%) 0.6039* C 6 s( 29.69%)p 2.37( 70.25%)d 0.00( 0.06%) 0.0000 -0.5447 -0.0143 0.0008 -0.8029 0.0172 0.2399 -0.0008 0.0000 0.0000 0.0103 0.0000 0.0000 -0.0169 0.0140 ( 63.54%) -0.7971* H 12 s(100.00%) -1.0000 -0.0037 56. (0.02191) BD*( 1) C 7- C 8 ( 50.83%) 0.7130* C 7 s( 33.92%)p 1.95( 66.01%)d 0.00( 0.07%) 0.0000 -0.5824 0.0073 -0.0019 0.7802 0.0243 -0.2241 0.0242 0.0000 0.0000 0.0125 0.0000 0.0000 -0.0149 0.0171 ( 49.17%) -0.7012* C 8 s( 38.08%)p 1.62( 61.88%)d 0.00( 0.04%) 0.0000 -0.6171 -0.0044 0.0010 -0.7394 0.0200 0.2665 0.0266 0.0000 0.0000 0.0096 0.0000 0.0000 -0.0118 0.0109 57. (0.36639) BD*( 2) C 7- C 8 ( 46.86%) 0.6845* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0088 0.0000 0.0139 -0.0190 0.0000 0.0000 ( 53.14%) -0.7290* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0135 0.0000 -0.0204 -0.0047 0.0000 0.0000 58. (0.01184) BD*( 1) C 7- H 11 ( 36.82%) 0.6068* C 7 s( 29.78%)p 2.36( 70.17%)d 0.00( 0.06%) 0.0000 -0.5455 -0.0142 0.0019 -0.1711 -0.0031 0.8198 -0.0156 0.0000 0.0000 0.0056 0.0000 0.0000 0.0181 0.0144 ( 63.18%) -0.7948* H 11 s(100.00%) -1.0000 -0.0021 59. (0.01693) BD*( 1) C 8- O 9 ( 66.53%) 0.8157* C 8 s( 25.99%)p 2.84( 73.86%)d 0.01( 0.14%) 0.0000 0.5093 -0.0240 0.0053 -0.6349 -0.0168 -0.5773 -0.0439 0.0000 0.0000 0.0324 0.0000 0.0000 0.0045 -0.0194 ( 33.47%) -0.5785* O 9 s( 34.51%)p 1.89( 65.32%)d 0.00( 0.17%) 0.0000 0.5874 0.0006 0.0028 0.6002 0.0061 0.5412 -0.0010 0.0000 0.0000 0.0313 0.0000 0.0000 -0.0106 -0.0249 60. (0.01466) BD*( 1) O 9- H 10 ( 23.70%) 0.4868* O 9 s( 22.03%)p 3.53( 77.74%)d 0.01( 0.23%) 0.0000 -0.4693 0.0081 0.0019 0.7969 0.0256 -0.3759 0.0190 0.0000 0.0000 0.0401 0.0000 0.0000 0.0026 0.0258 ( 76.30%) -0.8735* H 10 s(100.00%) -1.0000 0.0088 61. (0.00269) BD*( 1) C 13- O 14 ( 65.98%) 0.8123* C 13 s( 31.80%)p 2.14( 68.05%)d 0.00( 0.15%) 0.0000 0.5603 -0.0638 0.0056 0.7998 0.0779 -0.1863 0.0010 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0314 -0.0156 ( 34.02%) -0.5833* O 14 s( 42.43%)p 1.35( 57.22%)d 0.01( 0.35%) 0.0000 0.6511 -0.0178 0.0014 -0.7380 0.0115 0.1655 -0.0057 0.0000 0.0000 -0.0213 0.0000 0.0000 0.0483 -0.0273 62. (0.10470) BD*( 2) C 13- O 14 ( 66.02%) 0.8126* C 13 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0256 0.0000 0.0497 -0.0141 0.0000 0.0000 ( 33.98%) -0.5829* O 14 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0091 0.0000 -0.0563 0.0120 0.0000 0.0000 63. (0.05880) BD*( 1) C 13- H 15 ( 41.17%) 0.6417* C 13 s( 31.50%)p 2.17( 68.42%)d 0.00( 0.09%) 0.0000 -0.5603 -0.0328 0.0003 0.2064 -0.0325 -0.8002 0.0156 0.0000 0.0000 0.0174 0.0000 0.0000 0.0206 0.0125 ( 58.83%) -0.7670* H 15 s(100.00%) -0.9999 -0.0108 64. (0.00231) RY ( 1) C 1 s( 18.58%)p 3.16( 58.68%)d 1.22( 22.74%) 0.0000 -0.0024 0.4303 0.0259 -0.0266 -0.6445 -0.0455 0.4107 0.0000 0.0000 0.3496 0.0000 0.0000 -0.3079 0.1018 65. (0.00161) RY ( 2) C 1 s( 2.88%)p33.13( 95.43%)d 0.59( 1.69%) 0.0000 0.0255 0.1307 0.1052 0.0283 0.6029 -0.0498 0.7665 0.0000 0.0000 0.1052 0.0000 0.0000 0.0762 0.0008 66. (0.00143) RY ( 3) C 1 s( 0.00%)p 1.00( 5.54%)d17.06( 94.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 -0.2343 0.0000 -0.1403 0.9617 0.0000 0.0000 67. (0.00030) RY ( 4) C 1 s( 9.79%)p 1.40( 13.69%)d 7.82( 76.52%) 0.0000 0.0013 0.3050 -0.0696 0.0105 -0.3034 -0.0229 0.2103 0.0000 0.0000 -0.5833 0.0000 0.0000 0.6452 -0.0937 68. (0.00028) RY ( 5) C 1 s( 0.00%)p 1.00( 92.50%)d 0.08( 7.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.9617 0.0000 0.1112 0.2503 0.0000 0.0000 69. (0.00002) RY ( 6) C 1 s( 12.95%)p 0.10( 1.26%)d 6.63( 85.79%) 70. (0.00000) RY ( 7) C 1 s( 57.38%)p 0.11( 6.53%)d 0.63( 36.09%) 71. (0.00000) RY ( 8) C 1 s( 45.79%)p 0.38( 17.44%)d 0.80( 36.77%) 72. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 2.08%)d47.00( 97.92%) 73. (0.00000) RY (10) C 1 s( 52.56%)p 0.14( 7.42%)d 0.76( 40.02%) 74. (0.00295) RY ( 1) O 2 s( 0.00%)p 1.00( 97.50%)d 0.03( 2.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 0.9874 0.0000 0.1311 0.0881 0.0000 0.0000 75. (0.00277) RY ( 2) O 2 s( 20.51%)p 3.49( 71.62%)d 0.38( 7.87%) 0.0000 0.0115 0.4516 0.0330 -0.0010 0.5392 0.0147 0.6521 0.0000 0.0000 0.2677 0.0000 0.0000 -0.0470 0.0693 76. (0.00059) RY ( 3) O 2 s( 14.50%)p 4.96( 71.98%)d 0.93( 13.52%) 0.0000 0.0057 0.3798 -0.0268 0.0049 0.4782 -0.0028 -0.7008 0.0000 0.0000 0.0323 0.0000 0.0000 -0.3642 0.0396 77. (0.00021) RY ( 4) O 2 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 -0.0384 0.0000 0.7403 -0.6712 0.0000 0.0000 78. (0.00018) RY ( 5) O 2 s( 65.18%)p 0.49( 31.94%)d 0.04( 2.88%) 0.0000 -0.0055 0.7958 -0.1360 0.0023 -0.5645 0.0002 -0.0272 0.0000 0.0000 -0.0849 0.0000 0.0000 0.1382 -0.0501 79. (0.00008) RY ( 6) O 2 s( 8.52%)p 1.55( 13.22%)d 9.19( 78.26%) 80. (0.00004) RY ( 7) O 2 s( 56.96%)p 0.00( 0.28%)d 0.75( 42.76%) 81. (0.00002) RY ( 8) O 2 s( 22.21%)p 0.31( 6.78%)d 3.20( 71.02%) 82. (0.00001) RY ( 9) O 2 s( 12.17%)p 0.37( 4.48%)d 6.85( 83.35%) 83. (0.00001) RY (10) O 2 s( 0.00%)p 1.00( 2.45%)d39.86( 97.55%) 84. (0.00578) RY ( 1) C 3 s( 1.81%)p53.14( 96.41%)d 0.98( 1.78%) 0.0000 0.0324 0.1062 0.0762 -0.0289 0.8774 -0.0092 0.4398 0.0000 0.0000 0.0672 0.0000 0.0000 0.1148 -0.0088 85. (0.00391) RY ( 2) C 3 s( 0.55%)p99.99( 83.94%)d28.34( 15.51%) 0.0000 0.0163 0.0684 0.0230 0.0066 0.3530 -0.0186 -0.8452 0.0000 0.0000 0.1859 0.0000 0.0000 0.3458 -0.0322 86. (0.00208) RY ( 3) C 3 s( 0.00%)p 1.00( 4.75%)d20.07( 95.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.2170 0.0000 0.9706 -0.1021 0.0000 0.0000 87. (0.00115) RY ( 4) C 3 s( 55.56%)p 0.05( 2.54%)d 0.75( 41.90%) 0.0000 0.0001 0.7409 0.0820 -0.0289 -0.1467 0.0056 0.0550 0.0000 0.0000 0.6104 0.0000 0.0000 -0.1851 0.1100 88. (0.00076) RY ( 5) C 3 s( 0.00%)p 1.00( 51.03%)d 0.96( 48.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.7143 0.0000 0.2292 0.6612 0.0000 0.0000 89. (0.00046) RY ( 6) C 3 s( 0.00%)p 1.00( 44.27%)d 1.26( 55.