Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/351354/Gau-15587.inp" -scrdir="/scratch/webmo-13362/351354/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15588. 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 24-Mar-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------------------------------- C6H11O2(+1) protonated ethyl 2-butenoate ---------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 O 4 B6 3 A5 2 D4 0 C 7 B7 4 A6 3 D5 0 C 8 B8 7 A7 4 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 4 D10 0 H 8 B13 7 A12 4 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 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 1.48248 B2 1.3561 B3 1.42971 B4 1.31027 B5 0.9753 B6 1.2916 B7 1.4823 B8 1.51245 B9 1.09458 B10 1.09291 B11 1.09291 B12 1.09562 B13 1.09562 B14 1.08488 B15 1.08946 B16 1.09908 B17 1.0921 B18 1.09908 A1 124.53774 A2 122.26577 A3 119.52976 A4 114.31079 A5 117.60207 A6 122.94095 A7 107.18371 A8 108.57512 A9 110.96254 A10 110.96254 A11 107.316 A12 107.316 A13 122.32687 A14 116.76232 A15 109.65897 A16 113.01431 A17 109.65897 D1 180. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. D8 -60.92225 D9 60.92225 D10 -59.55406 D11 59.55406 D12 0. D13 180. D14 -122.25082 D15 0. D16 122.25082 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.482481 3 6 0 1.117093 0.000000 2.251322 4 6 0 1.060415 0.000000 3.679903 5 8 0 -0.104355 0.000000 4.280000 6 1 0 -0.054212 0.000000 5.254012 7 8 0 2.180390 0.000000 4.323242 8 6 0 2.259696 0.000000 5.803422 9 6 0 3.726468 0.000000 6.172307 10 1 0 3.811554 0.000000 7.263577 11 1 0 4.226631 -0.891945 5.786653 12 1 0 4.226631 0.891945 5.786653 13 1 0 1.747889 0.901730 6.157412 14 1 0 1.747889 -0.901730 6.157412 15 1 0 2.114726 0.000000 1.825067 16 1 0 -0.972762 0.000000 1.973055 17 1 0 -0.552315 0.875338 -0.369755 18 1 0 1.005175 0.000000 -0.426968 19 1 0 -0.552315 -0.875338 -0.369755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482481 0.000000 3 C 2.513234 1.356102 0.000000 4 C 3.829643 2.439907 1.429706 0.000000 5 O 4.281272 2.799465 2.368010 1.310269 0.000000 6 H 5.254292 3.771921 3.223059 1.928785 0.975302 7 O 4.841955 3.581065 2.328831 1.291599 2.285154 8 C 6.227835 4.876142 3.731348 2.438772 2.812393 9 C 7.209989 5.990078 4.709879 3.649646 4.272708 10 H 8.202896 6.924523 5.690591 4.517907 4.923015 11 H 7.221172 6.098022 4.792010 3.906262 4.671510 12 H 7.221172 6.098022 4.792010 3.906262 4.671510 13 H 6.463897 5.071806 4.058148 2.724663 2.787221 14 H 6.463897 5.071806 4.058148 2.724663 2.787221 15 H 2.793373 2.142296 1.084880 2.133539 3.309232 16 H 2.199821 1.089463 2.108299 2.654645 2.464979 17 H 1.099085 2.121802 3.228495 4.445992 4.752589 18 H 1.092098 2.157862 2.680627 4.107242 4.835969 19 H 1.099085 2.121802 3.228495 4.445992 4.752589 6 7 8 9 10 6 H 0.000000 7 O 2.420698 0.000000 8 C 2.378240 1.482303 0.000000 9 C 3.890605 2.410269 1.512447 0.000000 10 H 4.356891 3.362479 2.130802 1.094582 0.000000 11 H 4.405098 2.669127 2.159787 1.092913 1.774587 12 H 4.405098 2.669127 2.159787 1.092913 1.774587 13 H 2.208351 2.089104 1.095616 2.174423 2.509070 14 H 2.208351 2.089104 1.095616 2.174423 2.509070 15 H 4.057334 2.499039 3.980996 4.636401 5.697071 16 H 3.407112 3.932651 5.012035 6.302101 7.132973 17 H 5.713237 5.500738 6.839718 7.865925 8.836137 18 H 5.778913 4.893427 6.355437 7.138337 8.186589 19 H 5.713237 5.500738 6.839718 7.865925 8.836137 11 12 13 14 15 11 H 0.000000 12 H 1.783890 0.000000 13 H 3.082028 2.506337 0.000000 14 H 2.506337 3.082028 1.803460 0.000000 15 H 4.577104 4.577104 4.440372 4.440372 0.000000 16 H 6.509438 6.509438 5.071873 5.071873 3.091032 17 H 7.991431 7.793585 6.920661 7.145126 3.563224 18 H 7.055667 7.055667 6.687212 6.687212 2.510530 19 H 7.793585 7.991431 7.145126 6.920661 3.563224 16 17 18 19 16 H 0.000000 17 H 2.536090 0.000000 18 H 3.110039 1.787530 0.000000 19 H 2.536090 1.750676 1.787530 0.000000 Stoichiometry C6H11O2(1+) Framework group CS[SG(C6H5O2),X(H6)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.770324 -0.396709 0.000000 2 6 0 -2.439844 0.257180 0.000000 3 6 0 -1.257108 -0.406258 0.000000 4 6 0 0.000000 0.274724 0.000000 5 8 0 0.024814 1.584758 0.000000 6 1 0 0.921077 1.969372 0.000000 7 8 0 1.071373 -0.446656 0.000000 8 6 0 2.434768 0.135043 0.000000 9 6 0 3.412791 -1.018632 0.000000 10 1 0 4.429702 -0.613660 0.000000 11 1 0 3.287289 -1.637617 0.891945 12 1 0 3.287289 -1.637617 -0.891945 13 1 0 2.526717 0.750512 -0.901730 14 1 0 2.526717 0.750512 0.901730 15 1 0 -1.199626 -1.489614 0.000000 16 1 0 -2.428632 1.346585 0.000000 17 1 0 -4.345782 -0.064114 -0.875338 18 1 0 -3.710155 -1.487148 0.000000 19 1 0 -4.345782 -0.064114 0.875338 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1939184 0.8264123 0.7393418 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 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 0.5484671660D+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 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 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 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 371.8610998817 Hartrees. NAtoms= 19 NActive= 19 NUniq= 16 SFac= 1.41D+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= 142 RedAO= T EigKep= 2.89D-03 NBF= 104 38 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 104 38 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -385.448172330 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0095 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.42153 -19.41338 -10.55239 -10.43653 -10.40160 Alpha occ. eigenvalues -- -10.37720 -10.33684 -10.33439 -1.34637 -1.26782 Alpha occ. eigenvalues -- -1.00668 -0.96037 -0.90163 -0.83229 -0.82125 Alpha occ. eigenvalues -- -0.76804 -0.74419 -0.69518 -0.69385 -0.62937 Alpha occ. eigenvalues -- -0.62756 -0.60521 -0.58427 -0.56779 -0.55168 Alpha occ. eigenvalues -- -0.55012 -0.54524 -0.53399 -0.52700 -0.51638 Alpha occ. eigenvalues -- -0.44955 Alpha virt. eigenvalues -- -0.25220 -0.12699 -0.11047 -0.08102 -0.05070 Alpha virt. eigenvalues -- -0.02774 -0.02124 -0.01545 0.01300 0.02323 Alpha virt. eigenvalues -- 0.02915 0.03192 0.03454 0.04633 0.04716 Alpha virt. eigenvalues -- 0.07229 0.10741 0.13847 0.18063 0.23352 Alpha virt. eigenvalues -- 0.31038 0.33009 0.35738 0.37647 0.37832 Alpha virt. eigenvalues -- 0.39256 0.39532 0.39871 0.42234 0.43521 Alpha virt. eigenvalues -- 0.46886 0.47793 0.49252 0.51923 0.56086 Alpha virt. eigenvalues -- 0.56541 0.60145 0.61943 0.66792 0.67512 Alpha virt. eigenvalues -- 0.68273 0.71208 0.72088 0.73580 0.74824 Alpha virt. eigenvalues -- 0.74968 0.76162 0.76606 0.78079 0.80819 Alpha virt. eigenvalues -- 0.82358 0.85800 0.88300 0.90392 0.96273 Alpha virt. eigenvalues -- 1.00563 1.05880 1.10088 1.14664 1.16620 Alpha virt. eigenvalues -- 1.18922 1.22239 1.26165 1.26529 1.30070 Alpha virt. eigenvalues -- 1.39104 1.41022 1.49454 1.50936 1.52080 Alpha virt. eigenvalues -- 1.58511 1.62692 1.68938 1.70837 1.72886 Alpha virt. eigenvalues -- 1.74174 1.75443 1.78609 1.79712 1.85185 Alpha virt. eigenvalues -- 1.87916 1.92611 1.95421 1.96893 2.03331 Alpha virt. eigenvalues -- 2.07082 2.10123 2.13231 2.16353 2.16735 Alpha virt. eigenvalues -- 2.18279 2.19277 2.31773 2.34765 2.41347 Alpha virt. eigenvalues -- 2.43188 2.44975 2.55246 2.58296 2.61430 Alpha virt. eigenvalues -- 2.72482 2.93601 2.98465 3.73701 3.91979 Alpha virt. eigenvalues -- 3.99284 4.02171 4.11375 4.17590 4.24826 Alpha virt. eigenvalues -- 4.33065 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.42153 -19.41338 -10.55239 -10.43653 -10.40160 1 1 C 1S 0.00002 0.00001 -0.00004 -0.00001 0.00218 2 2S 0.00007 0.00006 -0.00017 -0.00006 -0.00009 3 2PX 0.00000 -0.00002 0.00001 0.00000 -0.00027 4 2PY 0.00001 -0.00001 0.00000 0.00002 -0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00061 -0.00063 0.00140 0.00028 0.00354 7 3PX -0.00013 -0.00020 0.00062 0.00021 0.00209 8 3PY -0.00046 -0.00014 0.00037 -0.00010 -0.00004 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00003 0.00000 0.00001 0.00002 -0.00034 11 4YY 0.00000 0.00001 -0.00004 -0.00001 -0.00024 12 4ZZ 0.00002 0.00002 -0.00007 -0.00003 -0.00008 13 4XY -0.00004 -0.00001 0.00001 0.00000 -0.00021 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00002 -0.00002 0.00001 0.99271 17 2S 0.00002 0.00008 -0.00017 0.00006 0.04920 18 2PX 0.00002 0.00009 -0.00010 -0.00007 0.00018 19 2PY 0.00001 0.00000 -0.00008 0.00001 -0.00022 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00163 0.00018 0.00028 -0.00136 -0.01532 22 3PX -0.00165 -0.00063 0.00152 -0.00047 -0.00056 23 3PY 0.00086 -0.00025 0.00017 0.00023 0.00214 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00002 0.00002 0.00007 -0.00004 -0.00901 26 4YY -0.00002 0.00003 0.00003 0.00002 -0.00922 27 4ZZ 0.00002 0.00005 -0.00009 0.00000 -0.00951 28 4XY 0.00009 0.00000 -0.00008 0.00001 -0.00014 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 -0.00002 0.00000 0.00104 -0.00004 0.01487 32 2S -0.00003 0.00009 -0.00036 -0.00022 0.00024 33 2PX 0.00004 0.00001 -0.00024 0.00009 0.00038 34 2PY -0.00002 0.00003 -0.00016 -0.00003 -0.00023 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00157 0.00056 0.00474 0.00347 0.00534 37 3PX -0.00206 0.00036 0.00296 0.00042 -0.00253 38 3PY 0.00176 -0.00071 0.00076 0.00153 0.00056 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00011 -0.00032 0.00004 -0.00050 41 4YY -0.00007 -0.00005 -0.00022 -0.00001 -0.00047 42 4ZZ -0.00004 0.00000 -0.00018 -0.00008 -0.00028 43 4XY -0.00006 -0.00001 0.00000 0.00001 0.00011 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 0.00002 0.99297 0.00002 -0.00004 47 2S 0.00043 0.00048 0.04813 -0.00008 -0.00014 48 2PX 0.00006 0.00031 0.00126 -0.00016 0.00000 49 2PY 0.00031 -0.00022 0.00058 -0.00008 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00187 -0.00233 -0.00740 -0.00103 0.00006 52 3PX 0.00088 -0.00231 0.00451 0.00302 -0.00044 53 3PY -0.00411 0.00272 0.00212 0.00094 0.00013 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00002 -0.00016 -0.00842 0.00008 0.00006 56 4YY -0.00013 0.00011 -0.00806 0.00013 -0.00003 57 4ZZ -0.00004 -0.00003 -0.00952 -0.00005 -0.00004 58 4XY -0.00005 0.00006 -0.00039 -0.00008 0.00004 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 O 1S 0.99262 0.00061 -0.00001 0.00000 0.00000 62 2S 0.02550 0.00029 0.00051 0.00002 0.00000 63 2PX 0.00091 -0.00005 0.00007 -0.00001 0.00000 64 2PY -0.00059 -0.00001 0.00009 0.00004 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.01516 -0.00161 -0.00240 -0.00039 -0.00008 67 3PX -0.00041 0.00042 -0.00082 -0.00037 0.00010 68 3PY -0.00134 0.00051 0.00204 0.00009 -0.00004 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00847 0.00015 0.00029 -0.00002 0.00000 71 4YY -0.00830 0.00001 -0.00065 -0.00004 0.00003 72 4ZZ -0.00841 0.00015 0.00055 -0.00004 -0.00001 73 4XY 0.00002 0.00001 0.00010 0.00004 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 H 1S 0.00048 -0.00003 0.00027 0.00014 -0.00001 77 2S -0.00122 -0.00004 -0.00032 -0.00011 0.00000 78 7 O 1S -0.00051 0.99262 0.00001 -0.00009 -0.00003 79 2S 0.00025 0.02551 0.00072 -0.00009 -0.00012 80 2PX -0.00005 -0.00015 0.00007 0.00001 0.00003 81 2PY -0.00003 0.00099 0.00009 0.00003 0.00001 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S -0.00174 0.01513 -0.00373 0.00174 0.00064 84 3PX 0.00081 -0.00081 0.00145 0.00031 -0.00036 85 3PY 0.00003 0.00042 -0.00235 -0.00054 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00013 -0.00848 -0.00016 -0.00068 -0.00005 88 4YY 0.00009 -0.00846 -0.00004 -0.00030 -0.00009 89 4ZZ 0.00014 -0.00845 0.00065 0.00002 -0.00008 90 4XY 0.00006 -0.00011 0.00052 -0.00029 -0.00001 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00001 0.00002 -0.00003 0.99304 0.00000 94 2S 0.00004 0.00004 -0.00019 0.04931 -0.00002 95 2PX 0.00006 -0.00025 -0.00004 -0.00111 -0.00001 96 2PY -0.00001 -0.00021 -0.00005 -0.00020 -0.00001 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.00064 -0.00164 0.00067 -0.01647 0.00013 99 3PX -0.00023 0.00046 -0.00064 0.00028 -0.00009 100 3PY 0.00041 0.00043 0.00023 0.00059 -0.00001 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.00001 0.00044 0.00021 -0.00881 0.00002 103 4YY 0.00000 0.00017 -0.00008 -0.00889 0.00000 104 4ZZ 0.00003 0.00004 0.00003 -0.00881 0.00000 105 4XY -0.00003 0.00023 -0.00001 0.00007 0.00001 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.00001 0.00001 0.00004 0.00107 0.00000 109 2S -0.00004 0.00011 0.00014 -0.00024 0.00000 110 2PX -0.00002 -0.00012 -0.00012 0.00011 0.00000 111 2PY 0.00002 0.00001 -0.00003 -0.00011 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00056 0.00032 -0.00030 0.00404 0.00001 114 3PX -0.00013 0.00035 0.00064 -0.00154 0.00001 115 3PY 0.00015 0.00022 0.00034 0.00142 0.00001 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.00001 -0.00005 0.00003 -0.00021 0.00000 118 4YY 0.00000 0.00002 0.00007 -0.00027 0.00000 119 4ZZ -0.00001 0.00002 0.00004 -0.00010 0.00000 120 4XY -0.00001 0.00001 0.00004 0.00013 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S -0.00001 -0.00003 -0.00005 -0.00010 0.00000 124 2S -0.00004 -0.00035 -0.00031 0.00010 0.00000 125 11 H 1S -0.00001 0.00006 0.00008 -0.00017 0.00000 126 2S -0.00003 0.00000 0.00017 0.00008 0.00000 127 12 H 1S -0.00001 0.00006 0.00008 -0.00017 0.00000 128 2S -0.00003 0.00000 0.00017 0.00008 0.00000 129 13 H 1S -0.00002 0.00007 -0.00012 0.00000 -0.00001 130 2S 0.00014 0.00009 -0.00005 0.00273 0.00000 131 14 H 1S -0.00002 0.00007 -0.00012 0.00000 -0.00001 132 2S 0.00014 0.00009 -0.00005 0.00273 0.00000 133 15 H 1S 0.00014 0.00000 -0.00014 0.00004 -0.00013 134 2S 0.00050 -0.00051 -0.00007 0.00031 -0.00027 135 16 H 1S 0.00013 0.00005 -0.00010 0.00002 -0.00035 136 2S -0.00069 0.00003 -0.00001 0.00005 0.00164 137 17 H 1S 0.00003 0.00002 -0.00004 0.00000 -0.00013 138 2S 0.00007 0.00003 -0.00003 0.00002 0.00048 139 18 H 1S 0.00000 0.00001 -0.00007 -0.00004 -0.00013 140 2S -0.00018 0.00002 0.00014 -0.00005 -0.00048 141 19 H 1S 0.00003 0.00002 -0.00004 0.00000 -0.00013 142 2S 0.00007 0.00003 -0.00003 0.00002 0.00048 6 7 8 9 10 O O O O O Eigenvalues -- -10.37720 -10.33684 -10.33439 -1.34637 -1.26782 1 1 C 1S -0.00011 0.99288 0.00003 -0.00015 0.00039 2 2S -0.00008 0.05025 -0.00001 0.00095 0.00121 3 2PX 0.00001 0.00026 0.00000 0.00019 -0.00115 4 2PY -0.00002 0.00023 0.00000 0.00017 -0.00055 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00034 -0.01768 0.00006 -0.00527 -0.02015 7 3PX -0.00006 -0.00117 0.00004 -0.00225 -0.00838 8 3PY 0.00041 -0.00091 0.00002 -0.00188 -0.00114 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00004 -0.00922 0.00000 -0.00009 -0.00052 11 4YY 0.00003 -0.00917 0.00000 0.00005 0.00023 12 4ZZ -0.00001 -0.00920 -0.00001 0.00005 0.00018 13 4XY 0.00003 -0.00001 0.00000 -0.00005 -0.00028 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.01533 -0.00241 0.00000 -0.00312 0.00223 17 2S -0.00130 -0.00032 0.00000 0.00693 -0.00396 18 2PX -0.00030 0.00025 -0.00001 0.00544 -0.00077 19 2PY 0.00018 0.00016 0.00000 0.00051 -0.00012 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00645 0.00457 -0.00002 -0.00362 0.03590 22 3PX 0.00314 -0.00262 0.00005 -0.00786 -0.00605 23 3PY -0.00063 -0.00101 -0.00002 -0.00305 -0.02009 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00014 -0.00041 0.00000 0.00079 -0.00030 26 4YY -0.00014 -0.00016 0.00000 -0.00011 -0.00015 27 4ZZ 0.00002 -0.00012 0.00000 -0.00011 0.00050 28 4XY 0.00006 -0.00015 0.00000 0.00035 -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 0.99264 0.00006 0.00000 -0.01524 -0.00114 32 2S 0.04999 -0.00007 -0.00004 0.02842 0.00299 33 2PX 0.00037 0.00008 0.00000 0.02209 0.00713 34 2PY 0.00057 0.00007 0.00001 0.01281 -0.00866 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01788 -0.00045 0.00053 0.00068 -0.00436 37 3PX -0.00025 -0.00083 0.00027 -0.00630 0.03752 38 3PY -0.00374 -0.00028 0.00010 0.00487 -0.02522 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00914 -0.00001 0.00000 0.00487 0.00324 41 4YY -0.00938 0.00005 -0.00001 0.00112 -0.00224 42 4ZZ -0.00963 -0.00007 -0.00002 -0.00178 0.00004 43 4XY -0.00007 -0.00009 0.00000 0.00383 -0.00130 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 -0.00140 -0.00003 0.00001 -0.11336 -0.00801 47 2S -0.00044 -0.00014 0.00003 0.22410 0.01651 48 2PX 0.00035 0.00001 0.00005 0.08487 0.09766 49 2PY 0.00022 -0.00001 -0.00008 0.04959 -0.17665 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00649 0.00085 0.00001 0.03404 -0.01468 52 3PX -0.00330 -0.00099 0.00066 -0.03125 -0.02702 53 3PY -0.00039 -0.00028 0.00025 -0.02026 0.05390 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00048 0.00000 0.00007 -0.00294 0.01949 56 4YY -0.00040 -0.00005 0.00005 0.01016 -0.02120 57 4ZZ -0.00017 -0.00006 0.00003 -0.02064 -0.00135 58 4XY -0.00022 0.00004 -0.00002 -0.00797 -0.01797 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 O 1S 0.00003 -0.00002 0.00001 -0.14313 0.14816 62 2S 0.00008 -0.00009 0.00003 0.31389 -0.32612 63 2PX -0.00002 0.00002 0.00000 0.05911 -0.05219 64 2PY -0.00002 0.00001 0.00002 -0.08206 0.04891 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00110 0.00036 -0.00030 0.31003 -0.34636 67 3PX 0.00029 0.00001 -0.00009 0.03812 -0.02340 68 3PY 0.00027 -0.00012 -0.00003 -0.04322 0.02518 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00016 -0.00005 0.00003 0.00650 -0.00738 71 4YY 0.00018 -0.00005 0.00001 0.00965 -0.00058 72 4ZZ 0.00001 -0.00010 0.00000 -0.00917 0.00861 73 4XY -0.00002 -0.00002 0.00000 0.00094 -0.00701 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 H 1S -0.00001 0.00001 0.00002 0.07544 -0.08357 77 2S 0.00000 0.00002 0.00021 -0.00923 0.00982 78 7 O 1S 0.00000 -0.00002 -0.00001 -0.12820 -0.15797 79 2S -0.00006 -0.00007 -0.00006 0.27970 0.34165 80 2PX -0.00002 0.00001 -0.00009 -0.04156 -0.02515 81 2PY 0.00000 0.00000 0.00006 0.08120 0.06780 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.00011 0.00038 -0.00021 0.27592 0.38251 84 3PX 0.00005 -0.00011 0.00041 -0.01093 -0.00940 85 3PY 0.00010 0.00011 -0.00035 0.04920 0.03903 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00009 -0.00004 0.00003 0.00649 0.00518 88 4YY 0.00005 -0.00003 -0.00003 0.00335 -0.00470 89 4ZZ -0.00004 -0.00006 -0.00011 -0.00788 -0.01033 90 4XY -0.00001 -0.00002 0.00000 -0.00611 0.00043 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S -0.00001 0.00000 -0.00130 -0.02797 -0.03783 94 2S -0.00004 -0.00003 -0.00024 0.05173 0.07273 95 2PX 0.00004 0.00002 -0.00013 -0.03942 -0.05171 96 2PY -0.00001 -0.00001 0.00021 -0.01078 -0.02007 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00019 0.00008 0.00454 -0.00173 0.01850 99 3PX -0.00029 -0.00018 0.00170 -0.00967 0.00791 100 3PY 0.00022 0.00009 -0.00177 0.01716 0.00134 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.00003 0.00000 -0.00030 0.00832 0.00915 103 4YY -0.00004 -0.00001 -0.00035 -0.00198 -0.00266 104 4ZZ -0.00001 -0.00001 -0.00008 -0.00270 -0.00352 105 4XY -0.00002 0.00001 0.00016 0.00356 0.00615 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.00001 -0.00004 0.99289 -0.00399 -0.00661 109 2S -0.00002 -0.00002 0.05016 0.00412 0.01208 110 2PX -0.00001 0.00000 -0.00023 -0.00606 -0.00990 111 2PY 0.00000 0.00000 0.00030 0.00387 0.00530 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00022 0.00013 -0.01732 0.02461 0.00504 114 3PX -0.00003 -0.00002 0.00088 -0.00878 -0.00145 115 3PY 0.00011 0.00006 -0.00102 0.00685 0.00095 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 -0.00918 0.00123 0.00200 118 4YY 0.00000 0.00000 -0.00920 0.00046 0.00076 119 4ZZ -0.00001 -0.00001 -0.00915 -0.00048 -0.00012 120 4XY 0.00000 0.00000 0.00005 -0.00160 -0.00173 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S -0.00001 -0.00001 -0.00003 0.00027 0.00149 124 2S -0.00001 0.00000 0.00264 -0.00060 -0.00179 125 11 H 1S 0.00000 0.00000 -0.00002 0.00044 0.00237 126 2S 0.00001 0.00000 0.00270 -0.00013 0.00167 127 12 H 1S 0.00000 0.00000 -0.00002 0.00044 0.00237 128 2S 0.00001 0.00000 0.00270 -0.00013 0.00167 129 13 H 1S -0.00002 -0.00001 -0.00013 0.00936 0.01328 130 2S -0.00005 -0.00001 0.00001 0.00274 -0.00243 131 14 H 1S -0.00002 -0.00001 -0.00013 0.00936 0.01328 132 2S -0.00005 -0.00001 0.00001 0.00274 -0.00243 133 15 H 1S -0.00036 -0.00004 -0.00001 0.00480 0.00108 134 2S 0.00117 -0.00015 -0.00003 0.00192 -0.00755 135 16 H 1S -0.00015 -0.00011 0.00000 0.00255 -0.00100 136 2S -0.00040 0.00005 0.00003 0.00394 0.00206 137 17 H 1S -0.00002 0.00000 0.00000 0.00023 0.00041 138 2S -0.00004 0.00273 0.00000 0.00006 0.00012 139 18 H 1S 0.00003 -0.00003 -0.00001 0.00015 0.00039 140 2S 0.00010 0.00253 0.00002 -0.00058 0.00266 141 19 H 1S -0.00002 0.00000 0.00000 0.00023 0.00041 142 2S -0.00004 0.00273 0.00000 0.00006 0.00012 11 12 13 14 15 O O O O O Eigenvalues -- -1.00668 -0.96037 -0.90163 -0.83229 -0.82125 1 1 C 1S -0.04394 -0.06709 -0.12025 0.09852 0.04009 2 2S 0.08257 0.12550 0.22963 -0.19288 -0.07892 3 2PX 0.03596 0.04129 0.03478 0.02572 0.01327 4 2PY 0.01299 0.01839 0.02537 -0.00957 0.00339 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.06315 0.11512 0.20929 -0.18593 -0.07342 7 3PX 0.00502 0.01081 0.00630 0.01071 0.00665 8 3PY 0.00027 0.00475 0.00576 -0.00020 0.00002 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00407 0.00389 0.00112 0.00482 0.00226 11 4YY -0.00045 -0.00041 0.00023 -0.00117 -0.00053 12 4ZZ -0.00165 -0.00194 -0.00104 -0.00234 -0.00104 13 4XY 0.00213 0.00243 0.00131 0.00241 0.00162 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.10254 -0.10147 -0.06987 -0.02703 -0.02416 17 2S 0.20339 0.20134 0.14153 0.05503 0.04869 18 2PX 0.05776 0.00895 -0.11245 0.14842 0.06313 19 2PY -0.03339 -0.03112 -0.02355 -0.02254 0.01779 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.13187 0.14275 0.10555 0.07139 0.04388 22 3PX 0.00242 0.01034 -0.02033 0.04784 0.01765 23 3PY 0.00902 0.00994 -0.00075 -0.01053 0.01317 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00551 0.00275 -0.00018 -0.00316 -0.00136 26 4YY -0.00003 0.00080 0.00162 0.00062 0.00058 27 4ZZ -0.01055 -0.01051 -0.00657 -0.00286 -0.00245 28 4XY -0.00267 -0.00023 0.00606 -0.01113 -0.00203 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 -0.13444 -0.05445 0.05443 -0.09400 -0.00302 32 2S 0.26204 0.10574 -0.10890 0.18809 0.00537 33 2PX 0.00955 -0.08614 -0.10863 -0.05410 -0.06573 34 2PY 0.05941 0.02918 -0.03622 -0.01808 0.05814 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.17447 0.06868 -0.08383 0.14995 0.00335 37 3PX -0.00295 -0.01351 -0.01740 0.02244 -0.01421 38 3PY -0.00476 -0.00354 -0.00491 -0.03247 0.01507 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00577 -0.00077 0.00149 -0.00464 -0.00309 41 4YY 0.00125 0.00113 -0.00221 0.00203 0.00164 42 4ZZ -0.01376 -0.00531 0.00529 -0.00818 -0.00016 43 4XY -0.00027 -0.00572 -0.00741 -0.00778 -0.00125 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 -0.09254 0.04436 0.07212 0.06473 0.01637 47 2S 0.20124 -0.10028 -0.16202 -0.15167 -0.03976 48 2PX -0.09831 -0.09640 0.14986 -0.05441 -0.08443 49 2PY -0.07447 0.05868 -0.03030 -0.18717 0.20066 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.11280 -0.04419 -0.10397 -0.10131 -0.02768 52 3PX -0.02964 -0.00947 0.02453 -0.01674 -0.00975 53 3PY -0.00417 0.00024 0.00628 -0.00264 0.03288 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00217 0.00242 0.00719 0.01607 -0.00172 56 4YY -0.00447 -0.00054 -0.00019 -0.00922 0.00364 57 4ZZ -0.01061 0.00703 0.00657 0.00995 0.00144 58 4XY -0.00034 0.01107 -0.00517 0.01015 0.00435 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 O 1S 0.03201 -0.00702 -0.02026 -0.02126 0.00647 62 2S -0.07485 0.01589 0.04760 0.05033 -0.01418 63 2PX -0.08405 -0.00558 0.12765 0.17513 -0.13447 64 2PY -0.07648 0.02359 0.14696 0.31827 -0.16857 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.08875 0.01848 0.06366 0.06358 -0.03188 67 3PX -0.03992 -0.00586 0.06584 0.08978 -0.07213 68 3PY -0.03454 0.01107 0.06910 0.15118 -0.07561 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00965 0.00179 0.01370 0.02249 -0.01202 71 4YY 0.00745 -0.00296 -0.01006 -0.01500 0.00642 72 4ZZ 0.00035 0.00012 -0.00071 -0.00008 0.00093 73 4XY -0.00126 0.00328 0.00185 0.01325 -0.00389 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 H 1S -0.06811 0.01180 0.09530 0.16571 -0.09631 77 2S -0.00934 0.00882 0.01810 0.05641 -0.02669 78 7 O 1S 0.01859 0.01209 -0.03691 -0.01928 -0.01257 79 2S -0.04589 -0.02733 0.08714 0.04305 0.02898 80 2PX -0.14647 0.20123 -0.00463 0.04253 0.27050 81 2PY -0.00966 -0.02429 0.01893 -0.05755 0.03013 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S -0.03849 -0.03555 0.10770 0.07050 0.05302 84 3PX -0.06844 0.08725 0.00422 0.01788 0.12391 85 3PY -0.00255 -0.00640 0.00455 -0.03187 0.02690 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX -0.00049 0.00578 -0.00613 0.00305 -0.00319 88 4YY -0.00269 0.00020 0.00051 -0.00704 0.00497 89 4ZZ -0.00074 0.00070 -0.00006 0.00031 -0.00047 90 4XY -0.00909 0.01195 0.00081 0.00617 0.01259 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.07202 -0.12626 0.05460 -0.00135 -0.04049 94 2S -0.14147 0.25129 -0.11070 0.00270 0.08508 95 2PX 0.02723 0.00768 -0.06748 -0.03496 -0.16099 96 2PY 0.02132 -0.03704 0.01923 0.00953 0.04946 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.10087 0.20366 -0.10479 0.00175 0.08134 99 3PX 0.01287 -0.00231 -0.02314 -0.01725 -0.04015 100 3PY -0.01450 0.00830 0.01135 0.01111 0.02104 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.00306 -0.00251 0.00683 -0.00004 0.00602 103 4YY 0.00058 0.00118 -0.00277 -0.00049 -0.00645 104 4ZZ 0.00225 -0.00183 -0.00108 -0.00024 -0.00022 105 4XY -0.00275 0.00005 0.00611 0.00402 0.01684 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.03478 -0.08766 0.07777 0.03496 0.13354 109 2S -0.06469 0.16584 -0.14966 -0.06822 -0.25937 110 2PX 0.02299 -0.04028 0.01310 -0.00841 -0.03885 111 2PY -0.02087 0.04429 -0.02623 -0.00049 0.01539 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -0.06134 0.13927 -0.12031 -0.05885 -0.25690 114 3PX 0.00408 -0.00542 -0.00083 -0.00473 -0.01165 115 3PY -0.00918 0.01051 -0.00003 0.00308 0.00456 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.00122 0.00130 0.00040 0.00072 0.00235 118 4YY -0.00161 0.00270 -0.00096 0.00036 0.00227 119 4ZZ 0.00110 -0.00189 0.00053 -0.00050 -0.00260 120 4XY 0.00286 -0.00432 0.00061 -0.00131 -0.00691 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S -0.01464 0.04388 -0.04792 -0.02711 -0.10494 124 2S 0.00220 0.00182 -0.00863 -0.00713 -0.02811 125 11 H 1S -0.01623 0.04413 -0.04376 -0.02329 -0.09400 126 2S -0.00202 0.00526 -0.00613 -0.00454 -0.02261 127 12 H 1S -0.01623 0.04413 -0.04376 -0.02329 -0.09400 128 2S -0.00202 0.00526 -0.00613 -0.00454 -0.02261 129 13 H 1S -0.03745 0.07167 -0.03523 0.00282 0.03440 130 2S -0.00287 0.00714 -0.00480 0.00331 0.00619 131 14 H 1S -0.03745 0.07167 -0.03523 0.00282 0.03440 132 2S -0.00287 0.00714 -0.00480 0.00331 0.00619 133 15 H 1S 0.05979 0.02171 -0.02500 0.07386 -0.02300 134 2S -0.00121 0.00054 0.00111 0.01124 -0.01029 135 16 H 1S 0.04967 0.05174 0.03691 0.00885 0.02667 136 2S -0.00366 0.00126 0.00820 0.00385 0.00391 137 17 H 1S 0.01960 0.03331 0.07097 -0.07386 -0.03017 138 2S 0.00008 0.00208 0.01039 -0.01788 -0.00749 139 18 H 1S 0.02108 0.03348 0.06652 -0.06278 -0.02948 140 2S 0.00177 0.00396 0.01012 -0.01119 -0.00820 141 19 H 1S 0.01960 0.03331 0.07097 -0.07386 -0.03017 142 2S 0.00008 0.00208 0.01039 -0.01788 -0.00749 16 17 18 19 20 O O O O O Eigenvalues -- -0.76804 -0.74419 -0.69518 -0.69385 -0.62937 1 1 C 1S 0.04349 0.06870 0.00000 0.00119 0.00000 2 2S -0.08658 -0.13578 0.00000 -0.00247 0.00000 3 2PX 0.03994 0.08939 0.00000 -0.03931 0.00000 4 2PY 0.02501 0.05655 0.00000 0.09449 0.00000 5 2PZ 0.00000 0.00000 0.00748 0.00000 0.02484 6 3S -0.08622 -0.16305 0.00000 0.00811 0.00000 7 3PX 0.01317 0.02472 0.00000 -0.01871 0.00000 8 3PY 0.00799 0.00966 0.00000 0.04604 0.00000 9 3PZ 0.00000 0.00000 0.00117 0.00000 0.00618 10 4XX 0.00385 0.00775 0.00000 -0.00349 0.00000 11 4YY -0.00082 -0.00183 0.00000 0.00005 0.00000 12 4ZZ -0.00209 -0.00424 0.00000 0.00353 0.00000 13 4XY 0.00411 0.00790 0.00000 0.00433 0.00000 14 4XZ 0.00000 0.00000 0.00026 0.00000 0.00003 15 4YZ 0.00000 0.00000 0.00032 0.00000 0.00096 16 2 C 1S -0.05414 -0.09878 0.00000 -0.02283 0.00000 17 2S 0.11142 0.20944 0.00000 0.04320 0.00000 18 2PX 0.04700 0.04660 0.00000 -0.08019 0.00000 19 2PY 0.05050 0.07932 0.00000 0.25944 0.00000 20 2PZ 0.00000 0.00000 0.02354 0.00000 0.04142 21 3S 0.12298 0.20079 0.00000 0.08885 0.00000 22 3PX 0.02475 -0.00900 0.00000 0.00435 0.00000 23 3PY 0.02113 0.03475 0.00000 0.07964 0.00000 24 3PZ 0.00000 0.00000 0.01237 0.00000 0.02628 25 4XX -0.00451 -0.01047 0.00000 -0.00049 0.00000 26 4YY 0.00296 0.00562 0.00000 0.00621 0.00000 27 4ZZ -0.00494 -0.00795 0.00000 -0.00254 0.00000 28 4XY -0.00130 -0.00254 0.00000 0.00740 0.00000 29 4XZ 0.00000 0.00000 0.00237 0.00000 0.00280 30 4YZ 0.00000 0.00000 -0.00062 0.00000 -0.00093 31 3 C 1S 0.02643 0.04307 0.00000 0.05542 0.00000 32 2S -0.05272 -0.08948 0.00000 -0.11128 0.00000 33 2PX -0.11208 -0.17349 0.00000 0.18809 0.00000 34 2PY 0.06338 0.07412 0.00000 0.16432 0.00000 35 2PZ 0.00000 0.00000 0.06710 0.00000 0.08270 36 3S -0.08663 -0.06565 0.00000 -0.15857 0.00000 37 3PX -0.02096 -0.03916 0.00000 0.06412 0.00000 38 3PY 0.00581 0.03018 0.00000 0.04649 0.00000 39 3PZ 0.00000 0.00000 0.02288 0.00000 0.03533 40 4XX -0.00120 0.00360 0.00000 0.00467 0.00000 41 4YY 0.00017 -0.00312 0.00000 -0.00448 0.00000 42 4ZZ 0.00263 0.00373 0.00000 0.00393 0.00000 43 4XY -0.00568 -0.00986 0.00000 0.00462 0.00000 44 4XZ 0.00000 0.00000 0.00558 0.00000 0.00441 45 4YZ 0.00000 0.00000 0.00371 0.00000 0.00500 46 4 C 1S 0.04430 -0.01286 0.00000 -0.01346 0.00000 47 2S -0.10738 0.03541 0.00000 0.02977 0.00000 48 2PX -0.01289 0.26602 0.00000 -0.16037 0.00000 49 2PY 0.10800 0.04657 0.00000 -0.17213 0.00000 50 2PZ 0.00000 0.00000 0.26531 0.00000 0.23001 51 3S -0.07200 0.00186 0.00000 0.03614 0.00000 52 3PX -0.02451 0.06285 0.00000 -0.06452 0.00000 53 3PY 0.02636 0.03790 0.00000 -0.02909 0.00000 54 3PZ 0.00000 0.00000 0.11609 0.00000 0.10820 55 4XX -0.00326 0.00819 0.00000 -0.00196 0.00000 56 4YY 0.00865 -0.00496 0.00000 -0.00704 0.00000 57 4ZZ 0.00294 -0.00559 0.00000 0.00224 0.00000 58 4XY -0.00907 -0.00948 0.00000 -0.01035 0.00000 59 4XZ 0.00000 0.00000 0.01395 0.00000 -0.00085 60 4YZ 0.00000 0.00000 0.00124 0.00000 0.01458 61 5 O 1S -0.02609 0.03123 0.00000 -0.02397 0.00000 62 2S 0.06213 -0.07213 0.00000 0.05346 0.00000 63 2PX -0.11638 0.11161 0.00000 -0.13795 0.00000 64 2PY -0.02711 -0.08804 0.00000 0.19254 0.00000 65 2PZ 0.00000 0.00000 0.22926 0.00000 0.35732 66 3S 0.08433 -0.11656 0.00000 0.08426 0.00000 67 3PX -0.06121 0.06283 0.00000 -0.09097 0.00000 68 3PY -0.00083 -0.04511 0.00000 0.10187 0.00000 69 3PZ 0.00000 0.00000 0.14237 0.00000 0.23276 70 4XX -0.00691 0.00467 0.00000 -0.00297 0.00000 71 4YY 0.00060 0.00114 0.00000 -0.00239 0.00000 72 4ZZ 0.00144 -0.00231 0.00000 0.00296 0.00000 73 4XY 0.00323 -0.01391 0.00000 0.01692 0.00000 74 4XZ 0.00000 0.00000 0.01024 0.00000 0.01280 75 4YZ 0.00000 0.00000 -0.01391 0.00000 -0.01700 76 6 H 1S -0.05718 0.01402 0.00000 0.00061 0.00000 77 2S -0.03747 0.00288 0.00000 0.02003 0.00000 78 7 O 1S -0.06328 0.03323 0.00000 -0.00987 0.00000 79 2S 0.14376 -0.07451 0.00000 0.01739 0.00000 80 2PX 0.12920 -0.19494 0.00000 -0.08186 0.00000 81 2PY -0.12471 0.20398 0.00000 -0.12810 0.00000 82 2PZ 0.00000 0.00000 0.35219 0.00000 0.01938 83 3S 0.24807 -0.12654 0.00000 0.05375 0.00000 84 3PX 0.05962 -0.08961 0.00000 -0.04957 0.00000 85 3PY -0.05504 0.10147 0.00000 -0.06921 0.00000 86 3PZ 0.00000 0.00000 0.21064 0.00000 0.00830 87 4XX -0.00383 -0.01036 0.00000 0.00863 0.00000 88 4YY -0.00981 0.01437 0.00000 -0.01282 0.00000 89 4ZZ 0.00007 -0.00186 0.00000 0.00049 0.00000 90 4XY 0.00037 -0.00914 0.00000 0.00042 0.00000 91 4XZ 0.00000 0.00000 -0.00357 0.00000 -0.01164 92 4YZ 0.00000 0.00000 0.02167 0.00000 0.00177 93 8 C 1S 0.09312 -0.00740 0.00000 -0.02892 0.00000 94 2S -0.18972 0.01040 0.00000 0.06369 0.00000 95 2PX -0.05954 0.06700 0.00000 0.06985 0.00000 96 2PY -0.20684 0.10297 0.00000 0.04472 0.00000 97 2PZ 0.00000 0.00000 0.25096 0.00000 -0.30759 98 3S -0.22244 0.01680 0.00000 0.08194 0.00000 99 3PX 0.01096 -0.00544 0.00000 0.04266 0.00000 100 3PY -0.10161 0.06238 0.00000 -0.00244 0.00000 101 3PZ 0.00000 0.00000 0.10647 0.00000 -0.13767 102 4XX 0.01687 -0.00312 0.00000 -0.01177 0.00000 103 4YY 0.00457 -0.00283 0.00000 0.00194 0.00000 104 4ZZ -0.01372 0.00579 0.00000 0.00550 0.00000 105 4XY 0.00661 -0.01079 0.00000 -0.00095 0.00000 106 4XZ 0.00000 0.00000 -0.00903 0.00000 -0.00361 107 4YZ 0.00000 0.00000 0.00833 0.00000 -0.01319 108 9 C 1S -0.06283 -0.02025 0.00000 0.02181 0.00000 109 2S 0.12704 0.03600 0.00000 -0.04093 0.00000 110 2PX 0.00867 0.04475 0.00000 -0.02088 0.00000 111 2PY -0.07816 0.00982 0.00000 0.05278 0.00000 112 2PZ 0.00000 0.00000 0.08461 0.00000 -0.17079 113 3S 0.10700 0.07445 0.00000 -0.07743 0.00000 114 3PX 0.00114 0.01445 0.00000 -0.00359 0.00000 115 3PY -0.03467 0.01836 0.00000 0.00596 0.00000 116 3PZ 0.00000 0.00000 0.01839 0.00000 -0.07584 117 4XX 0.00055 -0.00155 0.00000 0.00034 0.00000 118 4YY -0.00685 0.00190 0.00000 0.00248 0.00000 119 4ZZ 0.00456 -0.00019 0.00000 -0.00245 0.00000 120 4XY 0.00659 0.00163 0.00000 -0.00272 0.00000 121 4XZ 0.00000 0.00000 -0.00469 0.00000 0.00643 122 4YZ 0.00000 0.00000 0.00085 0.00000 0.00196 123 10 H 1S 0.03902 0.03492 0.00000 -0.01730 0.00000 124 2S 0.01577 0.00906 0.00000 -0.00419 0.00000 125 11 H 1S 0.06638 0.00985 0.03442 -0.03084 -0.07489 126 2S 0.02374 0.00113 0.02521 -0.01301 -0.04164 127 12 H 1S 0.06638 0.00985 -0.03442 -0.03084 0.07489 128 2S 0.02374 0.00113 -0.02521 -0.01301 0.04164 129 13 H 1S -0.13484 0.03811 -0.10797 0.04373 0.14638 130 2S -0.04652 0.01432 -0.07467 0.02240 0.08653 131 14 H 1S -0.13484 0.03811 0.10797 0.04373 -0.14638 132 2S -0.04652 0.01432 0.07467 0.02240 -0.08653 133 15 H 1S -0.05053 -0.07544 0.00000 -0.12815 0.00000 134 2S -0.01863 -0.03618 0.00000 -0.06323 0.00000 135 16 H 1S 0.06852 0.11773 0.00000 0.15335 0.00000 136 2S 0.02502 0.03843 0.00000 0.08838 0.00000 137 17 H 1S -0.03842 -0.06633 -0.00288 0.02279 -0.01085 138 2S -0.01285 -0.02318 -0.00184 0.00898 -0.00784 139 18 H 1S -0.04319 -0.07776 0.00000 -0.04923 0.00000 140 2S -0.01568 -0.03131 0.00000 -0.02473 0.00000 141 19 H 1S -0.03842 -0.06633 0.00288 0.02279 0.01085 142 2S -0.01285 -0.02318 0.00184 0.00898 0.00784 21 22 23 24 25 O O O O O Eigenvalues -- -0.62756 -0.60521 -0.58427 -0.56779 -0.55168 1 1 C 1S -0.00970 -0.02019 0.00174 0.00000 -0.00522 2 2S 0.01932 0.03783 -0.00433 0.00000 0.01599 3 2PX -0.11731 -0.12447 -0.05448 0.00000 0.33141 4 2PY 0.05229 -0.21071 0.06064 0.00000 -0.04451 5 2PZ 0.00000 0.00000 0.00000 0.42149 0.00000 6 3S 0.01504 0.07369 0.00010 0.00000 0.01954 7 3PX -0.04991 -0.04331 -0.02073 0.00000 0.14739 8 3PY 0.02052 -0.08928 0.03806 0.00000 -0.03470 9 3PZ 0.00000 0.00000 0.00000 0.20416 0.00000 10 4XX -0.00435 -0.00470 -0.00188 0.00000 0.00595 11 4YY -0.00074 0.00628 -0.00141 0.00000 0.00290 12 4ZZ 0.00624 0.00157 0.00336 0.00000 -0.01411 13 4XY -0.00195 -0.00958 -0.00024 0.00000 0.01010 14 4XZ 0.00000 0.00000 0.00000 -0.01332 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01642 0.00000 16 2 C 1S 0.01371 0.01604 0.01657 0.00000 -0.02105 17 2S -0.03052 -0.03535 -0.03817 0.00000 0.05450 18 2PX 0.02059 0.29716 -0.04489 0.00000 -0.23338 19 2PY 0.14891 -0.10825 0.08611 0.00000 -0.16633 20 2PZ 0.00000 0.00000 0.00000 0.19522 0.00000 21 3S -0.05104 -0.03584 -0.03231 0.00000 0.01722 22 3PX -0.03280 0.11823 0.00588 0.00000 -0.08579 23 3PY 0.05991 -0.04338 0.01801 0.00000 -0.04592 24 3PZ 0.00000 0.00000 0.00000 0.10392 0.00000 25 4XX 0.00360 0.00877 -0.00161 0.00000 0.00217 26 4YY 0.00030 -0.00974 0.00522 0.00000 -0.00723 27 4ZZ 0.00087 0.00092 0.00110 0.00000 -0.00079 28 4XY 0.00029 -0.00125 -0.00100 0.00000 0.01263 29 4XZ 0.00000 0.00000 0.00000 -0.00803 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 31 3 C 1S -0.02008 -0.00219 -0.01723 0.00000 0.02688 32 2S 0.03780 0.01264 0.03405 0.00000 -0.05456 33 2PX 0.17000 -0.13739 0.05666 0.00000 0.12802 34 2PY 0.13100 0.32006 -0.14443 0.00000 0.09533 35 2PZ 0.00000 0.00000 0.00000 0.09492 0.00000 36 3S 0.15294 -0.06237 0.06334 0.00000 -0.07526 37 3PX 0.06278 -0.03164 0.03830 0.00000 -0.00918 38 3PY 0.09160 0.08129 -0.06650 0.00000 0.03574 39 3PZ 0.00000 0.00000 0.00000 0.05049 0.00000 40 4XX -0.00093 0.00347 -0.00591 0.00000 0.01451 41 4YY -0.00196 -0.01432 0.00874 0.00000 -0.01358 42 4ZZ -0.00205 0.00094 -0.00121 0.00000 0.00143 43 4XY 0.00614 -0.00114 -0.00086 0.00000 0.01053 44 4XZ 0.00000 0.00000 0.00000 -0.00592 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00326 0.00000 46 4 C 1S -0.04258 -0.00106 0.01649 0.00000 -0.03697 47 2S 0.10752 -0.00041 -0.04214 0.00000 0.09172 48 2PX -0.13672 -0.01558 0.03741 0.00000 -0.10524 49 2PY 0.00306 -0.06437 -0.06461 0.00000 -0.10172 50 2PZ 0.00000 0.00000 0.00000 -0.01104 0.00000 51 3S 0.04764 0.02458 -0.04627 0.00000 0.14254 52 3PX 0.03776 -0.06002 0.00110 0.00000 -0.04310 53 3PY 0.02043 0.05214 0.04826 0.00000 -0.04625 54 3PZ 0.00000 0.00000 0.00000 -0.00724 0.00000 55 4XX 0.00890 0.01957 0.01648 0.00000 0.00280 56 4YY -0.01913 -0.01829 -0.01253 0.00000 -0.01305 57 4ZZ 0.00118 0.00011 0.00096 0.00000 0.00083 58 4XY 0.03290 -0.01243 -0.00646 0.00000 0.00252 59 4XZ 0.00000 0.00000 0.00000 -0.00477 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00482 0.00000 61 5 O 1S 0.06209 -0.00338 -0.02914 0.00000 0.00087 62 2S -0.14410 0.01245 0.06747 0.00000 -0.00319 63 2PX 0.35819 -0.07994 -0.27112 0.00000 -0.04103 64 2PY -0.07366 0.14226 0.17893 0.00000 0.08900 65 2PZ 0.00000 0.00000 0.00000 -0.08449 0.00000 66 3S -0.24999 -0.03100 0.09066 0.00000 -0.00739 67 3PX 0.21527 -0.04830 -0.17629 0.00000 -0.02677 68 3PY -0.05737 0.09751 0.12267 0.00000 0.05147 69 3PZ 0.00000 0.00000 0.00000 -0.05880 0.00000 70 4XX 0.02204 0.00155 -0.01150 0.00000 -0.00113 71 4YY 0.00148 0.00059 -0.00168 0.00000 0.00184 72 4ZZ -0.00608 0.00364 0.00554 0.00000 0.00156 73 4XY -0.00787 0.00847 0.01155 0.00000 0.00740 74 4XZ 0.00000 0.00000 0.00000 -0.00397 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00274 0.00000 76 6 H 1S 0.13705 0.00349 -0.07300 0.00000 0.00792 77 2S 0.07166 0.01602 -0.01921 0.00000 0.02273 78 7 O 1S 0.02851 -0.00512 0.01957 0.00000 0.02526 79 2S -0.06057 0.00757 -0.04341 0.00000 -0.05241 80 2PX 0.20913 -0.03160 0.09177 0.00000 0.01307 81 2PY 0.12340 0.11071 0.34435 0.00000 0.08720 82 2PZ 0.00000 0.00000 0.00000 -0.02132 0.00000 83 3S -0.13644 0.06311 -0.06138 0.00000 -0.13753 84 3PX 0.10356 -0.02213 0.04385 0.00000 0.00403 85 3PY 0.07150 0.07789 0.21884 0.00000 0.05277 86 3PZ 0.00000 0.00000 0.00000 -0.01474 0.00000 87 4XX 0.00372 -0.00714 -0.01253 0.00000 0.00616 88 4YY 0.00977 0.00214 0.01959 0.00000 0.00577 89 4ZZ -0.00024 -0.00267 -0.00469 0.00000 0.00115 90 4XY 0.00392 -0.00014 0.00757 0.00000 -0.00027 91 4XZ 0.00000 0.00000 0.00000 0.00040 0.00000 92 4YZ 0.00000 0.00000 0.00000 -0.00144 0.00000 93 8 C 1S 0.02071 0.00790 0.01726 0.00000 -0.00884 94 2S -0.04557 -0.01819 -0.04185 0.00000 0.01778 95 2PX -0.16299 -0.03122 -0.21465 0.00000 -0.07399 96 2PY -0.06914 0.05740 0.13824 0.00000 0.00934 97 2PZ 0.00000 0.00000 0.00000 0.01068 0.00000 98 3S -0.06108 -0.02445 -0.04051 0.00000 0.03804 99 3PX -0.09002 -0.00947 -0.08408 0.00000 -0.04580 100 3PY -0.00653 0.02431 0.05816 0.00000 -0.00381 101 3PZ 0.00000 0.00000 0.00000 0.00538 0.00000 102 4XX 0.01302 0.00362 0.01653 0.00000 -0.00485 103 4YY -0.00065 -0.00253 -0.00714 0.00000 0.00396 104 4ZZ -0.00794 0.00109 0.00033 0.00000 0.00134 105 4XY 0.00482 -0.00083 0.00347 0.00000 -0.00007 106 4XZ 0.00000 0.00000 0.00000 0.00113 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00026 0.00000 108 9 C 1S -0.01314 -0.00654 -0.01516 0.00000 -0.00223 109 2S 0.02297 0.01245 0.02966 0.00000 0.00498 110 2PX -0.01538 0.06378 0.14910 0.00000 -0.14758 111 2PY -0.11165 -0.02710 -0.16883 0.00000 -0.17431 112 2PZ 0.00000 0.00000 0.00000 0.01994 0.00000 113 3S 0.06816 0.02233 0.05341 0.00000 0.00801 114 3PX -0.01384 0.02982 0.07529 0.00000 -0.06485 115 3PY -0.03275 -0.00708 -0.06107 0.00000 -0.08279 116 3PZ 0.00000 0.00000 0.00000 0.01161 0.00000 117 4XX -0.00143 0.00048 -0.00042 0.00000 -0.00996 118 4YY -0.00396 -0.00044 -0.00319 0.00000 0.00003 119 4ZZ 0.00512 0.00121 0.00796 0.00000 0.01061 120 4XY 0.00138 0.00347 0.00951 0.00000 -0.00412 121 4XZ 0.00000 0.00000 0.00000 -0.00041 0.00000 122 4YZ 0.00000 0.00000 0.00000 -0.00080 0.00000 123 10 H 1S -0.01940 0.03472 0.06136 0.00000 -0.12589 124 2S -0.01534 0.01927 0.03237 0.00000 -0.09692 125 11 H 1S 0.04659 0.01083 0.06176 0.00976 0.07528 126 2S 0.02379 0.00513 0.03730 0.00556 0.05243 127 12 H 1S 0.04659 0.01083 0.06176 -0.00976 0.07528 128 2S 0.02379 0.00513 0.03730 -0.00556 0.05243 129 13 H 1S -0.04928 0.00833 0.01238 -0.00537 0.01122 130 2S -0.02882 0.00596 0.00235 0.00030 0.00708 131 14 H 1S -0.04928 0.00833 0.01238 0.00537 0.01122 132 2S -0.02882 0.00596 0.00235 -0.00030 0.00708 133 15 H 1S -0.05282 -0.19161 0.10671 0.00000 -0.09968 134 2S -0.03641 -0.14292 0.05716 0.00000 -0.08212 135 16 H 1S 0.05722 -0.08179 0.04557 0.00000 -0.08422 136 2S 0.01681 -0.05311 0.06343 0.00000 -0.07629 137 17 H 1S 0.05207 0.02191 0.02569 -0.20769 -0.11442 138 2S 0.03079 0.01221 0.01730 -0.14617 -0.08659 139 18 H 1S -0.02397 0.13003 -0.03597 0.00000 0.04083 140 2S -0.01585 0.07274 -0.01388 0.00000 0.01642 141 19 H 1S 0.05207 0.02191 0.02569 0.20769 -0.11442 142 2S 0.03079 0.01221 0.01730 0.14617 -0.08659 26 27 28 29 30 O O O O O Eigenvalues -- -0.55012 -0.54524 -0.53399 -0.52700 -0.51638 1 1 C 1S 0.00000 -0.00331 -0.00395 -0.00284 0.00000 2 2S 0.00000 0.00841 0.01098 0.00770 0.00000 3 2PX 0.00000 0.13715 0.10634 -0.06641 0.00000 4 2PY 0.00000 0.01975 0.05135 0.37088 0.00000 5 2PZ -0.01568 0.00000 0.00000 0.00000 -0.03528 6 3S 0.00000 0.01257 0.00963 0.00133 0.00000 7 3PX 0.00000 0.06184 0.04607 -0.04669 0.00000 8 3PY 0.00000 0.00253 0.01991 0.17814 0.00000 9 3PZ -0.00037 0.00000 0.00000 0.00000 -0.01470 10 4XX 0.00000 0.00320 0.00314 0.01122 0.00000 11 4YY 0.00000 -0.00097 -0.00265 -0.02532 0.00000 12 4ZZ 0.00000 -0.00503 -0.00264 0.01283 0.00000 13 4XY 0.00000 0.00449 0.00350 -0.00260 0.00000 14 4XZ 0.00080 0.00000 0.00000 0.00000 0.00236 15 4YZ -0.00035 0.00000 0.00000 0.00000 -0.00106 16 2 C 1S 0.00000 -0.00842 -0.00208 -0.00305 0.00000 17 2S 0.00000 0.02065 0.00953 0.01157 0.00000 18 2PX 0.00000 -0.11197 -0.10269 0.01878 0.00000 19 2PY 0.00000 -0.07751 -0.07563 -0.25681 0.00000 20 2PZ 0.00078 0.00000 0.00000 0.00000 0.02018 21 3S 0.00000 0.00301 -0.01789 -0.00241 0.00000 22 3PX 0.00000 -0.04746 -0.04827 -0.01488 0.00000 23 3PY 0.00000 -0.01855 -0.02294 -0.10706 0.00000 24 3PZ -0.01359 0.00000 0.00000 0.00000 0.00290 25 4XX 0.00000 0.00264 0.00415 0.01763 0.00000 26 4YY 0.00000 -0.00497 -0.00633 -0.02593 0.00000 27 4ZZ 0.00000 -0.00065 0.00056 0.00141 0.00000 28 4XY 0.00000 0.00468 0.00397 -0.00854 0.00000 29 4XZ 0.00043 0.00000 0.00000 0.00000 0.00290 30 4YZ -0.00042 0.00000 0.00000 0.00000 -0.00060 31 3 C 1S 0.00000 0.00816 -0.00432 -0.01800 0.00000 32 2S 0.00000 -0.01921 0.00949 0.04243 0.00000 33 2PX 0.00000 0.06666 0.08253 -0.11595 0.00000 34 2PY 0.00000 0.05704 0.04745 0.11301 0.00000 35 2PZ 0.01879 0.00000 0.00000 0.00000 0.05830 36 3S 0.00000 -0.00185 0.04417 0.05689 0.00000 37 3PX 0.00000 0.01082 0.01122 -0.02419 0.00000 38 3PY 0.00000 0.04881 0.01394 0.04903 0.00000 39 3PZ 0.01834 0.00000 0.00000 0.00000 0.04369 40 4XX 0.00000 0.00452 0.00583 0.00565 0.00000 41 4YY 0.00000 -0.00461 -0.00644 -0.01148 0.00000 42 4ZZ 0.00000 -0.00021 -0.00020 -0.00022 0.00000 43 4XY 0.00000 0.00629 0.00587 0.00134 0.00000 44 4XZ 0.00234 0.00000 0.00000 0.00000 0.00286 45 4YZ -0.00124 0.00000 0.00000 0.00000 0.00134 46 4 C 1S 0.00000 0.00413 -0.02568 -0.00022 0.00000 47 2S 0.00000 -0.01255 0.06633 0.00351 0.00000 48 2PX 0.00000 -0.16749 -0.03166 -0.00559 0.00000 49 2PY 0.00000 0.04570 -0.07103 -0.00982 0.00000 50 2PZ 0.04674 0.00000 0.00000 0.00000 0.09063 51 3S 0.00000 -0.00958 0.07867 -0.01256 0.00000 52 3PX 0.00000 -0.00912 -0.01793 -0.00513 0.00000 53 3PY 0.00000 -0.03802 0.01811 0.01005 0.00000 54 3PZ 0.02136 0.00000 0.00000 0.00000 0.04106 55 4XX 0.00000 -0.00752 0.01272 0.00342 0.00000 56 4YY 0.00000 0.00683 -0.01965 -0.00285 0.00000 57 4ZZ 0.00000 0.00206 0.00048 0.00042 0.00000 58 4XY 0.00000 0.00651 0.00679 -0.00666 0.00000 59 4XZ 0.01618 0.00000 0.00000 0.00000 0.00575 60 4YZ -0.03020 0.00000 0.00000 0.00000 -0.01526 61 5 O 1S 0.00000 0.01167 -0.00002 -0.00605 0.00000 62 2S 0.00000 -0.02756 0.00072 0.01743 0.00000 63 2PX 0.00000 0.07764 -0.01138 -0.04217 0.00000 64 2PY 0.00000 -0.07541 0.10806 0.03043 0.00000 65 2PZ -0.38550 0.00000 0.00000 0.00000 -0.16139 66 3S 0.00000 -0.03748 -0.01444 0.01384 0.00000 67 3PX 0.00000 0.04447 -0.00056 -0.02504 0.00000 68 3PY 0.00000 -0.06361 0.08019 0.02249 0.00000 69 3PZ -0.28021 0.00000 0.00000 0.00000 -0.12639 70 4XX 0.00000 0.00363 0.00127 -0.00201 0.00000 71 4YY 0.00000 0.00050 0.00153 0.00193 0.00000 72 4ZZ 0.00000 -0.00161 0.00096 0.00225 0.00000 73 4XY 0.00000 -0.00057 0.00656 0.00262 0.00000 74 4XZ -0.01426 0.00000 0.00000 0.00000 -0.00749 75 4YZ 0.01029 0.00000 0.00000 0.00000 0.00218 76 6 H 1S 0.00000 0.03451 0.00579 -0.00997 0.00000 77 2S 0.00000 0.04045 -0.01355 -0.00365 0.00000 78 7 O 1S 0.00000 -0.03600 0.01928 -0.00408 0.00000 79 2S 0.00000 0.08177 -0.04344 0.00941 0.00000 80 2PX 0.00000 0.10162 0.11675 -0.04077 0.00000 81 2PY 0.00000 -0.21913 0.27522 -0.01717 0.00000 82 2PZ 0.40758 0.00000 0.00000 0.00000 0.20280 83 3S 0.00000 0.14886 -0.06112 0.02292 0.00000 84 3PX 0.00000 0.06762 0.07592 -0.02416 0.00000 85 3PY 0.00000 -0.14101 0.19895 -0.01134 0.00000 86 3PZ 0.28419 0.00000 0.00000 0.00000 0.14630 87 4XX 0.00000 -0.00277 0.00166 -0.00082 0.00000 88 4YY 0.00000 -0.01002 0.00997 -0.00160 0.00000 89 4ZZ 0.00000 0.00331 -0.00537 0.00074 0.00000 90 4XY 0.00000 0.01122 -0.00032 -0.00117 0.00000 91 4XZ -0.00707 0.00000 0.00000 0.00000 -0.00960 92 4YZ 0.01695 0.00000 0.00000 0.00000 0.00422 93 8 C 1S 0.00000 0.03202 -0.00889 -0.00069 0.00000 94 2S 0.00000 -0.07603 0.03182 0.00110 0.00000 95 2PX 0.00000 -0.10498 0.02029 0.00963 0.00000 96 2PY 0.00000 0.23188 -0.26097 0.03149 0.00000 97 2PZ -0.05266 0.00000 0.00000 0.00000 -0.25010 98 3S 0.00000 -0.09917 0.00960 0.00320 0.00000 99 3PX 0.00000 -0.03978 0.04927 0.00614 0.00000 100 3PY 0.00000 0.12167 -0.12672 0.00888 0.00000 101 3PZ -0.00213 0.00000 0.00000 0.00000 -0.08701 102 4XX 0.00000 0.00479 0.02455 -0.00439 0.00000 103 4YY 0.00000 -0.00357 -0.01168 0.00201 0.00000 104 4ZZ 0.00000 0.00562 -0.01475 0.00243 0.00000 105 4XY 0.00000 0.01064 -0.00396 -0.00048 0.00000 106 4XZ -0.01603 0.00000 0.00000 0.00000 0.00017 107 4YZ -0.00210 0.00000 0.00000 0.00000 -0.02967 108 9 C 1S 0.00000 0.00442 -0.00539 0.00046 0.00000 109 2S 0.00000 -0.01575 0.01771 -0.00079 0.00000 110 2PX 0.00000 0.37042 0.07247 -0.03327 0.00000 111 2PY 0.00000 -0.01749 0.32467 -0.04759 0.00000 112 2PZ -0.25335 0.00000 0.00000 0.00000 0.33210 113 3S 0.00000 0.00687 -0.00467 -0.00544 0.00000 114 3PX 0.00000 0.14565 0.06807 -0.01708 0.00000 115 3PY 0.00000 0.00717 0.14579 -0.02545 0.00000 116 3PZ -0.13974 0.00000 0.00000 0.00000 0.16763 117 4XX 0.00000 0.01155 0.01547 -0.00324 0.00000 118 4YY 0.00000 -0.00359 -0.00163 0.00064 0.00000 119 4ZZ 0.00000 -0.00360 -0.01735 0.00301 0.00000 120 4XY 0.00000 0.01716 -0.00204 -0.00065 0.00000 121 4XZ 0.00378 0.00000 0.00000 0.00000 -0.00237 122 4YZ 0.01137 0.00000 0.00000 0.00000 -0.02441 123 10 H 1S 0.00000 0.21476 0.12845 -0.03267 0.00000 124 2S 0.00000 0.17581 0.08481 -0.02484 0.00000 125 11 H 1S -0.12763 -0.02405 -0.12184 0.02029 0.18565 126 2S -0.07978 -0.00928 -0.10390 0.01635 0.15608 127 12 H 1S 0.12763 -0.02405 -0.12184 0.02029 -0.18565 128 2S 0.07978 -0.00928 -0.10390 0.01635 -0.15608 129 13 H 1S 0.03279 0.04598 -0.09800 0.01466 0.16101 130 2S 0.04319 0.04664 -0.09150 0.01344 0.17124 131 14 H 1S -0.03279 0.04598 -0.09800 0.01466 -0.16101 132 2S -0.04319 0.04664 -0.09150 0.01344 -0.17124 133 15 H 1S 0.00000 -0.04614 -0.03569 -0.07436 0.00000 134 2S 0.00000 -0.01826 -0.05504 -0.08265 0.00000 135 16 H 1S 0.00000 -0.04676 -0.05059 -0.18313 0.00000 136 2S 0.00000 -0.05236 -0.04347 -0.15745 0.00000 137 17 H 1S 0.00835 -0.03967 -0.02264 0.10043 0.01979 138 2S 0.00823 -0.03108 -0.01921 0.07381 0.01684 139 18 H 1S 0.00000 -0.00662 -0.02730 -0.25009 0.00000 140 2S 0.00000 -0.01234 -0.02536 -0.20440 0.00000 141 19 H 1S -0.00835 -0.03967 -0.02264 0.10043 -0.01979 142 2S -0.00823 -0.03108 -0.01921 0.07381 -0.01684 31 32 33 34 35 O V V V V Eigenvalues -- -0.44955 -0.25220 -0.12699 -0.11047 -0.08102 1 1 C 1S 0.00000 0.00000 -0.00160 0.00000 -0.01084 2 2S 0.00000 0.00000 -0.00108 0.00000 0.01763 3 2PX 0.00000 0.00000 0.02070 0.00000 0.03699 4 2PY 0.00000 0.00000 0.02114 0.00000 0.04509 5 2PZ -0.16027 0.06028 0.00000 -0.00050 0.00000 6 3S 0.00000 0.00000 0.07017 0.00000 0.14454 7 3PX 0.00000 0.00000 0.07155 0.00000 0.09321 8 3PY 0.00000 0.00000 0.05926 0.00000 0.09105 9 3PZ -0.08645 0.03309 0.00000 0.05085 0.00000 10 4XX 0.00000 0.00000 0.00149 0.00000 -0.00351 11 4YY 0.00000 0.00000 -0.00154 0.00000 0.00359 12 4ZZ 0.00000 0.00000 0.00030 0.00000 -0.00101 13 4XY 0.00000 0.00000 -0.00177 0.00000 0.00099 14 4XZ 0.01820 -0.02234 0.00000 -0.02078 0.00000 15 4YZ -0.00364 -0.00297 0.00000 -0.00698 0.00000 16 2 C 1S 0.00000 0.00000 0.01839 0.00000 0.02147 17 2S 0.00000 0.00000 -0.04009 0.00000 -0.03815 18 2PX 0.00000 0.00000 -0.02087 0.00000 -0.05133 19 2PY 0.00000 0.00000 -0.02968 0.00000 0.06379 20 2PZ 0.29009 -0.39262 0.00000 -0.31890 0.00000 21 3S 0.00000 0.00000 -0.26519 0.00000 -0.37127 22 3PX 0.00000 0.00000 0.07376 0.00000 -0.07367 23 3PY 0.00000 0.00000 -0.01417 0.00000 0.20427 24 3PZ 0.18503 -0.39163 0.00000 -0.49760 0.00000 25 4XX 0.00000 0.00000 0.00237 0.00000 0.01029 26 4YY 0.00000 0.00000 0.00140 0.00000 -0.00625 27 4ZZ 0.00000 0.00000 -0.00035 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00295 0.00000 0.00394 29 4XZ 0.02178 -0.00007 0.00000 0.02000 0.00000 30 4YZ -0.00589 -0.00172 0.00000 -0.01718 0.00000 31 3 C 1S 0.00000 0.00000 0.02304 0.00000 -0.02021 32 2S 0.00000 0.00000 -0.04857 0.00000 0.04735 33 2PX 0.00000 0.00000 -0.06268 0.00000 0.07247 34 2PY 0.00000 0.00000 -0.01769 0.00000 0.07167 35 2PZ 0.40569 0.09080 0.00000 0.43778 0.00000 36 3S 0.00000 0.00000 -0.30215 0.00000 0.15975 37 3PX 0.00000 0.00000 -0.20040 0.00000 -0.18903 38 3PY 0.00000 0.00000 0.02979 0.00000 0.18535 39 3PZ 0.28458 0.11239 0.00000 0.65934 0.00000 40 4XX 0.00000 0.00000 -0.01102 0.00000 -0.01945 41 4YY 0.00000 0.00000 0.00965 0.00000 0.01844 42 4ZZ 0.00000 0.00000 0.00092 0.00000 0.00065 43 4XY 0.00000 0.00000 0.00763 0.00000 0.00948 44 4XZ -0.00424 0.03448 0.00000 0.00118 0.00000 45 4YZ 0.01185 0.00034 0.00000 -0.01941 0.00000 46 4 C 1S 0.00000 0.00000 -0.02422 0.00000 0.02408 47 2S 0.00000 0.00000 0.01576 0.00000 -0.02890 48 2PX 0.00000 0.00000 -0.02526 0.00000 -0.10728 49 2PY 0.00000 0.00000 0.12220 0.00000 0.17331 50 2PZ 0.10024 0.45472 0.00000 -0.41572 0.00000 51 3S 0.00000 0.00000 0.39301 0.00000 -0.19151 52 3PX 0.00000 0.00000 -0.07859 0.00000 -0.19379 53 3PY 0.00000 0.00000 0.01252 0.00000 0.08972 54 3PZ 0.05438 0.34589 0.00000 -0.46502 0.00000 55 4XX 0.00000 0.00000 0.00927 0.00000 0.04025 56 4YY 0.00000 0.00000 -0.02013 0.00000 -0.02413 57 4ZZ 0.00000 0.00000 0.00439 0.00000 -0.00443 58 4XY 0.00000 0.00000 -0.02036 0.00000 -0.00610 59 4XZ -0.02612 -0.01567 0.00000 -0.01822 0.00000 60 4YZ -0.00931 -0.00776 0.00000 -0.01242 0.00000 61 5 O 1S 0.00000 0.00000 0.08635 0.00000 0.01056 62 2S 0.00000 0.00000 -0.16265 0.00000 -0.02318 63 2PX 0.00000 0.00000 -0.26310 0.00000 0.05171 64 2PY 0.00000 0.00000 -0.03804 0.00000 0.04186 65 2PZ -0.15392 -0.22665 0.00000 0.17956 0.00000 66 3S 0.00000 0.00000 -0.91872 0.00000 -0.07375 67 3PX 0.00000 0.00000 -0.40638 0.00000 0.05650 68 3PY 0.00000 0.00000 -0.07703 0.00000 0.02692 69 3PZ -0.11836 -0.22258 0.00000 0.18296 0.00000 70 4XX 0.00000 0.00000 0.01184 0.00000 0.00396 71 4YY 0.00000 0.00000 0.02893 0.00000 0.01184 72 4ZZ 0.00000 0.00000 0.02581 0.00000 -0.00518 73 4XY 0.00000 0.00000 0.01000 0.00000 0.01089 74 4XZ -0.00915 -0.00983 0.00000 0.00516 0.00000 75 4YZ 0.00063 -0.01284 0.00000 0.01746 0.00000 76 6 H 1S 0.00000 0.00000 0.18244 0.00000 0.03354 77 2S 0.00000 0.00000 1.22632 0.00000 0.05747 78 7 O 1S 0.00000 0.00000 -0.00246 0.00000 -0.10379 79 2S 0.00000 0.00000 -0.00265 0.00000 0.17526 80 2PX 0.00000 0.00000 -0.01746 0.00000 0.21263 81 2PY 0.00000 0.00000 -0.01097 0.00000 0.20057 82 2PZ -0.20352 -0.26596 0.00000 0.14543 0.00000 83 3S 0.00000 0.00000 0.02527 0.00000 1.13380 84 3PX 0.00000 0.00000 0.06044 0.00000 0.36655 85 3PY 0.00000 0.00000 -0.01883 0.00000 0.31861 86 3PZ -0.15675 -0.23392 0.00000 0.16680 0.00000 87 4XX 0.00000 0.00000 -0.01476 0.00000 -0.05679 88 4YY 0.00000 0.00000 -0.00057 0.00000 -0.01295 89 4ZZ 0.00000 0.00000 0.00287 0.00000 -0.02901 90 4XY 0.00000 0.00000 -0.00269 0.00000 -0.00118 91 4XZ -0.00124 -0.01583 0.00000 0.01507 0.00000 92 4YZ -0.00719 -0.00055 0.00000 -0.01006 0.00000 93 8 C 1S 0.00000 0.00000 0.06876 0.00000 0.06712 94 2S 0.00000 0.00000 -0.09567 0.00000 -0.13170 95 2PX 0.00000 0.00000 0.00230 0.00000 0.45022 96 2PY 0.00000 0.00000 -0.12142 0.00000 0.18291 97 2PZ 0.06211 0.00944 0.00000 0.05306 0.00000 98 3S 0.00000 0.00000 -0.88969 0.00000 -0.56769 99 3PX 0.00000 0.00000 -0.09406 0.00000 0.87465 100 3PY 0.00000 0.00000 -0.09175 0.00000 0.35243 101 3PZ 0.00986 -0.07132 0.00000 0.15696 0.00000 102 4XX 0.00000 0.00000 0.00534 0.00000 0.02304 103 4YY 0.00000 0.00000 0.01592 0.00000 -0.00598 104 4ZZ 0.00000 0.00000 -0.00429 0.00000 -0.01293 105 4XY 0.00000 0.00000 -0.01251 0.00000 0.01923 106 4XZ 0.00670 0.01099 0.00000 -0.00577 0.00000 107 4YZ 0.00827 0.00918 0.00000 -0.00744 0.00000 108 9 C 1S 0.00000 0.00000 -0.01822 0.00000 0.00717 109 2S 0.00000 0.00000 0.02995 0.00000 -0.01512 110 2PX 0.00000 0.00000 -0.06834 0.00000 0.00040 111 2PY 0.00000 0.00000 0.07851 0.00000 0.00989 112 2PZ -0.01691 0.00830 0.00000 -0.00685 0.00000 113 3S 0.00000 0.00000 0.24219 0.00000 -0.15453 114 3PX 0.00000 0.00000 -0.15637 0.00000 -0.04830 115 3PY 0.00000 0.00000 0.13582 0.00000 0.00687 