Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611655/Gau-23684.inp" -scrdir="/scratch/webmo-13362/611655/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23685. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-May-2021 ****************************************** %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=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------------------- C6H13(+1) primary cation C1 --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 8 B11 7 A10 2 D9 0 H 8 B12 7 A11 2 D10 0 H 7 B13 2 A12 1 D11 0 H 7 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 1.53453 B2 1.5378 B3 1.09604 B4 1.09399 B5 1.09604 B6 1.55468 B7 1.67967 B8 1.4 B9 1.08788 B10 1.08778 B11 1.08583 B12 1.08574 B13 1.11231 B14 1.09277 B15 1.09863 B16 1.09529 B17 1.09609 B18 1.09401 A1 111.63666 A2 111.97914 A3 109.60406 A4 111.41719 A5 111.05617 A6 110.07574 A7 75.42022 A8 121.63328 A9 121.00137 A10 109.67816 A11 109.17241 A12 106.33215 A13 117.01841 A14 109.47211 A15 113.05098 A16 111.0839 A17 109.42548 D1 -176.52625 D2 -57.06239 D3 61.80103 D4 121.30112 D5 65.20764 D6 123.63899 D7 92.26617 D8 -92.62931 D9 -119.85121 D10 7.81562 D11 -166.33935 D12 -51.35828 D13 -120.30173 D14 177.6941 D15 -60.37155 D16 58.1822 1 tetrahedral angles replaced. 1 tetrahedral angles replaced. 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 1.534530 3 6 0 1.429445 0.000000 2.101546 4 1 0 1.436685 -0.061584 3.195829 5 1 0 1.977250 -0.864926 1.716017 6 1 0 1.979251 0.899251 1.800936 7 6 0 -0.753779 1.239694 2.093100 8 6 0 -2.380558 1.158448 1.682880 9 6 0 -2.374034 1.265854 3.078741 10 1 0 -2.436186 2.230906 3.577040 11 1 0 -2.385794 0.379305 3.708946 12 1 0 -2.649796 2.022131 1.082397 13 1 0 -2.587390 0.191431 1.234617 14 1 0 -0.496421 1.301663 3.173450 15 1 0 -0.458238 2.217199 1.704141 16 1 0 -0.522616 -0.894287 1.900740 17 1 0 -1.007023 -0.040550 -0.428861 18 1 0 0.505601 0.888991 -0.394301 19 1 0 0.543949 -0.876692 -0.363846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534530 0.000000 3 C 2.541616 1.537797 0.000000 4 H 3.504451 2.197218 1.096038 0.000000 5 H 2.757232 2.165768 1.093992 1.768449 0.000000 6 H 2.823023 2.190218 1.096040 1.778568 1.766220 7 C 2.546780 1.554677 2.510653 2.776232 3.468448 8 C 3.137060 2.651616 4.004174 4.283554 4.804751 9 C 4.088651 3.102098 4.125985 4.037002 5.032983 10 H 4.869000 3.883785 4.700758 4.516631 5.703157 11 H 4.426304 3.250226 4.157362 3.881883 4.955404 12 H 3.504571 3.363757 4.665607 5.050523 5.490549 13 H 2.873241 2.611739 4.113779 4.483698 4.709944 14 H 3.465768 2.151004 2.559739 2.365553 3.596841 15 H 2.833734 2.270401 2.938920 3.317939 3.928261 16 H 2.164646 1.098629 2.156528 2.491888 2.506853 17 H 1.095290 2.206954 3.512973 4.371559 3.766428 18 H 1.096089 2.183192 2.805895 3.828778 3.113746 19 H 1.094007 2.160625 2.762399 3.759343 2.525929 6 7 8 9 10 6 H 0.000000 7 C 2.769605 0.000000 8 C 4.369102 1.679670 0.000000 9 C 4.551733 1.896681 1.400002 0.000000 10 H 4.942057 2.452565 2.177407 1.087883 0.000000 11 H 4.792125 2.452489 2.170721 1.087781 1.856978 12 H 4.817181 2.286615 1.085826 2.152530 2.512461 13 H 4.655742 2.279908 1.085745 2.144924 3.109545 14 H 2.859140 1.112308 2.406716 