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 -0.6653 0.0000 -0.0707 0.7432 0.0000 0.0000 90. (0.00027) RY ( 7) C 3 s( 51.42%)p 0.00( 0.24%)d 0.94( 48.35%) 0.0000 0.0021 0.6431 -0.3171 0.0016 0.0077 0.0087 -0.0471 0.0000 0.0000 -0.6789 0.0000 0.0000 0.1292 -0.0766 91. (0.00013) RY ( 8) C 3 s( 15.07%)p 0.87( 13.08%)d 4.77( 71.85%) 0.0000 0.0195 0.0396 0.3856 -0.0218 0.2269 0.0138 -0.2805 0.0000 0.0000 -0.2871 0.0000 0.0000 -0.7813 0.1601 92. (0.00006) RY ( 9) C 3 s( 75.18%)p 0.05( 3.64%)d 0.28( 21.18%) 93. (0.00001) RY (10) C 3 s( 0.60%)p 0.36( 0.22%)d99.99( 99.18%) 94. (0.00365) RY ( 1) C 4 s( 0.39%)p99.99( 93.12%)d16.88( 6.50%) 0.0000 0.0085 0.0613 -0.0048 0.0076 -0.1091 -0.0213 -0.9585 0.0000 0.0000 -0.1756 0.0000 0.0000 -0.1824 -0.0300 95. (0.00251) RY ( 2) C 4 s( 1.06%)p92.27( 97.80%)d 1.08( 1.14%) 0.0000 0.0031 0.1029 -0.0012 -0.0187 0.9834 -0.0202 -0.1010 0.0000 0.0000 0.0660 0.0000 0.0000 -0.0842 -0.0021 96. (0.00088) RY ( 3) C 4 s( 0.00%)p 1.00( 49.06%)d 1.04( 50.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.7003 0.0000 0.7065 0.1018 0.0000 0.0000 97. (0.00062) RY ( 4) C 4 s( 0.00%)p 1.00( 48.72%)d 1.05( 51.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.6979 0.0000 -0.6477 -0.3054 0.0000 0.0000 98. (0.00020) RY ( 5) C 4 s( 92.61%)p 0.02( 2.08%)d 0.06( 5.32%) 0.0000 0.0016 0.9208 0.2797 0.0084 -0.1114 -0.0137 0.0900 0.0000 0.0000 0.1039 0.0000 0.0000 -0.2052 0.0160 99. (0.00005) RY ( 6) C 4 s( 11.99%)p 0.05( 0.65%)d 7.29( 87.36%) 100. (0.00003) RY ( 7) C 4 s( 79.87%)p 0.02( 1.72%)d 0.23( 18.40%) 101. (0.00002) RY ( 8) C 4 s( 0.00%)p 1.00( 2.28%)d42.92( 97.72%) 102. (0.00002) RY ( 9) C 4 s( 12.92%)p 0.36( 4.64%)d 6.38( 82.44%) 103. (0.00001) RY (10) C 4 s( 1.23%)p 0.10( 0.12%)d80.37( 98.65%) 104. (0.00537) RY ( 1) C 5 s( 3.32%)p28.07( 93.27%)d 1.02( 3.41%) 0.0000 -0.0058 0.1819 -0.0101 0.0039 0.9505 0.0153 0.1701 0.0000 0.0000 -0.1703 0.0000 0.0000 0.0710 0.0047 105. (0.00440) RY ( 2) C 5 s( 0.11%)p99.99( 95.75%)d36.25( 4.13%) 0.0000 0.0048 0.0319 -0.0101 -0.0174 0.1882 0.0042 -0.9601 0.0000 0.0000 0.1703 0.0000 0.0000 0.1085 -0.0237 106. (0.00087) RY ( 3) C 5 s( 0.00%)p 1.00( 75.33%)d 0.33( 24.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 0.8678 0.0000 -0.3439 0.3584 0.0000 0.0000 107. (0.00066) RY ( 4) C 5 s( 0.00%)p 1.00( 24.68%)d 3.05( 75.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 -0.4968 0.0000 -0.6052 0.6220 0.0000 0.0000 108. (0.00061) RY ( 5) C 5 s( 84.98%)p 0.02( 1.45%)d 0.16( 13.57%) 0.0000 0.0039 0.9209 -0.0417 -0.0153 -0.1188 -0.0039 0.0095 0.0000 0.0000 0.2037 0.0000 0.0000 -0.3070 -0.0032 109. (0.00021) RY ( 6) C 5 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 -0.0031 0.0000 0.7179 0.6961 0.0000 0.0000 110. (0.00011) RY ( 7) C 5 s( 44.67%)p 0.05( 2.32%)d 1.19( 53.01%) 0.0000 0.0008 -0.0612 0.6655 -0.0029 0.0093 0.0126 -0.1515 0.0000 0.0000 -0.4434 0.0000 0.0000 -0.5769 0.0256 111. (0.00008) RY ( 8) C 5 s( 35.68%)p 0.07( 2.46%)d 1.73( 61.86%) 112. (0.00003) RY ( 9) C 5 s( 31.17%)p 0.15( 4.79%)d 2.05( 64.04%) 113. (0.00001) RY (10) C 5 s( 0.12%)p 0.33( 0.04%)d99.99( 99.85%) 114. (0.00534) RY ( 1) C 6 s( 0.09%)p99.99( 95.67%)d47.78( 4.24%) 0.0000 0.0066 0.0283 -0.0066 -0.0257 -0.9614 0.0168 -0.1771 0.0000 0.0000 -0.1408 0.0000 0.0000 0.1483 -0.0251 115. (0.00330) RY ( 2) C 6 s( 0.28%)p99.99( 97.00%)d 9.76( 2.72%) 0.0000 -0.0123 0.0424 0.0289 0.0231 0.1544 0.0255 -0.9721 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.1648 0.0037 116. (0.00091) RY ( 3) C 6 s( 0.00%)p 1.00( 32.82%)d 2.05( 67.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.5727 0.0000 0.2060 0.7933 0.0000 0.0000 117. (0.00041) RY ( 4) C 6 s( 0.00%)p 1.00( 60.42%)d 0.66( 39.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.7773 0.0000 -0.4438 -0.4459 0.0000 0.0000 118. (0.00013) RY ( 5) C 6 s( 72.55%)p 0.01( 0.92%)d 0.37( 26.53%) 0.0000 0.0068 0.8435 0.1178 -0.0205 0.0267 -0.0124 0.0891 0.0000 0.0000 -0.4262 0.0000 0.0000 -0.2632 0.1199 119. (0.00008) RY ( 6) C 6 s( 25.49%)p 0.03( 0.75%)d 2.89( 73.76%) 120. (0.00003) RY ( 7) C 6 s( 93.58%)p 0.01( 0.53%)d 0.06( 5.89%) 121. (0.00002) RY ( 8) C 6 s( 5.70%)p 0.90( 5.13%)d15.65( 89.18%) 122. (0.00001) RY ( 9) C 6 s( 2.37%)p 0.05( 0.11%)d41.11( 97.52%) 123. (0.00000) RY (10) C 6 s( 0.00%)p 1.00( 6.82%)d13.67( 93.18%) 124. (0.00434) RY ( 1) C 7 s( 0.07%)p99.99( 94.36%)d82.81( 5.58%) 0.0000 -0.0117 -0.0138 0.0186 0.0197 -0.1295 -0.0286 -0.9621 0.0000 0.0000 0.0755 0.0000 0.0000 0.2226 0.0224 125. (0.00293) RY ( 2) C 7 s( 0.07%)p99.99( 97.80%)d30.19( 2.13%) 0.0000 -0.0085 0.0207 0.0143 -0.0346 0.9827 -0.0137 -0.1046 0.0000 0.0000 -0.0501 0.0000 0.0000 0.1365 0.0125 126. (0.00062) RY ( 3) C 7 s( 0.00%)p 1.00( 97.04%)d 0.03( 2.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.9851 0.0000 0.1167 0.1263 0.0000 0.0000 127. (0.00056) RY ( 4) C 7 s( 0.00%)p 1.00( 1.99%)d49.17( 98.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.1409 0.0000 0.9688 0.2037 0.0000 0.0000 128. (0.00032) RY ( 5) C 7 s( 98.33%)p 0.00( 0.16%)d 0.02( 1.51%) 0.0000 0.0027 0.9759 0.1759 0.0027 -0.0313 0.0193 -0.0154 0.0000 0.0000 -0.1219 0.0000 0.0000 0.0064 -0.0145 129. (0.00009) RY ( 6) C 7 s( 3.95%)p 0.53( 2.10%)d23.76( 93.95%) 130. (0.00004) RY ( 7) C 7 s( 92.88%)p 0.00( 0.03%)d 0.08( 7.09%) 131. (0.00003) RY ( 8) C 7 s( 0.00%)p 1.00( 1.02%)d97.14( 98.98%) 132. (0.00001) RY ( 9) C 7 s( 4.63%)p 0.88( 4.06%)d19.72( 91.31%) 133. (0.00000) RY (10) C 7 s( 0.14%)p11.60( 1.60%)d99.99( 98.26%) 134. (0.00633) RY ( 1) C 8 s( 2.25%)p42.84( 96.24%)d 0.67( 1.51%) 0.0000 0.0463 0.1199 0.0771 -0.0072 0.2047 -0.0286 0.9590 0.0000 0.0000 0.1077 0.0000 0.0000 -0.0592 -0.0033 135. (0.00387) RY ( 2) C 8 s( 0.59%)p99.99( 93.17%)d10.67( 6.25%) 0.0000 -0.0122 0.0751 -0.0080 -0.0125 -0.9389 -0.0015 0.2238 0.0000 0.0000 -0.2044 0.0000 0.0000 0.1397 0.0340 136. (0.00246) RY ( 3) C 8 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0082 0.0000 0.8289 0.5590 0.0000 0.0000 137. (0.00143) RY ( 4) C 8 s( 39.01%)p 0.04( 1.44%)d 1.53( 59.55%) 0.0000 -0.0009 0.6226 0.0505 -0.0060 -0.0571 -0.0252 -0.1023 0.0000 0.0000 -0.1324 0.0000 0.0000 -0.7585 0.0505 138. (0.00069) RY ( 5) C 8 s( 0.00%)p 1.00( 9.34%)d 9.70( 90.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0113 0.3055 0.0000 -0.5343 0.7881 0.0000 0.0000 139. (0.00056) RY ( 6) C 8 s( 27.49%)p 0.23( 6.39%)d 2.41( 66.12%) 0.0000 0.0132 0.5168 0.0876 -0.0285 0.2492 -0.0175 -0.0257 0.0000 0.0000 -0.5984 0.0000 0.0000 0.5299 0.1495 140. (0.00030) RY ( 7) C 8 s( 0.00%)p 1.00( 90.66%)d 0.10( 9.