116 3PZ 0.00609 0.04208 0.00000 -0.03186 0.00000 117 4XX 0.00000 0.00000 0.00401 0.00000 -0.02648 118 4YY 0.00000 0.00000 -0.00459 0.00000 0.02231 119 4ZZ 0.00000 0.00000 0.00007 0.00000 0.00539 120 4XY 0.00000 0.00000 0.00150 0.00000 0.00291 121 4XZ -0.00004 0.00119 0.00000 -0.00298 0.00000 122 4YZ 0.00293 0.00079 0.00000 0.00160 0.00000 123 10 H 1S 0.00000 0.00000 0.01141 0.00000 -0.10056 124 2S 0.00000 0.00000 0.05010 0.00000 -0.18778 125 11 H 1S -0.01303 0.00179 -0.01485 -0.00851 0.04982 126 2S -0.02459 -0.02774 -0.04044 0.00560 0.17945 127 12 H 1S 0.01303 -0.00179 -0.01485 0.00851 0.04982 128 2S 0.02459 0.02774 -0.04044 -0.00560 0.17945 129 13 H 1S -0.04754 -0.03916 -0.01655 0.02393 -0.01498 130 2S -0.04754 -0.09622 0.37593 0.18587 -0.02502 131 14 H 1S 0.04754 0.03916 -0.01655 -0.02393 -0.01498 132 2S 0.04754 0.09622 0.37593 -0.18587 -0.02502 133 15 H 1S 0.00000 0.00000 0.04255 0.00000 0.05983 134 2S 0.00000 0.00000 0.20612 0.00000 0.22851 135 16 H 1S 0.00000 0.00000 -0.00188 0.00000 -0.02179 136 2S 0.00000 0.00000 0.13237 0.00000 -0.14628 137 17 H 1S 0.10549 -0.07898 0.00284 -0.05850 -0.00853 138 2S 0.10319 -0.12370 0.01580 -0.10838 -0.05564 139 18 H 1S 0.00000 0.00000 -0.00931 0.00000 0.01309 140 2S 0.00000 0.00000 0.01971 0.00000 0.09387 141 19 H 1S -0.10549 0.07898 0.00284 0.05850 -0.00853 142 2S -0.10319 0.12370 0.01580 0.10838 -0.05564 36 37 38 39 40 V V V V V Eigenvalues -- -0.05070 -0.02774 -0.02124 -0.01545 0.01300 1 1 C 1S -0.00500 0.05082 -0.10098 0.00000 -0.09035 2 2S 0.00755 -0.07083 0.13782 0.00000 0.11932 3 2PX 0.02057 0.06189 -0.12224 0.00000 0.01457 4 2PY 0.02680 -0.11753 -0.12303 0.00000 -0.02380 5 2PZ 0.00000 0.00000 0.00000 0.00158 0.00000 6 3S 0.07858 -0.84406 1.70850 0.00000 1.46844 7 3PX 0.06033 0.14137 -0.40290 0.00000 0.09779 8 3PY 0.07704 -0.21763 -0.32250 0.00000 0.08122 9 3PZ 0.00000 0.00000 0.00000 -0.01975 0.00000 10 4XX -0.00143 0.00951 -0.00359 0.00000 -0.00197 11 4YY -0.00020 -0.00505 -0.00708 0.00000 -0.01306 12 4ZZ 0.00037 0.00537 -0.00861 0.00000 -0.00138 13 4XY -0.00062 -0.01018 0.00886 0.00000 -0.00988 14 4XZ 0.00000 0.00000 0.00000 0.00159 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00088 0.00000 16 2 C 1S 0.00441 0.05896 -0.01857 0.00000 0.05700 17 2S -0.01210 -0.12313 0.05090 0.00000 -0.07976 18 2PX 0.00777 -0.04185 -0.02106 0.00000 0.07627 19 2PY 0.00892 -0.24483 0.03204 0.00000 -0.11950 20 2PZ 0.00000 0.00000 0.00000 0.02016 0.00000 21 3S -0.00768 -0.78192 0.64911 0.00000 -0.90506 22 3PX 0.11191 -0.22951 0.30927 0.00000 0.45871 23 3PY 0.00630 -0.58576 0.13328 0.00000 -0.41712 24 3PZ 0.00000 0.00000 0.00000 0.05192 0.00000 25 4XX 0.00572 -0.02194 0.00523 0.00000 0.01020 26 4YY -0.00329 0.02206 0.00825 0.00000 0.00738 27 4ZZ -0.00142 0.00507 -0.00375 0.00000 -0.00438 28 4XY 0.00410 -0.00901 0.00096 0.00000 0.01197 29 4XZ 0.00000 0.00000 0.00000 -0.00294 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00294 0.00000 31 3 C 1S 0.01539 -0.03664 -0.05469 0.00000 0.03651 32 2S -0.01868 0.05502 0.12867 0.00000 -0.06665 33 2PX -0.00566 -0.03922 0.05672 0.00000 -0.07098 34 2PY 0.05021 -0.19108 -0.18170 0.00000 0.08676 35 2PZ 0.00000 0.00000 0.00000 -0.05097 0.00000 36 3S -0.35514 0.56739 0.54134 0.00000 -0.65722 37 3PX 0.00713 -0.17086 0.44360 0.00000 0.10140 38 3PY 0.05446 -0.46735 -0.78013 0.00000 0.28115 39 3PZ 0.00000 0.00000 0.00000 -0.07608 0.00000 40 4XX -0.00471 0.01535 0.00038 0.00000 -0.00672 41 4YY 0.00996 -0.02337 -0.00251 0.00000 0.00897 42 4ZZ -0.00185 -0.00055 0.00159 0.00000 -0.00134 43 4XY 0.00111 0.01510 -0.01103 0.00000 0.00842 44 4XZ 0.00000 0.00000 0.00000 0.00442 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00596 0.00000 46 4 C 1S 0.02648 -0.02662 0.03729 0.00000 -0.03074 47 2S -0.00942 0.06455 -0.06678 0.00000 0.04605 48 2PX -0.07967 -0.03307 0.05222 0.00000 0.01822 49 2PY 0.03261 -0.03095 -0.02731 0.00000 0.07370 50 2PZ 0.00000 0.00000 0.00000 0.13745 0.00000 51 3S -0.44324 0.38708 -0.48542 0.00000 0.39449 52 3PX -0.32880 -0.14371 -0.08441 0.00000 0.13457 53 3PY -0.03268 0.06663 0.15183 0.00000 0.19956 54 3PZ 0.00000 0.00000 0.00000 0.07103 0.00000 55 4XX 0.00929 -0.01399 -0.00473 0.00000 0.00698 56 4YY 0.00554 0.00688 0.01753 0.00000 -0.01239 57 4ZZ -0.00501 0.00590 -0.00584 0.00000 0.00670 58 4XY -0.01242 0.01356 0.01030 0.00000 -0.00834 59 4XZ 0.00000 0.00000 0.00000 -0.00609 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00696 0.00000 61 5 O 1S 0.01499 0.01407 -0.00719 0.00000 0.03226 62 2S -0.03791 -0.02285 0.03625 0.00000 -0.08805 63 2PX -0.06664 0.02617 -0.07002 0.00000 0.06105 64 2PY -0.07911 -0.02036 -0.10301 0.00000 0.06904 65 2PZ 0.00000 0.00000 0.00000 0.01212 0.00000 66 3S -0.10541 -0.18360 -0.04246 0.00000 -0.30162 67 3PX -0.07950 0.01961 -0.08615 0.00000 0.00966 68 3PY -0.16723 0.06138 -0.13573 0.00000 0.18701 69 3PZ 0.00000 0.00000 0.00000 -0.03630 0.00000 70 4XX 0.00704 0.00716 0.00356 0.00000 0.00712 71 4YY 0.00640 -0.00075 0.00191 0.00000 -0.00484 72 4ZZ -0.00601 0.00457 0.00461 0.00000 -0.00308 73 4XY 0.00493 -0.00564 -0.00782 0.00000 0.00314 74 4XZ 0.00000 0.00000 0.00000 -0.01054 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00822 0.00000 76 6 H 1S 0.09358 0.00937 0.01177 0.00000 0.03780 77 2S 0.43174 0.06109 0.23491 0.00000 -0.02158 78 7 O 1S -0.01766 -0.01056 -0.01874 0.00000 0.02102 79 2S 0.03866 0.01698 0.01884 0.00000 -0.04809 80 2PX -0.10777 0.09338 0.03225 0.00000 -0.03449 81 2PY -0.02545 -0.03068 0.01694 0.00000 -0.03254 82 2PZ 0.00000 0.00000 0.00000 -0.08428 0.00000 83 3S 0.24093 0.15771 0.32878 0.00000 -0.24092 84 3PX -0.18058 0.12781 0.00913 0.00000 -0.04332 85 3PY 0.00449 0.01466 0.07830 0.00000 -0.13722 86 3PZ 0.00000 0.00000 0.00000 -0.17501 0.00000 87 4XX 0.00565 0.00442 -0.00352 0.00000 -0.00461 88 4YY 0.00437 -0.00556 -0.00672 0.00000 0.00272 89 4ZZ -0.01316 -0.00282 -0.01146 0.00000 0.00263 90 4XY 0.00828 -0.00526 -0.00176 0.00000 0.00242 91 4XZ 0.00000 0.00000 0.00000 0.00822 0.00000 92 4YZ 0.00000 0.00000 0.00000 -0.00071 0.00000 93 8 C 1S -0.08190 -0.00414 0.02054 0.00000 -0.05841 94 2S 0.14284 0.00603 -0.02503 0.00000 0.06872 95 2PX -0.01678 0.08411 0.03635 0.00000 -0.00521 96 2PY 0.17350 0.05252 0.00446 0.00000 0.07422 97 2PZ 0.00000 0.00000 0.00000 0.43146 0.00000 98 3S 1.23978 0.14353 -0.27952 0.00000 0.98752 99 3PX -0.17364 0.22013 0.04725 0.00000 0.04522 100 3PY 0.80694 0.15499 0.13132 0.00000 0.10959 101 3PZ 0.00000 0.00000 0.00000 1.11961 0.00000 102 4XX -0.00265 0.00119 0.00357 0.00000 -0.00293 103 4YY 0.00772 0.00233 0.00498 0.00000 -0.00562 104 4ZZ -0.02039 -0.00569 -0.00537 0.00000 -0.00289 105 4XY -0.01781 0.00674 -0.00025 0.00000 -0.00171 106 4XZ 0.00000 0.00000 0.00000 0.00637 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.01778 0.00000 108 9 C 1S -0.08714 -0.00677 -0.02364 0.00000 0.08399 109 2S 0.11696 0.00418 0.02483 0.00000 -0.10092 110 2PX 0.02935 0.02516 -0.00753 0.00000 -0.04633 111 2PY -0.00934 -0.02318 0.00400 0.00000 0.07227 112 2PZ 0.00000 0.00000 0.00000 0.15887 0.00000 113 3S 1.43424 0.12865 0.40308 0.00000 -1.41089 114 3PX 0.02806 0.02271 -0.05346 0.00000 -0.10982 115 3PY -0.17656 -0.10816 0.00675 0.00000 0.10472 116 3PZ 0.00000 0.00000 0.00000 0.27584 0.00000 117 4XX -0.00578 -0.00458 -0.00385 0.00000 0.00598 118 4YY 0.00201 0.00430 0.00033 0.00000 0.00720 119 4ZZ -0.01230 -0.00225 -0.00150 0.00000 0.00348 120 4XY -0.00595 -0.00029 0.00014 0.00000 0.00083 121 4XZ 0.00000 0.00000 0.00000 -0.01364 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.02053 0.00000 123 10 H 1S -0.01391 -0.01693 -0.01320 0.00000 0.02757 124 2S -0.54168 -0.09807 -0.12513 0.00000 0.60754 125 11 H 1S -0.01590 0.00442 0.00040 -0.06573 0.01807 126 2S -0.57667 -0.08259 -0.13783 -0.54021 0.63451 127 12 H 1S -0.01590 0.00442 0.00040 0.06573 0.01807 128 2S -0.57667 -0.08259 -0.13783 0.54021 0.63451 129 13 H 1S -0.06858 -0.01063 -0.00799 0.08380 -0.04036 130 2S -1.05958 -0.16914 0.03735 1.35300 -0.54591 131 14 H 1S -0.06858 -0.01063 -0.00799 -0.08380 -0.04036 132 2S -1.05958 -0.16914 0.03735 -1.35300 -0.54591 133 15 H 1S 0.03075 -0.09975 -0.02823 0.00000 0.04993 134 2S 0.26640 -1.00372 -1.17495 0.00000 0.67116 135 16 H 1S -0.01597 0.11363 0.03198 0.00000 0.05819 136 2S -0.04325 1.32897 -0.24937 0.00000 0.90036 137 17 H 1S 0.00073 0.02670 -0.03104 0.00318 0.00361 138 2S -0.01406 0.54638 -0.74692 -0.00325 -0.45969 139 18 H 1S -0.00105 -0.02879 -0.02673 0.00000 -0.05408 140 2S 0.05701 -0.13043 -1.02119 0.00000 -0.64353 141 19 H 1S 0.00073 0.02670 -0.03104 -0.00318 0.00361 142 2S -0.01406 0.54638 -0.74692 0.00325 -0.45969 41 42 43 44 45 V V V V V Eigenvalues -- 0.02323 0.02915 0.03192 0.03454 0.04633 1 1 C 1S -0.06108 -0.00395 0.00000 0.01276 0.00000 2 2S 0.08158 0.00247 0.00000 -0.02024 0.00000 3 2PX -0.00016 -0.14008 0.00000 -0.16047 0.00000 4 2PY 0.05019 0.18019 0.00000 0.20464 0.00000 5 2PZ 0.00000 0.00000 0.41527 0.00000 -0.01642 6 3S 0.96443 0.07825 0.00000 -0.20834 0.00000 7 3PX 0.04248 -0.45256 0.00000 -0.55939 0.00000 8 3PY 0.28796 0.59839 0.00000 0.67362 0.00000 9 3PZ 0.00000 0.00000 1.39604 0.00000 -0.03747 10 4XX -0.00379 -0.00169 0.00000 -0.00096 0.00000 11 4YY -0.00362 0.01465 0.00000 0.01811 0.00000 12 4ZZ -0.00307 -0.01269 0.00000 -0.01479 0.00000 13 4XY -0.00898 0.00088 0.00000 0.00279 0.00000 14 4XZ 0.00000 0.00000 0.01483 0.00000 -0.00077 15 4YZ 0.00000 0.00000 -0.01475 0.00000 0.00020 16 2 C 1S 0.05597 0.01667 0.00000 0.00901 0.00000 17 2S -0.07230 0.00816 0.00000 0.02017 0.00000 18 2PX 0.04945 -0.06300 0.00000 -0.08079 0.00000 19 2PY -0.08079 -0.00460 0.00000 -0.02130 0.00000 20 2PZ 0.00000 0.00000 -0.04252 0.00000 -0.00095 21 3S -0.99582 -0.50791 0.00000 -0.33933 0.00000 22 3PX 0.21085 -0.32688 0.00000 -0.40672 0.00000 23 3PY -0.30535 -0.00870 0.00000 -0.06188 0.00000 24 3PZ 0.00000 0.00000 -0.42145 0.00000 -0.00691 25 4XX 0.01302 0.01073 0.00000 0.00933 0.00000 26 4YY 0.00340 0.00289 0.00000 0.00305 0.00000 27 4ZZ -0.00319 -0.00243 0.00000 -0.00278 0.00000 28 4XY 0.00358 -0.02022 0.00000 -0.02481 0.00000 29 4XZ 0.00000 0.00000 -0.01452 0.00000 0.00141 30 4YZ 0.00000 0.00000 -0.02401 0.00000 -0.00050 31 3 C 1S 0.01497 -0.02228 0.00000 -0.03248 0.00000 32 2S -0.03243 0.04353 0.00000 0.06742 0.00000 33 2PX -0.06300 -0.11046 0.00000 -0.10951 0.00000 34 2PY 0.10126 -0.03847 0.00000 -0.07310 0.00000 35 2PZ 0.00000 0.00000 -0.00775 0.00000 0.01721 36 3S -0.22142 0.37326 0.00000 0.54199 0.00000 37 3PX -0.04873 -0.49660 0.00000 -0.42247 0.00000 38 3PY 0.30302 -0.05009 0.00000 -0.14295 0.00000 39 3PZ 0.00000 0.00000 0.18057 0.00000 0.03076 40 4XX -0.00888 -0.00528 0.00000 0.00276 0.00000 41 4YY 0.00422 -0.00723 0.00000 -0.00956 0.00000 42 4ZZ 0.00114 0.00423 0.00000 0.00211 0.00000 43 4XY 0.00932 0.00903 0.00000 0.00734 0.00000 44 4XZ 0.00000 0.00000 -0.00132 0.00000 -0.00181 45 4YZ 0.00000 0.00000 -0.00941 0.00000 -0.00252 46 4 C 1S -0.03305 -0.05263 0.00000 -0.01400 0.00000 47 2S -0.00895 0.10565 0.00000 0.01005 0.00000 48 2PX 0.01707 0.08511 0.00000 -0.02917 0.00000 49 2PY 0.07492 0.04983 0.00000 0.00717 0.00000 50 2PZ 0.00000 0.00000 0.02708 0.00000 -0.04545 51 3S 0.64983 0.87509 0.00000 0.31869 0.00000 52 3PX 0.26098 0.03254 0.00000 -0.10820 0.00000 53 3PY 0.29717 -0.00274 0.00000 -0.05381 0.00000 54 3PZ 0.00000 0.00000 -0.07940 0.00000 -0.05931 55 4XX 0.00094 -0.00239 0.00000 -0.00984 0.00000 56 4YY -0.01909 -0.01603 0.00000 0.00231 0.00000 57 4ZZ 0.00905 0.01403 0.00000 0.00294 0.00000 58 4XY 0.00349 0.00844 0.00000 -0.00029 0.00000 59 4XZ 0.00000 0.00000 0.00256 0.00000 0.00623 60 4YZ 0.00000 0.00000 -0.00113 0.00000 -0.00693 61 5 O 1S 0.01055 0.01752 0.00000 0.01102 0.00000 62 2S -0.02991 -0.03175 0.00000 -0.01142 0.00000 63 2PX 0.13408 0.00263 0.00000 -0.05198 0.00000 64 2PY 0.14782 0.11909 0.00000 -0.01571 0.00000 65 2PZ 0.00000 0.00000 0.01249 0.00000 0.00055 66 3S -0.13041 -0.21976 0.00000 -0.16283 0.00000 67 3PX 0.14978 0.01981 0.00000 -0.04821 0.00000 68 3PY 0.33463 0.20999 0.00000 0.01183 0.00000 69 3PZ 0.00000 0.00000 0.01224 0.00000 0.02250 70 4XX 0.00359 -0.00434 0.00000 0.00063 0.00000 71 4YY -0.01129 0.01101 0.00000 0.00721 0.00000 72 4ZZ 0.00400 0.00843 0.00000 0.00793 0.00000 73 4XY -0.00358 -0.00346 0.00000 0.00201 0.00000 74 4XZ 0.00000 0.00000 0.00238 0.00000 0.00429 75 4YZ 0.00000 0.00000 -0.00149 0.00000 0.00388 76 6 H 1S -0.07319 -0.03408 0.00000 0.02395 0.00000 77 2S -0.56868 -0.07420 0.00000 0.20085 0.00000 78 7 O 1S 0.01076 0.00899 0.00000 0.01270 0.00000 79 2S 0.01870 -0.04268 0.00000 0.01469 0.00000 80 2PX 0.05402 0.05990 0.00000 -0.03201 0.00000 81 2PY -0.05992 -0.05994 0.00000 -0.06877 0.00000 82 2PZ 0.00000 0.00000 -0.00629 0.00000 0.10081 83 3S -0.32714 0.00253 0.00000 -0.32718 0.00000 84 3PX 0.01951 0.26758 0.00000 -0.14753 0.00000 85 3PY -0.12471 -0.06480 0.00000 -0.08156 0.00000 86 3PZ 0.00000 0.00000 0.02048 0.00000 0.12085 87 4XX -0.00001 0.00223 0.00000 0.00820 0.00000 88 4YY 0.00895 -0.00307 0.00000 0.00928 0.00000 89 4ZZ 0.02753 -0.00796 0.00000 0.02069 0.00000 90 4XY -0.00185 -0.01382 0.00000 0.00131 0.00000 91 4XZ 0.00000 0.00000 -0.00317 0.00000 -0.00933 92 4YZ 0.00000 0.00000 0.00050 0.00000 0.00386 93 8 C 1S 0.03926 0.00010 0.00000 -0.03663 0.00000 94 2S -0.06770 0.01350 0.00000 0.03619 0.00000 95 2PX 0.02084 0.04293 0.00000 -0.01902 0.00000 96 2PY -0.06349 0.03338 0.00000 0.00725 0.00000 97 2PZ 0.00000 0.00000 -0.00112 0.00000 -0.19776 98 3S -0.61640 0.00985 0.00000 0.61300 0.00000 99 3PX -0.16177 0.37543 0.00000 -0.26672 0.00000 100 3PY -0.46658 0.35672 0.00000 -0.28796 0.00000 101 3PZ 0.00000 0.00000 -0.03385 0.00000 -0.88321 102 4XX 0.00558 -0.01809 0.00000 0.00789 0.00000 103 4YY -0.00610 0.02146 0.00000 -0.01596 0.00000 104 4ZZ 0.01345 -0.00737 0.00000 0.00512 0.00000 105 4XY 0.00370 0.00793 0.00000 -0.00608 0.00000 106 4XZ 0.00000 0.00000 0.00207 0.00000 0.02109 107 4YZ 0.00000 0.00000 -0.00002 0.00000 -0.01239 108 9 C 1S -0.08341 -0.00193 0.00000 0.02893 0.00000 109 2S 0.11422 -0.00933 0.00000 -0.02452 0.00000 110 2PX 0.16186 -0.19591 0.00000 0.19308 0.00000 111 2PY -0.07604 -0.19902 0.00000 0.18171 0.00000 112 2PZ 0.00000 0.00000 0.01163 0.00000 0.36896 113 3S 1.34487 0.10124 0.00000 -0.53537 0.00000 114 3PX 0.54969 -0.78952 0.00000 0.75266 0.00000 115 3PY -0.08669 -0.71482 0.00000 0.54187 0.00000 116 3PZ 0.00000 0.00000 0.05088 0.00000 1.45680 117 4XX -0.00786 0.01522 0.00000 -0.00910 0.00000 118 4YY -0.00734 -0.00038 0.00000 0.00249 0.00000 119 4ZZ -0.00113 -0.01504 0.00000 0.01127 0.00000 120 4XY -0.00234 0.00561 0.00000 -0.00626 0.00000 121 4XZ 0.00000 0.00000 0.00018 0.00000 0.01444 122 4YZ 0.00000 0.00000 0.00078 0.00000 0.01523 123 10 H 1S -0.04618 0.08603 0.00000 -0.06189 0.00000 124 2S -1.07607 1.20816 0.00000 -0.93708 0.00000 125 11 H 1S -0.01941 -0.04692 -0.00354 0.03935 -0.09318 126 2S -0.57189 -0.65239 -0.04947 0.71840 -1.45563 127 12 H 1S -0.01941 -0.04692 0.00354 0.03935 0.09318 128 2S -0.57189 -0.65239 0.04947 0.71840 1.45563 129 13 H 1S 0.06927 0.00088 -0.00151 -0.01495 0.00730 130 2S 0.59833 -0.16812 -0.02416 -0.16731 -0.73847 131 14 H 1S 0.06927 0.00088 0.00151 -0.01495 -0.00730 132 2S 0.59833 -0.16812 0.02416 -0.16731 0.73847 133 15 H 1S 0.02961 -0.02769 0.00000 -0.05481 0.00000 134 2S 0.52358 -0.25646 0.00000 -0.49285 0.00000 135 16 H 1S 0.04138 0.00695 0.00000 0.00184 0.00000 136 2S 0.75730 0.15150 0.00000 0.14546 0.00000 137 17 H 1S -0.00624 -0.04379 0.10501 -0.05077 -0.00380 138 2S -0.42496 -0.59473 1.48146 -0.58835 -0.04829 139 18 H 1S -0.01114 0.07425 0.00000 0.09242 0.00000 140 2S -0.12027 0.83311 0.00000 1.06790 0.00000 141 19 H 1S -0.00624 -0.04379 -0.10501 -0.05077 0.00380 142 2S -0.42496 -0.59473 -1.48146 -0.58835 0.04829 46 47 48 49 50 V V V V V Eigenvalues -- 0.04716 0.07229 0.10741 0.13847 0.18063 1 1 C 1S 0.02992 0.00047 -0.04713 0.00421 0.04170 2 2S -0.03967 -0.00573 0.02417 0.04293 0.05909 3 2PX -0.06802 -0.06754 0.25086 0.08560 0.07736 4 2PY -0.12784 -0.02293 0.08748 0.09542 -0.08710 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.40743 0.09645 1.10069 -0.45510 -1.56169 7 3PX -0.23009 -0.16396 1.42508 -0.23412 -1.17756 8 3PY -0.59261 -0.11477 0.48050 0.51740 -0.60860 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.01096 0.00820 -0.03526 -0.00591 0.00651 11 4YY -0.00717 -0.00679 0.01475 0.00549 0.01738 12 4ZZ 0.00280 -0.00120 0.01154 0.00241 -0.00986 13 4XY 0.01015 -0.00134 -0.01323 0.00127 0.03513 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.07116 -0.01629 0.08271 -0.02472 -0.01054 17 2S 0.10026 0.04455 -0.16535 0.03721 -0.05207 18 2PX -0.06583 -0.00471 0.14714 0.16933 -0.33198 19 2PY 0.08088 -0.02448 0.27276 -0.16182 -0.11244 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 1.21265 0.19618 -1.32918 0.90273 1.09212 22 3PX -0.19896 -0.03175 0.96216 0.55529 -1.27320 23 3PY 0.26634 0.04462 1.18131 -1.18491 -1.00111 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.02015 -0.00834 0.02235 0.01976 0.03932 26 4YY 0.00505 0.01042 -0.01606 -0.02410 -0.03236 27 4ZZ 0.00434 0.00000 -0.00094 -0.00043 -0.00307 28 4XY -0.00176 0.00155 0.00935 0.00798 -0.00225 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 0.04228 0.04454 -0.07836 -0.01590 -0.08118 32 2S -0.13082 -0.03952 0.10199 0.00876 0.08197 33 2PX -0.06769 -0.07041 0.03785 0.16766 0.10292 34 2PY -0.12422 -0.03236 -0.05114 0.10959 0.13482 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.24376 -0.97572 1.31289 0.16001 2.00803 37 3PX -0.07002 -0.49759 -0.07351 2.05049 1.52717 38 3PY -0.23330 -0.24459 -0.69437 0.70178 1.02112 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00611 0.01492 -0.04668 0.01537 -0.04575 41 4YY -0.01299 0.00428 0.02307 -0.02969 0.01890 42 4ZZ 0.00602 -0.00396 0.00755 0.00420 0.00860 43 4XY -0.00078 0.00609 -0.01217 -0.04698 0.00862 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 -0.12334 -0.01835 0.01915 0.04624 0.07158 47 2S 0.15032 0.12508 -0.12346 -0.13254 -0.16743 48 2PX 0.17482 -0.12043 0.23490 0.38146 0.02114 49 2PY 0.16063 -0.07572 0.17840 -0.16090 0.40413 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 1.96955 0.09927 0.18814 -1.38911 -1.99979 52 3PX 0.51453 -0.86842 0.14093 1.71690 0.81578 53 3PY 0.31291 -0.38826 0.67154 -0.07952 1.71308 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.02312 -0.01983 0.01676 -0.01850 0.03847 56 4YY -0.03671 0.01318 -0.00790 0.02485 -0.02340 57 4ZZ 0.03832 -0.00449 -0.00217 -0.00214 -0.01456 58 4XY 0.01871 -0.01814 0.00764 0.04057 -0.00860 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 O 1S 0.05897 0.00334 0.02787 -0.01632 0.03344 62 2S -0.09380 0.01692 -0.03706 0.02351 -0.04630 63 2PX -0.06211 0.01662 -0.01206 -0.10716 0.02615 64 2PY 0.27410 -0.13148 0.05945 -0.15384 0.08717 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.86192 -0.02402 -0.53320 0.18029 -0.68280 67 3PX -0.11687 0.01358 -0.04201 -0.37058 -0.03480 68 3PY 0.55995 -0.21540 0.23973 -0.24589 0.34177 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00767 0.00235 0.01226 -0.00944 0.01433 71 4YY 0.02932 0.02185 0.00343 -0.02282 0.01116 72 4ZZ 0.03494 0.00248 0.01403 0.00340 0.00826 73 4XY 0.00175 0.02067 -0.00762 -0.03384 0.00214 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 H 1S -0.04390 0.08504 -0.01060 -0.04189 -0.00256 77 2S 0.03952 0.55577 0.04474 0.38544 -0.18812 78 7 O 1S 0.04760 -0.01111 0.00846 0.03751 -0.02780 79 2S -0.08317 0.02049 0.00822 -0.09376 0.08199 80 2PX 0.23136 -0.07052 -0.09334 0.24506 -0.22696 81 2PY -0.17454 0.07938 -0.10373 0.01570 0.00769 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S -0.70931 0.30256 -0.17163 -0.53515 0.25826 84 3PX 0.39801 -0.17085 -0.23916 0.42438 -0.73176 85 3PY -0.35320 0.32207 -0.13262 -0.20904 -0.08121 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX -0.00055 0.03314 -0.00262 0.00910 -0.04030 88 4YY 0.01098 -0.02055 0.01145 0.00311 0.01739 89 4ZZ 0.02719 -0.00908 0.01632 -0.00365 0.01399 90 4XY -0.00864 -0.00506 -0.01426 0.00792 -0.00332 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S -0.02594 -0.08472 -0.04253 -0.00434 -0.02282 94 2S 0.02429 0.16468 0.03313 0.02140 -0.03384 95 2PX 0.14028 0.11879 0.08321 0.16834 0.12626 96 2PY 0.07113 -0.32947 -0.08093 -0.09503 -0.03476 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.61585 1.42386 0.90048 0.28573 0.87083 99 3PX 0.32034 0.83885 0.02808 0.61689 -0.21487 100 3PY -0.05778 -1.13678 -0.49538 -0.04909 -0.68768 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00499 -0.01769 -0.00858 0.01792 0.00908 103 4YY 0.00167 -0.00961 -0.00241 0.00432 -0.00811 104 4ZZ -0.00362 0.01871 0.00826 -0.01170 0.01083 105 4XY 0.00834 0.02183 -0.00189 0.00965 -0.01847 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.01048 0.07082 0.03040 0.01989 0.01914 109 2S -0.00248 -0.05343 -0.01859 -0.01855 0.03062 110 2PX 0.12819 0.14554 0.03939 0.07659 -0.07468 111 2PY -0.00645 -0.26203 -0.05523 -0.03750 -0.02922 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -0.19802 -1.36584 -0.60787 -0.33175 -0.61639 114 3PX 0.34788 0.92382 0.39847 0.21625 0.39068 115 3PY -0.19566 -1.18956 -0.39267 -0.45966 -0.36363 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.00143 0.00947 0.00595 0.00147 -0.00172 118 4YY 0.00786 0.01138 0.00335 0.01488 0.00559 119 4ZZ -0.00354 -0.00774 -0.00454 -0.00994 0.00092 120 4XY -0.00126 -0.02912 -0.01114 -0.00957 -0.01000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S -0.01992 -0.03994 -0.00074 -0.02947 -0.01179 124 2S -0.35290 0.02957 0.03190 -0.04940 0.15948 125 11 H 1S -0.00512 -0.03205 -0.02220 -0.02212 -0.02076 126 2S 0.03934 -0.21593 -0.00970 -0.07139 -0.05382 127 12 H 1S -0.00512 -0.03205 -0.02220 -0.02212 -0.02076 128 2S 0.03934 -0.21593 -0.00970 -0.07139 -0.05382 129 13 H 1S -0.01317 0.03956 0.01613 -0.04276 0.03076 130 2S -0.30486 0.15738 -0.06795 -0.11224 0.05158 131 14 H 1S -0.01317 0.03956 0.01613 -0.04276 0.03076 132 2S -0.30486 0.15738 -0.06795 -0.11224 0.05158 133 15 H 1S 0.01333 0.03003 0.01613 -0.08973 0.06259 134 2S -0.05418 0.14669 -1.10983 0.43246 0.30866 135 16 H 1S -0.01895 0.02736 -0.04964 -0.05710 -0.10512 136 2S -0.79858 -0.09803 -0.73042 0.84539 0.63646 137 17 H 1S 0.00990 0.00332 0.03503 -0.01310 -0.08421 138 2S 0.22389 -0.08851 0.30435 -0.09052 0.07940 139 18 H 1S -0.04552 -0.03053 0.07707 0.04926 0.01392 140 2S -0.49627 -0.16696 0.15880 0.67708 -0.13124 141 19 H 1S 0.00990 0.00332 0.03503 -0.01310 -0.08421 142 2S 0.22389 -0.08851 0.30435 -0.09052 0.07940 51 52 53 54 55 V V V V V Eigenvalues -- 0.23352 0.31038 0.33009 0.35738 0.37647 1 1 C 1S 0.01959 0.00124 0.00000 -0.00645 0.00000 2 2S -0.00301 0.11306 0.00000 0.04662 0.00000 3 2PX 0.08849 0.23906 0.00000 0.12922 0.00000 4 2PY 0.27267 -0.02589 0.00000 -0.12507 0.00000 5 2PZ 0.00000 0.00000 -0.00922 0.00000 -0.43273 6 3S 0.17946 -0.51019 0.00000 -0.12374 0.00000 7 3PX -0.25829 -0.47693 0.00000 0.06674 0.00000 8 3PY 0.72403 -0.01869 0.00000 0.54542 0.00000 9 3PZ 0.00000 0.00000 0.01711 0.00000 0.82971 10 4XX 0.03447 -0.01036 0.00000 -0.02960 0.00000 11 4YY -0.02996 0.02516 0.00000 0.03575 0.00000 12 4ZZ 0.00511 -0.00400 0.00000 -0.00689 0.00000 13 4XY 0.00400 0.00985 0.00000 -0.00972 0.00000 14 4XZ 0.00000 0.00000 -0.00005 0.00000 0.03647 15 4YZ 0.00000 0.00000 -0.01024 0.00000 -0.04708 16 2 C 1S -0.06248 0.01498 0.00000 -0.01333 0.00000 17 2S -0.03864 0.02654 0.00000 0.19076 0.00000 18 2PX -0.05231 0.03107 0.00000 0.35665 0.00000 19 2PY -0.13178 -0.02837 0.00000 -0.11668 0.00000 20 2PZ 0.00000 0.00000 -0.37288 0.00000 -0.38922 21 3S 3.32622 0.50060 0.00000 0.42490 0.00000 22 3PX 2.79759 -0.22959 0.00000 0.22326 0.00000 23 3PY -1.14971 -0.33774 0.00000 -0.22429 0.00000 24 3PZ 0.00000 0.00000 0.36955 0.00000 0.04411 25 4XX 0.01382 0.06033 0.00000 0.01079 0.00000 26 4YY -0.00459 -0.01435 0.00000 0.02120 0.00000 27 4ZZ -0.00581 -0.01143 0.00000 -0.00664 0.00000 28 4XY 0.04665 0.00904 0.00000 -0.02208 0.00000 29 4XZ 0.00000 0.00000 -0.01374 0.00000 -0.02552 30 4YZ 0.00000 0.00000 0.02429 0.00000 -0.00265 31 3 C 1S 0.08105 -0.01513 0.00000 0.04135 0.00000 32 2S -0.11078 0.13590 0.00000 -0.00974 0.00000 33 2PX 0.15808 -0.09608 0.00000 -0.34495 0.00000 34 2PY -0.27915 0.05966 0.00000 -0.20202 0.00000 35 2PZ 0.00000 0.00000 -0.42970 0.00000 -0.46308 36 3S -3.16788 -0.45067 0.00000 -0.41706 0.00000 37 3PX 2.11018 0.50054 0.00000 1.07395 0.00000 38 3PY -2.36635 -0.07321 0.00000 -0.04877 0.00000 39 3PZ 0.00000 0.00000 0.11335 0.00000 0.68981 40 4XX -0.01839 -0.02971 0.00000 0.03152 0.00000 41 4YY 0.01276 0.03095 0.00000 0.03430 0.00000 42 4ZZ -0.00176 0.00520 0.00000 -0.03109 0.00000 43 4XY 0.00489 -0.02408 0.00000 -0.02210 0.00000 44 4XZ 0.00000 0.00000 0.00171 0.00000 0.01423 45 4YZ 0.00000 0.00000 -0.02051 0.00000 -0.03512 46 4 C 1S -0.01104 -0.03207 0.00000 -0.02865 0.00000 47 2S -0.12913 0.53035 0.00000 0.01188 0.00000 48 2PX -0.08207 0.45593 0.00000 -0.42719 0.00000 49 2PY 0.00458 0.24677 0.00000 0.48688 0.00000 50 2PZ 0.00000 0.00000 -0.72930 0.00000 0.23099 51 3S 0.47580 -1.00665 0.00000 -0.32721 0.00000 52 3PX -1.23721 -1.00615 0.00000 0.45791 0.00000 53 3PY 1.95511 0.02533 0.00000 -0.49428 0.00000 54 3PZ 0.00000 0.00000 0.99898 0.00000 -0.54038 55 4XX -0.03126 -0.00815 0.00000 -0.03364 0.00000 56 4YY 0.02856 -0.00335 0.00000 -0.03086 0.00000 57 4ZZ -0.00614 0.02521 0.00000 0.02249 0.00000 58 4XY 0.00370 0.02575 0.00000 -0.06628 0.00000 59 4XZ 0.00000 0.00000 0.00280 0.00000 0.01620 60 4YZ 0.00000 0.00000 0.00904 0.00000 -0.00379 61 5 O 1S 0.04178 0.01425 0.00000 0.01759 0.00000 62 2S -0.06102 -0.06534 0.00000 -0.05797 0.00000 63 2PX 0.18644 0.04793 0.00000 0.01952 0.00000 64 2PY -0.00822 0.08588 0.00000 0.08941 0.00000 65 2PZ 0.00000 0.00000 -0.16353 0.00000 0.06448 66 3S -1.07164 0.09482 0.00000 0.14455 0.00000 67 3PX 0.23263 0.12835 0.00000 -0.08047 0.00000 68 3PY 0.53297 0.02189 0.00000 0.03897 0.00000 69 3PZ 0.00000 0.00000 -0.06415 0.00000 0.04778 70 4XX 0.03928 -0.03703 0.00000 -0.03262 0.00000 71 4YY -0.04263 0.06371 0.00000 0.07082 0.00000 72 4ZZ 0.01769 -0.03460 0.00000 -0.02034 0.00000 73 4XY 0.00382 -0.01063 0.00000 0.05990 0.00000 74 4XZ 0.00000 0.00000 -0.00386 0.00000 -0.01464 75 4YZ 0.00000 0.00000 0.03015 0.00000 -0.01002 76 6 H 1S 0.04285 -0.03091 0.00000 0.08109 0.00000 77 2S -0.37837 0.21544 0.00000 0.08064 0.00000 78 7 O 1S -0.02939 -0.00638 0.00000 -0.00811 0.00000 79 2S -0.01429 -0.20349 0.00000 0.03466 0.00000 80 2PX -0.01408 -0.07978 0.00000 0.00808 0.00000 81 2PY 0.00902 -0.14783 0.00000 0.14576 0.00000 82 2PZ 0.00000 0.00000 -0.16575 0.00000 0.13130 83 3S 1.05297 1.38546 0.00000 -0.32541 0.00000 84 3PX -0.44895 0.16076 0.00000 -0.14631 0.00000 85 3PY 0.14003 0.32392 0.00000 0.11607 0.00000 86 3PZ 0.00000 0.00000 -0.15065 0.00000 0.10199 87 4XX -0.00109 0.05188 0.00000 -0.06078 0.00000 88 4YY -0.02998 -0.04301 0.00000 -0.00392 0.00000 89 4ZZ -0.02548 -0.12769 0.00000 0.04038 0.00000 90 4XY -0.00018 -0.02357 0.00000 0.06605 0.00000 91 4XZ 0.00000 0.00000 0.03544 0.00000 -0.03304 92 4YZ 0.00000 0.00000 -0.02480 0.00000 0.00735 93 8 C 1S 0.00479 -0.00916 0.00000 0.00068 0.00000 94 2S -0.00563 0.23884 0.00000 -0.02780 0.00000 95 2PX -0.06181 -0.55974 0.00000 -0.03895 0.00000 96 2PY 0.04196 -0.13061 0.00000 0.22870 0.00000 97 2PZ 0.00000 0.00000 -0.14066 0.00000 0.21726 98 3S -0.06149 -0.95154 0.00000 0.16024 0.00000 99 3PX -0.13415 0.71513 0.00000 0.07565 0.00000 100 3PY -0.09522 0.53134 0.00000 -0.70491 0.00000 101 3PZ 0.00000 0.00000 0.52807 0.00000 -0.58399 102 4XX 0.00472 -0.06332 0.00000 0.03551 0.00000 103 4YY -0.00480 0.01383 0.00000 -0.02873 0.00000 104 4ZZ 0.00362 0.01997 0.00000 0.01302 0.00000 105 4XY 0.00517 0.02819 0.00000 -0.01031 0.00000 106 4XZ 0.00000 0.00000 -0.01249 0.00000 0.00519 107 4YZ 0.00000 0.00000 -0.03160 0.00000 0.05848 108 9 C 1S -0.00505 -0.01002 0.00000 -0.00468 0.00000 109 2S 0.00460 -0.10250 0.00000 0.10106 0.00000 110 2PX -0.04747 0.25610 0.00000 -0.21017 0.00000 111 2PY -0.02985 -0.08444 0.00000 -0.15717 0.00000 112 2PZ 0.00000 0.00000 0.00919 0.00000 0.18729 113 3S 0.01990 0.40951 0.00000 -0.48215 0.00000 114 3PX -0.01978 -0.57640 0.00000 0.45798 0.00000 115 3PY 0.14769 0.34629 0.00000 0.16030 0.00000 116 3PZ 0.00000 0.00000 -0.10324 0.00000 -0.23970 117 4XX -0.00951 0.01174 0.00000 -0.03473 0.00000 118 4YY -0.00418 -0.03223 0.00000 0.00183 0.00000 119 4ZZ 0.00865 0.00047 0.00000 0.03882 0.00000 120 4XY 0.00514 0.01860 0.00000 0.00984 0.00000 121 4XZ 0.00000 0.00000 -0.00628 0.00000 0.00272 122 4YZ 0.00000 0.00000 0.01465 0.00000 -0.04598 123 10 H 1S -0.01564 0.06104 0.00000 -0.10934 0.00000 124 2S 0.03877 -0.14738 0.00000 -0.00042 0.00000 125 11 H 1S 0.02850 0.03820 -0.05420 0.07284 0.17175 126 2S 0.00830 0.05908 0.04540 -0.01147 -0.02726 127 12 H 1S 0.02850 0.03820 0.05420 0.07284 -0.17175 128 2S 0.00830 0.05908 -0.04540 -0.01147 0.02726 129 13 H 1S 0.01800 0.02253 0.14748 0.00451 -0.22485 130 2S 0.09545 -0.00405 0.19808 0.14670 -0.13075 131 14 H 1S 0.01800 0.02253 -0.14748 0.00451 0.22485 132 2S 0.09545 -0.00405 -0.19808 0.14670 0.13075 133 15 H 1S 0.07821 0.11297 0.00000 0.08003 0.00000 134 2S -1.21211 -0.02389 0.00000 -0.21063 0.00000 135 16 H 1S -0.03152 -0.05712 0.00000 -0.00283 0.00000 136 2S 0.13708 0.23813 0.00000 0.10612 0.00000 137 17 H 1S 0.02293 -0.05783 0.03903 -0.02107 0.22126 138 2S -0.15649 0.02965 0.04237 0.00201 0.12440 139 18 H 1S -0.08567 0.07133 0.00000 0.20257 0.00000 140 2S 0.93089 0.03091 0.00000 0.29827 0.00000 141 19 H 1S 0.02293 -0.05783 -0.03903 -0.02107 -0.22126 142 2S -0.15649 0.02965 -0.04237 0.00201 -0.12440 56 57 58 59 60 V V V V V Eigenvalues -- 0.37832 0.39256 0.39532 0.39871 0.42234 1 1 C 1S -0.00135 -0.00592 0.00000 0.00588 -0.00241 2 2S 0.01933 0.14443 0.00000 -0.10417 0.03831 3 2PX 0.06247 0.40456 0.00000 -0.26144 0.02923 4 2PY -0.10586 -0.08703 0.00000 -0.09631 0.04720 5 2PZ 0.00000 0.00000 -0.31709 0.00000 0.00000 6 3S -0.09278 -0.27129 0.00000 0.14426 -0.22549 7 3PX -0.08621 -0.54575 0.00000 0.25451 -0.13872 8 3PY 0.02790 0.02150 0.00000 -0.06323 -0.22909 9 3PZ 0.00000 0.00000 0.64079 0.00000 0.00000 10 4XX -0.01913 -0.01571 0.00000 -0.00429 -0.00079 11 4YY 0.03432 0.05136 0.00000 0.00774 -0.01270 12 4ZZ -0.01398 -0.02425 0.00000 -0.00638 0.00995 13 4XY 0.01665 0.01938 0.00000 0.01442 -0.00818 14 4XZ 0.00000 0.00000 0.02761 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.03176 0.00000 0.00000 16 2 C 1S 0.01428 0.02879 0.00000 -0.00464 0.00649 17 2S -0.12640 0.13471 0.00000 -0.32726 0.14211 18 2PX -0.10658 0.04677 0.00000 -0.28339 0.11706 19 2PY 0.02877 -0.02160 0.00000 0.04885 0.05592 20 2PZ 0.00000 0.00000 -0.10060 0.00000 0.00000 21 3S 0.16979 0.06065 0.00000 -0.23716 -0.10356 22 3PX -0.18345 -0.35083 0.00000 -0.18404 -0.41009 23 3PY 0.18401 0.24446 0.00000 0.30399 -0.13335 24 3PZ 0.00000 0.00000 -0.14946 0.00000 0.00000 25 4XX 0.02607 0.08758 0.00000 -0.04064 0.01979 26 4YY -0.02177 0.00250 0.00000 -0.05846 0.01453 27 4ZZ -0.00805 -0.03001 0.00000 0.02611 -0.00350 28 4XY -0.02760 0.00856 0.00000 -0.03270 0.01816 29 4XZ 0.00000 0.00000 -0.01102 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01289 0.00000 0.00000 31 3 C 1S -0.00725 0.02609 0.00000 -0.04558 0.00449 32 2S -0.22965 0.16625 0.00000 -0.41351 0.24180 33 2PX -0.38166 -0.37224 0.00000 -0.06794 0.19685 34 2PY -0.04953 -0.04205 0.00000 -0.02350 0.20313 35 2PZ 0.00000 0.00000 -0.13536 0.00000 0.00000 36 3S 0.80161 -0.18059 0.00000 0.95633 0.14641 37 3PX 0.37277 0.05268 0.00000 -0.38783 -0.03313 38 3PY 0.05898 -0.13303 0.00000 0.43822 -0.18302 39 3PZ 0.00000 0.00000 0.36371 0.00000 0.00000 40 4XX -0.03529 0.02907 0.00000 -0.08089 0.05307 41 4YY -0.02003 0.04837 0.00000 -0.08580 0.01551 42 4ZZ 0.00338 -0.02499 0.00000 0.04716 -0.01103 43 4XY 0.02040 -0.00156 0.00000 -0.00203 -0.00826 44 4XZ 0.00000 0.00000 0.00530 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.01628 0.00000 0.00000 46 4 C 1S -0.01103 -0.02111 0.00000 0.01637 -0.00267 47 2S -0.53484 -0.05856 0.00000 -0.56851 0.18887 48 2PX -0.14943 -0.01391 0.00000 0.20023 0.07063 49 2PY -0.28177 -0.63721 0.00000 0.00391 -0.21165 50 2PZ 0.00000 0.00000 0.33493 0.00000 0.00000 51 3S 0.95284 0.42852 0.00000 0.81460 -0.38100 52 3PX 0.51736 -0.38476 0.00000 0.22562 -0.13775 53 3PY 0.70758 0.98770 0.00000 -0.44736 0.98269 54 3PZ 0.00000 0.00000 -0.58016 0.00000 0.00000 55 4XX -0.08238 -0.06100 0.00000 -0.04506 -0.04198 56 4YY -0.00370 0.02827 0.00000 0.00741 0.05073 57 4ZZ 0.00954 0.01098 0.00000 -0.00754 -0.00071 58 4XY -0.05082 -0.01308 0.00000 -0.03670 0.09511 59 4XZ 0.00000 0.00000 0.00157 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.01007 0.00000 0.00000 61 5 O 1S -0.00163 -0.00118 0.00000 0.00542 0.00303 62 2S 0.02763 0.03794 0.00000 -0.03988 0.00695 63 2PX 0.08153 -0.00669 0.00000 0.03924 -0.07898 64 2PY -0.00240 -0.18042 0.00000 -0.19438 -0.08386 65 2PZ 0.00000 0.00000 0.06331 0.00000 0.00000 66 3S -0.42069 -0.51469 0.00000 -0.02084 -0.45350 67 3PX 0.00985 0.04574 0.00000 -0.13620 0.06940 68 3PY 0.15465 0.08218 0.00000 0.04705 0.21192 69 3PZ 0.00000 0.00000 0.04265 0.00000 0.00000 70 4XX 0.02678 0.03830 0.00000 0.01051 -0.01999 71 4YY -0.07495 -0.08904 0.00000 -0.05010 -0.02653 72 4ZZ 0.04965 0.04278 0.00000 0.00820 0.02543 73 4XY -0.00163 0.00349 0.00000 0.02549 -0.05127 74 4XZ 0.00000 0.00000 0.00109 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.01829 0.00000 0.00000 76 6 H 1S -0.03161 0.10262 0.00000 0.12524 -0.17462 77 2S -0.37914 -0.10195 0.00000 0.19038 0.19981 78 7 O 1S 0.00171 0.01002 0.00000 0.01838 -0.00176 79 2S -0.01804 0.01720 0.00000 -0.02768 0.10497 80 2PX -0.06638 0.17516 0.00000 -0.01453 0.13378 81 2PY -0.09108 0.05806 0.00000 0.10882 -0.37177 82 2PZ 0.00000 0.00000 -0.06680 0.00000 0.00000 83 3S 0.22277 -0.06502 0.00000 -0.47899 0.05668 84 3PX 0.33154 -0.23743 0.00000 0.15511 -0.48801 85 3PY -0.13253 -0.10936 0.00000 -0.03818 0.20623 86 3PZ 0.00000 0.00000 0.10229 0.00000 0.00000 87 4XX 0.06652 0.03229 0.00000 -0.01125 0.07673 88 4YY -0.03288 -0.02043 0.00000 -0.01598 0.04854 89 4ZZ -0.00783 0.02659 0.00000 0.03419 0.02002 90 4XY 0.07649 -0.06129 0.00000 0.03132 -0.01666 91 4XZ 0.00000 0.00000 0.00189 0.00000 0.00000 92 4YZ 0.00000 0.00000 -0.00985 0.00000 0.00000 93 8 C 1S 0.00592 0.00136 0.00000 -0.02674 -0.01319 94 2S 0.17442 -0.10438 0.00000 0.06993 0.03550 95 2PX -0.33061 0.26384 0.00000 -0.10405 -0.10981 96 2PY -0.43525 0.24601 0.00000 0.27922 0.17418 97 2PZ 0.00000 0.00000 -0.16423 0.00000 0.00000 98 3S -0.26933 0.12224 0.00000 -0.22732 0.27027 99 3PX 0.71877 -0.45515 0.00000 0.22527 -0.16433 100 3PY 0.93218 -0.39338 0.00000 -0.61545 -0.76780 101 3PZ 0.00000 0.00000 0.13227 0.00000 0.00000 102 4XX 0.03966 -0.00020 0.00000 -0.00415 0.02123 103 4YY 0.02746 -0.01348 0.00000 -0.05666 -0.01305 104 4ZZ -0.05158 0.01821 0.00000 0.04526 0.00922 105 4XY -0.04562 0.04711 0.00000 0.04942 -0.00383 106 4XZ 0.00000 0.00000 0.02631 0.00000 0.00000 107 4YZ 0.00000 0.00000 -0.06914 0.00000 0.00000 108 9 C 1S 0.00177 0.00161 0.00000 0.00382 -0.00114 109 2S 0.04457 -0.06672 0.00000 -0.07454 0.02827 110 2PX -0.20974 0.17569 0.00000 0.15394 -0.40457 111 2PY 0.14966 -0.10527 0.00000 -0.49667 -0.36135 112 2PZ 0.00000 0.00000 -0.54673 0.00000 0.00000 113 3S 0.15967 0.02315 0.00000 -0.26117 -0.37995 114 3PX 0.20707 -0.24594 0.00000 -0.04550 0.98748 115 3PY -0.26760 0.19207 0.00000 0.70853 0.73331 116 3PZ 0.00000 0.00000 1.04742 0.00000 0.00000 117 4XX -0.01284 0.00356 0.00000 -0.03023 -0.08633 118 4YY 0.02894 -0.01060 0.00000 -0.01947 -0.01163 119 4ZZ 0.00319 -0.00864 0.00000 0.03476 0.08047 120 4XY -0.03325 0.02121 0.00000 0.02851 -0.01832 121 4XZ 0.00000 0.00000 0.01474 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.08937 0.00000 0.00000 123 10 H 1S -0.20160 0.11950 0.00000 -0.02219 -0.32594 124 2S -0.02082 0.04621 0.00000 -0.06341 -0.17989 125 11 H 1S 0.03017 -0.01051 -0.33875 0.11151 0.20165 126 2S -0.01638 0.00299 -0.11485 0.05694 0.09879 127 12 H 1S 0.03017 -0.01051 0.33875 0.11151 0.20165 128 2S -0.01638 0.00299 0.11485 0.05694 0.09879 129 13 H 1S -0.19938 0.07521 0.22465 0.00302 -0.04360 130 2S -0.03654 -0.00762 -0.11209 0.03559 0.10999 131 14 H 1S -0.19938 0.07521 -0.22465 0.00302 -0.04360 132 2S -0.03654 -0.00762 0.11209 0.03559 0.10999 133 15 H 1S -0.00145 0.25798 0.00000 -0.24270 0.06710 134 2S -0.05903 -0.01368 0.00000 0.19651 0.04134 135 16 H 1S -0.12259 -0.08998 0.00000 -0.18680 0.07319 136 2S -0.13802 -0.14678 0.00000 -0.12909 0.07186 137 17 H 1S -0.06089 -0.10735 0.14892 -0.02263 0.01908 138 2S 0.05361 0.03942 0.09344 0.03571 -0.00374 139 18 H 1S 0.10696 0.14671 0.00000 0.01958 -0.07428 140 2S -0.10543 -0.09555 0.00000 -0.17861 -0.07895 141 19 H 1S -0.06089 -0.10735 -0.14892 -0.02263 0.01908 142 2S 0.05361 0.03942 -0.09344 0.03571 -0.00374 61 62 63 64 65 V V V V V Eigenvalues -- 0.43521 0.46886 0.47793 0.49252 0.51923 1 1 C 1S 0.01824 0.00000 0.00330 0.00000 0.00363 2 2S -0.19584 0.00000 -0.03395 0.00000 -0.01433 3 2PX -0.51980 0.00000 -0.07798 0.00000 -0.04164 4 2PY -0.50377 0.00000 0.01936 0.00000 -0.04162 5 2PZ 0.00000 0.41066 0.00000 -0.36644 0.00000 6 3S 0.07743 0.00000 0.07792 0.00000 -0.08616 7 3PX 0.53786 0.00000 0.24123 0.00000 0.05425 8 3PY 1.03415 0.00000 0.04704 0.00000 0.11678 9 3PZ 0.00000 -1.01738 0.00000 0.90066 0.00000 10 4XX -0.01853 0.00000 0.00466 0.00000 -0.00591 11 4YY 0.03860 0.00000 -0.01456 0.00000 -0.00439 12 4ZZ -0.03093 0.00000 0.00702 0.00000 0.00481 13 4XY -0.00483 0.00000 -0.00257 0.00000 -0.00866 14 4XZ 0.00000 -0.02350 0.00000 0.05140 0.00000 15 4YZ 0.00000 0.02795 0.00000 -0.05290 0.00000 16 2 C 1S -0.08242 0.00000 -0.01313 0.00000 -0.00659 17 2S 0.00941 0.00000 0.15238 0.00000 0.23176 18 2PX 0.15689 0.00000 0.07818 0.00000 0.10419 19 2PY -0.25717 0.00000 -0.09285 0.00000 0.10081 20 2PZ 0.00000 -0.88005 0.00000 -0.18338 0.00000 21 3S 0.74680 0.00000 -0.11328 0.00000 0.11260 22 3PX 0.37859 0.00000 0.14280 0.00000 0.06290 23 3PY -0.06472 0.00000 -0.01046 0.00000 -0.31458 24 3PZ 0.00000 1.51965 0.00000 0.17446 0.00000 25 4XX -0.10056 0.00000 -0.02321 0.00000 0.01849 26 4YY -0.08211 0.00000 0.02385 0.00000 0.02563 27 4ZZ 0.07858 0.00000 0.00202 0.00000 -0.00059 28 4XY -0.02315 0.00000 0.00155 0.00000 -0.00991 29 4XZ 0.00000 0.00291 0.00000 0.01125 0.00000 30 4YZ 0.00000 0.03362 0.00000 -0.02634 0.00000 31 3 C 1S 0.04703 0.00000 0.01623 0.00000 0.01095 32 2S -0.08361 0.00000 0.17736 0.00000 0.26396 33 2PX 0.29426 0.00000 0.12609 0.00000 0.10880 34 2PY -0.08695 0.00000 -0.03669 0.00000 0.16456 35 2PZ 0.00000 0.33867 0.00000 0.64577 0.00000 36 3S -0.27979 0.00000 0.34124 0.00000 0.03245 37 3PX 0.76120 0.00000 0.40342 0.00000 0.44283 38 3PY -0.39065 0.00000 0.18842 0.00000 -0.47541 39 3PZ 0.00000 -0.76597 0.00000 -0.91159 0.00000 40 4XX 0.05854 0.00000 0.05332 0.00000 0.03089 41 4YY 0.01733 0.00000 0.05053 0.00000 0.02331 42 4ZZ -0.03277 0.00000 -0.03542 0.00000 -0.00954 43 4XY -0.03798 0.00000 0.01981 0.00000 0.00284 44 4XZ 0.00000 0.04252 0.00000 0.00031 0.00000 45 4YZ 0.00000 0.01991 0.00000 0.00676 0.00000 46 4 C 1S 0.00318 0.00000 0.01710 0.00000 0.03985 47 2S 0.27425 0.00000 0.02023 0.00000 -0.34170 48 2PX 0.04505 0.00000 -0.33684 0.00000 -0.33294 49 2PY -0.09588 0.00000 -0.00876 0.00000 -0.00220 50 2PZ 0.00000 0.16515 0.00000 -0.03150 0.00000 51 3S -0.86958 0.00000 -0.53292 0.00000 1.14921 52 3PX -0.32381 0.00000 0.97172 0.00000 0.89762 53 3PY 1.21953 0.00000 0.42202 0.00000 1.26055 54 3PZ 0.00000 -0.07826 0.00000 0.27903 0.00000 55 4XX -0.00031 0.00000 0.06406 0.00000 0.00775 56 4YY 0.03001 0.00000 -0.02959 0.00000 0.13107 57 4ZZ 0.00044 0.00000 -0.01531 0.00000 -0.04695 58 4XY 0.03758 0.00000 -0.02840 0.00000 -0.00185 59 4XZ 0.00000 -0.02557 0.00000 -0.00789 0.00000 60 4YZ 0.00000 0.00022 0.00000 0.01176 0.00000 61 5 O 1S 0.01440 0.00000 0.00023 0.00000 0.01230 62 2S -0.07459 0.00000 -0.08221 0.00000 0.05807 63 2PX 0.04076 0.00000 -0.17859 0.00000 0.28574 64 2PY 0.01158 0.00000 0.16943 0.00000 -0.29156 65 2PZ 0.00000 -0.05813 0.00000 -0.07261 0.00000 66 3S -0.34682 0.00000 0.15198 0.00000 -1.13984 67 3PX 0.09917 0.00000 0.00689 0.00000 -0.21074 68 3PY 0.19330 0.00000 -0.12951 0.00000 0.86928 69 3PZ 0.00000 0.07102 0.00000 0.01597 0.00000 70 4XX 0.00299 0.00000 0.02208 0.00000 -0.08474 71 4YY -0.03166 0.00000 -0.03394 0.00000 -0.05919 72 4ZZ -0.00899 0.00000 -0.03460 0.00000 0.11085 73 4XY -0.01279 0.00000 -0.00206 0.00000 -0.03753 74 4XZ 0.00000 -0.01669 0.00000 0.02408 0.00000 75 4YZ 0.00000 -0.00765 0.00000 -0.00232 0.00000 76 6 H 1S -0.03112 0.00000 0.15501 0.00000 -0.56165 77 2S -0.14964 0.00000 -0.48207 0.00000 0.49229 78 7 O 1S -0.01466 0.00000 0.00121 0.00000 -0.01218 79 2S 0.03720 0.00000 -0.08985 0.00000 -0.03959 80 2PX 0.02911 0.00000 -0.22770 0.00000 -0.26536 81 2PY -0.08661 0.00000 -0.00794 0.00000 0.13431 82 2PZ 0.00000 0.16640 0.00000 -0.14799 0.00000 83 3S 0.58232 0.00000 0.05041 0.00000 0.25076 84 3PX -0.36085 0.00000 0.06895 0.00000 0.19208 85 3PY 0.06247 0.00000 -0.18843 0.00000 -0.14155 86 3PZ 0.00000 -0.09068 0.00000 -0.08132 0.00000 87 4XX 0.03884 0.00000 -0.03525 0.00000 -0.04470 88 4YY 0.01305 0.00000 -0.03124 0.00000 -0.04419 89 4ZZ -0.02794 0.00000 -0.01937 0.00000 -0.00732 90 4XY -0.03939 0.00000 0.01850 0.00000 0.07931 91 4XZ 0.00000 0.00944 0.00000 0.02800 0.00000 92 4YZ 0.00000 0.01051 0.00000 0.01961 0.00000 93 8 C 1S 0.00853 0.00000 -0.04795 0.00000 -0.01056 94 2S -0.03026 0.00000 0.12475 0.00000 0.14921 95 2PX 0.00815 0.00000 0.18853 0.00000 -0.29717 96 2PY -0.02361 0.00000 -0.48695 0.00000 0.25325 97 2PZ 0.00000 0.08183 0.00000 -0.36487 0.00000 98 3S 0.11517 0.00000 -0.53501 0.00000 -0.04489 99 3PX -0.13327 0.00000 -0.33609 0.00000 1.25798 100 3PY -0.02270 0.00000 1.12736 0.00000 -0.66245 101 3PZ 0.00000 -0.26298 0.00000 1.19024 0.00000 102 4XX -0.00637 0.00000 -0.02206 0.00000 0.03088 103 4YY 0.01517 0.00000 -0.06410 0.00000 -0.01311 104 4ZZ -0.00077 0.00000 0.01192 0.00000 0.00193 105 4XY 0.00018 0.00000 0.05155 0.00000 -0.02766 106 4XZ 0.00000 0.00226 0.00000 -0.03151 0.00000 107 4YZ 0.00000 0.00435 0.00000 -0.04130 0.00000 108 9 C 1S -0.00190 0.00000 0.03028 0.00000 -0.00019 109 2S -0.00276 0.00000 -0.28010 0.00000 0.04634 110 2PX -0.01085 0.00000 0.49232 0.00000 0.24845 111 2PY 0.10041 0.00000 -0.55754 0.00000 0.07865 112 2PZ 0.00000 -0.13727 0.00000 0.37822 0.00000 113 3S 0.03554 0.00000 0.69678 0.00000 -0.75308 114 3PX -0.02511 0.00000 -0.91788 0.00000 -0.27584 115 3PY -0.11684 0.00000 0.96881 0.00000 -0.75380 116 3PZ 0.00000 0.32852 0.00000 -1.08305 0.00000 117 4XX 0.00354 0.00000 -0.00418 0.00000 0.01375 118 4YY -0.00519 0.00000 0.02195 0.00000 0.00698 119 4ZZ -0.00578 0.00000 -0.01859 0.00000 -0.02449 120 4XY 0.00018 0.00000 -0.03319 0.00000 0.05089 121 4XZ 0.00000 0.01235 0.00000 -0.04238 0.00000 122 4YZ 0.00000 0.00959 0.00000 -0.02006 0.00000 123 10 H 1S 0.02965 0.00000 0.01611 0.00000 0.08774 124 2S 0.02228 0.00000 0.17466 0.00000 0.16146 125 11 H 1S -0.01464 -0.03450 0.09409 0.07974 -0.08998 126 2S -0.01283 -0.08258 0.13492 0.32503 -0.14141 127 12 H 1S -0.01464 0.03450 0.09409 -0.07974 -0.08998 128 2S -0.01283 0.08258 0.13492 -0.32503 -0.14141 129 13 H 1S 0.05220 -0.01923 -0.17507 0.12949 -0.10501 130 2S 0.00674 -0.09675 -0.26850 0.39089 0.14997 131 14 H 1S 0.05220 0.01923 -0.17507 -0.12949 -0.10501 132 2S 0.00674 0.09675 -0.26850 -0.39089 0.14997 133 15 H 1S 0.16407 0.00000 0.12620 0.00000 0.03679 134 2S -0.19772 0.00000 -0.03523 0.00000 -0.22255 135 16 H 1S -0.39534 0.00000 0.07379 0.00000 0.05324 136 2S 0.04831 0.00000 0.01401 0.00000 0.10549 137 17 H 1S -0.04547 -0.05808 0.04769 0.26622 0.03681 138 2S -0.04462 -0.17231 0.01966 0.17175 -0.00451 139 18 H 1S 0.28287 0.00000 -0.00990 0.00000 -0.00101 140 2S 0.33071 0.00000 0.09985 0.00000 0.07864 141 19 H 1S -0.04547 0.05808 0.04769 -0.26622 0.03681 142 2S -0.04462 0.17231 0.01966 -0.17175 -0.00451 66 67 68 69 70 V V V V V Eigenvalues -- 0.56086 0.56541 0.60145 0.61943 0.66792 1 1 C 1S 0.00000 -0.00366 0.04979 -0.00826 0.00000 2 2S 0.00000 -0.00288 -0.12084 -0.00085 0.00000 3 2PX 0.00000 0.48271 -0.27988 -0.02665 0.00000 4 2PY 0.00000 -0.65209 -0.21086 0.11083 0.00000 5 2PZ 0.21019 0.00000 0.00000 0.00000 0.06320 6 3S 0.00000 0.59422 1.00500 -0.29497 0.00000 7 3PX 0.00000 -1.04440 1.37961 -0.20674 0.00000 8 3PY 0.00000 2.23896 0.89675 -0.34540 0.00000 9 3PZ -0.61553 0.00000 0.00000 0.00000 -0.03877 10 4XX 0.00000 0.07660 0.05732 -0.04113 0.00000 11 4YY 0.00000 0.02237 0.01189 0.01296 0.00000 12 4ZZ 0.00000 -0.09230 -0.02539 0.00762 0.00000 13 4XY 0.00000 -0.07468 0.03960 -0.00457 0.00000 14 4XZ -0.03944 0.00000 0.00000 0.00000 0.03334 15 4YZ 0.03763 0.00000 0.00000 0.00000 -0.01484 16 2 C 1S 0.00000 -0.00493 0.02952 0.00047 0.00000 17 2S 0.00000 0.14015 0.56500 -0.17818 0.00000 18 2PX 0.00000 -0.12882 -0.72892 0.17191 0.00000 19 2PY 0.00000 0.37234 -0.24303 0.11153 0.00000 20 2PZ -0.09593 0.00000 0.00000 0.00000 0.00800 21 3S 0.00000 -0.43825 -0.77721 1.34839 0.00000 22 3PX 0.00000 1.44763 2.31035 -0.19646 0.00000 23 3PY 0.00000 -1.37353 0.54354 -0.24505 0.00000 24 3PZ 0.13190 0.00000 0.00000 0.00000 0.05189 25 4XX 0.00000 -0.00857 0.04448 0.03406 0.00000 26 4YY 0.00000 0.07774 0.12116 -0.02980 0.00000 27 4ZZ 0.00000 -0.01000 -0.04557 -0.00628 0.00000 28 4XY 0.00000 0.05218 -0.09691 -0.02306 0.00000 29 4XZ -0.00487 0.00000 0.00000 0.00000 -0.01597 30 4YZ 0.01092 0.00000 0.00000 0.00000 0.00579 31 3 C 1S 0.00000 -0.00307 -0.01315 0.01225 0.00000 32 2S 0.00000 -0.05331 0.44053 -0.22104 0.00000 33 2PX 0.00000 0.30423 -0.33327 -0.22901 0.00000 34 2PY 0.00000 -0.01244 0.29647 0.20053 0.00000 35 2PZ -0.38827 0.00000 0.00000 0.00000 0.10947 36 3S 0.00000 -2.13675 -1.41999 -0.40462 0.00000 37 3PX 0.00000 -1.00777 0.79516 0.60973 0.00000 38 3PY 0.00000 -0.56976 -1.29199 -1.29353 0.00000 39 3PZ 0.71797 0.00000 0.00000 0.00000 -0.33291 40 4XX 0.00000 -0.06918 0.01500 -0.03164 0.00000 41 4YY 0.00000 -0.03062 -0.00706 -0.03317 0.00000 42 4ZZ 0.00000 0.03622 0.01951 0.00531 0.00000 43 4XY 0.00000 0.00817 0.05989 -0.01790 0.00000 44 4XZ -0.00228 0.00000 0.00000 0.00000 0.02117 45 4YZ -0.01752 0.00000 0.00000 0.00000 0.01247 46 4 C 1S 0.00000 -0.00046 0.00757 -0.00039 0.00000 47 2S 0.00000 -0.16107 0.09938 -0.00204 0.00000 48 2PX 0.00000 0.02299 0.11191 -0.00955 0.00000 49 2PY 0.00000 0.09889 -0.01031 0.12016 0.00000 50 2PZ 0.40677 0.00000 0.00000 0.00000 -0.20842 51 3S 0.00000 1.51499 -0.16595 0.05081 0.00000 52 3PX 0.00000 -0.65688 -0.39485 -1.31367 0.00000 53 3PY 0.00000 -1.04376 0.24053 0.57206 0.00000 54 3PZ -0.83856 0.00000 0.00000 0.00000 0.59303 55 4XX 0.00000 0.04032 0.03644 -0.04922 0.00000 56 4YY 0.00000 0.00059 -0.01480 0.02692 0.00000 57 4ZZ 0.00000 -0.01780 -0.00755 0.01312 0.00000 58 4XY 0.00000 0.02403 0.01627 0.04816 0.00000 59 4XZ 0.00914 0.00000 0.00000 0.00000 -0.01715 60 4YZ 0.03261 0.00000 0.00000 0.00000 -0.01121 61 5 O 1S 0.00000 -0.00754 -0.00135 -0.00290 0.00000 62 2S 0.00000 0.05805 -0.08272 0.04847 0.00000 63 2PX 0.00000 0.00626 0.08441 0.27964 0.00000 64 2PY 0.00000 0.00620 -0.01276 -0.04688 0.00000 65 2PZ 0.17229 0.00000 0.00000 0.00000 0.28670 66 3S 0.00000 0.20336 0.10217 -0.33822 0.00000 67 3PX 0.00000 0.07052 -0.04149 0.09274 0.00000 68 3PY 0.00000 -0.05154 -0.00396 0.35477 0.00000 69 3PZ -0.04222 0.00000 0.00000 0.00000 -0.43497 70 4XX 0.00000 0.00490 -0.01513 -0.07817 0.00000 71 4YY 0.00000 0.02470 -0.02825 0.02247 0.00000 72 4ZZ 0.00000 0.00531 -0.03363 0.05544 0.00000 73 4XY 0.00000 -0.01896 -0.02149 -0.06000 0.00000 74 4XZ -0.00654 0.00000 0.00000 0.00000 -0.03121 75 4YZ -0.02714 0.00000 0.00000 0.00000 -0.00536 76 6 H 1S 0.00000 -0.06728 -0.02079 -0.51512 0.00000 77 2S 0.00000 0.06683 0.00015 0.23802 0.00000 78 7 O 1S 0.00000 0.00407 0.00190 -0.01440 0.00000 79 2S 0.00000 0.03760 -0.02170 0.22454 0.00000 80 2PX 0.00000 -0.04659 0.09659 0.16113 0.00000 81 2PY 0.00000 -0.01287 0.02743 0.06532 0.00000 82 2PZ -0.15977 0.00000 0.00000 0.00000 0.06923 83 3S 0.00000 -0.36975 0.16658 0.21594 0.00000 84 3PX 0.00000 0.26250 -0.11999 -0.44898 0.00000 85 3PY 0.00000 0.02714 -0.02728 0.06012 0.00000 86 3PZ 0.06546 0.00000 0.00000 0.00000 -0.24221 87 4XX 0.00000 -0.01662 0.00519 0.10933 0.00000 88 4YY 0.00000 0.01368 0.00693 0.03525 0.00000 89 4ZZ 0.00000 0.03175 -0.02219 0.03460 0.00000 90 4XY 0.00000 0.00639 -0.00656 -0.01337 0.00000 91 4XZ -0.00904 0.00000 0.00000 0.00000 -0.06913 92 4YZ -0.00500 0.00000 0.00000 0.00000 -0.04761 93 8 C 1S 0.00000 -0.00539 0.00702 0.02729 0.00000 94 2S 0.00000 0.04140 -0.01705 0.26626 0.00000 95 2PX 0.00000 0.11637 0.04392 0.41597 0.00000 96 2PY 0.00000 -0.11225 -0.06091 -0.47814 0.00000 97 2PZ -0.70989 0.00000 0.00000 0.00000 -0.67195 98 3S 0.00000 -0.23498 0.00283 -0.87093 0.00000 99 3PX 0.00000 -0.34802 -0.24875 -1.29952 0.00000 100 3PY 0.00000 0.38482 0.12086 0.99994 0.00000 101 3PZ 1.82366 0.00000 0.00000 0.00000 1.05400 102 4XX 0.00000 -0.01497 -0.00384 -0.00382 0.00000 103 4YY 0.00000 0.00305 0.00756 0.04081 0.00000 104 4ZZ 0.00000 0.00037 0.00400 0.03924 0.00000 105 4XY 0.00000 0.00014 0.01104 0.04209 0.00000 106 4XZ -0.00579 0.00000 0.00000 0.00000 0.04969 107 4YZ -0.04395 0.00000 0.00000 0.00000 0.18876 108 9 C 1S 0.00000 0.00647 0.00124 0.04050 0.00000 109 2S 0.00000 -0.01744 -0.00749 -0.03690 0.00000 110 2PX 0.00000 -0.01185 -0.05610 0.02156 0.00000 111 2PY 0.00000 -0.07519 -0.01648 -0.12411 0.00000 112 2PZ 0.42539 0.00000 0.00000 0.00000 -0.37682 113 3S 0.00000 0.26123 0.13618 0.57892 0.00000 114 3PX 0.00000 -0.06352 0.06291 -0.54707 0.00000 115 3PY 0.00000 0.32533 0.17743 0.96551 0.00000 116 3PZ -1.31048 0.00000 0.00000 0.00000 0.76788 117 4XX 0.00000 0.00711 -0.00001 0.02398 0.00000 118 4YY 0.00000 0.00440 -0.00621 0.00855 0.00000 119 4ZZ 0.00000 0.00206 0.00770 0.01159 0.00000 120 4XY 0.00000 -0.01830 -0.00806 -0.03416 0.00000 121 4XZ -0.05862 0.00000 0.00000 0.00000 0.06116 122 4YZ -0.00845 0.00000 0.00000 0.00000 -0.04350 123 10 H 1S 0.00000 0.00619 0.00290 0.26401 0.00000 124 2S 0.00000 -0.02997 -0.05638 0.07991 0.00000 125 11 H 1S 0.01849 0.03229 0.02931 0.24223 0.06336 126 2S 0.45998 0.08012 0.03893 0.22666 -0.53493 127 12 H 1S -0.01849 0.03229 0.02931 0.24223 -0.06336 128 2S -0.45998 0.08012 0.03893 0.22666 0.53493 129 13 H 1S 0.03439 -0.01510 0.06405 0.24515 -0.59250 130 2S 0.69573 -0.06381 -0.06031 -0.26672 1.28288 131 14 H 1S -0.03439 -0.01510 0.06405 0.24515 0.59250 132 2S -0.69573 -0.06381 -0.06031 -0.26672 -1.28288 133 15 H 1S 0.00000 -0.16990 -0.06602 -0.08683 0.00000 134 2S 0.00000 0.03480 -0.43278 -0.69132 0.00000 135 16 H 1S 0.00000 0.12529 0.36622 -0.08126 0.00000 136 2S 0.00000 0.64751 -0.45207 -0.00258 0.00000 137 17 H 1S -0.17721 -0.07384 0.24274 -0.06492 0.12660 138 2S -0.09584 -0.61931 0.23318 0.03561 -0.14947 139 18 H 1S 0.00000 0.12365 0.23963 -0.00404 0.00000 140 2S 0.00000 1.00140 0.35043 -0.20859 0.00000 141 19 H 1S 0.17721 -0.07384 0.24274 -0.06492 -0.12660 142 2S 0.09584 -0.61931 0.23318 0.03561 0.14947 71 72 73 74 75 V V V V V Eigenvalues -- 0.67512 0.68273 0.71208 0.72088 0.73580 1 1 C 1S 0.00247 0.00146 0.00091 0.00000 0.00342 2 2S -0.07917 -0.08295 0.19824 0.00000 0.04472 3 2PX 0.11200 0.03421 0.08648 0.00000 -0.03763 4 2PY -0.01440 -0.15315 -0.21346 0.00000 0.16567 5 2PZ 0.00000 0.00000 0.00000 -0.69162 0.00000 6 3S 0.99890 -0.27774 -0.92302 0.00000 0.47273 7 3PX 0.21450 -0.33350 -0.15901 0.00000 0.42104 8 3PY -0.08504 0.19753 -0.14426 0.00000 -0.37313 9 3PZ 0.00000 0.00000 0.00000 1.12276 0.00000 10 4XX 0.06046 0.00297 0.01057 0.00000 0.02600 11 4YY -0.01094 -0.04898 -0.06061 0.00000 0.03368 12 4ZZ -0.04430 0.01842 0.08027 0.00000 -0.03401 13 4XY -0.01643 -0.05095 -0.00466 0.00000 0.03456 14 4XZ 0.00000 0.00000 0.00000 -0.16122 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.05825 0.00000 16 2 C 1S 0.01665 0.00597 0.00965 0.00000 0.00193 17 2S -0.23078 0.09504 -0.09682 0.00000 0.37999 18 2PX 0.03886 0.31879 0.16309 0.00000 -0.07841 19 2PY -0.80571 -0.10599 -0.35389 0.00000 -0.05445 20 2PZ 0.00000 0.00000 0.00000 -0.03633 0.00000 21 3S -0.33302 1.04626 -0.53188 0.00000 -2.20952 22 3PX 0.14416 -0.39820 -1.53072 0.00000 -0.13531 23 3PY 2.69542 -0.24074 0.57025 0.00000 0.97907 24 3PZ 0.00000 0.00000 0.00000 -0.00449 0.00000 25 4XX -0.03619 -0.00560 -0.10131 0.00000 0.03873 26 4YY 0.03328 0.07056 0.08685 0.00000 -0.02876 27 4ZZ -0.03927 -0.03086 -0.02036 0.00000 0.02212 28 4XY 0.06313 -0.00195 0.01896 0.00000 0.02852 29 4XZ 0.00000 0.00000 0.00000 0.09314 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02106 0.00000 31 3 C 1S 0.02588 0.00205 -0.02678 0.00000 0.01597 32 2S -0.23883 -0.22915 0.42190 0.00000 0.28168 33 2PX 0.27498 0.08086 0.04993 0.00000 0.21845 34 2PY 0.30758 0.45164 -0.80868 0.00000 -0.12754 35 2PZ 0.00000 0.00000 0.00000 0.03855 0.00000 36 3S -0.57647 0.53810 0.26266 0.00000 -0.80185 37 3PX -2.58480 0.86324 -0.42112 0.00000 -2.31988 38 3PY -1.44484 -1.76690 2.62566 0.00000 0.78681 39 3PZ 0.00000 0.00000 0.00000 -0.09016 0.00000 40 4XX -0.04197 -0.01135 0.11289 0.00000 -0.01275 41 4YY 0.02627 -0.04679 -0.08903 0.00000 0.06504 42 4ZZ -0.02421 -0.00177 0.06631 0.00000 -0.01399 43 4XY -0.04766 -0.05676 -0.02842 0.00000 -0.02417 44 4XZ 0.00000 0.00000 0.00000 -0.05047 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.02348 0.00000 46 4 C 1S -0.01776 -0.00089 0.00766 0.00000 -0.00001 47 2S -0.52931 -0.58462 -0.16699 0.00000 -0.34554 48 2PX 0.20838 0.06920 0.05883 0.00000 0.03199 49 2PY 0.06756 0.04256 -0.02268 0.00000 0.06317 50 2PZ 0.00000 0.00000 0.00000 0.02688 0.00000 51 3S 2.91272 1.36234 -0.22870 0.00000 2.55662 52 3PX -1.51428 -0.65131 0.43296 0.00000 0.29591 53 3PY -1.63706 1.95121 -0.07572 0.00000 -2.07074 54 3PZ 0.00000 0.00000 0.00000 -0.07491 0.00000 55 4XX 0.02255 -0.05076 -0.06685 0.00000 0.04739 56 4YY -0.07924 0.02453 0.02431 0.00000 0.02159 57 4ZZ -0.00382 0.00157 0.01678 0.00000 -0.01159 58 4XY -0.00922 -0.02445 0.00823 0.00000 -0.01635 59 4XZ 0.00000 0.00000 0.00000 0.01678 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.01621 0.00000 61 5 O 1S -0.01455 0.03222 0.00231 0.00000 -0.00893 62 2S 0.33548 -0.14016 0.00246 0.00000 0.01182 63 2PX 0.05886 -0.39086 0.06048 0.00000 0.08557 64 2PY 0.17313 -0.14167 0.00220 0.00000 -0.14244 65 2PZ 0.00000 0.00000 0.00000 -0.40857 0.00000 66 3S -0.23414 -0.96142 -0.08107 0.00000 0.50159 67 3PX 0.07077 0.50882 0.00984 0.00000 -0.24730 68 3PY -0.40711 0.69729 0.08479 0.00000 0.03226 69 3PZ 0.00000 0.00000 0.00000 0.49930 0.00000 70 4XX 0.03788 0.00604 -0.02906 0.00000 0.00754 71 4YY 0.11254 -0.09499 -0.01641 0.00000 -0.01067 72 4ZZ 0.11897 0.03802 0.05167 0.00000 -0.02504 