1.880341 2.188393 15 H 2.772672 1.092772 2.194703 2.542609 2.724008 16 H 3.079947 2.155067 2.777253 3.079229 4.029711 17 H 3.843573 2.839620 2.789919 3.984806 4.821749 18 H 2.644015 2.810016 3.566119 4.527289 5.121171 19 H 3.146481 3.492816 4.108968 4.995651 5.836861 11 12 13 14 15 11 H 0.000000 12 H 3.109233 0.000000 13 H 2.489627 1.838078 0.000000 14 H 2.169615 3.086843 3.060039 0.000000 15 H 3.333553 2.286382 2.976152 1.731628 0.000000 16 H 2.891899 3.701362 2.426066 2.538242 3.118356 17 H 4.381636 3.039286 2.306195 3.878001 3.154091 18 H 5.045451 3.663493 3.564626 3.728699 2.663941 19 H 5.171900 4.549154 3.674405 4.282529 3.853973 16 17 18 19 16 H 0.000000 17 H 2.527956 0.000000 18 H 3.082941 1.775745 0.000000 19 H 2.503242 1.763200 1.766361 0.000000 Stoichiometry C6H13(1+) Framework group C1[X(C6H13)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381771 1.355624 0.021059 2 6 0 0.828572 -0.035478 -0.315973 3 6 0 1.845418 -1.143298 0.005865 4 1 0 1.480166 -2.133685 -0.289133 5 1 0 2.776180 -0.956435 -0.537811 6 1 0 2.086911 -1.166686 1.074714 7 6 0 -0.480829 -0.321779 0.471760 8 6 0 -1.692382 0.731973 -0.021228 9 6 0 -2.230221 -0.544192 -0.226495 10 1 0 -2.824195 -1.042546 0.536609 11 1 0 -2.135605 -1.044055 -1.187980 12 1 0 -2.029226 1.323337 0.824847 13 1 0 -1.345518 1.296853 -0.881134 14 1 0 -0.673617 -1.412712 0.372121 15 1 0 -0.454011 -0.165327 1.552942 16 1 0 0.584802 -0.083226 -1.386152 17 1 0 0.691198 2.165769 -0.236690 18 1 0 1.623114 1.436303 1.087199 19 1 0 2.305826 1.525315 -0.539458 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451190 2.2308331 1.7795726 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 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 **** 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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 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 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.9566043397 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 4.18D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -236.147253216 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0103 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.48247 -10.44100 -10.43589 -10.38002 -10.32737 Alpha occ. eigenvalues -- -10.32625 -1.07928 -0.96719 -0.86017 -0.84825 Alpha occ. eigenvalues -- -0.82858 -0.75484 -0.70983 -0.68139 -0.64278 Alpha occ. eigenvalues -- -0.61380 -0.61176 -0.58823 -0.57406 -0.54096 Alpha occ. eigenvalues -- -0.52573 -0.50847 -0.49836 -0.49674 Alpha virt. eigenvalues -- -0.25869 -0.11940 -0.09924 -0.08892 -0.07257 Alpha virt. eigenvalues -- -0.05199 -0.02517 -0.01409 0.00593 0.00743 Alpha virt. eigenvalues -- 0.01921 0.03089 0.03519 0.04391 0.06259 Alpha virt. eigenvalues -- 0.07641 0.08983 0.09371 0.10633 0.26865 Alpha virt. eigenvalues -- 0.29624 0.31545 0.34420 0.35765 0.35923 Alpha virt. eigenvalues -- 0.39119 0.40852 0.45357 0.46185 0.49685 Alpha virt. eigenvalues -- 0.53859 0.55132 0.55754 0.57858 0.62470 Alpha virt. eigenvalues -- 0.64439 0.64743 0.65773 0.68375 0.71636 Alpha virt. eigenvalues -- 0.73380 0.74239 0.75484 0.76114 0.76967 Alpha virt. eigenvalues -- 0.78485 0.79830 0.82668 0.83448 0.86588 Alpha