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.9521 0.0000 0.1646 -0.2576 0.0000 0.0000 141. (0.00016) RY ( 8) C 8 s( 41.93%)p 0.03( 1.23%)d 1.36( 56.84%) 0.0000 -0.0084 0.5582 -0.3281 0.0050 -0.0731 0.0131 -0.0823 0.0000 0.0000 0.6701 0.0000 0.0000 0.3283 -0.1077 142. (0.00005) RY ( 9) C 8 s( 87.90%)p 0.02( 1.43%)d 0.12( 10.67%) 143. (0.00000) RY (10) C 8 s( 1.08%)p 0.08( 0.09%)d91.84( 98.83%) 144. (0.00185) RY ( 1) O 9 s( 0.00%)p 1.00( 93.29%)d 0.07( 6.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 0.9659 0.0000 0.2259 0.1265 0.0000 0.0000 145. (0.00145) RY ( 2) O 9 s( 3.65%)p25.17( 91.81%)d 1.24( 4.54%) 0.0000 0.0039 0.1906 -0.0115 -0.0040 -0.4395 0.0030 0.8515 0.0000 0.0000 0.0002 0.0000 0.0000 -0.2128 0.0109 146. (0.00010) RY ( 3) O 9 s( 28.28%)p 2.40( 67.79%)d 0.14( 3.93%) 0.0000 -0.0087 0.4643 -0.2591 0.0178 -0.7000 0.0029 -0.4331 0.0000 0.0000 0.0560 0.0000 0.0000 0.1483 0.1191 147. (0.00005) RY ( 4) O 9 s( 33.04%)p 0.24( 7.90%)d 1.79( 59.06%) 148. (0.00003) RY ( 5) O 9 s( 48.46%)p 0.58( 27.88%)d 0.49( 23.67%) 149. (0.00001) RY ( 6) O 9 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 150. (0.00001) RY ( 7) O 9 s( 31.37%)p 0.10( 3.00%)d 2.09( 65.63%) 151. (0.00000) RY ( 8) O 9 s( 33.38%)p 0.05( 1.60%)d 1.95( 65.02%) 152. (0.00000) RY ( 9) O 9 s( 0.00%)p 1.00( 6.70%)d13.93( 93.30%) 153. (0.00000) RY (10) O 9 s( 21.88%)p 0.02( 0.46%)d 3.55( 77.66%) 154. (0.00191) RY ( 1) H 10 s(100.00%) 0.0088 1.0000 155. (0.00091) RY ( 1) H 11 s(100.00%) -0.0021 1.0000 156. (0.00167) RY ( 1) H 12 s(100.00%) -0.0037 1.0000 157. (0.01267) RY ( 1) C 13 s( 14.27%)p 5.92( 84.46%)d 0.09( 1.27%) 0.0000 0.0591 0.3672 0.0659 0.0748 -0.8935 0.0069 0.2014 0.0000 0.0000 0.0853 0.0000 0.0000 0.0733 0.0050 158. (0.00496) RY ( 2) C 13 s( 25.52%)p 0.13( 3.35%)d 2.79( 71.13%) 0.0000 -0.0016 0.5045 -0.0257 0.0170 0.1299 -0.0451 0.1197 0.0000 0.0000 -0.7466 0.0000 0.0000 -0.3900 -0.0430 159. (0.00201) RY ( 3) C 13 s( 13.28%)p 5.79( 76.83%)d 0.75( 9.89%) 0.0000 0.0062 0.3617 0.0438 0.0373 -0.0398 -0.0256 -0.8744 0.0000 0.0000 0.2149 0.0000 0.0000 -0.2272 0.0333 160. (0.00134) RY ( 4) C 13 s( 0.00%)p 1.00( 6.08%)d15.45( 93.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0505 -0.2413 0.0000 0.9484 0.1994 0.0000 0.0000 161. (0.00026) RY ( 5) C 13 s( 43.10%)p 0.67( 28.72%)d 0.65( 28.17%) 0.0000 -0.0071 0.6517 -0.0790 0.0240 0.4009 -0.0104 0.3547 0.0000 0.0000 0.5200 0.0000 0.0000 0.0916 0.0540 162. (0.00012) RY ( 6) C 13 s( 0.00%)p 1.00( 92.52%)d 0.08( 7.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.9618 0.0000 0.2618 -0.0789 0.0000 0.0000 163. (0.00005) RY ( 7) C 13 s( 92.68%)p 0.01( 1.19%)d 0.07( 6.13%) 164. (0.00001) RY ( 8) C 13 s( 0.00%)p 1.00( 1.67%)d58.97( 98.33%) 165. (0.00000) RY ( 9) C 13 s( 5.51%)p 0.78( 4.29%)d16.38( 90.20%) 166. (0.00000) RY (10) C 13 s( 5.54%)p 0.28( 1.55%)d16.79( 92.92%) 167. (0.00327) RY ( 1) O 14 s( 0.89%)p99.99( 98.70%)d 0.46( 0.41%) 0.0000 -0.0009 0.0925 0.0171 0.0006 -0.2040 0.0107 -0.9723 0.0000 0.0000 -0.0320 0.0000 0.0000 -0.0521 0.0190 168. (0.00046) RY ( 2) O 14 s( 0.00%)p 1.00( 96.91%)d 0.03( 3.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0169 0.9843 0.0000 0.1571 0.0789 0.0000 0.0000 169. (0.00027) RY ( 3) O 14 s( 53.65%)p 0.49( 26.13%)d 0.38( 20.22%) 0.0000 0.0156 0.7095 0.1814 -0.0449 -0.4727 0.0136 0.1888 0.0000 0.0000 0.1497 0.0000 0.0000 -0.3635 0.2182 170. (0.00003) RY ( 4) O 14 s( 59.23%)p 0.13( 7.41%)d 0.56( 33.36%) 171. (0.00002) RY ( 5) O 14 s( 46.59%)p 0.86( 40.04%)d 0.29( 13.37%) 172. (0.00000) RY ( 6) O 14 s( 15.63%)p 0.80( 12.52%)d 4.60( 71.85%) 173. (0.00000) RY ( 7) O 14 s( 0.00%)p 1.00( 3.23%)d29.99( 96.77%) 174. (0.00000) RY ( 8) O 14 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 175. (0.00000) RY ( 9) O 14 s( 21.77%)p 0.72( 15.69%)d 2.87( 62.54%) 176. (0.00000) RY (10) O 14 s( 2.24%)p 0.05( 0.11%)d43.50( 97.64%) 177. (0.00288) RY ( 1) H 15 s(100.00%) -0.0108 0.9999 178. (0.00121) RY ( 1) H 16 s(100.00%) -0.0026 1.0000 179. (0.00034) RY ( 1) H 17 s(100.00%) -0.0008 1.0000 180. (0.00140) RY ( 1) H 18 s(100.00%) -0.0037 1.0000 181. (0.00140) RY ( 1) H 19 s(100.00%) -0.0037 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 =============================================================================== 12. LP ( 1) O 2 -- -- 90.0 227.9 -- -- -- -- 13. LP ( 2) O 2 -- -- 0.4 38.7 -- -- -- -- 14. LP ( 1) O 9 -- -- 90.0 274.3 -- -- -- -- 15. LP ( 2) O 9 -- -- 0.5 91.2 -- -- -- -- 16. LP ( 1) O 14 -- -- 90.0 348.6 -- -- -- -- 17. LP ( 2) O 14 -- -- 90.0 257.2 -- -- -- -- 20. BD ( 1) C 1- H 18 35.3 54.5 34.3 52.7 1.4 -- -- -- 21. BD ( 1) C 1- H 19 144.7 54.5 145.7 52.7 1.4 -- -- -- 22. BD ( 1) O 2- C 3 90.0 349.3 -- -- -- 90.0 167.0 2.3 23. BD ( 1) C 3- C 4 90.0 42.9 90.0 46.5 3.6 90.0 220.7 2.2 24. BD ( 2) C 3- C 4 90.0 42.9 0.8 15.7 89.3 0.8 236.3 89.2 25. BD ( 1) C 3- C 8 90.0 282.9 90.0 280.2 2.7 90.0 105.6 2.7 26. BD ( 1) C 4- C 5 90.0 342.4 -- -- -- 90.0 161.1 1.2 28. BD ( 1) C 5- C 6 90.0 282.8 90.0 284.1 1.3 -- -- -- 29. BD ( 2) C 5- C 6 90.0 282.8 179.5 275.9 89.5 179.2 125.4 89.3 30. BD ( 1) C 5- C 13 90.0 42.9 -- -- -- 90.0 224.9 2.0 31. BD ( 1) C 6- C 7 90.0 223.0 90.0 224.6 1.6 90.0 41.5 1.5 33. BD ( 1) C 7- C 8 90.0 162.7 90.0 163.9 1.2 90.0 339.3 3.4 34. BD ( 2) C 7- C 8 90.0 162.7 179.2 132.9 89.3 179.2 12.5 89.3 37. BD ( 1) O 9- H 10 90.0 150.3 90.0 154.5 4.2 -- -- -- 39. BD ( 2) C 13- O 14 90.0 347.5 178.0 348.4 88.0 179.3 168.1 89.3 40. BD ( 1) C 13- H 15 90.0 108.1 90.0 104.9 3.2 -- -- -- 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 12. LP ( 1) O 2 42. BD*( 1) C 1- H 17 2.17 1.12 0.044 12. LP ( 1) O 2 43. BD*( 1) C 1- H 18 1.24 1.09 0.033 12. LP ( 1) O 2 44. BD*( 1) C 1- H 19 1.24 1.09 0.033 12. LP ( 1) O 2 46. BD*( 1) C 3- C 4 7.76 1.23 0.087 12. LP ( 1) O 2 48. BD*( 1) C 3- C 8 1.33 1.19 0.035 12. LP ( 1) O 2 60. BD*( 1) O 9- H 10 3.73 1.10 0.057 12. LP ( 1) O 2 64. RY ( 1) C 1 1.54 1.77 0.047 12. LP ( 1) O 2 84. RY ( 1) C 3 1.77 1.64 0.048 12. LP ( 1) O 2 85. RY ( 2) C 3 0.85 1.92 0.036 13. LP ( 2) O 2 43. BD*( 1) C 1- H 18 6.55 0.90 0.068 13. LP ( 2) O 2 44. BD*( 1) C 1- H 19 6.55 0.90 0.068 13. LP ( 2) O 2 47. BD*( 2) C 3- C 4 36.06 0.46 0.115 13. LP ( 2) O 2 66. RY ( 3) C 1 1.62 2.38 0.055 13. LP ( 2) O 2 86. RY ( 3) C 3 2.60 2.36 0.070 14. LP ( 1) O 9 48. BD*( 1) C 3- C 8 7.34 1.20 