73 4XY -0.00618 0.04358 0.01303 0.00000 -0.00920 74 4XZ 0.00000 0.00000 0.00000 -0.00020 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00749 0.00000 76 6 H 1S -0.26389 0.37170 -0.17561 0.00000 0.04630 77 2S 0.61808 -0.75548 0.17127 0.00000 0.13956 78 7 O 1S 0.00439 -0.01406 -0.00272 0.00000 0.00843 79 2S 0.00008 0.17271 0.19471 0.00000 0.01001 80 2PX -0.07509 -0.03762 -0.06164 0.00000 -0.09289 81 2PY -0.04196 0.00446 -0.04505 0.00000 0.01449 82 2PZ 0.00000 0.00000 0.00000 0.18307 0.00000 83 3S -0.30059 0.36825 -0.35186 0.00000 -0.98867 84 3PX 0.46559 -0.23202 0.06502 0.00000 0.89802 85 3PY 0.16014 -0.00718 0.01837 0.00000 -0.21657 86 3PZ 0.00000 0.00000 0.00000 -0.26286 0.00000 87 4XX -0.02682 0.06479 0.06130 0.00000 -0.05910 88 4YY -0.00993 0.02780 0.05038 0.00000 -0.05577 89 4ZZ 0.04287 0.03117 0.04368 0.00000 0.07739 90 4XY 0.00319 0.01164 -0.01199 0.00000 0.01235 91 4XZ 0.00000 0.00000 0.00000 0.00060 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00967 0.00000 93 8 C 1S -0.01523 0.01902 0.01100 0.00000 0.00598 94 2S 0.31645 -0.29651 0.08329 0.00000 -0.44422 95 2PX 0.11888 -0.23210 -0.02946 0.00000 -0.09277 96 2PY 0.15967 -0.14502 -0.08129 0.00000 -0.26961 97 2PZ 0.00000 0.00000 0.00000 -0.24420 0.00000 98 3S -0.81633 0.84128 -0.13994 0.00000 0.81875 99 3PX -0.21568 0.46938 0.12192 0.00000 0.27935 100 3PY -0.03086 -0.01060 0.00433 0.00000 0.75572 101 3PZ 0.00000 0.00000 0.00000 0.60550 0.00000 102 4XX 0.00188 -0.04040 -0.01134 0.00000 -0.12878 103 4YY 0.03987 -0.03070 0.00801 0.00000 0.04993 104 4ZZ -0.02028 0.05022 0.03080 0.00000 -0.00053 105 4XY -0.01123 0.02349 0.00170 0.00000 0.02726 106 4XZ 0.00000 0.00000 0.00000 0.01099 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.04649 0.00000 108 9 C 1S 0.00460 0.00426 0.01399 0.00000 -0.00181 109 2S 0.00278 -0.04610 -0.00671 0.00000 -0.03509 110 2PX -0.04045 -0.03388 -0.02614 0.00000 -0.56342 111 2PY -0.06267 0.11743 0.01372 0.00000 -0.40845 112 2PZ 0.00000 0.00000 0.00000 -0.11994 0.00000 113 3S 0.15583 -0.20643 -0.10297 0.00000 0.21307 114 3PX 0.03701 -0.01417 -0.03435 0.00000 0.92022 115 3PY 0.22872 -0.34436 0.01971 0.00000 0.77232 116 3PZ 0.00000 0.00000 0.00000 0.12012 0.00000 117 4XX 0.02420 0.01249 0.00681 0.00000 0.14392 118 4YY 0.00307 -0.02447 -0.00569 0.00000 -0.06054 119 4ZZ -0.01116 -0.00696 0.00510 0.00000 -0.08044 120 4XY -0.01176 0.04987 0.01244 0.00000 0.04455 121 4XZ 0.00000 0.00000 0.00000 0.00535 0.00000 122 4YZ 0.00000 0.00000 0.00000 -0.01523 0.00000 123 10 H 1S 0.05566 0.17830 0.13001 0.00000 0.51681 124 2S -0.12550 -0.09497 -0.04706 0.00000 -1.41079 125 11 H 1S -0.02369 0.03992 0.08893 0.04744 -0.24193 126 2S 0.09253 -0.07791 0.00109 -0.14102 0.63903 127 12 H 1S -0.02369 0.03992 0.08893 -0.04744 -0.24193 128 2S 0.09253 -0.07791 0.00109 0.14102 0.63903 129 13 H 1S -0.18697 0.31783 0.12990 -0.14652 0.19323 130 2S 0.29004 -0.35363 -0.09662 0.51378 -0.70027 131 14 H 1S -0.18697 0.31783 0.12990 0.14652 0.19323 132 2S 0.29004 -0.35363 -0.09662 -0.51378 -0.70027 133 15 H 1S 0.31710 -0.01247 -0.46460 0.00000 0.21013 134 2S -0.97256 -1.11403 2.18580 0.00000 0.46402 135 16 H 1S 0.32156 0.32310 0.31247 0.00000 -0.19480 136 2S -1.81926 -0.25429 -0.78552 0.00000 0.01167 137 17 H 1S -0.03325 0.08469 0.16613 -0.57724 -0.06753 138 2S -0.05817 -0.24508 -0.09727 1.22574 0.24453 139 18 H 1S 0.03579 -0.13774 -0.25658 0.00000 0.10902 140 2S -0.16296 0.33596 0.37786 0.00000 -0.47056 141 19 H 1S -0.03325 0.08469 0.16613 0.57724 -0.06753 142 2S -0.05817 -0.24508 -0.09727 -1.22574 0.24453 76 77 78 79 80 V V V V V Eigenvalues -- 0.74824 0.74968 0.76162 0.76606 0.78079 1 1 C 1S 0.00000 -0.00182 0.00000 -0.01674 -0.01290 2 2S 0.00000 -0.04169 0.00000 -0.05389 -0.09589 3 2PX 0.00000 0.00380 0.00000 0.05735 0.13345 4 2PY 0.00000 -0.21364 0.00000 0.25542 -0.44354 5 2PZ 0.37134 0.00000 -0.18776 0.00000 0.00000 6 3S 0.00000 -0.70023 0.00000 0.32030 0.26321 7 3PX 0.00000 -0.44917 0.00000 -0.24416 -0.17978 8 3PY 0.00000 0.41608 0.00000 -0.11060 0.48100 9 3PZ -0.52600 0.00000 0.31470 0.00000 0.00000 10 4XX 0.00000 -0.03527 0.00000 -0.03452 0.01071 11 4YY 0.00000 -0.05843 0.00000 0.11013 -0.14968 12 4ZZ 0.00000 0.06687 0.00000 -0.10346 0.11527 13 4XY 0.00000 -0.02765 0.00000 -0.04210 0.01726 14 4XZ 0.09034 0.00000 -0.03634 0.00000 0.00000 15 4YZ -0.05539 0.00000 0.01947 0.00000 0.00000 16 2 C 1S 0.00000 -0.00910 0.00000 0.00093 -0.00543 17 2S 0.00000 -0.27476 0.00000 -0.72367 -0.31806 18 2PX 0.00000 0.09448 0.00000 0.06915 -0.04412 19 2PY 0.00000 0.20700 0.00000 -0.22987 -0.05424 20 2PZ 0.15151 0.00000 -0.03880 0.00000 0.00000 21 3S 0.00000 2.22722 0.00000 2.44495 0.64494 22 3PX 0.00000 0.06759 0.00000 0.66482 0.04898 23 3PY 0.00000 -1.51266 0.00000 0.26199 0.54649 24 3PZ -0.33050 0.00000 0.11642 0.00000 0.00000 25 4XX 0.00000 -0.02347 0.00000 -0.06825 -0.01958 26 4YY 0.00000 0.01358 0.00000 0.03827 -0.03322 27 4ZZ 0.00000 -0.00766 0.00000 -0.05103 -0.00098 28 4XY 0.00000 -0.03999 0.00000 -0.02120 0.00499 29 4XZ -0.03332 0.00000 0.01449 0.00000 0.00000 30 4YZ -0.03682 0.00000 0.02251 0.00000 0.00000 31 3 C 1S 0.00000 -0.01220 0.00000 -0.00586 0.01095 32 2S 0.00000 -0.19671 0.00000 -0.09631 0.05327 33 2PX 0.00000 -0.29171 0.00000 0.01942 -0.14288 34 2PY 0.00000 0.09137 0.00000 0.01792 0.14374 35 2PZ -0.11827 0.00000 0.08272 0.00000 0.00000 36 3S 0.00000 0.54546 0.00000 0.16235 -0.09311 37 3PX 0.00000 2.70132 0.00000 1.03803 -0.16701 38 3PY 0.00000 -0.60984 0.00000 -0.90348 -0.42632 39 3PZ 0.41247 0.00000 -0.30345 0.00000 0.00000 40 4XX 0.00000 0.00084 0.00000 0.05863 -0.02650 41 4YY 0.00000 -0.04011 0.00000 -0.10193 0.09149 42 4ZZ 0.00000 0.01136 0.00000 0.01575 -0.03838 43 4XY 0.00000 0.02433 0.00000 0.06208 0.00712 44 4XZ -0.01022 0.00000 0.01420 0.00000 0.00000 45 4YZ 0.00011 0.00000 0.01609 0.00000 0.00000 46 4 C 1S 0.00000 0.00457 0.00000 0.02262 0.00441 47 2S 0.00000 0.36227 0.00000 0.44960 0.11326 48 2PX 0.00000 -0.00495 0.00000 -0.15481 0.04218 49 2PY 0.00000 -0.11937 0.00000 -0.09833 -0.04733 50 2PZ 0.09922 0.00000 -0.13637 0.00000 0.00000 51 3S 0.00000 -2.52801 0.00000 -1.40101 0.05154 52 3PX 0.00000 -0.13293 0.00000 0.21599 -0.15194 53 3PY 0.00000 2.03802 0.00000 1.36339 -0.34080 54 3PZ -0.40915 0.00000 0.45243 0.00000 0.00000 55 4XX 0.00000 -0.01404 0.00000 0.07302 0.07253 56 4YY 0.00000 -0.02701 0.00000 0.03321 -0.01974 57 4ZZ 0.00000 0.01430 0.00000 -0.03754 -0.01506 58 4XY 0.00000 -0.01069 0.00000 0.03661 -0.01270 59 4XZ -0.00386 0.00000 -0.00692 0.00000 0.00000 60 4YZ -0.00893 0.00000 -0.01958 0.00000 0.00000 61 5 O 1S 0.00000 0.00604 0.00000 -0.00042 -0.00990 62 2S 0.00000 -0.01837 0.00000 -0.17186 0.02534 63 2PX 0.00000 -0.06150 0.00000 0.00001 0.16333 64 2PY 0.00000 0.18898 0.00000 0.00840 -0.00742 65 2PZ -0.63847 0.00000 0.26436 0.00000 0.00000 66 3S 0.00000 -0.46819 0.00000 -0.04983 0.13755 67 3PX 0.00000 0.23304 0.00000 0.03963 -0.20082 68 3PY 0.00000 -0.10652 0.00000 0.15443 -0.11928 69 3PZ 0.86087 0.00000 -0.40535 0.00000 0.00000 70 4XX 0.00000 -0.01287 0.00000 -0.06601 -0.01793 71 4YY 0.00000 -0.00583 0.00000 -0.05351 0.01206 72 4ZZ 0.00000 0.03468 0.00000 -0.03693 -0.00867 73 4XY 0.00000 -0.00466 0.00000 -0.02266 -0.02236 74 4XZ -0.00560 0.00000 -0.01301 0.00000 0.00000 75 4YZ 0.03070 0.00000 -0.00817 0.00000 0.00000 76 6 H 1S 0.00000 -0.09126 0.00000 -0.15207 -0.15045 77 2S 0.00000 -0.12801 0.00000 -0.03509 0.30752 78 7 O 1S 0.00000 -0.01998 0.00000 -0.01075 0.00573 79 2S 0.00000 0.01680 0.00000 -0.12828 -0.20382 80 2PX 0.00000 0.03552 0.00000 0.01937 0.04847 81 2PY 0.00000 0.03280 0.00000 0.16845 0.22141 82 2PZ 0.33964 0.00000 0.09669 0.00000 0.00000 83 3S 0.00000 1.09199 0.00000 0.64322 0.03838 84 3PX 0.00000 -0.44679 0.00000 -0.44731 -0.01896 85 3PY 0.00000 0.02331 0.00000 -0.30551 -0.39466 86 3PZ -0.39952 0.00000 -0.11410 0.00000 0.00000 87 4XX 0.00000 0.06411 0.00000 -0.05222 -0.09474 88 4YY 0.00000 0.03240 0.00000 0.00421 -0.05543 89 4ZZ 0.00000 -0.10405 0.00000 -0.10153 -0.04062 90 4XY 0.00000 -0.00242 0.00000 -0.01066 -0.02249 91 4XZ -0.00471 0.00000 -0.05540 0.00000 0.00000 92 4YZ -0.00796 0.00000 -0.03400 0.00000 0.00000 93 8 C 1S 0.00000 -0.00702 0.00000 -0.00090 0.00136 94 2S 0.00000 0.38694 0.00000 -0.61677 -0.65584 95 2PX 0.00000 0.06110 0.00000 -0.13100 -0.05205 96 2PY 0.00000 0.22176 0.00000 -0.11583 -0.18239 97 2PZ -0.25801 0.00000 0.09714 0.00000 0.00000 98 3S 0.00000 -0.90734 0.00000 1.54371 1.48623 99 3PX 0.00000 -0.18458 0.00000 0.03724 -0.24229 100 3PY 0.00000 -0.28407 0.00000 0.13569 0.48982 101 3PZ 0.72739 0.00000 -0.41828 0.00000 0.00000 102 4XX 0.00000 0.03150 0.00000 -0.03250 -0.05537 103 4YY 0.00000 0.08250 0.00000 -0.02868 -0.01091 104 4ZZ 0.00000 -0.06711 0.00000 -0.00154 -0.00014 105 4XY 0.00000 0.01089 0.00000 0.00464 0.00552 106 4XZ 0.05130 0.00000 0.09547 0.00000 0.00000 107 4YZ 0.02307 0.00000 0.02694 0.00000 0.00000 108 9 C 1S 0.00000 -0.01577 0.00000 -0.03466 -0.03480 109 2S 0.00000 -0.01832 0.00000 0.08430 0.19359 110 2PX 0.00000 -0.32812 0.00000 0.01221 0.06329 111 2PY 0.00000 -0.41352 0.00000 -0.18781 -0.13804 112 2PZ 0.21943 0.00000 0.67049 0.00000 0.00000 113 3S 0.00000 0.21208 0.00000 -0.24016 -0.22473 114 3PX 0.00000 0.50847 0.00000 0.25121 0.15964 115 3PY 0.00000 0.61058 0.00000 0.16807 0.34122 116 3PZ -0.49110 0.00000 -0.84081 0.00000 0.00000 117 4XX 0.00000 0.12574 0.00000 -0.00014 -0.01809 118 4YY 0.00000 -0.01658 0.00000 -0.02424 -0.02343 119 4ZZ 0.00000 -0.12240 0.00000 0.00148 0.04638 120 4XY 0.00000 0.02082 0.00000 -0.01401 -0.05046 121 4XZ 0.00716 0.00000 0.07325 0.00000 0.00000 122 4YZ 0.06971 0.00000 0.19451 0.00000 0.00000 123 10 H 1S 0.00000 0.43527 0.00000 -0.26281 -0.46712 124 2S 0.00000 -1.01166 0.00000 -0.03617 0.23005 125 11 H 1S -0.21900 -0.40976 -0.66274 -0.24266 -0.16745 126 2S 0.47163 0.58067 1.20819 0.23497 0.23845 127 12 H 1S 0.21900 -0.40976 0.66274 -0.24266 -0.16745 128 2S -0.47163 0.58067 -1.20819 0.23497 0.23845 129 13 H 1S -0.15953 -0.28910 -0.17527 0.13345 0.17068 130 2S 0.52909 0.52325 -0.08739 -0.55503 -0.71346 131 14 H 1S 0.15953 -0.28910 0.17527 0.13345 0.17068 132 2S -0.52909 0.52325 0.08739 -0.55503 -0.71346 133 15 H 1S 0.00000 -0.16260 0.00000 -0.37937 0.28902 134 2S 0.00000 -0.41027 0.00000 -0.11273 -0.63667 135 16 H 1S 0.00000 0.07259 0.00000 0.36803 -0.15741 136 2S 0.00000 0.44921 0.00000 -1.05607 -0.40900 137 17 H 1S 0.33483 0.12114 -0.13212 -0.26679 0.19389 138 2S -0.69857 -0.28673 0.33199 0.13583 -0.49164 139 18 H 1S 0.00000 -0.21528 0.00000 0.44833 -0.66117 140 2S 0.00000 0.64472 0.00000 -0.61774 0.99783 141 19 H 1S -0.33483 0.12114 0.13212 -0.26679 0.19389 142 2S 0.69857 -0.28673 -0.33199 0.13583 -0.49164 81 82 83 84 85 V V V V V Eigenvalues -- 0.80819 0.82358 0.85800 0.88300 0.90392 1 1 C 1S 0.04991 -0.01577 -0.01924 -0.01776 0.00000 2 2S -1.12683 0.04242 -0.10380 -0.45576 0.00000 3 2PX 0.46018 0.05239 0.17795 0.03547 0.00000 4 2PY 0.17636 -0.13804 -0.12760 0.04800 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.05013 6 3S 2.06839 0.15315 1.00466 1.09352 0.00000 7 3PX -0.80663 -0.06966 0.05325 -0.15926 0.00000 8 3PY -0.56851 0.44536 0.16046 -0.28769 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.17814 10 4XX -0.12269 0.00079 -0.00605 -0.03715 0.00000 11 4YY -0.03290 -0.02589 -0.02982 -0.00483 0.00000 12 4ZZ 0.02882 0.02097 0.01772 -0.03928 0.00000 13 4XY -0.04923 0.00260 0.02528 -0.01573 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00225 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01799 16 2 C 1S -0.02209 -0.00997 -0.00119 0.00515 0.00000 17 2S -0.13508 -0.63874 -0.58956 0.19380 0.00000 18 2PX 0.02158 -0.16590 -0.13088 0.25994 0.00000 19 2PY -0.00902 -0.04338 -0.27048 -0.00797 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06961 21 3S -0.25866 1.71358 1.06697 -0.13793 0.00000 22 3PX -0.79840 0.95899 0.78025 -0.42259 0.00000 23 3PY 0.14308 0.01801 1.54535 0.45962 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11697 25 4XX -0.05600 -0.04321 -0.03576 0.01743 0.00000 26 4YY -0.04831 -0.03362 -0.03251 0.04777 0.00000 27 4ZZ 0.05938 -0.00380 -0.01433 -0.04767 0.00000 28 4XY -0.01674 -0.01147 -0.01589 -0.02432 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00741 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02473 31 3 C 1S -0.00803 -0.00266 -0.00069 0.02087 0.00000 32 2S -0.24989 -0.00849 0.14596 0.55268 0.00000 33 2PX 0.03536 -0.11900 -0.00841 0.20241 0.00000 34 2PY -0.06437 0.10668 0.15528 0.02020 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.05708 36 3S 1.25109 0.24786 -0.18256 -1.86012 0.00000 37 3PX -0.30630 1.00250 -0.55533 -1.13690 0.00000 38 3PY 0.86045 -0.22614 -0.66422 -1.02243 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12871 40 4XX -0.00052 -0.00243 0.03183 0.05311 0.00000 41 4YY -0.02439 0.02672 -0.01945 0.02816 0.00000 42 4ZZ 0.01065 -0.01424 -0.00376 -0.03111 0.00000 43 4XY 0.00648 0.07577 0.03309 -0.04876 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03310 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.08247 46 4 C 1S 0.00626 0.01254 0.00996 0.00047 0.00000 47 2S 0.10694 0.36434 0.30472 -0.15790 0.00000 48 2PX -0.05591 -0.25276 -0.15613 0.40810 0.00000 49 2PY -0.03416 -0.09261 0.12523 0.06536 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.09792 51 3S -0.50349 -1.50431 0.36724 2.32200 0.00000 52 3PX 0.59898 1.21621 0.52477 -1.68663 0.00000 53 3PY -0.22011 0.21357 -0.37567 0.17820 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.78576 55 4XX -0.00175 0.06938 -0.00615 0.08133 0.00000 56 4YY 0.00555 -0.01734 0.14890 0.03174 0.00000 57 4ZZ 0.00704 -0.02222 -0.05443 -0.05609 0.00000 58 4XY -0.00750 0.00311 0.05467 -0.01139 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.07776 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.08890 61 5 O 1S -0.00294 -0.00818 -0.00218 0.00656 0.00000 62 2S 0.03893 -0.01745 -0.42470 -0.28711 0.00000 63 2PX 0.01776 0.01091 -0.00243 0.12048 0.00000 64 2PY -0.01843 0.07107 -0.46288 -0.13980 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.28886 66 3S 0.09280 0.19039 1.07476 0.18404 0.00000 67 3PX -0.09520 -0.24353 -0.16152 0.07215 0.00000 68 3PY -0.04949 -0.28076 0.82889 0.50543 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.59020 70 4XX 0.00845 0.00203 -0.04471 -0.05102 0.00000 71 4YY 0.01758 0.00716 -0.09637 -0.12252 0.00000 72 4ZZ -0.00025 -0.03491 -0.24906 -0.06929 0.00000 73 4XY -0.00285 -0.02117 -0.00189 0.03006 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.05542 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.10531 76 6 H 1S -0.04963 -0.07498 0.38935 0.28685 0.00000 77 2S 0.11854 0.27676 -0.95232 -0.78312 0.00000 78 7 O 1S 0.00342 0.00189 0.00042 0.00190 0.00000 79 2S 0.03137 -0.23083 -0.08426 -0.21284 0.00000 80 2PX -0.02757 -0.00897 0.12230 -0.02487 0.00000 81 2PY -0.04253 0.02908 -0.22289 0.46303 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 -0.77043 83 3S -0.24578 0.24438 -0.08327 0.49140 0.00000 84 3PX 0.09718 -0.03815 -0.01457 0.15389 0.00000 85 3PY 0.01258 -0.07013 0.27491 -0.85987 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 1.34199 87 4XX 0.00956 -0.06823 -0.02548 -0.08159 0.00000 88 4YY 0.00240 -0.04924 -0.04204 -0.02579 0.00000 89 4ZZ 0.01917 -0.05924 0.01009 -0.11109 0.00000 90 4XY -0.00631 0.01519 0.05774 -0.02595 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 -0.08664 92 4YZ 0.00000 0.00000 0.00000 0.00000 -0.04875 93 8 C 1S -0.00021 -0.02098 0.00309 -0.00259 0.00000 94 2S -0.09071 -0.31604 0.37984 0.43279 0.00000 95 2PX -0.01631 -0.12870 0.13555 0.11594 0.00000 96 2PY -0.01160 0.07465 -0.07322 -0.01442 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.08758 98 3S 0.20379 0.85005 -0.93912 -1.37197 0.00000 99 3PX 0.14970 0.64162 -0.09085 -1.16637 0.00000 100 3PY -0.03913 -0.42993 0.19098 0.80602 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -1.03096 102 4XX -0.01424 -0.01568 0.06587 0.01636 0.00000 103 4YY -0.00898 -0.06992 -0.00315 0.11225 0.00000 104 4ZZ 0.00989 0.01907 -0.03843 -0.09491 0.00000 105 4XY -0.00076 0.03560 -0.02911 0.03050 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02330 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.13273 108 9 C 1S 0.00251 0.02850 0.02270 -0.01070 0.00000 109 2S -0.06483 -1.15434 0.50263 -0.54259 0.00000 110 2PX -0.01266 -0.28248 0.02946 -0.23026 0.00000 111 2PY 0.00885 0.23295 -0.01646 0.04739 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.03054 113 3S 0.02850 1.98545 -0.98222 2.36521 0.00000 114 3PX 0.05493 0.68615 -0.39945 0.35690 0.00000 115 3PY -0.07618 -0.72974 0.04957 0.67396 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.55710 117 4XX -0.00517 -0.06786 0.04416 -0.00458 0.00000 118 4YY -0.00616 -0.07645 0.09218 -0.07501 0.00000 119 4ZZ 0.00059 -0.01434 -0.04128 0.03086 0.00000 120 4XY 0.01092 0.10037 0.00191 -0.08460 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.11886 122 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01013 123 10 H 1S 0.03079 0.45883 0.20617 -0.13171 0.00000 124 2S -0.06353 -1.08319 0.29687 -0.59588 0.00000 125 11 H 1S 0.02686 0.39475 -0.02311 0.13174 -0.14732 126 2S -0.05438 -0.95751 0.30682 -0.27167 -0.13617 127 12 H 1S 0.02686 0.39475 -0.02311 0.13174 0.14732 128 2S -0.05438 -0.95751 0.30682 -0.27167 0.13617 129 13 H 1S 0.03408 -0.01426 -0.15530 -0.24135 -0.26044 130 2S -0.09626 -0.10281 0.42790 0.39842 -0.17447 131 14 H 1S 0.03408 -0.01426 -0.15530 -0.24135 0.26044 132 2S -0.09626 -0.10281 0.42790 0.39842 0.17447 133 15 H 1S 0.03260 0.07700 -0.01434 -0.15379 0.00000 134 2S 0.38341 -0.30545 -0.25415 -0.09861 0.00000 135 16 H 1S -0.15115 0.01153 -0.00713 0.01209 0.00000 136 2S 0.12130 -0.40291 -1.31334 -0.35746 0.00000 137 17 H 1S 0.61648 -0.04893 -0.01050 -0.05867 -0.01319 138 2S -1.05331 -0.11023 -0.20308 -0.22238 -0.06850 139 18 H 1S 0.48749 -0.16769 -0.19712 -0.00898 0.00000 140 2S -1.08172 0.47262 0.15366 -0.51694 0.00000 141 19 H 1S 0.61648 -0.04893 -0.01050 -0.05867 0.01319 142 2S -1.05331 -0.11023 -0.20308 -0.22238 0.06850 86 87 88 89 90 V V V V V Eigenvalues -- 0.96273 1.00563 1.05880 1.10088 1.14664 1 1 C 1S 0.03525 -0.04209 0.04370 0.00000 0.00000 2 2S 0.65393 -0.50983 0.82106 0.00000 0.00000 3 2PX 0.01275 0.12614 0.24667 0.00000 0.00000 4 2PY 0.00783 -0.02647 0.00314 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.10408 -0.00235 6 3S -1.72015 2.45851 -0.85402 0.00000 0.00000 7 3PX 0.21947 0.50101 0.39477 0.00000 0.00000 8 3PY -0.36388 -0.22443 -0.44125 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.15342 -0.07392 10 4XX 0.04991 -0.02108 0.04514 0.00000 0.00000 11 4YY 0.01329 -0.01071 0.03911 0.00000 0.00000 12 4ZZ 0.04802 -0.04891 0.04146 0.00000 0.00000 13 4XY 0.03456 0.07087 0.10959 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.04504 0.03011 15 4YZ 0.00000 0.00000 0.00000 0.11532 0.06371 16 2 C 1S 0.01564 0.02759 0.00465 0.00000 0.00000 17 2S 0.57055 0.68804 0.46318 0.00000 0.00000 18 2PX 0.07394 0.17337 -0.05158 0.00000 0.00000 19 2PY -0.16487 -0.11462 -0.26174 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.08421 -0.02784 21 3S -2.06831 -2.12460 -1.49640 0.00000 0.00000 22 3PX -1.36949 0.11004 -0.01361 0.00000 0.00000 23 3PY 0.70412 2.05025 2.55654 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.01103 0.08313 25 4XX 0.01051 0.08084 0.08761 0.00000 0.00000 26 4YY 0.01620 0.04573 -0.11022 0.00000 0.00000 27 4ZZ 0.03185 -0.07872 0.03466 0.00000 0.00000 28 4XY 0.05491 -0.02576 0.07291 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.22291 -0.07181 30 4YZ 0.00000 0.00000 0.00000 0.18628 -0.03007 31 3 C 1S -0.03496 -0.00232 -0.01185 0.00000 0.00000 32 2S -1.06964 -0.06835 -0.31226 0.00000 0.00000 33 2PX -0.06008 0.08265 0.25268 0.00000 0.00000 34 2PY -0.08157 0.12996 0.10854 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.01871 0.05982 36 3S 3.91560 0.64263 2.18383 0.00000 0.00000 37 3PX -0.31274 -1.45863 -1.94389 0.00000 0.00000 38 3PY 0.80351 -1.64783 -1.48302 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.01189 -0.07675 40 4XX -0.05407 0.10266 0.05212 0.00000 0.00000 41 4YY -0.12350 -0.06717 -0.08108 0.00000 0.00000 42 4ZZ 0.05264 -0.05537 -0.00016 0.00000 0.00000 43 4XY -0.05308 -0.05608 0.00618 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.43847 -0.04224 45 4YZ 0.00000 0.00000 0.00000 0.08046 -0.20231 46 4 C 1S 0.03143 -0.02740 -0.00292 0.00000 0.00000 47 2S 0.46529 -0.20739 0.18283 0.00000 0.00000 48 2PX 0.02339 -0.02474 -0.22366 0.00000 0.00000 49 2PY 0.02003 0.10288 -0.04469 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.05459 -0.04634 51 3S -0.90658 -0.05803 0.67359 0.00000 0.00000 52 3PX 0.26164 -1.47515 0.06489 0.00000 0.00000 53 3PY 0.34463 -0.45043 0.34385 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.16575 0.17118 55 4XX -0.05102 -0.03620 0.04021 0.00000 0.00000 56 4YY 0.13773 -0.05337 0.00349 0.00000 0.00000 57 4ZZ -0.01135 -0.01199 -0.02927 0.00000 0.00000 58 4XY -0.06858 0.12215 0.05796 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.40229 0.38892 60 4YZ 0.00000 0.00000 0.00000 -0.36309 -0.31566 61 5 O 1S 0.00363 -0.00952 -0.00203 0.00000 0.00000 62 2S 0.02366 -0.26377 -0.14445 0.00000 0.00000 63 2PX -0.00079 0.36242 -0.19583 0.00000 0.00000 64 2PY -0.31955 0.26623 0.14595 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.01322 0.05783 66 3S 0.06501 0.67550 0.07091 0.00000 0.00000 67 3PX 0.21092 -0.57731 0.27851 0.00000 0.00000 68 3PY 0.81034 -0.77632 -0.14406 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.18575 -0.01967 70 4XX -0.01908 0.03172 -0.06357 0.00000 0.00000 71 4YY 0.06425 -0.10154 -0.06056 0.00000 0.00000 72 4ZZ -0.06398 -0.12183 0.03297 0.00000 0.00000 73 4XY 0.01488 -0.06174 -0.00402 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.09180 0.17796 75 4YZ 0.00000 0.00000 0.00000 0.26086 0.21770 76 6 H 1S -0.05816 0.12355 -0.06870 0.00000 0.00000 77 2S -0.62065 0.45629 -0.02978 0.00000 0.00000 78 7 O 1S 0.01108 -0.01957 -0.01017 0.00000 0.00000 79 2S 0.17852 -0.10577 -0.13181 0.00000 0.00000 80 2PX -0.20231 0.07324 0.08674 0.00000 0.00000 81 2PY -0.05325 -0.28799 0.29401 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00256 0.07634 83 3S -0.50621 0.61631 0.51741 0.00000 0.00000 84 3PX 0.30109 -0.76349 -0.26956 0.00000 0.00000 85 3PY -0.08151 0.80727 -0.49399 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.07893 -0.36502 87 4XX 0.08833 -0.03878 -0.05092 0.00000 0.00000 88 4YY 0.01546 -0.02763 0.04754 0.00000 0.00000 89 4ZZ 0.04556 0.00053 -0.12973 0.00000 0.00000 90 4XY -0.09085 -0.00501 0.07271 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 -0.01106 -0.38912 92 4YZ 0.00000 0.00000 0.00000 -0.19426 0.12578 93 8 C 1S -0.02550 -0.04714 0.02826 0.00000 0.00000 94 2S -0.50260 -0.73010 0.52207 0.00000 0.00000 95 2PX 0.22753 0.02100 -0.15736 0.00000 0.00000 96 2PY -0.01954 0.02186 -0.00281 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.02197 -0.01971 98 3S 0.37808 1.88326 -0.81170 0.00000 0.00000 99 3PX -0.86742 -0.04780 0.27990 0.00000 0.00000 100 3PY 0.74095 -0.20672 -0.26818 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.06080 0.53676 102 4XX -0.07527 -0.00367 0.07429 0.00000 0.00000 103 4YY 0.05159 -0.12353 -0.01193 0.00000 0.00000 104 4ZZ -0.07687 0.02097 0.02007 0.00000 0.00000 105 4XY 0.00565 -0.00204 -0.00124 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.04313 0.32378 107 4YZ 0.00000 0.00000 0.00000 -0.05923 -0.06009 108 9 C 1S -0.03684 -0.01378 0.01396 0.00000 0.00000 109 2S -0.78327 -0.30768 0.27059 0.00000 0.00000 110 2PX 0.00253 0.13529 -0.07933 0.00000 0.00000 111 2PY -0.01784 0.00266 -0.00193 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00226 -0.06467 113 3S 2.40554 0.22669 -0.64727 0.00000 0.00000 114 3PX 0.05132 -0.16903 0.11684 0.00000 0.00000 115 3PY 0.30218 -0.46537 0.04631 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 -0.09224 -0.30783 117 4XX -0.02203 -0.04786 0.00555 0.00000 0.00000 118 4YY -0.08220 0.02686 0.02512 0.00000 0.00000 119 4ZZ -0.00814 -0.03844 0.00618 0.00000 0.00000 120 4XY -0.03998 0.05931 -0.00407 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 -0.06752 -0.21991 122 4YZ 0.00000 0.00000 0.00000 -0.00223 0.08348 123 10 H 1S -0.20772 0.04121 0.07094 0.00000 0.00000 124 2S -0.40783 0.07196 0.00721 0.00000 0.00000 125 11 H 1S -0.08109 -0.10365 0.06033 0.04053 0.11833 126 2S -0.34594 -0.22738 0.13152 -0.00522 0.07104 127 12 H 1S -0.08109 -0.10365 0.06033 -0.04053 -0.11833 128 2S -0.34594 -0.22738 0.13152 0.00522 -0.07104 129 13 H 1S -0.22517 -0.13478 0.13271 0.01802 0.10631 130 2S -0.14756 -0.26838 0.20454 -0.03213 0.18648 131 14 H 1S -0.22517 -0.13478 0.13271 -0.01802 -0.10631 132 2S -0.14756 -0.26838 0.20454 0.03213 -0.18648 133 15 H 1S -0.05581 -0.53572 -0.44176 0.00000 0.00000 134 2S -0.15418 -0.59996 -0.83613 0.00000 0.00000 135 16 H 1S 0.04760 -0.24165 -0.54662 0.00000 0.00000 136 2S -0.05785 -0.71369 -0.63116 0.00000 0.00000 137 17 H 1S 0.15431 -0.10530 0.24756 -0.05906 -0.02324 138 2S 0.37314 -0.18118 0.32566 0.15679 -0.00929 139 18 H 1S 0.02411 -0.24894 0.00193 0.00000 0.00000 140 2S 0.21827 -0.48561 0.04153 0.00000 0.00000 141 19 H 1S 0.15431 -0.10530 0.24756 0.05906 0.02324 142 2S 0.37314 -0.18118 0.32566 -0.15679 0.00929 91 92 93 94 95 V V V V V Eigenvalues -- 1.16620 1.18922 1.22239 1.26165 1.26529 1 1 C 1S -0.00054 -0.00065 0.00000 0.01635 -0.12063 2 2S 0.06111 0.21529 0.00000 0.26757 -1.65366 3 2PX -0.05876 0.09860 0.00000 0.02774 -0.03075 4 2PY 0.02172 -0.00813 0.00000 0.01411 -0.05328 5 2PZ 0.00000 0.00000 0.10950 0.00000 0.00000 6 3S -0.98030 -0.08403 0.00000 -0.93857 6.45613 7 3PX -0.07184 -0.02909 0.00000 -0.20991 1.55842 8 3PY -0.35830 0.24785 0.00000 -0.13378 0.65155 9 3PZ 0.00000 0.00000 0.06123 0.00000 0.00000 10 4XX -0.00396 -0.03464 0.00000 0.00080 -0.02715 11 4YY -0.01661 0.01171 0.00000 0.00940 -0.05041 12 4ZZ 0.02423 0.04613 0.00000 0.01867 -0.08840 13 4XY -0.00571 0.00959 0.00000 -0.01603 0.13302 14 4XZ 0.00000 0.00000 -0.23593 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.39013 0.00000 0.00000 16 2 C 1S 0.01997 -0.02748 0.00000 -0.00829 0.05200 17 2S 0.49970 -0.37065 0.00000 -0.15964 0.76131 18 2PX 0.20260 0.00631 0.00000 0.01301 -0.19751 19 2PY 0.00889 -0.01872 0.00000 0.00407 -0.18560 20 2PZ 0.00000 0.00000 -0.02698 0.00000 0.00000 21 3S -3.22282 2.51221 0.00000 0.14383 -4.72400 22 3PX -2.62048 1.43839 0.00000 -0.52543 1.98568 23 3PY -0.29565 0.09590 0.00000 -0.02597 1.87145 24 3PZ 0.00000 0.00000 0.02832 0.00000 0.00000 25 4XX -0.08897 -0.01832 0.00000 -0.03194 0.06479 26 4YY 0.13260 -0.05846 0.00000 0.00555 0.00961 27 4ZZ -0.01218 0.06251 0.00000 0.02513 -0.05857 28 4XY 0.02760 -0.08178 0.00000 -0.00910 0.04743 29 4XZ 0.00000 0.00000 0.50720 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.07973 0.00000 0.00000 31 3 C 1S -0.05959 0.01105 0.00000 0.00238 -0.02594 32 2S -1.25101 0.32453 0.00000 0.05643 -0.50128 33 2PX 0.10111 -0.06363 0.00000 0.06847 -0.13348 34 2PY -0.13777 0.25533 0.00000 0.00961 -0.19554 35 2PZ 0.00000 0.00000 -0.10852 0.00000 0.00000 36 3S 7.36595 -1.30452 0.00000 0.30441 2.55672 37 3PX 0.48654 1.10882 0.00000 -0.47195 -0.25403 38 3PY 3.39669 -1.50718 0.00000 0.70791 0.60132 39 3PZ 0.00000 0.00000 -0.04767 0.00000 0.00000 40 4XX -0.04734 -0.00943 0.00000 -0.01182 -0.01583 41 4YY -0.01117 -0.08083 0.00000 0.00335 -0.00923 42 4ZZ 0.01142 0.06310 0.00000 0.00242 -0.00885 43 4XY 0.03216 0.05078 0.00000 0.03011 -0.00009 44 4XZ 0.00000 0.00000 -0.11537 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.40611 0.00000 0.00000 46 4 C 1S 0.03038 0.01412 0.00000 -0.00549 0.02302 47 2S 0.52452 0.07474 0.00000 -0.19805 0.35161 48 2PX -0.02934 -0.21498 0.00000 -0.06695 -0.26547 49 2PY -0.25453 -0.04507 0.00000 0.06853 -0.07809 50 2PZ 0.00000 0.00000 0.03161 0.00000 0.00000 51 3S -4.13142 1.34138 0.00000 0.97141 -0.39142 52 3PX 3.37942 1.82590 0.00000 1.15349 1.84483 53 3PY 0.44000 -0.53891 0.00000 -0.59817 -0.25339 54 3PZ 0.00000 0.00000 -0.05212 0.00000 0.00000 55 4XX 0.10695 0.11435 0.00000 0.00108 0.03852 56 4YY -0.10646 -0.06911 0.00000 -0.01149 0.04525 57 4ZZ 0.00286 0.01511 0.00000 0.02552 -0.06666 58 4XY -0.04187 -0.08150 0.00000 0.04916 -0.03575 59 4XZ 0.00000 0.00000 -0.11825 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.14657 0.00000 0.00000 61 5 O 1S -0.00278 0.01807 0.00000 0.01591 -0.00219 62 2S -0.07443 0.14453 0.00000 0.18910 0.13962 63 2PX 0.39519 0.23223 0.00000 0.16745 -0.25364 64 2PY 0.02122 0.10064 0.00000 -0.03471 -0.06753 65 2PZ 0.00000 0.00000 0.02966 0.00000 0.00000 66 3S 0.34736 -0.51796 0.00000 -0.44372 -0.03224 67 3PX -1.32448 -1.00355 0.00000 -0.69186 0.34190 68 3PY -0.59568 -0.29701 0.00000 0.05554 0.21741 69 3PZ 0.00000 0.00000 0.02161 0.00000 0.00000 70 4XX 0.15285 0.17735 0.00000 0.17649 0.01732 71 4YY -0.06062 -0.02032 0.00000 0.04499 0.08971 72 4ZZ -0.13040 -0.00195 0.00000 -0.06713 -0.03297 73 4XY -0.03997 -0.03557 0.00000 -0.08178 -0.02305 74 4XZ 0.00000 0.00000 -0.03649 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.14443 0.00000 0.00000 76 6 H 1S 0.22085 0.29768 0.00000 0.23910 -0.19722 77 2S 0.57605 0.41038 0.00000 0.10320 -0.10025 78 7 O 1S -0.00185 0.01953 0.00000 0.01839 0.00842 79 2S -0.33463 0.47677 0.00000 0.43447 0.19759 80 2PX -0.01922 -0.44361 0.00000 0.12844 -0.13470 81 2PY 0.06652 -0.08098 0.00000 -0.00855 0.05210 82 2PZ 0.00000 0.00000 -0.05411 0.00000 0.00000 83 3S 0.35540 -1.61330 0.00000 -1.19187 -0.71666 84 3PX 0.23260 1.85619 0.00000 0.29949 0.80379 85 3PY -0.40846 -0.09710 0.00000 -0.18441 -0.27359 86 3PZ 0.00000 0.00000 0.12344 0.00000 0.00000 87 4XX -0.15969 0.16220 0.00000 0.15279 0.07436 88 4YY 0.01756 -0.04250 0.00000 0.21276 0.09577 89 4ZZ -0.10798 0.19106 0.00000 -0.02791 -0.05602 90 4XY 0.00248 -0.15691 0.00000 0.09217 -0.01023 91 4XZ 0.00000 0.00000 -0.12978 0.00000 0.00000 92 4YZ 0.00000 0.00000 -0.13995 0.00000 0.00000 93 8 C 1S 0.02065 0.04224 0.00000 0.09948 0.05240 94 2S 0.35336 0.55485 0.00000 1.17553 0.63211 95 2PX -0.13318 0.02884 0.00000 -0.07532 -0.03497 96 2PY 0.00052 0.15387 0.00000 -0.05103 0.04513 97 2PZ 0.00000 0.00000 0.02089 0.00000 0.00000 98 3S -0.25817 -1.98159 0.00000 -4.41838 -2.05762 99 3PX 1.04851 0.62025 0.00000 -0.77039 0.30518 100 3PY -0.64210 0.04522 0.00000 1.01415 0.09028 101 3PZ 0.00000 0.00000 -0.03805 0.00000 0.00000 102 4XX 0.06071 -0.26464 0.00000 0.13811 -0.01529 103 4YY -0.07898 0.30908 0.00000 -0.16461 0.05178 104 4ZZ 0.05775 -0.02105 0.00000 0.13443 0.01209 105 4XY -0.05790 0.09779 0.00000 -0.05928 0.00191 106 4XZ 0.00000 0.00000 0.16744 0.00000 0.00000 107 4YZ 0.00000 0.00000 -0.04903 0.00000 0.00000 108 9 C 1S 0.05021 -0.00041 0.00000 -0.11524 -0.01574 109 2S 0.71766 0.17672 0.00000 -1.44895 -0.12438 110 2PX -0.13212 -0.03912 0.00000 0.02916 -0.04940 111 2PY -0.01673 0.07623 0.00000 -0.06543 0.00547 112 2PZ 0.00000 0.00000 -0.01949 0.00000 0.00000 113 3S -2.27571 -0.11900 0.00000 5.11863 0.71339 114 3PX 0.40607 0.12114 0.00000 -0.90089 -0.05973 115 3PY -0.23590 0.25499 0.00000 0.93397 0.27173 116 3PZ 0.00000 0.00000 -0.06468 0.00000 0.00000 117 4XX -0.00694 0.14950 0.00000 -0.13416 0.02226 118 4YY 0.09832 -0.21060 0.00000 0.11692 -0.02504 119 4ZZ -0.00185 0.09341 0.00000 -0.14262 -0.01106 120 4XY 0.02716 -0.08641 0.00000 0.02105 -0.02256 121 4XZ 0.00000 0.00000 -0.11479 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.03086 0.00000 0.00000 123 10 H 1S 0.21668 -0.17263 0.00000 -0.35603 -0.08884 124 2S 0.06632 -0.02620 0.00000 -0.40619 -0.12694 125 11 H 1S 0.18436 0.06352 0.05066 -0.43608 -0.03331 126 2S 0.29450 0.13759 -0.00541 -0.42756 0.00658 127 12 H 1S 0.18436 0.06352 -0.05066 -0.43608 -0.03331 128 2S 0.29450 0.13759 0.00541 -0.42756 0.00658 129 13 H 1S 0.14429 0.16452 0.01400 0.35916 0.20763 130 2S 0.07376 0.11787 -0.05461 0.25034 0.19592 131 14 H 1S 0.14429 0.16452 -0.01400 0.35916 0.20763 132 2S 0.07376 0.11787 0.05461 0.25034 0.19592 133 15 H 1S 0.26496 -0.22444 0.00000 0.17133 -0.13080 134 2S 0.42738 -0.48945 0.00000 0.23764 0.02820 135 16 H 1S 0.44684 -0.14225 0.00000 0.05960 -0.04960 136 2S 0.14777 -0.34889 0.00000 -0.14866 -0.15107 137 17 H 1S -0.00040 -0.00085 0.11659 0.05644 -0.41245 138 2S 0.10546 0.01801 -0.05705 0.08153 -0.48665 139 18 H 1S -0.02240 -0.01288 0.00000 0.05904 -0.43961 140 2S 0.03475 0.25261 0.00000 0.06817 -0.54228 141 19 H 1S -0.00040 -0.00085 -0.11659 0.05644 -0.41245 142 2S 0.10546 0.01801 0.05705 0.08153 -0.48665 96 97 98 99 100 V V V V V Eigenvalues -- 1.30070 1.39104 1.41022 1.49454 1.50936 1 1 C 1S 0.00000 0.00470 0.00000 0.00851 0.00000 2 2S 0.00000 -0.00121 0.00000 0.16219 0.00000 3 2PX 0.00000 -0.02299 0.00000 0.00704 0.00000 4 2PY 0.00000 0.01662 0.00000 0.04446 0.00000 5 2PZ 0.02935 0.00000 0.05660 0.00000 -0.01197 6 3S 0.00000 -0.31113 0.00000 -0.56716 0.00000 7 3PX 0.00000 0.00070 0.00000 -0.11686 0.00000 8 3PY 0.00000 -0.30142 0.00000 -0.21661 0.00000 9 3PZ 0.04330 0.00000 0.11685 0.00000 0.00498 10 4XX 0.00000 0.02185 0.00000 0.06883 0.00000 11 4YY 0.00000 -0.00799 0.00000 -0.01356 0.00000 12 4ZZ 0.00000 -0.01259 0.00000 -0.05008 0.00000 13 4XY 0.00000 0.01713 0.00000 -0.10971 0.00000 14 4XZ -0.09810 0.00000 -0.27934 0.00000 0.08512 15 4YZ -0.13004 0.00000 -0.26577 0.00000 0.10508 16 2 C 1S 0.00000 0.01553 0.00000 -0.00746 0.00000 17 2S 0.00000 0.15726 0.00000 0.00570 0.00000 18 2PX 0.00000 -0.03075 0.00000 0.07169 0.00000 19 2PY 0.00000 -0.00944 0.00000 0.05031 0.00000 20 2PZ 0.03576 0.00000 0.12360 0.00000 -0.03754 21 3S 0.00000 -2.86629 0.00000 0.51026 0.00000 22 3PX 0.00000 -1.68885 0.00000 -0.24851 0.00000 23 3PY 0.00000 0.30010 0.00000 0.00711 0.00000 24 3PZ -0.02333 0.00000 -0.05619 0.00000 -0.02150 25 4XX 0.00000 -0.01832 0.00000 -0.06315 0.00000 26 4YY 0.00000 0.04241 0.00000 0.15961 0.00000 27 4ZZ 0.00000 -0.02385 0.00000 -0.07746 0.00000 28 4XY 0.00000 0.07070 0.00000 -0.00911 0.00000 29 4XZ 0.09944 0.00000 -0.01109 0.00000 0.00171 30 4YZ 0.15386 0.00000 0.67125 0.00000 -0.08691 31 3 C 1S 0.00000 -0.02614 0.00000 0.01982 0.00000 32 2S 0.00000 -0.48502 0.00000 -0.20007 0.00000 33 2PX 0.00000 0.12986 0.00000 -0.33752 0.00000 34 2PY 0.00000 -0.20079 0.00000 -0.13820 0.00000 35 2PZ -0.05203 0.00000 0.09414 0.00000 -0.06230 36 3S 0.00000 3.04348 0.00000 -1.74346 0.00000 37 3PX 0.00000 -1.52637 0.00000 -0.34357 0.00000 38 3PY 0.00000 2.84692 0.00000 -0.36413 0.00000 39 3PZ 0.03972 0.00000 0.09835 0.00000 0.08711 40 4XX 0.00000 -0.04442 0.00000 0.07355 0.00000 41 4YY 0.00000 0.10924 0.00000 0.00382 0.00000 42 4ZZ 0.00000 -0.02845 0.00000 -0.12941 0.00000 43 4XY 0.00000 0.01411 0.00000 0.14949 0.00000 44 4XZ 0.09900 0.00000 0.24737 0.00000 0.06322 45 4YZ 0.04251 0.00000 -0.30797 0.00000 0.24571 46 4 C 1S 0.00000 -0.00439 0.00000 -0.00504 0.00000 47 2S 0.00000 -0.11515 0.00000 -0.37284 0.00000 48 2PX 0.00000 -0.19318 0.00000 0.05245 0.00000 49 2PY 0.00000 0.17532 0.00000 -0.03434 0.00000 50 2PZ 0.03822 0.00000 -0.02520 0.00000 0.03125 51 3S 0.00000 -2.15085 0.00000 -0.31476 0.00000 52 3PX 0.00000 1.17860 0.00000 -2.59703 0.00000 53 3PY 0.00000 -1.78907 0.00000 -1.48963 0.00000 54 3PZ 0.11052 0.00000 -0.17603 0.00000 -0.00135 55 4XX 0.00000 -0.03435 0.00000 0.28118 0.00000 56 4YY 0.00000 -0.02289 0.00000 -0.24255 0.00000 57 4ZZ 0.00000 0.00288 0.00000 0.00527 0.00000 58 4XY 0.00000 0.09522 0.00000 0.25230 0.00000 59 4XZ 0.14290 0.00000 0.13363 0.00000 -0.04097 60 4YZ -0.25602 0.00000 0.17354 0.00000 0.03421 61 5 O 1S 0.00000 -0.04905 0.00000 -0.05639 0.00000 62 2S 0.00000 -0.91087 0.00000 -0.45290 0.00000 63 2PX 0.00000 -0.04227 0.00000 -0.18685 0.00000 64 2PY 0.00000 0.13831 0.00000 -0.17002 0.00000 65 2PZ 0.07898 0.00000 -0.06555 0.00000 -0.00209 66 3S 0.00000 3.02856 0.00000 2.15107 0.00000 67 3PX 0.00000 -0.03544 0.00000 0.85012 0.00000 68 3PY 0.00000 -0.85099 0.00000 -0.39860 0.00000 69 3PZ -0.05990 0.00000 0.07804 0.00000 -0.04397 70 4XX 0.00000 -0.11892 0.00000 -0.10032 0.00000 71 4YY 0.00000 -0.28854 0.00000 -0.19879 0.00000 72 4ZZ 0.00000 -0.19206 0.00000 -0.05057 0.00000 73 4XY 0.00000 -0.26777 0.00000 -0.13386 0.00000 74 4XZ 0.12497 0.00000 0.17978 0.00000 0.92475 75 4YZ 0.28169 0.00000 -0.22225 0.00000 -0.00317 76 6 H 1S 0.00000 -0.09185 0.00000 -0.22440 0.00000 77 2S 0.00000 -0.06598 0.00000 -0.12707 0.00000 78 7 O 1S 0.00000 0.01258 0.00000 -0.07446 0.00000 79 2S 0.00000 0.34203 0.00000 -0.69617 0.00000 80 2PX 0.00000 0.31256 0.00000 -0.10649 0.00000 81 2PY 0.00000 0.09128 0.00000 -0.23467 0.00000 82 2PZ 0.08765 0.00000 -0.03061 0.00000 0.04277 83 3S 0.00000 -1.20223 0.00000 2.90245 0.00000 84 3PX 0.00000 -0.99331 0.00000 0.48911 0.00000 85 3PY 0.00000 0.04561 0.00000 1.22396 0.00000 86 3PZ -0.40131 0.00000 0.13233 0.00000 -0.03791 87 4XX 0.00000 0.31713 0.00000 -0.55967 0.00000 88 4YY 0.00000 -0.13467 0.00000 0.13586 0.00000 89 4ZZ 0.00000 0.07356 0.00000 -0.11756 0.00000 90 4XY 0.00000 0.07236 0.00000 -0.04574 0.00000 91 4XZ 0.12164 0.00000 0.01134 0.00000 0.12388 92 4YZ 0.47431 0.00000 -0.05658 0.00000 -0.18397 93 8 C 1S 0.00000 -0.00911 0.00000 0.02313 0.00000 94 2S 0.00000 0.03693 0.00000 0.44357 0.00000 95 2PX 0.00000 -0.12133 0.00000 0.11705 0.00000 96 2PY 0.00000 0.06612 0.00000 0.02553 0.00000 97 2PZ -0.07566 0.00000 0.01079 0.00000 -0.00492 98 3S 0.00000 0.53328 0.00000 -2.25678 0.00000 99 3PX 0.00000 -0.07915 0.00000 0.11624 0.00000 100 3PY 0.00000 -0.32478 0.00000 0.58166 0.00000 101 3PZ 0.40975 0.00000 -0.12539 0.00000 0.01204 102 4XX 0.00000 -0.16980 0.00000 -0.21594 0.00000 103 4YY 0.00000 0.29107 0.00000 0.07094 0.00000 104 4ZZ 0.00000 -0.11125 0.00000 0.09721 0.00000 105 4XY 0.00000 0.27570 0.00000 -0.20036 0.00000 106 4XZ -0.47195 0.00000 0.09820 0.00000 0.01376 107 4YZ 0.12243 0.00000 -0.01336 0.00000 -0.00206 108 9 C 1S 0.00000 -0.02046 0.00000 -0.02004 0.00000 109 2S 0.00000 -0.17426 0.00000 -0.36017 0.00000 110 2PX 0.00000 0.13037 0.00000 0.04548 0.00000 111 2PY 0.00000 0.10108 0.00000 0.01720 0.00000 112 2PZ 0.05205 0.00000 -0.01235 0.00000 -0.00201 113 3S 0.00000 0.25137 0.00000 1.43664 0.00000 114 3PX 0.00000 -0.20751 0.00000 -0.45566 0.00000 115 3PY 0.00000 -0.28196 0.00000 0.26184 0.00000 116 3PZ 0.02327 0.00000 0.02922 0.00000 0.01284 117 4XX 0.00000 0.16670 0.00000 0.15647 0.00000 118 4YY 0.00000 -0.34475 0.00000 -0.22427 0.00000 119 4ZZ 0.00000 0.15713 0.00000 0.05430 0.00000 120 4XY 0.00000 -0.06537 0.00000 -0.17539 0.00000 121 4XZ 0.29361 0.00000 -0.05339 0.00000 0.02506 122 4YZ -0.09358 0.00000 0.02260 0.00000 -0.00932 123 10 H 1S 0.00000 -0.10039 0.00000 -0.06234 0.00000 124 2S 0.00000 0.18024 0.00000 -0.05691 0.00000 125 11 H 1S -0.10429 -0.05739 0.01393 -0.05550 0.00002 126 2S 0.04294 -0.17923 -0.01614 -0.11558 -0.00961 127 12 H 1S 0.10429 -0.05739 -0.01393 -0.05550 -0.00002 128 2S -0.04294 -0.17923 0.01614 -0.11558 0.00961 129 13 H 1S 0.05284 -0.08942 -0.03140 0.05979 -0.03480 130 2S 0.21298 0.06365 -0.03775 0.30510 0.05529 131 14 H 1S -0.05284 -0.08942 0.03140 0.05979 0.03480 132 2S -0.21298 0.06365 0.03775 0.30510 -0.05529 133 15 H 1S 0.00000 0.28581 0.00000 0.03718 0.00000 134 2S 0.00000 0.83633 0.00000 -0.04188 0.00000 135 16 H 1S 0.00000 0.19638 0.00000 -0.24125 0.00000 136 2S 0.00000 0.03530 0.00000 0.06912 0.00000 137 17 H 1S 0.03879 0.02754 0.09956 0.03486 -0.01457 138 2S -0.00004 0.03975 0.02731 0.06285 0.00493 139 18 H 1S 0.00000 0.01188 0.00000 0.01919 0.00000 140 2S 0.00000 -0.15034 0.00000 -0.02805 0.00000 141 19 H 1S -0.03879 0.02754 -0.09956 0.03486 0.01457 142 2S 0.00004 0.03975 -0.02731 0.06285 -0.00493 101 102 103 104 105 V V V V V Eigenvalues -- 1.52080 1.58511 1.62692 1.68938 1.70837 1 1 C 1S -0.00570 -0.01464 0.01241 -0.02097 0.00139 2 2S -0.13250 -0.10006 -0.11006 -0.27670 0.04035 3 2PX -0.01629 0.04924 -0.12758 -0.01226 -0.02895 4 2PY -0.00880 -0.08101 0.03580 0.05509 0.03251 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.46717 0.43911 -0.12031 1.26243 -0.49574 7 3PX 0.13116 -0.10032 0.22649 0.50278 -0.05055 8 3PY 0.09043 0.62198 -0.50269 -0.15344 -0.34872 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00827 -0.38150 0.43981 0.24039 0.14081 11 4YY -0.01890 0.09728 -0.15542 -0.09558 0.00152 12 4ZZ 0.00916 0.28795 -0.29575 -0.13635 -0.12942 13 4XY 0.03722 0.34116 -0.26242 -0.25877 -0.28555 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00640 0.01048 -0.00216 0.01805 0.00058 17 2S 0.03395 0.09416 -0.03438 0.17054 0.03791 18 2PX -0.04817 -0.04127 0.07244 -0.02159 -0.05723 19 2PY -0.03831 0.00183 -0.06019 -0.10242 0.08429 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.91074 -0.11133 -0.21846 -0.71022 0.59526 22 3PX 0.00657 0.73321 -0.85275 0.33506 -0.48604 23 3PY 0.12243 -0.95134 0.81620 1.08256 -0.24146 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.02969 0.06481 0.02412 -0.08660 -0.05888 26 4YY -0.10805 -0.25551 0.07348 0.01359 0.13966 27 4ZZ 0.07724 0.19670 -0.12353 0.12473 -0.13515 28 4XY 0.04837 -0.13933 0.27779 0.09719 -0.12091 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 -0.01224 0.00399 -0.02820 0.01353 -0.01821 32 2S -0.03996 -0.01936 0.09041 0.26024 -0.11646 33 2PX 0.10794 0.22839 0.01371 -0.08916 -0.01674 34 2PY 0.03247 0.05039 0.05298 0.11478 0.08818 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.37621 0.19128 2.69539 0.17012 1.69682 37 3PX -0.50184 0.75642 0.38574 -0.17964 1.46167 38 3PY 0.65067 -0.09918 0.36635 -0.33313 -0.22219 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.12757 0.01556 -0.21739 -0.10364 0.16930 41 4YY 0.07012 -0.16442 0.26945 -0.21086 -0.29394 42 4ZZ 0.13729 0.17408 0.01189 0.38770 0.10083 43 4XY -0.08616 -0.09669 -0.05746 -0.04146 -0.21576 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 0.02125 0.01181 -0.00195 0.03310 0.01492 47 2S 0.42677 0.09588 0.18121 0.46580 0.12976 48 2PX -0.04992 -0.11312 -0.18748 -0.08531 -0.09835 49 2PY -0.05224 -0.06181 -0.15267 -0.01161 -0.10209 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -2.37271 -1.05043 -1.09796 -0.27556 -1.92499 52 3PX 0.01645 0.38839 1.97187 0.04877 -0.42738 53 3PY -1.99914 1.49728 0.93287 0.26206 3.35623 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.06766 -0.14218 0.08642 -0.27550 -0.32536 56 4YY -0.11752 -0.01723 -0.08074 -0.14524 0.34860 57 4ZZ 0.21553 0.22995 -0.03266 0.53580 -0.00118 58 4XY -0.19978 0.01261 -0.30689 0.16515 0.16517 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 O 1S -0.06504 0.02292 0.00505 0.01223 0.05073 62 2S -1.05430 0.39365 0.22965 0.11718 0.47700 63 2PX 0.00990 0.07533 0.17247 -0.02386 -0.02711 64 2PY 0.05864 -0.05072 -0.08845 -0.05722 0.13028 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 3.72002 -1.36942 -0.71258 -0.32689 -2.47070 67 3PX 0.15843 -0.24936 -0.59665 -0.13571 0.13598 68 3PY -1.01405 0.24888 0.13700 0.03276 0.56287 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.44272 -0.02728 -0.00170 0.01575 0.13896 71 4YY -0.38003 0.10913 0.07910 -0.02205 0.28336 72 4ZZ 0.16796 0.16755 0.03105 0.12464 -0.10352 73 4XY 0.16051 0.25608 0.38042 -0.35765 0.04185 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 H 1S -0.14180 0.10370 -0.01258 0.27964 0.01054 77 2S -0.20470 0.10609 0.17293 -0.06945 -0.00776 78 7 O 1S -0.02562 -0.02563 0.01264 0.00304 -0.06579 79 2S -0.54317 -0.19088 -0.02464 0.60553 -1.05563 80 2PX -0.09146 0.28498 0.36632 -0.03499 -0.03913 81 2PY -0.11616 -0.01519 -0.14959 0.29598 0.02917 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 1.40955 1.08929 -0.34797 -1.02883 4.04587 84 3PX 0.73647 -0.88932 -0.52842 -0.35712 -0.59086 85 3PY 0.56877 0.13885 -0.06366 -0.52641 0.37802 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX -0.13389 -0.24821 -0.02823 -0.02716 -0.19878 88 4YY -0.42522 0.09640 0.11415 0.06590 -0.46735 89 4ZZ 0.22307 0.03630 -0.08882 0.27193 0.10539 90 4XY -0.11562 0.04787 0.00297 -0.03160 0.14279 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.05610 0.00249 0.01120 -0.04200 0.05734 94 2S 0.65866 0.06479 0.08749 -0.32075 0.63532 95 2PX 0.15562 -0.16473 -0.17088 -0.18425 0.13689 96 2PY -0.02006 -0.04432 -0.01530 -0.02081 -0.03341 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -3.06067 0.09428 0.08517 1.58151 -2.17351 99 3PX -0.43809 0.43945 0.57146 -0.06799 0.17053 100 3PY 0.92327 -0.06356 -0.30196 -0.07849 0.37906 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.01840 -0.12645 -0.04708 -0.06049 -0.03280 103 4YY -0.04612 0.12793 0.13627 -0.10637 0.00752 104 4ZZ 0.06202 0.04072 -0.03931 0.17321 0.02512 105 4XY -0.03002 -0.18454 -0.08014 -0.21951 0.17017 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.04649 0.00107 0.00301 0.02156 -0.03227 109 2S -0.43494 -0.27102 -0.15770 0.09360 -0.16868 110 2PX -0.10433 0.15233 0.12343 0.02962 -0.06212 111 2PY 0.01811 -0.05178 -0.04171 -0.05047 0.06590 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 2.33833 0.19646 -0.15342 -0.68150 1.13696 114 3PX -0.34925 -0.34663 -0.19695 0.06441 -0.26177 115 3PY 0.71055 -0.21736 -0.24262 -0.21534 0.21998 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.11319 0.19132 0.14090 -0.07133 0.11724 118 4YY 0.23191 -0.33895 -0.22578 0.05274 -0.23531 119 4ZZ -0.13919 0.13577 0.07351 0.02391 0.11639 120 4XY 0.08277 -0.23369 -0.14102 -0.12046 0.04702 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S -0.17744 0.07167 0.04730 0.17549 -0.14221 124 2S -0.24798 0.09833 0.09371 0.05035 -0.06433 125 11 H 1S -0.14189 -0.01514 0.00104 0.04757 -0.11561 126 2S -0.05539 -0.13584 -0.08744 -0.00056 -0.03296 127 12 H 1S -0.14189 -0.01514 0.00104 0.04757 -0.11561 128 2S -0.05539 -0.13584 -0.08744 -0.00056 -0.03296 129 13 H 1S 0.16923 -0.02762 0.04955 -0.22542 0.17524 130 2S 0.24322 -0.04811 -0.06281 -0.13168 0.16828 131 14 H 1S 0.16923 -0.02762 0.04955 -0.22542 0.17524 132 2S 0.24322 -0.04811 -0.06281 -0.13168 0.16828 133 15 H 1S -0.01466 0.10772 -0.35586 0.11138 0.08323 134 2S 0.21764 -0.09507 0.02591 -0.12921 -0.21052 135 16 H 1S 0.14494 0.41772 -0.16549 -0.14500 -0.12957 136 2S 0.03577 0.36511 -0.38043 -0.41732 0.04960 137 17 H 1S -0.02742 -0.08517 0.07573 -0.08149 0.02024 138 2S -0.03541 -0.11494 0.06750 0.00032 0.07274 139 18 H 1S -0.00491 -0.02340 0.05520 -0.07572 -0.06922 140 2S -0.03345 0.26435 -0.25366 -0.21905 -0.05574 141 19 H 1S -0.02742 -0.08517 0.07573 -0.08149 0.02024 142 2S -0.03541 -0.11494 0.06750 0.00032 0.07274 106 107 108 109 110 V V V V V Eigenvalues -- 1.72886 1.74174 1.75443 1.78609 1.79712 1 1 C 1S 0.00000 0.00000 0.04658 0.01709 -0.01400 2 2S 0.00000 0.00000 0.03505 0.10359 0.04102 3 2PX 0.00000 0.00000 -0.24092 -0.04035 0.05653 4 2PY 0.00000 0.00000 -0.14702 -0.04578 0.05480 5 2PZ 0.01601 -0.01152 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -1.80999 -0.81806 0.21830 7 3PX 0.00000 0.00000 -0.58047 -0.18209 0.01345 8 3PY 0.00000 0.00000 0.31800 -0.16190 0.00160 9 3PZ -0.25654 0.28014 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.09470 0.07492 -0.17587 11 4YY 0.00000 0.00000 -0.12272 0.08275 0.00060 12 4ZZ 0.00000 0.00000 -0.00525 -0.16357 0.17677 13 4XY 0.00000 0.00000 0.43805 0.01381 -0.07648 14 4XZ -0.12466 0.12612 0.00000 0.00000 0.00000 15 4YZ -0.28463 0.31321 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.02170 -0.01485 0.00246 17 2S 0.00000 0.00000 -0.58945 -0.36970 0.38007 18 2PX 0.00000 0.00000 0.26636 -0.12648 0.06103 19 2PY 0.00000 0.00000 0.11456 0.13474 -0.06280 20 2PZ 0.00878 -0.00428 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 3.26547 0.24266 -0.11790 22 3PX 0.00000 0.00000 -0.25040 -0.53910 0.11077 23 3PY 0.00000 0.00000 -1.78400 -0.44374 0.06070 24 3PZ 0.29023 -0.33963 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.36728 0.16505 -0.21842 26 4YY 0.00000 0.00000 -0.15967 -0.00813 0.23528 27 4ZZ 0.00000 0.00000 -0.22348 -0.25493 0.02373 28 4XY 0.00000 0.00000 0.31954 -0.08581 -0.06510 29 4XZ 0.00541 -0.00937 0.00000 0.00000 0.00000 30 4YZ -0.23886 0.28144 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00710 -0.01765 -0.01294 32 2S 0.00000 0.00000 0.08225 -0.23403 -0.15421 33 2PX 0.00000 0.00000 -0.11800 0.04817 0.07323 34 2PY 0.00000 0.00000 -0.07018 -0.07020 0.03986 35 2PZ 0.00298 -0.01550 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 -1.23007 0.78259 1.52539 37 3PX 0.00000 0.00000 1.93406 -0.08361 1.14002 38 3PY 0.00000 0.00000 -1.23732 0.95189 -0.36614 39 3PZ -0.33804 0.42213 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 -0.12730 0.15466 0.07421 41 4YY 0.00000 0.00000 0.31134 -0.02659 0.03269 42 4ZZ 0.00000 0.00000 -0.19067 -0.18709 -0.07252 43 4XY 0.00000 0.00000 -0.05000 -0.25725 0.30094 44 4XZ -0.10840 0.10291 0.00000 0.00000 0.00000 45 4YZ -0.45974 0.46927 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00301 -0.01432 0.00206 47 2S 0.00000 0.00000 0.06040 -0.06701 -0.07340 48 2PX 0.00000 0.00000 -0.02633 -0.13022 0.08709 49 2PY 0.00000 0.00000 -0.10359 0.03753 0.02005 50 2PZ 0.09308 -0.08576 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 -0.38224 -0.44912 -0.82893 52 3PX 0.00000 0.00000 -1.15328 0.61873 0.37098 53 3PY 0.00000 0.00000 2.35098 -0.24868 2.29639 54 3PZ 0.35812 -0.46739 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.05748 -0.16618 0.16411 56 4YY 0.00000 0.00000 -0.02900 0.26095 -0.12973 57 4ZZ 0.00000 0.00000 0.11151 -0.15206 -0.16053 58 4XY 0.00000 0.00000 0.10207 0.07497 -0.13738 59 4XZ -0.11447 0.07974 0.00000 0.00000 0.00000 60 4YZ -0.15621 0.11602 0.00000 0.00000 0.00000 61 5 O 1S 0.00000 0.00000 0.02531 0.00330 0.02043 62 2S 0.00000 0.00000 0.45761 -0.23215 0.43142 63 2PX 0.00000 0.00000 -0.04460 -0.01162 -0.07330 64 2PY 0.00000 0.00000 -0.07224 0.19486 -0.09316 65 2PZ 0.05226 -0.06620 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 -1.90034 0.38732 -1.72021 67 3PX 0.00000 0.00000 0.16234 -0.06961 0.23128 68 3PY 0.00000 0.00000 0.55329 -0.27625 0.59782 69 3PZ -0.13887 0.19230 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.16615 0.02822 0.15546 71 4YY 0.00000 0.00000 0.16801 -0.03439 0.20732 72 4ZZ 0.00000 0.00000 -0.10431 -0.09898 -0.12064 73 4XY 0.00000 0.00000 -0.29522 -0.05778 0.06171 74 4XZ 0.05369 -0.08581 0.00000 0.00000 0.00000 75 4YZ 0.06974 -0.22654 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.14293 -0.02121 -0.14809 77 2S 0.00000 0.00000 -0.12837 0.18853 -0.16283 78 7 O 1S 0.00000 0.00000 -0.03816 -0.02021 -0.00770 79 2S 0.00000 0.00000 -0.32133 0.08317 0.05494 80 2PX 0.00000 0.00000 -0.03398 -0.01137 0.45249 81 2PY 0.00000 0.00000 0.06240 0.07588 0.08627 82 2PZ 0.17538 -0.01779 0.00000 0.00000 0.00000 83 3S 0.00000 0.00000 2.00624 -0.03989 0.36686 84 3PX 0.00000 0.00000 -0.35245 0.13337 -1.33567 85 3PY 0.00000 0.00000 0.10698 0.07292 -0.38150 86 3PZ -0.53871 0.03907 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 -0.16674 0.01976 -0.03186 88 4YY 0.00000 0.00000 -0.25745 -0.09333 -0.43468 89 4ZZ 0.00000 0.00000 0.19902 0.02486 0.43581 90 4XY 0.00000 0.00000 -0.04245 -0.10768 -0.22532 91 4XZ -0.09938 -0.38445 0.00000 0.00000 0.00000 92 4YZ -0.43831 0.12238 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00212 0.02236 -0.01840 94 2S 0.00000 0.00000 0.22888 -0.16990 0.22393 95 2PX 0.00000 0.00000 0.01073 -0.22064 -0.36353 96 2PY 0.00000 0.00000 -0.03595 0.20509 -0.05404 97 2PZ -0.01171 0.00946 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 -0.50747 -0.12231 0.54076 99 3PX 0.00000 0.00000 -0.06566 0.50439 -0.02844 100 3PY 0.00000 0.00000 0.28201 -0.54390 -0.16395 101 3PZ 1.16211 0.91581 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 -0.12818 -0.03367 -0.33285 103 4YY 0.00000 0.00000 -0.07470 0.33795 0.19990 104 4ZZ 0.00000 0.00000 0.19086 -0.30680 0.14768 105 4XY 0.00000 0.00000 0.01522 -0.38093 -0.04349 106 4XZ 0.09504 0.28562 0.00000 0.00000 0.00000 107 4YZ 0.11142 0.23712 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 -0.01033 0.02483 -0.00430 109 2S 0.00000 0.00000 0.01535 -0.21297 -0.11923 110 2PX 0.00000 0.00000 -0.05172 0.13359 0.06016 111 2PY 0.00000 0.00000 0.03909 -0.14559 -0.01316 112 2PZ 0.06855 0.04765 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.33570 -0.34446 0.04602 114 3PX 0.00000 0.00000 -0.07406 0.02012 -0.04012 115 3PY 0.00000 0.00000 0.05873 0.18133 -0.03631 116 3PZ -0.68679 -0.62236 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 -0.03724 0.05576 -0.15447 118 4YY 0.00000 0.00000 -0.01355 0.34361 0.30499 119 4ZZ 0.00000 0.00000 0.05257 -0.41218 -0.15384 120 4XY 0.00000 0.00000 0.05902 -0.34707 0.08075 121 4XZ 0.62523 0.53509 0.00000 0.00000 0.00000 122 4YZ -0.15469 -0.06753 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 -0.01945 0.09792 0.00390 124 2S 0.00000 0.00000 -0.02156 -0.07875 0.01457 125 11 H 1S 0.09343 0.12600 -0.05826 0.21961 -0.00783 126 2S 0.20290 0.16991 0.01253 -0.01054 -0.04381 127 12 H 1S -0.09343 -0.12600 -0.05826 0.21961 -0.00783 128 2S -0.20290 -0.16991 0.01253 -0.01054 -0.04381 129 13 H 1S 0.32110 0.36192 -0.07747 0.20498 -0.16799 130 2S 0.34721 0.21255 0.07387 0.00740 0.00459 131 14 H 1S -0.32110 -0.36192 -0.07747 0.20498 -0.16799 132 2S -0.34721 -0.21255 0.07387 0.00740 0.00459 133 15 H 1S 0.00000 0.00000 -0.43999 0.12313 -0.15636 134 2S 0.00000 0.00000 -0.28172 0.29123 -0.28641 135 16 H 1S 0.00000 0.00000 0.27605 0.05266 -0.19231 136 2S 0.00000 0.00000 0.27484 0.10350 0.12026 137 17 H 1S -0.06612 0.08036 0.18076 0.12873 -0.10208 138 2S -0.06426 0.06251 -0.05836 0.02783 0.01509 139 18 H 1S 0.00000 0.00000 0.31808 -0.02844 -0.03330 140 2S 0.00000 0.00000 0.29278 0.03112 0.03146 141 19 H 1S 0.06612 -0.08036 0.18076 0.12873 -0.10208 142 2S 0.06426 -0.06251 -0.05836 0.02783 0.01509 111 112 113 114 115 V V V V V Eigenvalues -- 1.85185 1.87916 1.92611 1.95421 1.96893 1 1 C 1S -0.00430 0.00000 0.00000 0.00052 -0.00648 2 2S -0.09327 0.00000 0.00000 -0.11335 -0.01212 3 2PX -0.04108 0.00000 0.00000 -0.07839 0.02461 4 2PY 0.03556 0.00000 0.00000 0.03210 0.06109 5 2PZ 0.00000 0.02957 -0.00262 0.00000 0.00000 6 3S 0.16603 0.00000 0.00000 -0.00566 0.36224 7 3PX -0.03060 0.00000 0.00000 0.07671 -0.01637 8 3PY 0.21025 0.00000 0.00000 0.25073 0.15217 9 3PZ 0.00000 0.56212 -0.04574 0.00000 0.00000 10 4XX -0.01082 0.00000 0.00000 0.12402 -0.01661 11 4YY -0.22967 0.00000 0.00000 -0.29046 -0.26789 12 4ZZ 0.24008 0.00000 0.00000 0.14535 0.28312 13 4XY 0.08699 0.00000 0.00000 0.36368 -0.01207 14 4XZ 0.00000 -0.01700 -0.01084 0.00000 0.00000 15 4YZ 0.00000 0.59719 -0.05597 0.00000 0.00000 16 2 C 1S 0.01758 0.00000 0.00000 -0.01485 0.02141 17 2S 0.28355 0.00000 0.00000 -0.35375 0.22929 18 2PX 0.22797 0.00000 0.00000 0.05758 -0.01214 19 2PY -0.06506 0.00000 0.00000 0.21961 -0.03281 20 2PZ 0.00000 -0.03119 0.00046 0.00000 0.00000 21 3S 0.51003 0.00000 0.00000 -0.09139 -0.64540 22 