0.084 14. LP ( 1) O 9 56. BD*( 1) C 7- C 8 0.63 1.24 0.025 14. LP ( 1) O 9 134. RY ( 1) C 8 2.46 1.59 0.056 14. LP ( 1) O 9 137. RY ( 4) C 8 0.78 2.66 0.041 15. LP ( 2) O 9 57. BD*( 2) C 7- C 8 42.21 0.45 0.123 15. LP ( 2) O 9 136. RY ( 3) C 8 2.70 2.40 0.072 16. LP ( 1) O 14 53. BD*( 1) C 5- C 13 1.47 1.17 0.037 16. LP ( 1) O 14 63. BD*( 1) C 13- H 15 0.89 1.13 0.028 16. LP ( 1) O 14 157. RY ( 1) C 13 9.28 1.49 0.105 17. LP ( 2) O 14 53. BD*( 1) C 5- C 13 23.00 0.86 0.125 17. LP ( 2) O 14 63. BD*( 1) C 13- H 15 26.12 0.81 0.130 17. LP ( 2) O 14 158. RY ( 2) C 13 3.63 2.42 0.084 17. LP ( 2) O 14 161. RY ( 5) C 13 1.15 1.71 0.040 18. BD ( 1) C 1- O 2 48. BD*( 1) C 3- C 8 2.74 1.44 0.056 18. BD ( 1) C 1- O 2 84. RY ( 1) C 3 0.67 1.89 0.032 18. BD ( 1) C 1- O 2 85. RY ( 2) C 3 1.34 2.17 0.048 19. BD ( 1) C 1- H 17 45. BD*( 1) O 2- C 3 3.27 1.01 0.051 19. BD ( 1) C 1- H 17 75. RY ( 2) O 2 0.77 1.84 0.034 20. BD ( 1) C 1- H 18 74. RY ( 1) O 2 0.77 1.70 0.032 21. BD ( 1) C 1- H 19 74. RY ( 1) O 2 0.77 1.70 0.032 22. BD ( 1) O 2- C 3 42. BD*( 1) C 1- H 17 0.88 1.42 0.032 22. BD ( 1) O 2- C 3 46. BD*( 1) C 3- C 4 0.69 1.53 0.029 22. BD ( 1) O 2- C 3 49. BD*( 1) C 4- C 5 0.98 1.53 0.034 22. BD ( 1) O 2- C 3 56. BD*( 1) C 7- C 8 1.61 1.53 0.044 22. BD ( 1) O 2- C 3 65. RY ( 2) C 1 1.20 1.62 0.039 22. BD ( 1) O 2- C 3 135. RY ( 2) C 8 0.59 1.99 0.031 23. BD ( 1) C 3- C 4 48. BD*( 1) C 3- C 8 3.14 1.29 0.057 23. BD ( 1) C 3- C 4 49. BD*( 1) C 4- C 5 2.57 1.33 0.052 23. BD ( 1) C 3- C 4 50. BD*( 1) C 4- H 16 1.50 1.23 0.038 23. BD ( 1) C 3- C 4 53. BD*( 1) C 5- C 13 2.61 1.23 0.051 23. BD ( 1) C 3- C 4 59. BD*( 1) C 8- O 9 2.70 1.15 0.050 23. BD ( 1) C 3- C 4 105. RY ( 2) C 5 2.57 1.95 0.063 23. BD ( 1) C 3- C 4 135. RY ( 2) C 8 1.64 1.80 0.049 24. BD ( 2) C 3- C 4 52. BD*( 2) C 5- C 6 24.04 0.39 0.086 24. BD ( 2) C 3- C 4 57. BD*( 2) C 7- C 8 26.80 0.38 0.090 24. BD ( 2) C 3- C 4 74. RY ( 1) O 2 1.20 1.43 0.037 24. BD ( 2) C 3- C 4 106. RY ( 3) C 5 1.62 1.37 0.042 24. BD ( 2) C 3- C 4 138. RY ( 5) C 8 0.92 2.15 0.040 25. BD ( 1) C 3- C 8 41. BD*( 1) C 1- O 2 2.84 1.05 0.049 25. BD ( 1) C 3- C 8 46. BD*( 1) C 3- C 4 2.75 1.34 0.054 25. BD ( 1) C 3- C 8 50. BD*( 1) C 4- H 16 2.30 1.23 0.048 25. BD ( 1) C 3- C 8 56. BD*( 1) C 7- C 8 2.15 1.33 0.048 25. BD ( 1) C 3- C 8 58. BD*( 1) C 7- H 11 1.81 1.26 0.043 25. BD ( 1) C 3- C 8 75. RY ( 2) O 2 0.87 1.95 0.037 25. BD ( 1) C 3- C 8 95. RY ( 2) C 4 1.29 1.64 0.041 25. BD ( 1) C 3- C 8 124. RY ( 1) C 7 1.49 1.97 0.048 25. BD ( 1) C 3- C 8 145. RY ( 2) O 9 0.69 1.96 0.033 26. BD ( 1) C 4- C 5 45. BD*( 1) O 2- C 3 5.40 1.09 0.069 26. BD ( 1) C 4- C 5 46. BD*( 1) C 3- C 4 2.54 1.30 0.051 26. BD ( 1) C 4- C 5 50. BD*( 1) C 4- H 16 1.59 1.19 0.039 26. BD ( 1) C 4- C 5 51. BD*( 1) C 5- C 6 3.07 1.31 0.057 26. BD ( 1) C 4- C 5 53. BD*( 1) C 5- C 13 1.19 1.19 0.034 26. BD ( 1) C 4- C 5 55. BD*( 1) C 6- H 12 1.88 1.24 0.043 26. BD ( 1) C 4- C 5 61. BD*( 1) C 13- O 14 1.36 1.37 0.039 26. BD ( 1) C 4- C 5 85. RY ( 2) C 3 1.94 1.99 0.055 26. BD ( 1) C 4- C 5 114. RY ( 1) C 6 1.02 1.89 0.039 26. BD ( 1) C 4- C 5 159. RY ( 3) C 13 0.67 1.75 0.031 27. BD ( 1) C 4- H 16 45. BD*( 1) O 2- C 3 1.05 1.00 0.029 27. BD ( 1) C 4- H 16 46. BD*( 1) C 3- C 4 0.80 1.21 0.028 27. BD ( 1) C 4- H 16 48. BD*( 1) C 3- C 8 4.07 1.17 0.062 27. BD ( 1) C 4- H 16 49. BD*( 1) C 4- C 5 0.91 1.21 0.030 27. BD ( 1) C 4- H 16 51. BD*( 1) C 5- C 6 3.83 1.22 0.061 27. BD ( 1) C 4- H 16 104. RY ( 1) C 5 0.99 1.92 0.039 27. BD ( 1) C 4- H 16 105. RY ( 2) C 5 0.54 1.82 0.028 28. BD ( 1) C 5- C 6 49. BD*( 1) C 4- C 5 3.01 1.30 0.056 28. BD ( 1) C 5- C 6 50. BD*( 1) C 4- H 16 2.14 1.19 0.045 28. BD ( 1) C 5- C 6 53. BD*( 1) C 5- C 13 1.78 1.19 0.041 28. BD ( 1) C 5- C 6 54. BD*( 1) C 6- C 7 1.86 1.32 0.044 28. BD ( 1) C 5- C 6 55. BD*( 1) C 6- H 12 1.37 1.23 0.037 28. BD ( 1) C 5- C 6 58. BD*( 1) C 7- H 11 2.34 1.22 0.048 28. BD ( 1) C 5- C 6 63. BD*( 1) C 13- H 15 1.00 1.15 0.030 28. BD ( 1) C 5- C 6 94. RY ( 1) C 4 0.86 1.94 0.036 28. BD ( 1) C 5- C 6 124. RY ( 1) C 7 0.53 1.93 0.029 28. BD ( 1) C 5- C 6 125. RY ( 2) C 7 1.83 1.50 0.047 28. BD ( 1) C 5- C 6 157. RY ( 1) C 13 0.89 1.51 0.033 28. BD ( 1) C 5- C 6 159. RY ( 3) C 13 0.59 1.74 0.029 29. BD ( 2) C 5- C 6 47. BD*( 2) C 3- C 4 29.78 0.34 0.090 29. BD ( 2) C 5- C 6 57. BD*( 2) C 7- C 8 24.84 0.35 0.083 29. BD ( 2) C 5- C 6 62. BD*( 2) C 13- O 14 25.18 0.36 0.085 29. BD ( 2) C 5- C 6 96. RY ( 3) C 4 1.83 1.62 0.049 29. BD ( 2) C 5- C 6 117. RY ( 4) C 6 0.57 1.45 0.026 29. BD ( 2) C 5- C 6 126. RY ( 3) C 7 1.92 0.99 0.039 29. BD ( 2) C 5- C 6 160. RY ( 4) C 13 0.68 2.31 0.035 29. BD ( 2) C 5- C 6 162. RY ( 6) C 13 0.51 1.01 0.020 30. BD ( 1) C 5- C 13 46. BD*( 1) C 3- C 4 2.22 1.29 0.048 30. BD ( 1) C 5- C 13 49. BD*( 1) C 4- C 5 1.49 1.29 0.039 30. BD ( 1) C 5- C 13 51. BD*( 1) C 5- C 6 1.58 1.30 0.040 30. BD ( 1) C 5- C 13 54. BD*( 1) C 6- C 7 2.23 1.31 0.048 30. BD ( 1) C 5- C 13 94. RY ( 1) C 4 1.66 1.93 0.051 30. BD ( 1) C 5- C 13 114. RY ( 1) C 6 1.64 1.88 0.049 30. BD ( 1) C 5- C 13 167. RY ( 1) O 14 1.38 1.89 0.046 31. BD ( 1) C 6- C 7 51. BD*( 1) C 5- C 6 2.09 1.31 0.047 31. BD ( 1) C 6- C 7 53. BD*( 1) C 5- C 13 2.99 1.19 0.053 31. BD ( 1) C 6- C 7 55. BD*( 1) C 6- H 12 1.29 1.24 0.036 31. BD ( 1) C 6- C 7 56. BD*( 1) C 7- C 8 1.81 1.30 0.043 31. BD ( 1) C 6- C 7 58. BD*( 1) C 7- H 11 1.56 1.22 0.039 31. BD ( 1) C 6- C 7 59. BD*( 1) C 8- O 9 3.96 1.11 0.059 31. BD ( 1) C 6- C 7 104. RY ( 1) C 5 2.34 2.01 0.061 31. BD ( 1) C 6- C 7 134. RY ( 1) C 8 1.83 1.65 0.049 32. BD ( 1) C 6- H 12 49. BD*( 1) C 4- C 5 4.57 1.18 0.066 32. BD ( 1) C 6- H 12 51. BD*( 1) C 5- C 6 0.83 1.20 0.028 32. BD ( 1) C 6- H 12 53. BD*( 1) C 5- C 13 0.51 1.08 0.021 32. BD ( 1) C 6- H 12 54. BD*( 1) C 6- C 7 0.68 1.20 0.026 32. BD ( 1) C 6- H 12 56. BD*( 1) C 7- C 8 3.59 1.18 0.058 32. BD ( 1) C 6- H 12 104. RY ( 1) C 5 1.02 1.89 0.039 32. BD ( 1) C 6- H 12 124. RY ( 1) C 7 0.71 1.82 0.032 33. BD ( 1) C 7- C 8 45. BD*( 1) O 2- C 3 2.86 1.11 0.050 33. BD ( 1) C 7- C 8 48. BD*( 1) C 3- C 8 2.18 1.28 0.047 33. BD ( 1) C 7- C 8 54. BD*( 1) C 6- C 7 1.82 1.34 0.044 33. BD ( 1) C 7- C 8 55. BD*( 1) C 6- H 12 2.15 1.26 0.046 33. BD ( 1) C 7- C 8 58. BD*( 1) C 7- H 11 1.19 1.25 0.034 33. BD ( 1) C 7- C 8 60. BD*( 1) O 9- H 10 2.00 1.19 0.044 33. BD ( 1) C 7- C 8 84. RY ( 1) C 3 1.48 1.73 0.045 33. BD ( 1) C 7- C 8 115. RY ( 2) C 6 2.03 1.57 0.050 33. BD ( 1) C 7- C 8 145. RY ( 2) O 9 0.71 1.95 0.033 34. BD ( 2) C 7- C 8 47. BD*( 2) C 3- C 4 25.54 0.35 0.085 34. BD ( 2) C 7- C 8 52. BD*( 2) C 5- C 6 33.80 0.37 0.100 34. BD ( 2) C 7- C 8 57. BD*( 2) C 7- C 8 0.79 0.36 0.015 34. BD ( 2) C 7- C 8 89. RY ( 6) C 3 1.36 1.68 0.043 34. BD ( 2) C 7- C 8 117. RY ( 4) C 6 2.14 1.46 0.050 34. BD ( 2) C 7- C 8 144. RY ( 1) O 9 1.83 1.36 0.044 35. BD ( 1) C 7- H 11 48. BD*( 1) C 3- C 8 4.50 1.15 0.064 35. BD ( 1) C 7- H 11 51. BD*( 1) C 5- C 6 3.41 1.20 0.057 35. BD ( 1) C 7- H 11 54. BD*( 1) C 6- C 7 0.83 1.21 0.028 35. BD ( 1) C 7- H 11 56. BD*( 1) C 7- C 8 0.62 1.19 0.024 35. BD ( 1) C 7- H 11 59. BD*( 1) C 8- O 9 1.47 1.00 0.034 35. BD ( 1) C 7- H 11 114. RY ( 1) C 6 0.59 1.78 0.029 35. BD ( 1) C 7- H 11 115. RY ( 2) C 6 0.63 1.44 0.027 35. BD ( 1) C 7- H 11 134. RY ( 1) C 8 0.64 1.54 0.028 36. BD ( 1) C 8- O 9 46. BD*( 1) C 3- C 4 1.49 1.55 0.043 36. BD ( 1) C 8- O 9 54. BD*( 1) C 6- C 7 1.19 1.56 0.038 36. BD ( 1) C 8- O 9 56. BD*( 1) C 7- C 8 0.64 1.54 0.028 36. BD ( 1) C 8- O 9 124. RY ( 1) C 7 0.51 2.18 0.030 37. BD ( 1) O 9- H 10 48. BD*( 1) C 3- C 8 0.79 1.37 0.029 37. BD ( 1) O 9- H 10 56. BD*( 1) C 7- C 8 5.99 1.41 0.082 37. BD ( 1) O 9- H 10 134. RY ( 1) C 8 1.31 1.76 0.043 37. BD ( 1) O 9- H 10 135. RY ( 2) C 8 0.55 1.88 0.029 38. BD ( 1) C 13- O 14 49. BD*( 1) C 4- C 5 1.14 1.64 0.039 38. BD ( 1) C 13- O 14 105. RY ( 2) C 5 1.36 2.25 0.049 39. BD ( 2) C 13- O 14 52. BD*( 2) C 5- C 6 5.69 0.51 0.048 40. BD ( 1) C 13- H 15 51. BD*( 1) C 5- C 6 3.82 1.22 0.061 40. BD ( 1) C 13- H 15 104. RY ( 1) C 5 0.92 1.92 0.038 40. BD ( 1) C 13- H 15 167. RY ( 1) O 14 1.78 1.82 0.051 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H8O3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.61939 2. CR ( 1) O 2 2.00000 -19.69573 3. CR ( 1) C 3 2.00000 -10.62365 4. CR ( 1) C 4 2.00000 -10.57158 5. CR ( 1) C 5 2.00000 -10.55826 6. CR ( 1) C 6 2.00000 -10.55966 7. CR ( 1) C 7 2.00000 -10.55728 8. CR ( 1) C 8 2.00000 -10.62585 9. CR ( 1) O 9 2.00000 -19.67696 10. CR ( 1) C 13 2.00000 -10.63282 11. CR ( 1) O 14 2.00000 -19.63355 12. LP ( 1) O 2 1.95968 -0.59849 46(v),60(r),42(v),84(v) 64(v),48(v),43(v),44(v) 85(v) 13. LP ( 2) O 2 1.87316 -0.40799 47(v),43(v),44(v),86(v) 66(v) 14. LP ( 1) O 9 1.97828 -0.61007 48(v),134(v),137(v),56(v) 15. LP ( 2) O 9 1.86442 -0.39450 57(v),136(v) 16. LP ( 1) O 14 1.98394 -0.64907 157(v),53(v),63(v) 17. LP ( 2) O 14 1.88805 -0.33401 63(v),53(v),158(v),161(v) 18. BD ( 1) C 1- O 2 1.99285 -0.84789 48(v),85(v),84(v) 19. BD ( 1) C 1- H 17 1.99120 -0.58921 45(v),75(v) 20. BD ( 1) C 1- H 18 1.99608 -0.59066 74(v) 21. BD ( 1) C 1- H 19 1.99608 -0.59066 74(v) 22. BD ( 1) O 2- C 3 1.99094 -0.90012 56(v),65(v),49(v),42(v) 46(g),135(v) 23. BD ( 1) C 3- C 4 1.97878 -0.70433 48(g),59(v),53(v),105(v) 49(g),135(v),50(g) 24. BD ( 2) C 3- C 4 1.71491 -0.32045 57(v),52(v),106(v),74(v) 138(v) 25. BD ( 1) C 3- C 8 1.97530 -0.70515 41(v),46(g),50(v),56(g) 58(v),124(v),95(v),75(v) 145(v) 26. BD ( 1) C 4- C 5 1.97109 -0.67001 45(v),51(g),46(g),85(v) 55(v),50(g),61(v),53(g) 114(v),159(v) 27. BD ( 1) C 4- H 16 1.97772 -0.57760 48(v),51(v),45(v),104(v) 49(g),46(g),105(v) 28. BD ( 1) C 5- C 6 1.97463 -0.66582 49(g),58(v),50(v),54(g) 125(v),53(g),55(g),63(v) 157(v),94(v),159(v),124(v) 29. BD ( 2) C 5- C 6 1.65434 -0.29036 47(v),62(v),57(v),126(v) 96(v),160(v),117(g),162(v) 30. BD ( 1) C 5- C 13 1.98281 -0.65649 54(v),46(v),94(v),114(v) 51(g),49(g),167(v) 31. BD ( 1) C 6- C 7 1.97719 -0.66920 59(v),53(v),104(v),51(g) 134(v),56(g),58(g),55(g) 32. BD ( 1) C 6- H 12 1.98061 -0.55344 49(v),56(v),104(v),51(g) 124(v),54(g),53(v) 33. BD ( 1) C 7- C 8 1.97615 -0.69135 45(v),48(g),55(v),115(v) 60(v),54(g),84(v),58(g) 145(v) 34. BD ( 2) C 7- C 8 1.63930 -0.30236 52(v),47(v),117(v),144(v) 89(v),57(g) 35. BD ( 1) C 7- H 11 1.97961 -0.55972 48(v),51(v),59(v),54(g) 134(v),115(v),56(g),114(v) 36. BD ( 1) C 8- O 9 1.99436 -0.91358 46(v),54(v),56(g),124(v) 37. BD ( 1) O 9- H 10 1.98772 -0.78204 56(v),134(v),48(v),135(v) 38. BD ( 1) C 13- O 14 1.99698 -1.01067 105(v),49(v) 39. BD ( 2) C 13- O 14 1.98355 -0.44254 52(v) 40. BD ( 1) C 13- H 15 1.98851 -0.58029 51(v),167(v),104(v) ------ non-Lewis ---------------------------------- 41. BD*( 1) C 1- O 2 0.00718 0.34914 42. BD*( 1) C 1- H 17 0.00692 0.52118 43. BD*( 1) C 1- H 18 0.01766 0.48966 44. BD*( 1) C 1- H 19 0.01766 0.48966 45. BD*( 1) O 2- C 3 0.02657 0.42327 46. BD*( 1) C 3- C 4 0.02365 0.63250 47. BD*( 2) C 3- C 4 0.37024 0.04925 48. BD*( 1) C 3- C 8 0.03748 0.58877 49. BD*( 1) C 4- C 5 0.02011 0.62970 50. BD*( 1) C 4- H 16 0.01501 0.52487 51. BD*( 1) C 5- C 6 0.02200 0.64297 52. BD*( 2) C 5- C 6 0.38245 0.06523 53. BD*( 1) C 5- C 13 0.05834 0.52249 54. BD*( 1) C 6- C 7 0.01106 0.65036 55. BD*( 1) C 6- H 12 0.01411 0.56619 56. BD*( 1) C 7- C 8 0.02191 0.62901 57. BD*( 2) C 7- C 8 0.36639 0.05628 58. BD*( 1) C 7- H 11 0.01184 0.55565 59. BD*( 1) C 8- O 9 0.01693 0.44480 60. BD*( 1) O 9- H 10 0.01466 0.50147 61. BD*( 1) C 13- O 14 0.00269 0.69638 62. BD*( 2) C 13- O 14 0.10470 0.07392 63. BD*( 1) C 13- H 15 0.05880 0.48010 64. RY ( 1) C 1 0.00231 1.17518 65. RY ( 2) C 1 0.00161 0.72026 66. RY ( 3) C 1 0.00143 1.97671 67. RY ( 4) C 1 0.00030 1.84257 68. RY ( 5) C 1 0.00028 0.69493 69. RY ( 6) C 1 0.00002 2.26176 70. RY ( 7) C 1 0.00000 2.83071 71. RY ( 8) C 1 0.00000 1.39219 72. RY ( 9) C 1 0.00000 1.95183 73. RY (10) C 1 0.00000 2.92100 74. RY ( 1) O 2 0.00295 1.10907 75. RY ( 2) O 2 0.00277 1.24584 76. RY ( 3) O 2 0.00059 1.88039 77. RY ( 4) O 2 0.00021 2.00012 78. RY ( 5) O 2 0.00018 2.30649 79. RY ( 6) O 2 0.00008 2.28640 80. RY ( 7) O 2 0.00004 3.00920 81. RY ( 8) O 2 0.00002 2.63536 82. RY ( 9) O 2 0.00001 2.51936 83. RY (10) O 2 0.00001 1.91715 84. RY ( 1) C 3 0.00578 1.03843 85. RY ( 2) C 3 0.00391 1.32348 86. RY ( 3) C 3 0.00208 1.94791 87. RY ( 4) C 3 0.00115 1.81317 88. RY ( 5) C 3 0.00076 1.32182 89. RY ( 6) C 3 0.00046 1.37994 90. RY ( 7) C 3 0.00027 1.96238 91. RY ( 8) C 3 0.00013 2.46190 92. RY ( 9) C 3 0.00006 3.79489 93. RY (10) C 3 0.00001 