3PX 0.13252 0.00000 0.00000 -0.18275 0.02482 23 3PY -0.10354 0.00000 0.00000 -0.15606 0.37860 24 3PZ 0.00000 -0.34266 0.02868 0.00000 0.00000 25 4XX -0.15828 0.00000 0.00000 -0.12054 -0.20424 26 4YY 0.05404 0.00000 0.00000 0.59272 -0.03349 27 4ZZ 0.21635 0.00000 0.00000 -0.48786 0.28943 28 4XY 0.24062 0.00000 0.00000 0.21584 0.19029 29 4XZ 0.00000 0.19623 -0.04582 0.00000 0.00000 30 4YZ 0.00000 0.48060 -0.01569 0.00000 0.00000 31 3 C 1S 0.01879 0.00000 0.00000 -0.01935 0.00308 32 2S 0.29042 0.00000 0.00000 -0.16970 0.21896 33 2PX -0.12555 0.00000 0.00000 0.07868 -0.15579 34 2PY 0.11538 0.00000 0.00000 0.13447 0.12622 35 2PZ 0.00000 0.03029 0.00245 0.00000 0.00000 36 3S -0.74905 0.00000 0.00000 1.77700 -0.82360 37 3PX 0.81463 0.00000 0.00000 0.57053 -0.71270 38 3PY -1.22174 0.00000 0.00000 1.43808 -0.45237 39 3PZ 0.00000 -0.02772 -0.01703 0.00000 0.00000 40 4XX -0.13804 0.00000 0.00000 0.36050 -0.04156 41 4YY -0.00404 0.00000 0.00000 -0.35452 0.12714 42 4ZZ 0.22781 0.00000 0.00000 0.05747 -0.02562 43 4XY 0.28541 0.00000 0.00000 0.26577 0.10546 44 4XZ 0.00000 -0.49266 -0.00688 0.00000 0.00000 45 4YZ 0.00000 -0.10147 -0.02043 0.00000 0.00000 46 4 C 1S 0.01204 0.00000 0.00000 0.02073 -0.03306 47 2S -0.09973 0.00000 0.00000 0.20945 -0.18741 48 2PX 0.02526 0.00000 0.00000 0.10654 0.22862 49 2PY 0.04233 0.00000 0.00000 0.13282 -0.09068 50 2PZ 0.00000 0.15868 0.09606 0.00000 0.00000 51 3S -0.53191 0.00000 0.00000 -1.18929 1.79387 52 3PX -1.39313 0.00000 0.00000 2.23654 -0.39677 53 3PY 1.60035 0.00000 0.00000 -0.34888 -0.87235 54 3PZ 0.00000 0.38940 0.04712 0.00000 0.00000 55 4XX -0.03651 0.00000 0.00000 -0.22847 0.00056 56 4YY -0.11884 0.00000 0.00000 0.10329 0.37307 57 4ZZ 0.21714 0.00000 0.00000 -0.00524 -0.42469 58 4XY 0.13527 0.00000 0.00000 0.04748 -0.17938 59 4XZ 0.00000 0.10586 -0.02482 0.00000 0.00000 60 4YZ 0.00000 0.00827 0.21003 0.00000 0.00000 61 5 O 1S 0.01456 0.00000 0.00000 0.01164 0.00426 62 2S 0.38976 0.00000 0.00000 -0.01667 -0.37648 63 2PX -0.01744 0.00000 0.00000 0.10264 -0.02051 64 2PY -0.07237 0.00000 0.00000 0.08210 0.22069 65 2PZ 0.00000 0.06117 0.03382 0.00000 0.00000 66 3S -1.37189 0.00000 0.00000 0.10859 0.62596 67 3PX 0.11425 0.00000 0.00000 -0.72524 0.17067 68 3PY 0.26997 0.00000 0.00000 -0.22620 -0.19896 69 3PZ 0.00000 -0.21129 -0.13383 0.00000 0.00000 70 4XX 0.08076 0.00000 0.00000 -0.29453 0.04027 71 4YY 0.06543 0.00000 0.00000 -0.01267 0.00325 72 4ZZ 0.03364 0.00000 0.00000 0.32529 -0.16624 73 4XY -0.09766 0.00000 0.00000 0.23991 -0.09655 74 4XZ 0.00000 -0.04709 -0.01170 0.00000 0.00000 75 4YZ 0.00000 0.36302 0.37581 0.00000 0.00000 76 6 H 1S 0.09635 0.00000 0.00000 0.31640 -0.09541 77 2S 0.13729 0.00000 0.00000 0.07873 -0.02411 78 7 O 1S -0.00940 0.00000 0.00000 0.01801 -0.00857 79 2S -0.59454 0.00000 0.00000 0.39036 -0.09498 80 2PX -0.06789 0.00000 0.00000 -0.04710 -0.07736 81 2PY -0.08351 0.00000 0.00000 0.05138 -0.01798 82 2PZ 0.00000 0.09464 -0.09294 0.00000 0.00000 83 3S 1.91108 0.00000 0.00000 -1.46522 0.16417 84 3PX -0.79703 0.00000 0.00000 0.27809 1.28936 85 3PY 0.46791 0.00000 0.00000 -0.34412 -0.01156 86 3PZ 0.00000 -0.33438 0.30542 0.00000 0.00000 87 4XX 0.03730 0.00000 0.00000 0.10427 0.11543 88 4YY -0.12323 0.00000 0.00000 0.03981 -0.30966 89 4ZZ -0.06025 0.00000 0.00000 0.04956 0.04869 90 4XY 0.17640 0.00000 0.00000 -0.03175 0.12483 91 4XZ 0.00000 0.17039 0.53749 0.00000 0.00000 92 4YZ 0.00000 -0.35569 0.32676 0.00000 0.00000 93 8 C 1S 0.02088 0.00000 0.00000 0.00308 0.03944 94 2S -0.31077 0.00000 0.00000 0.05673 0.07857 95 2PX 0.06554 0.00000 0.00000 -0.04797 0.08715 96 2PY 0.10879 0.00000 0.00000 -0.02885 0.13899 97 2PZ 0.00000 -0.01556 -0.04613 0.00000 0.00000 98 3S 0.12631 0.00000 0.00000 0.02801 -1.30266 99 3PX -0.26705 0.00000 0.00000 0.21109 0.43052 100 3PY -0.56376 0.00000 0.00000 -0.00697 0.66839 101 3PZ 0.00000 0.09893 -0.30761 0.00000 0.00000 102 4XX 0.28393 0.00000 0.00000 0.00328 0.15031 103 4YY 0.33954 0.00000 0.00000 -0.03398 -0.41463 104 4ZZ -0.60821 0.00000 0.00000 0.05544 0.23299 105 4XY 0.11807 0.00000 0.00000 -0.01317 -0.33076 106 4XZ 0.00000 -0.11604 0.61625 0.00000 0.00000 107 4YZ 0.00000 -0.15533 -0.17527 0.00000 0.00000 108 9 C 1S 0.00230 0.00000 0.00000 0.00211 -0.00238 109 2S -0.22231 0.00000 0.00000 0.01876 -0.02776 110 2PX 0.11146 0.00000 0.00000 -0.00330 -0.09853 111 2PY -0.05971 0.00000 0.00000 -0.00802 -0.02700 112 2PZ 0.00000 0.01035 -0.07666 0.00000 0.00000 113 3S 0.09025 0.00000 0.00000 -0.12347 0.47716 114 3PX 0.07265 0.00000 0.00000 -0.00025 -0.44254 115 3PY 0.24703 0.00000 0.00000 -0.09160 0.03935 116 3PZ 0.00000 -0.02915 -0.29424 0.00000 0.00000 117 4XX 0.15287 0.00000 0.00000 -0.01633 -0.06194 118 4YY 0.16495 0.00000 0.00000 -0.05334 -0.21704 119 4ZZ -0.31636 0.00000 0.00000 0.07320 0.26724 120 4XY -0.06894 0.00000 0.00000 0.00021 -0.49328 121 4XZ 0.00000 0.05452 0.32738 0.00000 0.00000 122 4YZ 0.00000 -0.07041 0.40255 0.00000 0.00000 123 10 H 1S -0.13519 0.00000 0.00000 0.03334 0.33997 124 2S -0.00645 0.00000 0.00000 0.00390 -0.05306 125 11 H 1S 0.13267 -0.02700 0.33324 -0.02066 -0.08818 126 2S -0.03070 0.02207 0.02031 -0.00177 0.00912 127 12 H 1S 0.13267 0.02700 -0.33324 -0.02066 -0.08818 128 2S -0.03070 -0.02207 -0.02031 -0.00177 0.00912 129 13 H 1S 0.29607 -0.06648 -0.13737 -0.01045 0.06974 130 2S 0.02194 0.06415 -0.09370 -0.06791 -0.02599 131 14 H 1S 0.29607 0.06648 0.13737 -0.01045 0.06974 132 2S 0.02194 -0.06415 0.09370 -0.06791 -0.02599 133 15 H 1S -0.14963 0.00000 0.00000 0.44244 -0.10831 134 2S -0.35046 0.00000 0.00000 0.28302 -0.04797 135 16 H 1S -0.02258 0.00000 0.00000 -0.44217 0.02343 136 2S 0.01370 0.00000 0.00000 0.16409 -0.06816 137 17 H 1S -0.11832 0.29101 -0.02097 -0.01940 -0.15367 138 2S -0.03069 0.10334 -0.00860 -0.04012 -0.01268 139 18 H 1S 0.20433 0.00000 0.00000 0.27313 0.21675 140 2S 0.01725 0.00000 0.00000 0.08538 -0.08457 141 19 H 1S -0.11832 -0.29101 0.02097 -0.01940 -0.15367 142 2S -0.03069 -0.10334 0.00860 -0.04012 -0.01268 116 117 118 119 120 V V V V V Eigenvalues -- 2.03331 2.07082 2.10123 2.13231 2.16353 1 1 C 1S -0.01002 0.00000 0.00000 0.00918 0.00971 2 2S -0.13114 0.00000 0.00000 0.08332 0.10849 3 2PX 0.02476 0.00000 0.00000 -0.03792 -0.01465 4 2PY 0.05561 0.00000 0.00000 0.01334 0.06916 5 2PZ 0.00000 0.02749 -0.10120 0.00000 0.00000 6 3S 0.61730 0.00000 0.00000 -0.30659 -0.12572 7 3PX 0.21634 0.00000 0.00000 -0.27510 -0.35681 8 3PY 0.16392 0.00000 0.00000 -0.10561 0.16716 9 3PZ 0.00000 0.07513 -0.33062 0.00000 0.00000 10 4XX 0.34188 0.00000 0.00000 -0.21183 -0.02148 11 4YY -0.42101 0.00000 0.00000 -0.12966 -0.67023 12 4ZZ 0.08129 0.00000 0.00000 0.34423 0.69631 13 4XY 0.09393 0.00000 0.00000 -0.25990 -0.28210 14 4XZ 0.00000 -0.18504 0.55473 0.00000 0.00000 15 4YZ 0.00000 0.10345 -0.50363 0.00000 0.00000 16 2 C 1S 0.04527 0.00000 0.00000 -0.01025 -0.01138 17 2S 0.11995 0.00000 0.00000 0.09444 0.01312 18 2PX 0.02991 0.00000 0.00000 -0.24958 -0.40976 19 2PY 0.09388 0.00000 0.00000 -0.07204 0.01726 20 2PZ 0.00000 0.00532 -0.05891 0.00000 0.00000 21 3S -1.41749 0.00000 0.00000 -0.45074 -0.69363 22 3PX -0.22725 0.00000 0.00000 -0.46921 -0.25225 23 3PY 0.57077 0.00000 0.00000 0.15442 0.35216 24 3PZ 0.00000 -0.01168 0.00292 0.00000 0.00000 25 4XX -0.10545 0.00000 0.00000 -0.01971 -0.00153 26 4YY -0.33665 0.00000 0.00000 0.08046 0.03251 27 4ZZ 0.43518 0.00000 0.00000 -0.07595 -0.15689 28 4XY 0.21701 0.00000 0.00000 0.06533 -0.02497 29 4XZ 0.00000 -0.01336 -0.36206 0.00000 0.00000 30 4YZ 0.00000 0.00462 0.24240 0.00000 0.00000 31 3 C 1S 0.03091 0.00000 0.00000 -0.03433 -0.03113 32 2S 0.28819 0.00000 0.00000 -0.25887 -0.23753 33 2PX -0.36795 0.00000 0.00000 0.05566 0.04954 34 2PY 0.05756 0.00000 0.00000 0.01616 -0.00917 35 2PZ 0.00000 -0.02020 0.08803 0.00000 0.00000 36 3S -1.47386 0.00000 0.00000 1.84019 1.09835 37 3PX -1.64072 0.00000 0.00000 -0.04914 -0.90921 38 3PY -0.33794 0.00000 0.00000 0.63846 0.26634 39 3PZ 0.00000 -0.02920 0.09080 0.00000 0.00000 40 4XX 0.02708 0.00000 0.00000 0.00744 0.09454 41 4YY -0.30206 0.00000 0.00000 0.36793 0.19923 42 4ZZ 0.29745 0.00000 0.00000 -0.33230 -0.31466 43 4XY -0.23680 0.00000 0.00000 -0.02178 -0.41809 44 4XZ 0.00000 -0.13180 -0.17454 0.00000 0.00000 45 4YZ 0.00000 -0.13948 0.26827 0.00000 0.00000 46 4 C 1S -0.05153 0.00000 0.00000 0.01040 0.01188 47 2S -0.47546 0.00000 0.00000 0.31103 0.00036 48 2PX -0.13259 0.00000 0.00000 0.14279 -0.25384 49 2PY -0.04980 0.00000 0.00000 -0.10485 0.06224 50 2PZ 0.00000 0.06825 0.10107 0.00000 0.00000 51 3S 2.02758 0.00000 0.00000 -0.36937 -0.40156 52 3PX -1.39409 0.00000 0.00000 1.20501 -0.00063 53 3PY -1.04519 0.00000 0.00000 -0.04119 -0.17939 54 3PZ 0.00000 0.01920 0.12536 0.00000 0.00000 55 4XX 0.08820 0.00000 0.00000 -0.16929 -0.08650 56 4YY 0.31167 0.00000 0.00000 0.13989 -0.07039 57 4ZZ -0.39975 0.00000 0.00000 -0.01724 0.22567 58 4XY 0.25681 0.00000 0.00000 -0.09858 0.08151 59 4XZ 0.00000 -0.32396 0.28182 0.00000 0.00000 60 4YZ 0.00000 0.23350 0.29899 0.00000 0.00000 61 5 O 1S 0.00224 0.00000 0.00000 0.01193 -0.00808 62 2S -0.34917 0.00000 0.00000 0.08007 0.02164 63 2PX 0.01658 0.00000 0.00000 0.06238 -0.00926 64 2PY 0.17087 0.00000 0.00000 0.04709 -0.05849 65 2PZ 0.00000 0.02550 0.03345 0.00000 0.00000 66 3S 0.67146 0.00000 0.00000 -0.25726 0.20477 67 3PX 0.19361 0.00000 0.00000 -0.51459 0.02217 68 3PY -0.20412 0.00000 0.00000 -0.09236 -0.01940 69 3PZ 0.00000 -0.12058 -0.18046 0.00000 0.00000 70 4XX 0.05236 0.00000 0.00000 -0.28506 0.02323 71 4YY 0.00348 0.00000 0.00000 0.06645 -0.05503 72 4ZZ -0.14084 0.00000 0.00000 0.23507 0.00866 73 4XY 0.12861 0.00000 0.00000 -0.14767 -0.02968 74 4XZ 0.00000 0.06720 -0.06580 0.00000 0.00000 75 4YZ 0.00000 0.27283 0.39825 0.00000 0.00000 76 6 H 1S -0.15526 0.00000 0.00000 0.42940 -0.01757 77 2S 0.03476 0.00000 0.00000 -0.00123 0.03775 78 7 O 1S -0.01989 0.00000 0.00000 -0.00771 -0.00156 79 2S -0.04221 0.00000 0.00000 0.22459 -0.04626 80 2PX 0.05756 0.00000 0.00000 -0.02396 -0.02206 81 2PY 0.03044 0.00000 0.00000 0.04860 0.00225 82 2PZ 0.00000 0.01490 0.03606 0.00000 0.00000 83 3S 0.20626 0.00000 0.00000 -0.64812 0.14331 84 3PX 0.08577 0.00000 0.00000 0.57120 -0.43683 85 3PY 0.24292 0.00000 0.00000 -0.33168 0.18808 86 3PZ 0.00000 0.11462 -0.13343 0.00000 0.00000 87 4XX -0.12249 0.00000 0.00000 -0.05072 -0.04757 88 4YY 0.23916 0.00000 0.00000 -0.01515 0.19184 89 4ZZ -0.17966 0.00000 0.00000 0.00193 -0.10088 90 4XY -0.06483 0.00000 0.00000 0.14039 -0.13611 91 4XZ 0.00000 0.06290 0.06372 0.00000 0.00000 92 4YZ 0.00000 0.19686 -0.18849 0.00000 0.00000 93 8 C 1S -0.01668 0.00000 0.00000 0.00748 -0.01313 94 2S 0.05775 0.00000 0.00000 0.04426 0.00680 95 2PX 0.05828 0.00000 0.00000 0.06912 -0.04540 96 2PY -0.02978 0.00000 0.00000 0.02046 -0.05963 97 2PZ 0.00000 0.10463 0.03123 0.00000 0.00000 98 3S 0.04404 0.00000 0.00000 -0.28920 0.36701 99 3PX -0.10261 0.00000 0.00000 0.08579 0.02240 100 3PY 0.01557 0.00000 0.00000 0.16820 -0.28547 101 3PZ 0.00000 0.12211 0.04021 0.00000 0.00000 102 4XX -0.42593 0.00000 0.00000 -0.03583 -0.03485 103 4YY 0.20053 0.00000 0.00000 -0.19249 0.21442 104 4ZZ 0.19970 0.00000 0.00000 0.23744 -0.18435 105 4XY -0.01738 0.00000 0.00000 -0.12826 0.10088 106 4XZ 0.00000 0.22734 0.04327 0.00000 0.00000 107 4YZ 0.00000 0.90358 0.02233 0.00000 0.00000 108 9 C 1S 0.00081 0.00000 0.00000 0.00229 0.00369 109 2S 0.05540 0.00000 0.00000 0.04074 0.00948 110 2PX 0.02134 0.00000 0.00000 0.02916 0.00771 111 2PY 0.04124 0.00000 0.00000 0.06726 -0.04555 112 2PZ 0.00000 0.06778 0.05433 0.00000 0.00000 113 3S -0.04434 0.00000 0.00000 0.04021 -0.26430 114 3PX 0.25190 0.00000 0.00000 0.27636 -0.01706 115 3PY 0.11158 0.00000 0.00000 0.26803 -0.22068 116 3PZ 0.00000 0.13031 0.11520 0.00000 0.00000 117 4XX 0.08652 0.00000 0.00000 0.77457 -0.43354 118 4YY 0.15551 0.00000 0.00000 -0.20815 0.12628 119 4ZZ -0.24148 0.00000 0.00000 -0.56293 0.30912 120 4XY 0.30936 0.00000 0.00000 0.25083 -0.00499 121 4XZ 0.00000 -0.33818 -0.06121 0.00000 0.00000 122 4YZ 0.00000 -0.16790 -0.39254 0.00000 0.00000 123 10 H 1S -0.25493 0.00000 0.00000 -0.56572 0.25745 124 2S -0.03245 0.00000 0.00000 0.01818 -0.00877 125 11 H 1S 0.08719 -0.17314 -0.23153 0.30087 -0.15605 126 2S 0.02163 -0.00212 0.04179 -0.01548 0.01474 127 12 H 1S 0.08719 0.17314 0.23153 0.30087 -0.15605 128 2S 0.02163 0.00212 -0.04179 -0.01548 0.01474 129 13 H 1S -0.14490 0.50028 0.04439 -0.04923 0.02443 130 2S 0.08058 -0.14469 -0.00346 -0.03446 0.03211 131 14 H 1S -0.14490 -0.50028 -0.04439 -0.04923 0.02443 132 2S 0.08058 0.14469 0.00346 -0.03446 0.03211 133 15 H 1S 0.25884 0.00000 0.00000 -0.27107 -0.21427 134 2S -0.02428 0.00000 0.00000 0.18386 0.10837 135 16 H 1S 0.23591 0.00000 0.00000 -0.02822 -0.04430 136 2S -0.20145 0.00000 0.00000 -0.04273 -0.12739 137 17 H 1S -0.09851 0.12765 -0.46251 -0.13743 -0.31379 138 2S -0.01506 -0.02283 0.05630 0.02766 0.03034 139 18 H 1S 0.29306 0.00000 0.00000 0.10698 0.51769 140 2S -0.18114 0.00000 0.00000 -0.06079 -0.15508 141 19 H 1S -0.09851 -0.12765 0.46251 -0.13743 -0.31379 142 2S -0.01506 0.02283 -0.05630 0.02766 0.03034 121 122 123 124 125 V V V V V Eigenvalues -- 2.16735 2.18279 2.19277 2.31773 2.34765 1 1 C 1S 0.00000 0.00179 0.00000 0.00000 -0.04426 2 2S 0.00000 -0.05710 0.00000 0.00000 -0.14977 3 2PX 0.00000 -0.05966 0.00000 0.00000 0.17915 4 2PY 0.00000 -0.04201 0.00000 0.00000 0.08252 5 2PZ -0.04847 0.00000 -0.02086 0.01648 0.00000 6 3S 0.00000 -0.31661 0.00000 0.00000 1.47149 7 3PX 0.00000 0.00709 0.00000 0.00000 0.73929 8 3PY 0.00000 -0.37644 0.00000 0.00000 0.24935 9 3PZ -0.10541 0.00000 0.01813 0.05840 0.00000 10 4XX 0.00000 -0.04387 0.00000 0.00000 0.60835 11 4YY 0.00000 0.19254 0.00000 0.00000 -0.48242 12 4ZZ 0.00000 -0.14470 0.00000 0.00000 -0.17180 13 4XY 0.00000 -0.19826 0.00000 0.00000 0.13793 14 4XZ 0.54073 0.00000 0.64587 -0.08090 0.00000 15 4YZ -0.15589 0.00000 0.06887 0.11580 0.00000 16 2 C 1S 0.00000 0.01971 0.00000 0.00000 0.04637 17 2S 0.00000 0.20729 0.00000 0.00000 0.12385 18 2PX 0.00000 -0.01320 0.00000 0.00000 0.08610 19 2PY 0.00000 -0.05465 0.00000 0.00000 0.09693 20 2PZ -0.03687 0.00000 0.01149 0.06197 0.00000 21 3S 0.00000 -0.95408 0.00000 0.00000 -2.25406 22 3PX 0.00000 -1.08683 0.00000 0.00000 0.29437 23 3PY 0.00000 -0.02228 0.00000 0.00000 0.73456 24 3PZ -0.01263 0.00000 0.04926 0.05413 0.00000 25 4XX 0.00000 0.06219 0.00000 0.00000 0.00955 26 4YY 0.00000 -0.25031 0.00000 0.00000 -0.36806 27 4ZZ 0.00000 0.23080 0.00000 0.00000 0.29937 28 4XY 0.00000 0.14524 0.00000 0.00000 -0.40906 29 4XZ 0.14572 0.00000 0.71832 0.27345 0.00000 30 4YZ 0.21639 0.00000 0.04631 -0.25700 0.00000 31 3 C 1S 0.00000 -0.02430 0.00000 0.00000 -0.03575 32 2S 0.00000 -0.44387 0.00000 0.00000 -0.46378 33 2PX 0.00000 -0.21571 0.00000 0.00000 0.04320 34 2PY 0.00000 -0.08929 0.00000 0.00000 -0.13346 35 2PZ -0.01595 0.00000 -0.08655 0.01406 0.00000 36 3S 0.00000 3.16189 0.00000 0.00000 2.44890 37 3PX 0.00000 0.75542 0.00000 0.00000 -0.11652 38 3PY 0.00000 1.08152 0.00000 0.00000 0.73057 39 3PZ -0.00318 0.00000 -0.12793 -0.02943 0.00000 40 4XX 0.00000 0.03208 0.00000 0.00000 0.33312 41 4YY 0.00000 0.19491 0.00000 0.00000 -0.16490 42 4ZZ 0.00000 -0.16930 0.00000 0.00000 -0.25656 43 4XY 0.00000 0.13436 0.00000 0.00000 0.04643 44 4XZ -0.15571 0.00000 0.26687 0.63357 0.00000 45 4YZ -0.11511 0.00000 -0.35049 0.10212 0.00000 46 4 C 1S 0.00000 -0.01835 0.00000 0.00000 0.00233 47 2S 0.00000 0.07300 0.00000 0.00000 0.49689 48 2PX 0.00000 -0.05464 0.00000 0.00000 0.27735 49 2PY 0.00000 0.02305 0.00000 0.00000 0.09627 50 2PZ 0.02484 0.00000 -0.02785 0.08441 0.00000 51 3S 0.00000 -0.93448 0.00000 0.00000 -0.20708 52 3PX 0.00000 1.70137 0.00000 0.00000 1.34148 53 3PY 0.00000 1.31222 0.00000 0.00000 0.47311 54 3PZ -0.01702 0.00000 -0.01847 0.13424 0.00000 55 4XX 0.00000 -0.05678 0.00000 0.00000 0.26984 56 4YY 0.00000 0.20418 0.00000 0.00000 -0.23952 57 4ZZ 0.00000 -0.36482 0.00000 0.00000 -0.18774 58 4XY 0.00000 0.35656 0.00000 0.00000 -0.01450 59 4XZ -0.15110 0.00000 -0.07194 0.77731 0.00000 60 4YZ -0.05387 0.00000 -0.21776 0.10920 0.00000 61 5 O 1S 0.00000 0.04660 0.00000 0.00000 0.01176 62 2S 0.00000 0.52626 0.00000 0.00000 0.31280 63 2PX 0.00000 0.14994 0.00000 0.00000 -0.00382 64 2PY 0.00000 0.07018 0.00000 0.00000 -0.10554 65 2PZ 0.00310 0.00000 -0.00956 0.02105 0.00000 66 3S 0.00000 -1.97433 0.00000 0.00000 -0.81364 67 3PX 0.00000 -1.18683 0.00000 0.00000 -0.19460 68 3PY 0.00000 0.11327 0.00000 0.00000 0.38930 69 3PZ 0.00949 0.00000 0.08530 -0.10760 0.00000 70 4XX 0.00000 -0.63172 0.00000 0.00000 0.03327 71 4YY 0.00000 0.18380 0.00000 0.00000 -0.10762 72 4ZZ 0.00000 0.65219 0.00000 0.00000 0.19268 73 4XY 0.00000 -0.09538 0.00000 0.00000 0.09729 74 4XZ 0.03262 0.00000 0.00587 -0.18124 0.00000 75 4YZ -0.04417 0.00000 -0.20951 0.17390 0.00000 76 6 H 1S 0.00000 1.03738 0.00000 0.00000 0.03856 77 2S 0.00000 0.10795 0.00000 0.00000 -0.07004 78 7 O 1S 0.00000 0.01365 0.00000 0.00000 0.05047 79 2S 0.00000 0.04054 0.00000 0.00000 0.63277 80 2PX 0.00000 -0.00275 0.00000 0.00000 0.08228 81 2PY 0.00000 0.00257 0.00000 0.00000 0.03496 82 2PZ 0.02079 0.00000 -0.02600 0.04642 0.00000 83 3S 0.00000 -0.28341 0.00000 0.00000 -2.20328 84 3PX 0.00000 -0.28988 0.00000 0.00000 -0.51386 85 3PY 0.00000 -0.12012 0.00000 0.00000 -0.90111 86 3PZ -0.06522 0.00000 0.09543 -0.32571 0.00000 87 4XX 0.00000 0.06710 0.00000 0.00000 -0.11995 88 4YY 0.00000 0.02323 0.00000 0.00000 -0.20201 89 4ZZ 0.00000 0.08874 0.00000 0.00000 0.52252 90 4XY 0.00000 -0.02384 0.00000 0.00000 -0.05040 91 4XZ -0.14145 0.00000 0.21819 0.34081 0.00000 92 4YZ -0.09235 0.00000 0.14861 -0.47349 0.00000 93 8 C 1S 0.00000 0.00553 0.00000 0.00000 -0.03965 94 2S 0.00000 0.10440 0.00000 0.00000 0.01295 95 2PX 0.00000 -0.07340 0.00000 0.00000 -0.29865 96 2PY 0.00000 -0.02851 0.00000 0.00000 -0.12141 97 2PZ -0.01138 0.00000 0.00995 0.01522 0.00000 98 3S 0.00000 0.00611 0.00000 0.00000 1.23474 99 3PX 0.00000 0.27691 0.00000 0.00000 -0.32589 100 3PY 0.00000 -0.24582 0.00000 0.00000 -0.18729 101 3PZ 0.24879 0.00000 -0.15578 0.25417 0.00000 102 4XX 0.00000 -0.11431 0.00000 0.00000 0.53446 103 4YY 0.00000 0.21054 0.00000 0.00000 -0.27963 104 4ZZ 0.00000 -0.09534 0.00000 0.00000 -0.31845 105 4XY 0.00000 0.06242 0.00000 0.00000 0.12186 106 4XZ -0.30912 0.00000 0.27419 -0.07441 0.00000 107 4YZ 0.35402 0.00000 -0.02310 0.33259 0.00000 108 9 C 1S 0.00000 0.00167 0.00000 0.00000 0.00674 109 2S 0.00000 -0.04413 0.00000 0.00000 -0.04341 110 2PX 0.00000 0.01534 0.00000 0.00000 0.03757 111 2PY 0.00000 -0.04008 0.00000 0.00000 -0.01998 112 2PZ -0.07307 0.00000 0.03912 0.01291 0.00000 113 3S 0.00000 -0.16664 0.00000 0.00000 -0.22775 114 3PX 0.00000 -0.07633 0.00000 0.00000 0.05462 115 3PY 0.00000 -0.18660 0.00000 0.00000 -0.09049 116 3PZ -0.29289 0.00000 0.15087 -0.14082 0.00000 117 4XX 0.00000 -0.34238 0.00000 0.00000 0.22091 118 4YY 0.00000 0.11380 0.00000 0.00000 -0.15627 119 4ZZ 0.00000 0.24255 0.00000 0.00000 -0.02341 120 4XY 0.00000 -0.04891 0.00000 0.00000 0.00454 121 4XZ -0.00796 0.00000 -0.03271 -0.05167 0.00000 122 4YZ 0.83682 0.00000 -0.39680 0.17943 0.00000 123 10 H 1S 0.00000 0.22068 0.00000 0.00000 -0.07457 124 2S 0.00000 -0.01047 0.00000 0.00000 0.09534 125 11 H 1S 0.46019 -0.12927 -0.22492 0.09290 0.04841 126 2S -0.08008 0.00116 0.03784 0.00894 -0.04725 127 12 H 1S -0.46019 -0.12927 0.22492 -0.09290 0.04841 128 2S 0.08008 0.00116 -0.03784 -0.00894 -0.04725 129 13 H 1S 0.18105 0.04024 -0.02322 0.20156 0.05212 130 2S 0.00583 -0.01502 -0.03826 -0.00298 -0.19105 131 14 H 1S -0.18105 0.04024 0.02322 -0.20156 0.05212 132 2S -0.00583 -0.01502 0.03826 0.00298 -0.19105 133 15 H 1S 0.00000 -0.14349 0.00000 0.00000 0.04454 134 2S 0.00000 0.20522 0.00000 0.00000 -0.01542 135 16 H 1S 0.00000 0.27998 0.00000 0.00000 0.23942 136 2S 0.00000 -0.04662 0.00000 0.00000 -0.19702 137 17 H 1S -0.29292 0.05337 -0.23596 0.07964 -0.06709 138 2S 0.07661 0.03632 0.10841 -0.00432 0.01274 139 18 H 1S 0.00000 -0.20088 0.00000 0.00000 0.18187 140 2S 0.00000 -0.04669 0.00000 0.00000 -0.13711 141 19 H 1S 0.29292 0.05337 0.23596 -0.07964 -0.06709 142 2S -0.07661 0.03632 -0.10841 0.00432 0.01274 126 127 128 129 130 V V V V V Eigenvalues -- 2.41347 2.43188 2.44975 2.55246 2.58296 1 1 C 1S 0.00788 0.00000 -0.00176 -0.06039 -0.01222 2 2S -0.03592 0.00000 -0.07588 -0.05376 0.08395 3 2PX -0.07940 0.00000 -0.04763 0.25612 0.08905 4 2PY -0.03472 0.00000 -0.02133 0.12686 0.04837 5 2PZ 0.00000 0.01228 0.00000 0.00000 0.00000 6 3S -0.27824 0.00000 -0.00317 1.51211 0.26822 7 3PX -0.08686 0.00000 0.07659 0.80809 0.11435 8 3PY -0.30062 0.00000 -0.25693 0.22452 0.07531 9 3PZ 0.00000 0.02550 0.00000 0.00000 0.00000 10 4XX -0.21548 0.00000 -0.03417 0.46483 0.05692 11 4YY 0.24658 0.00000 0.06477 -0.23214 -0.04708 12 4ZZ -0.03015 0.00000 -0.03923 -0.34155 -0.05964 13 4XY -0.10652 0.00000 -0.12930 0.32788 0.13178 14 4XZ 0.00000 0.04807 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.07573 0.00000 0.00000 0.00000 16 2 C 1S 0.01700 0.00000 0.02152 0.06530 0.00696 17 2S 0.01188 0.00000 0.06383 0.13386 0.01277 18 2PX -0.22736 0.00000 -0.18226 0.20613 0.05344 19 2PY 0.04521 0.00000 0.04364 0.04953 0.01518 20 2PZ 0.00000 0.04589 0.00000 0.00000 0.00000 21 3S -1.04880 0.00000 -1.61626 -2.26667 -0.71852 22 3PX -0.95928 0.00000 -0.99167 0.34988 0.11028 23 3PY 0.18058 0.00000 0.27656 0.51391 0.22052 24 3PZ 0.00000 0.08599 0.00000 0.00000 0.00000 25 4XX -0.12979 0.00000 -0.01713 -0.32423 -0.14222 26 4YY -0.01363 0.00000 -0.16481 0.08949 0.13245 27 4ZZ 0.17116 0.00000 0.18349 0.38180 0.03869 28 4XY 0.46567 0.00000 0.28246 -0.52234 -0.15754 29 4XZ 0.00000 0.31913 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.13798 0.00000 0.00000 0.00000 31 3 C 1S -0.04386 0.00000 -0.07084 -0.07182 0.01191 32 2S -0.07795 0.00000 -0.33268 -0.27759 0.01776 33 2PX -0.19302 0.00000 -0.11211 0.28504 0.06073 34 2PY 0.15940 0.00000 0.07165 0.05357 0.01923 35 2PZ 0.00000 -0.01249 0.00000 0.00000 0.00000 36 3S 2.21455 0.00000 3.58514 2.93006 -0.49227 37 3PX -0.10526 0.00000 0.18049 0.64947 -0.88931 38 3PY 1.07397 0.00000 1.57263 1.00039 0.33370 39 3PZ 0.00000 -0.11748 0.00000 0.00000 0.00000 40 4XX 0.28209 0.00000 0.33956 0.11198 -0.18259 41 4YY 0.10205 0.00000 0.09450 0.24559 0.14494 42 4ZZ -0.32308 0.00000 -0.47734 -0.44614 0.08005 43 4XY 0.04799 0.00000 0.14948 0.36241 -0.02916 44 4XZ 0.00000 0.36961 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.19928 0.00000 0.00000 0.00000 46 4 C 1S 0.02287 0.00000 0.07543 0.08302 0.00474 47 2S 0.16184 0.00000 0.23794 -0.17492 -0.82795 48 2PX 0.24446 0.00000 0.32926 0.06633 -0.03429 49 2PY -0.07312 0.00000 -0.11385 0.00153 -1.02224 50 2PZ 0.00000 -0.03873 0.00000 0.00000 0.00000 51 3S -0.95312 0.00000 -2.17701 -2.72613 -0.82026 52 3PX 1.08154 0.00000 1.69349 1.24199 0.03046 53 3PY -0.37034 0.00000 -0.27013 0.21526 -2.23420 54 3PZ 0.00000 0.07888 0.00000 0.00000 0.00000 55 4XX -0.27865 0.00000 -0.17465 -0.39335 0.20531 56 4YY 0.17246 0.00000 -0.05203 0.11218 -0.48767 57 4ZZ 0.12013 0.00000 0.42625 0.56208 0.29693 58 4XY 0.06844 0.00000 0.25091 -0.21304 -0.05141 59 4XZ 0.00000 -0.26726 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.84509 0.00000 0.00000 0.00000 61 5 O 1S 0.00030 0.00000 -0.01346 -0.01656 -0.03606 62 2S -0.35408 0.00000 -0.28442 -0.11661 -0.93323 63 2PX 0.01356 0.00000 0.05401 -0.00043 0.05712 64 2PY 0.11918 0.00000 -0.02313 0.02340 0.02834 65 2PZ 0.00000 -0.00157 0.00000 0.00000 0.00000 66 3S 0.80136 0.00000 1.07231 0.62223 3.13754 67 3PX -0.06816 0.00000 -0.26520 -0.12274 -0.27139 68 3PY -0.29065 0.00000 -0.24590 -0.37520 -1.95904 69 3PZ 0.00000 -0.23678 0.00000 0.00000 0.00000 70 4XX 0.26128 0.00000 0.17314 -0.13180 -0.66391 71 4YY -0.06322 0.00000 0.01197 0.10658 1.21157 72 4ZZ -0.20863 0.00000 -0.20753 -0.09060 -0.48411 73 4XY 0.26749 0.00000 0.57469 -0.05603 -0.06740 74 4XZ 0.00000 0.06279 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.57591 0.00000 0.00000 0.00000 76 6 H 1S -0.34370 0.00000 -0.38856 0.04205 0.14200 77 2S 0.21752 0.00000 0.01522 0.11926 0.28875 78 7 O 1S 0.00578 0.00000 -0.00216 -0.05250 0.01122 79 2S 0.54404 0.00000 0.37196 -0.49144 0.41679 80 2PX -0.07761 0.00000 -0.19453 -0.06714 -0.02628 81 2PY 0.11379 0.00000 0.08190 0.01448 -0.03614 82 2PZ 0.00000 0.02851 0.00000 0.00000 0.00000 83 3S -1.40529 0.00000 -0.80540 1.74031 -1.40333 84 3PX 0.06319 0.00000 0.40902 0.59636 -0.04936 85 3PY -0.37488 0.00000 -0.30726 0.48740 0.02813 86 3PZ 0.00000 0.10827 0.00000 0.00000 0.00000 87 4XX -0.27419 0.00000 -0.03407 0.28483 -0.38506 88 4YY 0.05272 0.00000 -0.00564 -0.06311 0.20450 89 4ZZ 0.26309 0.00000 0.07251 -0.44887 0.14664 90 4XY -0.06427 0.00000 0.28133 0.23737 -0.19523 91 4XZ 0.00000 -0.62345 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.12993 0.00000 0.00000 0.00000 93 8 C 1S -0.07656 0.00000 0.05349 0.03772 -0.03422 94 2S 0.08287 0.00000 -0.05116 0.03459 0.05682 95 2PX -0.02750 0.00000 -0.08493 0.34646 -0.22440 96 2PY -0.25873 0.00000 0.16868 0.07591 -0.02776 97 2PZ 0.00000 0.00732 0.00000 0.00000 0.00000 98 3S 1.69330 0.00000 -1.10947 -0.91237 0.52664 99 3PX 0.51105 0.00000 -0.34954 0.88495 -0.23500 100 3PY -0.85561 0.00000 0.52204 -0.19322 -0.25795 101 3PZ 0.00000 -0.02663 0.00000 0.00000 0.00000 102 4XX 0.29481 0.00000 -0.20085 -0.43148 0.24020 103 4YY 0.15272 0.00000 -0.05585 0.32363 -0.10611 104 4ZZ -0.59932 0.00000 0.39741 0.17276 -0.23331 105 4XY -0.43177 0.00000 0.49968 -0.42679 0.26406 106 4XZ 0.00000 -0.20299 0.00000 0.00000 0.00000 107 4YZ 0.00000 -0.27718 0.00000 0.00000 0.00000 108 9 C 1S 0.05922 0.00000 -0.04093 0.01961 -0.00232 109 2S 0.04093 0.00000 -0.01813 0.06058 0.00525 110 2PX 0.18771 0.00000 -0.15452 0.04414 -0.00121 111 2PY -0.21585 0.00000 0.17283 -0.07659 0.02941 112 2PZ 0.00000 -0.02063 0.00000 0.00000 0.00000 113 3S -1.54728 0.00000 1.02631 -0.47750 -0.12873 114 3PX 0.57087 0.00000 -0.34361 0.17693 0.00993 115 3PY -0.66833 0.00000 0.49096 -0.21732 -0.03774 116 3PZ 0.00000 0.03676 0.00000 0.00000 0.00000 117 4XX -0.05789 0.00000 -0.03839 -0.12352 -0.00048 118 4YY -0.24453 0.00000 0.26853 -0.02634 0.03563 119 4ZZ 0.42370 0.00000 -0.29296 0.15210 -0.02435 120 4XY 0.59771 0.00000 -0.48533 0.22325 -0.07785 121 4XZ 0.00000 0.04933 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00452 0.00000 0.00000 0.00000 123 10 H 1S -0.04784 0.00000 0.07556 0.01973 0.02382 124 2S 0.05736 0.00000 -0.07552 -0.07391 0.05301 125 11 H 1S -0.05369 0.00719 0.04139 -0.03257 0.01111 126 2S 0.01871 -0.02015 -0.01224 0.04336 -0.02516 127 12 H 1S -0.05369 -0.00719 0.04139 -0.03257 0.01111 128 2S 0.01871 0.02015 -0.01224 0.04336 -0.02516 129 13 H 1S 0.13484 -0.12885 -0.09300 0.03256 0.05296 130 2S -0.09901 0.04921 0.01666 0.14696 -0.02289 131 14 H 1S 0.13484 0.12885 -0.09300 0.03256 0.05296 132 2S -0.09901 -0.04921 0.01666 0.14696 -0.02289 133 15 H 1S -0.02398 0.00000 -0.05620 -0.18576 0.01924 134 2S 0.22289 0.00000 0.28582 0.17984 0.12000 135 16 H 1S 0.06000 0.00000 0.16907 0.04332 -0.07842 136 2S 0.02843 0.00000 -0.02294 0.04333 0.05679 137 17 H 1S 0.03896 0.01187 0.00581 0.01264 0.01024 138 2S 0.00041 0.01335 0.01667 -0.00043 -0.00349 139 18 H 1S -0.16939 0.00000 -0.09644 0.02020 0.02849 140 2S -0.03787 0.00000 -0.06935 -0.07027 -0.02314 141 19 H 1S 0.03896 -0.01187 0.00581 0.01264 0.01024 142 2S 0.00041 -0.01335 0.01667 -0.00043 -0.00349 131 132 133 134 135 V V V V V Eigenvalues -- 2.61430 2.72482 2.93601 2.98465 3.73701 1 1 C 1S 0.03367 -0.02223 -0.01847 0.01530 -0.00894 2 2S -0.00578 0.05695 0.15740 -0.06579 0.14286 3 2PX -0.13696 0.14038 0.10868 -0.07902 -0.01342 4 2PY -0.09773 0.07942 0.07620 -0.03481 -0.00669 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.72823 0.77145 0.07713 -0.23402 -0.21936 7 3PX -0.38264 0.25291 0.04236 -0.09047 -0.11336 8 3PY 0.15107 0.27500 0.00822 -0.21001 -0.13084 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00418 0.03856 0.00657 -0.09008 -0.07614 11 4YY -0.18065 0.01036 -0.00660 0.08541 -0.06148 12 4ZZ 0.27100 -0.09638 -0.10669 0.06368 -0.04659 13 4XY -0.30298 0.26451 0.19538 -0.10412 -0.03192 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.09152 0.01008 0.02400 0.00270 -0.00194 17 2S 0.10472 -0.16754 -0.02409 -0.08025 0.00136 18 2PX 0.35324 -0.02062 0.01284 -0.32412 -0.02273 19 2PY -0.26598 0.00680 0.00274 0.17125 0.02539 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 2.70114 0.01930 -0.56607 -0.88081 -0.07066 22 3PX 0.81167 0.98587 -0.15507 -0.76666 -0.38044 23 3PY -0.84200 0.32186 0.10659 0.33225 0.15333 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.85618 -0.37689 -0.39470 -0.06211 -0.00164 26 4YY -0.39709 0.41588 0.38643 -0.14377 -0.05841 27 4ZZ -0.58963 0.03686 0.10847 0.05431 0.00802 28 4XY -0.41266 -0.20842 -0.17545 0.47943 0.08825 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 0.05978 0.03438 0.03216 -0.04794 0.11777 32 2S -0.12942 0.09155 -0.20754 0.07297 -0.59923 33 2PX 0.36413 -0.12394 -0.26252 -0.23960 -0.00574 34 2PY -0.27724 0.00213 -0.09400 0.02199 0.03346 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -2.45007 -1.65579 0.10111 1.71172 -0.98222 37 3PX 0.80014 -0.58118 -0.38383 -0.57838 -0.79265 38 3PY -0.66197 -0.57454 -0.00197 0.59149 0.06411 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.50382 -0.39293 -0.53461 0.51821 0.43989 41 4YY 0.00986 0.31046 0.47423 -0.52795 0.35009 42 4ZZ 0.42720 0.14244 0.17084 -0.22521 0.48212 43 4XY 0.62389 -0.39335 -0.45780 -0.47735 -0.00269 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 -0.00997 -0.05405 -0.01088 0.02525 0.09166 47 2S 0.05123 1.15239 -0.24157 -0.20370 -0.79230 48 2PX 0.24058 0.55227 -0.54080 0.11342 0.20460 49 2PY -0.30946 -0.46169 0.12238 -0.42017 0.00842 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.67604 2.97741 -0.38346 -0.54206 -1.36526 52 3PX 0.17875 0.58309 -0.36646 0.64966 -1.26358 53 3PY -0.81103 -1.11010 0.31647 -0.37642 -1.49782 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.15473 0.37809 0.17731 0.86418 0.44432 56 4YY -0.15374 0.01569 -0.23855 -0.87964 0.69460 57 4ZZ -0.07778 -0.61773 0.08947 0.17687 0.44169 58 4XY 0.22960 -0.22933 1.13281 -0.13710 -0.27294 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 O 1S -0.00278 0.02200 -0.03019 -0.01652 -0.39897 62 2S -0.27564 0.10336 0.08672 -0.02820 -0.32217 63 2PX 0.00701 -0.01524 -0.02497 0.04216 -0.04867 64 2PY 0.02922 0.00697 -0.05996 -0.21682 0.18516 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.75928 -0.36648 0.09165 0.60193 4.85885 67 3PX -0.14002 -0.08176 -0.11521 -0.31846 0.40640 68 3PY -0.43746 0.26051 0.00546 -0.63437 -0.72998 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00939 0.12138 -0.06503 -0.32400 -1.33256 71 4YY 0.21033 -0.15663 -0.04584 0.57723 -1.34408 72 4ZZ -0.14754 0.17349 -0.11494 -0.09980 -1.32770 73 4XY 0.29475 0.01761 0.49291 -0.05504 -0.08919 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 H 1S -0.13645 0.00430 -0.09335 0.20485 0.03413 77 2S 0.16492 0.02027 0.00922 0.16155 -0.42421 78 7 O 1S -0.01707 0.03959 -0.06695 -0.04161 -0.30427 79 2S 0.24740 0.72709 -0.07743 -0.22560 -0.21982 80 2PX -0.13700 -0.05767 -0.14958 0.03579 0.02987 81 2PY 0.02958 -0.05242 0.15328 -0.05732 -0.15445 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S -0.56500 -2.74636 1.24950 0.60530 3.31351 84 3PX 1.03343 1.80782 -0.73222 0.65803 0.44893 85 3PY -0.11068 -0.78347 0.11974 -0.15867 0.64819 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX 0.10624 -0.49699 0.55422 0.45764 -1.09846 88 4YY -0.21149 0.04275 -0.49286 -0.59914 -0.96069 89 4ZZ -0.02521 0.42551 -0.33466 -0.26289 -1.03356 90 4XY 0.36689 0.98241 -0.42414 0.56127 0.12405 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00265 -0.00471 0.00165 0.03420 -0.13093 94 2S -0.09298 -0.10479 -0.01290 -0.14913 0.92439 95 2PX 0.20436 0.09280 0.02996 0.28316 0.09625 96 2PY 0.02843 0.00944 0.00742 0.11025 0.00710 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.10060 -0.07925 0.16980 -0.40276 -0.61457 99 3PX 0.37628 0.11669 -0.06252 0.52123 0.05297 100 3PY -0.04312 0.05636 0.11947 -0.02882 0.36720 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.13662 -0.19990 0.11159 -0.17907 -0.51058 103 4YY 0.12842 0.21624 -0.16402 0.14201 -0.49954 104 4ZZ 0.02135 -0.02390 0.05001 0.16161 -0.54794 105 4XY -0.32327 0.01330 -0.20544 -0.42619 0.06069 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.02442 0.02308 -0.00486 0.02292 -0.03758 109 2S 0.00539 -0.07171 0.04074 0.01054 0.18425 110 2PX 0.04091 0.00929 -0.00406 0.02554 -0.08385 111 2PY -0.07269 -0.01640 -0.02660 -0.07028 0.05842 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -0.37549 -0.12006 0.04018 -0.34597 0.52241 114 3PX 0.19221 0.17778 -0.02743 0.16870 0.01317 115 3PY -0.12638 0.03361 -0.00974 -0.11313 0.14049 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.05030 -0.12877 0.08540 0.00534 -0.13620 118 4YY -0.01967 0.17477 -0.13257 -0.04198 -0.05747 119 4ZZ 0.13788 0.11215 -0.02649 0.09754 -0.12561 120 4XY 0.17032 0.03500 0.03780 0.13396 -0.07634 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S -0.00386 0.03051 -0.03312 -0.00998 0.01354 124 2S -0.05304 -0.10153 0.02069 -0.06268 -0.15891 125 11 H 1S -0.00944 -0.00531 0.00934 0.00972 0.01445 126 2S 0.03100 0.02110 -0.00011 0.02831 -0.03974 127 12 H 1S -0.00944 -0.00531 0.00934 0.00972 0.01445 128 2S 0.03100 0.02110 -0.00011 0.02831 -0.03974 129 13 H 1S 0.01871 0.00855 -0.02846 0.01721 0.09086 130 2S -0.00629 -0.05420 -0.03176 0.02901 0.03017 131 14 H 1S 0.01871 0.00855 -0.02846 0.01721 0.09086 132 2S -0.00629 -0.05420 -0.03176 0.02901 0.03017 133 15 H 1S 0.05489 -0.14469 -0.21015 0.18329 0.04844 134 2S -0.10539 -0.02330 0.09597 -0.03894 0.11828 135 16 H 1S 0.12946 -0.26038 -0.11785 0.03922 0.04061 136 2S 0.00799 -0.00162 0.03856 -0.08129 -0.16095 137 17 H 1S -0.07364 0.00866 0.03152 0.00259 0.01468 138 2S 0.02809 -0.03950 -0.00511 0.00446 0.00074 139 18 H 1S 0.13791 0.01093 0.01861 -0.04340 0.01611 140 2S 0.15182 0.01200 -0.04396 -0.06181 -0.06660 141 19 H 1S -0.07364 0.00866 0.03152 0.00259 0.01468 142 2S 0.02809 -0.03950 -0.00511 0.00446 0.00074 136 137 138 139 140 V V V V V Eigenvalues -- 3.91979 3.99284 4.02171 4.11375 4.17590 1 1 C 1S -0.16184 -0.07512 0.24845 0.21441 -0.29901 2 2S 1.00843 0.44574 -1.31357 -1.20010 1.76721 3 2PX 0.06899 0.01096 -0.03726 0.02993 -0.14010 4 2PY 0.02404 0.00688 -0.00740 0.01309 -0.06435 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.25996 0.40528 -1.38261 -1.52187 1.57185 7 3PX -0.24903 0.01556 0.01282 -0.15694 0.01532 8 3PY -0.02118 -0.09259 -0.19002 0.03691 0.00800 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.53057 -0.27645 0.83688 0.85668 -1.31258 11 4YY -0.60375 -0.29379 0.87878 0.83054 -1.18264 12 4ZZ -0.64536 -0.28618 0.95399 0.79262 -1.12877 13 4XY 0.08758 -0.00673 -0.07495 0.05244 -0.12680 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.29340 -0.03157 0.23747 -0.05788 0.22207 17 2S 1.93935 0.21791 -1.28324 0.42149 -1.30615 18 2PX 0.08490 -0.05993 0.20446 0.14566 -0.01460 19 2PY -0.01214 0.00638 -0.07230 0.02690 -0.05956 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.65919 -0.82861 -1.79373 1.52134 -0.59121 22 3PX -0.38418 -0.35422 -0.87621 0.05861 0.08296 23 3PY -0.23593 0.33761 0.23198 -0.56066 -0.27289 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -1.10766 -0.12413 0.98112 -0.33574 1.09511 26 4YY -1.13150 -0.14430 0.89093 -0.22597 0.81297 27 4ZZ -1.12967 -0.11776 0.89413 -0.22220 0.85250 28 4XY -0.00189 0.06003 -0.13876 -0.10687 0.10605 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 -0.28665 0.01709 -0.22127 -0.07232 0.05952 32 2S 1.86226 -0.15680 1.23660 0.50777 -0.31208 33 2PX -0.07154 0.03320 0.26278 -0.06240 0.15957 34 2PY 0.03474 0.02262 -0.06391 0.00966 -0.00290 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.86177 0.13199 1.25727 0.19774 -0.35247 37 3PX 0.15724 -0.97141 -1.07643 1.30896 0.64633 38 3PY 0.31230 0.84027 0.56462 -1.05899 -0.75007 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -1.03428 0.14162 -0.90564 -0.34184 0.31141 41 4YY -1.08195 0.10760 -0.83634 -0.31701 0.10977 42 4ZZ -1.10193 0.07674 -0.82014 -0.28061 0.24777 43 4XY -0.01146 0.03226 0.18421 -0.05953 0.16109 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 -0.13576 -0.07774 -0.26180 0.09863 -0.18242 47 2S 0.84098 0.31814 1.34917 -0.54564 0.97844 48 2PX -0.13726 -0.00413 -0.13747 -0.03552 -0.06572 49 2PY -0.04685 -0.05166 -0.08751 0.06712 0.04536 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.93507 -0.24444 -0.52368 -0.82179 -0.36469 52 3PX -0.28582 0.45747 -0.56558 -1.17192 -1.53122 53 3PY -0.07556 -2.08316 -1.38107 2.99887 1.96668 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.53247 -0.34115 -1.03885 0.43471 -0.85135 56 4YY -0.54885 -0.26128 -1.10147 0.54415 -0.83617 57 4ZZ -0.45451 -0.23267 -0.85559 0.34087 -0.59690 58 4XY 0.09828 -0.01142 0.12143 -0.04577 -0.04358 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 O 1S -0.05342 -0.28145 -0.19560 0.25846 0.16970 62 2S -0.05445 -0.45430 -0.34870 0.53087 0.28539 63 2PX -0.01205 -0.02705 -0.01932 -0.00264 -0.00890 64 2PY -0.03637 0.10193 -0.00687 -0.07548 -0.14072 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.76944 4.13307 3.02604 -4.27849 -2.65140 67 3PX 0.08761 0.04471 0.15820 0.17296 0.25726 68 3PY -0.24220 -0.92522 -0.89105 1.08620 0.40795 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.20115 -0.93785 -0.67408 0.86263 0.55981 71 4YY -0.05988 -0.71920 -0.29541 0.54888 0.64789 72 4ZZ -0.17426 -1.00784 -0.72290 0.94100 0.54692 73 4XY -0.01522 0.02383 0.00974 -0.09281 -0.07981 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 H 1S -0.01021 -0.00007 -0.04328 0.02165 -0.04242 77 2S -0.00948 -0.25193 -0.08037 0.14930 0.18045 78 7 O 1S -0.10548 0.08865 -0.03927 -0.34486 -0.27197 79 2S -0.14315 0.21340 -0.08267 -0.57495 -0.59294 80 2PX -0.03762 -0.10430 -0.08966 0.09940 0.01783 81 2PY -0.01399 0.03830 0.02792 -0.12724 -0.06555 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 1.47286 -1.50704 0.61307 5.18050 4.52740 84 3PX -0.17434 0.40173 -0.10345 -0.70254 -0.81907 85 3PY 0.38934 -0.07102 0.47095 0.44174 0.72647 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX -0.22704 0.11406 0.02633 -1.06459 -0.60812 88 4YY -0.28596 0.34099 -0.01419 -1.15912 -0.81549 89 4ZZ -0.38659 0.32588 -0.18213 -1.18563 -1.00056 90 4XY -0.08766 -0.15758 -0.16644 -0.03599 -0.14835 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S -0.05890 0.30285 -0.02547 -0.00019 -0.04628 94 2S 0.43122 -1.72584 0.21070 0.13874 0.41748 95 2PX 0.02520 -0.07677 0.02807 -0.02270 0.02860 96 2PY 0.00693 0.02017 0.01497 0.02421 0.02650 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.11104 -1.21909 -0.17723 -0.30678 -0.21547 99 3PX 0.09545 -0.02819 0.01031 0.26453 0.24535 100 3PY 0.04414 -0.05116 0.04361 0.02163 0.00928 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.25613 1.16522 -0.13085 -0.04010 -0.26526 103 4YY -0.22726 1.07894 -0.09942 -0.09990 -0.22500 104 4ZZ -0.25067 1.18142 -0.11177 -0.02121 -0.20679 105 4XY 0.01639 0.06910 -0.00972 0.19640 0.09134 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.03776 0.30076 -0.02959 0.27430 0.09125 109 2S 0.18216 -1.76078 0.11090 -1.58905 -0.58000 110 2PX -0.01486 0.02898 0.00306 -0.07397 -0.03720 111 2PY 0.02075 -0.02530 0.01541 0.04322 0.03537 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.23199 -1.17809 0.25863 -1.34514 -0.42850 114 3PX -0.03993 -0.12143 -0.09089 0.03037 -0.05552 115 3PY -0.00805 0.08601 -0.00744 0.06129 -0.00294 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.12459 1.11248 -0.09066 1.06655 0.38395 118 4YY -0.11330 1.07757 -0.09115 1.09145 0.39473 119 4ZZ -0.13382 1.17247 -0.09751 1.05284 0.36343 120 4XY -0.03585 0.08635 -0.01956 -0.05869 -0.05799 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.01764 -0.09157 0.01106 -0.05738 -0.00838 124 2S -0.04159 0.33951 -0.00240 0.21353 0.08296 125 11 H 1S 0.00394 -0.10075 -0.00755 -0.05821 -0.02901 126 2S -0.04763 0.31369 -0.04717 0.31158 0.09807 127 12 H 1S 0.00394 -0.10075 -0.00755 -0.05821 -0.02901 128 2S -0.04763 0.31369 -0.04717 0.31158 0.09807 129 13 H 1S 0.04512 -0.10188 0.02518 0.03142 0.05823 130 2S -0.01912 0.37435 0.03455 0.02376 -0.01373 131 14 H 1S 0.04512 -0.10188 0.02518 0.03142 0.05823 132 2S -0.01912 0.37435 0.03455 0.02376 -0.01373 133 15 H 1S 0.15613 0.09465 0.12960 -0.08902 -0.05343 134 2S -0.11357 0.31253 -0.05504 -0.49220 -0.23738 135 16 H 1S 0.16797 0.04107 -0.03435 0.00867 -0.01692 136 2S -0.14609 -0.13687 0.16899 0.10223 0.30709 137 17 H 1S 0.07233 0.01882 -0.06083 -0.02673 0.05184 138 2S -0.21062 -0.07276 0.31663 0.21311 -0.28673 139 18 H 1S 0.06897 0.01838 -0.05382 -0.03837 0.05714 140 2S -0.10680 -0.14669 0.15665 0.32352 -0.30944 141 19 H 1S 0.07233 0.01882 -0.06083 -0.02673 0.05184 142 2S -0.21062 -0.07276 0.31663 0.21311 -0.28673 141 142 V V Eigenvalues -- 4.24826 4.33065 1 1 C 1S 0.06771 -0.12372 2 2S -0.35118 0.70224 3 2PX 0.01091 -0.06906 4 2PY 0.00690 -0.03353 5 2PZ 0.00000 0.00000 6 3S -0.75539 1.06752 7 3PX -0.15411 0.19156 8 3PY -0.04748 0.06269 9 3PZ 0.00000 0.00000 10 4XX 0.28282 -0.57680 11 4YY 0.26696 -0.51043 12 4ZZ 0.23088 -0.43329 13 4XY 0.02442 -0.07960 14 4XZ 0.00000 0.00000 15 4YZ 0.00000 0.00000 16 2 C 1S -0.05394 0.17760 17 2S 0.40921 -1.08031 18 2PX 0.01162 0.12161 19 2PY 0.07320 -0.17884 20 2PZ 0.00000 0.00000 21 3S 0.91410 -1.37124 22 3PX -0.17418 0.13775 23 3PY -0.35521 0.21001 24 3PZ 0.00000 0.00000 25 4XX -0.34762 1.00923 26 4YY -0.27976 0.80066 27 4ZZ -0.18579 0.62339 28 4XY 0.03468 -0.11731 29 4XZ 0.00000 0.00000 30 4YZ 0.00000 0.00000 31 3 C 1S 0.09337 -0.27139 32 2S -0.51578 1.58391 33 2PX 0.01715 0.01009 34 2PY 0.09332 -0.21296 35 2PZ 0.00000 0.00000 36 3S -0.63010 2.17406 37 3PX 0.51993 0.24746 38 3PY -0.55721 0.17234 39 3PZ 0.00000 0.00000 40 4XX 0.53593 -1.47762 41 4YY 0.34891 -1.14230 42 4ZZ 0.34941 -0.97543 43 4XY 0.01284 0.00855 44 4XZ 0.00000 0.00000 45 4YZ 0.00000 0.00000 46 4 C 1S -0.11770 0.28475 47 2S 0.54005 -1.55962 48 2PX -0.02716 0.01810 49 2PY 0.02843 -0.03356 50 2PZ 0.00000 0.00000 51 3S -0.59597 -0.82056 52 3PX -1.28916 0.83243 53 3PY 1.56416 0.47337 54 3PZ 0.00000 0.00000 55 4XX -0.54982 1.42594 56 4YY -0.42461 1.46060 57 4ZZ -0.37337 0.91614 58 4XY -0.11256 0.01434 59 4XZ 0.00000 0.00000 60 4YZ 0.00000 0.00000 61 5 O 1S 0.08719 0.01380 62 2S 0.17968 0.13030 63 2PX -0.02116 -0.00395 64 2PY -0.07331 0.10882 65 2PZ 0.00000 0.00000 66 3S -1.56899 -0.50851 67 3PX 0.26200 -0.09055 68 3PY 0.29620 0.44191 69 3PZ 0.00000 0.00000 70 4XX 0.28874 0.04089 71 4YY 0.31242 -0.32067 72 4ZZ 0.27482 0.13952 73 4XY -0.09599 0.00866 74 4XZ 0.00000 0.00000 75 4YZ 0.00000 0.00000 76 6 H 1S -0.00369 0.06647 77 2S 0.02879 -0.11942 78 7 O 1S -0.30352 -0.02019 79 2S -0.48680 0.16288 80 2PX 0.03333 0.08533 81 2PY -0.10545 -0.05554 82 2PZ 0.00000 0.00000 83 3S 4.71337 -0.21329 84 3PX -0.73341 0.24706 85 3PY 0.66519 -0.40659 86 3PZ 0.00000 0.00000 87 4XX -1.02519 -0.41866 88 4YY -0.94396 -0.19640 89 4ZZ -0.99912 0.05666 90 4XY -0.20591 0.12672 91 4XZ 0.00000 0.00000 92 4YZ 0.00000 0.00000 93 8 C 1S 0.32948 0.15432 94 2S -1.71453 -0.91037 95 2PX 0.02026 -0.04333 96 2PY -0.11467 -0.06840 97 2PZ 0.00000 0.00000 98 3S -2.79106 -0.91575 99 3PX 0.01821 -0.11276 100 3PY 0.20240 0.07544 101 3PZ 0.00000 0.00000 102 4XX 1.36861 0.73069 103 4YY 1.35939 0.63713 104 4ZZ 1.17041 0.57028 105 4XY 0.00014 0.01085 106 4XZ 0.00000 0.00000 107 4YZ 0.00000 0.00000 108 9 C 1S -0.25621 -0.07202 109 2S 1.38261 0.45600 110 2PX 0.05110 0.01332 111 2PY -0.06201 -0.03820 112 2PZ 0.00000 0.00000 113 3S 2.10607 0.61494 114 3PX -0.25496 0.01887 115 3PY 0.20932 0.11429 116 3PZ 0.00000 0.00000 117 4XX -1.02743 -0.32748 118 4YY -1.06052 -0.33183 119 4ZZ -0.91302 -0.26879 120 4XY 0.11020 0.06997 121 4XZ 0.00000 0.00000 122 4YZ 0.00000 0.00000 123 10 H 1S 0.02978 -0.00376 124 2S -0.27757 -0.12115 125 11 H 1S 0.00437 0.01449 126 2S -0.28348 -0.06822 127 12 H 1S 0.00437 0.01449 128 2S -0.28348 -0.06822 129 13 H 1S 0.01373 -0.03350 130 2S 0.44104 0.17299 131 14 H 1S 0.01373 -0.03350 132 2S 0.44104 0.17299 133 15 H 1S -0.05331 0.05852 134 2S -0.12796 -0.28568 135 16 H 1S 0.04536 -0.06945 136 2S 0.03183 0.15700 137 17 H 1S 0.00703 -0.00428 138 2S 0.06547 -0.10346 139 18 H 1S -0.00698 0.01245 140 2S 0.10086 -0.13089 141 19 H 1S 0.00703 -0.00428 142 2S 0.06547 -0.10346 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05041 2 2S -0.05234 0.29905 3 2PX 0.00752 -0.00997 0.38553 4 2PY 0.00482 -0.00726 -0.02036 0.41475 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41101 6 3S -0.18249 0.28332 -0.02316 -0.03039 0.00000 7 3PX 0.00202 -0.00677 0.16478 -0.02945 0.00000 8 3PY 0.00076 -0.00455 -0.02892 0.19243 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20119 10 4XX -0.01685 -0.00376 0.00936 0.01017 0.00000 11 4YY -0.01887 0.00027 0.00269 -0.02248 0.00000 12 4ZZ -0.01895 0.00034 -0.01692 0.01065 0.00000 13 4XY 0.00149 -0.00286 0.01389 0.00360 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01725 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01514 16 2 C 1S 0.01282 -0.02366 -0.06870 -0.03216 0.00000 17 2S -0.02499 0.04274 0.15055 0.06917 0.00000 18 2PX 0.05720 -0.11509 -0.25888 -0.12261 0.00000 19 2PY 0.03208 -0.06523 -0.14034 -0.05701 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.07255 21 3S 0.01128 -0.00834 0.10529 0.05939 0.00000 22 3PX 0.00741 -0.02694 -0.09797 -0.06312 0.00000 23 3PY 0.00387 -0.01308 -0.02850 -0.03077 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.03000 25 4XX -0.00483 0.00783 -0.00392 0.00869 0.00000 26 4YY 0.00108 -0.00310 -0.00129 -0.01260 0.00000 27 4ZZ 0.00130 -0.00279 -0.00523 -0.00160 0.00000 28 4XY -0.00439 0.00813 0.01043 -0.00495 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01380 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00313 31 3 C 1S -0.00419 0.00898 0.01882 -0.00346 0.00000 32 2S 0.00842 -0.01866 -0.04241 0.00712 0.00000 33 2PX -0.01138 0.02789 0.05096 -0.00127 0.00000 34 2PY -0.00146 0.00371 -0.01056 -0.01209 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04962 36 3S 0.00753 -0.01722 -0.06181 0.06156 0.00000 37 3PX 0.00114 -0.00488 -0.02411 0.01361 0.00000 38 3PY -0.00531 0.01000 -0.00093 0.01654 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05021 40 4XX -0.00195 0.00398 0.01166 0.00289 0.00000 41 4YY 0.00141 -0.00279 -0.00705 -0.00251 0.00000 42 4ZZ -0.00037 0.00055 0.00034 0.00009 0.00000 43 4XY -0.00135 0.00270 0.00470 0.00095 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00361 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00080 46 4 C 1S 0.00234 -0.00682 -0.01226 -0.00140 0.00000 47 2S -0.00672 0.01642 0.03200 0.00733 0.00000 48 2PX 0.00906 -0.01986 -0.04051 -0.00681 0.00000 49 2PY 0.00406 -0.01017 -0.02235 -0.00213 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03390 51 3S -0.00946 0.02517 0.08107 -0.02405 0.00000 52 3PX 0.00065 -0.00584 -0.01617 0.02129 0.00000 53 3PY 0.00605 -0.01382 -0.04967 -0.00152 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01999 55 4XX 0.00063 -0.00128 -0.00376 -0.00146 0.00000 56 4YY 0.00024 -0.00092 -0.00052 0.00011 0.00000 57 4ZZ -0.00019 0.00004 0.00063 0.00063 0.00000 58 4XY -0.00016 0.00051 0.00146 0.00019 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00360 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00168 61 5 O 1S 0.00022 0.00031 -0.00159 -0.00223 0.00000 62 2S -0.00049 -0.00082 0.00171 0.00558 0.00000 63 2PX 0.00161 -0.00324 -0.00785 -0.00683 0.00000 64 2PY -0.00164 0.00302 0.00500 0.00091 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02277 66 3S -0.00136 0.00238 0.01859 0.01349 0.00000 67 3PX 0.00074 -0.00139 -0.00412 -0.00623 0.00000 68 3PY -0.00084 0.00106 -0.00066 -0.00071 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.01976 70 4XX 0.00016 -0.00061 -0.00174 -0.00123 0.00000 71 4YY -0.00027 0.00050 0.00055 0.00077 0.00000 72 4ZZ -0.00022 0.00007 -0.00013 0.00041 0.00000 73 4XY -0.00039 0.00074 0.00162 0.00064 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00135 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 76 6 H 1S -0.00005 -0.00021 -0.00101 -0.00350 0.00000 77 2S -0.00099 0.00225 0.00449 -0.00415 0.00000 78 7 O 1S -0.00067 0.00115 0.00435 0.00098 0.00000 79 2S 0.00092 -0.00149 -0.00614 -0.00101 0.00000 80 2PX -0.00264 0.00488 0.01266 0.00425 0.00000 81 2PY 0.00033 0.00064 -0.00262 0.00082 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.02641 83 3S 0.00637 -0.01159 -0.04437 -0.00937 0.00000 84 3PX -0.00264 0.00479 0.01645 0.00329 0.00000 85 3PY 0.00020 0.00090 -0.00210 -0.00072 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.02214 87 4XX -0.00061 0.00122 0.00329 0.00085 0.00000 88 4YY -0.00014 0.00020 0.00089 0.00028 0.00000 89 4ZZ -0.00026 0.00024 0.00132 0.00045 0.00000 90 4XY -0.00015 0.00013 0.00068 0.00023 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00100 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 93 8 C 1S 0.00022 -0.00075 -0.00171 -0.00028 0.00000 94 2S -0.00072 0.00161 0.00415 0.00146 0.00000 95 2PX 0.00214 -0.00443 -0.01173 -0.00327 0.00000 96 2PY 0.00030 -0.00144 -0.00299 0.00032 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00314 98 3S -0.00086 0.00237 0.00774 0.00137 0.00000 99 3PX 0.00024 -0.00116 -0.00527 0.00362 0.00000 100 3PY 0.00074 -0.00164 -0.00334 -0.00320 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00233 102 4XX -0.00003 0.00012 0.00005 0.00020 0.00000 103 4YY -0.00002 -0.00003 -0.00008 0.00010 0.00000 104 4ZZ 0.00000 -0.00007 -0.00004 0.00009 0.00000 105 4XY -0.00007 0.00015 0.00034 0.00014 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00102 107 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00081 108 9 C 1S -0.00011 0.00014 0.00056 0.00026 0.00000 109 2S 0.00014 -0.00022 -0.00085 -0.00003 0.00000 110 2PX -0.00075 0.00102 0.00324 0.00137 0.00000 111 2PY 0.00033 -0.00036 -0.00156 -0.00082 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00047 113 3S 0.00095 -0.00142 -0.00362 -0.00481 0.00000 114 3PX -0.00066 0.00114 0.00353 0.00186 0.00000 115 3PY 0.00053 -0.00078 -0.00189 -0.00251 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00310 117 4XX -0.00007 0.00014 0.00043 0.00008 0.00000 118 4YY 0.00006 -0.00011 -0.00029 -0.00009 0.00000 119 4ZZ -0.00001 -0.00001 -0.00003 0.00008 0.00000 120 4XY -0.00003 0.00003 0.00008 0.00012 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 122 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00014 123 10 H 1S -0.00044 0.00070 0.00212 0.00067 0.00000 124 2S -0.00047 0.00079 0.00240 0.00071 0.00000 125 11 H 1S 0.00005 -0.00017 -0.00044 0.00007 0.00011 126 2S 0.00014 -0.00039 -0.00084 -0.00011 0.00237 127 12 H 1S 0.00005 -0.00017 -0.00044 0.00007 -0.00011 128 2S 0.00014 -0.00039 -0.00084 -0.00011 -0.00237 129 13 H 1S -0.00001 -0.00024 -0.00019 0.00034 0.00398 130 2S 0.00015 -0.00056 -0.00126 0.00000 0.00524 131 14 H 1S -0.00001 -0.00024 -0.00019 0.00034 -0.00398 132 2S 0.00015 -0.00056 -0.00126 0.00000 -0.00524 133 15 H 1S 0.00659 -0.01450 -0.02788 0.00063 0.00000 134 2S 0.00267 -0.00706 -0.02490 -0.01422 0.00000 135 16 H 1S 0.01096 -0.02587 -0.02707 -0.03860 0.00000 136 2S 0.01145 -0.02443 -0.04827 -0.06207 0.00000 137 17 H 1S -0.05338 0.10217 -0.13757 0.08154 -0.21113 138 2S -0.00595 0.02152 -0.09805 0.05876 -0.15816 139 18 H 1S -0.05535 0.10611 0.02125 -0.26798 0.00000 140 2S -0.00809 0.02477 0.01184 -0.19830 0.00000 141 19 H 1S -0.05338 0.10217 -0.13757 0.08154 0.21113 142 2S -0.00595 0.02152 -0.09805 0.05876 0.15816 6 7 8 9 10 6 3S 0.28429 7 3PX -0.00923 0.07241 8 3PY -0.01304 -0.02144 0.09104 9 3PZ 0.00000 0.00000 0.00000 0.09883 10 4XX -0.00357 0.00323 0.00420 0.00000 0.00092 11 4YY 0.00238 0.00230 -0.01062 0.00000 -0.00049 12 4ZZ 0.00177 -0.00763 0.00585 0.00000 -0.00001 13 4XY -0.00386 0.00564 0.00080 0.00000 0.00041 14 4XZ 0.00000 0.00000 0.00000 -0.00866 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00738 0.00000 16 2 C 1S -0.00205 -0.01692 -0.00757 0.00000 -0.00529 17 2S 0.01404 0.04803 0.01639 0.00000 0.00991 18 2PX -0.09627 -0.10989 -0.04439 0.00000 -0.00288 19 2PY -0.06789 -0.05667 -0.02571 0.00000 -0.01021 20 2PZ 0.00000 0.00000 0.00000 0.02953 0.00000 21 3S -0.03263 0.03060 0.01567 0.00000 0.00760 22 3PX -0.01612 -0.03999 -0.02300 0.00000 -0.00214 23 3PY -0.01527 -0.01102 -0.01589 0.00000 -0.00310 24 3PZ 0.00000 0.00000 0.00000 0.01072 0.00000 25 4XX 0.00844 -0.00198 0.00448 0.00000 0.00021 26 4YY -0.00377 -0.00017 -0.00611 0.00000 -0.00058 27 4ZZ -0.00163 -0.00159 -0.00012 0.00000 -0.00036 28 4XY 0.00825 0.00493 -0.00290 0.00000 -0.00020 29 4XZ 0.00000 0.00000 0.00000 -0.00709 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00141 0.00000 31 3 C 1S 0.01215 0.01001 -0.00286 0.00000 -0.00155 32 2S -0.02210 -0.02202 0.00799 0.00000 0.00319 33 2PX 0.03694 0.03304 -0.00072 0.00000 -0.00707 34 2PY 0.02248 -0.00540 -0.00950 0.00000 0.00194 35 2PZ 0.00000 0.00000 0.00000 -0.03194 0.00000 36 3S -0.02606 -0.03021 0.03194 0.00000 0.00232 37 3PX -0.00373 -0.00893 0.00808 0.00000 -0.00216 38 3PY 0.01502 -0.00052 0.00488 0.00000 0.00051 39 3PZ 0.00000 0.00000 0.00000 -0.02940 0.00000 40 4XX 0.00356 0.00470 0.00062 0.00000 0.00036 41 4YY -0.00349 -0.00290 -0.00077 0.00000 -0.00034 42 4ZZ 0.00085 0.00032 -0.00005 0.00000 -0.00015 43 4XY 0.00362 0.00261 0.00040 0.00000 -0.00018 44 4XZ 0.00000 0.00000 0.00000 -0.00170 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00069 0.00000 46 4 C 1S -0.00039 -0.00363 0.00276 0.00000 0.00048 47 2S 0.00903 0.01293 -0.00305 0.00000 -0.00095 48 2PX -0.04656 -0.02736 -0.00637 0.00000 0.00146 49 2PY -0.01207 -0.00888 -0.00509 0.00000 0.00105 50 2PZ 0.00000 0.00000 0.00000 -0.02107 0.00000 51 3S 0.02674 0.03754 -0.01664 0.00000 -0.00017 52 3PX -0.01383 -0.00883 0.00800 0.00000 0.00026 53 3PY -0.01508 -0.02289 0.00103 0.00000 -0.00025 54 3PZ 0.00000 0.00000 0.00000 -0.01197 0.00000 55 4XX -0.00147 -0.00196 -0.00040 0.00000 0.00011 56 4YY -0.00113 -0.00020 0.00006 0.00000 0.00003 57 4ZZ 0.00087 0.00052 0.00057 0.00000 0.00003 58 4XY 0.00075 0.00132 -0.00034 0.00000 -0.00012 59 4XZ 0.00000 0.00000 0.00000 0.00241 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00029 0.00000 61 5 O 1S -0.00918 -0.00323 -0.00423 0.00000 -0.00009 62 2S 0.01773 0.00580 0.00802 0.00000 0.00038 63 2PX -0.02197 -0.00637 -0.01511 0.00000 0.00013 64 2PY 0.02162 0.00508 0.01131 0.00000 -0.00018 65 2PZ 0.00000 0.00000 0.00000 0.00210 0.00000 66 3S 0.02267 0.01340 0.01415 0.00000 0.00060 67 3PX -0.01318 -0.00372 -0.01040 0.00000 0.00012 68 3PY 0.01264 0.00149 0.00631 0.00000 -0.00002 69 3PZ 0.00000 0.00000 0.00000 0.00359 0.00000 70 4XX -0.00086 -0.00075 -0.00095 0.00000 -0.00001 71 4YY 0.00035 0.00021 0.00010 0.00000 0.00000 72 4ZZ 0.00038 -0.00008 0.00051 0.00000 0.00002 73 4XY 0.00297 0.00124 0.00112 0.00000 -0.00004 74 4XZ 0.00000 0.00000 0.00000 0.00037 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00069 0.00000 76 6 H 1S 0.00028 0.00037 -0.00383 0.00000 -0.00006 77 2S 0.00307 0.00251 -0.00302 0.00000 -0.00028 78 7 O 1S 0.00562 0.00451 -0.00006 0.00000 0.00004 79 2S -0.01435 -0.00921 -0.00014 0.00000 0.00004 80 2PX 0.01863 0.01381 0.00368 0.00000 -0.00067 81 2PY -0.00934 -0.00175 -0.00111 0.00000 -0.00006 82 2PZ 0.00000 0.00000 0.00000 0.02129 0.00000 83 3S -0.01853 -0.02617 -0.00010 0.00000 -0.00004 84 3PX 0.01012 0.01105 0.00157 0.00000 -0.00015 85 3PY -0.00282 -0.00061 -0.00037 0.00000 -0.00012 86 3PZ 0.00000 0.00000 0.00000 0.01717 0.00000 87 4XX 0.00121 0.00149 0.00029 0.00000 -0.00008 88 4YY -0.00046 0.00046 -0.00016 0.00000 0.00003 89 4ZZ 0.00074 0.00074 0.00017 0.00000 0.00004 90 4XY 0.00113 0.00073 0.00042 0.00000 -0.00002 91 4XZ 0.00000 0.00000 0.00000 0.00051 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00059 0.00000 93 8 C 1S -0.00035 -0.00040 -0.00094 0.00000 0.00013 94 2S 0.00241 0.00203 0.00194 0.00000 -0.00018 95 2PX -0.00901 -0.00907 -0.00225 0.00000 0.00053 96 2PY 0.00281 -0.00048 0.00155 0.00000 0.00017 97 2PZ 0.00000 0.00000 0.00000 -0.00220 0.00000 98 3S 0.00491 0.00422 0.00212 0.00000 -0.00027 99 3PX -0.00187 -0.00394 0.00246 0.00000 0.00022 100 3PY -0.00160 -0.00135 -0.00170 0.00000 0.00012 101 3PZ 0.00000 0.00000 0.00000 0.00160 0.00000 102 4XX -0.00020 0.00015 0.00005 0.00000 -0.00003 103 4YY 0.00005 -0.00010 0.00003 0.00000 0.00001 104 4ZZ 0.00011 -0.00006 0.00011 0.00000 0.00002 105 4XY 0.00054 0.00034 0.00019 0.00000 -0.00003 106 4XZ 0.00000 0.00000 0.00000 -0.00076 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00060 0.00000 108 9 C 1S 0.00093 0.00055 0.00035 0.00000 -0.00001 109 2S -0.00134 -0.00079 -0.00027 0.00000 0.00003 110 2PX 0.00580 0.00417 0.00138 0.00000 -0.00014 111 2PY -0.00313 -0.00174 -0.00073 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 -0.00043 0.00000 113 3S -0.00516 -0.00226 -0.00394 0.00000 0.00008 114 3PX 0.00396 0.00304 0.00165 0.00000 -0.00009 115 3PY -0.00294 -0.00131 -0.00179 0.00000 0.00002 116 3PZ 0.00000 0.00000 0.00000 -0.00203 0.00000 117 4XX 0.00024 0.00029 0.00005 0.00000 -0.00002 118 4YY -0.00019 -0.00021 -0.00002 0.00000 0.00001 119 4ZZ 0.00007 -0.00001 0.00006 0.00000 0.00000 120 4XY 0.00029 0.00016 0.00009 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 122 4YZ 0.00000 0.00000 0.00000 -0.00010 0.00000 123 10 H 1S 0.00263 0.00232 0.00054 0.00000 -0.00010 124 2S 0.00278 0.00231 0.00050 0.00000 -0.00011 125 11 H 1S 0.00005 -0.00022 0.00002 0.00003 0.00003 126 2S -0.00001 -0.00040 0.00008 0.00154 0.00004 127 12 H 1S 0.00005 -0.00022 0.00002 -0.00003 0.00003 128 2S -0.00001 -0.00040 0.00008 -0.00154 0.00004 129 13 H 1S 0.00132 -0.00004 0.00101 0.00283 0.00004 130 2S 0.00065 -0.00067 0.00042 0.00417 0.00009 131 14 H 1S 0.00132 -0.00004 0.00101 -0.00283 0.00004 132 2S 0.00065 -0.00067 0.00042 -0.00417 0.00009 133 15 H 1S -0.02661 -0.01227 0.00477 0.00000 -0.00097 134 2S -0.01505 -0.00986 -0.00445 0.00000 -0.00204 135 16 H 1S -0.03753 -0.01417 -0.02281 0.00000 -0.00325 136 2S -0.02714 -0.01854 -0.02843 0.00000 -0.00471 137 17 H 1S 0.09952 -0.06358 0.04417 -0.10377 -0.00201 138 2S 0.02080 -0.04501 0.03210 -0.07813 -0.00088 139 18 H 1S 0.11655 0.02156 -0.12561 0.00000 -0.00757 140 2S 0.03260 0.01472 -0.09271 0.00000 -0.00568 141 19 H 1S 0.09952 -0.06358 0.04417 0.10377 -0.00201 142 2S 0.02080 -0.04501 0.03210 0.07813 -0.00088 11 12 13 14 15 11 4YY 0.00158 12 4ZZ -0.00051 0.00116 13 4XY 0.00000 -0.00056 0.00071 14 4XZ 0.00000 0.00000 0.00000 0.00103 15 4YZ 0.00000 0.00000 0.00000 -0.00058 0.00057 16 2 C 1S 0.00045 0.00279 -0.00481 0.00000 0.00000 17 2S -0.00208 -0.00629 0.00933 0.00000 0.00000 18 2PX 0.00150 0.00765 -0.01095 0.00000 0.00000 19 2PY 0.01049 0.00267 0.00172 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00547 0.00435 21 3S -0.00136 -0.00475 0.00812 0.00000 0.00000 22 3PX 0.00201 0.00256 -0.00416 0.00000 0.00000 23 3PY 0.00448 -0.00027 0.00139 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00396 0.00213 25 4XX -0.00074 0.00051 -0.00036 0.00000 0.00000 26 4YY 0.00116 -0.00039 0.00027 0.00000 0.00000 27 4ZZ 0.00000 0.00026 -0.00037 0.00000 0.00000 28 4XY 0.00051 -0.00052 0.00035 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00102 -0.00042 30 4YZ 0.00000 0.00000 0.00000 -0.00006 -0.00015 31 3 C 1S 0.00139 -0.00078 0.00108 0.00000 0.00000 32 2S -0.00288 0.00177 -0.00238 0.00000 0.00000 33 2PX 0.00496 -0.00143 0.00313 0.00000 0.00000 34 2PY -0.00177 0.00105 -0.00087 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.01258 0.00023 36 3S -0.00497 0.00394 -0.00249 0.00000 0.00000 37 3PX 0.00068 0.00133 0.00014 0.00000 0.00000 38 3PY -0.00143 0.00084 -0.00010 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00926 -0.00043 40 4XX -0.00018 -0.00036 0.00036 0.00000 0.00000 41 4YY 0.00034 0.00013 -0.00009 0.00000 0.00000 42 4ZZ 0.00006 0.00001 0.00002 0.00000 0.00000 43 4XY 0.00000 -0.00007 0.00005 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00016 45 4YZ 0.00000 0.00000 0.00000 0.00035 0.00003 46 4 C 1S -0.00028 0.00004 -0.00024 0.00000 0.00000 47 2S 0.00029 -0.00043 0.00078 0.00000 0.00000 48 2PX -0.00039 0.00070 -0.00139 0.00000 0.00000 49 2PY -0.00064 0.00035 -0.00097 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00459 -0.00071 51 3S 0.00168 -0.00323 0.00194 0.00000 0.00000 52 3PX -0.00079 0.00086 -0.00002 0.00000 0.00000 53 3PY -0.00049 0.00192 -0.00167 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00247 -0.00045 55 4XX -0.00008 0.00014 -0.00017 0.00000 0.00000 56 4YY 0.00001 -0.00005 -0.00001 0.00000 0.00000 57 4ZZ -0.00003 -0.00002 0.00005 0.00000 0.00000 58 4XY 0.00012 -0.00007 0.00010 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00076 0.00002 60 4YZ 0.00000 0.00000 0.00000 -0.00033 -0.00001 61 5 O 1S 0.00023 0.00008 -0.00012 0.00000 0.00000 62 2S -0.00065 0.00003 -0.00004 0.00000 0.00000 63 2PX 0.00066 -0.00020 0.00026 0.00000 0.00000 64 2PY -0.00012 0.00013 0.00039 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00459 -0.00021 66 3S -0.00073 -0.00060 0.00069 0.00000 0.00000 67 3PX 0.00040 -0.00016 0.00004 0.00000 0.00000 68 3PY -0.00022 0.00024 -0.00007 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00370 -0.00007 70 4XX 0.00007 0.00002 -0.00001 0.00000 0.00000 71 4YY -0.00007 0.00003 -0.00003 0.00000 0.00000 72 4ZZ -0.00006 0.00003 -0.00004 0.00000 0.00000 73 4XY -0.00002 -0.00001 0.00006 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00028 -0.00001 75 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00003 76 6 H 1S 0.00032 -0.00012 0.00029 0.00000 0.00000 77 2S 0.00042 -0.00023 0.00031 0.00000 0.00000 78 7 O 1S 0.00009 -0.00013 0.00022 0.00000 0.00000 79 2S -0.00020 0.00023 -0.00043 0.00000 0.00000 80 2PX 0.00041 -0.00045 0.00067 0.00000 0.00000 81 2PY 0.00020 0.00026 -0.00021 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 -0.00505 0.00032 83 3S -0.00060 0.00156 -0.00192 0.00000 0.00000 84 3PX 0.00020 -0.00060 0.00063 0.00000 0.00000 85 3PY 0.00014 0.00021 -0.00020 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 -0.00406 0.00030 87 4XX 0.00005 -0.00008 0.00013 0.00000 0.00000 88 4YY 0.00001 -0.00004 0.00003 0.00000 0.00000 89 4ZZ -0.00003 -0.00005 0.00005 0.00000 0.00000 90 4XY 0.00001 -0.00003 0.00004 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 -0.00012 0.00002 92 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 93 8 C 1S -0.00008 -0.00002 -0.00007 0.00000 0.00000 94 2S 0.00007 -0.00007 0.00017 0.00000 0.00000 95 2PX -0.00034 0.00038 -0.00052 0.00000 0.00000 96 2PY -0.00027 0.00002 -0.00012 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00082 0.00003 98 3S 0.00020 -0.00020 0.00035 0.00000 0.00000 99 3PX -0.00043 0.00036 -0.00026 0.00000 0.00000 100 3PY 0.00002 -0.00006 -0.00013 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00015 0.00009 102 4XX 0.00002 0.00000 0.00001 0.00000 0.00000 103 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 104 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00001 -0.00001 0.00001 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00018 -0.00001 107 4YZ 0.00000 0.00000 0.00000 0.00015 -0.00001 108 9 C 1S -0.00001 -0.00003 0.00002 0.00000 0.00000 109 2S -0.00001 0.00005 -0.00004 0.00000 0.00000 110 2PX 0.00002 -0.00018 0.00017 0.00000 0.00000 111 2PY 0.00007 0.00008 -0.00005 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00005 -0.00002 113 3S 0.00021 -0.00003 -0.00014 0.00000 0.00000 114 3PX -0.00001 -0.00010 0.00015 0.00000 0.00000 115 3PY 0.00013 -0.00001 -0.00007 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00049 -0.00005 117 4XX 0.00001 -0.00002 0.00002 0.00000 0.00000 118 4YY -0.00001 0.00001 -0.00001 0.00000 0.00000 119 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 120 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 123 10 H 1S 0.00006 -0.00010 0.00011 0.00000 0.00000 124 2S 0.00006 -0.00011 0.00013 0.00000 0.00000 125 11 H 1S -0.00004 0.00002 -0.00003 -0.00005 -0.00001 126 2S -0.00005 0.00001 -0.00004 -0.00042 0.00002 127 12 H 1S -0.00004 0.00002 -0.00003 0.00005 0.00001 128 2S -0.00005 0.00001 -0.00004 0.00042 -0.00002 129 13 H 1S -0.00010 0.00000 -0.00001 -0.00082 0.00002 130 2S -0.00013 0.00003 -0.00007 -0.00089 0.00008 131 14 H 1S -0.00010 0.00000 -0.00001 0.00082 -0.00002 132 2S -0.00013 0.00003 -0.00007 0.00089 -0.00008 133 15 H 1S 0.00095 0.00043 -0.00061 0.00000 0.00000 134 2S 0.00228 0.00006 -0.00017 0.00000 0.00000 135 16 H 1S 0.00726 -0.00156 0.00424 0.00000 0.00000 136 2S 0.00681 -0.00051 0.00105 0.00000 0.00000 137 17 H 1S -0.00492 0.00817 -0.00517 0.00948 -0.00766 138 2S -0.00391 0.00562 -0.00338 0.00774 -0.00561 139 18 H 1S 0.01534 -0.00698 -0.00249 0.00000 0.00000 140 2S 0.01171 -0.00537 -0.00108 0.00000 0.00000 141 19 H 1S -0.00492 0.00817 -0.00517 -0.00948 0.00766 142 2S -0.00391 0.00562 -0.00338 -0.00774 0.00561 16 17 18 19 20 16 2 C 1S 2.05439 17 2S -0.07142 0.35046 18 2PX 0.00132 -0.00951 0.44313 19 2PY -0.00296 -0.00337 0.00192 0.45254 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.24988 21 3S -0.16854 0.28019 0.01107 0.05080 0.00000 22 3PX 0.00233 -0.01101 0.15059 0.01844 0.00000 23 3PY -0.00858 0.02340 -0.00628 0.15567 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15078 25 4XX -0.01667 -0.00337 0.00201 -0.01473 0.00000 26 4YY -0.02003 0.00209 -0.00172 0.02483 0.00000 27 4ZZ -0.01105 -0.01680 -0.00096 -0.00156 0.00000 28 4XY -0.00017 -0.00001 -0.01550 0.00269 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00996 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00588 31 3 C 1S 0.01918 -0.03899 -0.07492 0.04375 0.00000 32 2S -0.03827 0.06961 0.15342 -0.09217 0.00000 33 2PX 0.07125 -0.14441 -0.23273 0.15300 0.00000 34 2PY -0.04128 0.08559 0.14998 -0.05869 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.28483 36 3S 0.00140 0.01595 0.08852 -0.06069 0.00000 37 3PX 0.00980 -0.03207 -0.02884 0.06951 0.00000 38 3PY -0.00399 0.01248 0.01817 -0.01624 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.19062 40 4XX -0.00321 0.00558 -0.00814 -0.00880 0.00000 41 4YY 0.00030 -0.00252 0.00082 0.01324 0.00000 42 4ZZ 0.00204 -0.00441 -0.00537 0.00293 0.00000 43 4XY 0.00479 -0.00909 -0.01091 -0.00284 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00403 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00879 46 4 C 1S -0.00450 0.00790 0.01661 -0.00110 0.00000 47 2S 0.01112 -0.02101 -0.04684 0.00074 0.00000 48 2PX -0.01372 0.03197 0.05115 0.00043 0.00000 49 2PY -0.00638 0.01300 0.03108 -0.00634 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.08912 51 3S 0.00707 -0.01151 -0.07023 -0.03497 0.00000 52 3PX -0.00034 -0.00037 -0.01027 0.02134 0.00000 53 3PY -0.00361 0.00698 0.06610 0.01129 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.04484 55 4XX -0.00232 0.00498 0.01235 -0.00367 0.00000 56 4YY 0.00054 -0.00137 -0.00318 0.00116 0.00000 57 4ZZ -0.00004 -0.00012 -0.00117 -0.00027 0.00000 58 4XY 0.00125 -0.00257 -0.00498 0.00341 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01617 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00668 61 5 O 1S -0.00173 0.00394 0.00511 0.00538 0.00000 62 2S 0.00428 -0.00954 -0.00789 -0.01576 0.00000 63 2PX -0.00720 0.01803 0.01290 0.02399 0.00000 64 2PY -0.00104 0.00092 0.00887 -0.01233 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.08901 66 3S 0.00617 -0.01424 -0.04347 -0.01686 0.00000 67 3PX -0.00394 0.01050 0.01086 0.00911 0.00000 68 3PY -0.00065 0.00043 0.01404 -0.01359 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07118 70 4XX -0.00078 0.00171 0.00358 0.00186 0.00000 71 4YY 0.00068 -0.00120 -0.00057 -0.00181 0.00000 72 4ZZ 0.00028 -0.00065 0.00057 -0.00188 0.00000 73 4XY 0.00049 -0.00119 -0.00165 -0.00095 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00564 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00053 76 6 H 1S -0.00294 0.00690 0.00601 0.00904 0.00000 77 2S -0.00121 0.00263 -0.00103 0.00744 0.00000 78 7 O 1S 0.00211 -0.00409 -0.01036 0.00316 0.00000 79 2S -0.00494 0.00958 0.01868 -0.00898 0.00000 80 2PX 0.00821 -0.01978 -0.03158 0.01290 0.00000 81 2PY 0.00213 -0.00093 0.00070 0.00252 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09940 83 3S -0.00973 0.02030 0.08530 -0.01323 0.00000 84 3PX 0.00372 -0.01011 -0.02759 0.00091 0.00000 85 3PY 0.00166 -0.00170 0.00361 -0.00043 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07975 87 4XX 0.00098 -0.00219 -0.00631 0.00121 0.00000 88 4YY 0.00004 -0.00023 -0.00201 0.00004 0.00000 89 4ZZ -0.00013 -0.00007 -0.00167 -0.00082 0.00000 90 4XY 0.00033 -0.00096 -0.00152 0.00030 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00209 92 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00337 93 8 C 1S -0.00076 0.00203 0.00334 -0.00057 0.00000 94 2S 0.00194 -0.00470 -0.00874 0.00115 0.00000 95 2PX -0.00588 0.01299 0.02509 -0.00831 0.00000 96 2PY -0.00136 0.00194 0.00679 -0.00501 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.01636 98 3S 0.00355 -0.00733 -0.01699 0.00427 0.00000 99 3PX -0.00140 0.00263 0.00864 -0.00635 0.00000 100 3PY -0.00214 0.00407 0.00856 -0.00163 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00208 102 4XX 0.00031 -0.00053 -0.00073 0.00071 0.00000 103 4YY -0.00006 0.00011 0.00013 -0.00008 0.00000 104 4ZZ -0.00011 0.00019 0.00024 -0.00047 0.00000 105 4XY 0.00022 -0.00057 -0.00074 0.00020 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00359 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00300 108 9 C 1S 0.00021 -0.00063 -0.00103 -0.00006 0.00000 109 2S -0.00023 0.00082 0.00125 -0.00004 0.00000 110 2PX 0.00157 -0.00412 -0.00645 0.00158 0.00000 111 2PY -0.00060 0.00162 0.00247 0.00107 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00082 113 3S -0.00221 0.00535 0.00899 0.00150 0.00000 114 3PX 0.00161 -0.00369 -0.00696 0.00030 0.00000 115 3PY -0.00104 0.00246 0.00426 0.00121 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00920 117 4XX 0.00016 -0.00035 -0.00081 0.00027 0.00000 118 4YY -0.00012 0.00026 0.00061 -0.00022 0.00000 119 4ZZ 0.00000 -0.00001 0.00004 -0.00015 0.00000 120 4XY 0.00006 -0.00016 -0.00021 0.00002 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00062 123 10 H 1S 0.00096 -0.00235 -0.00434 0.00171 0.00000 124 2S 0.00102 -0.00254 -0.00501 0.00207 0.00000 125 11 H 1S -0.00013 0.00034 0.00093 -0.00077 -0.00104 126 2S -0.00032 0.00055 0.00169 -0.00096 -0.00818 127 12 H 1S -0.00013 0.00034 0.00093 -0.00077 0.00104 128 2S -0.00032 0.00055 0.00169 -0.00096 0.00818 129 13 H 1S -0.00030 0.00010 0.00096 -0.00200 -0.01608 130 2S -0.00082 0.00136 0.00373 -0.00287 -0.01683 131 14 H 1S -0.00030 0.00010 0.00096 -0.00200 0.01608 132 2S -0.00082 0.00136 0.00373 -0.00287 0.01683 133 15 H 1S 0.01142 -0.02856 -0.02348 0.03616 0.00000 134 2S 0.01212 -0.02914 -0.03424 0.06957 0.00000 135 16 H 1S -0.05988 0.11540 0.00015 0.27702 0.00000 136 2S -0.00603 0.01459 0.00497 0.20261 0.00000 137 17 H 1S 0.00867 -0.02289 0.03129 0.00420 -0.02011 138 2S 0.01155 -0.02408 0.04772 0.00773 0.00275 139 18 H 1S 0.00878 -0.02247 0.02047 0.03146 0.00000 140 2S 0.00880 -0.02272 0.02966 0.06240 0.00000 141 19 H 1S 0.00867 -0.02289 0.03129 0.00420 0.02011 142 2S 0.01155 -0.02408 0.04772 0.00773 -0.00275 21 22 23 24 25 21 3S 0.25287 22 3PX 0.00363 0.06243 23 3PY 0.03198 0.00220 0.05823 24 3PZ 0.00000 0.00000 0.00000 0.09215 25 4XX -0.00456 -0.00003 -0.00549 0.00000 0.00139 26 4YY 0.00546 0.00098 0.00925 0.00000 -0.00120 27 4ZZ -0.01261 -0.00020 -0.00179 0.00000 0.00030 28 4XY -0.00080 -0.00443 0.00148 0.00000 -0.00010 29 4XZ 0.00000 0.00000 0.00000 0.00660 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00348 0.00000 31 3 C 1S -0.00264 -0.00943 0.00864 0.00000 -0.00361 32 2S 0.02611 0.03385 -0.02249 0.00000 0.00641 33 2PX -0.13071 -0.08181 0.05192 0.00000 0.00081 34 2PY 0.06713 0.04150 -0.01664 0.00000 0.01064 35 2PZ 0.00000 0.00000 0.00000 0.17569 0.00000 36 3S -0.02664 -0.00132 -0.01289 0.00000 0.00544 37 3PX -0.02018 -0.00901 0.02074 0.00000 -0.00021 38 3PY 0.00318 -0.00326 -0.00303 0.00000 0.00393 39 3PZ 0.00000 0.00000 0.00000 0.11799 0.00000 40 4XX 0.00328 -0.00370 -0.00271 0.00000 0.00045 41 4YY -0.00121 0.00092 0.00471 0.00000 -0.00075 42 4ZZ -0.00219 -0.00097 0.00038 0.00000 -0.00023 43 4XY -0.00946 -0.00441 -0.00109 0.00000 0.00048 44 4XZ 0.00000 0.00000 0.00000 -0.00248 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00546 0.00000 46 4 C 1S 0.02132 0.02267 -0.00159 0.00000 -0.00215 47 2S -0.04974 -0.04840 0.00433 0.00000 0.00525 48 2PX 0.05375 0.01682 -0.01219 0.00000 -0.00949 49 2PY -0.00893 -0.00029 0.01291 0.00000 -0.00348 50 2PZ 0.00000 0.00000 0.00000 0.05271 0.00000 51 3S -0.03499 -0.03905 -0.00582 0.00000 0.00409 52 3PX -0.00310 -0.01189 0.00967 0.00000 -0.00266 53 3PY 0.01189 0.02174 0.00024 0.00000 -0.00018 54 3PZ 0.00000 0.00000 0.00000 0.02684 0.00000 55 4XX 0.00468 0.00384 -0.00229 0.00000 0.00033 56 4YY -0.00071 0.00010 0.00119 0.00000 -0.00064 57 4ZZ 0.00090 0.00097 -0.00006 0.00000 -0.00005 58 4XY -0.00744 -0.00515 0.00363 0.00000 0.00018 59 4XZ 0.00000 0.00000 0.00000 -0.01076 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00292 0.00000 61 5 O 1S 0.00592 -0.01215 0.00243 0.00000 0.00002 62 2S -0.02010 0.02188 -0.00354 0.00000 -0.00002 63 2PX -0.00975 -0.04654 0.02408 0.00000 -0.00207 64 2PY 0.02889 0.04238 -0.02191 0.00000 0.00277 65 2PZ 0.00000 0.00000 0.00000 -0.04053 0.00000 66 3S -0.01483 0.02453 -0.00680 0.00000 -0.00141 67 3PX -0.00739 -0.02866 0.01310 0.00000 -0.00097 68 3PY 0.01485 0.02815 -0.01515 0.00000 0.00192 69 3PZ 0.00000 0.00000 0.00000 -0.03338 0.00000 70 4XX 0.00045 -0.00070 0.00129 0.00000 -0.00005 71 4YY -0.00257 -0.00150 -0.00036 0.00000 0.00025 72 4ZZ 0.00071 0.00132 -0.00135 0.00000 0.00010 73 4XY -0.00030 0.00247 -0.00099 0.00000 0.00041 74 4XZ 0.00000 0.00000 0.00000 -0.00294 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00070 0.00000 76 6 H 1S -0.00334 -0.00868 0.00774 0.00000 0.00008 77 2S 0.00017 -0.00531 0.00387 0.00000 0.00082 78 7 O 1S -0.02113 -0.00709 0.00898 0.00000 0.00024 79 2S 0.04686 0.01126 -0.02115 0.00000 -0.00054 80 2PX -0.04283 -0.01465 0.01724 0.00000 0.00222 81 2PY -0.02917 -0.01690 -0.00464 0.00000 -0.00027 82 2PZ 0.00000 0.00000 0.00000 -0.07992 0.00000 83 3S 0.07396 0.04718 -0.02749 0.00000 0.00012 84 3PX -0.02342 -0.01342 0.00694 0.00000 0.00103 85 3PY -0.01949 -0.00707 -0.00359 0.00000 0.00047 86 3PZ 0.00000 0.00000 0.00000 -0.06230 0.00000 87 4XX -0.00178 -0.00254 0.00047 0.00000 0.00021 88 4YY -0.00302 -0.00223 0.00036 0.00000 -0.00014 89 4ZZ -0.00057 -0.00036 0.00029 0.00000 0.00000 90 4XY -0.00106 0.00033 0.00037 0.00000 0.00009 91 4XZ 0.00000 0.00000 0.00000 -0.00094 0.00000 92 4YZ 0.00000 0.00000 0.00000 -0.00277 0.00000 93 8 C 1S -0.00328 -0.00152 0.00124 0.00000 -0.00030 94 2S 0.00013 0.00077 -0.00147 0.00000 0.00055 95 2PX 0.02606 0.01290 -0.00403 0.00000 -0.00134 96 2PY 0.00678 0.01030 -0.00538 0.00000 -0.00023 97 2PZ 0.00000 0.00000 0.00000 0.01523 0.00000 98 3S -0.00425 -0.00014 0.00097 0.00000 0.00047 99 3PX 0.01229 0.00832 -0.00474 0.00000 -0.00002 100 3PY 0.00423 0.00292 -0.00135 0.00000 -0.00053 101 3PZ 0.00000 0.00000 0.00000 -0.00028 0.00000 102 4XX -0.00178 -0.00124 0.00017 0.00000 0.00002 103 4YY 0.00068 0.00032 0.00006 0.00000 0.00000 104 4ZZ 0.00081 0.00071 -0.00035 0.00000 -0.00003 105 4XY -0.00029 0.00003 0.00008 0.00000 0.00008 106 4XZ 0.00000 0.00000 0.00000 0.00274 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00251 0.00000 108 9 C 1S 0.00002 0.00054 -0.00016 0.00000 0.00008 109 2S -0.00025 -0.00066 0.00002 0.00000 -0.00013 110 2PX -0.00948 -0.00178 0.00094 0.00000 0.00046 111 2PY 0.00409 -0.00077 0.00135 0.00000 -0.00013 112 2PZ 0.00000 0.00000 0.00000 -0.00018 0.00000 113 3S -0.00163 -0.00437 0.00187 0.00000 -0.00066 114 3PX -0.00624 -0.00092 -0.00010 0.00000 0.00039 115 3PY 0.00123 -0.00152 0.00137 0.00000 -0.00031 116 3PZ 0.00000 0.00000 0.00000 0.00591 0.00000 117 4XX -0.00052 -0.00041 0.00017 0.00000 0.00004 118 4YY 0.00064 0.00042 -0.00020 0.00000 -0.00003 119 4ZZ -0.00001 0.00017 -0.00017 0.00000 0.00000 120 4XY -0.00043 -0.00002 0.00003 0.00000 0.00002 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00059 0.00000 123 10 H 1S -0.00584 -0.00239 0.00131 0.00000 0.00026 124 2S -0.00466 -0.00223 0.00166 0.00000 0.00029 125 11 H 1S -0.00034 0.00063 -0.00076 -0.00133 -0.00006 126 2S 0.00133 0.00166 -0.00093 -0.00643 -0.00009 127 12 H 1S -0.00034 0.00063 -0.00076 0.00133 -0.00006 128 2S 0.00133 0.00166 -0.00093 0.00643 -0.00009 129 13 H 1S 0.00510 0.00501 -0.00259 -0.01364 0.00001 130 2S 0.00547 0.00460 -0.00208 -0.01501 -0.00004 131 14 H 1S 0.00510 0.00501 -0.00259 0.01364 0.00001 132 2S 0.00547 0.00460 -0.00208 0.01501 -0.00004 133 15 H 1S -0.03008 -0.00779 0.01409 0.00000 -0.00512 134 2S -0.02042 -0.00722 0.02494 0.00000 -0.00583 135 16 H 1S 0.12716 0.01084 0.10451 0.00000 -0.01119 136 2S 0.03674 0.01544 0.07124 0.00000 -0.00875 137 17 H 1S -0.02794 0.01391 -0.00417 -0.00488 0.00596 138 2S -0.01923 0.01602 -0.00309 0.00722 0.00301 139 18 H 1S -0.03396 0.02547 0.02225 0.00000 -0.00374 140 2S -0.01949 0.02282 0.02840 0.00000 -0.00525 141 19 H 1S -0.02794 0.01391 -0.00417 0.00488 0.00596 142 2S -0.01923 0.01602 -0.00309 -0.00722 0.00301 26 27 28 29 30 26 4YY 0.00216 27 4ZZ -0.00009 0.00094 28 4XY 0.00024 0.00002 0.00102 29 4XZ 0.00000 0.00000 0.00000 0.00112 30 4YZ 0.00000 0.00000 0.00000 -0.00017 0.00014 31 3 C 1S 0.00112 0.00216 0.00521 0.00000 0.00000 32 2S -0.00389 -0.00452 -0.01029 0.00000 0.00000 33 2PX 0.00490 0.00621 0.01094 0.00000 0.00000 34 2PY -0.01284 -0.00358 0.00225 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.01728 -0.00624 36 3S -0.00373 -0.00168 -0.00954 0.00000 0.00000 37 3PX 0.00240 0.00119 0.00098 0.00000 0.00000 38 3PY -0.00504 -0.00026 0.00177 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.01216 -0.00412 40 4XX -0.00066 -0.00016 0.00052 0.00000 0.00000 41 4YY 0.00121 0.00001 -0.00036 0.00000 0.00000 42 4ZZ 0.00008 0.00027 0.00039 0.00000 0.00000 43 4XY -0.00048 0.00045 0.00059 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00010 45 4YZ 0.00000 0.00000 0.00000 0.00052 -0.00019 46 4 C 1S 0.00145 -0.00072 -0.00180 0.00000 0.00000 47 2S -0.00344 0.00140 0.00405 0.00000 0.00000 48 2PX 0.00553 -0.00020 -0.00419 0.00000 0.00000 49 2PY 0.00207 -0.00056 -0.00191 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00766 -0.00196 51 3S -0.00378 0.00097 0.00567 0.00000 0.00000 52 3PX 0.00223 0.00021 -0.00142 0.00000 0.00000 53 3PY 0.00006 -0.00040 -0.00245 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00390 -0.00097 55 4XX -0.00042 -0.00023 -0.00037 0.00000 0.00000 56 4YY 0.00064 0.00004 -0.00019 0.00000 0.00000 57 4ZZ -0.00002 -0.00002 -0.00002 0.00000 0.00000 58 4XY 0.00009 0.00004 -0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00095 0.00033 60 4YZ 0.00000 0.00000 0.00000 -0.00036 0.00018 61 5 O 1S -0.00027 -0.00007 0.00000 0.00000 0.00000 62 2S 0.00026 0.00028 0.00026 0.00000 0.00000 63 2PX 0.00042 -0.00040 -0.00234 0.00000 0.00000 64 2PY -0.00247 -0.00036 0.00021 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00353 0.00239 66 3S 0.00190 0.00041 0.00066 0.00000 0.00000 67 3PX -0.00008 -0.00021 -0.00141 0.00000 0.00000 68 3PY -0.00185 -0.00016 0.00010 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00321 0.00187 70 4XX -0.00003 -0.00007 -0.00020 0.00000 0.00000 71 4YY -0.00024 0.00008 0.00014 0.00000 0.00000 72 4ZZ -0.00013 0.00003 0.00000 0.00000 0.00000 73 4XY -0.00027 0.00000 0.00020 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00027 0.00014 75 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 76 6 H 1S -0.00050 -0.00029 -0.00069 0.00000 0.00000 77 2S -0.00067 -0.00019 0.00044 0.00000 0.00000 78 7 O 1S 0.00014 0.00023 0.00020 0.00000 0.00000 79 2S -0.00023 -0.00026 -0.00035 0.00000 0.00000 80 2PX -0.00061 -0.00005 0.00092 0.00000 0.00000 81 2PY -0.00026 0.00092 0.00063 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 -0.00521 0.00159 83 3S -0.00089 -0.00115 -0.00236 0.00000 0.00000 84 3PX -0.00042 0.00009 0.00081 0.00000 0.00000 85 3PY -0.00056 0.00053 0.00050 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 -0.00445 0.00133 87 4XX -0.00007 0.00009 0.00027 0.00000 0.00000 88 4YY 0.00009 0.00006 0.00004 0.00000 0.00000 89 4ZZ -0.00002 0.00000 0.00003 0.00000 0.00000 90 4XY -0.00001 -0.00002 0.00001 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 -0.00020 0.00005 92 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00005 93 8 C 1S 0.00008 -0.00001 -0.00013 0.00000 0.00000 94 2S -0.00017 0.00008 0.00038 0.00000 0.00000 95 2PX 0.00048 -0.00024 -0.00115 0.00000 0.00000 96 2PY 0.00008 -0.00029 -0.00027 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00051 -0.00025 98 3S 0.00013 0.00019 0.00067 0.00000 0.00000 99 3PX -0.00024 -0.00001 -0.00028 0.00000 0.00000 100 3PY 0.00027 -0.00027 -0.00049 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00043 0.00005 102 4XX -0.00001 0.00003 0.00004 0.00000 0.00000 103 4YY 0.00000 -0.00001 -0.00001 0.00000 0.00000 104 4ZZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 105 4XY -0.00003 -0.00002 0.00003 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00020 -0.00006 107 4YZ 0.00000 0.00000 0.00000 0.00015 -0.00005 108 9 C 1S -0.00002 -0.00003 0.00004 0.00000 0.00000 109 2S 0.00003 0.00006 -0.00004 0.00000 0.00000 110 2PX -0.00021 -0.00011 0.00026 0.00000 0.00000 111 2PY 0.00005 0.00005 -0.00017 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00009 -0.00001 113 3S 0.00029 -0.00007 -0.00043 0.00000 0.00000 114 3PX -0.00019 0.00004 0.00031 0.00000 0.00000 115 3PY 0.00018 -0.00004 -0.00026 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00059 -0.00018 117 4XX -0.00002 0.00000 0.00003 0.00000 0.00000 118 4YY 0.00001 -0.00001 -0.00003 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00001 123 10 H 1S -0.00012 -0.00002 0.00016 0.00000 0.00000 124 2S -0.00010 -0.00004 0.00018 0.00000 0.00000 125 11 H 1S 0.00002 0.00000 -0.00001 -0.00002 0.00002 126 2S 0.00005 -0.00004 -0.00008 -0.00044 0.00015 127 12 H 1S 0.00002 0.00000 -0.00001 0.00002 -0.00002 128 2S 0.00005 -0.00004 -0.00008 0.00044 -0.00015 129 13 H 1S 0.00001 -0.00011 -0.00004 -0.00071 0.00026 130 2S -0.00004 -0.00013 -0.00014 -0.00091 0.00024 131 14 H 1S 0.00001 -0.00011 -0.00004 0.00071 -0.00026 132 2S -0.00004 -0.00013 -0.00014 0.00091 -0.00024 133 15 H 1S 0.00830 0.00041 -0.00529 0.00000 0.00000 134 2S 0.00842 0.00072 -0.00194 0.00000 0.00000 135 16 H 1S 0.01780 -0.00646 0.00166 0.00000 0.00000 136 2S 0.01373 -0.00167 0.00101 0.00000 0.00000 137 17 H 1S -0.00353 0.00052 -0.00195 0.00798 0.00122 138 2S -0.00229 0.00087 -0.00310 0.00690 0.00051 139 18 H 1S 0.00828 -0.00027 0.00673 0.00000 0.00000 140 2S 0.00850 0.00010 0.00365 0.00000 0.00000 141 19 H 1S -0.00353 0.00052 -0.00195 -0.00798 -0.00122 142 2S -0.00229 0.00087 -0.00310 -0.00690 -0.00051 31 32 33 34 35 31 3 C 1S 2.05221 32 2S -0.06128 0.32316 33 2PX 0.00884 -0.01983 0.39442 34 2PY 0.00855 -0.01071 -0.02551 0.42794 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37738 36 3S -0.16943 0.26331 0.02645 -0.06263 0.00000 37 3PX -0.00484 0.00776 0.08908 -0.01033 0.00000 38 3PY 0.00679 -0.02773 0.01655 0.14359 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.25519 40 4XX -0.01714 -0.00297 0.00388 0.01111 0.00000 41 4YY -0.02101 0.00345 0.00101 -0.01989 0.00000 42 4ZZ -0.01157 -0.01584 -0.00082 0.00066 0.00000 43 4XY 0.00083 -0.00193 0.01668 0.00448 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00267 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01167 46 4 C 1S 0.01759 -0.03578 -0.07579 -0.04352 0.00000 47 2S -0.03788 0.07046 0.17489 0.10075 0.00000 48 2PX 0.06269 -0.12237 -0.23661 -0.15048 0.00000 49 2PY 0.03290 -0.06654 -0.13451 -0.04965 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.16521 51 3S 0.00147 0.02204 0.13266 0.09526 0.00000 52 3PX 0.00288 -0.02017 -0.02809 -0.06267 0.00000 53 3PY -0.00310 0.00575 -0.05381 0.01655 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.08181 55 4XX -0.00490 0.00814 -0.00561 0.01060 0.00000 56 4YY 0.00209 -0.00610 -0.01006 -0.01843 0.00000 57 4ZZ 0.00109 -0.00271 -0.00196 -0.00110 0.00000 58 4XY -0.00683 0.01230 0.01641 -0.00184 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01909 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00881 61 5 O 1S -0.00441 0.00853 0.01145 0.01620 0.00000 62 2S 0.01069 -0.02018 -0.03084 -0.03546 0.00000 63 2PX -0.01257 0.02175 0.02845 0.02876 0.00000 64 2PY -0.01246 0.03024 0.03606 0.03995 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.08436 66 3S 0.01560 -0.03460 -0.03808 -0.10049 0.00000 67 3PX -0.00851 0.01614 0.01604 0.02222 0.00000 68 3PY -0.00533 0.01520 0.00894 0.02962 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07486 70 4XX -0.00086 0.00232 0.00130 0.00485 0.00000 71 4YY -0.00004 0.00070 0.00310 0.00468 0.00000 72 4ZZ 0.00032 -0.00041 -0.00129 0.00049 0.00000 73 4XY -0.00136 0.00294 0.00709 0.00561 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00609 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 76 6 H 1S -0.00875 0.01707 0.02827 0.02988 0.00000 77 2S -0.00633 0.01239 0.03405 0.03622 0.00000 78 7 O 1S -0.00499 0.00982 0.02020 -0.00185 0.00000 79 2S 0.01266 -0.02485 -0.04563 0.00145 0.00000 80 2PX -0.01901 0.03736 0.06488 0.00854 0.00000 81 2PY -0.00586 0.01278 0.00878 -0.00752 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07975 83 3S 0.01355 -0.02437 -0.10790 0.03249 0.00000 84 3PX -0.00841 0.01643 0.03743 -0.00119 0.00000 85 3PY -0.00706 0.01546 0.01169 0.00484 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07261 87 4XX -0.00127 0.00280 0.01195 0.00199 0.00000 88 4YY 0.00039 -0.00065 -0.00051 -0.00386 0.00000 89 4ZZ 0.00047 -0.00111 0.00002 -0.00040 0.00000 90 4XY -0.00075 0.00150 0.00213 -0.00085 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00472 92 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00178 93 8 C 1S 0.00143 -0.00366 -0.00652 0.00012 0.00000 94 2S -0.00354 0.00728 0.01697 0.00064 0.00000 95 2PX 0.01166 -0.02252 -0.05029 -0.00632 0.00000 96 2PY 0.00473 -0.01060 -0.01892 -0.00252 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00409 98 3S -0.00393 0.00893 0.02864 -0.00464 0.00000 99 3PX 0.00509 -0.01062 -0.01988 0.00068 0.00000 100 3PY 0.00236 -0.00464 -0.01719 -0.00385 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00968 102 4XX -0.00055 0.00100 0.00124 -0.00052 0.00000 103 4YY 0.00021 -0.00057 -0.00032 0.00037 0.00000 104 4ZZ 0.00048 -0.00104 -0.00125 -0.00029 0.00000 105 4XY -0.00039 0.00068 0.00123 0.00040 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00326 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00216 108 9 C 1S -0.00019 0.00021 0.00121 0.00030 0.00000 109 2S 0.00040 -0.00071 -0.00179 -0.00090 0.00000 110 2PX -0.00248 0.00345 0.01023 0.00331 0.00000 111 2PY 0.00004 0.00030 -0.00206 -0.00030 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00238 113 3S 0.00010 0.00035 -0.01013 -0.00113 0.00000 114 3PX -0.00178 0.00301 0.00985 0.00052 0.00000 115 3PY -0.00010 0.00062 -0.00533 -0.00196 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.01136 117 4XX -0.00032 0.00061 0.00153 0.00031 0.00000 118 4YY 0.00023 -0.00042 -0.00126 -0.00030 0.00000 119 4ZZ 0.00010 -0.00022 -0.00029 -0.00011 0.00000 120 4XY -0.00001 -0.00006 0.00019 0.00013 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00019 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 123 10 H 1S -0.00190 0.00297 0.00796 0.00221 0.00000 124 2S -0.00184 0.00289 0.00930 0.00294 0.00000 125 11 H 1S 0.00058 -0.00115 -0.00226 -0.00063 0.00036 126 2S 0.00094 -0.00185 -0.00458 -0.00157 -0.00720 127 12 H 1S 0.00058 -0.00115 -0.00226 -0.00063 -0.00036 128 2S 0.00094 -0.00185 -0.00458 -0.00157 0.00720 129 13 H 1S 0.00152 -0.00337 -0.00440 -0.00064 -0.00986 130 2S 0.00240 -0.00518 -0.00880 0.00133 -0.01263 131 14 H 1S 0.00152 -0.00337 -0.00440 -0.00064 0.00986 132 2S 0.00240 -0.00518 -0.00880 0.00133 0.01263 133 15 H 1S -0.06300 0.12059 0.01386 -0.26654 0.00000 134 2S -0.01165 0.02518 0.01269 -0.18930 0.00000 135 16 H 1S 0.01181 -0.02990 0.03454 -0.03247 0.00000 136 2S 0.01301 -0.03054 0.04183 -0.07081 0.00000 137 17 H 1S -0.00565 0.01295 -0.01562 0.00554 0.04661 138 2S -0.00700 0.01527 -0.02291 0.00273 0.05671 139 18 H 1S 0.00848 -0.01777 0.02411 0.00056 0.00000 140 2S 0.00533 -0.01143 0.02335 -0.01612 0.00000 141 19 H 1S -0.00565 0.01295 -0.01562 0.00554 -0.04661 142 2S -0.00700 0.01527 -0.02291 0.00273 -0.05671 36 37 38 39 40 36 3S 0.28838 37 3PX 0.02236 0.03215 38 3PY -0.01958 -0.00059 0.06161 39 3PZ 0.00000 0.00000 0.00000 0.17511 40 4XX -0.00371 -0.00073 0.00411 0.00000 0.00113 41 4YY 0.00621 0.00146 -0.00707 0.00000 -0.00076 42 4ZZ -0.01189 -0.00063 0.00131 0.00000 0.00022 43 4XY -0.00017 0.00234 0.00317 0.00000 0.00052 44 4XZ 0.00000 0.00000 0.00000 -0.00211 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00767 0.00000 46 4 C 1S -0.01866 -0.00040 -0.01770 0.00000 -0.00518 47 2S 0.06310 0.01539 0.04688 0.00000 0.01036 48 2PX -0.09424 -0.05211 -0.05983 0.00000 -0.00291 49 2PY -0.02774 -0.05707 0.00918 0.00000 -0.00591 50 2PZ 0.00000 0.00000 0.00000 0.09397 0.00000 51 3S 0.01052 0.00675 0.03874 0.00000 0.00827 52 3PX 0.01952 -0.00561 -0.00844 0.00000 -0.00265 53 3PY 0.01187 -0.00182 -0.00162 0.00000 -0.00172 54 3PZ 0.00000 0.00000 0.00000 0.04755 0.00000 55 4XX 0.00805 0.00218 0.00083 0.00000 0.00019 56 4YY -0.00810 -0.00523 -0.00484 0.00000 -0.00066 57 4ZZ -0.00100 0.00099 -0.00043 0.00000 -0.00040 58 4XY 0.02183 0.00375 0.00385 0.00000 -0.00043 59 4XZ 0.00000 0.00000 0.00000 -0.01367 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00714 0.00000 61 5 O 1S 0.03178 0.01029 0.01081 0.00000 0.00037 62 2S -0.06627 -0.03269 -0.01717 0.00000 -0.00094 63 2PX 0.13519 0.01515 0.06881 0.00000 -0.00046 64 2PY -0.01682 0.04435 -0.02679 0.00000 0.00087 65 2PZ 0.00000 0.00000 0.00000 -0.08864 0.00000 66 3S -0.10234 -0.03616 -0.04881 0.00000 -0.00210 67 3PX 0.08262 0.00716 0.04293 0.00000 0.00000 68 3PY -0.01583 0.01993 -0.01654 0.00000 0.00066 69 3PZ 0.00000 0.00000 0.00000 -0.07166 0.00000 70 4XX 0.00795 0.00184 0.00439 0.00000 -0.00008 71 4YY 0.00015 -0.00109 0.00216 0.00000 0.00035 72 4ZZ -0.00225 0.00057 -0.00142 0.00000 0.00001 73 4XY -0.00262 0.00238 -0.00056 0.00000 0.00015 74 4XZ 0.00000 0.00000 0.00000 -0.00541 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00064 0.00000 76 6 H 1S 0.04993 0.01370 0.02966 0.00000 0.00010 77 2S 0.02362 0.01409 0.01952 0.00000 0.00088 78 7 O 1S 0.02993 -0.00560 0.00686 0.00000 -0.00158 79 2S -0.06463 0.01315 -0.01804 0.00000 0.00290 80 2PX 0.10408 0.02964 0.01948 0.00000 -0.00662 81 2PY 0.08563 0.00904 -0.01332 0.00000 0.00216 82 2PZ 0.00000 0.00000 0.00000 -0.06783 0.00000 83 3S -0.10128 0.00816 -0.02114 0.00000 0.00143 84 3PX 0.05392 0.01480 0.00979 0.00000 -0.00279 85 3PY 0.05469 0.00742 -0.00844 0.00000 0.00134 86 3PZ 0.00000 0.00000 0.00000 -0.05727 0.00000 87 4XX 0.00135 0.00253 0.00100 0.00000 0.00033 88 4YY 0.00591 -0.00066 -0.00044 0.00000 -0.00004 89 4ZZ -0.00082 -0.00078 0.00084 0.00000 -0.00011 90 4XY 0.00327 0.00187 0.00002 0.00000 -0.00040 91 4XZ 0.00000 0.00000 0.00000 -0.00275 0.00000 92 4YZ 0.00000 0.00000 0.00000 -0.00213 0.00000 93 8 C 1S 0.00703 -0.00240 0.00611 0.00000 0.00021 94 2S -0.00025 0.00667 -0.00652 0.00000 -0.00013 95 2PX -0.06868 -0.02805 -0.01058 0.00000 0.00185 96 2PY -0.02192 -0.00006 0.00701 0.00000 -0.00004 97 2PZ 0.00000 0.00000 0.00000 0.00239 0.00000 98 3S -0.00342 0.00442 -0.00822 0.00000 -0.00001 99 3PX -0.03709 -0.00904 -0.00872 0.00000 0.00084 100 3PY 0.00012 -0.00016 0.00630 0.00000 -0.00043 101 3PZ 0.00000 0.00000 0.00000 -0.00638 0.00000 102 4XX 0.00657 0.00191 -0.00018 0.00000 -0.00014 103 4YY -0.00261 -0.00066 0.00023 0.00000 0.00003 104 4ZZ -0.00329 -0.00073 -0.00001 0.00000 0.00007 105 4XY 0.00145 0.00146 0.00044 0.00000 -0.00020 106 4XZ 0.00000 0.00000 0.00000 0.00269 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00152 0.00000 108 9 C 1S 0.00095 0.00194 0.00057 0.00000 -0.00018 109 2S -0.00069 -0.00272 -0.00167 0.00000 0.00037 110 2PX 0.02652 0.01343 0.01270 0.00000 -0.00109 111 2PY -0.00396 -0.00382 -0.00719 0.00000 0.00039 112 2PZ 0.00000 0.00000 0.00000 0.00392 0.00000 113 3S 0.01732 -0.00335 0.00498 0.00000 0.00025 114 3PX 0.01324 0.00748 0.00260 0.00000 -0.00048 115 3PY 0.00646 -0.00162 -0.00144 0.00000 -0.00003 116 3PZ 0.00000 0.00000 0.00000 0.00964 0.00000 117 4XX 0.00180 0.00089 0.00028 0.00000 -0.00005 118 4YY -0.00140 -0.00043 -0.00042 0.00000 0.00002 119 4ZZ -0.00048 -0.00005 0.00006 0.00000 0.00001 120 4XY 0.00088 0.00047 0.00068 0.00000 -0.00005 121 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 123 10 H 1S 0.01754 0.00734 0.00605 0.00000 -0.00051 124 2S 0.01317 0.00670 0.00627 0.00000 -0.00053 125 11 H 1S -0.00189 -0.00101 0.00104 0.00139 0.00009 126 2S -0.00443 -0.00087 0.00049 -0.00451 -0.00007 127 12 H 1S -0.00189 -0.00101 0.00104 -0.00139 0.00009 128 2S -0.00443 -0.00087 0.00049 0.00451 -0.00007 129 13 H 1S -0.01525 -0.00007 -0.00005 -0.00692 0.00007 130 2S -0.01612 -0.00219 0.00176 -0.00778 0.00009 131 14 H 1S -0.01525 -0.00007 -0.00005 0.00692 0.00007 132 2S -0.01612 -0.00219 0.00176 0.00778 0.00009 133 15 H 1S 0.13416 0.01280 -0.09797 0.00000 -0.00858 134 2S 0.04292 0.00839 -0.06373 0.00000 -0.00663 135 16 H 1S -0.03384 0.02824 -0.01756 0.00000 -0.00425 136 2S -0.02897 0.02438 -0.03063 0.00000 -0.00511 137 17 H 1S 0.02854 0.00681 0.00727 0.04021 -0.00197 138 2S 0.02552 0.00383 0.00290 0.04511 -0.00217 139 18 H 1S -0.05002 -0.00711 -0.00917 0.00000 -0.00041 140 2S -0.03291 0.00050 -0.01419 0.00000 -0.00175 141 19 H 1S 0.02854 0.00681 0.00727 -0.04021 -0.00197 142 2S 0.02552 0.00383 0.00290 -0.04511 -0.00217 41 42 43 44 45 41 4YY 0.00161 42 4ZZ -0.00005 0.00091 43 4XY -0.00044 0.00004 0.00109 44 4XZ 0.00000 0.00000 0.00000 0.00023 45 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00039 46 4 C 1S 0.00124 0.00191 -0.00537 0.00000 0.00000 47 2S -0.00432 -0.00467 0.01233 0.00000 0.00000 48 2PX 0.00447 0.00682 -0.01261 0.00000 0.00000 49 2PY 0.00635 0.00322 -0.00280 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00501 0.00670 51 3S -0.00641 -0.00205 0.00943 0.00000 0.00000 52 3PX 0.00318 0.00108 -0.00233 0.00000 0.00000 53 3PY 0.00023 0.00026 -0.00291 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00221 0.00324 55 4XX -0.00063 -0.00025 -0.00044 0.00000 0.00000 56 4YY 0.00118 0.00025 -0.00039 0.00000 0.00000 57 4ZZ -0.00006 0.00019 -0.00032 0.00000 0.00000 58 4XY 0.00037 -0.00064 0.00060 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00054 -0.00058 60 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00006 61 5 O 1S -0.00168 -0.00052 -0.00050 0.00000 0.00000 62 2S 0.00327 0.00109 0.00059 0.00000 0.00000 63 2PX -0.00200 -0.00127 -0.00082 0.00000 0.00000 64 2PY -0.00611 -0.00037 -0.00313 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00529 0.00160 66 3S 0.00583 0.00176 -0.00054 0.00000 0.00000 67 3PX -0.00133 -0.00093 -0.00016 0.00000 0.00000 68 3PY -0.00363 -0.00002 -0.00170 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00331 0.00055 70 4XX -0.00029 -0.00009 -0.00019 0.00000 0.00000 71 4YY -0.00012 -0.00008 0.00051 0.00000 0.00000 72 4ZZ -0.00014 0.00005 -0.00009 0.00000 0.00000 73 4XY -0.00034 -0.00012 0.00026 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00024 -0.00002 75 4YZ 0.00000 0.00000 0.00000 -0.00028 -0.00026 76 6 H 1S -0.00207 -0.00076 -0.00023 0.00000 0.00000 77 2S -0.00203 -0.00071 0.00098 0.00000 0.00000 78 7 O 1S 0.00016 -0.00053 0.00074 0.00000 0.00000 79 2S -0.00057 0.00133 -0.00169 0.00000 0.00000 80 2PX 0.00301 -0.00138 0.00317 0.00000 0.00000 81 2PY -0.00172 0.00034 0.00041 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00915 -0.00262 83 3S -0.00062 0.00163 -0.00449 0.00000 0.00000 84 3PX 0.00137 -0.00065 0.00197 0.00000 0.00000 85 3PY -0.00130 -0.00009 0.00066 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00610 -0.00248 87 4XX -0.00016 -0.00020 0.00055 0.00000 0.00000 88 4YY 0.00012 0.00007 0.00003 0.00000 0.00000 89 4ZZ 0.00002 0.00004 0.00001 0.00000 0.00000 90 4XY 0.00016 -0.00005 0.00002 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 -0.00022 -0.00018 92 4YZ 0.00000 0.00000 0.00000 0.00044 -0.00003 93 8 C 1S 0.00001 -0.00002 -0.00023 0.00000 0.00000 94 2S -0.00017 -0.00030 0.00068 0.00000 0.00000 95 2PX -0.00093 0.00090 -0.00250 0.00000 0.00000 96 2PY 0.00033 -0.00002 -0.00053 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00224 -0.00021 98 3S -0.00015 -0.00050 0.00099 0.00000 0.00000 99 3PX -0.00048 0.00053 -0.00079 0.00000 0.00000 100 3PY 0.00043 0.00000 -0.00070 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00068 -0.00054 102 4XX 0.00009 0.00002 0.00007 0.00000 0.00000 103 4YY -0.00002 0.00001 -0.00002 0.00000 0.00000 104 4ZZ -0.00002 0.00002 -0.00005 0.00000 0.00000 105 4XY 0.00013 -0.00003 0.00009 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00028 0.00010 107 4YZ 0.00000 0.00000 0.00000 -0.00028 0.00005 108 9 C 1S 0.00010 -0.00008 0.00008 0.00000 0.00000 109 2S -0.00024 0.00010 -0.00015 0.00000 0.00000 110 2PX 0.00095 -0.00045 0.00101 0.00000 0.00000 111 2PY -0.00030 0.00011 -0.00016 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00006 0.00017 113 3S -0.00016 0.00006 -0.00056 0.00000 0.00000 114 3PX 0.00032 -0.00020 0.00063 0.00000 0.00000 115 3PY 0.00001 0.00005 -0.00033 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 -0.00035 0.00039 117 4XX 0.00003 -0.00003 0.00009 0.00000 0.00000 118 4YY -0.00001 0.00002 -0.00007 0.00000 0.00000 119 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 120 4XY 0.00004 -0.00001 0.00003 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 122 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 123 10 H 1S 0.00045 -0.00026 0.00065 0.00000 0.00000 124 2S 0.00048 -0.00028 0.00070 0.00000 0.00000 125 11 H 1S -0.00005 0.00005 -0.00014 0.00018 0.00008 126 2S 0.00009 0.00006 -0.00023 0.00057 -0.00016 127 12 H 1S -0.00005 0.00005 -0.00014 -0.00018 -0.00008 128 2S 0.00009 0.00006 -0.00023 -0.00057 0.00016 129 13 H 1S 0.00000 -0.00004 -0.00013 0.00163 -0.00015 130 2S 0.00001 0.00008 -0.00027 0.00151 -0.00046 131 14 H 1S 0.00000 -0.00004 -0.00013 -0.00163 0.00015 132 2S 0.00001 0.00008 -0.00027 -0.00151 0.00046 133 15 H 1S 0.01501 -0.00581 -0.00379 0.00000 0.00000 134 2S 0.01105 -0.00146 -0.00284 0.00000 0.00000 135 16 H 1S 0.00862 0.00014 -0.00567 0.00000 0.00000 136 2S 0.00826 0.00079 -0.00338 0.00000 0.00000 137 17 H 1S 0.00069 -0.00002 -0.00062 0.00159 0.00105 138 2S 0.00095 -0.00019 -0.00112 0.00090 0.00143 139 18 H 1S 0.00118 0.00028 0.00050 0.00000 0.00000 140 2S 0.00272 0.00008 -0.00044 0.00000 0.00000 141 19 H 1S 0.00069 -0.00002 -0.00062 -0.00159 -0.00105 142 2S 0.00095 -0.00019 -0.00112 -0.00090 -0.00143 46 47 48 49 50 46 4 C 1S 2.05108 47 2S -0.07799 0.38838 48 2PX 0.02041 -0.04401 0.45078 49 2PY 0.01199 -0.02794 0.03889 0.37646 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.28772 51 3S -0.10370 0.20354 -0.08386 -0.04583 0.00000 52 3PX 0.02111 -0.02273 0.06760 0.05179 0.00000 53 3PY 0.01442 -0.02216 0.05091 0.00297 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13187 55 4XX -0.01512 -0.00408 0.00743 -0.02136 0.00000 56 4YY -0.01392 -0.00691 0.00487 0.02782 0.00000 57 4ZZ -0.00913 -0.02170 -0.00734 -0.00357 0.00000 58 4XY -0.00068 0.00113 -0.02397 0.00777 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00444 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 61 5 O 1S 0.00937 -0.00959 -0.00314 -0.04862 0.00000 62 2S -0.01639 0.01548 0.00902 0.10674 0.00000 63 2PX -0.00516 0.02162 0.03405 0.00706 0.00000 64 2PY 0.08490 -0.18865 -0.03547 -0.37013 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.19174 66 3S -0.00155 -0.03447 0.01616 0.09701 0.00000 67 3PX -0.01052 0.02560 0.01771 0.01510 0.00000 68 3PY 0.04648 -0.09457 -0.01041 -0.19418 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.11109 70 4XX 0.00279 -0.00466 0.00055 -0.00737 0.00000 71 4YY -0.00861 0.01594 -0.00170 0.00913 0.00000 72 4ZZ 0.00352 -0.00509 -0.00045 -0.00634 0.00000 73 4XY 0.00282 -0.00635 -0.01379 -0.01509 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00688 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01378 76 6 H 1S 0.01035 -0.02198 -0.01340 -0.05844 0.00000 77 2S 0.00149 -0.00244 -0.03862 -0.04768 0.00000 78 7 O 1S 0.00994 -0.00995 -0.04296 0.02576 0.00000 79 2S -0.01761 0.01829 0.09549 -0.05260 0.00000 80 2PX 0.06646 -0.14579 -0.24751 0.16538 0.00000 81 2PY -0.05805 0.13746 0.21967 -0.08319 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.23031 83 3S 0.00206 -0.05308 0.07411 -0.04578 0.00000 84 3PX 0.03086 -0.06132 -0.11435 0.07992 0.00000 85 3PY -0.03908 0.08071 0.11365 -0.05498 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.13756 87 4XX -0.00344 0.00689 -0.01092 -0.00641 0.00000 88 4YY -0.00302 0.00722 0.01248 0.00443 0.00000 89 4ZZ 0.00359 -0.00464 -0.00569 0.00420 0.00000 90 4XY 0.00679 -0.01275 -0.01320 0.00399 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00991 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.01326 93 8 C 1S -0.00185 0.00344 0.01111 -0.00191 0.00000 94 2S 0.00255 -0.00508 -0.02591 0.00026 0.00000 95 2PX -0.01266 0.03189 0.08075 -0.03375 0.00000 96 2PY 0.00382 -0.01324 0.00334 -0.00679 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04637 98 3S 0.00337 0.00032 -0.03404 -0.01435 0.00000 99 3PX -0.00328 0.00414 0.02107 -0.01693 0.00000 100 3PY 0.00341 -0.00920 0.01300 0.01171 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02095 102 4XX 0.00037 -0.00028 0.00248 0.00268 0.00000 103 4YY 0.00019 -0.00075 -0.00233 0.00035 0.00000 104 4ZZ -0.00017 0.00050 0.00108 -0.00177 0.00000 105 4XY 0.00244 -0.00616 -0.00904 0.00548 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00660 107 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00557 108 9 C 1S 0.00249 -0.00620 -0.00902 0.00348 0.00000 109 2S -0.00404 0.01169 0.01784 -0.00962 0.00000 110 2PX 0.00953 -0.02718 -0.04190 0.02140 0.00000 111 2PY -0.00508 0.01412 0.01842 -0.00607 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 113 3S -0.01066 0.02427 0.04681 -0.00052 0.00000 114 3PX 0.00687 -0.01398 -0.02126 0.00189 0.00000 115 3PY -0.00192 0.00705 0.01944 0.00168 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00684 117 4XX 0.00055 -0.00123 -0.00309 0.00119 0.00000 118 4YY 0.00011 0.00012 0.00185 -0.00066 0.00000 119 4ZZ 0.00011 -0.00016 0.00046 -0.00070 0.00000 120 4XY 0.00061 -0.00143 -0.00180 0.00075 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00040 122 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00141 123 10 H 1S 0.00368 -0.01042 -0.02022 0.01052 0.00000 124 2S 0.00410 -0.01279 -0.03011 0.01553 0.00000 125 11 H 1S -0.00048 0.00143 0.00518 -0.00337 0.00271 126 2S 0.00196 -0.00434 0.00091 0.00062 0.01000 127 12 H 1S -0.00048 0.00143 0.00518 -0.00337 -0.00271 128 2S 0.00196 -0.00434 0.00091 0.00062 -0.01000 129 13 H 1S 0.00218 -0.00638 -0.00680 -0.00294 0.03288 130 2S 0.00240 -0.00737 -0.00563 0.00181 0.02572 131 14 H 1S 0.00218 -0.00638 -0.00680 -0.00294 -0.03288 132 2S 0.00240 -0.00737 -0.00563 0.00181 -0.02572 133 15 H 1S 0.01287 -0.03529 0.04363 0.01769 0.00000 134 2S 0.01614 -0.04029 0.04784 0.04434 0.00000 135 16 H 1S 0.00622 -0.01704 0.02673 0.00604 0.00000 136 2S 0.00877 -0.02266 0.03429 -0.00271 0.00000 137 17 H 1S 0.00218 -0.00524 0.00732 0.00486 0.02359 138 2S 0.00326 -0.00803 0.01258 0.00766 0.02315 139 18 H 1S -0.00209 0.00256 -0.00526 -0.00367 0.00000 140 2S 0.00104 -0.00357 0.00222 -0.00282 0.00000 141 19 H 1S 0.00218 -0.00524 0.00732 0.00486 -0.02359 142 2S 0.00326 -0.00803 0.01258 0.00766 -0.02315 51 52 53 54 55 51 3S 0.15252 52 3PX -0.02362 0.03946 53 3PY -0.02212 0.00490 0.03389 54 3PZ 0.00000 0.00000 0.00000 0.06067 55 4XX -0.00153 -0.00206 0.00746 0.00000 0.00367 56 4YY -0.00803 0.00326 -0.00590 0.00000 -0.00336 57 4ZZ -0.00769 0.00055 0.00041 0.00000 0.00055 58 4XY 0.00318 0.00464 -0.00323 0.00000 -0.00048 59 4XZ 0.00000 0.00000 0.00000 0.00145 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 61 5 O 1S 0.00895 0.01360 0.01429 0.00000 0.00635 62 2S -0.03218 -0.02755 -0.04866 0.00000 -0.01358 63 2PX -0.01893 0.08379 -0.02838 0.00000 0.00061 64 2PY -0.06811 -0.06089 0.01016 0.00000 0.02781 65 2PZ 0.00000 0.00000 0.00000 0.08531 0.00000 66 3S -0.05899 -0.03704 -0.06162 0.00000 -0.01773 67 3PX -0.00410 0.04906 -0.01598 0.00000 -0.00033 68 3PY -0.03005 -0.03793 0.01359 0.00000 0.01636 69 3PZ 0.00000 0.00000 0.00000 0.04905 0.00000 70 4XX -0.00449 0.00344 -0.00169 0.00000 0.00076 71 4YY 0.00821 -0.00088 0.00003 0.00000 -0.00063 72 4ZZ -0.00102 -0.00176 0.00188 0.00000 0.00060 73 4XY -0.00077 -0.00651 -0.00163 0.00000 0.00069 74 4XZ 0.00000 0.00000 0.00000 0.00298 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00626 0.00000 76 6 H 1S -0.02582 0.01747 -0.02392 0.00000 0.00346 77 2S 0.00240 0.00083 -0.00622 0.00000 0.00324 78 7 O 1S 0.02690 0.01890 -0.00448 0.00000 -0.00360 79 2S -0.07218 -0.05030 0.02107 0.00000 0.00686 80 2PX -0.06974 -0.00533 0.02318 0.00000 0.00300 81 2PY 0.07714 0.02642 0.09100 0.00000 0.03352 82 2PZ 0.00000 0.00000 0.00000 0.09820 0.00000 83 3S -0.12639 -0.07509 0.03001 0.00000 0.00636 84 3PX -0.03038 -0.00046 0.01029 0.00000 0.00154 85 3PY 0.04927 0.00775 0.05802 0.00000 0.02140 86 3PZ 0.00000 0.00000 0.00000 0.05802 0.00000 87 4XX 0.00494 -0.00272 -0.00366 0.00000 -0.00048 88 4YY 0.00404 0.00421 0.00409 0.00000 0.00123 89 4ZZ -0.00076 0.00114 -0.00231 0.00000 -0.00082 90 4XY -0.00636 -0.00079 0.00050 0.00000 0.00020 91 4XZ 0.00000 0.00000 0.00000 -0.00458 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00573 0.00000 93 8 C 1S -0.00355 0.01082 0.00371 0.00000 -0.00069 94 2S 0.00703 -0.01068 -0.00408 0.00000 0.00166 95 2PX 0.03487 0.00525 -0.03246 0.00000 -0.01141 96 2PY -0.02752 0.01035 -0.01500 0.00000 -0.00182 97 2PZ 0.00000 0.00000 0.00000 -0.02448 0.00000 98 3S 0.02447 -0.00681 -0.01275 0.00000 -0.00047 99 3PX 0.00828 -0.01005 -0.00763 0.00000 -0.00376 100 3PY -0.02236 0.01175 -0.00488 0.00000 -0.00020 101 3PZ 0.00000 0.00000 0.00000 -0.01131 0.00000 102 4XX -0.00281 -0.00024 0.00587 0.00000 0.00165 103 4YY 0.00027 -0.00031 -0.00223 0.00000 -0.00075 104 4ZZ 0.00044 0.00041 -0.00215 0.00000 -0.00051 105 4XY -0.00538 -0.00168 0.00078 0.00000 0.00005 106 4XZ 0.00000 0.00000 0.00000 -0.00284 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00255 0.00000 108 9 C 1S -0.00631 -0.00067 0.00008 0.00000 0.00020 109 2S 0.01344 0.00297 0.00147 0.00000 0.00003 110 2PX -0.04190 0.00510 0.00954 0.00000 0.00273 111 2PY 0.01787 -0.00480 -0.00058 0.00000 -0.00107 112 2PZ 0.00000 0.00000 0.00000 -0.00299 0.00000 113 3S 0.01001 0.01636 0.00654 0.00000 0.00218 114 3PX -0.01472 -0.00074 0.00764 0.00000 0.00256 115 3PY 0.00407 0.00320 0.00332 0.00000 0.00068 116 3PZ 0.00000 0.00000 0.00000 -0.00385 0.00000 117 4XX -0.00140 -0.00051 0.00071 0.00000 0.00018 118 4YY 0.00028 -0.00003 -0.00045 0.00000 -0.00009 119 4ZZ -0.00021 0.00016 0.00003 0.00000 0.00006 120 4XY -0.00204 0.00038 0.00037 0.00000 0.00005 121 4XZ 0.00000 0.00000 0.00000 0.00027 0.00000 122 4YZ 0.00000 0.00000 0.00000 -0.00057 0.00000 123 10 H 1S -0.01748 0.00242 0.00670 0.00000 0.00154 124 2S -0.01793 0.00020 0.00233 0.00000 0.00011 125 11 H 1S 0.00117 0.00287 -0.00032 0.00002 0.00014 126 2S -0.00446 0.00136 -0.00171 0.00350 -0.00041 127 12 H 1S 0.00117 0.00287 -0.00032 -0.00002 0.00014 128 2S -0.00446 0.00136 -0.00171 -0.00350 -0.00041 129 13 H 1S -0.00587 -0.00032 -0.01130 0.01614 -0.00172 130 2S -0.00895 -0.00047 -0.01026 0.01212 -0.00272 131 14 H 1S -0.00587 -0.00032 -0.01130 -0.01614 -0.00172 132 2S -0.00895 -0.00047 -0.01026 -0.01212 -0.00272 133 15 H 1S -0.05451 0.03269 -0.00561 0.00000 -0.00413 134 2S -0.04934 0.02951 -0.00720 0.00000 -0.00663 135 16 H 1S -0.03171 0.01466 0.00922 0.00000 -0.00097 136 2S -0.03102 0.01072 0.00710 0.00000 -0.00112 137 17 H 1S -0.02399 0.00704 0.01250 0.01345 0.00079 138 2S -0.02290 0.00661 0.01215 0.01295 0.00088 139 18 H 1S 0.02588 -0.01463 -0.00639 0.00000 -0.00009 140 2S 0.01032 -0.00738 -0.00183 0.00000 -0.00002 141 19 H 1S -0.02399 0.00704 0.01250 -0.01345 0.00079 142 2S -0.02290 0.00661 0.01215 -0.01295 0.00088 56 57 58 59 60 56 4YY 0.00471 57 4ZZ -0.00031 0.00175 58 4XY -0.00032 0.00080 0.00471 59 4XZ 0.00000 0.00000 0.00000 0.00239 60 4YZ 0.00000 0.00000 0.00000 -0.00061 0.00294 61 5 O 1S -0.01106 0.00351 0.00167 0.00000 0.00000 62 2S 0.02377 -0.00760 -0.00460 0.00000 0.00000 63 2PX -0.00243 0.00215 0.03505 0.00000 0.00000 64 2PY -0.02718 0.01484 -0.00839 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00031 0.04288 66 3S 0.03039 -0.00609 -0.01049 0.00000 0.00000 67 3PX -0.00104 0.00052 0.02086 0.00000 0.00000 68 3PY -0.01598 0.00726 -0.00705 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00020 0.03070 70 4XX -0.00068 0.00051 0.00216 0.00000 0.00000 71 4YY 0.00038 -0.00101 -0.00021 0.00000 0.00000 72 4ZZ -0.00070 0.00038 -0.00078 0.00000 0.00000 73 4XY -0.00077 0.00060 -0.00041 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00023 0.00170 75 4YZ 0.00000 0.00000 0.00000 -0.00006 -0.00126 76 6 H 1S -0.00271 0.00284 0.01498 0.00000 0.00000 77 2S -0.00506 0.00213 0.00600 0.00000 0.00000 78 7 O 1S -0.00015 0.00375 0.01043 0.00000 0.00000 79 2S 0.00126 -0.00806 -0.02217 0.00000 0.00000 80 2PX -0.00463 0.01304 0.02931 0.00000 0.00000 81 2PY -0.03560 -0.00760 -0.00185 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.03615 -0.02537 83 3S 0.00601 -0.00603 -0.03098 0.00000 0.00000 84 3PX -0.00242 0.00569 0.01458 0.00000 0.00000 85 3PY -0.02292 -0.00410 -0.00105 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.02507 -0.01781 87 4XX -0.00008 -0.00010 0.00063 0.00000 0.00000 88 4YY -0.00129 -0.00042 0.00058 0.00000 0.00000 89 4ZZ 0.00072 0.00039 0.00062 0.00000 0.00000 90 4XY -0.00017 0.00095 0.00106 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 -0.00036 0.00039 92 4YZ 0.00000 0.00000 0.00000 0.00159 -0.00090 93 8 C 1S 0.00211 -0.00088 -0.00189 0.00000 0.00000 94 2S -0.00400 0.00165 0.00359 0.00000 0.00000 95 2PX 0.01036 -0.00286 -0.00918 0.00000 0.00000 96 2PY 0.00551 -0.00120 -0.00731 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00041 0.00121 98 3S -0.00322 0.00222 0.00389 0.00000 0.00000 99 3PX 0.00362 -0.00092 -0.00639 0.00000 0.00000 100 3PY 0.00260 -0.00069 -0.00119 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00157 -0.00120 102 4XX -0.00146 -0.00006 0.00045 0.00000 0.00000 103 4YY 0.00070 0.00006 -0.00005 0.00000 0.00000 104 4ZZ 0.00057 -0.00010 -0.00055 0.00000 0.00000 105 4XY 0.00018 0.00032 0.00038 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00112 0.00070 107 4YZ 0.00000 0.00000 0.00000 -0.00059 0.00051 108 9 C 1S 0.00063 0.00027 -0.00011 0.00000 0.00000 109 2S -0.00130 -0.00033 -0.00013 0.00000 0.00000 110 2PX 0.00077 0.00016 -0.00069 0.00000 0.00000 111 2PY -0.00075 -0.00043 0.00072 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 -0.00104 0.00052 113 3S -0.00251 -0.00150 0.00200 0.00000 0.00000 114 3PX -0.00157 0.00054 -0.00024 0.00000 0.00000 115 3PY -0.00101 -0.00044 0.00116 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 -0.00238 0.00094 117 4XX -0.00015 0.00007 0.00023 0.00000 0.00000 118 4YY 0.00008 -0.00003 -0.00019 0.00000 0.00000 119 4ZZ -0.00001 -0.00001 -0.00016 0.00000 0.00000 120 4XY 0.00014 0.00000 -0.00013 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00003 122 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00007 123 10 H 1S -0.00036 0.00006 0.00035 0.00000 0.00000 124 2S 0.00103 0.00030 0.00082 0.00000 0.00000 125 11 H 1S -0.00009 -0.00007 -0.00056 -0.00032 0.00009 126 2S 0.00090 0.00004 -0.00088 0.00122 -0.00069 127 12 H 1S -0.00009 -0.00007 -0.00056 0.00032 -0.00009 128 2S 0.00090 0.00004 -0.00088 -0.00122 0.00069 129 13 H 1S 0.00214 0.00009 -0.00196 0.00219 -0.00196 130 2S 0.00370 -0.00019 -0.00237 0.00362 -0.00461 131 14 H 1S 0.00214 0.00009 -0.00196 -0.00219 0.00196 132 2S 0.00370 -0.00019 -0.00237 -0.00362 0.00461 133 15 H 1S 0.00981 -0.00053 0.00620 0.00000 0.00000 134 2S 0.01073 -0.00015 0.00283 0.00000 0.00000 135 16 H 1S 0.00172 -0.00025 0.00042 0.00000 0.00000 136 2S 0.00238 -0.00013 -0.00104 0.00000 0.00000 137 17 H 1S -0.00011 -0.00008 -0.00050 -0.00309 -0.00139 138 2S 0.00026 -0.00011 -0.00059 -0.00357 -0.00176 139 18 H 1S -0.00019 -0.00034 0.00051 0.00000 0.00000 140 2S 0.00024 -0.00020 0.00062 0.00000 0.00000 141 19 H 1S -0.00011 -0.00008 -0.00050 0.00309 0.00139 142 2S 0.00026 -0.00011 -0.00059 0.00357 0.00176 61 62 63 64 65 61 5 O 1S 2.07367 62 2S -0.17821 0.50971 63 2PX 0.03249 -0.07543 0.68241 64 2PY -0.02591 0.06320 -0.07092 0.59258 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.77145 66 3S -0.22581 0.57093 -0.16360 0.11050 0.00000 67 3PX 0.02156 -0.05427 0.40351 -0.06633 0.00000 68 3PY -0.01967 0.04274 -0.09014 0.32216 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.53483 70 4XX -0.01888 0.00389 0.04378 0.01307 0.00000 71 4YY -0.01735 0.00120 -0.00720 -0.01869 0.00000 72 4ZZ -0.01299 -0.00837 -0.01271 0.00798 0.00000 73 4XY -0.00671 0.01542 -0.01567 0.02927 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.03074 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02782 76 6 H 1S -0.03607 0.08033 0.29613 0.10878 0.00000 77 2S 0.01105 -0.03072 0.09897 0.04571 0.00000 78 7 O 1S 0.00080 -0.00211 0.01292 -0.00661 0.00000 79 2S -0.00217 0.00894 -0.02381 0.01358 0.00000 80 2PX 0.00274 -0.00539 0.03065 -0.03063 0.00000 81 2PY 0.01371 -0.03105 -0.07113 0.11749 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13811 83 3S -0.01197 0.02493 -0.10402 0.04187 0.00000 84 3PX 0.00301 -0.00291 0.02847 -0.02064 0.00000 85 3PY 0.00405 -0.00861 -0.07013 0.08919 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11307 87 4XX 0.00023 -0.00015 0.00649 0.00112 0.00000 88 4YY -0.00014 0.00047 0.00060 -0.00276 0.00000 89 4ZZ -0.00042 0.00149 0.00319 -0.00253 0.00000 90 4XY 0.00082 -0.00139 -0.00203 0.00489 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00109 92 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00077 93 8 C 1S -0.00116 0.00293 0.00910 -0.00505 0.00000 94 2S 0.00235 -0.00554 -0.02292 0.01374 0.00000 95 2PX -0.00643 0.01404 0.01256 -0.02593 0.00000 96 2PY 0.00157 -0.00454 -0.04376 -0.01166 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00434 98 3S 0.00200 -0.00814 -0.03944 0.02222 0.00000 99 3PX -0.00359 0.00779 -0.04224 0.00218 0.00000 100 3PY 0.00228 -0.00414 0.02485 -0.02037 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02378 102 4XX 0.00023 -0.00039 0.00005 0.00342 0.00000 103 4YY -0.00040 0.00088 0.00158 -0.00226 0.00000 104 4ZZ -0.00007 0.00024 -0.00279 -0.00094 0.00000 105 4XY 0.00005 -0.00012 -0.00151 -0.00191 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00333 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00300 108 9 C 1S 0.00008 -0.00017 -0.00359 -0.00150 0.00000 109 2S -0.00027 0.00065 0.00085 0.00709 0.00000 110 2PX 0.00123 -0.00257 -0.00980 -0.00491 0.00000 111 2PY -0.00200 0.00464 0.02184 0.00199 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00671 113 3S 0.00195 -0.00253 0.05925 -0.00806 0.00000 114 3PX 0.00044 -0.00113 -0.02397 0.01474 0.00000 115 3PY 0.00035 -0.00027 0.03003 -0.00268 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00403 117 4XX 0.00011 -0.00023 0.00094 0.00022 0.00000 118 4YY -0.00003 0.00006 -0.00079 0.00010 0.00000 119 4ZZ 0.00008 -0.00020 -0.00211 0.00067 0.00000 120 4XY -0.00001 0.00000 -0.00092 -0.00018 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00038 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 123 10 H 1S 0.00046 -0.00082 0.00262 -0.00081 0.00000 124 2S 0.00023 -0.00056 0.00589 -0.00961 0.00000 125 11 H 1S 0.00051 -0.00120 -0.00744 0.00176 0.00311 126 2S 0.00030 -0.00080 -0.00742 -0.00225 -0.00044 127 12 H 1S 0.00051 -0.00120 -0.00744 0.00176 -0.00311 128 2S 0.00030 -0.00080 -0.00742 -0.00225 0.00044 129 13 H 1S 0.00090 -0.00268 -0.02035 -0.00501 -0.00661 130 2S -0.00194 0.00471 -0.00817 -0.01062 -0.04639 131 14 H 1S 0.00090 -0.00268 -0.02035 -0.00501 0.00661 132 2S -0.00194 0.00471 -0.00817 -0.01062 0.04639 133 15 H 1S -0.00745 0.01605 -0.01085 -0.02628 0.00000 134 2S -0.00724 0.01725 -0.00019 -0.05049 0.00000 135 16 H 1S 0.00257 -0.00768 0.01045 -0.00899 0.00000 136 2S -0.00642 0.00997 -0.01985 0.01008 0.00000 137 17 H 1S 0.00002 0.00080 -0.00033 -0.00027 -0.01927 138 2S 0.00014 0.00070 0.00091 -0.00274 -0.02529 139 18 H 1S 0.00149 -0.00417 0.00415 -0.00023 0.00000 140 2S 0.00122 -0.00433 0.00276 0.00066 0.00000 141 19 H 1S 0.00002 0.00080 -0.00033 -0.00027 0.01927 142 2S 0.00014 0.00070 0.00091 -0.00274 0.02529 66 67 68 69 70 66 3S 0.66997 67 3PX -0.10942 0.24055 68 3PY 0.06984 -0.06580 0.18213 69 3PZ 0.00000 0.00000 0.00000 0.37281 70 4XX -0.00028 0.02503 0.00378 0.00000 0.00364 71 4YY -0.00059 -0.00321 -0.00892 0.00000 -0.00087 72 4ZZ -0.00690 -0.00763 0.00516 0.00000 -0.00062 73 4XY 0.01992 -0.01044 0.01667 0.00000 0.00002 74 4XZ 0.00000 0.00000 0.00000 0.02139 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.01866 0.00000 76 6 H 1S 0.05862 0.16736 0.03498 0.00000 0.02488 77 2S -0.04640 0.05580 0.01466 0.00000 0.00794 78 7 O 1S -0.01131 0.00552 -0.00019 0.00000 0.00086 79 2S 0.02119 -0.00761 0.00176 0.00000 -0.00086 80 2PX -0.03217 0.02091 -0.01343 0.00000 0.00372 81 2PY -0.09222 -0.04649 0.10503 0.00000 -0.00140 82 2PZ 0.00000 0.00000 0.00000 -0.11969 0.00000 83 3S 0.05768 -0.05389 0.01846 0.00000 -0.00476 84 3PX -0.01782 0.01858 -0.01027 0.00000 0.00245 85 3PY -0.04326 -0.04364 0.07695 0.00000 -0.00198 86 3PZ 0.00000 0.00000 0.00000 -0.09356 0.00000 87 4XX 0.00016 0.00418 -0.00057 0.00000 0.00039 88 4YY -0.00359 0.00007 0.00045 0.00000 0.00002 89 4ZZ 0.00239 0.00172 -0.00213 0.00000 0.00016 90 4XY -0.00112 -0.00167 0.00225 0.00000 0.00012 91 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 92 4YZ 0.00000 0.00000 0.00000 -0.00170 0.00000 93 8 C 1S 0.00281 0.00578 -0.00224 0.00000 0.00032 94 2S -0.00594 -0.01548 0.00761 0.00000 -0.00101 95 2PX 0.04332 0.01085 -0.01880 0.00000 -0.00169 96 2PY -0.00181 -0.03913 -0.02008 0.00000 -0.00225 97 2PZ 0.00000 0.00000 0.00000 0.00504 0.00000 98 3S -0.00301 -0.02678 0.01236 0.00000 -0.00224 99 3PX 0.02662 -0.02189 0.00349 0.00000 -0.00354 100 3PY -0.01082 0.00854 -0.02048 0.00000 0.00180 101 3PZ 0.00000 0.00000 0.00000 -0.01355 0.00000 102 4XX -0.00351 0.00050 0.00367 0.00000 0.00020 103 4YY 0.00210 0.00099 -0.00198 0.00000 0.00002 104 4ZZ 0.00142 -0.00226 -0.00134 0.00000 -0.00022 105 4XY -0.00029 -0.00078 -0.00140 0.00000 -0.00003 106 4XZ 0.00000 0.00000 0.00000 0.00297 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00292 0.00000 108 9 C 1S -0.00018 -0.00267 -0.00201 0.00000 -0.00008 109 2S 0.00041 0.00142 0.00690 0.00000 -0.00010 110 2PX -0.00971 -0.01010 -0.00702 0.00000 0.00024 111 2PY 0.01319 0.02050 0.00656 0.00000 0.00044 112 2PZ 0.00000 0.00000 0.00000 0.00427 0.00000 113 3S -0.01739 0.03471 -0.00420 0.00000 0.00372 114 3PX -0.00279 -0.01599 0.00929 0.00000 -0.00081 115 3PY -0.00191 0.02074 0.00037 0.00000 0.00158 116 3PZ 0.00000 0.00000 0.00000 0.00307 0.00000 117 4XX -0.00049 0.00079 0.00023 0.00000 0.00008 118 4YY 0.00051 -0.00055 -0.00004 0.00000 -0.00007 119 4ZZ -0.00039 -0.00162 0.00025 0.00000 -0.00009 120 4XY -0.00020 -0.00079 -0.00033 0.00000 -0.00002 121 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00035 0.00000 123 10 H 1S -0.00415 0.00131 -0.00076 0.00000 0.00044 124 2S -0.00236 0.00354 -0.00735 0.00000 0.00044 125 11 H 1S -0.00369 -0.00677 0.00012 0.00147 -0.00025 126 2S -0.00113 -0.00648 -0.00317 -0.00178 -0.00035 127 12 H 1S -0.00369 -0.00677 0.00012 -0.00147 -0.00025 128 2S -0.00113 -0.00648 -0.00317 0.00178 -0.00035 129 13 H 1S 0.00131 -0.01703 -0.00893 -0.00979 -0.00123 130 2S 0.01004 -0.00766 -0.01148 -0.03725 -0.00061 131 14 H 1S 0.00131 -0.01703 -0.00893 0.00979 -0.00123 132 2S 0.01004 -0.00766 -0.01148 0.03725 -0.00061 133 15 H 1S 0.04911 -0.00826 -0.01946 0.00000 -0.00237 134 2S 0.04285 -0.00157 -0.03328 0.00000 -0.00189 135 16 H 1S -0.00468 0.00282 -0.00871 0.00000 0.00096 136 2S 0.02147 -0.01526 0.00428 0.00000 -0.00067 137 17 H 1S -0.00264 -0.00046 0.00087 -0.01610 0.00014 138 2S -0.00252 0.00040 -0.00048 -0.02028 0.00019 139 18 H 1S -0.00661 0.00371 -0.00029 0.00000 0.00055 140 2S -0.00484 0.00196 -0.00019 0.00000 0.00045 141 19 H 1S -0.00264 -0.00046 0.00087 0.01610 0.00014 142 2S -0.00252 0.00040 -0.00048 0.02028 0.00019 71 72 73 74 75 71 4YY 0.00123 72 4ZZ -0.00005 0.00068 73 4XY -0.00060 0.00036 0.00224 74 4XZ 0.00000 0.00000 0.00000 0.00126 75 4YZ 0.00000 0.00000 0.00000 -0.00108 0.00120 76 6 H 1S -0.00701 -0.00601 0.00263 0.00000 0.00000 77 2S -0.00253 -0.00080 0.00084 0.00000 0.00000 78 7 O 1S -0.00074 -0.00036 0.00038 0.00000 0.00000 79 2S 0.00149 0.00134 -0.00081 0.00000 0.00000 80 2PX -0.00113 -0.00043 0.00414 0.00000 0.00000 81 2PY 0.00437 0.00220 -0.00049 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 -0.00307 -0.00156 83 3S 0.00012 0.00358 0.00273 0.00000 0.00000 84 3PX -0.00032 -0.00059 0.00144 0.00000 0.00000 85 3PY 0.00280 0.00185 0.00170 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 -0.00279 0.00006 87 4XX 0.00006 -0.00015 0.00026 0.00000 0.00000 88 4YY 0.00038 -0.00013 -0.00049 0.00000 0.00000 89 4ZZ -0.00017 -0.00011 0.00001 0.00000 0.00000 90 4XY -0.00040 0.00017 0.00051 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00031 92 4YZ 0.00000 0.00000 0.00000 0.00009 -0.00031 93 8 C 1S -0.00012 -0.00038 -0.00023 0.00000 0.00000 94 2S 0.00011 0.00068 0.00094 0.00000 0.00000 95 2PX -0.00033 -0.00084 -0.00276 0.00000 0.00000 96 2PY -0.00093 0.00082 -0.00092 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00129 0.00144 98 3S -0.00027 0.00100 0.00165 0.00000 0.00000 99 3PX 0.00025 0.00080 0.00062 0.00000 0.00000 100 3PY -0.00063 -0.00059 -0.00215 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00020 0.00134 102 4XX 0.00016 0.00005 0.00011 0.00000 0.00000 103 4YY -0.00005 -0.00006 -0.00004 0.00000 0.00000 104 4ZZ -0.00006 0.00003 -0.00006 0.00000 0.00000 105 4XY -0.00002 0.00005 0.00016 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00005 0.00006 107 4YZ 0.00000 0.00000 0.00000 0.00018 0.00006 108 9 C 1S -0.00015 0.00006 0.00012 0.00000 0.00000 109 2S 0.00032 0.00007 0.00004 0.00000 0.00000 110 2PX -0.00037 0.00019 0.00098 0.00000 0.00000 111 2PY 0.00027 -0.00066 -0.00010 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 -0.00024 -0.00023 113 3S 0.00033 -0.00128 -0.00240 0.00000 0.00000 114 3PX -0.00022 0.00064 0.00154 0.00000 0.00000 115 3PY 0.00002 -0.00070 -0.00086 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 -0.00030 -0.00001 117 4XX 0.00000 -0.00001 0.00009 0.00000 0.00000 118 4YY -0.00002 0.00002 -0.00005 0.00000 0.00000 119 4ZZ -0.00001 0.00006 0.00002 0.00000 0.00000 120 4XY -0.00003 0.00002 0.00006 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 122 4YZ 0.00000 0.00000 0.00000 0.00006 0.00004 123 10 H 1S -0.00004 -0.00007 0.00064 0.00000 0.00000 124 2S -0.00005 -0.00021 0.00040 0.00000 0.00000 125 11 H 1S 0.00003 0.00025 -0.00011 -0.00019 -0.00019 126 2S -0.00012 0.00021 -0.00019 -0.00021 -0.00025 127 12 H 1S 0.00003 0.00025 -0.00011 0.00019 0.00019 128 2S -0.00012 0.00021 -0.00019 0.00021 0.00025 129 13 H 1S -0.00037 0.00042 -0.00027 -0.00090 -0.00069 130 2S -0.00033 0.00003 -0.00030 -0.00224 0.00071 131 14 H 1S -0.00037 0.00042 -0.00027 0.00090 0.00069 132 2S -0.00033 0.00003 -0.00030 0.00224 -0.00071 133 15 H 1S -0.00233 -0.00074 -0.00276 0.00000 0.00000 134 2S -0.00155 -0.00110 -0.00363 0.00000 0.00000 135 16 H 1S -0.00186 -0.00128 -0.00130 0.00000 0.00000 136 2S -0.00181 -0.00037 0.00002 0.00000 0.00000 137 17 H 1S 0.00014 0.00020 -0.00020 -0.00115 -0.00030 138 2S 0.00003 0.00013 -0.00049 -0.00145 -0.00011 139 18 H 1S -0.00041 -0.00036 -0.00012 0.00000 0.00000 140 2S -0.00069 -0.00032 -0.00027 0.00000 0.00000 141 19 H 1S 0.00014 0.00020 -0.00020 0.00115 0.00030 142 2S 0.00003 0.00013 -0.00049 0.00145 0.00011 76 77 78 79 80 76 6 H 1S 0.18450 77 2S 0.05575 0.02899 78 7 O 1S 0.00503 0.00167 2.07562 79 2S -0.00859 -0.00355 -0.17921 0.50457 80 2PX 0.01649 0.01405 -0.00405 0.01445 0.55930 81 2PY -0.02568 -0.01554 0.04102 -0.08898 0.03458 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S -0.03713 -0.01352 -0.24775 0.60924 0.03131 84 3PX 0.01270 0.00764 -0.00661 0.01406 0.26983 85 3PY -0.02290 -0.01312 0.02337 -0.05152 0.04672 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00367 0.00176 -0.01960 0.00549 0.00166 88 4YY -0.00064 -0.00093 -0.01100 -0.01316 0.00500 89 4ZZ 0.00155 0.00055 -0.01219 -0.01027 0.00070 90 4XY 0.00076 0.00167 -0.00042 0.00067 0.02421 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00165 -0.00322 0.00261 -0.00443 -0.04293 94 2S -0.00479 0.00440 -0.00243 0.00170 0.08516 95 2PX -0.00742 -0.01940 0.03528 -0.08218 -0.26631 96 2PY -0.00439 0.02842 0.01204 -0.02846 -0.11607 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.01105 0.00343 0.03039 -0.07772 0.02979 99 3PX -0.02382 -0.01639 -0.00382 0.00876 -0.08006 100 3PY 0.01628 0.01919 -0.00130 0.00456 -0.03113 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.00001 -0.00091 -0.00535 0.01391 0.02462 103 4YY 0.00053 0.00020 0.00101 -0.00141 -0.00587 104 4ZZ -0.00070 0.00092 0.00266 -0.00580 -0.01362 105 4XY -0.00041 0.00079 -0.00557 0.01350 0.01967 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.00018 0.00215 -0.00390 0.00900 0.00928 109 2S -0.00215 -0.00488 0.00869 -0.01964 -0.01912 110 2PX 0.00328 0.01480 -0.01980 0.04335 0.05237 111 2PY -0.00066 -0.02077 0.00139 -0.00646 -0.00519 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.02301 0.00478 0.00989 -0.02067 -0.02199 114 3PX -0.00540 0.00307 -0.00430 0.01083 0.03732 115 3PY 0.00827 -0.00623 0.00051 -0.00135 0.00289 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00036 -0.00010 -0.00217 0.00451 0.00796 118 4YY -0.00034 -0.00012 0.00048 -0.00108 -0.00354 119 4ZZ -0.00043 0.00071 0.00039 -0.00062 -0.00207 120 4XY -0.00002 0.00072 -0.00062 0.00152 0.00036 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00234 0.00285 -0.01079 0.02286 0.03649 124 2S 0.00308 0.00393 -0.01343 0.02783 0.03905 125 11 H 1S -0.00084 0.00505 0.00471 -0.00929 -0.01460 126 2S -0.00114 0.00482 0.00003 0.00068 -0.01173 127 12 H 1S -0.00084 0.00505 0.00471 -0.00929 -0.01460 128 2S -0.00114 0.00482 0.00003 0.00068 -0.01173 129 13 H 1S -0.00321 0.01084 0.00520 -0.01284 -0.03263 130 2S -0.00008 0.00686 -0.00148 0.00329 -0.03879 131 14 H 1S -0.00321 0.01084 0.00520 -0.01284 -0.03263 132 2S -0.00008 0.00686 -0.00148 0.00329 -0.03879 133 15 H 1S -0.01453 -0.01849 0.00530 -0.01148 0.01753 134 2S -0.01219 -0.01475 -0.00087 0.00050 0.00814 135 16 H 1S 0.00245 0.00144 -0.00021 -0.00041 -0.00347 136 2S -0.00602 -0.00464 -0.00140 0.00230 -0.00739 137 17 H 1S -0.00064 -0.00187 -0.00111 0.00183 -0.00286 138 2S -0.00086 -0.00235 -0.00110 0.00191 -0.00442 139 18 H 1S 0.00258 0.00392 0.00039 -0.00118 0.00148 140 2S 0.00139 0.00217 0.00001 -0.00042 0.00261 141 19 H 1S -0.00064 -0.00187 -0.00111 0.00183 -0.00286 142 2S -0.00086 -0.00235 -0.00110 0.00191 -0.00442 81 82 83 84 85 81 2PY 0.73548 82 2PZ 0.00000 0.74707 83 3S -0.21455 0.00000 0.79393 84 3PX 0.02542 0.00000 0.02151 0.13263 85 3PY 0.45846 0.00000 -0.12128 0.02776 0.29064 86 3PZ 0.00000 0.50412 0.00000 0.00000 0.00000 87 4XX -0.01085 0.00000 0.00420 0.00062 -0.00629 88 4YY 0.03997 0.00000 -0.02271 0.00287 0.02420 89 4ZZ -0.01179 0.00000 -0.01031 0.00005 -0.00756 90 4XY -0.00414 0.00000 0.00310 0.01145 -0.00178 91 4XZ 0.00000 -0.01214 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.03385 0.00000 0.00000 0.00000 93 8 C 1S -0.02562 0.00000 0.02101 -0.01588 -0.01661 94 2S 0.05446 0.00000 -0.04306 0.03253 0.03409 95 2PX -0.14928 0.00000 -0.08555 -0.13168 -0.09718 96 2PY -0.07220 0.00000 -0.02451 -0.05801 -0.07196 97 2PZ 0.00000 -0.00526 0.00000 0.00000 0.00000 98 3S 0.04324 0.00000 -0.13560 0.00379 0.02452 99 3PX -0.06369 0.00000 0.02834 -0.03898 -0.03515 100 3PY -0.02554 0.00000 0.00169 -0.01489 -0.03056 101 3PZ 0.00000 0.02839 0.00000 0.00000 0.00000 102 4XX 0.02705 0.00000 0.01642 0.01344 0.01878 103 4YY -0.01386 0.00000 -0.00133 -0.00354 -0.00898 104 4ZZ -0.00845 0.00000 -0.00674 -0.00705 -0.00679 105 4XY -0.00700 0.00000 0.01826 0.00958 -0.00373 106 4XZ 0.00000 -0.02228 0.00000 0.00000 0.00000 107 4YZ 0.00000 -0.01177 0.00000 0.00000 0.00000 108 9 C 1S -0.00950 0.00000 0.01527 0.00593 -0.00838 109 2S 0.02195 0.00000 -0.03176 -0.01026 0.01777 110 2PX -0.01428 0.00000 0.11286 0.04400 -0.00884 111 2PY 0.01734 0.00000 0.01361 0.00876 0.02696 112 2PZ 0.00000 -0.01280 0.00000 0.00000 0.00000 113 3S 0.06391 0.00000 -0.04542 -0.00928 0.03801 114 3PX 0.02286 0.00000 0.03895 0.02631 0.01722 115 3PY 0.02727 0.00000 0.00564 0.00800 0.02274 116 3PZ 0.00000 -0.03888 0.00000 0.00000 0.00000 117 4XX 0.00094 0.00000 0.00799 0.00488 0.00154 118 4YY -0.00063 0.00000 -0.00219 -0.00202 -0.00071 119 4ZZ 0.00010 0.00000 -0.00244 -0.00179 -0.00077 120 4XY -0.00255 0.00000 0.00502 0.00091 -0.00173 121 4XZ 0.00000 -0.00090 0.00000 0.00000 0.00000 122 4YZ 0.00000 -0.00112 0.00000 0.00000 0.00000 123 10 H 1S 0.00323 0.00000 0.06620 0.03130 0.00798 124 2S -0.02448 0.00000 0.06737 0.02932 -0.01121 125 11 H 1S 0.00163 -0.00251 -0.02636 -0.01296 -0.00409 126 2S -0.01506 0.02418 -0.00744 -0.01016 -0.01455 127 12 H 1S 0.00163 0.00251 -0.02636 -0.01296 -0.00409 128 2S -0.01506 -0.02418 -0.00744 -0.01016 -0.01455 129 13 H 1S -0.03548 0.04123 -0.02604 -0.02051 -0.03233 130 2S -0.06287 0.07476 0.00723 -0.02130 -0.04628 131 14 H 1S -0.03548 -0.04123 -0.02604 -0.02051 -0.03233 132 2S -0.06287 -0.07476 0.00723 -0.02130 -0.04628 133 15 H 1S 0.00631 0.00000 -0.02807 0.01044 0.00107 134 2S -0.03154 0.00000 -0.00586 0.00506 -0.02420 135 16 H 1S 0.00208 0.00000 0.00135 -0.00507 -0.00070 136 2S 0.01502 0.00000 0.00327 -0.00619 0.00829 137 17 H 1S 0.00107 -0.02170 0.01084 -0.00387 0.00081 138 2S 0.00100 -0.02383 0.01067 -0.00436 0.00048 139 18 H 1S -0.00064 0.00000 -0.00227 0.00113 0.00039 140 2S 0.00266 0.00000 -0.00074 0.00103 0.00200 141 19 H 1S 0.00107 0.02170 0.01084 -0.00387 0.00081 142 2S 0.00100 0.02383 0.01067 -0.00436 0.00048 86 87 88 89 90 86 3PZ 0.34279 87 4XX 0.00000 0.00140 88 4YY 0.00000 -0.00067 0.00275 89 4ZZ 0.00000 0.00013 -0.00025 0.00063 90 4XY 0.00000 -0.00001 -0.00009 0.00015 0.00149 91 4XZ -0.00815 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.02232 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 -0.00583 -0.00229 0.00110 -0.00421 94 2S 0.00000 0.00929 0.00333 -0.00211 0.00697 95 2PX 0.00000 0.00527 -0.00990 0.00280 -0.01255 96 2PY 0.00000 -0.00795 0.00071 0.00293 0.00507 97 2PZ -0.02228 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00818 0.00362 -0.00010 0.00490 99 3PX 0.00000 0.00249 -0.00572 0.00004 -0.00417 100 3PY 0.00000 -0.00343 0.00131 0.00096 0.00334 101 3PZ 0.01265 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 -0.00058 0.00120 -0.00076 0.00058 103 4YY 0.00000 0.00034 -0.00069 0.00030 -0.00026 104 4ZZ 0.00000 -0.00014 -0.00024 0.00029 -0.00010 105 4XY 0.00000 0.00000 -0.00039 -0.00008 0.00103 106 4XZ -0.01506 0.00000 0.00000 0.00000 0.00000 107 4YZ -0.00919 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 -0.00111 -0.00035 0.00006 0.00134 109 2S 0.00000 0.00227 0.00054 -0.00057 -0.00286 110 2PX 0.00000 -0.01032 -0.00045 -0.00039 0.00734 111 2PY 0.00000 0.00506 -0.00324 -0.00238 -0.00228 112 2PZ -0.00930 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 -0.00001 0.00407 -0.00087 -0.00309 114 3PX 0.00000 -0.00428 0.00091 -0.00070 0.00361 115 3PY 0.00000 0.00106 -0.00003 -0.00129 -0.00088 116 3PZ -0.02614 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 -0.00007 -0.00012 -0.00017 0.00038 118 4YY 0.00000 0.00017 -0.00002 0.00001 -0.00005 119 4ZZ 0.00000 -0.00019 0.00020 0.00012 -0.00005 120 4XY 0.00000 -0.00062 -0.00009 0.00007 0.00019 121 4XZ -0.00039 0.00000 0.00000 0.00000 0.00000 122 4YZ -0.00119 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 -0.00413 -0.00086 -0.00105 0.00328 124 2S 0.00000 -0.00319 -0.00194 -0.00037 0.00341 125 11 H 1S -0.00116 -0.00043 0.00144 0.00074 -0.00079 126 2S 0.01780 -0.00066 0.00034 0.00079 0.00006 127 12 H 1S 0.00116 -0.00043 0.00144 0.00074 -0.00079 128 2S -0.01780 -0.00066 0.00034 0.00079 0.00006 129 13 H 1S 0.03775 0.00109 -0.00018 0.00086 0.00323 130 2S 0.05953 -0.00028 -0.00235 0.00127 0.00098 131 14 H 1S -0.03775 0.00109 -0.00018 0.00086 0.00323 132 2S -0.05953 -0.00028 -0.00235 0.00127 0.00098 133 15 H 1S 0.00000 -0.00039 0.00215 -0.00015 0.00137 134 2S 0.00000 -0.00074 0.00029 0.00062 0.00096 135 16 H 1S 0.00000 -0.00051 0.00016 -0.00057 -0.00021 136 2S 0.00000 -0.00072 0.00076 -0.00076 -0.00003 137 17 H 1S -0.01780 -0.00069 -0.00020 -0.00027 -0.00017 138 2S -0.01934 -0.00089 -0.00012 -0.00024 -0.00023 139 18 H 1S 0.00000 0.00018 -0.00003 -0.00015 0.00001 140 2S 0.00000 -0.00002 0.00013 -0.00028 0.00014 141 19 H 1S 0.01780 -0.00069 -0.00020 -0.00027 -0.00017 142 2S 0.01934 -0.00089 -0.00012 -0.00024 -0.00023 91 92 93 94 95 91 4XZ 0.00058 92 4YZ -0.00050 0.00166 93 8 C 1S 0.00000 0.00000 2.05128 94 2S 0.00000 0.00000 -0.06183 0.32897 95 2PX 0.00000 0.00000 -0.02491 0.05329 0.28050 96 2PY 0.00000 0.00000 -0.00832 0.00301 -0.07144 97 2PZ 0.01077 0.00497 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 -0.17595 0.29092 0.07838 99 3PX 0.00000 0.00000 -0.00604 0.01789 0.10507 100 3PY 0.00000 0.00000 -0.01204 0.01913 -0.04543 101 3PZ 0.00413 0.00316 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 -0.01321 -0.00958 -0.01966 103 4YY 0.00000 0.00000 -0.01696 -0.00238 0.00550 104 4ZZ 0.00000 0.00000 -0.01905 0.00193 0.00455 105 4XY 0.00000 0.00000 0.00086 -0.00182 -0.01536 106 4XZ 0.00036 -0.00105 0.00000 0.00000 0.00000 107 4YZ 0.00083 -0.00013 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.01157 -0.02213 -0.03644 109 2S 0.00000 0.00000 -0.02184 0.03842 0.07217 110 2PX 0.00000 0.00000 0.05215 -0.11381 -0.10110 111 2PY 0.00000 0.00000 -0.05152 0.11665 0.16760 112 2PZ 0.00064 -0.00254 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 -0.00115 0.01217 0.03636 114 3PX 0.00000 0.00000 0.01235 -0.03384 -0.04175 115 3PY 0.00000 0.00000 -0.01327 0.03751 0.05827 116 3PZ 0.00039 -0.00291 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 -0.00058 0.00053 -0.00121 118 4YY 0.00000 0.00000 -0.00372 0.00659 0.00402 119 4ZZ 0.00000 0.00000 0.00216 -0.00529 -0.00664 120 4XY 0.00000 0.00000 0.00563 -0.01145 -0.00616 121 4XZ -0.00012 -0.00007 0.00000 0.00000 0.00000 122 4YZ 0.00025 0.00018 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.01317 -0.03091 -0.00459 124 2S 0.00000 0.00000 0.01689 -0.03611 -0.01986 125 11 H 1S -0.00022 -0.00137 0.00636 -0.01938 -0.02660 126 2S -0.00101 -0.00010 0.00740 -0.01848 -0.03006 127 12 H 1S 0.00022 0.00137 0.00636 -0.01938 -0.02660 128 2S 0.00101 0.00010 0.00740 -0.01848 -0.03006 129 13 H 1S -0.00608 -0.00099 -0.05688 0.11107 0.01293 130 2S -0.00526 0.00066 -0.00452 0.01712 0.00272 131 14 H 1S 0.00608 0.00099 -0.05688 0.11107 0.01293 132 2S 0.00526 -0.00066 -0.00452 0.01712 0.00272 133 15 H 1S 0.00000 0.00000 -0.00108 0.00184 -0.00835 134 2S 0.00000 0.00000 0.00200 -0.00402 -0.00010 135 16 H 1S 0.00000 0.00000 0.00036 -0.00110 0.00185 136 2S 0.00000 0.00000 -0.00055 0.00104 -0.00073 137 17 H 1S -0.00065 -0.00063 0.00040 -0.00081 0.00259 138 2S -0.00062 -0.00075 0.00058 -0.00120 0.00371 139 18 H 1S 0.00000 0.00000 -0.00025 -0.00002 -0.00108 140 2S 0.00000 0.00000 -0.00058 0.00062 -0.00202 141 19 H 1S 0.00065 0.00063 0.00040 -0.00081 0.00259 142 2S 0.00062 0.00075 0.00058 -0.00120 0.00371 96 97 98 99 100 96 2PY 0.42154 97 2PZ 0.00000 0.45377 98 3S 0.03112 0.00000 0.28745 99 3PX -0.06293 0.00000 0.02064 0.05231 100 3PY 0.19856 0.00000 0.02234 -0.03721 0.10093 101 3PZ 0.00000 0.18322 0.00000 0.00000 0.00000 102 4XX -0.01608 0.00000 -0.01378 -0.00425 -0.00617 103 4YY -0.00050 0.00000 -0.00014 0.00112 -0.00057 104 4ZZ 0.01953 0.00000 0.00597 -0.00040 0.00857 105 4XY 0.00366 0.00000 -0.00422 -0.00431 0.00235 106 4XZ 0.00000 0.00015 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.02839 0.00000 0.00000 0.00000 108 9 C 1S 0.05111 0.00000 0.00442 -0.00580 0.01272 109 2S -0.10716 0.00000 0.00644 0.02003 -0.03694 110 2PX 0.18454 0.00000 -0.13311 -0.03127 0.09378 111 2PY -0.18306 0.00000 0.09897 0.09972 -0.08717 112 2PZ 0.00000 0.00642 0.00000 0.00000 0.00000 113 3S -0.06736 0.00000 -0.02028 -0.00300 -0.01280 114 3PX 0.05762 0.00000 -0.04383 -0.00891 0.02923 115 3PY -0.07128 0.00000 0.02808 0.03604 -0.03179 116 3PZ 0.00000 -0.01224 0.00000 0.00000 0.00000 117 4XX -0.00348 0.00000 -0.00176 0.00156 -0.00114 118 4YY 0.00217 0.00000 0.00692 0.00120 0.00105 119 4ZZ 0.00721 0.00000 -0.00417 -0.00453 0.00332 120 4XY 0.00897 0.00000 -0.01185 -0.00255 0.00433 121 4XZ 0.00000 -0.00553 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.01058 0.00000 0.00000 0.00000 123 10 H 1S 0.02460 0.00000 -0.05948 0.00924 0.02074 124 2S 0.03894 0.00000 -0.05240 0.00273 0.02283 125 11 H 1S 0.02332 -0.01748 -0.02205 -0.02722 0.01556 126 2S 0.04570 -0.03433 -0.01467 -0.02314 0.02257 127 12 H 1S 0.02332 0.01748 -0.02205 -0.02722 0.01556 128 2S 0.04570 0.03433 -0.01467 -0.02314 0.02257 129 13 H 1S 0.14680 -0.23425 0.11319 -0.00966 0.07398 130 2S 0.09976 -0.18681 0.02283 -0.00838 0.04731 131 14 H 1S 0.14680 0.23425 0.11319 -0.00966 0.07398 132 2S 0.09976 0.18681 0.02283 -0.00838 0.04731 133 15 H 1S -0.00163 0.00000 0.00509 -0.00584 0.00143 134 2S 0.01196 0.00000 -0.00239 -0.00303 0.00836 135 16 H 1S -0.00098 0.00000 0.00028 -0.00209 0.00108 136 2S 0.00200 0.00000 0.00303 -0.00105 0.00062 137 17 H 1S 0.00098 0.00312 -0.00196 0.00239 0.00023 138 2S 0.00108 0.00431 -0.00229 0.00220 0.00071 139 18 H 1S -0.00122 0.00000 0.00075 -0.00353 0.00115 140 2S -0.00147 0.00000 0.00114 -0.00318 0.00084 141 19 H 1S 0.00098 -0.00312 -0.00196 0.00239 0.00023 142 2S 0.00108 -0.00431 -0.00229 0.00220 0.00071 101 102 103 104 105 101 3PZ 0.07598 102 4XX 0.00000 0.00377 103 4YY 0.00000 -0.00086 0.00080 104 4ZZ 0.00000 -0.00150 0.00038 0.00136 105 4XY 0.00000 0.00093 -0.00023 -0.00026 0.00144 106 4XZ -0.00075 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.01074 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 -0.00151 -0.00305 0.00225 0.00522 109 2S 0.00000 0.00203 0.00446 -0.00507 -0.00963 110 2PX 0.00000 0.01382 -0.00788 0.00234 0.00582 111 2PY 0.00000 0.00515 -0.00692 -0.00629 -0.00602 112 2PZ 0.00821 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00386 0.00350 -0.00434 -0.00888 114 3PX 0.00000 0.00760 -0.00428 -0.00006 0.00209 115 3PY 0.00000 0.00407 -0.00377 -0.00302 -0.00227 116 3PZ -0.00353 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00107 -0.00055 -0.00040 0.00028 118 4YY 0.00000 -0.00059 0.00004 0.00029 -0.00017 119 4ZZ 0.00000 -0.00042 0.00047 0.00031 0.00013 120 4XY 0.00000 0.00063 -0.00013 0.00009 0.00023 121 4XZ -0.00238 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00389 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.01114 -0.00487 -0.00238 -0.00065 124 2S 0.00000 0.00787 -0.00413 -0.00092 0.00202 125 11 H 1S -0.00397 -0.00268 0.00468 0.00080 -0.00175 126 2S -0.01041 -0.00320 0.00287 0.00204 0.00056 127 12 H 1S 0.00397 -0.00268 0.00468 0.00080 -0.00175 128 2S 0.01041 -0.00320 0.00287 0.00204 0.00056 129 13 H 1S -0.09245 -0.01104 0.00044 0.00843 -0.00016 130 2S -0.07064 -0.00710 0.00138 0.00539 0.00065 131 14 H 1S 0.09245 -0.01104 0.00044 0.00843 -0.00016 132 2S 0.07064 -0.00710 0.00138 0.00539 0.00065 133 15 H 1S 0.00000 0.00097 -0.00048 -0.00031 0.00037 134 2S 0.00000 -0.00058 0.00032 0.00053 0.00076 135 16 H 1S 0.00000 0.00015 -0.00003 -0.00010 -0.00017 136 2S 0.00000 0.00044 -0.00028 0.00004 -0.00025 137 17 H 1S -0.00126 0.00002 0.00004 0.00004 -0.00006 138 2S -0.00074 -0.00004 0.00004 0.00006 -0.00013 139 18 H 1S 0.00000 -0.00002 -0.00008 -0.00012 0.00002 140 2S 0.00000 0.00023 -0.00016 -0.00018 0.00006 141 19 H 1S 0.00126 0.00002 0.00004 0.00004 -0.00006 142 2S 0.00074 -0.00004 0.00004 0.00006 -0.00013 106 107 108 109 110 106 4XZ 0.00080 107 4YZ 0.00011 0.00239 108 9 C 1S 0.00000 0.00000 2.05046 109 2S 0.00000 0.00000 -0.05271 0.29990 110 2PX 0.00000 0.00000 -0.00619 0.00708 0.39687 111 2PY 0.00000 0.00000 0.00848 -0.01138 0.02911 112 2PZ 0.00776 -0.01300 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 -0.17825 0.27547 0.03421 114 3PX 0.00000 0.00000 -0.00287 0.00800 0.16791 115 3PY 0.00000 0.00000 0.00237 -0.00725 0.03348 116 3PZ 0.00486 -0.00695 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 -0.01782 -0.00170 0.01340 118 4YY 0.00000 0.00000 -0.01731 -0.00287 -0.00440 119 4ZZ 0.00000 0.00000 -0.01935 0.00124 -0.00554 120 4XY 0.00000 0.00000 -0.00194 0.00380 0.01839 121 4XZ -0.00009 -0.00012 0.00000 0.00000 0.00000 122 4YZ -0.00036 0.00141 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 -0.05399 0.10301 0.24802 124 2S 0.00000 0.00000 -0.00656 0.02191 0.18871 125 11 H 1S 0.00392 -0.00814 -0.05502 0.10517 -0.03516 126 2S 0.00214 -0.00781 -0.00762 0.02422 -0.02527 127 12 H 1S -0.00392 0.00814 -0.05502 0.10517 -0.03516 128 2S -0.00214 0.00781 -0.00762 0.02422 -0.02527 129 13 H 1S -0.00075 -0.01614 0.00777 -0.01993 0.00957 130 2S -0.00124 -0.01465 0.00795 -0.01784 0.01884 131 14 H 1S 0.00075 0.01614 0.00777 -0.01993 0.00957 132 2S 0.00124 0.01465 0.00795 -0.01784 0.01884 133 15 H 1S 0.00000 0.00000 0.00024 -0.00047 0.00255 134 2S 0.00000 0.00000 0.00092 -0.00243 0.00791 135 16 H 1S 0.00000 0.00000 -0.00031 0.00040 -0.00136 136 2S 0.00000 0.00000 -0.00021 0.00067 -0.00080 137 17 H 1S 0.00082 0.00067 -0.00010 0.00022 -0.00063 138 2S 0.00089 0.00077 -0.00016 0.00029 -0.00108 139 18 H 1S 0.00000 0.00000 -0.00007 -0.00016 0.00003 140 2S 0.00000 0.00000 -0.00001 -0.00008 0.00033 141 19 H 1S -0.00082 -0.00067 -0.00010 0.00022 -0.00063 142 2S -0.00089 -0.00077 -0.00016 0.00029 -0.00108 111 112 113 114 115 111 2PY 0.38485 112 2PZ 0.00000 0.42298 113 3S -0.04985 0.00000 0.27838 114 3PX 0.03807 0.00000 0.01519 0.07521 115 3PY 0.16194 0.00000 -0.01748 0.02479 0.07102 116 3PZ 0.00000 0.21142 0.00000 0.00000 0.00000 117 4XX 0.01402 0.00000 -0.00097 0.00670 0.00665 118 4YY 0.00279 0.00000 -0.00219 -0.00179 0.00080 119 4ZZ -0.02033 0.00000 0.00407 -0.00365 -0.00877 120 4XY -0.00620 0.00000 0.00554 0.00723 -0.00160 121 4XZ 0.00000 -0.00650 0.00000 0.00000 0.00000 122 4YZ 0.00000 -0.02263 0.00000 0.00000 0.00000 123 10 H 1S 0.10121 0.00000 0.10447 0.11274 0.05477 124 2S 0.07343 0.00000 0.02540 0.08371 0.04021 125 11 H 1S -0.14769 0.22022 0.11157 -0.02288 -0.06449 126 2S -0.11003 0.16364 0.03148 -0.01825 -0.04798 127 12 H 1S -0.14769 -0.22022 0.11157 -0.02288 -0.06449 128 2S -0.11003 -0.16364 0.03148 -0.01825 -0.04798 129 13 H 1S -0.02670 0.02345 -0.01778 0.00025 -0.01497 130 2S -0.04837 0.05128 -0.01318 0.00109 -0.02201 131 14 H 1S -0.02670 -0.02345 -0.01778 0.00025 -0.01497 132 2S -0.04837 -0.05128 -0.01318 0.00109 -0.02201 133 15 H 1S -0.00069 0.00000 0.00045 0.00194 0.00123 134 2S -0.00685 0.00000 -0.00096 0.00122 -0.00185 135 16 H 1S 0.00103 0.00000 0.00274 -0.00144 0.00159 136 2S -0.00092 0.00000 0.00084 0.00029 0.00006 137 17 H 1S 0.00020 0.00028 -0.00005 -0.00059 -0.00008 138 2S 0.00032 0.00006 0.00059 -0.00094 0.00024 139 18 H 1S 0.00031 0.00000 0.00232 -0.00041 0.00125 140 2S 0.00073 0.00000 0.00195 -0.00002 0.00136 141 19 H 1S 0.00020 -0.00028 -0.00005 -0.00059 -0.00008 142 2S 0.00032 -0.00006 0.00059 -0.00094 0.00024 116 117 118 119 120 116 3PZ 0.10778 117 4XX 0.00000 0.00117 118 4YY 0.00000 0.00006 0.00040 119 4ZZ 0.00000 -0.00072 0.00006 0.00130 120 4XY 0.00000 0.00035 -0.00036 0.00016 0.00111 121 4XZ -0.00301 0.00000 0.00000 0.00000 0.00000 122 4YZ -0.01161 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.01120 -0.00288 -0.00726 0.01100 124 2S 0.00000 0.00859 -0.00204 -0.00576 0.00789 125 11 H 1S 0.11060 -0.00645 -0.00126 0.00862 0.00230 126 2S 0.08170 -0.00480 -0.00049 0.00605 0.00111 127 12 H 1S -0.11060 -0.00645 -0.00126 0.00862 0.00230 128 2S -0.08170 -0.00480 -0.00049 0.00605 0.00111 129 13 H 1S 0.01794 -0.00189 0.00329 0.00107 -0.00130 130 2S 0.02889 -0.00192 0.00108 0.00221 0.00104 131 14 H 1S -0.01794 -0.00189 0.00329 0.00107 -0.00130 132 2S -0.02889 -0.00192 0.00108 0.00221 0.00104 133 15 H 1S 0.00000 0.00017 -0.00005 -0.00003 0.00005 134 2S 0.00000 -0.00004 0.00001 0.00019 0.00048 135 16 H 1S 0.00000 -0.00006 0.00003 -0.00005 -0.00007 136 2S 0.00000 -0.00014 0.00009 0.00012 -0.00004 137 17 H 1S 0.00230 -0.00011 0.00006 0.00003 0.00000 138 2S 0.00233 -0.00014 0.00009 0.00003 -0.00002 139 18 H 1S 0.00000 0.00006 -0.00002 -0.00007 -0.00005 140 2S 0.00000 0.00009 -0.00001 -0.00008 -0.00004 141 19 H 1S -0.00230 -0.00011 0.00006 0.00003 0.00000 142 2S -0.00233 -0.00014 0.00009 0.00003 -0.00002 121 122 123 124 125 121 4XZ 0.00017 122 4YZ 0.00022 0.00148 123 10 H 1S 0.00000 0.00000 0.20823 124 2S 0.00000 0.00000 0.13844 0.10210 125 11 H 1S -0.00314 -0.01229 -0.01891 -0.03275 0.20877 126 2S -0.00212 -0.00971 -0.03245 -0.02764 0.13781 127 12 H 1S 0.00314 0.01229 -0.01891 -0.03275 -0.02249 128 2S 0.00212 0.00971 -0.03245 -0.02764 -0.03627 129 13 H 1S 0.00239 -0.00700 -0.01114 -0.00598 0.02851 130 2S 0.00133 -0.00745 -0.00803 -0.00158 0.04764 131 14 H 1S -0.00239 0.00700 -0.01114 -0.00598 -0.01787 132 2S -0.00133 0.00745 -0.00803 -0.00158 -0.02376 133 15 H 1S 0.00000 0.00000 0.00141 0.00100 -0.00023 134 2S 0.00000 0.00000 0.00231 0.00328 0.00122 135 16 H 1S 0.00000 0.00000 -0.00048 -0.00040 -0.00009 136 2S 0.00000 0.00000 -0.00073 -0.00133 0.00072 137 17 H 1S 0.00002 0.00013 -0.00049 -0.00056 0.00000 138 2S 0.00001 0.00017 -0.00074 -0.00082 -0.00014 139 18 H 1S 0.00000 0.00000 0.00019 0.00023 -0.00020 140 2S 0.00000 0.00000 0.00047 0.00033 -0.00035 141 19 H 1S -0.00002 -0.00013 -0.00049 -0.00056 0.00033 142 2S -0.00001 -0.00017 -0.00074 -0.00082 0.00055 126 127 128 129 130 126 2S 0.10192 127 12 H 1S -0.03627 0.20877 128 2S -0.03301 0.13781 0.10192 129 13 H 1S 0.04185 -0.01787 -0.01749 0.21573 130 2S 0.05320 -0.02376 -0.02267 0.14733 0.12237 131 14 H 1S -0.01749 0.02851 0.04185 -0.03376 -0.06057 132 2S -0.02267 0.04764 0.05320 -0.06057 -0.06368 133 15 H 1S 0.00030 -0.00023 0.00030 -0.00099 -0.00269 134 2S 0.00254 0.00122 0.00254 0.00348 0.00351 135 16 H 1S -0.00003 -0.00009 -0.00003 -0.00061 -0.00090 136 2S 0.00054 0.00072 0.00054 0.00061 -0.00077 137 17 H 1S -0.00168 0.00033 0.00211 -0.00327 -0.00369 138 2S -0.00192 0.00055 0.00248 -0.00402 -0.00403 139 18 H 1S -0.00018 -0.00020 -0.00018 -0.00046 -0.00048 140 2S -0.00029 -0.00035 -0.00029 -0.00053 -0.00085 141 19 H 1S 0.00211 0.00000 -0.00168 0.00360 0.00452 142 2S 0.00248 -0.00014 -0.00192 0.00433 0.00498 131 132 133 134 135 131 14 H 1S 0.21573 132 2S 0.14733 0.12237 133 15 H 1S -0.00099 -0.00269 0.21021 134 2S 0.00348 0.00351 0.13060 0.09582 135 16 H 1S -0.00061 -0.00090 0.02943 0.04503 0.21358 136 2S 0.00061 -0.00077 0.04733 0.05159 0.13645 137 17 H 1S 0.00360 0.00452 0.00351 0.00147 -0.01297 138 2S 0.00433 0.00498 0.00606 0.00231 -0.00869 139 18 H 1S -0.00046 -0.00048 -0.00191 0.01113 0.02927 140 2S -0.00053 -0.00085 0.01216 0.01898 0.04442 141 19 H 1S -0.00327 -0.00369 0.00351 0.00147 -0.01297 142 2S -0.00402 -0.00403 0.00606 0.00231 -0.00869 136 137 138 139 140 136 2S 0.10484 137 17 H 1S -0.00805 0.20651 138 2S -0.00403 0.13526 0.09878 139 18 H 1S 0.03988 -0.02152 -0.03403 0.20983 140 2S 0.04779 -0.03371 -0.02878 0.13804 0.10149 141 19 H 1S -0.00805 -0.01288 -0.03168 -0.02152 -0.03371 142 2S -0.00403 -0.03168 -0.03095 -0.03403 -0.02878 141 142 141 19 H 1S 0.20651 142 2S 0.13526 0.09878 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05041 2 2S -0.01147 0.29905 3 2PX 0.00000 0.00000 0.38553 4 2PY 0.00000 0.00000 0.00000 0.41475 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41101 6 3S -0.03363 0.23013 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09389 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10964 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11463 10 4XX -0.00133 -0.00267 0.00000 0.00000 0.00000 11 4YY -0.00149 0.00019 0.00000 0.00000 0.00000 12 4ZZ -0.00150 0.00024 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00024 -0.00148 -0.00034 0.00000 17 2S -0.00025 0.00609 0.02874 0.00649 0.00000 18 2PX -0.00123 0.02197 0.05423 0.01725 0.00000 19 2PY -0.00034 0.00612 0.01974 -0.00043 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00557 21 3S 0.00058 -0.00252 0.02200 0.00610 0.00000 22 3PX -0.00076 0.01259 0.01317 0.01045 0.00000 23 3PY -0.00019 0.00300 0.00472 -0.00372 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00607 25 4XX -0.00010 0.00169 -0.00095 0.00158 0.00000 26 4YY 0.00001 -0.00030 -0.00020 -0.00017 0.00000 27 4ZZ 0.00000 -0.00017 -0.00046 -0.00007 0.00000 28 4XY -0.00007 0.00108 0.00193 -0.00003 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00154 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 -0.00027 0.00000 0.00000 33 2PX 0.00000 -0.00018 -0.00071 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 36 3S 0.00004 -0.00080 -0.00354 -0.00001 0.00000 37 3PX -0.00002 0.00067 0.00347 0.00001 0.00000 38 3PY 0.00000 0.00001 0.00000 0.00049 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00148 40 4XX 0.00000 0.00002 0.00016 0.00000 0.00000 41 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00000 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 0.00001 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 0.00000 0.00003 0.00014 -0.00001 0.00000 52 3PX 0.00000 0.00003 0.00012 -0.00003 0.00000 53 3PY 0.00000 0.00001 0.00007 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 O 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 134 2S 0.00001 -0.00019 -0.00078 0.00019 0.00000 135 16 H 1S 0.00000 -0.00015 -0.00021 -0.00039 0.00000 136 2S 0.00014 -0.00236 -0.00302 -0.00504 0.00000 137 17 H 1S -0.00168 0.02738 0.02619 0.00897 0.06114 138 2S -0.00054 0.01016 0.01363 0.00472 0.03345 139 18 H 1S -0.00180 0.02890 0.00043 0.09847 0.00000 140 2S -0.00074 0.01177 0.00017 0.05261 0.00000 141 19 H 1S -0.00168 0.02738 0.02619 0.00897 0.06114 142 2S -0.00054 0.01016 0.01363 0.00472 0.03345 6 7 8 9 10 6 3S 0.28429 7 3PX 0.00000 0.07241 8 3PY 0.00000 0.00000 0.09104 9 3PZ 0.00000 0.00000 0.00000 0.09883 10 4XX -0.00225 0.00000 0.00000 0.00000 0.00092 11 4YY 0.00150 0.00000 0.00000 0.00000 -0.00016 12 4ZZ 0.00112 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00011 -0.00173 -0.00038 0.00000 -0.00011 17 2S 0.00423 0.02244 0.00376 0.00000 0.00214 18 2PX 0.02011 0.01477 0.00735 0.00000 0.00070 19 2PY 0.00697 0.00938 -0.00311 0.00000 0.00186 20 2PZ 0.00000 0.00000 0.00000 0.00597 0.00000 21 3S -0.01683 0.01630 0.00410 0.00000 0.00220 22 3PX 0.00859 0.00137 0.00622 0.00000 0.00073 23 3PY 0.00400 0.00298 -0.00609 0.00000 0.00075 24 3PZ 0.00000 0.00000 0.00000 0.00553 0.00000 25 4XX 0.00244 -0.00068 0.00109 0.00000 0.00006 26 4YY -0.00087 -0.00007 -0.00072 0.00000 -0.00011 27 4ZZ -0.00034 -0.00057 -0.00002 0.00000 -0.00003 28 4XY 0.00055 0.00024 0.00022 0.00000 -0.00005 29 4XZ 0.00000 0.00000 0.00000 0.00093 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 31 3 C 1S 0.00006 0.00018 0.00000 0.00000 0.00000 32 2S -0.00103 -0.00302 0.00000 0.00000 0.00002 33 2PX -0.00212 -0.00476 0.00000 0.00000 0.00009 34 2PY 0.00000 0.00000 -0.00028 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00094 0.00000 36 3S -0.00389 -0.00879 -0.00004 0.00000 0.00015 37 3PX 0.00108 0.00374 0.00002 0.00000 0.00036 38 3PY 0.00002 0.00000 0.00073 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00438 0.00000 40 4XX 0.00023 0.00078 0.00000 0.00000 0.00000 41 4YY -0.00009 -0.00025 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00005 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 0.00001 0.00006 0.00000 0.00000 0.00000 48 2PX 0.00008 0.00020 0.00001 0.00000 0.00000 49 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 51 3S 0.00032 0.00132 -0.00010 0.00000 0.00000 52 3PX 0.00049 0.00081 -0.00015 0.00000 0.00000 53 3PY 0.00009 0.00042 0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 55 4XX 0.00000 -0.00001 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 O 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 0.00002 0.00005 0.00003 0.00000 0.00000 67 3PX 0.00004 0.00004 0.00006 0.00000 0.00000 68 3PY -0.00002 -0.00001 -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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 84 3PX -0.00001 -0.00003 0.00000 0.00000 0.00000 85 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S -0.00041 -0.00060 -0.00010 0.00000 0.00000 134 2S -0.00151 -0.00193 0.00037 0.00000 -0.00007 135 16 H 1S -0.00241 -0.00152 -0.00318 0.00000 -0.00002 136 2S -0.00652 -0.00454 -0.00904 0.00000 -0.00039 137 17 H 1S 0.03716 0.01712 0.00687 0.04250 -0.00042 138 2S 0.01457 0.01377 0.00567 0.03634 -0.00033 139 18 H 1S 0.04385 0.00061 0.06457 0.00000 -0.00089 140 2S 0.02294 0.00047 0.05397 0.00000 -0.00199 141 19 H 1S 0.03716 0.01712 0.00687 0.04250 -0.00042 142 2S 0.01457 0.01377 0.00567 0.03634 -0.00033 11 12 13 14 15 11 4YY 0.00158 12 4ZZ -0.00017 0.00116 13 4XY 0.00000 0.00000 0.00071 14 4XZ 0.00000 0.00000 0.00000 0.00103 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00057 16 2 C 1S 0.00000 0.00000 -0.00008 0.00000 0.00000 17 2S -0.00020 -0.00037 0.00124 0.00000 0.00000 18 2PX -0.00024 -0.00068 0.00203 0.00000 0.00000 19 2PY -0.00014 -0.00012 -0.00001 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00061 0.00024 21 3S -0.00031 -0.00100 0.00054 0.00000 0.00000 22 3PX -0.00079 -0.00092 0.00020 0.00000 0.00000 23 3PY -0.00053 0.00005 0.00011 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00052 0.00014 25 4XX -0.00014 0.00004 -0.00009 0.00000 0.00000 26 4YY 0.00003 -0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 28 4XY 0.00001 -0.00003 0.00001 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00018 0.00005 30 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 36 3S -0.00014 0.00011 0.00000 0.00000 0.00000 37 3PX -0.00006 -0.00012 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00030 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00004 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00006 0.00000 0.00004 0.00000 0.00000 136 2S 0.00066 -0.00003 0.00005 0.00000 0.00000 137 17 H 1S -0.00072 0.00267 0.00047 0.00229 0.00107 138 2S -0.00139 0.00225 0.00008 0.00045 0.00019 139 18 H 1S 0.00696 -0.00082 0.00008 0.00000 0.00000 140 2S 0.00505 -0.00188 0.00001 0.00000 0.00000 141 19 H 1S -0.00072 0.00267 0.00047 0.00229 0.00107 142 2S -0.00139 0.00225 0.00008 0.00045 0.00019 16 17 18 19 20 16 2 C 1S 2.05439 17 2S -0.01564 0.35046 18 2PX 0.00000 0.00000 0.44313 19 2PY 0.00000 0.00000 0.00000 0.45254 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.24988 21 3S -0.03106 0.22759 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08580 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08869 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08591 25 4XX -0.00132 -0.00239 0.00000 0.00000 0.00000 26 4YY -0.00158 0.00149 0.00000 0.00000 0.00000 27 4ZZ -0.00087 -0.01193 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 -0.00072 -0.00267 -0.00088 0.00000 32 2S -0.00071 0.01379 0.03701 0.01247 0.00000 33 2PX -0.00254 0.03483 0.05212 0.02886 0.00000 34 2PY -0.00083 0.01158 0.02829 -0.00038 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.03199 36 3S 0.00009 0.00566 0.01946 0.00748 0.00000 37 3PX -0.00110 0.01565 0.00218 0.01229 0.00000 38 3PY -0.00025 0.00342 0.00321 -0.00228 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.04565 40 4XX -0.00012 0.00151 -0.00209 0.00216 0.00000 41 4YY 0.00000 -0.00037 0.00018 -0.00030 0.00000 42 4ZZ 0.00000 -0.00040 -0.00065 -0.00020 0.00000 43 4XY -0.00017 0.00160 0.00240 -0.00005 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00063 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00077 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00008 -0.00042 0.00000 0.00000 48 2PX 0.00000 -0.00029 -0.00095 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00016 51 3S 0.00004 -0.00063 -0.00463 -0.00002 0.00000 52 3PX 0.00001 0.00006 0.00163 -0.00003 0.00000 53 3PY 0.00000 -0.00001 -0.00009 0.00039 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00156 55 4XX 0.00000 0.00004 0.00023 0.00000 0.00000 56 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 O 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 -0.00009 -0.00045 -0.00009 0.00000 67 3PX 0.00000 -0.00022 -0.00032 -0.00017 0.00000 68 3PY 0.00000 0.00000 -0.00025 0.00008 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00030 70 4XX 0.00000 0.00000 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00001 0.00000 78 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.00000 0.00001 0.00005 0.00000 0.00000 84 3PX 0.00000 0.00001 0.00007 0.00000 0.00000 85 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 -0.00021 -0.00022 -0.00048 0.00000 134 2S 0.00017 -0.00314 -0.00222 -0.00634 0.00000 135 16 H 1S -0.00197 0.03162 0.00000 0.10241 0.00000 136 2S -0.00056 0.00695 0.00001 0.05384 0.00000 137 17 H 1S 0.00000 -0.00019 -0.00050 -0.00001 0.00015 138 2S 0.00017 -0.00269 -0.00494 -0.00013 -0.00013 139 18 H 1S 0.00000 -0.00016 -0.00018 -0.00039 0.00000 140 2S 0.00012 -0.00237 -0.00191 -0.00551 0.00000 141 19 H 1S 0.00000 -0.00019 -0.00050 -0.00001 0.00015 142 2S 0.00017 -0.00269 -0.00494 -0.00013 -0.00013 21 22 23 24 25 21 3S 0.25287 22 3PX 0.00000 0.06243 23 3PY 0.00000 0.00000 0.05823 24 3PZ 0.00000 0.00000 0.00000 0.09215 25 4XX -0.00287 0.00000 0.00000 0.00000 0.00139 26 4YY 0.00344 0.00000 0.00000 0.00000 -0.00040 27 4ZZ -0.00794 0.00000 0.00000 0.00000 0.00010 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00017 -0.00106 -0.00054 0.00000 -0.00014 32 2S 0.00926 0.01652 0.00616 0.00000 0.00174 33 2PX 0.02874 0.00619 0.00918 0.00000 -0.00021 34 2PY 0.00828 0.00734 -0.00233 0.00000 0.00261 35 2PZ 0.00000 0.00000 0.00000 0.04208 0.00000 36 3S -0.01531 -0.00070 0.00382 0.00000 0.00178 37 3PX 0.01064 -0.00081 0.00563 0.00000 0.00007 38 3PY 0.00094 -0.00089 -0.00128 0.00000 0.00109 39 3PZ 0.00000 0.00000 0.00000 0.06780 0.00000 40 4XX 0.00107 -0.00123 0.00075 0.00000 0.00012 41 4YY -0.00033 0.00039 -0.00068 0.00000 -0.00020 42 4ZZ -0.00055 -0.00037 -0.00008 0.00000 -0.00003 43 4XY 0.00068 0.00014 0.00009 0.00000 -0.00013 44 4XZ 0.00000 0.00000 0.00000 0.00035 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00043 0.00000 46 4 C 1S 0.00012 0.00048 0.00000 0.00000 0.00000 47 2S -0.00274 -0.00761 0.00000 0.00000 0.00004 48 2PX -0.00354 -0.00267 0.00002 0.00000 0.00018 49 2PY 0.00000 0.00000 0.00045 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00183 0.00000 51 3S -0.00582 -0.01231 -0.00001 0.00000 0.00030 52 3PX 0.00098 0.00512 -0.00004 0.00000 0.00050 53 3PY -0.00003 -0.00009 0.00004 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00447 0.00000 55 4XX 0.00034 0.00072 0.00000 0.00000 0.00001 56 4YY -0.00002 0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00003 0.00010 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00001 -0.00014 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00040 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 O 1S 0.00001 -0.00005 0.00001 0.00000 0.00000 62 2S -0.00022 0.00079 -0.00007 0.00000 0.00000 63 2PX 0.00010 0.00139 -0.00046 0.00000 0.00000 64 2PY -0.00017 -0.00081 0.00010 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00023 0.00000 66 3S -0.00078 0.00303 -0.00045 0.00000 -0.00001 67 3PX 0.00072 0.00513 -0.00162 0.00000 0.00003 68 3PY -0.00078 -0.00349 0.00024 0.00000 -0.00004 69 3PZ 0.00000 0.00000 0.00000 -0.00171 0.00000 70 4XX 0.00001 -0.00005 0.00006 0.00000 0.00000 71 4YY -0.00004 -0.00008 -0.00001 0.00000 0.00000 72 4ZZ 0.00001 0.00005 -0.00003 0.00000 0.00000 73 4XY 0.00000 0.00010 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 6 H 1S 0.00000 -0.00003 0.00001 0.00000 0.00000 77 2S 0.00000 -0.00021 0.00008 0.00000 0.00000 78 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00004 0.00004 0.00002 0.00000 0.00000 80 2PX 0.00005 0.00007 0.00002 0.00000 0.00000 81 2PY -0.00001 -0.00002 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 83 3S 0.00061 0.00131 0.00015 0.00000 0.00000 84 3PX 0.00051 0.00088 0.00010 0.00000 0.00000 85 3PY -0.00009 -0.00010 -0.00002 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 -0.00050 0.00000 87 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 88 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX -0.00004 -0.00009 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00001 0.00000 0.00001 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00001 0.00000 0.00001 0.00000 133 15 H 1S -0.00218 -0.00087 -0.00222 0.00000 -0.00003 134 2S -0.00528 -0.00176 -0.00855 0.00000 -0.00052 135 16 H 1S 0.04797 0.00006 0.05382 0.00000 -0.00132 136 2S 0.02589 0.00009 0.04150 0.00000 -0.00308 137 17 H 1S -0.00211 -0.00250 0.00013 0.00040 0.00009 138 2S -0.00511 -0.00615 0.00020 -0.00127 0.00037 139 18 H 1S -0.00238 -0.00283 -0.00339 0.00000 -0.00002 140 2S -0.00494 -0.00558 -0.00954 0.00000 -0.00046 141 19 H 1S -0.00211 -0.00250 0.00013 0.00040 0.00009 142 2S -0.00511 -0.00615 0.00020 -0.00127 0.00037 26 27 28 29 30 26 4YY 0.00216 27 4ZZ -0.00003 0.00094 28 4XY 0.00000 0.00000 0.00102 29 4XZ 0.00000 0.00000 0.00000 0.00112 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 31 3 C 1S 0.00001 0.00000 -0.00019 0.00000 0.00000 32 2S -0.00057 -0.00041 0.00181 0.00000 0.00000 33 2PX -0.00108 -0.00075 0.00241 0.00000 0.00000 34 2PY -0.00029 -0.00024 -0.00004 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00269 0.00054 36 3S -0.00103 -0.00042 0.00069 0.00000 0.00000 37 3PX -0.00100 -0.00045 0.00003 0.00000 0.00000 38 3PY -0.00073 -0.00006 0.00014 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00170 0.00032 40 4XX -0.00018 -0.00002 -0.00015 0.00000 0.00000 41 4YY 0.00006 0.00000 0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 43 4XY 0.00001 -0.00004 0.00003 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00008 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 -0.00001 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 0.00002 0.00000 51 3S -0.00012 0.00003 0.00000 0.00000 0.00000 52 3PX -0.00023 -0.00002 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00009 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00015 0.00000 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 O 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 0.00001 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 68 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00009 0.00000 0.00006 0.00000 0.00000 134 2S 0.00092 0.00005 0.00010 0.00000 0.00000 135 16 H 1S 0.00813 -0.00076 0.00001 0.00000 0.00000 136 2S 0.00593 -0.00059 0.00000 0.00000 0.00000 137 17 H 1S -0.00001 0.00000 -0.00001 0.00008 0.00000 138 2S -0.00017 0.00007 -0.00005 0.00028 0.00000 139 18 H 1S 0.00008 0.00000 0.00007 0.00000 0.00000 140 2S 0.00090 0.00001 0.00018 0.00000 0.00000 141 19 H 1S -0.00001 0.00000 -0.00001 0.00008 0.00000 142 2S -0.00017 0.00007 -0.00005 0.00028 0.00000 31 32 33 34 35 31 3 C 1S 2.05221 32 2S -0.01342 0.32316 33 2PX 0.00000 0.00000 0.39442 34 2PY 0.00000 0.00000 0.00000 0.42794 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37738 36 3S -0.03122 0.21388 