2.38463 94. RY ( 1) C 4 0.00365 1.27601 95. RY ( 2) C 4 0.00251 0.93016 96. RY ( 3) C 4 0.00088 1.33055 97. RY ( 4) C 4 0.00062 1.31284 98. RY ( 5) C 4 0.00020 1.23665 99. RY ( 6) C 4 0.00005 2.47167 100. RY ( 7) C 4 0.00003 3.73397 101. RY ( 8) C 4 0.00002 1.82826 102. RY ( 9) C 4 0.00002 2.62317 103. RY (10) C 4 0.00001 2.36668 104. RY ( 1) C 5 0.00537 1.33967 105. RY ( 2) C 5 0.00440 1.24255 106. RY ( 3) C 5 0.00087 1.04697 107. RY ( 4) C 5 0.00066 1.67713 108. RY ( 5) C 5 0.00061 1.28643 109. RY ( 6) C 5 0.00021 1.93382 110. RY ( 7) C 5 0.00011 3.26377 111. RY ( 8) C 5 0.00008 2.77041 112. RY ( 9) C 5 0.00003 2.89205 113. RY (10) C 5 0.00001 2.35773 114. RY ( 1) C 6 0.00534 1.21923 115. RY ( 2) C 6 0.00330 0.87771 116. RY ( 3) C 6 0.00091 1.54817 117. RY ( 4) C 6 0.00041 1.15671 118. RY ( 5) C 6 0.00013 1.46467 119. RY ( 6) C 6 0.00008 2.11578 120. RY ( 7) C 6 0.00003 4.01766 121. RY ( 8) C 6 0.00002 2.40670 122. RY ( 9) C 6 0.00001 2.37635 123. RY (10) C 6 0.00000 1.80006 124. RY ( 1) C 7 0.00434 1.26378 125. RY ( 2) C 7 0.00293 0.83798 126. RY ( 3) C 7 0.00062 0.70150 127. RY ( 4) C 7 0.00056 1.95522 128. RY ( 5) C 7 0.00032 1.14729 129. RY ( 6) C 7 0.00009 2.41667 130. RY ( 7) C 7 0.00004 4.09818 131. RY ( 8) C 7 0.00003 1.84203 132. RY ( 9) C 7 0.00001 2.24808 133. RY (10) C 7 0.00000 2.41834 134. RY ( 1) C 8 0.00633 0.98279 135. RY ( 2) C 8 0.00387 1.09425 136. RY ( 3) C 8 0.00246 2.00797 137. RY ( 4) C 8 0.00143 2.05032 138. RY ( 5) C 8 0.00069 1.83404 139. RY ( 6) C 8 0.00056 2.06277 140. RY ( 7) C 8 0.00030 0.81285 141. RY ( 8) C 8 0.00016 2.03094 142. RY ( 9) C 8 0.00005 3.96670 143. RY (10) C 8 0.00000 2.37716 144. RY ( 1) O 9 0.00185 1.05659 145. RY ( 2) O 9 0.00145 1.25691 146. RY ( 3) O 9 0.00010 1.65449 147. RY ( 4) O 9 0.00005 2.36430 148. RY ( 5) O 9 0.00003 1.75478 149. RY ( 6) O 9 0.00001 1.81301 150. RY ( 7) O 9 0.00001 2.75255 151. RY ( 8) O 9 0.00000 2.74889 152. RY ( 9) O 9 0.00000 1.94639 153. RY (10) O 9 0.00000 2.91094 154. RY ( 1) H 10 0.00191 0.70377 155. RY ( 1) H 11 0.00091 0.62772 156. RY ( 1) H 12 0.00167 0.64102 157. RY ( 1) C 13 0.01267 0.84434 158. RY ( 2) C 13 0.00496 2.08311 159. RY ( 3) C 13 0.00201 1.07835 160. RY ( 4) C 13 0.00134 2.02032 161. RY ( 5) C 13 0.00026 1.37195 162. RY ( 6) C 13 0.00012 0.72225 163. RY ( 7) C 13 0.00005 3.76982 164. RY ( 8) C 13 0.00001 1.84399 165. RY ( 9) C 13 0.00000 2.35680 166. RY (10) C 13 0.00000 2.20270 167. RY ( 1) O 14 0.00327 1.23551 168. RY ( 2) O 14 0.00046 1.08474 169. RY ( 3) O 14 0.00027 1.86854 170. RY ( 4) O 14 0.00003 2.67492 171. RY ( 5) O 14 0.00002 1.63382 172. RY ( 6) O 14 0.00000 2.14592 173. RY ( 7) O 14 0.00000 1.96161 174. RY ( 8) O 14 0.00000 1.97839 175. RY ( 9) O 14 0.00000 3.25272 176. RY (10) O 14 0.00000 1.96380 177. RY ( 1) H 15 0.00288 0.68345 178. RY ( 1) H 16 0.00121 0.68203 179. RY ( 1) H 17 0.00034 0.63332 180. RY ( 1) H 18 0.00140 0.69263 181. RY ( 1) H 19 0.00140 0.69263 ------------------------------- Total Lewis 78.24819 ( 97.8102%) Valence non-Lewis 1.62836 ( 2.0354%) Rydberg non-Lewis 0.12345 ( 0.1543%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 9 2 14 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 3 4 S 3 8 S 4 5 S 4 16 D 5 6 S 5 13 S 6 7 S 6 12 D 7 8 S 7 11 S 8 9 S 9 10 D 13 14 S 13 15 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3429482 words of 99889135 available 69 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 28 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.4 above minimum (rhomin=1.75181) Initial loops searched 205 bonding pattern(s); 2 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 Reference 1: rho*=1.85582, f(w)=0.97123 converged after 146 iterations Reference 2: rho*=1.75181, f(w)=0.96851 converged after 125 iterations Multi-ref( 2): D(W)=0.03734, F(W)=0.24167 converged after 214 iterations Delocalization list threshold set to 1.27 kcal/mol for reference 3 Reference 3: rho*=2.29326, f(w)=0.94211 converged after 113 iterations low weight, neglected in multi-reference treatment 1 reference structure has low weight (<35.0% of 13.6%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.48253 1.85582 0.07411 0.97123 0.98237 0.98237 2 0.51747 1.75181 0.06764 0.96851 0.98074 0.98074 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 1 0 5. C 0 0 0 1 0 2 0 0 0 0 0 0 1 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 0 1 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 0 1 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. O 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 13. C 0 0 0 0 1 0 0 0 0 0 0 0 0 2 1 0 0 14. O 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 16. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 ---- --- --- 1. C 1 1 2. O 0 0 3. C 0 0 4. C 0 0 5. C 0 0 6. C 0 0 7. C 0 0 8. C 0 0 9. O 0 0 10. H 0 0 11. H 0 0 12. H 0 0 13. C 0 0 14. O 0 0 15. H 0 0 16. H 0 0 17. H 0 0 18. H 0 0 19. H 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 21.95 2* 20.18 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 3 6.38 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 4 4.29 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 5 4.20 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 4 6 (2) 3.80 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- O 9, C 3, ( O 9) 7 3.57 ( C 7- C 8), C 8- O 9, C 7, ( O 9) 8 2.82 ( C 5- C 6), C 5- C 13, ( C 13- O 14), O 14 9 (2) 2.77 ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 5- C 13, C 6- C 7, ( C 7- C 8), ( C 13- O 14), O 14 10 (2) 2.73 O 2- C 3, ( C 3- C 4), ( O 2), C 4 11 2.44 O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), C 8 12 1.68 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 7 13 1.62 C 13- O 14, ( C 13- H 15), ( O 14), H 15 14 (2) 1.54 ( C 5- C 13), C 13- O 14, C 5, ( O 14) 15 1.51 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 13- O 14, ( C 13- H 15), ( O 14), H 15 16 (2) 1.43 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 13), C 6- C 7, ( C 7- C 8), C 13- O 14, C 5, ( O 14) 17 0.70 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 18 0.51 ( C 3- C 8), C 8- O 9, C 3, ( O 9) 19 (2) 0.51 C 1- O 2, ( C 1- H 18), ( O 2), H 18 20 (2) 0.51 C 1- O 2, ( C 1- H 19), ( O 2), H 19 21 (2) 0.47 C 1- O 2, ( C 1- H 18), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 18 22 (2) 0.47 C 1- O 2, ( C 1- H 19), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 19 23 0.35 ( C 4- C 5), C 5- C 6, ( C 6- H 12), C 4 24 0.35 ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 5- C 13, C 6- C 7, ( C 7- C 8), ( C 13- O 14), C 4 25 0.35 ( O 2- C 3), C 3- C 4, ( C 4- H 16), O 2 26 0.34 ( C 5- C 6), C 5- C 13, ( C 13- O 14), C 6 27 0.32 ( O 2- C 3), C 3- C 8, C 4- C 5, ( C 4- H 16), ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 2 28 0.31 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6- H 12), ( C 7- C 8), C 4 29 0.27 ( C 7- C 8), C 8- O 9, ( O 9- H 10), C 7 30 0.25 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 1 31 0.25 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- O 9, ( O 9- H 10), C 7 32 0.24 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1 33 0.23 C 1- O 2, ( C 1- H 17), ( O 2), H 17 34 0.22 ( C 5- C 6), C 5- C 13, ( C 13- H 15), C 6 35 0.22 C 1- O 2, ( C 1- H 17), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 17 36 0.21 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- C 13, C 6- C 7, ( C 7- C 8), ( C 13- H 15), C 6 37 0.21 C 7- C 8, ( C 7- H 11), ( C 8- O 9), O 9 38 0.19 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 11), ( C 8- O 9), O 9 39 0.18 ( O 2- C 3), C 3- C 8, ( C 7- C 8), C 7 40 0.18 ( C 3- C 4), ( C 4- H 16), C 4, H 16 41 0.18 ( C 3- C 4), C 4- C 5, ( C 5- C 13), C 3 42 0.17 ( C 3- C 4), ( C 4- C 5), C 3, C 4 43 0.17 ( C 7- C 8), C 8- O 9, ( O 9- H 10), H 10 44 0.17 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 7 45 0.17 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 4- H 16), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4, H 16 46 0.16 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- C 13), C 6- C 7, ( C 7- C 8), C 3 47 0.16 ( C 3- C 4), ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3, C 4 48 0.16 C 1- O 2, ( C 1- H 17), ( O 2- C 3), C 3 49 0.15 ( C 3- C 4), ( C 3- C 8), C 3, C 4 50 0.15 C 1- O 2, ( C 1- H 17), ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3 51 0.15 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- O 9, ( O 9- H 10), H 10 52 0.14 ( C 4- C 5), C 5- C 13, ( C 13- O 14), O 14 53 0.14 ( C 6- C 7), C 7- C 8, ( C 8- O 9), O 9 54 0.14 ( C 5- C 6), ( C 6- C 7), C 6, C 7 55 0.14 ( C 3- C 8), C 7- C 8, ( C 7- H 11), C 3 56 0.14 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 8- O 9), O 9 57 0.14 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 11), C 3 58 0.14 ( C 3- C 4), C 3- C 8, ( C 8- O 9), O 9 59 0.14 ( C 6- C 7), ( C 6- H 12), C 6, H 12 60 0.13 O 2- C 3, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), C 4 61 0.13 O 2- H 10, ( O 9- H 10), ( O 2), O 9 62 0.13 ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3, C 4 63 0.13 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), ( C 7- C 8), C 6, C 7 64 0.13 O 2- H 10, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 9- H 10), ( O 2), O 9 65 0.13 ( O 2- C 3), C 3- C 4, ( C 4- C 5), O 2 66 0.13 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- O 9), O 9 67 0.13 ( C 5- C 6), ( C 6- H 12), C 6, H 12 68 0.13 O 2- O 9, ( O 9- H 10), ( O 2), H 10 69 0.13 ( C 5- C 6), C 6- C 7, ( C 7- H 11), C 5 70 0.13 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 6- H 12), ( C 7- C 8), C 6, H 12 71 0.12 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 8 72 0.12 O 2- O 9, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 9- H 10), ( O 2), H 10 73 0.12 ( O 2- C 3), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 2 74 0.12 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 6- H 12), ( C 7- C 8), C 6, H 12 75 0.12 C 4- C 5, ( C 4- H 16), ( C 5- C 6), H 16 76 0.12 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 77 0.11 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 11), C 5 78 0.11 ( O 2- C 3), C 3- C 8, ( C 7- C 8), O 2 79 0.11 ( C 5- C 6), C 6- C 7, ( C 7- H 11), H 11 80 0.11 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), O 2 81 0.11 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 16), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 16 82 0.11 ( C 6- C 7), ( C 7- H 11), C 7, H 11 83 0.11 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 11), H 11 84-141 3.40 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0050 1.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.4018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0198 1.9287 1.0429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 c 0.6180 --- 0.6411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4018 --- 0.4018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 3. C t 0.0000 1.0429 0.0679 1.4574 0.0000 0.0000 0.0000 1.3774 0.0000 c 0.0000 0.6411 --- 1.4042 0.0000 0.0000 0.0000 1.3171 0.0000 i 0.0000 0.4018 --- 0.0531 0.0000 0.0000 0.0000 0.0603 0.0000 4. C t 0.0000 0.0000 1.4574 0.0970 1.4015 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4042 --- 1.3601 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0531 --- 0.0414 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4015 0.1044 1.4431 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3601 --- 1.3409 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0414 --- 0.1022 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4431 0.0662 1.4530 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3409 --- 1.3832 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1022 --- 0.0699 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4530 0.0720 1.4323 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3832 --- 1.3460 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0699 --- 0.0863 0.0000 8. C t 0.0000 0.0000 1.3774 0.0000 0.0000 0.0000 1.4323 0.0351 1.0762 c 0.0000 0.0000 1.3171 0.0000 0.0000 0.0000 1.3460 --- 0.6665 i 0.0000 0.0000 0.0603 0.0000 0.0000 0.0000 0.0863 --- 0.4097 9. O t 0.0000 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 1.0762 1.9333 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6665 --- i 0.0000 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.4097 --- 10. H t 0.0000 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9865 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4676 i 0.0000 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5189 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9838 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7245 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2593 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9832 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7170 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2662 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 1.0305 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9024 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1281 0.0000 0.0000 0.0000 0.0000 14. O 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 15. 