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.05076 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.08181 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14540 40 4XX -0.00136 -0.00211 0.00000 0.00000 0.00000 41 4YY -0.00166 0.00245 0.00000 0.00000 0.00000 42 4ZZ -0.00092 -0.01125 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 -0.00047 -0.00201 -0.00063 0.00000 47 2S -0.00049 0.01157 0.03667 0.01144 0.00000 48 2PX -0.00166 0.02566 0.05021 0.02466 0.00000 49 2PY -0.00047 0.00756 0.02204 -0.00008 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01492 51 3S 0.00008 0.00713 0.02815 0.01095 0.00000 52 3PX -0.00030 0.00954 0.00297 0.01097 0.00000 53 3PY 0.00018 -0.00147 0.00942 0.00203 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01779 55 4XX -0.00013 0.00192 -0.00137 0.00224 0.00000 56 4YY 0.00002 -0.00073 -0.00187 -0.00038 0.00000 57 4ZZ 0.00000 -0.00019 -0.00020 -0.00006 0.00000 58 4XY -0.00016 0.00190 0.00333 -0.00004 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00244 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 61 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 -0.00005 -0.00008 0.00000 63 2PX 0.00000 -0.00002 -0.00004 -0.00008 0.00000 64 2PY 0.00000 -0.00005 -0.00010 -0.00015 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S 0.00002 -0.00094 -0.00088 -0.00359 0.00000 67 3PX 0.00003 -0.00073 -0.00034 -0.00136 0.00000 68 3PY 0.00003 -0.00107 -0.00055 -0.00227 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00137 70 4XX 0.00000 0.00001 0.00000 0.00004 0.00000 71 4YY 0.00000 0.00001 0.00004 0.00007 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00002 0.00006 0.00009 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00010 0.00028 0.00033 0.00000 78 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 -0.00003 -0.00016 0.00000 0.00000 80 2PX 0.00000 -0.00010 -0.00043 0.00000 0.00000 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 83 3S 0.00002 -0.00075 -0.00509 -0.00003 0.00000 84 3PX 0.00007 -0.00152 -0.00472 0.00000 0.00000 85 3PY 0.00000 0.00002 0.00003 0.00010 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 87 4XX 0.00000 0.00004 0.00036 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00001 0.00007 0.00000 0.00000 99 3PX 0.00000 0.00007 0.00020 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 133 15 H 1S -0.00211 0.03339 0.00027 0.09917 0.00000 134 2S -0.00108 0.01205 0.00018 0.05025 0.00000 135 16 H 1S 0.00000 -0.00026 -0.00036 -0.00050 0.00000 136 2S 0.00020 -0.00350 -0.00273 -0.00691 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00013 0.00027 0.00000 -0.00019 139 18 H 1S 0.00000 -0.00001 -0.00003 0.00000 0.00000 140 2S 0.00002 -0.00039 -0.00093 0.00028 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00013 0.00027 0.00000 -0.00019 36 37 38 39 40 36 3S 0.28838 37 3PX 0.00000 0.03215 38 3PY 0.00000 0.00000 0.06161 39 3PZ 0.00000 0.00000 0.00000 0.17511 40 4XX -0.00234 0.00000 0.00000 0.00000 0.00113 41 4YY 0.00391 0.00000 0.00000 0.00000 -0.00025 42 4ZZ -0.00749 0.00000 0.00000 0.00000 0.00007 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 -0.00105 -0.00004 -0.00101 0.00000 -0.00014 47 2S 0.02040 0.00728 0.01201 0.00000 0.00244 48 2PX 0.02000 0.00551 0.01048 0.00000 0.00071 49 2PY 0.00319 0.00999 0.00113 0.00000 0.00125 50 2PZ 0.00000 0.00000 0.00000 0.02044 0.00000 51 3S 0.00568 0.00356 0.01106 0.00000 0.00251 52 3PX -0.01029 -0.00014 0.00235 0.00000 0.00089 53 3PY -0.00339 0.00051 -0.00063 0.00000 0.00046 54 3PZ 0.00000 0.00000 0.00000 0.02569 0.00000 55 4XX 0.00244 0.00073 0.00022 0.00000 0.00005 56 4YY -0.00202 -0.00211 -0.00065 0.00000 -0.00015 57 4ZZ -0.00023 0.00036 -0.00009 0.00000 -0.00004 58 4XY 0.00155 0.00016 -0.00028 0.00000 -0.00011 59 4XZ 0.00000 0.00000 0.00000 0.00183 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00052 0.00000 61 5 O 1S 0.00014 0.00009 0.00014 0.00000 0.00000 62 2S -0.00229 -0.00192 -0.00156 0.00000 0.00000 63 2PX -0.00242 -0.00019 -0.00329 0.00000 0.00000 64 2PY 0.00047 -0.00212 0.00151 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00159 0.00000 66 3S -0.01228 -0.00531 -0.01114 0.00000 -0.00005 67 3PX -0.00960 -0.00018 -0.00949 0.00000 0.00000 68 3PY 0.00286 -0.00440 0.00375 0.00000 -0.00004 69 3PZ 0.00000 0.00000 0.00000 -0.00837 0.00000 70 4XX 0.00041 0.00011 0.00058 0.00000 0.00000 71 4YY 0.00001 -0.00013 0.00030 0.00000 0.00000 72 4ZZ -0.00009 0.00004 -0.00014 0.00000 0.00000 73 4XY -0.00009 0.00005 -0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 76 6 H 1S 0.00022 0.00016 0.00039 0.00000 0.00000 77 2S 0.00111 0.00109 0.00165 0.00000 0.00001 78 7 O 1S 0.00015 -0.00010 0.00000 0.00000 0.00000 79 2S -0.00246 0.00154 0.00004 0.00000 0.00001 80 2PX -0.00372 -0.00273 0.00004 0.00000 0.00003 81 2PY 0.00005 0.00002 -0.00026 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 -0.00134 0.00000 83 3S -0.01301 0.00233 0.00010 0.00000 0.00007 84 3PX -0.01218 -0.00559 0.00009 0.00000 0.00040 85 3PY 0.00021 0.00006 -0.00105 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 -0.00716 0.00000 87 4XX 0.00012 0.00055 0.00000 0.00000 0.00001 88 4YY 0.00025 -0.00008 0.00000 0.00000 0.00000 89 4ZZ -0.00003 -0.00010 0.00000 0.00000 0.00000 90 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00004 -0.00001 0.00000 0.00000 95 2PX 0.00017 0.00028 0.00002 0.00000 0.00000 96 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.00005 0.00019 -0.00005 0.00000 0.00000 99 3PX 0.00160 0.00098 0.00016 0.00000 -0.00001 100 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 102 4XX 0.00002 0.00002 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00002 -0.00002 0.00000 0.00000 0.00000 114 3PX -0.00006 -0.00011 0.00001 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00001 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S -0.00001 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00013 -0.00005 0.00001 0.00004 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00013 -0.00005 0.00001 0.00004 0.00000 133 15 H 1S 0.05086 0.00035 0.05042 0.00000 -0.00103 134 2S 0.03034 0.00026 0.03703 0.00000 -0.00234 135 16 H 1S -0.00263 -0.00320 -0.00298 0.00000 -0.00003 136 2S -0.00782 -0.00585 -0.01100 0.00000 -0.00048 137 17 H 1S 0.00012 -0.00011 0.00001 -0.00019 0.00000 138 2S 0.00119 -0.00042 0.00003 -0.00139 -0.00003 139 18 H 1S -0.00103 0.00045 0.00025 0.00000 0.00000 140 2S -0.00397 -0.00011 0.00140 0.00000 -0.00008 141 19 H 1S 0.00012 -0.00011 0.00001 -0.00019 0.00000 142 2S 0.00119 -0.00042 0.00003 -0.00139 -0.00003 41 42 43 44 45 41 4YY 0.00161 42 4ZZ -0.00002 0.00091 43 4XY 0.00000 0.00000 0.00109 44 4XZ 0.00000 0.00000 0.00000 0.00023 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00039 46 4 C 1S 0.00001 0.00000 -0.00013 0.00000 0.00000 47 2S -0.00052 -0.00033 0.00190 0.00000 0.00000 48 2PX -0.00083 -0.00069 0.00256 0.00000 0.00000 49 2PY -0.00013 -0.00018 0.00006 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00064 0.00046 51 3S -0.00160 -0.00047 0.00067 0.00000 0.00000 52 3PX -0.00128 -0.00040 0.00010 0.00000 0.00000 53 3PY -0.00003 -0.00005 -0.00021 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00030 0.00024 55 4XX -0.00015 -0.00003 -0.00012 0.00000 0.00000 56 4YY 0.00004 0.00001 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 58 4XY 0.00001 -0.00005 0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00008 60 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 5 O 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 0.00001 0.00000 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00021 0.00002 -0.00001 0.00000 0.00000 67 3PX 0.00009 0.00002 0.00000 0.00000 0.00000 68 3PY 0.00029 0.00000 0.00011 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00004 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00002 0.00000 0.00001 0.00000 0.00000 78 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 83 3S -0.00001 0.00002 0.00000 0.00000 0.00000 84 3PX -0.00007 0.00003 0.00001 0.00000 0.00000 85 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00689 -0.00069 0.00012 0.00000 0.00000 134 2S 0.00479 -0.00052 0.00002 0.00000 0.00000 135 16 H 1S 0.00012 0.00000 0.00008 0.00000 0.00000 136 2S 0.00097 0.00006 0.00017 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00007 0.00000 -0.00001 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05108 47 2S -0.01708 0.38838 48 2PX 0.00000 0.00000 0.45078 49 2PY 0.00000 0.00000 0.00000 0.37646 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.28772 51 3S -0.01911 0.16533 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.03852 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00169 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.07513 55 4XX -0.00120 -0.00290 0.00000 0.00000 0.00000 56 4YY -0.00110 -0.00491 0.00000 0.00000 0.00000 57 4ZZ -0.00072 -0.01542 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 O 1S 0.00000 -0.00013 0.00000 -0.00146 0.00000 62 2S -0.00007 0.00198 0.00004 0.02277 0.00000 63 2PX 0.00000 -0.00007 0.00217 -0.00004 0.00000 64 2PY -0.00087 0.03052 0.00020 0.08731 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.01225 66 3S -0.00008 -0.01103 0.00009 0.02988 0.00000 67 3PX 0.00003 -0.00026 0.00424 -0.00016 0.00000 68 3PY -0.00601 0.05064 0.00011 0.06008 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.02660 70 4XX 0.00000 -0.00048 0.00000 -0.00114 0.00000 71 4YY -0.00054 0.00567 -0.00002 0.00391 0.00000 72 4ZZ 0.00000 -0.00053 0.00000 -0.00098 0.00000 73 4XY 0.00001 -0.00005 0.00277 -0.00019 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00277 76 6 H 1S 0.00000 -0.00041 -0.00024 -0.00192 0.00000 77 2S 0.00003 -0.00038 -0.00275 -0.00625 0.00000 78 7 O 1S 0.00000 -0.00015 -0.00116 -0.00047 0.00000 79 2S -0.00008 0.00248 0.01775 0.00658 0.00000 80 2PX -0.00064 0.02050 0.03629 0.02394 0.00000 81 2PY -0.00038 0.01301 0.03179 0.00242 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.01573 83 3S 0.00011 -0.01751 0.01928 0.00802 0.00000 84 3PX -0.00341 0.02768 0.01509 0.02041 0.00000 85 3PY -0.00291 0.02452 0.02902 -0.00414 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.03402 87 4XX -0.00016 0.00198 -0.00248 0.00185 0.00000 88 4YY -0.00007 0.00137 0.00334 -0.00020 0.00000 89 4ZZ 0.00001 -0.00051 -0.00076 -0.00038 0.00000 90 4XY -0.00037 0.00264 0.00299 0.00023 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00173 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00002 -0.00023 0.00000 0.00000 95 2PX 0.00000 -0.00029 -0.00151 -0.00004 0.00000 96 2PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 98 3S 0.00002 0.00002 -0.00225 0.00005 0.00000 99 3PX 0.00007 -0.00065 -0.00334 -0.00019 0.00000 100 3PY 0.00000 -0.00008 0.00014 0.00040 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00073 102 4XX 0.00000 0.00000 0.00005 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00002 -0.00001 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00005 0.00014 0.00000 0.00000 114 3PX 0.00000 0.00011 0.00024 0.00001 0.00000 115 3PY 0.00000 0.00002 0.00009 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 130 2S 0.00001 -0.00023 -0.00021 0.00001 -0.00034 131 14 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 132 2S 0.00001 -0.00023 -0.00021 0.00001 -0.00034 133 15 H 1S 0.00000 -0.00028 -0.00041 -0.00025 0.00000 134 2S 0.00023 -0.00441 -0.00305 -0.00415 0.00000 135 16 H 1S 0.00000 -0.00001 -0.00004 0.00000 0.00000 136 2S 0.00003 -0.00083 -0.00143 -0.00005 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.15252 52 3PX 0.00000 0.03946 53 3PY 0.00000 0.00000 0.03389 54 3PZ 0.00000 0.00000 0.00000 0.06067 55 4XX -0.00097 0.00000 0.00000 0.00000 0.00367 56 4YY -0.00506 0.00000 0.00000 0.00000 -0.00112 57 4ZZ -0.00485 0.00000 0.00000 0.00000 0.00018 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 O 1S 0.00039 0.00002 0.00124 0.00000 0.00000 62 2S -0.00818 -0.00023 -0.02137 0.00000 -0.00049 63 2PX 0.00005 0.01147 0.00013 0.00000 0.00000 64 2PY 0.00949 0.00028 -0.00111 0.00000 -0.00149 65 2PZ 0.00000 0.00000 0.00000 0.01169 0.00000 66 3S -0.02995 -0.00045 -0.03917 0.00000 -0.00360 67 3PX 0.00004 0.02423 0.00019 0.00000 0.00000 68 3PY 0.01510 0.00045 -0.00183 0.00000 -0.00638 69 3PZ 0.00000 0.00000 0.00000 0.02424 0.00000 70 4XX -0.00120 0.00002 -0.00076 0.00000 0.00007 71 4YY 0.00299 -0.00001 0.00001 0.00000 -0.00011 72 4ZZ -0.00027 -0.00002 0.00084 0.00000 0.00002 73 4XY 0.00000 0.00107 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00103 0.00000 76 6 H 1S -0.00285 0.00222 -0.00558 0.00000 0.00004 77 2S 0.00080 0.00019 -0.00267 0.00000 0.00039 78 7 O 1S 0.00120 0.00138 0.00022 0.00000 -0.00010 79 2S -0.01881 -0.01852 -0.00522 0.00000 0.00145 80 2PX 0.00815 0.00015 0.00263 0.00000 -0.00050 81 2PY 0.00607 0.00300 0.00583 0.00000 0.00665 82 2PZ 0.00000 0.00000 0.00000 0.01380 0.00000 83 3S -0.06534 -0.03974 -0.01069 0.00000 0.00208 84 3PX 0.01271 -0.00003 0.00297 0.00000 -0.00045 85 3PY 0.01388 0.00223 0.01792 0.00000 0.00742 86 3PZ 0.00000 0.00000 0.00000 0.02919 0.00000 87 4XX 0.00168 -0.00084 0.00115 0.00000 -0.00011 88 4YY 0.00123 0.00176 -0.00071 0.00000 0.00040 89 4ZZ -0.00021 0.00043 0.00059 0.00000 -0.00011 90 4XY 0.00049 0.00001 -0.00003 0.00000 -0.00005 91 4XZ 0.00000 0.00000 0.00000 0.00063 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00053 0.00000 93 8 C 1S -0.00002 0.00023 0.00000 0.00000 0.00000 94 2S 0.00039 -0.00168 0.00004 0.00000 0.00001 95 2PX -0.00230 -0.00083 -0.00036 0.00000 0.00021 96 2PY -0.00010 0.00011 -0.00051 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00085 0.00000 98 3S 0.00408 -0.00214 0.00023 0.00000 -0.00003 99 3PX -0.00261 0.00431 -0.00026 0.00000 0.00070 100 3PY -0.00040 0.00040 -0.00080 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00189 0.00000 102 4XX -0.00021 -0.00004 -0.00008 0.00000 0.00003 103 4YY 0.00001 -0.00003 0.00001 0.00000 0.00000 104 4ZZ 0.00001 0.00004 0.00001 0.00000 0.00000 105 4XY 0.00002 0.00002 -0.00003 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00003 0.00002 0.00000 0.00000 0.00000 110 2PX 0.00013 -0.00006 0.00004 0.00000 0.00000 111 2PY 0.00002 -0.00002 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00018 0.00078 -0.00012 0.00000 0.00001 114 3PX 0.00071 0.00008 0.00037 0.00000 -0.00003 115 3PY 0.00007 0.00015 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 117 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S -0.00004 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00005 0.00004 0.00003 0.00003 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S -0.00005 0.00004 0.00003 0.00003 0.00000 129 13 H 1S -0.00011 -0.00002 -0.00012 -0.00033 0.00000 130 2S -0.00101 -0.00010 -0.00042 -0.00093 -0.00011 131 14 H 1S -0.00011 -0.00002 -0.00012 -0.00033 0.00000 132 2S -0.00101 -0.00010 -0.00042 -0.00093 -0.00011 133 15 H 1S -0.00402 -0.00361 0.00091 0.00000 -0.00003 134 2S -0.01291 -0.00703 0.00252 0.00000 -0.00059 135 16 H 1S -0.00070 -0.00098 0.00027 0.00000 0.00000 136 2S -0.00389 -0.00248 0.00072 0.00000 -0.00005 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00007 -0.00006 -0.00001 -0.00003 0.00000 139 18 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 140 2S 0.00007 0.00014 0.00002 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00007 -0.00006 -0.00001 -0.00003 0.00000 56 57 58 59 60 56 4YY 0.00471 57 4ZZ -0.00010 0.00175 58 4XY 0.00000 0.00000 0.00471 59 4XZ 0.00000 0.00000 0.00000 0.00239 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00294 61 5 O 1S -0.00041 0.00000 0.00000 0.00000 0.00000 62 2S 0.00653 -0.00028 -0.00004 0.00000 0.00000 63 2PX 0.00002 0.00000 0.00441 0.00000 0.00000 64 2PY 0.00882 -0.00079 0.00009 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00540 66 3S 0.01131 -0.00123 -0.00006 0.00000 0.00000 67 3PX 0.00001 0.00000 0.00475 0.00000 0.00000 68 3PY 0.00723 -0.00283 0.00004 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00700 70 4XX -0.00011 0.00001 -0.00001 0.00000 0.00000 71 4YY 0.00019 -0.00017 0.00000 0.00000 0.00000 72 4ZZ -0.00012 0.00003 0.00000 0.00000 0.00000 73 4XY -0.00001 0.00000 0.00014 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00042 76 6 H 1S -0.00009 0.00001 0.00039 0.00000 0.00000 77 2S -0.00082 0.00022 0.00033 0.00000 0.00000 78 7 O 1S 0.00000 0.00000 -0.00034 0.00000 0.00000 79 2S 0.00015 -0.00032 0.00444 0.00000 0.00000 80 2PX 0.00074 -0.00062 0.00625 0.00000 0.00000 81 2PY -0.00073 -0.00024 0.00015 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00404 0.00191 83 3S 0.00158 -0.00127 0.00424 0.00000 0.00000 84 3PX 0.00100 -0.00188 0.00124 0.00000 0.00000 85 3PY -0.00295 -0.00091 -0.00005 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00484 0.00232 87 4XX -0.00003 -0.00001 -0.00017 0.00000 0.00000 88 4YY -0.00009 -0.00003 -0.00003 0.00000 0.00000 89 4ZZ 0.00006 0.00004 -0.00007 0.00000 0.00000 90 4XY 0.00001 -0.00011 0.00011 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00008 0.00008 92 4YZ 0.00000 0.00000 0.00000 0.00032 0.00004 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX -0.00002 0.00001 -0.00002 0.00000 0.00000 96 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.00011 0.00007 -0.00002 0.00000 0.00000 99 3PX -0.00037 0.00009 -0.00007 0.00000 0.00000 100 3PY 0.00001 0.00000 -0.00004 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00006 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00007 0.00000 -0.00002 -0.00005 0.00001 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00007 0.00000 -0.00002 -0.00005 0.00001 133 15 H 1S 0.00012 0.00000 0.00007 0.00000 0.00000 134 2S 0.00120 -0.00001 0.00014 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00006 0.00000 0.00002 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 O 1S 2.07367 62 2S -0.04165 0.50971 63 2PX 0.00000 0.00000 0.68241 64 2PY 0.00000 0.00000 0.00000 0.59258 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.77145 66 3S -0.03777 0.43599 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.20237 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.16157 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.26823 70 4XX -0.00063 0.00213 0.00000 0.00000 0.00000 71 4YY -0.00058 0.00066 0.00000 0.00000 0.00000 72 4ZZ -0.00044 -0.00458 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 H 1S -0.00117 0.01902 0.07542 0.01189 0.00000 77 2S 0.00075 -0.01149 0.01345 0.00267 0.00000 78 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 81 2PY 0.00000 -0.00001 -0.00002 -0.00007 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 83 3S -0.00002 0.00037 -0.00094 -0.00073 0.00000 84 3PX -0.00001 0.00007 -0.00017 -0.00059 0.00000 85 3PY 0.00002 -0.00040 -0.00202 -0.00420 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00099 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 96 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 -0.00009 -0.00040 -0.00014 0.00000 99 3PX 0.00001 -0.00026 0.00115 0.00004 0.00000 100 3PY 0.00001 -0.00008 0.00049 0.00013 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00013 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00006 -0.00010 0.00004 0.00021 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00006 -0.00010 0.00004 0.00021 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00005 0.00000 0.00016 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00002 0.00030 0.00056 -0.00003 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.66997 67 3PX 0.00000 0.24055 68 3PY 0.00000 0.00000 0.18213 69 3PZ 0.00000 0.00000 0.00000 0.37281 70 4XX -0.00019 0.00000 0.00000 0.00000 0.00364 71 4YY -0.00041 0.00000 0.00000 0.00000 -0.00029 72 4ZZ -0.00482 0.00000 0.00000 0.00000 -0.00021 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 H 1S 0.02447 0.08927 0.00801 0.00000 0.01204 77 2S -0.03134 0.02481 0.00280 0.00000 0.00361 78 7 O 1S -0.00001 0.00001 0.00000 0.00000 0.00000 79 2S 0.00032 -0.00018 -0.00008 0.00000 0.00000 80 2PX 0.00029 -0.00013 -0.00039 0.00000 0.00000 81 2PY -0.00162 -0.00134 -0.00494 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 -0.00105 0.00000 83 3S 0.00465 -0.00447 -0.00297 0.00000 -0.00012 84 3PX 0.00148 -0.00008 -0.00170 0.00000 -0.00005 85 3PY -0.00696 -0.00721 -0.01849 0.00000 -0.00015 86 3PZ 0.00000 0.00000 0.00000 -0.00755 0.00000 87 4XX 0.00000 0.00009 0.00004 0.00000 0.00000 88 4YY -0.00018 0.00000 -0.00005 0.00000 0.00000 89 4ZZ 0.00004 0.00004 0.00010 0.00000 0.00000 90 4XY 0.00003 0.00003 0.00016 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00004 -0.00030 -0.00009 0.00000 0.00000 95 2PX -0.00042 -0.00029 -0.00035 0.00000 0.00000 96 2PY -0.00001 -0.00072 0.00014 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 98 3S -0.00015 -0.00249 -0.00069 0.00000 -0.00006 99 3PX -0.00313 0.00360 0.00045 0.00000 0.00024 100 3PY -0.00077 0.00110 0.00057 0.00000 0.00009 101 3PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 102 4XX -0.00003 0.00001 -0.00007 0.00000 0.00000 103 4YY 0.00001 0.00002 0.00001 0.00000 0.00000 104 4ZZ 0.00000 -0.00002 0.00001 0.00000 0.00000 105 4XY 0.00000 0.00002 -0.00001 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -0.00002 0.00010 0.00001 0.00000 0.00000 114 3PX 0.00001 0.00013 0.00007 0.00000 0.00000 115 3PY -0.00001 0.00015 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 -0.00022 0.00004 0.00005 0.00000 130 2S 0.00058 -0.00081 0.00041 0.00143 -0.00002 131 14 H 1S 0.00000 -0.00022 0.00004 0.00005 0.00000 132 2S 0.00058 -0.00081 0.00041 0.00143 -0.00002 133 15 H 1S 0.00002 0.00001 0.00004 0.00000 0.00000 134 2S 0.00079 0.00003 0.00138 0.00000 -0.00001 135 16 H 1S -0.00006 -0.00012 0.00003 0.00000 0.00000 136 2S 0.00229 0.00293 -0.00008 0.00000 -0.00005 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00123 72 4ZZ -0.00002 0.00068 73 4XY 0.00000 0.00000 0.00224 74 4XZ 0.00000 0.00000 0.00000 0.00126 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00120 76 6 H 1S -0.00154 -0.00096 0.00063 0.00000 0.00000 77 2S -0.00102 -0.00032 0.00004 0.00000 0.00000 78 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 81 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.00001 0.00006 -0.00008 0.00000 0.00000 84 3PX 0.00002 0.00001 0.00002 0.00000 0.00000 85 3PY 0.00032 0.00009 -0.00012 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00001 -0.00003 0.00000 0.00000 99 3PX -0.00001 -0.00003 0.00002 0.00000 0.00000 100 3PY -0.00001 -0.00001 0.00003 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00001 0.00000 0.00000 0.00003 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00001 0.00000 0.00000 0.00003 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00006 -0.00001 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.18450 77 2S 0.03670 0.02899 78 7 O 1S 0.00000 0.00001 2.07562 79 2S 0.00000 -0.00012 -0.04188 0.50457 80 2PX 0.00000 -0.00003 0.00000 0.00000 0.55930 81 2PY -0.00001 -0.00048 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S -0.00052 -0.00156 -0.04144 0.46524 0.00000 84 3PX -0.00004 -0.00010 0.00000 0.00000 0.13532 85 3PY -0.00108 -0.00268 0.00000 0.00000 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00007 -0.00066 0.00300 0.00000 88 4YY 0.00000 -0.00007 -0.00037 -0.00720 0.00000 89 4ZZ 0.00000 0.00002 -0.00041 -0.00562 0.00000 90 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 -0.00002 0.00000 0.00000 -0.00011 94 2S -0.00001 0.00030 -0.00001 0.00012 0.00782 95 2PX 0.00003 0.00095 -0.00046 0.00979 0.03526 96 2PY -0.00002 0.00168 -0.00007 0.00145 0.00821 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.00048 0.00065 0.00099 -0.01545 0.00336 99 3PX 0.00194 0.00356 0.00026 -0.00313 0.00805 100 3PY 0.00161 0.00505 0.00004 -0.00070 0.00275 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 -0.00005 -0.00006 0.00194 0.00410 103 4YY 0.00000 0.00001 0.00000 -0.00006 -0.00037 104 4ZZ 0.00000 0.00004 0.00000 -0.00010 -0.00035 105 4XY 0.00000 -0.00003 -0.00005 0.00122 0.00254 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 -0.00001 0.00000 -0.00002 -0.00003 110 2PX 0.00000 -0.00002 0.00000 -0.00009 -0.00021 111 2PY 0.00000 -0.00003 0.00000 0.00000 -0.00001 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00001 0.00006 0.00004 -0.00064 -0.00065 114 3PX 0.00001 -0.00007 0.00006 -0.00105 -0.00285 115 3PY 0.00001 -0.00016 0.00000 -0.00003 0.00007 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00001 0.00002 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00002 0.00000 0.00006 0.00011 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00002 0.00000 0.00001 -0.00018 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00002 0.00000 0.00001 -0.00018 129 13 H 1S -0.00001 0.00073 0.00000 -0.00002 -0.00009 130 2S -0.00001 0.00168 -0.00001 0.00023 -0.00154 131 14 H 1S -0.00001 0.00073 0.00000 -0.00002 -0.00009 132 2S -0.00001 0.00168 -0.00001 0.00023 -0.00154 133 15 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00001 134 2S 0.00000 -0.00013 0.00000 0.00001 -0.00020 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00002 -0.00016 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PY 0.73548 82 2PZ 0.00000 0.74707 83 3S 0.00000 0.00000 0.79393 84 3PX 0.00000 0.00000 0.00000 0.13263 85 3PY 0.22993 0.00000 0.00000 0.00000 0.29064 86 3PZ 0.00000 0.25283 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 0.00293 0.00000 0.00000 88 4YY 0.00000 0.00000 -0.01588 0.00000 0.00000 89 4ZZ 0.00000 0.00000 -0.00721 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S -0.00003 0.00000 0.00072 -0.00138 -0.00062 94 2S 0.00213 0.00000 -0.01019 0.01344 0.00601 95 2PX 0.01056 0.00000 0.01990 0.03377 0.01784 96 2PY -0.00023 0.00000 0.00243 0.01065 -0.00687 97 2PZ 0.00000 -0.00018 0.00000 0.00000 0.00000 98 3S 0.00208 0.00000 -0.05762 0.00166 0.00458 99 3PX 0.00563 0.00000 -0.01569 0.00610 0.00855 100 3PY -0.00176 0.00000 -0.00040 0.00362 -0.00946 101 3PZ 0.00000 0.00303 0.00000 0.00000 0.00000 102 4XX 0.00271 0.00000 0.00448 0.00474 0.00438 103 4YY 0.00003 0.00000 -0.00022 -0.00118 -0.00054 104 4ZZ -0.00009 0.00000 -0.00097 -0.00202 -0.00083 105 4XY -0.00005 0.00000 0.00175 0.00115 0.00032 106 4XZ 0.00000 0.00132 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00030 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00002 0.00003 0.00001 109 2S -0.00001 0.00000 -0.00076 -0.00075 -0.00032 110 2PX -0.00002 0.00000 -0.00416 -0.00436 -0.00025 111 2PY 0.00000 0.00000 0.00012 0.00025 0.00025 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -0.00046 0.00000 -0.00506 -0.00183 -0.00183 114 3PX 0.00052 0.00000 -0.00970 -0.00874 0.00185 115 3PY 0.00029 0.00000 0.00034 0.00086 0.00187 116 3PZ 0.00000 -0.00063 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00031 0.00053 -0.00005 118 4YY 0.00000 0.00000 -0.00003 -0.00009 0.00000 119 4ZZ 0.00000 0.00000 -0.00003 -0.00007 0.00001 120 4XY 0.00000 0.00000 -0.00006 -0.00003 0.00002 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00002 0.00005 0.00000 124 2S 0.00000 0.00000 0.00109 0.00117 0.00002 125 11 H 1S 0.00000 0.00000 -0.00015 -0.00023 0.00004 126 2S 0.00012 0.00015 -0.00054 -0.00121 0.00093 127 12 H 1S 0.00000 0.00000 -0.00015 -0.00023 0.00004 128 2S 0.00012 0.00015 -0.00054 -0.00121 0.00093 129 13 H 1S -0.00008 -0.00007 -0.00102 -0.00164 -0.00212 130 2S -0.00206 -0.00184 0.00143 -0.00449 -0.00803 131 14 H 1S -0.00008 -0.00007 -0.00102 -0.00164 -0.00212 132 2S -0.00206 -0.00184 0.00143 -0.00449 -0.00803 133 15 H 1S 0.00000 0.00000 -0.00030 -0.00035 -0.00002 134 2S 0.00035 0.00000 -0.00059 -0.00084 0.00186 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00001 0.00006 0.00004 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3PZ 0.34279 87 4XX 0.00000 0.00140 88 4YY 0.00000 -0.00022 0.00275 89 4ZZ 0.00000 0.00004 -0.00008 0.00063 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00149 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 -0.00012 -0.00001 0.00000 -0.00006 94 2S 0.00000 0.00208 0.00030 -0.00013 0.00084 95 2PX 0.00000 -0.00138 0.00145 -0.00026 0.00220 96 2PY 0.00000 0.00134 0.00000 -0.00011 0.00010 97 2PZ -0.00387 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00240 0.00082 -0.00002 0.00030 99 3PX 0.00000 -0.00089 0.00226 -0.00002 0.00020 100 3PY 0.00000 0.00075 -0.00013 -0.00015 0.00030 101 3PZ 0.00523 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 -0.00017 0.00022 -0.00007 0.00014 103 4YY 0.00000 0.00006 -0.00002 0.00001 0.00000 104 4ZZ 0.00000 -0.00001 -0.00001 0.00001 -0.00001 105 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 106 4XZ 0.00253 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00066 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00002 0.00000 0.00000 0.00001 110 2PX 0.00000 0.00020 0.00000 0.00000 0.00006 111 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 112 2PZ -0.00015 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00015 -0.00003 0.00005 114 3PX 0.00000 0.00078 -0.00010 0.00007 0.00015 115 3PY 0.00000 0.00006 0.00000 -0.00003 -0.00002 116 3PZ -0.00283 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 121 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 122 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 -0.00003 -0.00001 0.00000 0.00000 125 11 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 126 2S 0.00085 -0.00003 0.00001 0.00002 0.00000 127 12 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 128 2S 0.00085 -0.00003 0.00001 0.00002 0.00000 129 13 H 1S -0.00187 0.00001 0.00000 0.00000 0.00004 130 2S -0.00778 -0.00003 -0.00023 0.00011 0.00004 131 14 H 1S -0.00187 0.00001 0.00000 0.00000 0.00004 132 2S -0.00778 -0.00003 -0.00023 0.00011 0.00004 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00005 0.00001 0.00002 0.00002 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4XZ 0.00058 92 4YZ 0.00000 0.00166 93 8 C 1S 0.00000 0.00000 2.05128 94 2S 0.00000 0.00000 -0.01354 0.32897 95 2PX 0.00000 0.00000 0.00000 0.00000 0.28050 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00124 0.00024 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 -0.03242 0.23630 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.05986 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00056 0.00018 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 -0.00104 -0.00680 0.00000 103 4YY 0.00000 0.00000 -0.00134 -0.00169 0.00000 104 4ZZ 0.00000 0.00000 -0.00151 0.00137 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ -0.00007 0.00010 0.00000 0.00000 0.00000 107 4YZ -0.00008 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 -0.00019 -0.00049 109 2S 0.00000 0.00000 -0.00019 0.00504 0.00927 110 2PX 0.00000 0.00000 -0.00070 0.01463 0.00712 111 2PY 0.00000 0.00000 -0.00082 0.01768 0.02773 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 -0.00006 0.00352 0.00535 114 3PX 0.00000 0.00000 -0.00088 0.01116 -0.00082 115 3PY 0.00000 0.00000 -0.00112 0.01460 0.01199 116 3PZ 0.00001 0.00003 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 -0.00001 0.00007 -0.00009 118 4YY 0.00000 0.00000 -0.00005 0.00106 0.00079 119 4ZZ 0.00000 0.00000 0.00000 -0.00028 -0.00039 120 4XY 0.00000 0.00000 -0.00010 0.00179 0.00072 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 -0.00024 -0.00007 124 2S 0.00000 0.00000 0.00024 -0.00397 -0.00211 125 11 H 1S 0.00000 0.00000 0.00000 -0.00013 -0.00016 126 2S -0.00001 0.00000 0.00010 -0.00192 -0.00129 127 12 H 1S 0.00000 0.00000 0.00000 -0.00013 -0.00016 128 2S -0.00001 0.00000 0.00010 -0.00192 -0.00129 129 13 H 1S 0.00006 0.00001 -0.00182 0.03001 0.00040 130 2S 0.00018 -0.00002 -0.00041 0.00811 0.00006 131 14 H 1S 0.00006 0.00001 -0.00182 0.03001 0.00040 132 2S 0.00018 -0.00002 -0.00041 0.00811 0.00006 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2PY 0.42154 97 2PZ 0.00000 0.45377 98 3S 0.00000 0.00000 0.28745 99 3PX 0.00000 0.00000 0.00000 0.05231 100 3PY 0.11313 0.00000 0.00000 0.00000 0.10093 101 3PZ 0.00000 0.10439 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 -0.00868 0.00000 0.00000 103 4YY 0.00000 0.00000 -0.00009 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00376 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.00081 0.00000 0.00022 -0.00041 -0.00107 109 2S 0.01624 0.00000 0.00186 0.00661 0.01437 110 2PX 0.03053 0.00000 0.01960 -0.00061 0.01929 111 2PY 0.02294 0.00000 0.01719 0.02051 0.00425 112 2PZ 0.00000 0.00045 0.00000 0.00000 0.00000 113 3S 0.01170 0.00000 -0.01018 -0.00114 0.00576 114 3PX 0.01185 0.00000 0.01671 -0.00189 0.00997 115 3PY 0.00347 0.00000 0.01262 0.01230 -0.00316 116 3PZ 0.00000 -0.00237 0.00000 0.00000 0.00000 117 4XX 0.00065 0.00000 -0.00043 0.00031 0.00041 118 4YY -0.00029 0.00000 0.00179 0.00039 -0.00027 119 4ZZ -0.00050 0.00000 -0.00084 -0.00115 -0.00099 120 4XY 0.00150 0.00000 0.00098 -0.00001 0.00013 121 4XZ 0.00000 0.00041 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00092 0.00000 0.00000 0.00000 123 10 H 1S -0.00015 0.00000 -0.00441 0.00170 -0.00144 124 2S -0.00156 0.00000 -0.01376 0.00109 -0.00340 125 11 H 1S -0.00029 -0.00011 -0.00154 -0.00202 -0.00240 126 2S -0.00409 -0.00154 -0.00371 -0.00379 -0.00768 127 12 H 1S -0.00029 -0.00011 -0.00154 -0.00202 -0.00240 128 2S -0.00409 -0.00154 -0.00371 -0.00379 -0.00768 129 13 H 1S 0.03017 0.07052 0.04242 -0.00042 0.02138 130 2S 0.01489 0.04084 0.01602 -0.00041 0.01551 131 14 H 1S 0.03017 0.07052 0.04242 -0.00042 0.02138 132 2S 0.01489 0.04084 0.01602 -0.00041 0.01551 133 15 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 134 2S -0.00001 0.00000 -0.00002 0.00008 -0.00010 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3PZ 0.07598 102 4XX 0.00000 0.00377 103 4YY 0.00000 -0.00029 0.00080 104 4ZZ 0.00000 -0.00050 0.00013 0.00136 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00144 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 -0.00001 -0.00004 0.00000 -0.00009 109 2S 0.00000 0.00026 0.00071 -0.00027 0.00150 110 2PX 0.00000 -0.00102 0.00156 -0.00014 0.00068 111 2PY 0.00000 0.00096 -0.00092 -0.00044 0.00101 112 2PZ 0.00159 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00094 0.00090 -0.00088 0.00073 114 3PX 0.00000 -0.00150 0.00139 0.00002 -0.00001 115 3PY 0.00000 0.00146 -0.00096 -0.00090 0.00007 116 3PZ -0.00177 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00007 -0.00013 -0.00002 -0.00003 118 4YY 0.00000 -0.00013 0.00001 0.00002 0.00003 119 4ZZ 0.00000 -0.00002 0.00003 0.00001 -0.00001 120 4XY 0.00000 -0.00008 0.00003 -0.00001 0.00004 121 4XZ 0.00022 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00042 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00017 -0.00002 0.00000 0.00001 124 2S 0.00000 0.00098 -0.00032 -0.00006 -0.00007 125 11 H 1S -0.00031 -0.00001 0.00005 0.00000 0.00001 126 2S -0.00178 -0.00024 0.00031 0.00016 -0.00002 127 12 H 1S -0.00031 -0.00001 0.00005 0.00000 0.00001 128 2S -0.00178 -0.00024 0.00031 0.00016 -0.00002 129 13 H 1S 0.03915 -0.00130 0.00010 0.00289 0.00000 130 2S 0.03393 -0.00249 0.00052 0.00218 0.00000 131 14 H 1S 0.03915 -0.00130 0.00010 0.00289 0.00000 132 2S 0.03393 -0.00249 0.00052 0.00218 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4XZ 0.00080 107 4YZ 0.00000 0.00239 108 9 C 1S 0.00000 0.00000 2.05046 109 2S 0.00000 0.00000 -0.01155 0.29990 110 2PX 0.00000 0.00000 0.00000 0.00000 0.39687 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00057 0.00113 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 -0.03285 0.22376 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.09567 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00045 0.00076 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 -0.00141 -0.00120 0.00000 118 4YY 0.00000 0.00000 -0.00137 -0.00204 0.00000 119 4ZZ 0.00000 0.00000 -0.00153 0.00088 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00001 -0.00002 0.00000 0.00000 0.00000 122 4YZ -0.00004 -0.00015 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 -0.00173 0.02789 0.08444 124 2S 0.00000 0.00000 -0.00060 0.01039 0.04658 125 11 H 1S 0.00001 0.00006 -0.00178 0.02859 0.00148 126 2S 0.00004 0.00027 -0.00070 0.01150 0.00077 127 12 H 1S 0.00001 0.00006 -0.00178 0.02859 0.00148 128 2S 0.00004 0.00027 -0.00070 0.01150 0.00077 129 13 H 1S 0.00003 0.00434 0.00000 -0.00013 -0.00006 130 2S 0.00001 0.00095 0.00010 -0.00181 -0.00082 131 14 H 1S 0.00003 0.00434 0.00000 -0.00013 -0.00006 132 2S 0.00001 0.00095 0.00010 -0.00181 -0.00082 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PY 0.38485 112 2PZ 0.00000 0.42298 113 3S 0.00000 0.00000 0.27838 114 3PX 0.00000 0.00000 0.00000 0.07521 115 3PY 0.09227 0.00000 0.00000 0.00000 0.07102 116 3PZ 0.00000 0.12046 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 -0.00061 0.00000 0.00000 118 4YY 0.00000 0.00000 -0.00138 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00256 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.01372 0.00000 0.03920 0.05390 0.01043 124 2S 0.00722 0.00000 0.01784 0.04537 0.00868 125 11 H 1S 0.03074 0.06605 0.04194 0.00135 0.01880 126 2S 0.01656 0.03548 0.02214 0.00122 0.01585 127 12 H 1S 0.03074 0.06605 0.04194 0.00135 0.01880 128 2S 0.01656 0.03548 0.02214 0.00122 0.01585 129 13 H 1S -0.00031 -0.00014 -0.00120 -0.00002 -0.00224 130 2S -0.00419 -0.00227 -0.00328 -0.00018 -0.00734 131 14 H 1S -0.00031 -0.00014 -0.00120 -0.00002 -0.00224 132 2S -0.00419 -0.00227 -0.00328 -0.00018 -0.00734 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 3PZ 0.10778 117 4XX 0.00000 0.00117 118 4YY 0.00000 0.00002 0.00040 119 4ZZ 0.00000 -0.00024 0.00002 0.00130 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00111 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00455 -0.00047 -0.00084 0.00220 124 2S 0.00000 0.00360 -0.00074 -0.00201 0.00038 125 11 H 1S 0.04647 -0.00078 -0.00028 0.00294 0.00009 126 2S 0.03888 -0.00169 -0.00019 0.00245 0.00001 127 12 H 1S 0.04647 -0.00078 -0.00028 0.00294 0.00009 128 2S 0.03888 -0.00169 -0.00019 0.00245 0.00001 129 13 H 1S -0.00137 -0.00001 0.00003 0.00000 0.00001 130 2S -0.00491 -0.00014 0.00011 0.00016 -0.00004 131 14 H 1S -0.00137 -0.00001 0.00003 0.00000 0.00001 132 2S -0.00491 -0.00014 0.00011 0.00016 -0.00004 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 4XZ 0.00017 122 4YZ 0.00000 0.00148 123 10 H 1S 0.00000 0.00000 0.20823 124 2S 0.00000 0.00000 0.09114 0.10210 125 11 H 1S 0.00017 0.00332 -0.00036 -0.00493 0.20877 126 2S 0.00003 0.00063 -0.00488 -0.01116 0.09072 127 12 H 1S 0.00017 0.00332 -0.00036 -0.00493 -0.00041 128 2S 0.00003 0.00063 -0.00488 -0.01116 -0.00537 129 13 H 1S 0.00001 0.00005 -0.00001 -0.00021 0.00000 130 2S 0.00002 0.00026 -0.00028 -0.00026 0.00037 131 14 H 1S 0.00001 0.00005 -0.00001 -0.00021 -0.00001 132 2S 0.00002 0.00026 -0.00028 -0.00026 -0.00083 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2S 0.10192 127 12 H 1S -0.00537 0.20877 128 2S -0.01320 0.09072 0.10192 129 13 H 1S 0.00033 -0.00001 -0.00061 0.21573 130 2S 0.00345 -0.00083 -0.00371 0.09699 0.12237 131 14 H 1S -0.00061 0.00000 0.00033 -0.00056 -0.00869 132 2S -0.00371 0.00037 0.00345 -0.00869 -0.02496 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00000 0.00001 0.00000 0.00001 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 14 H 1S 0.21573 132 2S 0.09699 0.12237 133 15 H 1S 0.00000 0.00000 0.21021 134 2S 0.00000 0.00001 0.08597 0.09582 135 16 H 1S 0.00000 0.00000 0.00000 0.00034 0.21358 136 2S 0.00000 0.00000 0.00036 0.00329 0.08983 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 138 2S 0.00000 0.00000 0.00001 0.00006 -0.00028 139 18 H 1S 0.00000 0.00000 0.00000 0.00038 0.00000 140 2S 0.00000 0.00000 0.00042 0.00309 0.00032 141 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 142 2S 0.00000 0.00000 0.00001 0.00006 -0.00028 136 137 138 139 140 136 2S 0.10484 137 17 H 1S -0.00026 0.20651 138 2S -0.00063 0.08904 0.09878 139 18 H 1S 0.00029 -0.00038 -0.00501 0.20983 140 2S 0.00295 -0.00497 -0.01147 0.09087 0.10149 141 19 H 1S -0.00026 -0.00027 -0.00496 -0.00038 -0.00497 142 2S -0.00063 -0.00496 -0.01281 -0.00501 -0.01147 141 142 141 19 H 1S 0.20651 142 2S 0.08904 0.09878 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.67758 3 2PX 0.69649 4 2PY 0.73513 5 2PZ 0.72663 6 3S 0.66462 7 3PX 0.27574 8 3PY 0.34503 9 3PZ 0.37826 10 4XX -0.00158 11 4YY 0.00749 12 4ZZ 0.00490 13 4XY 0.00592 14 4XZ 0.00779 15 4YZ 0.00351 16 2 C 1S 1.99199 17 2S 0.73614 18 2PX 0.78409 19 2PY 0.78371 20 2PZ 0.42869 21 3S 0.55034 22 3PX 0.18797 23 3PY 0.24340 24 3PZ 0.30352 25 4XX 0.00262 26 4YY 0.01323 27 4ZZ -0.02491 28 4XY 0.00984 29 4XZ 0.00880 30 4YZ 0.00132 31 3 C 1S 1.99176 32 2S 0.70440 33 2PX 0.72827 34 2PY 0.75992 35 2PZ 0.63158 36 3S 0.52364 37 3PX 0.13628 38 3PY 0.23960 39 3PZ 0.45754 40 4XX 0.00244 41 4YY 0.01331 42 4ZZ -0.02414 43 4XY 0.01099 44 4XZ 0.00235 45 4YZ 0.00246 46 4 C 1S 1.99201 47 2S 0.74970 48 2PX 0.76469 49 2PY 0.66882 50 2PZ 0.49445 51 3S 0.25763 52 3PX 0.07780 53 3PY -0.01039 54 3PZ 0.26168 55 4XX 0.00995 56 4YY 0.01786 57 4ZZ -0.02971 58 4XY 0.03674 59 4XZ 0.01634 60 4YZ 0.02125 61 5 O 1S 1.99214 62 2S 0.90510 63 2PX 0.98525 64 2PY 0.89455 65 2PZ 1.06645 66 3S 0.97664 67 3PX 0.56106 68 3PY 0.43951 69 3PZ 0.68082 70 4XX 0.01754 71 4YY 0.01039 72 4ZZ -0.01172 73 4XY 0.00667 74 4XZ 0.00142 75 4YZ 0.00546 76 6 H 1S 0.45201 77 2S 0.07472 78 7 O 1S 1.99221 79 2S 0.90076 80 2PX 0.84840 81 2PY 1.04194 82 2PZ 1.03321 83 3S 1.00269 84 3PX 0.36149 85 3PY 0.56938 86 3PZ 0.63236 87 4XX 0.01555 88 4YY -0.00966 89 4ZZ -0.01394 90 4XY 0.01209 91 4XZ 0.00535 92 4YZ 0.00461 93 8 C 1S 1.99205 94 2S 0.70238 95 2PX 0.52129 96 2PY 0.72902 97 2PZ 0.77350 98 3S 0.57336 99 3PX 0.15613 100 3PY 0.31421 101 3PZ 0.32832 102 4XX 0.00250 103 4YY -0.00056 104 4ZZ 0.00812 105 4XY 0.01217 106 4XZ 0.00595 107 4YZ 0.01625 108 9 C 1S 1.99183 109 2S 0.67796 110 2PX 0.70852 111 2PY 0.69433 112 2PZ 0.74528 113 3S 0.65369 114 3PX 0.30334 115 3PY 0.28663 116 3PZ 0.37995 117 4XX 0.00226 118 4YY -0.00298 119 4ZZ 0.00702 120 4XY 0.00876 121 4XZ 0.00126 122 4YZ 0.01112 123 10 H 1S 0.51722 124 2S 0.27625 125 11 H 1S 0.51987 126 2S 0.27537 127 12 H 1S 0.51987 128 2S 0.27537 129 13 H 1S 0.52867 130 2S 0.26590 131 14 H 1S 0.52867 132 2S 0.26590 133 15 H 1S 0.51933 134 2S 0.26429 135 16 H 1S 0.52432 136 2S 0.26063 137 17 H 1S 0.51110 138 2S 0.26563 139 18 H 1S 0.52139 140 2S 0.27604 141 19 H 1S 0.51110 142 2S 0.26563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106620 0.365074 -0.024244 0.003759 0.000215 0.000002 2 C 0.365074 4.856791 0.568314 -0.022204 -0.001074 -0.000130 3 C -0.024244 0.568314 4.990214 0.456517 -0.078576 0.005331 4 C 0.003759 -0.022204 0.456517 4.273811 0.358682 -0.019327 5 O 0.000215 -0.001074 -0.078576 0.358682 8.064223 0.241040 6 H 0.000002 -0.000130 0.005331 -0.019327 0.241040 0.286885 7 O -0.000055 0.003093 -0.057152 0.340754 -0.061798 -0.006601 8 C 0.000001 -0.000133 0.003714 -0.013306 -0.003357 0.015190 9 C 0.000000 0.000000 -0.000165 0.002908 0.000462 -0.000195 10 H 0.000000 0.000000 0.000003 -0.000054 0.000003 0.000017 11 H 0.000000 0.000000 -0.000013 0.000050 -0.000004 0.000018 12 H 0.000000 0.000000 -0.000013 0.000050 -0.000004 0.000018 13 H 0.000000 0.000017 -0.000132 -0.003909 0.001680 0.002400 14 H 0.000000 0.000017 -0.000132 -0.003909 0.001680 0.002400 15 H -0.005000 -0.032637 0.368606 -0.035540 0.002415 -0.000138 16 H -0.037875 0.369976 -0.046675 -0.009351 0.005678 -0.000177 17 H 0.364058 -0.024028 -0.000566 -0.000177 0.000003 0.000000 18 H 0.382723 -0.038301 -0.004079 0.000252 -0.000002 0.000000 19 H 0.364058 -0.024028 -0.000566 -0.000177 0.000003 0.000000 7 8 9 10 11 12 1 C -0.000055 0.000001 0.000000 0.000000 0.000000 0.000000 2 C 0.003093 -0.000133 0.000000 0.000000 0.000000 0.000000 3 C -0.057152 0.003714 -0.000165 0.000003 -0.000013 -0.000013 4 C 0.340754 -0.013306 0.002908 -0.000054 0.000050 0.000050 5 O -0.061798 -0.003357 0.000462 0.000003 -0.000004 -0.000004 6 H -0.006601 0.015190 -0.000195 0.000017 0.000018 0.000018 7 O 8.127213 0.149460 -0.038846 0.002487 -0.000237 -0.000237 8 C 0.149460 4.965367 0.374122 -0.027413 -0.032031 -0.032031 9 C -0.038846 0.374122 5.055994 0.369999 0.382029 0.382029 10 H 0.002487 -0.027413 0.369999 0.492595 -0.021330 -0.021330 11 H -0.000237 -0.032031 0.382029 -0.021330 0.492123 -0.024359 12 H -0.000237 -0.032031 0.382029 -0.021330 -0.024359 0.492123 13 H -0.030827 0.367581 -0.029672 -0.000750 0.004150 -0.005162 14 H -0.030827 0.367581 -0.029672 -0.000750 -0.005162 0.004150 15 H -0.000081 -0.000041 -0.000009 0.000000 0.000006 0.000006 16 H 0.000114 0.000005 0.000000 0.000000 0.000000 0.000000 17 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.005000 -0.037875 0.364058 0.382723 2 C 0.000017 0.000017 -0.032637 0.369976 -0.024028 -0.038301 3 C -0.000132 -0.000132 0.368606 -0.046675 -0.000566 -0.004079 4 C -0.003909 -0.003909 -0.035540 -0.009351 -0.000177 0.000252 5 O 0.001680 0.001680 0.002415 0.005678 0.000003 -0.000002 6 H 0.002400 0.002400 -0.000138 -0.000177 0.000000 0.000000 7 O -0.030827 -0.030827 -0.000081 0.000114 0.000001 -0.000001 8 C 0.367581 0.367581 -0.000041 0.000005 0.000000 0.000000 9 C -0.029672 -0.029672 -0.000009 0.000000 0.000000 0.000000 10 H -0.000750 -0.000750 0.000000 0.000000 0.000000 0.000000 11 H 0.004150 -0.005162 0.000006 0.000000 0.000000 0.000000 12 H -0.005162 0.004150 0.000006 0.000000 0.000000 0.000000 13 H 0.532077 -0.042897 0.000012 0.000000 0.000000 0.000000 14 H -0.042897 0.532077 0.000012 0.000000 0.000000 0.000000 15 H 0.000012 0.000012 0.477965 0.003997 0.000073 0.003895 16 H 0.000000 0.000000 0.003997 0.498073 -0.001182 0.003557 17 H 0.000000 0.000000 0.000073 -0.001182 0.483370 -0.021831 18 H 0.000000 0.000000 0.003895 0.003557 -0.021831 0.493052 19 H 0.000000 0.000000 0.000073 -0.001182 -0.022994 -0.021831 19 1 C 0.364058 2 C -0.024028 3 C -0.000566 4 C -0.000177 5 O 0.000003 6 H 0.000000 7 O 0.000001 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000073 16 H -0.001182 17 H -0.022994 18 H -0.021831 19 H 0.483370 Mulliken charges: 1 1 C -0.519336 2 C -0.020746 3 C -0.180387 4 C 0.671169 5 O -0.531267 6 H 0.473269 7 O -0.396461 8 C -0.134709 9 C -0.468983 10 H 0.206523 11 H 0.204761 12 H 0.204761 13 H 0.205433 14 H 0.205433 15 H 0.216385 16 H 0.215043 17 H 0.223274 18 H 0.202565 19 H 0.223274 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129777 2 C 0.194297 3 C 0.035998 4 C 0.671169 5 O -0.057998 7 O -0.396461 8 C 0.276157 9 C 0.147061 Electronic spatial extent (au): = 1540.4432 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7036 Y= 1.7268 Z= 0.0000 Tot= 1.8647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9768 YY= -39.6911 ZZ= -46.1940 XY= 2.6994 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.9772 YY= -7.7372 ZZ= -14.2400 XY= 2.6994 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4015 YYY= 10.9285 ZZZ= 0.0000 XYY= 8.1392 XXY= -1.3263 XXZ= 0.0000 XZZ= 3.6452 YZZ= 2.1556 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1230.7084 YYYY= -203.4651 ZZZZ= -60.6726 XXXY= 22.7436 XXXZ= 0.0000 YYYX= 55.8917 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -289.7016 XXZZ= -278.3562 YYZZ= -48.1012 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 10.4727 N-N= 3.718610998817D+02 E-N=-1.629314306662D+03 KE= 3.818092402025D+02 Symmetry A' KE= 3.647675977659D+02 Symmetry A" KE= 1.704164243666D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.421529 29.023351 2 O -19.413380 29.023080 3 O -10.552394 15.888072 4 O -10.436525 15.887049 5 O -10.401597 15.882057 6 O -10.377202 15.878433 7 O -10.336837 15.880745 8 O -10.334394 15.881189 9 O -1.346372 2.476227 10 O -1.267821 2.789492 11 O -1.006684 1.632340 12 O -0.960373 1.576342 13 O -0.901630 1.597219 14 O -0.832290 1.845158 15 O -0.821254 1.679478 16 O -0.768043 1.550982 17 O -0.744194 1.710497 18 O -0.695180 1.459451 19 O -0.693846 1.398630 20 O -0.629368 1.407016 21 O -0.627560 1.982577 22 O -0.605207 1.334552 23 O -0.584267 1.955961 24 O -0.567792 0.987008 25 O -0.551682 1.341206 26 O -0.550123 2.030656 27 O -0.545244 1.525318 28 O -0.533987 1.503825 29 O -0.527002 1.140019 30 O -0.516378 1.293981 31 O -0.449552 1.342708 32 V -0.252196 1.813219 33 V -0.126992 1.396180 34 V -0.110465 1.748888 35 V -0.081019 2.297711 36 V -0.050702 1.050308 37 V -0.027739 1.045166 38 V -0.021242 1.062510 39 V -0.015451 1.026419 40 V 0.012999 1.279227 41 V 0.023229 1.241491 42 V 0.029149 1.102629 43 V 0.031920 0.901087 44 V 0.034537 1.026358 45 V 0.046334 0.950244 46 V 0.047160 2.435481 47 V 0.072285 1.678316 48 V 0.107406 1.779739 49 V 0.138466 1.937816 50 V 0.180630 2.048321 51 V 0.233515 1.560502 52 V 0.310381 2.174237 53 V 0.330088 1.949526 54 V 0.357382 2.236642 55 V 0.376469 1.786399 56 V 0.378322 1.921549 57 V 0.392562 2.420732 58 V 0.395317 1.685987 59 V 0.398712 2.005543 60 V 0.422335 2.124532 61 V 0.435210 2.223134 62 V 0.468859 2.184535 63 V 0.477926 2.732533 64 V 0.492523 2.000165 65 V 0.519231 2.549771 66 V 0.560862 2.248918 67 V 0.565410 1.986647 68 V 0.601450 2.591029 69 V 0.619430 2.534516 70 V 0.667916 2.517279 71 V 0.675122 2.725603 72 V 0.682726 2.699603 73 V 0.712078 2.545202 74 V 0.720878 2.727915 75 V 0.735799 2.426410 76 V 0.748244 3.083938 77 V 0.749679 2.474328 78 V 0.761623 2.563411 79 V 0.766060 2.351462 80 V 0.780793 2.573096 81 V 0.808189 2.706913 82 V 0.823578 2.552871 83 V 0.858001 2.642516 84 V 0.883003 2.687669 85 V 0.903922 3.210511 86 V 0.962733 2.363032 87 V 1.005627 2.630919 88 V 1.058802 2.536756 89 V 1.100878 2.473265 90 V 1.146637 2.534443 91 V 1.166198 2.695740 92 V 1.189218 2.835593 93 V 1.222393 2.577795 94 V 1.261646 2.447128 95 V 1.265286 2.616566 96 V 1.300704 2.638954 97 V 1.391042 2.977679 98 V 1.410218 2.790344 99 V 1.494540 3.145372 100 V 1.509361 2.836124 101 V 1.520799 2.865516 102 V 1.585112 3.144902 103 V 1.626917 3.440535 104 V 1.689378 3.406279 105 V 1.708367 3.131095 106 V 1.728861 3.121765 107 V 1.741736 3.114472 108 V 1.754425 3.321263 109 V 1.786090 3.500657 110 V 1.797116 3.709769 111 V 1.851849 3.510308 112 V 1.879159 3.303243 113 V 1.926114 3.375668 114 V 1.954206 3.553052 115 V 1.968926 3.637872 116 V 2.033313 3.726730 117 V 2.070822 3.613908 118 V 2.101230 3.606523 119 V 2.132310 3.735694 120 V 2.163528 3.809818 121 V 2.167350 3.677177 122 V 2.182791 3.795548 123 V 2.192766 3.656778 124 V 2.317734 3.816618 125 V 2.347651 4.083676 126 V 2.413468 4.416565 127 V 2.431880 3.940790 128 V 2.449749 4.357513 129 V 2.552460 4.484036 130 V 2.582965 4.808921 131 V 2.614304 4.742197 132 V 2.724817 4.869708 133 V 2.936009 5.027795 134 V 2.984645 5.060362 135 V 3.737012 10.563088 136 V 3.919792 10.248083 137 V 3.992839 10.462984 138 V 4.021714 10.423377 139 V 4.113753 10.802981 140 V 4.175902 10.518275 141 V 4.248260 10.724669 142 V 4.330651 10.088208 Total kinetic energy from orbitals= 3.818092402025D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/351354/Gau-15588.EIn" output file "/scratch/webmo-13362/351354/Gau-15588.EOu" message file "/scratch/webmo-13362/351354/Gau-15588.EMs" fchk file "/scratch/webmo-13362/351354/Gau-15588.EFC" mat. el file "/scratch/webmo-13362/351354/Gau-15588.EUF" Writing Wrt12E file "/scratch/webmo-13362/351354/Gau-15588.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 10153 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: C6H11O2(+1) protonated ethyl 2-butenoate NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.33680 2 C 1 s Val( 2s) 1.12264 -0.34685 3 C 1 s Ryd( 3s) 0.00053 1.13898 4 C 1 s Ryd( 4s) 0.00001 4.06463 5 C 1 px Val( 2p) 1.10623 -0.21689 6 C 1 px Ryd( 3p) 0.00184 0.41415 7 C 1 py Val( 2p) 1.24278 -0.23444 8 C 1 py Ryd( 3p) 0.00291 0.51290 9 C 1 pz Val( 2p) 1.25962 -0.24707 10 C 1 pz Ryd( 3p) 0.00035 0.46951 11 C 1 dxy Ryd( 3d) 0.00059 1.88369 12 C 1 dxz Ryd( 3d) 0.00087 1.92356 13 C 1 dyz Ryd( 3d) 0.00070 1.70769 14 C 1 dx2y2 Ryd( 3d) 0.00094 2.01794 15 C 1 dz2 Ryd( 3d) 0.00099 1.93746 16 C 2 s Cor( 1s) 2.00000 -10.40156 17 C 2 s Val( 2s) 1.00474 -0.30758 18 C 2 s Ryd( 3s) 0.00108 0.90711 19 C 2 s Ryd( 4s) 0.00005 3.94393 20 C 2 px Val( 2p) 1.04657 -0.17447 21 C 2 px Ryd( 3p) 0.00279 0.56581 22 C 2 py Val( 2p) 1.19963 -0.22454 23 C 2 py Ryd( 3p) 0.00394 0.82396 24 C 2 pz Val( 2p) 0.72653 -0.27989 25 C 2 pz Ryd( 3p) 0.00074 0.43643 26 C 2 dxy Ryd( 3d) 0.00081 2.15425 27 C 2 dxz Ryd( 3d) 0.00095 1.75291 28 C 2 dyz Ryd( 3d) 0.00018 1.60260 29 C 2 dx2y2 Ryd( 3d) 0.00130 2.16618 30 C 2 dz2 Ryd( 3d) 0.00075 1.99419 31 C 3 s Cor( 1s) 2.00000 -10.37718 32 C 3 s Val( 2s) 0.99435 -0.30205 33 C 3 s Ryd( 3s) 0.00113 0.94839 34 C 3 s Ryd( 4s) 0.00007 3.93560 35 C 3 px Val( 2p) 1.04716 -0.20580 36 C 3 px Ryd( 3p) 0.00382 0.60682 37 C 3 py Val( 2p) 1.22628 -0.24351 38 C 3 py Ryd( 3p) 0.00492 0.92718 39 C 3 pz Val( 2p) 1.10948 -0.29816 40 C 3 pz Ryd( 3p) 0.00108 0.44541 41 C 3 dxy Ryd( 3d) 0.00103 2.19184 42 C 3 dxz Ryd( 3d) 0.00015 1.75077 43 C 3 dyz Ryd( 3d) 0.00060 1.60720 44 C 3 dx2y2 Ryd( 3d) 0.00087 2.20410 45 C 3 dz2 Ryd( 3d) 0.00079 2.06029 46 C 4 s Cor( 1s) 2.00000 -10.55236 47 C 4 s Val( 2s) 0.79061 -0.31980 48 C 4 s Ryd( 3s) 0.00165 1.07250 49 C 4 s Ryd( 4s) 0.00037 3.15661 50 C 4 px Val( 2p) 0.86311 -0.21249 51 C 4 px Ryd( 3p) 0.00524 0.65527 52 C 4 py Val( 2p) 0.70302 -0.18507 53 C 4 py Ryd( 3p) 0.01217 0.59347 54 C 4 pz Val( 2p) 0.74793 -0.34484 55 C 4 pz Ryd( 3p) 0.00039 0.38882 56 C 4 dxy Ryd( 3d) 0.00266 2.33061 57 C 4 dxz Ryd( 3d) 0.00214 1.76062 58 C 4 dyz Ryd( 3d) 0.00255 1.83454 59 C 4 dx2y2 Ryd( 3d) 0.00301 2.28250 60 C 4 dz2 Ryd( 3d) 0.00053 2.13776 61 O 5 s Cor( 1s) 2.00000 -19.42148 62 O 5 s Val( 2s) 1.65169 -0.96740 63 O 5 s Ryd( 3s) 0.00024 2.06293 64 O 5 s Ryd( 4s) 0.00008 3.36731 65 O 5 px Val( 2p) 1.68551 -0.55336 66 O 5 px Ryd( 3p) 0.00110 1.15252 67 O 5 py Val( 2p) 1.51772 -0.54245 68 O 5 py Ryd( 3p) 0.00170 0.97926 69 O 5 pz Val( 2p) 1.76350 -0.54286 70 O 5 pz Ryd( 3p) 0.00072 0.75572 71 O 5 dxy Ryd( 3d) 0.00227 1.89804 72 O 5 dxz Ryd( 3d) 0.00126 1.49907 73 O 5 dyz Ryd( 3d) 0.00207 1.69992 74 O 5 dx2y2 Ryd( 3d) 0.00410 2.25641 75 O 5 dz2 Ryd( 3d) 0.00216 1.89792 76 H 6 s Val( 1s) 0.46034 -0.05764 77 H 6 s Ryd( 2s) 0.00072 0.49874 78 O 7 s Cor( 1s) 2.00000 -19.41332 79 O 7 s Val( 2s) 1.59955 -0.92628 80 O 7 s Ryd( 3s) 0.00105 2.03869 81 O 7 s Ryd( 4s) 0.00008 3.39284 82 O 7 px Val( 2p) 1.40160 -0.51262 83 O 7 px Ryd( 3p) 0.00068 1.34634 84 O 7 py Val( 2p) 1.75012 -0.54328 85 O 7 py Ryd( 3p) 0.00276 1.03308 86 O 7 pz Val( 2p) 1.69895 -0.52670 87 O 7 pz Ryd( 3p) 0.00165 0.88455 88 O 7 dxy Ryd( 3d) 0.00308 2.30657 89 O 7 dxz Ryd( 3d) 0.00055 1.75415 90 O 7 dyz Ryd( 3d) 0.00251 1.64707 91 O 7 dx2y2 Ryd( 3d) 0.00197 2.00892 92 O 7 dz2 Ryd( 3d) 0.00156 1.91204 93 C 8 s Cor( 1s) 1.99999 -10.43648 94 C 8 s Val( 2s) 1.07294 -0.39726 95 C 8 s Ryd( 3s) 0.00181 1.06033 96 C 8 s Ryd( 4s) 0.00005 4.09459 97 C 8 px Val( 2p) 0.70647 -0.24284 98 C 8 px Ryd( 3p) 0.00242 0.50628 99 C 8 py Val( 2p) 1.10190 -0.27181 100 C 8 py Ryd( 3p) 0.00217 0.45347 101 C 8 pz Val( 2p) 1.24885 -0.28517 102 C 8 pz Ryd( 3p) 0.00106 0.55876 103 C 8 dxy Ryd( 3d) 0.00102 2.08110 104 C 8 dxz Ryd( 3d) 0.00059 1.65538 105 C 8 dyz Ryd( 3d) 0.00208 1.96870 106 C 8 dx2y2 Ryd( 3d) 0.00149 1.86833 107 C 8 dz2 Ryd( 3d) 0.00113 1.95712 108 C 9 s Cor( 1s) 1.99999 -10.33436 109 C 9 s Val( 2s) 1.12426 -0.35085 110 C 9 s Ryd( 3s) 0.00072 1.09699 111 C 9 s Ryd( 4s) 0.00002 4.10137 112 C 9 px Val( 2p) 1.16683 -0.22929 113 C 9 px Ryd( 3p) 0.00238 0.47434 114 C 9 py Val( 2p) 1.13547 -0.22181 115 C 9 py Ryd( 3p) 0.00171 0.43908 116 C 9 pz Val( 2p) 1.27630 -0.23845 117 C 9 pz Ryd( 3p) 0.00234 0.48951 118 C 9 dxy Ryd( 3d) 0.00111 2.00007 119 C 9 dxz Ryd( 3d) 0.00019 1.65711 120 C 9 dyz Ryd( 3d) 0.00132 2.01231 121 C 9 dx2y2 Ryd( 3d) 0.00034 1.79000 122 C 9 dz2 Ryd( 3d) 0.00114 1.94013 123 H 10 s Val( 1s) 0.72443 -0.03137 124 H 10 s Ryd( 2s) 0.00043 0.52022 125 H 11 s Val( 1s) 0.73447 -0.02744 126 H 11 s Ryd( 2s) 0.00080 0.51749 127 H 12 s Val( 1s) 0.73447 -0.02744 128 H 12 s Ryd( 2s) 0.00080 0.51749 129 H 13 s Val( 1s) 0.75587 -0.08818 130 H 13 s Ryd( 2s) 0.00161 0.46791 131 H 14 s Val( 1s) 0.75587 -0.08818 132 H 14 s Ryd( 2s) 0.00161 0.46791 133 H 15 s Val( 1s) 0.71404 -0.04286 134 H 15 s Ryd( 2s) 0.00075 0.44908 135 H 16 s Val( 1s) 0.74043 -0.05291 136 H 16 s Ryd( 2s) 0.00118 0.46430 137 H 17 s Val( 1s) 0.70899 -0.03463 138 H 17 s Ryd( 2s) 0.00055 0.52158 139 H 18 s Val( 1s) 0.73592 -0.02793 140 H 18 s Ryd( 2s) 0.00067 0.52613 141 H 19 s Val( 1s) 0.70899 -0.03463 142 H 19 s Ryd( 2s) 0.00055 0.52158 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.74100 1.99999 4.73127 0.00974 6.74100 C 2 0.00994 2.00000 3.97747 0.01260 5.99006 C 3 -0.39173 2.00000 4.37727 0.01446 6.39173 C 4 0.86460 2.00000 3.10468 0.03073 5.13540 O 5 -0.63412 2.00000 6.61842 0.01570 8.63412 H 6 0.53893 0.00000 0.46034 0.00072 0.46107 O 7 -0.46611 2.00000 6.45022 0.01589 8.46611 C 8 -0.14396 1.99999 4.13015 0.01381 6.14396 C 9 -0.71411 1.99999 4.70286 0.01126 6.71411 H 10 0.27515 0.00000 0.72443 0.00043 0.72485 H 11 0.26473 0.00000 0.73447 0.00080 0.73527 H 12 0.26473 0.00000 0.73447 0.00080 0.73527 H 13 0.24252 0.00000 0.75587 0.00161 0.75748 H 14 0.24252 0.00000 0.75587 0.00161 0.75748 H 15 0.28521 0.00000 0.71404 0.00075 0.71479 H 16 0.25839 0.00000 0.74043 0.00118 0.74161 H 17 0.29045 0.00000 0.70899 0.00055 0.70955 H 18 0.26341 0.00000 0.73592 0.00067 0.73659 H 19 0.29045 0.00000 0.70899 0.00055 0.70955 ==================================================================== * Total * 1.00000 15.99997 45.86615 0.13388 62.00000 Natural Population --------------------------------------------------------- Core 15.99997 ( 99.9998% of 16) Valence 45.86615 ( 99.7090% of 46) Natural Minimal Basis 61.86612 ( 99.7841% of 62) Natural Rydberg Basis 0.13388 ( 0.2159% of 62) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.12)2p( 3.61)3p( 0.01) C 2 [core]2s( 1.00)2p( 2.97)3p( 0.01) C 3 [core]2s( 0.99)2p( 3.38)3p( 0.01) C 4 [core]2s( 0.79)2p( 2.31)3p( 0.02)3d( 0.01) O 5 [core]2s( 1.65)2p( 4.97)3d( 0.01) H 6 1s( 0.46) O 7 [core]2s( 1.60)2p( 4.85)3p( 0.01)3d( 0.01) C 8 [core]2s( 1.07)2p( 3.06)3p( 0.01)3d( 0.01) C 9 [core]2s( 1.12)2p( 3.58)3p( 0.01) H 10 1s( 0.72) H 11 1s( 0.73) H 12 1s( 0.73) H 13 1s( 0.76) H 14 1s( 0.76) H 15 1s( 0.71) H 16 1s( 0.74) H 17 1s( 0.71) H 18 1s( 0.74) H 19 1s( 0.71) 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 60.39721 1.60279 8 19 0 4 2 2 2 2 1.76 61.09775 0.90225 8 20 0 3 0 1 3 2 1.75 61.09775 0.90225 8 20 0 3 0 1 4 2 1.73 61.09775 0.90225 8 20 0 3 0 1 5 2 1.70 60.82052 1.17948 8 19 0 4 0 1 6 2 1.56 60.82052 1.17948 8 19 0 4 0 1 7 2 1.55 60.82052 1.17948 8 19 0 4 0 1 8 2 1.53 60.37024 1.62976 8 18 0 5 0 2 9 2 1.47 60.37024 1.62976 8 18 0 5 0 2 10 2 1.45 60.37024 1.62976 8 18 0 5 0 2 11 2 1.44 60.37024 1.62976 8 18 0 5 0 2 12 2 1.43 59.82375 2.17625 8 17 0 6 0 3 13 2 1.76 61.09775 0.90225 8 20 0 3 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99997 (100.000% of 16) Valence Lewis 45.09778 ( 98.039% of 46) ================== ============================= Total Lewis 61.09775 ( 98.545% of 62) ----------------------------------------------------- Valence non-Lewis 0.82271 ( 1.327% of 62) Rydberg non-Lewis 0.07954 ( 0.128% of 62) ================== ============================= Total non-Lewis 0.90225 ( 1.455% of 62) ------------------------------------------------------- (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) C 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) O 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) O 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 7. (1.99999) 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 8. (1.99999) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.96442) LP ( 1) O 5 s( 40.96%)p 1.44( 58.92%)d 0.00( 0.11%) 0.0000 0.6400 0.0035 0.0001 -0.6024 0.0084 0.4757 0.0007 0.0000 0.0000 0.0313 0.0000 0.0000 -0.0054 0.0111 10. (1.76675) LP ( 2) O 5 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0053 0.0000 0.0261 -0.0336 0.0000 0.0000 11. (1.95155) LP ( 1) O 7 s( 35.91%)p 1.78( 63.99%)d 0.00( 0.10%) 0.0000 0.5992 0.0031 -0.0019 -0.0279 0.0021 -0.7994 0.0015 0.0000 0.0000 0.0028 0.0000 0.0000 0.0298 0.0117 12. (1.98763) BD ( 1) C 1- C 2 ( 48.60%) 0.6971* C 1 s( 27.69%)p 2.61( 72.23%)d 0.00( 0.07%) 0.0000 0.5259 0.0187 -0.0001 0.7694 0.0170 0.3604 0.0130 0.0000 0.0000 0.0188 0.0000 0.0000 0.0141 -0.0129 ( 51.40%) 0.7169* C 2 s( 34.55%)p 1.89( 65.40%)d 0.00( 0.05%) 0.0000 0.5878 -0.0052 -0.0002 -0.7205 -0.0082 -0.3669 0.0151 0.0000 0.0000 0.0152 0.0000 0.0000 0.0087 -0.0139 13. (1.95671) BD ( 1) C 1- H 17 ( 63.97%) 0.7998* C 1 s( 23.46%)p 3.26( 76.46%)d 0.00( 0.08%) 0.0000 0.4843 -0.0056 0.0000 -0.4484 -0.0072 0.2526 -0.0146 -0.7067 0.0061 -0.0077 0.0164 -0.0166 0.0026 0.0142 ( 36.03%) 0.6003* H 17 s(100.00%) 1.0000 0.0007 14. (1.99021) BD ( 1) C 1- H 18 ( 63.21%) 0.7951* C 1 s( 25.43%)p 2.93( 74.50%)d 0.00( 0.08%) 0.0000 0.5042 -0.0040 0.0001 0.0594 -0.0201 -0.8608 0.0056 0.0000 0.0000 -0.0063 0.0000 0.0000 -0.0222 -0.0153 ( 36.79%) 0.6065* H 18 s(100.00%) 1.0000 0.0009 15. (1.95671) BD ( 1) C 1- H 19 ( 63.97%) 0.7998* C 1 s( 23.46%)p 3.26( 76.46%)d 0.00( 0.08%) 0.0000 0.4843 -0.0056 0.0000 -0.4484 -0.0072 0.2526 -0.0146 0.7067 -0.0061 -0.0077 -0.0164 0.0166 0.0026 0.0142 ( 36.03%) 0.6003* H 19 s(100.00%) 1.0000 0.0007 16. (1.98360) BD ( 1) C 2- C 3 ( 48.87%) 0.6991* C 2 s( 36.89%)p 1.71( 63.04%)d 0.00( 0.07%) 0.0000 0.6071 -0.0172 -0.0014 0.6926 0.0155 -0.3878 -0.0090 0.0000 0.0000 -0.0193 0.0000 0.0000 0.0123 -0.0151 ( 51.13%) 0.7150* C 3 s( 38.39%)p 1.60( 61.55%)d 0.00( 0.06%) 0.0000 0.6194 -0.0156 -0.0007 -0.6852 -0.0241 0.3814 -0.0057 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0056 -0.0148 17. (1.76217) BD ( 2) C 2- C 3 ( 38.64%) 0.6216* C 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0095 0.0000 0.0292 -0.0157 0.0000 0.0000 ( 61.36%) 0.7833* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0144 0.0000 -0.0050 0.0228 0.0000 0.0000 18. (1.98005) BD ( 1) C 2- H 16 ( 63.09%) 0.7943* C 2 s( 28.55%)p 2.50( 71.36%)d 0.00( 0.09%) 0.0000 0.5340 0.0186 0.0013 0.0054 -0.0129 0.8445 -0.0143 0.0000 0.0000 0.0025 0.0000 0.0000 -0.0243 -0.0171 ( 36.91%) 0.6075* H 16 s(100.00%) 1.0000 0.0031 19. (1.97422) BD ( 1) C 3- C 4 ( 48.83%) 0.6988* C 3 s( 30.97%)p 2.23( 68.94%)d 0.00( 0.09%) 0.0000 0.5565 -0.0082 -0.0002 0.7261 0.0218 0.4020 -0.0089 0.0000 0.0000 0.0212 0.0000 0.0000 0.0107 -0.0176 ( 51.17%) 0.7153* C 4 s( 41.32%)p 1.42( 58.64%)d 0.00( 0.04%) 0.0000 0.6424 0.0209 -0.0044 -0.6811 0.0340 -0.3484 0.0004 0.0000 0.0000 0.0167 0.0000 0.0000 0.0101 -0.0049 20. (1.97391) BD ( 1) C 3- H 15 ( 64.29%) 0.8018* C 3 s( 30.62%)p 2.26( 69.32%)d 0.00( 0.06%) 0.0000 0.5531 0.0182 0.0014 0.0371 -0.0056 -0.8316 0.0138 0.0000 0.0000 -0.0058 0.0000 0.0000 -0.0187 -0.0159 ( 35.71%) 0.5975* H 15 s(100.00%) 1.0000 0.0023 21. (1.99682) BD ( 1) C 4- O 5 ( 32.22%) 0.5677* C 4 s( 28.85%)p 2.46( 70.92%)d 0.01( 0.23%) 0.0000 0.5369 -0.0157 0.0054 0.0768 -0.0128 0.8373 0.0464 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0425 -0.0190 ( 67.78%) 0.8233* O 5 s( 36.26%)p 1.75( 63.53%)d 0.01( 0.20%) 0.0000 0.6022 0.0007 0.0040 0.0097 -0.0007 -0.7970 -0.0058 0.0000 0.0000 -0.0124 0.0000 0.0000 -0.0349 -0.0256 22. (1.99431) BD ( 1) C 4- O 7 ( 32.05%) 0.5662* C 4 s( 29.81%)p 2.35( 69.97%)d 0.01( 0.21%) 0.0000 0.5457 -0.0189 0.0062 0.7260 0.0176 -0.4135 -0.0363 0.0000 0.0000 -0.0357 0.0000 0.0000 0.0227 -0.0189 ( 67.95%) 0.8243* O 7 s( 35.77%)p 1.79( 64.04%)d 0.01( 0.19%) 0.0000 0.5980 -0.0093 0.0027 -0.6474 -0.0058 0.4703 -0.0001 0.0000 0.0000 -0.0373 0.0000 0.0000 0.0003 -0.0229 23. (1.97900) BD ( 2) C 4- O 7 ( 18.35%) 0.4284* C 4 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0077 0.0000 0.0580 -0.0357 0.0000 0.0000 ( 81.65%) 0.9036* O 7 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0065 0.0000 -0.0157 0.0384 0.0000 0.0000 24. (1.98359) BD ( 1) O 5- H 6 ( 77.19%) 0.8786* O 5 s( 22.70%)p 3.40( 77.08%)d 0.01( 0.22%) 0.0000 0.4764 -0.0078 -0.0041 0.7963 -0.0046 0.3683 0.0315 0.0000 0.0000 0.0045 0.0000 0.0000 0.0393 -0.0256 ( 22.81%) 0.4776* H 6 s(100.00%) 1.0000 -0.0047 25. (1.98498) BD ( 1) O 7- C 8 ( 71.90%) 0.8480* O 7 s( 28.27%)p 2.53( 71.62%)d 0.00( 0.11%) 0.0000 0.5317 0.0023 0.0005 0.7602 -0.0012 0.3717 -0.0138 0.0000 0.0000 0.0267 0.0000 0.0000 -0.0038 -0.0196 ( 28.10%) 0.5301* C 8 s( 15.30%)p 5.52( 84.44%)d 0.02( 0.26%) 0.0000 0.3904 -0.0251 0.0040 -0.8508 -0.0175 -0.3451 -0.0325 0.0000 0.0000 0.0260 0.0000 0.0000 0.0355 -0.0258 26. (1.99087) BD ( 1) C 8- C 9 ( 52.93%) 0.7275* C 8 s( 31.77%)p 2.15( 68.18%)d 0.00( 0.05%) 0.0000 0.5633 -0.0194 -0.0027 0.5189 -0.0040 -0.6423 0.0025 0.0000 0.0000 -0.0180 0.0000 0.0000 -0.0085 -0.0092 ( 47.07%) 0.6861* C 9 s( 26.46%)p 2.78( 73.47%)d 0.00( 0.07%) 0.0000 0.5139 -0.0225 0.0005 -0.5634 -0.0156 0.6454 0.0205 0.0000 0.0000 -0.0228 0.0000 0.0000 -0.0025 -0.0136 27. (1.98625) BD ( 1) C 8- H 13 ( 62.47%) 0.7904* C 8 s( 26.51%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 0.5147 0.0133 0.0005 0.0390 0.0179 0.4823 -0.0036 -0.7066 0.0041 -0.0007 -0.0002 -0.0259 -0.0097 0.0166 ( 37.53%) 0.6126* H 13 s(100.00%) 1.0000 0.0035 28. (1.98625) BD ( 1) C 8- H 14 ( 62.47%) 0.7904* C 8 s( 26.51%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 0.5147 0.0133 0.0005 0.0390 0.0179 0.4823 -0.0036 0.7066 -0.0041 -0.0007 0.0002 0.0259 -0.0097 0.0166 ( 37.53%) 0.6126* H 14 s(100.00%) 1.0000 0.0035 29. (1.97380) BD ( 1) C 9- H 10 ( 63.40%) 0.7962* C 9 s( 23.98%)p 3.17( 75.94%)d 0.00( 0.08%) 0.0000 0.4896 0.0053 -0.0003 0.8107 0.0008 0.3191 -0.0197 0.0000 0.0000 0.0209 0.0000 0.0000 0.0128 -0.0158 ( 36.60%) 0.6050* H 10 s(100.00%) 1.0000 -0.0003 30. (1.98700) BD ( 1) C 9- H 11 ( 63.22%) 0.7951* C 9 s( 24.80%)p 3.03( 75.11%)d 0.00( 0.08%) 0.0000 0.4980 0.0058 -0.0001 -0.1080 0.0144 -0.4896 -0.0079 0.7066 -0.0121 0.0034 -0.0081 -0.0215 -0.0048 0.0159 ( 36.78%) 0.6065* H 11 s(100.00%) 1.0000 0.0009 31. (1.98700) BD ( 1) C 9- H 12 ( 63.22%) 0.7951* C 9 s( 24.80%)p 3.03( 75.11%)d 0.00( 0.08%) 0.0000 0.4980 0.0058 -0.0001 -0.1080 0.0144 -0.4896 -0.0079 -0.7066 0.0121 0.0034 0.0081 0.0215 -0.0048 0.0159 ( 36.78%) 0.6065* H 12 s(100.00%) 1.0000 0.0009 ---------------- non-Lewis ---------------------------------------------------- 32. (0.00600) BD*( 1) C 1- C 2 ( 51.40%) 0.7169* C 1 s( 27.69%)p 2.61( 72.23%)d 0.00( 0.07%) 0.0000 -0.5259 -0.0187 0.0001 -0.7694 -0.0170 -0.3604 -0.0130 0.0000 0.0000 -0.0188 0.0000 0.0000 -0.0141 0.0129 ( 48.60%) -0.6971* C 2 s( 34.55%)p 1.89( 65.40%)d 0.00( 0.05%) 0.0000 -0.5878 0.0052 0.0002 0.7205 0.0082 0.3669 -0.0151 0.0000 0.0000 -0.0152 0.0000 0.0000 -0.0087 0.0139 33. (0.00611) BD*( 1) C 1- H 17 ( 36.03%) 0.6003* C 1 s( 23.46%)p 3.26( 76.46%)d 0.00( 0.08%) 0.0000 -0.4843 0.0056 0.0000 0.4484 0.0072 -0.2526 0.0146 0.7067 -0.0061 0.0077 -0.0164 0.0166 -0.0026 -0.0142 ( 63.97%) -0.7998* H 17 s(100.00%) -1.0000 -0.0007 34. (0.00597) BD*( 1) C 1- H 18 ( 36.79%) 0.6065* C 1 s( 25.43%)p 2.93( 74.50%)d 0.00( 0.08%) 0.0000 -0.5042 0.0040 -0.0001 -0.0594 0.0201 0.8608 -0.0056 0.0000 0.0000 0.0063 0.0000 0.0000 0.0222 0.0153 ( 63.21%) -0.7951* H 18 s(100.00%) -1.0000 -0.0009 35. (0.00611) BD*( 1) C 1- H 19 ( 36.03%) 0.6003* C 1 s( 23.46%)p 3.26( 76.46%)d 0.00( 0.08%) 0.0000 -0.4843 0.0056 0.0000 0.4484 0.0072 -0.2526 0.0146 -0.7067 0.0061 0.0077 0.0164 -0.0166 -0.0026 -0.0142 ( 63.97%) -0.7998* H 19 s(100.00%) -1.0000 -0.0007 36. (0.01173) BD*( 1) C 2- C 3 ( 51.13%) 0.7150* C 2 s( 36.89%)p 1.71( 63.04%)d 0.00( 0.07%) 0.0000 0.6071 -0.0172 -0.0014 0.6926 0.0155 -0.3878 -0.0090 0.0000 0.0000 -0.0193 0.0000 0.0000 0.0123 -0.0151 ( 48.87%) -0.6991* C 3 s( 38.39%)p 1.60( 61.55%)d 0.00( 0.06%) 0.0000 0.6194 -0.0156 -0.0007 -0.6852 -0.0241 0.3814 -0.0057 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0056 -0.0148 37. (0.07517) BD*( 2) C 2- C 3 ( 61.36%) 0.7833* C 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0095 0.0000 0.0292 -0.0157 0.0000 0.0000 ( 38.64%) -0.6216* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0144 0.0000 -0.0050 0.0228 0.0000 0.0000 38. (0.01516) BD*( 1) C 2- H 16 ( 36.91%) 0.6075* C 2 s( 28.55%)p 2.50( 71.36%)d 0.00( 0.09%) 0.0000 -0.5340 -0.0186 -0.0013 -0.0054 0.0129 -0.8445 0.0143 0.0000 0.0000 -0.0025 0.0000 0.0000 0.0243 0.0171 ( 63.09%) -0.7943* H 16 s(100.00%) -1.0000 -0.0031 39. (0.02739) BD*( 1) C 3- C 4 ( 51.17%) 0.7153* C 3 s( 30.97%)p 2.23( 68.94%)d 0.00( 0.09%) 0.0000 -0.5565 0.0082 0.0002 -0.7261 -0.0218 -0.4020 0.0089 0.0000 0.0000 -0.0212 0.0000 0.0000 -0.0107 0.0176 ( 48.83%) -0.6988* C 4 s( 41.32%)p 1.42( 58.64%)d 0.00( 0.04%) 0.0000 -0.6424 -0.0209 0.0044 0.6811 -0.0340 0.3484 -0.0004 0.0000 0.0000 -0.0167 0.0000 0.0000 -0.0101 0.0049 40. (0.01436) BD*( 1) C 3- H 15 ( 35.71%) 0.5975* C 3 s( 30.62%)p 2.26( 69.32%)d 0.00( 0.06%) 0.0000 -0.5531 -0.0182 -0.0014 -0.0371 0.0056 0.8316 -0.0138 0.0000 0.0000 0.0058 0.0000 0.0000 0.0187 0.0159 ( 64.29%) -0.8018* H 15 s(100.00%) -1.0000 -0.0023 41. (0.04300) BD*( 1) C 4- O 5 ( 67.78%) 0.8233* C 4 s( 28.85%)p 2.46( 70.92%)d 0.01( 0.23%) 0.0000 0.5369 -0.0157 0.0054 0.0768 -0.0128 0.8373 0.0464 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0425 -0.0190 ( 32.22%) -0.5677* O 5 s( 36.26%)p 1.75( 63.53%)d 0.01( 0.20%) 0.0000 0.6022 0.0007 0.0040 0.0097 -0.0007 -0.7970 -0.0058 0.0000 0.0000 -0.0124 0.0000 0.0000 -0.0349 -0.0256 42. (0.04003) BD*( 1) C 4- O 7 ( 67.95%) 0.8243* C 4 s( 29.81%)p 2.35( 69.97%)d 0.01( 0.21%) 0.0000 0.5457 -0.0189 0.0062 0.7260 0.0176 -0.4135 -0.0363 0.0000 0.0000 -0.0357 0.0000 0.0000 0.0227 -0.0189 ( 32.05%) -0.5662* O 7 s( 35.77%)p 1.79( 64.04%)d 0.01( 0.19%) 0.0000 0.5980 -0.0093 0.0027 -0.6474 -0.0058 0.4703 -0.0001 0.0000 0.0000 -0.0373 0.0000 0.0000 0.0003 -0.0229 43. (0.46812) BD*( 2) C 4- O 7 ( 81.65%) 0.9036* C 4 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0077 0.0000 0.0580 -0.0357 0.0000 0.0000 ( 18.35%) -0.4284* O 7 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0065 0.0000 -0.0157 0.0384 0.0000 0.0000 44. (0.01025) BD*( 1) O 5- H 6 ( 22.81%) 0.4776* O 5 s( 22.70%)p 3.40( 77.08%)d 0.01( 0.22%) 0.0000 -0.4764 0.0078 0.0041 -0.7963 0.0046 -0.3683 -0.0315 0.0000 0.0000 -0.0045 0.0000 0.0000 -0.0393 0.0256 ( 77.19%) -0.8786* H 6 s(100.00%) -1.0000 0.0047 45. (0.03979) BD*( 1) O 7- C 8 ( 28.10%) 0.5301* O 7 s( 28.27%)p 2.53( 71.62%)d 0.00( 0.11%) 0.0000 -0.5317 -0.0023 -0.0005 -0.7602 0.0012 -0.3717 0.0138 0.0000 0.0000 -0.0267 0.0000 0.0000 0.0038 0.0196 ( 71.90%) -0.8480* C 8 s( 15.30%)p 5.52( 84.44%)d 0.02( 0.26%) 0.0000 -0.3904 0.0251 -0.0040 0.8508 0.0175 0.3451 0.0325 0.0000 0.0000 -0.0260 0.0000 0.0000 -0.0355 0.0258 46. (0.00572) BD*( 1) C 8- C 9 ( 47.07%) 0.6861* C 8 s( 31.77%)p 2.15( 68.18%)d 0.00( 0.05%) 0.0000 0.5633 -0.0194 -0.0027 0.5189 -0.0040 -0.6423 0.0025 0.0000 0.0000 -0.0180 0.0000 0.0000 -0.0085 -0.0092 ( 52.93%) -0.7275* C 9 s( 26.46%)p 2.78( 73.47%)d 0.00( 0.07%) 0.0000 0.5139 -0.0225 0.0005 -0.5634 -0.0156 0.6454 0.0205 0.0000 0.0000 -0.0228 0.0000 0.0000 -0.0025 -0.0136 47. (0.01661) BD*( 1) C 8- H 13 ( 37.53%) 0.6126* C 8 s( 26.51%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 -0.5147 -0.0133 -0.0005 -0.0390 -0.0179 -0.4823 0.0036 0.7066 -0.0041 0.0007 0.0002 0.0259 0.0097 -0.0166 ( 62.47%) -0.7904* H 13 s(100.00%) -1.0000 -0.0035 48. (0.01661) BD*( 1) C 8- H 14 ( 37.53%) 0.6126* C 8 s( 26.51%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 -0.5147 -0.0133 -0.0005 -0.0390 -0.0179 -0.4823 0.0036 -0.7066 0.0041 0.0007 -0.0002 -0.0259 0.0097 -0.0166 ( 62.47%) -0.7904* H 14 s(100.00%) -1.0000 -0.0035 49. (0.00319) BD*( 1) C 9- H 10 ( 36.60%) 0.6050* C 9 s( 23.98%)p 3.17( 75.94%)d 0.00( 0.08%) 0.0000 -0.4896 -0.0053 0.0003 -0.8107 -0.0008 -0.3191 0.0197 0.0000 0.0000 -0.0209 0.0000 0.0000 -0.0128 0.0158 ( 63.40%) -0.7962* H 10 s(100.00%) -1.0000 0.0003 50. (0.00570) BD*( 1) C 9- H 11 ( 36.78%) 0.6065* C 9 s( 24.80%)p 3.03( 75.11%)d 0.00( 0.08%) 0.0000 -0.4980 -0.0058 0.0001 0.1080 -0.0144 0.4896 0.0079 -0.7066 0.0121 -0.0034 0.0081 0.0215 0.0048 -0.0159 ( 63.22%) -0.7951* H 11 s(100.00%) -1.0000 -0.0009 51. (0.00570) BD*( 1) C 9- H 12 ( 36.78%) 0.6065* C 9 s( 24.80%)p 3.03( 75.11%)d 0.00( 0.08%) 0.0000 -0.4980 -0.0058 0.0001 0.1080 -0.0144 0.4896 0.0079 0.7066 -0.0121 -0.0034 -0.0081 -0.0215 0.0048 -0.0159 ( 63.22%) -0.7951* H 12 s(100.00%) -1.0000 -0.0009 52. (0.00309) RY ( 1) C 1 s( 0.52%)p99.99( 95.02%)d 8.66( 4.46%) 0.0000 0.0003 0.0700 -0.0161 0.0108 0.5021 -0.0213 -0.8352 0.0000 0.0000 -0.0954 0.0000 0.0000 0.1828 0.0460 53. (0.00051) RY ( 2) C 1 s( 0.00%)p 1.00( 52.54%)d 0.90( 47.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0208 0.7246 0.0000 0.6863 0.0599 0.0000 0.0000 54. (0.00035) RY ( 3) C 1 s( 19.50%)p 4.02( 78.40%)d 0.11( 2.10%) 0.0000 0.0074 0.4333 0.0846 -0.0328 0.7251 -0.0174 0.5067 0.0000 0.0000 -0.0433 0.0000 0.0000 0.1342 0.0342 55. (0.00002) RY ( 4) C 1 s( 60.42%)p 0.03( 2.10%)d 0.62( 37.48%) 56. (0.00001) RY ( 5) C 1 s( 59.20%)p 0.28( 16.77%)d 0.41( 24.04%) 57. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 46.18%)d 1.17( 53.82%) 58. (0.00000) RY ( 7) C 1 s( 40.49%)p 0.01( 0.49%)d 1.46( 59.02%) 59. (0.00000) RY ( 8) C 1 s( 0.45%)p15.40( 6.98%)d99.99( 92.57%) 60. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 1.39%)d71.02( 98.61%) 61. (0.00000) RY (10) C 1 s( 19.39%)p 0.02( 0.48%)d 4.13( 80.13%) 62. (0.00481) RY ( 1) C 2 s( 4.21%)p21.69( 91.26%)d 1.08( 4.53%) 0.0000 -0.0042 0.2029 -0.0301 -0.0043 -0.5298 -0.0290 -0.7944 0.0000 0.0000 -0.0613 0.0000 0.0000 -0.2039 -0.0049 63. (0.00157) RY ( 2) C 2 s( 1.97%)p44.95( 88.74%)d 4.70( 9.28%) 0.0000 0.0022 0.1401 -0.0108 0.0178 -0.7863 0.0003 0.5185 0.0000 0.0000 -0.1999 0.0000 0.0000 0.2224 0.0583 64. (0.00132) RY ( 3) C 2 s( 0.00%)p 1.00( 55.27%)d 0.81( 44.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0264 0.7430 0.0000 -0.6687 -0.0092 0.0000 0.0000 65. (0.00035) RY ( 4) C 2 s( 35.94%)p 0.20( 7.13%)d 1.58( 56.93%) 0.0000 0.0006 0.5976 0.0482 0.0228 -0.0117 -0.0293 0.2641 0.0000 0.0000 0.4978 0.0000 0.0000 -0.5542 -0.1199 66. (0.00010) RY ( 5) C 2 s( 54.78%)p 0.05( 2.60%)d 0.78( 42.62%) 0.0000 0.0019 -0.4422 0.5935 -0.0033 -0.1159 -0.0060 0.1118 0.0000 0.0000 -0.2213 0.0000 0.0000 -0.5982 0.1392 67. (0.00006) RY ( 6) C 2 s( 0.00%)p 1.00( 44.81%)d 1.23( 55.19%) 68. (0.00005) RY ( 7) C 2 s( 26.37%)p 0.31( 8.24%)d 2.48( 65.39%) 69. (0.00001) RY ( 8) C 2 s( 70.53%)p 0.02( 1.60%)d 0.40( 27.86%) 70. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 71. (0.00000) RY (10) C 2 s( 6.20%)p 0.10( 0.64%)d15.03( 93.16%) 72. (0.00494) RY ( 1) C 3 s( 0.76%)p99.99( 94.63%)d 6.07( 4.61%) 0.0000 0.0007 0.0868 -0.0083 0.0040 0.0102 0.0237 0.9724 0.0000 0.0000 -0.0767 0.0000 0.0000 -0.2005 -0.0038 73. (0.00281) RY ( 2) C 3 s( 2.86%)p32.56( 93.29%)d 1.34( 3.85%) 0.0000 0.0058 0.1665 0.0299 -0.0282 0.9632 0.0030 -0.0663 0.0000 0.0000 -0.1187 0.0000 0.0000 -0.1562 -0.0001 74. (0.00086) RY ( 3) C 3 s( 0.00%)p 1.00( 95.99%)d 0.04( 4.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0144 0.9796 0.0000 0.1982 0.0293 0.0000 0.0000 75. (0.00039) RY ( 4) C 3 s( 83.22%)p 0.01( 1.18%)d 0.19( 15.59%) 0.0000 0.0021 0.8940 -0.1819 -0.0129 -0.0979 0.0179 -0.0418 0.0000 0.0000 0.3845 0.0000 0.0000 0.0428 -0.0789 76. (0.00011) RY ( 5) C 3 s( 0.00%)p 1.00( 3.68%)d26.14( 96.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 -0.1919 0.0000 0.9701 -0.1487 0.0000 0.0000 77. (0.00008) RY ( 6) C 3 s( 45.34%)p 0.03( 1.15%)d 1.18( 53.51%) 78. (0.00005) RY ( 7) C 3 s( 20.72%)p 0.35( 7.35%)d 3.47( 71.94%) 79. (0.00004) RY ( 8) C 3 s( 46.64%)p 0.05( 2.56%)d 1.09( 50.80%) 80. (0.00002) RY ( 9) C 3 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 81. (0.00000) RY (10) C 3 s( 0.47%)p 0.08( 0.04%)d99.99( 99.49%) 82. (0.01327) RY ( 1) C 4 s( 0.28%)p99.99( 98.30%)d 5.16( 1.43%) 0.0000 -0.0053 0.0433 -0.0294 -0.0156 0.4520 0.0680 -0.8797 0.0000 0.0000 -0.0365 0.0000 0.0000 0.1122 0.0184 83. (0.00560) RY ( 2) C 4 s( 0.00%)p 1.00( 1.78%)d55.06( 98.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0653 0.1165 0.0000 0.7160 -0.6852 0.0000 0.0000 84. (0.00267) RY ( 3) C 4 s( 3.46%)p 4.54( 15.69%)d23.38( 80.85%) 0.0000 0.0029 0.1673 0.0812 -0.0263 -0.3310 -0.0147 -0.2155 0.0000 0.0000 -0.6671 0.0000 0.0000 -0.5957 -0.0926 85. (0.00187) RY ( 4) C 4 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0142 0.0074 0.0000 0.6900 0.7236 0.0000 0.0000 86. (0.00174) RY ( 5) C 4 s( 1.24%)p 9.66( 12.00%)d69.83( 86.76%) 0.0000 -0.0093 0.0813 0.0757 0.0313 0.3388 -0.0383 0.0525 0.0000 0.0000 0.5280 0.0000 0.0000 -0.7673 0.0095 87. (0.00123) RY ( 6) C 4 s( 5.44%)p12.64( 68.80%)d 4.73( 25.76%) 0.0000 -0.0262 -0.1026 0.2079 -0.0070 0.7339 0.0077 0.3862 0.0000 0.0000 -0.4900 0.0000 0.0000 0.0210 -0.1306 88. (0.00071) RY ( 7) C 4 s( 94.91%)p 0.01( 0.50%)d 0.05( 4.59%) 0.0000 0.0052 0.8743 0.4298 0.0257 0.0174 0.0155 0.0616 0.0000 0.0000 0.0611 0.0000 0.0000 0.1901 0.0776 89. (0.00019) RY ( 8) C 4 s( 0.00%)p 1.00( 98.65%)d 0.01( 1.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 0.9931 0.0000 -0.0887 0.0747 0.0000 0.0000 90. (0.00015) RY ( 9) C 4 s( 88.30%)p 0.06( 5.15%)d 0.07( 6.55%) 0.0000 -0.0046 -0.4019 0.8494 -0.0219 -0.1747 -0.0072 -0.1428 0.0000 0.0000 0.1301 0.0000 0.0000 0.0407 -0.2167 91. (0.00001) RY (10) C 4 s( 6.38%)p 0.01( 0.04%)d14.66( 93.58%) 92. (0.00114) RY ( 1) O 5 s( 3.12%)p29.42( 91.90%)d 1.59( 4.98%) 0.0000 0.0048 0.1674 -0.0565 0.0169 0.9014 0.0107 -0.3257 0.0000 0.0000 -0.2108 0.0000 0.0000 -0.0683 0.0259 93. (0.00075) RY ( 2) O 5 s( 0.00%)p 1.00( 89.16%)d 0.12( 10.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.9442 0.0000 -0.1127 -0.3094 0.0000 0.0000 94. (0.00013) RY ( 3) O 5 s( 87.84%)p 0.09( 8.03%)d 0.05( 4.14%) 0.0000 -0.0047 0.8026 -0.4839 0.0050 -0.0717 -0.0003 0.2740 0.0000 0.0000 0.0940 0.0000 0.0000 -0.1800 -0.0120 95. (0.00009) RY ( 4) O 5 s( 11.93%)p 2.92( 34.85%)d 4.46( 53.22%) 96. (0.00005) RY ( 5) O 5 s( 0.00%)p 1.00( 2.96%)d32.80( 97.04%) 97. (0.00004) RY ( 6) O 5 s( 7.88%)p 6.43( 50.65%)d 5.26( 41.47%) 98. (0.00001) RY ( 7) O 5 s( 9.42%)p 0.27( 2.58%)d 9.35( 88.00%) 99. (0.00000) RY ( 8) O 5 s( 46.38%)p 0.20( 9.09%)d 0.96( 44.52%) 100. (0.00000) RY ( 9) O 5 s( 33.50%)p 0.10( 3.37%)d 1.88( 63.13%) 101. (0.00000) RY (10) O 5 s( 0.00%)p 1.00( 8.06%)d11.40( 91.94%) 102. (0.00073) RY ( 1) H 6 s(100.00%) 0.0047 1.0000 103. (0.00314) RY ( 1) O 7 s( 16.72%)p 4.60( 76.85%)d 0.38( 6.43%) 0.0000 0.0114 0.4072 0.0355 0.0011 -0.1668 0.0042 0.8606 0.0000 0.0000 0.1002 0.0000 0.0000 -0.2232 0.0664 104. (0.00171) RY ( 2) O 7 s( 0.00%)p 1.00( 96.17%)d 0.04( 3.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0101 0.9806 0.0000 0.1278 0.1480 0.0000 0.0000 105. (0.00115) RY ( 3) O 7 s( 32.13%)p 1.93( 61.87%)d 0.19( 6.01%) 0.0000 -0.0012 0.5662 0.0251 -0.0179 -0.6564 -0.0012 -0.4330 0.0000 0.0000 0.2426 0.0000 0.0000 -0.0342 -0.0025 106. (0.00018) RY ( 4) O 7 s( 0.00%)p 1.00( 2.20%)d44.47( 97.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 -0.1479 0.0000 0.9798 0.1344 0.0000 0.0000 107. (0.00012) RY ( 5) O 7 s( 62.23%)p 0.09( 5.86%)d 0.51( 31.91%) 0.0000 0.0064 -0.5039 0.6070 -0.0174 -0.2384 -0.0049 0.0376 0.0000 0.0000 0.4994 0.0000 0.0000 -0.2510 0.0816 108. (0.00007) RY ( 6) O 7 s( 2.55%)p 1.09( 2.78%)d37.07( 94.66%) 109. (0.00003) RY ( 7) O 7 s( 13.48%)p 3.42( 46.10%)d 3.00( 40.43%) 110. (0.00003) RY ( 8) O 7 s( 71.62%)p 0.06( 4.12%)d 0.34( 24.27%) 111. (0.00003) RY ( 9) O 7 s( 0.00%)p 1.00( 1.80%)d54.61( 98.20%) 112. (0.00001) RY (10) O 7 s( 1.33%)p 2.08( 2.77%)d72.11( 95.90%) 113. (0.00269) RY ( 1) C 8 s( 24.94%)p 2.57( 63.99%)d 0.44( 11.07%) 0.0000 -0.0088 0.4983 -0.0327 -0.0115 0.7090 -0.0397 -0.3680 0.0000 0.0000 0.1697 0.0000 0.0000 -0.2808 0.0556 114. (0.00154) RY ( 2) C 8 s( 0.00%)p 1.00( 65.16%)d 0.53( 34.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0259 0.8068 0.0000 -0.1164 -0.5787 0.0000 0.0000 115. (0.00126) RY ( 3) C 8 s( 9.32%)p 8.25( 76.85%)d 1.48( 13.83%) 0.0000 0.0140 0.2904 0.0931 -0.0383 0.0796 -0.0266 0.8718 0.0000 0.0000 0.1497 0.0000 0.0000 -0.3179 0.1217 116. (0.00079) RY ( 4) C 8 s( 0.40%)p71.35( 28.44%)d99.99( 71.16%) 0.0000 0.0006 -0.0445 0.0448 0.0245 0.4628 0.0084 0.2636 0.0000 0.0000 0.1647 0.0000 0.0000 0.7840 -0.2643 117. (0.00059) RY ( 5) C 8 s( 0.00%)p 1.00( 3.30%)d29.26( 96.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.1818 0.0000 0.9817 0.0560 0.0000 0.0000 118. (0.00026) RY ( 6) C 8 s( 2.49%)p 6.28( 15.63%)d32.89( 81.89%) 0.0000 0.0031 0.1554 0.0272 0.0390 -0.3658 0.0048 -0.1445 0.0000 0.0000 0.9014 0.0000 0.0000 0.0796 -0.0048 119. (0.00007) RY ( 7) C 8 s( 0.00%)p 1.00( 31.67%)d 2.16( 68.33%) 120. (0.00004) RY ( 8) C 8 s( 77.32%)p 0.12( 9.24%)d 0.17( 13.44%) 121. (0.00001) RY ( 9) C 8 s( 8.62%)p 0.05( 0.46%)d10.55( 90.93%) 122. (0.00000) RY (10) C 8 s( 76.81%)p 0.08( 5.89%)d 0.23( 17.30%) 123. (0.00223) RY ( 1) C 9 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0242 0.9571 0.0000 -0.0685 0.2804 0.0000 0.0000 124. (0.00220) RY ( 2) C 9 s( 2.58%)p36.80( 95.12%)d 0.89( 2.30%) 0.0000 -0.0022 0.1607 0.0029 0.0063 0.8646 0.0196 0.4508 0.0000 0.0000 -0.0104 0.0000 0.0000 -0.1406 0.0557 125. (0.00031) RY ( 3) C 9 s( 7.99%)p11.33( 90.50%)d 0.19( 1.51%) 0.0000 0.0084 -0.1861 0.2125 0.0302 -0.4092 -0.0291 0.8578 0.0000 0.0000 -0.1030 0.0000 0.0000 0.0038 -0.0672 126. (0.00011) RY ( 4) C 9 s( 75.18%)p 0.04( 2.89%)d 0.29( 21.93%) 0.0000 0.0046 0.8325 0.2423 0.0022 -0.1690 0.0066 -0.0154 0.0000 0.0000 -0.4566 0.0000 0.0000 -0.1032 -0.0140 127. (0.00004) RY ( 5) C 9 s( 5.88%)p 0.27( 1.60%)d15.74( 92.52%) 128. (0.00001) RY ( 6) C 9 s( 0.00%)p 1.00( 1.83%)d53.52( 98.17%) 129. (0.00000) RY ( 7) C 9 s( 17.26%)p 0.28( 4.83%)d 4.51( 77.91%) 130. (0.00000) RY ( 8) C 9 s( 0.00%)p 1.00( 6.60%)d14.15( 93.40%) 131. (0.00000) RY ( 9) C 9 s( 57.25%)p 0.06( 3.68%)d 0.68( 39.06%) 132. (0.00000) RY (10) C 9 s( 33.80%)p 0.05( 1.64%)d 1.91( 64.55%) 133. (0.00043) RY ( 1) H 10 s(100.00%) 0.0003 1.0000 134. (0.00080) RY ( 1) H 11 s(100.00%) -0.0009 1.0000 135. (0.00080) RY ( 1) H 12 s(100.00%) -0.0009 1.0000 136. (0.00162) RY ( 1) H 13 s(100.00%) -0.0035 1.0000 137. (0.00162) RY ( 1) H 14 s(100.00%) -0.0035 1.0000 138. (0.00076) RY ( 1) H 15 s(100.00%) -0.0023 1.0000 139. (0.00119) RY ( 1) H 16 s(100.00%) -0.0031 1.0000 140. (0.00056) RY ( 1) H 17 s(100.00%) -0.0007 1.0000 141. (0.00067) RY ( 1) H 18 s(100.00%) -0.0009 1.0000 142. (0.00056) RY ( 1) H 19 s(100.00%) -0.0007 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 =============================================================================== 9. LP ( 1) O 5 -- -- 90.0 143.4 -- -- -- -- 10. LP ( 2) O 5 -- -- 0.5 311.8 -- -- -- -- 11. LP ( 1) O 7 -- -- 90.0 266.8 -- -- -- -- 12. BD ( 1) C 1- C 2 90.0 26.2 -- -- -- 90.0 207.4 1.2 17. BD ( 2) C 2- C 3 90.0 330.7 1.3 338.4 88.7 179.2 103.4 89.5 21. BD ( 1) C 4- O 5 90.0 88.9 90.0 85.8 3.1 90.0 271.0 2.1 22. BD ( 1) C 4- O 7 90.0 326.0 90.0 329.1 3.1 90.0 144.3 1.7 23. BD ( 2) C 4- O 7 90.0 326.0 2.7 327.5 87.3 179.5 114.7 89.6 24. BD ( 1) O 5- H 6 90.0 23.2 90.0 24.9 1.6 -- -- -- 25. BD ( 1) O 7- C 8 90.0 23.1 90.0 26.4 3.3 -- -- -- 26. BD ( 1) C 8- C 9 90.0 310.3 90.0 309.2 1.0 -- -- -- 27. BD ( 1) C 8- H 13 145.4 81.5 145.9 83.7 1.3 -- -- -- 28. BD ( 1) C 8- H 14 34.6 81.5 34.1 83.7 1.3 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 7:- C 4-: O 5 52.7/47.3 4.2139 23 10 34 35 10 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 9. LP ( 1) O 5 39. BD*( 1) C 3- C 4 0.84 1.02 0.026 9. LP ( 1) O 5 42. BD*( 1) C 4- O 7 10.28 0.97 0.089 9. LP ( 1) O 5 82. RY ( 1) C 4 2.65 1.35 0.053 9. LP ( 1) O 5 84. RY ( 3) C 4 0.73 2.79 0.040 10. LP ( 2) O 5 43. BD*( 2) C 4- O 7 74.15 0.29 0.131 10. LP ( 2) O 5 83. RY ( 2) C 4 1.55 2.37 0.054 10. LP ( 2) O 5 85. RY ( 4) C 4 1.57 2.28 0.054 10. LP ( 2) O 5 89. RY ( 8) C 4 0.57 0.95 0.021 11. LP ( 1) O 7 39. BD*( 1) C 3- C 4 1.15 0.98 0.030 11. LP ( 1) O 7 41. BD*( 1) C 4- O 5 11.99 0.88 0.092 11. LP ( 1) O 7 46. BD*( 1) C 8- C 9 1.20 0.91 0.030 11. LP ( 1) O 7 47. BD*( 1) C 8- H 13 0.63 0.95 0.022 11. LP ( 1) O 7 48. BD*( 1) C 8- H 14 0.63 0.95 0.022 11. LP ( 1) O 7 49. BD*( 1) C 9- H 10 0.50 1.00 0.020 11. LP ( 1) O 7 82. RY ( 1) C 4 3.11 1.31 0.057 11. LP ( 1) O 7 84. RY ( 3) C 4 1.13 2.75 0.050 11. LP ( 1) O 7 113. RY ( 1) C 8 0.84 1.52 0.032 11. LP ( 1) O 7 115. RY ( 3) C 8 0.51 1.39 0.024 12. BD ( 1) C 1- C 2 36. BD*( 1) C 2- C 3 1.17 1.18 0.033 12. BD ( 1) C 1- C 2 39. BD*( 1) C 3- C 4 3.13 1.02 0.050 12. BD ( 1) C 1- C 2 72. RY ( 1) C 3 1.78 1.74 0.050 13. BD ( 1) C 1- H 17 36. BD*( 1) C 2- C 3 1.54 1.07 0.036 13. BD ( 1) C 1- H 17 37. BD*( 2) C 2- C 3 5.91 0.48 0.047 13. BD ( 1) C 1- H 17 64. RY ( 3) C 2 0.70 1.64 0.030 14. BD ( 1) C 1- H 18 38. BD*( 1) C 2- H 16 3.03 0.93 0.047 14. BD ( 1) C 1- H 18 63. RY ( 2) C 2 0.71 1.34 0.028 15. BD ( 1) C 1- H 19 36. BD*( 1) C 2- C 3 1.54 1.07 0.036 15. BD ( 1) C 1- H 19 37. BD*( 2) C 2- C 3 5.91 0.48 0.047 15. BD ( 1) C 1- H 19 64. RY ( 3) C 2 0.70 1.64 0.030 16. BD ( 1) C 2- C 3 32. BD*( 1) C 1- C 2 0.78 1.08 0.026 16. BD ( 1) C 2- C 3 38. BD*( 1) C 2- H 16 0.71 1.11 0.025 16. BD ( 1) C 2- C 3 39. BD*( 1) C 3- C 4 1.25 1.10 0.033 16. BD ( 1) C 2- C 3 40. BD*( 1) C 3- H 15 1.89 1.11 0.041 16. BD ( 1) C 2- C 3 42. BD*( 1) C 4- O 7 2.23 1.04 0.043 16. BD ( 1) C 2- C 3 52. RY ( 1) C 1 1.39 1.41 0.039 16. BD ( 1) C 2- C 3 82. RY ( 1) C 4 1.86 1.43 0.046 17. BD ( 2) C 2- C 3 33. BD*( 1) C 1- H 17 1.96 0.75 0.034 17. BD ( 2) C 2- C 3 35. BD*( 1) C 1- H 19 1.96 0.75 0.034 17. BD ( 2) C 2- C 3 37. BD*( 2) C 2- C 3 2.61 0.30 0.025 17. BD ( 2) C 2- C 3 43. BD*( 2) C 4- O 7 55.04 0.19 0.091 17. BD ( 2) C 2- C 3 53. RY ( 2) C 1 0.55 1.64 0.027 17. BD ( 2) C 2- C 3 85. RY ( 4) C 4 1.06 2.18 0.043 17. BD ( 2) C 2- C 3 89. RY ( 8) C 4 0.52 0.85 0.019 18. BD ( 1) C 2- H 16 34. BD*( 1) C 1- H 18 2.05 0.99 0.040 18. BD ( 1) C 2- H 16 39. BD*( 1) C 3- C 4 0.73 0.96 0.024 18. BD ( 1) C 2- H 16 40. BD*( 1) C 3- H 15 4.29 0.98 0.058 18. BD ( 1) C 2- H 16 52. RY ( 1) C 1 0.90 1.27 0.030 18. BD ( 1) C 2- H 16 72. RY ( 1) C 3 0.55 1.68 0.027 18. BD ( 1) C 2- H 16 73. RY ( 2) C 3 1.01 1.34 0.033 19. BD ( 1) C 3- C 4 32. BD*( 1) C 1- C 2 2.17 1.10 0.044 19. BD ( 1) C 3- C 4 36. BD*( 1) C 2- C 3 1.27 1.27 0.036 19. BD ( 1) C 3- C 4 44. BD*( 1) O 5- H 6 2.43 1.02 0.045 19. BD ( 1) C 3- C 4 45. BD*( 1) O 7- C 8 3.39 0.84 0.048 19. BD ( 1) C 3- C 4 62. RY ( 1) C 2 2.69 1.74 0.061 19. BD ( 1) C 3- C 4 92. RY ( 1) O 5 0.70 1.88 0.032 19. BD ( 1) C 3- C 4 103. RY ( 1) O 7 0.78 1.75 0.033 19. BD ( 1) C 3- C 4 105. RY ( 3) O 7 0.74 2.48 0.038 20. BD ( 1) C 3- H 15 36. BD*( 1) C 2- C 3 1.20 1.12 0.033 20. BD ( 1) C 3- H 15 38. BD*( 1) C 2- H 16 3.27 0.98 0.050 20. BD ( 1) C 3- H 15 41. BD*( 1) C 4- O 5 5.02 0.86 0.058 20. BD ( 1) C 3- H 15 42. BD*( 1) C 4- O 7 0.96 0.91 0.026 20. BD ( 1) C 3- H 15 62. RY ( 1) C 2 0.97 1.58 0.035 21. BD ( 1) C 4- O 5 40. BD*( 1) C 3- H 15 0.70 1.41 0.028 22. BD ( 1) C 4- O 7 36. BD*( 1) C 2- C 3 0.97 1.55 0.035 22. BD ( 1) C 4- O 7 72. RY ( 1) C 3 0.82 2.11 0.037 22. BD ( 1) C 4- O 7 124. RY ( 2) C 9 0.69 1.67 0.030 23. BD ( 2) C 4- O 7 37. BD*( 2) C 2- C 3 3.17 0.47 0.035 23. BD ( 2) C 4- O 7 43. BD*( 2) C 4- O 7 1.72 0.36 0.022 23. BD ( 2) C 4- O 7 47. BD*( 1) C 8- H 13 2.02 0.88 0.038 23. BD ( 2) C 4- O 7 48. BD*( 1) C 8- H 14 2.02 0.88 0.038 23. BD ( 2) C 4- O 7 117. RY ( 5) C 8 0.50 2.23 0.030 24. BD ( 1) O 5- H 6 39. BD*( 1) C 3- C 4 4.77 1.22 0.068 24. BD ( 1) O 5- H 6 42. BD*( 1) C 4- O 7 1.60 1.17 0.039 24. BD ( 1) O 5- H 6 82. RY ( 1) C 4 1.44 1.56 0.042 25. BD ( 1) O 7- C 8 39. BD*( 1) C 3- C 4 3.22 1.20 0.056 25. BD ( 1) O 7- C 8 41. BD*( 1) C 4- O 5 1.10 1.10 0.031 25. BD ( 1) O 7- C 8 49. BD*( 1) C 9- H 10 1.01 1.22 0.031 25. BD ( 1) O 7- C 8 82. RY ( 1) C 4 1.01 1.53 0.035 25. BD ( 1) O 7- C 8 84. RY ( 3) C 4 0.54 2.97 0.036 25. BD ( 1) O 7- C 8 88. RY ( 7) C 4 0.62 3.10 0.039 25. BD ( 1) O 7- C 8 124. RY ( 2) C 9 0.62 1.49 0.027 26. BD ( 1) C 8- C 9 42. BD*( 1) C 4- O 7 1.78 0.96 0.037 26. BD ( 1) C 8- C 9 47. BD*( 1) C 8- H 13 0.53 0.99 0.020 26. BD ( 1) C 8- C 9 48. BD*( 1) C 8- H 14 0.53 0.99 0.020 26. BD ( 1) C 8- C 9 103. RY ( 1) O 7 1.22 1.65 0.040 27. BD ( 1) C 8- H 13 43. BD*( 2) C 4- O 7 0.85 0.43 0.017 27. BD ( 1) C 8- H 13 44. BD*( 1) O 5- H 6 0.51 0.89 0.019 27. BD ( 1) C 8- H 13 50. BD*( 1) C 9- H 11 2.14 1.01 0.041 27. BD ( 1) C 8- H 13 104. RY ( 2) O 7 0.59 1.56 0.027 27. BD ( 1) C 8- H 13 123. RY ( 1) C 9 0.92 1.33 0.031 28. BD ( 1) C 8- H 14 43. BD*( 2) C 4- O 7 0.85 0.43 0.017 28. BD ( 1) C 8- H 14 44. BD*( 1) O 5- H 6 0.51 0.89 0.019 28. BD ( 1) C 8- H 14 51. BD*( 1) C 9- H 12 2.14 1.01 0.041 28. BD ( 1) C 8- H 14 104. RY ( 2) O 7 0.59 1.56 0.027 28. BD ( 1) C 8- H 14 123. RY ( 1) C 9 0.92 1.33 0.031 29. BD ( 1) C 9- H 10 45. BD*( 1) O 7- C 8 5.95 0.64 0.055 29. BD ( 1) C 9- H 10 116. RY ( 4) C 8 0.50 2.17 0.029 30. BD ( 1) C 9- H 11 45. BD*( 1) O 7- C 8 0.79 0.64 0.020 30. BD ( 1) C 9- H 11 47. BD*( 1) C 8- H 13 2.66 0.89 0.043 31. BD ( 1) C 9- H 12 45. BD*( 1) O 7- C 8 0.79 0.64 0.020 31. BD ( 1) C 9- H 12 48. BD*( 1) C 8- H 14 2.66 0.89 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H11O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.33680 2. CR ( 1) C 2 2.00000 -10.40156 3. CR ( 1) C 3 2.00000 -10.37718 4. CR ( 1) C 4 2.00000 -10.55236 5. CR ( 1) O 5 2.00000 -19.42148 6. CR ( 1) O 7 2.00000 -19.41332 7. CR ( 1) C 8 1.99999 -10.43648 8. CR ( 1) C 9 1.99999 -10.33436 9. LP ( 1) O 5 1.96442 -0.72244 42(v),82(v),39(v),84(v) 10. LP ( 2) O 5 1.76675 -0.54490 43(v),85(v),83(v),89(v) 11. LP ( 1) O 7 1.95155 -0.68371 41(v),82(v),46(v),39(v) 84(v),113(v),47(v),48(v) 115(v),49(r) 12. BD ( 1) C 1- C 2 1.98763 -0.72037 39(v),72(v),36(g) 13. BD ( 1) C 1- H 17 1.95671 -0.61379 37(v),36(v),64(v) 14. BD ( 1) C 1- H 18 1.99021 -0.61899 38(v),63(v) 15. BD ( 1) C 1- H 19 1.95671 -0.61379 37(v),36(v),64(v) 16. BD ( 1) C 2- C 3 1.98360 -0.80037 42(v),40(g),82(v),52(v) 39(g),32(g),38(g) 17. BD ( 2) C 2- C 3 1.76217 -0.44069 43(v),37(g),33(v),35(v) 85(v),53(v),89(v) 18. BD ( 1) C 2- H 16 1.98005 -0.66414 40(v),34(v),73(v),52(v) 39(v),72(v) 19. BD ( 1) C 3- C 4 1.97422 -0.81620 45(v),62(v),44(v),32(v) 36(g),103(v),105(v),92(v) 20. BD ( 1) C 3- H 15 1.97391 -0.66149 41(v),38(v),36(g),62(v) 42(v) 21. BD ( 1) C 4- O 5 1.99682 -1.09201 40(v) 22. BD ( 1) C 4- O 7 1.99431 -1.09106 36(v),72(v),124(r) 23. BD ( 2) C 4- O 7 1.97900 -0.61026 37(v),47(v),48(v),43(g) 117(v) 24. BD ( 1) O 5- H 6 1.98359 -0.92716 39(v),42(v),82(v) 25. BD ( 1) O 7- C 8 1.98498 -0.90509 39(v),41(v),82(v),49(v) 88(v),124(v),84(v) 26. BD ( 1) C 8- C 9 1.99087 -0.71603 42(v),103(v),47(g),48(g) 27. BD ( 1) C 8- H 13 1.98625 -0.68498 50(v),123(v),43(v),104(v) 44(r) 28. BD ( 1) C 8- H 14 1.98625 -0.68498 51(v),123(v),43(v),104(v) 44(r) 29. BD ( 1) C 9- H 10 1.97380 -0.61465 45(v),116(v) 30. BD ( 1) C 9- H 11 1.98700 -0.61543 47(v),45(v) 31. BD ( 1) C 9- H 12 1.98700 -0.61543 48(v),45(v) ------ non-Lewis ---------------------------------- 32. BD*( 1) C 1- C 2 0.00600 0.28357 33. BD*( 1) C 1- H 17 0.00611 0.30593 34. BD*( 1) C 1- H 18 0.00597 0.32191 35. BD*( 1) C 1- H 19 0.00611 0.30593 36. BD*( 1) C 2- C 3 0.01173 0.45645 37. BD*( 2) C 2- C 3 0.07517 -0.13704 38. BD*( 1) C 2- H 16 0.01516 0.31365 39. BD*( 1) C 3- C 4 0.02739 0.29745 40. BD*( 1) C 3- H 15 0.01436 0.31391 41. BD*( 1) C 4- O 5 0.04300 0.19371 42. BD*( 1) C 4- O 7 0.04003 0.24387 43. BD*( 2) C 4- O 7 0.46812 -0.25350 44. BD*( 1) O 5- H 6 0.01025 0.20562 45. BD*( 1) O 7- C 8 0.03979 0.02488 46. BD*( 1) C 8- C 9 0.00572 0.23116 47. BD*( 1) C 8- H 13 0.01661 0.26985 48. BD*( 1) C 8- H 14 0.01661 0.26985 49. BD*( 1) C 9- H 10 0.00319 0.31606 50. BD*( 1) C 9- H 11 0.00570 0.32141 51. BD*( 1) C 9- H 12 0.00570 0.32141 52. RY ( 1) C 1 0.00309 0.60867 53. RY ( 2) C 1 0.00051 1.19900 54. RY ( 3) C 1 0.00035 0.60026 55. RY ( 4) C 1 0.00002 2.22372 56. RY ( 5) C 1 0.00001 1.56813 57. RY ( 6) C 1 0.00000 1.15748 58. RY ( 7) C 1 0.00000 2.91072 59. RY ( 8) C 1 0.00000 1.72949 60. RY ( 9) C 1 0.00000 1.74006 61. RY (10) C 1 0.00000 2.31175 62. RY ( 1) C 2 0.00481 0.92012 63. RY ( 2) C 2 0.00157 0.72405 64. RY ( 3) C 2 0.00132 1.02526 65. RY ( 4) C 2 0.00035 1.63023 66. RY ( 5) C 2 0.00010 2.24450 67. RY ( 6) C 2 0.00006 1.16302 68. RY ( 7) C 2 0.00005 1.59136 69. RY ( 8) C 2 0.00001 3.47712 70. RY ( 9) C 2 0.00000 1.60260 71. RY (10) C 2 0.00000 1.95098 72. RY ( 1) C 3 0.00494 1.01859 73. RY ( 2) C 3 0.00281 0.68081 74. RY ( 3) C 3 0.00086 0.49327 75. RY ( 4) C 3 0.00039 1.14739 76. RY ( 5) C 3 0.00011 1.70323 77. RY ( 6) C 3 0.00008 2.85094 78. RY ( 7) C 3 0.00005 2.02129 79. RY ( 8) C 3 0.00004 3.08284 80. RY ( 9) C 3 0.00002 1.60760 81. RY (10) C 3 0.00000 2.05354 82. RY ( 1) C 4 0.01327 0.62949 83. RY ( 2) C 4 0.00560 1.82955 84. RY ( 3) C 4 0.00267 2.06680 85. RY ( 4) C 4 0.00187 1.73662 86. RY ( 5) C 4 0.00174 2.06469 87. RY ( 6) C 4 0.00123 1.20337 88. RY ( 7) C 4 0.00071 2.19357 89. RY ( 8) C 4 0.00019 0.40905 90. RY ( 9) C 4 0.00015 1.96245 91. RY (10) C 4 0.00001 2.07873 92. RY ( 1) O 5 0.00114 1.06547 93. RY ( 2) O 5 0.00075 0.79640 94. RY ( 3) O 5 0.00013 1.93334 95. RY ( 4) O 5 0.00009 1.58364 96. RY ( 5) O 5 0.00005 1.48917 97. RY ( 6) O 5 0.00004 1.31861 98. RY ( 7) O 5 0.00001 2.02585 99. RY ( 8) O 5 0.00000 2.68496 100. RY ( 9) O 5 0.00000 3.00163 101. RY (10) O 5 0.00000 1.67118 102. RY ( 1) H 6 0.00073 0.49563 103. RY ( 1) O 7 0.00314 0.93849 104. RY ( 2) O 7 0.00171 0.87932 105. RY ( 3) O 7 0.00115 1.65988 106. RY ( 4) O 7 0.00018 1.73946 107. RY ( 5) O 7 0.00012 2.45372 108. RY ( 6) O 7 0.00007 2.12202 109. RY ( 7) O 7 0.00003 1.52973 110. RY ( 8) O 7 0.00003 3.46507 111. RY ( 9) O 7 0.00003 1.66798 112. RY (10) O 7 0.00001 1.86855 113. RY ( 1) C 8 0.00269 0.83834 114. RY ( 2) C 8 0.00154 1.17738 115. RY ( 3) C 8 0.00126 0.70422 116. RY ( 4) C 8 0.00079 1.55112 117. RY ( 5) C 8 0.00059 1.61609 118. RY ( 6) C 8 0.00026 1.78667 119. RY ( 7) C 8 0.00007 1.38361 120. RY ( 8) C 8 0.00004 2.18412 121. RY ( 9) C 8 0.00001 1.98275 122. RY (10) C 8 0.00000 2.95244 123. RY ( 1) C 9 0.00223 0.64842 124. RY ( 2) C 9 0.00220 0.58221 125. RY ( 3) C 9 0.00031 0.59202 126. RY ( 4) C 9 0.00011 1.44208 127. RY ( 5) C 9 0.00004 1.95745 128. RY ( 6) C 9 0.00001 1.80411 129. RY ( 7) C 9 0.00000 1.79565 130. RY ( 8) C 9 0.00000 1.70243 131. RY ( 9) C 9 0.00000 2.99012 132. RY (10) C 9 0.00000 2.46363 133. RY ( 1) H 10 0.00043 0.52037 134. RY ( 1) H 11 0.00080 0.51694 135. RY ( 1) H 12 0.00080 0.51694 136. RY ( 1) H 13 0.00162 0.46586 137. RY ( 1) H 14 0.00162 0.46586 138. RY ( 1) H 15 0.00076 0.44778 139. RY ( 1) H 16 0.00119 0.46259 140. RY ( 1) H 17 0.00056 0.52118 141. RY ( 1) H 18 0.00067 0.52561 142. RY ( 1) H 19 0.00056 0.52118 ------------------------------- Total Lewis 61.09775 ( 98.5448%) Valence non-Lewis 0.82271 ( 1.3269%) Rydberg non-Lewis 0.07954 ( 0.1283%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 5 2 7 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 16 S 3 4 S 3 15 S 4 5 D 4 7 S 5 6 S 7 8 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3082358 words of 99926965 available 62 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 144 bonding pattern(s); 5 were retained Delocalization list threshold set to 1.22 kcal/mol for reference 1 Delocalization list threshold set to 1.50 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Delocalization list threshold set to 5.53 kcal/mol for reference 5 Reference 1: rho*=1.49889, f(w)=0.92157 converged after 64 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 2: rho*=1.17948, f(w)=0.96933 converged after 64 iterations Reference 3: rho*=0.95094, f(w)=0.96242 converged after 78 iterations Reference 4: rho*=0.90225, f(w)=0.95737 converged after 74 iterations Reference 5: rho*=1.49630, f(w)=0.92472 converged after 37 iterations Warning: reference structure has lower weight than 1 of the secondaries Multi-ref( 5): D(W)=0.03783, F(W)=0.10892 converged after 230 iterations 2 reference structures have low weight (<35.0% of 26.6%); discarded Multi-ref( 3): D(W)=0.03743, F(W)=0.11838 converged after 233 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.20874 1.49889 0.09091 0.92157 0.92334 0.92334 3 0.34962 0.95094 0.05546 0.96242 0.97529 0.97529 4 0.44164 0.90225 0.05003 0.95737 0.97076 0.97076 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. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 0 3. C 0 2 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 4. C 0 0 1 0 1 0 2 0 0 0 0 0 0 0 0 0 0 5. O 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 7. O 0 0 0 2 0 0 1 1 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 9. C 0 0 0 0 0 0 0 1 0 1 1 1 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 0 0 1 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 15. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 1 0 0 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. C 0 0 3. C 0 0 4. C 0 0 5. O 0 0 6. H 0 0 7. O 0 0 8. C 0 0 9. C 0 0 10. H 0 0 11. H 0 0 12. H 0 0 13. H 0 0 14. H 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*(2) 30.94 2*(2) 25.01 C 4- O 5, ( C 4- O 7), ( O 5), O 7 3* 14.22 ( C 2- C 3), C 3- C 4, ( C 4- O 7), O 7 4 6.49 ( C 4- O 7), O 7 5 2.33 ( C 2- C 3), C 4- O 5, ( C 4- O 7), C 3, ( O 5), O 7 6 2.20 ( C 2- C 3), C 3 7 0.91 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 3 8 0.91 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 3 9 0.76 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 3- C 4, ( C 4- O 7), O 7 10 0.76 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 3- C 4, ( C 4- O 7), O 7 11 0.72 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 4- O 5, ( C 4- O 7), C 3, ( O 5), O 7 12 0.72 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 4- O 5, ( C 4- O 7), C 3, ( O 5), O 7 13 0.71 ( C 4- O 5), C 4- O 7, O 5, ( O 7) 14 0.60 ( O 7- C 8), C 8- C 9, ( C 9- H 10), O 7 15 0.58 C 4- O 5, C 4- O 5, ( C 4- O 7), ( C 4- O 7), ( O 5), ( O 5), O 7, O 7 16 0.48 C 4- O 5, ( C 4- O 7), ( O 7- C 8), C 8- C 9, ( C 9- H 10), ( O 5), O 7, O 7 17 0.46 ( C 2- C 3), C 3- C 4, ( C 4- O 5), O 5 18 0.42 ( C 2- C 3), C 3- C 4, ( C 4- O 7), O 7- C 8, ( C 8- H 13), H 13 19 0.42 ( C 2- C 3), C 3- C 4, ( C 4- O 7), O 7- C 8, ( C 8- H 14), H 14 20 0.36 ( C 2- C 3), C 3- C 4, C 4- O 5, ( C 4- O 7), ( C 4- O 7), ( O 5), O 7, O 7 21 0.31 ( C 2- C 3), C 3- C 4, ( C 4- O 7), ( O 7- C 8), C 8- C 9, ( C 9- H 10), O 7, O 7 22 0.26 ( C 3- C 4), C 4- O 7, ( O 7- C 8), C 8 23 0.25 ( C 3- C 4), C 4- O 5, ( O 5- H 6), C 3 24 0.25 C 8- C 9, ( C 8- H 13), ( C 9- H 11), H 13 25 0.25 C 8- C 9, ( C 8- H 14), ( C 9- H 12), H 14 26 0.25 C 2- C 3, ( C 2- H 16), ( C 3- H 15), H 16 27 0.23 C 3- C 4, ( C 3- H 15), ( C 4- O 5), O 5 28 0.23 C 4- O 5, ( C 4- O 7), C 8- C 9, ( C 8- H 13), ( C 9- H 11), ( O 5), O 7, H 13 29 0.23 C 4- O 5, ( C 4- O 7), C 8- C 9, ( C 8- H 14), ( C 9- H 12), ( O 5), O 7, H 14 30 0.21 C 8- C 9, ( C 8- H 13), ( C 9- H 11), H 11 31 0.21 C 8- C 9, ( C 8- H 14), ( C 9- H 12), H 12 32 0.21 ( C 3- C 4), C 4- O 5, ( O 5- H 6), H 6 33 0.21 ( C 3- C 4), C 4- O 5, C 4- O 5, ( C 4- O 7), ( O 5- H 6), C 3, ( O 5), O 7 34 0.20 ( C 3- C 4), C 4- O 5, ( O 7- C 8), ( O 5), O 7, C 8 35 0.20 C 1- C 2, ( C 1- H 18), ( C 2- H 16), H 18 36 0.19 ( C 2- C 3), ( C 3- H 15), C 3, H 15 37 0.19 C 2- C 3, ( C 2- H 16), ( C 3- H 15), C 4- O 5, ( C 4- O 7), ( O 5), O 7, H 16 38 0.18 O 7- C 8, ( C 8- C 9), ( O 7), C 9 39 0.18 C 2- C 3, ( C 2- H 16), ( C 3- H 15), H 15 40 0.18 C 3- C 4, ( C 3- H 15), ( C 4- O 7), O 7 41 0.18 ( C 2- H 16), C 3- C 4, ( C 3- H 15), ( C 4- O 7), O 7, H 16 42 0.17 C 4- O 5, ( C 4- O 7), C 8- C 9, ( C 8- H 13), ( C 9- H 11), ( O 5), O 7, H 11 43 0.17 C 4- O 5, ( C 4- O 7), C 8- C 9, ( C 8- H 14), ( C 9- H 12), ( O 5), O 7, H 12 44 0.17 ( C 3- C 4), C 4- O 5, C 4- O 5, ( C 4- O 7), ( O 5- H 6), ( O 5), H 6, O 7 45 0.16 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 46 0.16 ( C 4- O 7), O 7- C 8, ( C 8- H 13), H 13 47 0.16 ( C 4- O 7), O 7- C 8, ( C 8- H 14), H 14 48 0.16 ( C 2- C 3), ( C 3- H 15), C 4- O 5, ( C 4- O 7), C 3, ( O 5), O 7, H 15 49 0.15 C 1- C 2, ( C 1- H 18), ( C 2- H 16), C 4- O 5, ( C 4- O 7), ( O 5), O 7, H 18 50 0.15 C 1- C 2, ( C 1- H 18), ( C 2- H 16), H 16 51 0.15 C 2- C 3, ( C 2- H 16), ( C 3- H 15), C 4- O 5, ( C 4- O 7), ( O 5), O 7, H 15 52 0.14 C 4- O 5, ( C 4- O 7), O 7- C 8, ( C 8- C 9), ( O 5), C 9 53 0.14 ( C 4- O 7), O 7- C 8, ( C 8- C 9), C 4 54 0.13 ( O 7- C 8), C 8- C 9, ( C 9- H 10), H 10 55 0.12 ( C 3- C 4), C 4- O 7, C 3, ( O 7) 56 0.12 C 1- C 2, ( C 1- H 18), ( C 2- H 16), C 4- O 5, ( C 4- O 7), ( O 5), O 7, H 16 57 0.12 C 4- O 5, ( C 4- O 7), ( C 4- O 7), O 7- C 8, ( C 8- C 9), C 4, ( O 5), O 7 58 0.11 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- O 5, ( C 4- O 7), C 4, ( O 5), O 7 59 0.11 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 60 0.11 C 4- O 5, ( C 4- O 7), ( O 7- C 8), C 8- C 9, ( C 9- H 10), ( O 5), O 7, H 10 61 0.11 ( C 2- C 3), ( O 7- C 8), C 3, O 7 62 0.11 ( C 2- C 3), ( C 2- C 3), ( C 4- O 7), C 2, C 3, O 7 63 0.11 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 4- O 5, ( C 4- O 7), ( O 5), O 7, H 17 64 0.11 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 4- O 5, ( C 4- O 7), ( O 5), O 7, H 19 65 0.10 ( C 2- H 16), C 3- C 4, ( C 3- H 15), ( C 4- O 7), O 7, H 15 66 0.10 ( C 2- C 3), C 3- C 4, ( C 4- O 7), C 8- C 9, ( C 8- H 13), ( C 9- H 11), O 7, H 11 67 0.10 ( C 2- C 3), C 3- C 4, ( C 4- O 7), C 8- C 9, ( C 8- H 14), ( C 9- H 12), O 7, H 12 68-106 1.96 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0024 1.0520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0520 0.0033 1.7332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9660 --- 1.4929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0861 --- 0.2403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.7332 0.0969 1.1679 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4929 --- 1.0202 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2403 --- 0.1476 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.1679 0.0085 1.3380 0.0000 1.4138 0.0000 0.0000 c 0.0000 0.0000 1.0202 --- 0.7170 0.0000 0.7587 0.0000 0.0000 i 0.0000 0.0000 0.1476 --- 0.6210 0.0000 0.6551 0.0000 0.0000 5. O t 0.0000 0.0000 0.0000 1.3380 1.6734 0.9886 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7170 --- 0.4509 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.6210 --- 0.5376 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9886 0.0046 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.4509 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.5376 --- 0.0000 0.0000 0.0000 7. O t 0.0000 0.0000 0.0000 1.4138 0.0000 0.0000 1.5894 0.9942 0.0000 c 0.0000 0.0000 0.0000 0.7587 0.0000 0.0000 --- 0.5479 0.0000 i 0.0000 0.0000 0.0000 0.6551 0.0000 0.0000 --- 0.4463 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9942 0.0053 1.0292 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5479 --- 0.9358 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4463 --- 0.0934 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0292 0.0033 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9358 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0934 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9836 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7200 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2636 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9904 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7286 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2618 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9904 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7286 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2618 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9840 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7386 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2454 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9840 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7386 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2454 0.0000 15. H t 0.0000 0.0000 0.9800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.9821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2721 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 0.9741 0.9926 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7020 0.7303 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2721 0.2623 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9821 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7250 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2571 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9800 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6998 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2802 0.0000 0.0000 0.0000 4. 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 5. 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 6. 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 7. 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 8. C t 0.0000 0.0000 0.0000 0.9840 0.9840 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7386 0.7386 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2454 0.2454 0.0000 0.0000 0.0000 0.0000 9. C t 0.9836 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7200 0.7286 0.7286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2636 0.2618 0.2618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0025 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 0.0048 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 0.0048 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. H t 0.0000 0.0000 0.0000 0.0112 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.0112 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 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 0.0020 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 0.0043 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 0.9741 c 0.7020 i 0.2721 2. C 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. O t 0.0000 c 0.0000 i 0.0000 6. H t 0.0000 c 0.0000 i 0.0000 7. O t 0.0000 c 0.0000 i 0.0000 8. C t 0.0000 c 0.0000 i 0.0000 9. C 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. H t 0.0000 c 0.0000 i 0.0000 14. H 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 0.0020 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9928 3.1003 0.8925 2. C 3.7673 3.1838 0.5835 3. C 3.8811 3.2129 0.6681 4. C 3.9197 2.4959 1.4238 5. O 2.3266 1.1680 1.1586 6. H 0.9886 0.4509 0.5376 7. O 2.4080 1.3066 1.1014 8. C 3.9914 2.9609 1.0304 9. C 3.9937 3.1130 0.8807 10. H 0.9836 0.7200 0.2636 11. H 0.9904 0.7286 0.2618 12. H 0.9904 0.7286 0.2618 13. H 0.9840 0.7386 0.2454 14. H 0.9840 0.7386 0.2454 15. H 0.9800 0.6998 0.2802 16. H 0.9821 0.7250 0.2571 17. H 0.9741 0.7020 0.2721 18. H 0.9926 0.7303 0.2623 19. H 0.9741 0.7020 0.2721 $NRTSTR STR ! Wgt = 30.94% LONE 5 2 7 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 16 S 3 4 S 3 15 S 4 5 D 4 7 S 5 6 S 7 8 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt = 25.01% LONE 5 1 7 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 16 S 3 4 S 3 15 D 4 5 S 4 7 S 5 6 S 7 8 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END STR ! Wgt = 14.22% LONE 5 2 7 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 16 D 3 4 S 3 15 S 4 5 S 4 7 S 5 6 S 7 8 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END $END Maximum scratch memory used by NBO was 3380197 words (25.79 MB) Maximum scratch memory used by G09NBO was 113236 words (0.86 MB) Read Unf file /scratch/webmo-13362/351354/Gau-15588.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H11O2(+1) protonated ethyl 2-butenoate NAtoms= 19 NBasis= 142 NBsUse= 142 ICharg= 1 Multip= 1 NE= 62 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= -385.448172330 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C6H11O2(1+)\BESSELMAN\24-Mar-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\C6H11O2(+1) protonated ethyl 2-butenoate\\1,1\C\C,1,1.482480761\C ,2,1.356102277,1,124.5377398\C,3,1.42970562,2,122.2657675,1,180.,0\O,4 ,1.310269005,3,119.5297649,2,0.,0\H,5,0.975302274,4,114.3107859,3,180. ,0\O,4,1.291599206,3,117.6020689,2,180.,0\C,7,1.482302674,4,122.940952 1,3,180.,0\C,8,1.512446807,7,107.1837138,4,180.,0\H,9,1.09458225,8,108 .575117,7,180.,0\H,9,1.092912543,8,110.9625441,7,-60.92224725,0\H,9,1. 092912543,8,110.9625441,7,60.92224725,0\H,8,1.095615672,7,107.3160032, 4,-59.55406073,0\H,8,1.095615672,7,107.3160032,4,59.55406073,0\H,3,1.0 84879903,2,122.3268692,1,0.,0\H,2,1.089462705,1,116.7623227,3,180.,0\H ,1,1.099084531,2,109.6589668,3,-122.2508167,0\H,1,1.092097762,2,113.01 43075,3,0.,0\H,1,1.099084531,2,109.6589668,3,122.2508167,0\\Version=EM 64L-G09RevD.01\State=1-A'\HF=-385.4481723\RMSD=2.797e-09\Dipole=-0.487 6112,0.,0.5481049\Quadrupole=-3.0433076,-10.5870985,13.6304061,0.,7.51 91283,0.\PG=CS [SG(C6H5O2),X(H6)]\\@ NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 1 minutes 40.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 24 10:01:47 2019.