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 16. H t 0.0000 0.0000 0.0000 0.9813 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2454 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2205 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 0.9925 0.9902 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7552 0.7697 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2373 0.2205 2. O t 0.0027 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 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. 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 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9813 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7360 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2454 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0305 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9024 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1281 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. 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 9. O t 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.4676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.5189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0057 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 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0070 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 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0083 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 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0013 1.9965 0.9644 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 1.3173 0.7942 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.6791 0.1702 0.0000 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 1.9965 1.9964 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3173 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.6791 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9644 0.0000 0.0313 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7942 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1702 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 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. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 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 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 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 --- 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 Atom 19 ---- ------ 1. C t 0.9902 c 0.7697 i 0.2205 2. O t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. C t 0.0000 c 0.0000 i 0.0000 7. C t 0.0000 c 0.0000 i 0.0000 8. C t 0.0000 c 0.0000 i 0.0000 9. O t 0.0000 c 0.0000 i 0.0000 10. H t 0.0000 c 0.0000 i 0.0000 11. H t 0.0000 c 0.0000 i 0.0000 12. H t 0.0000 c 0.0000 i 0.0000 13. C t 0.0000 c 0.0000 i 0.0000 14. O t 0.0000 c 0.0000 i 0.0000 15. H t 0.0000 c 0.0000 i 0.0000 16. H t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. H t 0.0000 c 0.0000 i 0.0000 19. H t 0.0098 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9926 2.9125 1.0801 2. O 2.0678 1.2591 0.8088 3. C 3.8777 3.3624 0.5152 4. C 3.8402 3.5003 0.3399 5. C 3.8752 3.6035 0.2717 6. C 3.8793 3.4411 0.4382 7. C 3.8691 3.4536 0.4155 8. C 3.8859 3.3295 0.5564 9. O 2.0652 1.1341 0.9311 10. H 0.9891 0.4676 0.5215 11. H 0.9838 0.7245 0.2593 12. H 0.9832 0.7170 0.2662 13. C 3.9914 3.0139 0.9775 14. O 1.9965 1.3173 0.6791 15. H 0.9644 0.7942 0.1702 16. H 0.9813 0.7360 0.2454 17. H 0.9925 0.7552 0.2373 18. H 0.9902 0.7697 0.2205 19. H 0.9902 0.7697 0.2205 $NRTSTR STR ! Wgt = 21.95% LONE 2 2 9 2 14 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 3 4 S 3 8 S 4 5 S 4 16 D 5 6 S 5 13 S 6 7 S 6 12 D 7 8 S 7 11 S 8 9 S 9 10 D 13 14 S 13 15 END END STR ! Wgt = 20.18% LONE 2 2 9 2 14 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 3 4 D 3 8 D 4 5 S 4 16 S 5 6 S 5 13 D 6 7 S 6 12 S 7 8 S 7 11 S 8 9 S 9 10 D 13 14 S 13 15 END END $END Maximum scratch memory used by NBO was 3728027 words (28.44 MB) Maximum scratch memory used by G09NBO was 183010 words (1.40 MB) Read Unf file /scratch/webmo-13362/200921/Gau-17589.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Vanillin NAtoms= 19 NBasis= 181 NBsUse= 181 ICharg= 0 Multip= 1 NE= 80 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= 19 LenBuf= 4000 N= 19 0 0 0 0 Recovered energy= -535.095074927 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-1\SP\RM062X\6-31G(d)\C8H8O3\ZDANOVSKAIA\22-Jan-2018 \0\\#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\Vanillin\\0,1\C\O,1,1.412382007\C,2,1.366754372,1,117.0651863\C,3,1. 383198065,2,126.3522418,1,0.,0\C,4,1.402161594,3,119.4567841,2,180.,0\ C,5,1.393623181,4,120.4293012,3,0.,0\C,6,1.389000907,5,120.1592631,4,0 .,0\C,3,1.40947044,4,120.0251453,5,0.,0\O,8,1.349309119,3,119.6952477, 4,180.,0\H,9,0.971781484,8,107.6969931,3,0.,0\H,7,1.084581794,6,122.01 8352,5,180.,0\H,6,1.08521624,7,121.2810516,8,180.,0\C,5,1.476305576,6, 120.1232562,7,180.,0\O,13,1.209514968,5,124.5445203,6,0.,0\H,13,1.1117 31284,5,114.8202108,6,180.,0\H,4,1.086392823,3,121.0648363,8,180.,0\H, 1,1.089530036,2,106.3459675,3,180.,0\H,1,1.09624392,2,110.8819635,3,-6 0.92328736,0\H,1,1.09624392,2,110.8819635,3,60.92328736,0\\Version=EM6 4L-G09RevD.01\State=1-A'\HF=-535.0950749\RMSD=7.428e-09\Dipole=-1.5136 42,0.,-1.1524843\Quadrupole=-6.3345966,-0.5090688,6.8436654,0.,3.88310 03,0.\PG=CS [SG(C8H6O3),X(H2)]\\@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 5 minutes 11.5 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:26:00 2018.