virt. eigenvalues -- 0.94780 1.00386 1.04333 1.22015 1.26590 Alpha virt. eigenvalues -- 1.28909 1.37821 1.40564 1.46304 1.51328 Alpha virt. eigenvalues -- 1.53405 1.61063 1.63427 1.66419 1.69002 Alpha virt. eigenvalues -- 1.72898 1.78633 1.79420 1.82657 1.86648 Alpha virt. eigenvalues -- 1.89547 1.92224 1.95966 2.04489 2.08808 Alpha virt. eigenvalues -- 2.10278 2.11969 2.17211 2.20459 2.30733 Alpha virt. eigenvalues -- 2.34310 2.38585 2.39223 2.42735 2.53429 Alpha virt. eigenvalues -- 2.55931 3.86577 4.01161 4.09553 4.13565 Alpha virt. eigenvalues -- 4.18045 4.40227 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.48247 -10.44100 -10.43589 -10.38002 -10.32737 1 1 C 1S 0.00001 -0.00008 -0.00000 0.00188 0.99291 2 2S 0.00003 -0.00026 0.00005 -0.00024 0.05009 3 2PX 0.00003 0.00010 0.00006 -0.00001 -0.00013 4 2PY 0.00004 0.00005 -0.00004 -0.00003 -0.00020 5 2PZ -0.00002 -0.00006 -0.00002 0.00003 0.00001 6 3S -0.00057 0.00105 -0.00007 0.00560 -0.01687 7 3PX -0.00012 -0.00026 0.00016 -0.00098 0.00036 8 3PY 0.00013 -0.00031 0.00001 -0.00226 0.00086 9 3PZ 0.00001 0.00038 0.00027 -0.00034 0.00005 10 4XX 0.00001 -0.00008 -0.00005 -0.00017 -0.00911 11 4YY -0.00002 -0.00003 0.00005 -0.00031 -0.00916 12 4ZZ 0.00002 -0.00009 -0.00001 -0.00012 -0.00910 13 4XY 0.00000 0.00001 -0.00005 -0.00008 -0.00006 14 4XZ 0.00001 -0.00006 -0.00001 -0.00002 -0.00002 15 4YZ 0.00002 0.00001 -0.00001 -0.00012 -0.00004 16 2 C 1S -0.00005 0.00134 -0.00008 0.99324 -0.00208 17 2S -0.00005 -0.00032 -0.00008 0.05036 -0.00013 18 2PX 0.00002 0.00010 0.00022 -0.00041 -0.00000 19 2PY -0.00003 0.00004 -0.00006 -0.00007 -0.00012 20 2PZ -0.00007 0.00001 0.00006 0.00028 -0.00001 21 3S 0.00055 0.00455 -0.00043 -0.02359 0.00287 22 3PX 0.00043 -0.00278 -0.00100 0.00055 0.00047 23 3PY 0.00014 -0.00072 0.00061 0.00001 0.00198 24 3PZ 0.00088 0.00034 -0.00094 -0.00185 -0.00015 25 4XX -0.00011 -0.00024 -0.00006 -0.00867 -0.00018 26 4YY -0.00003 -0.00026 -0.00010 -0.00865 -0.00035 27 4ZZ -0.00000 -0.00022 -0.00005 -0.00848 -0.00006 28 4XY -0.00000 -0.00003 0.00005 -0.00001 -0.00009 29 4XZ -0.00004 0.00010 0.00001 0.00006 -0.00001 30 4YZ -0.00002 0.00003 -0.00002 0.00001 -0.00008 31 3 C 1S 0.00000 -0.00004 -0.00006 0.00182 -0.00384 32 2S -0.00000 -0.00015 -0.00023 -0.00018 -0.00052 33 2PX -0.00002 0.00008 0.00001 -0.00003 -0.00004 34 2PY -0.00001 -0.00001 0.00003 0.00002 -0.00013 35 2PZ 0.00001 -0.00002 -0.00003 0.00004 -0.00004 36 3S -0.00020 0.00043 0.00155 0.00527 0.00143 37 3PX 0.00006 -0.00001 -0.00061 -0.00154 0.00009 38 3PY -0.00025 0.00009 0.00052 0.00172 0.00079 39 3PZ -0.00016 0.00021 0.00021 -0.00033 0.00026 40 4XX 0.00002 -0.00004 -0.00003 -0.00023 -0.00005 41 4YY -0.00003 -0.00001 -0.00001 -0.00024 0.00000 42 4ZZ 0.00002 -0.00004 -0.00007 -0.00010 -0.00009 43 4XY 0.00000 -0.00001 -0.00007 0.00013 -0.00002 44 4XZ -0.00000 -0.00007 -0.00001 -0.00007 0.00001 45 4YZ -0.00002 -0.00003 0.00001 0.00010 0.00001 46 4 H 1S 0.00006 0.00003 -0.00006 -0.00018 -0.00001 47 2S -0.00028 -0.00024 -0.00000 -0.00007 0.00037 48 5 H 1S -0.00000 -0.00003 -0.00003 -0.00016 -0.00008 49 2S -0.00003 0.00020 0.00012 -0.00020 -0.00036 50 6 H 1S -0.00001 -0.00002 -0.00010 -0.00020 -0.00010 51 2S 0.00016 -0.00023 -0.00013 -0.00006 -0.00041 52 7 C 1S 0.00029 0.99306 -0.00877 -0.00162 -0.00003 53 2S -0.00020 0.05037 -0.00054 -0.00042 -0.00029 54 2PX -0.00000 -0.00098 -0.00004 0.00004 -0.00008 55 2PY -0.00004 -0.00002 -0.00010 -0.00000 -0.00017 56 2PZ 0.00005 -0.00030 -0.00004 0.00011 -0.00000 57 3S 0.00208 -0.01960 0.00401 0.00631 0.00105 58 3PX -0.00204 0.00103 -0.00112 0.00245 0.00039 59 3PY 0.00004 -0.00049 0.00218 0.00040 0.00094 60 3PZ -0.00105 0.00175 -0.00001 -0.00157 0.00011 61 4XX -0.00008 -0.00910 -0.00020 -0.00036 -0.00006 62 4YY -0.00017 -0.00887 -0.00013 -0.00016 -0.00008 63 4ZZ -0.00007 -0.00882 -0.00002 -0.00024 -0.00010 64 4XY 0.00004 0.00005 0.00004 -0.00003 0.00002 65 4XZ 0.00003 -0.00002 -0.00010 0.00019 -0.00003 66 4YZ 0.00002 0.00008 0.00003 0.00007 0.00001 67 8 C 1S 0.00570 0.00861 0.99292 0.00001 0.00002 68 2S 0.00022 0.00037 0.05039 -0.00015 0.00011 69 2PX 0.00014 0.00017 0.00033 -0.00013 -0.00006 70 2PY 0.00032 -0.00004 -0.00090 0.00008 -0.00000 71 2PZ 0.00007 0.00001 0.00011 0.00006 -0.00002 72 3S 0.00302 0.00287 -0.01930 0.00045 -0.00077 73 3PX -0.00133 0.00149 -0.00111 0.00013 -0.00014 74 3PY -0.00133 -0.00024 0.00296 -0.00041 0.00041 75 3PZ -0.00058 0.00081 -0.00020 -0.00067 -0.00007 76 4XX -0.00017 -0.00024 -0.00924 -0.00008 -0.00005 77 4YY -0.00045 -0.00036 -0.00885 -0.00005 -0.00001 78 4ZZ -0.00003 -0.00015 -0.00899 -0.00009 0.00001 79 4XY -0.00007 0.00009 0.00021 0.00004 -0.00000 80 4XZ -0.00007 -0.00010 -0.00014 -0.00003 -0.00001 81 4YZ -0.00003 0.00007 0.00010 -0.00003 -0.00001 82 9 C 1S 0.99292 -0.00050 -0.00594 0.00003 -0.00001 83 2S 0.04967 -0.00036 -0.00048 0.00007 -0.00004 84 2PX 0.00083 0.00017 -0.00012 -0.00007 0.00002 85 2PY 0.00003 -0.00011 -0.00036 0.00000 0.00000 86 2PZ 0.00032 0.00013 -0.00003 -0.00010 -0.00000 87 3S -0.01608 0.00287 0.00532 -0.00044 0.00051 88 3PX -0.00210 0.00143 0.00092 -0.00043 0.00016 89 3PY -0.00069 0.00047 0.00251 -0.00030 0.00025 90 3PZ -0.00075 -0.00003 0.00009 0.00083 0.00012 91 4XX -0.00939 0.00001 -0.00013 -0.00014 0.00000 92 4YY -0.00893 -0.00016 -0.00037 -0.00002 0.00001 93 4ZZ -0.00905 -0.00010 0.00003 0.00001 -0.00000 94 4XY 0.00019 0.00002 -0.00018 -0.00001 0.00002 95 4XZ -0.00018 0.00000 -0.00010 0.00003 0.00000 96 4YZ 0.00007 0.00003 -0.00007 -0.00003 0.00000 97 10 H 1S -0.00013 -0.00008 -0.00010 -0.00010 -0.00002 98 2S 0.00242 0.00015 0.00029 -0.00030 0.00001 99 11 H 1S -0.00012 -0.00021 -0.00016 0.00012 -0.00001 100 2S 0.00248 -0.00024 0.00011 0.00025 0.00007 101 12 H 1S -0.00007 -0.00021 -0.00003 0.00011 0.00004 102 2S 0.00016 -0.00030 0.00241 0.00028 -0.00009 103 13 H 1S -0.00008 -0.00011 0.00006 -0.00011 0.00004 104 2S 0.00010 -0.00023 0.00252 -0.00012 -0.00023 105 14 H 1S -0.00002 0.00016 -0.00003 -0.00019 0.00005 106 2S 0.00084 0.00257 0.00033 -0.00037 0.00047 107 15 H 1S -0.00007 0.00001 -0.00026 -0.00021 -0.00011 108 2S 0.00030 0.00251 -0.00029 0.00009 -0.00028 109 16 H 1S 0.00004 -0.00031 -0.00014 0.00018 -0.00019 110 2S 0.00041 -0.00032 -0.00051 0.00286 -0.00003 111 17 H 1S -0.00002 -0.00001 -0.00000 -0.00020 -0.00007 112 2S 0.00011 -0.00026 0.00005 -0.00011 0.00273 113 18 H 1S -0.00000 -0.00007 0.00003 -0.00022 0.00000 114 2S 0.00008 -0.00038 -0.00023 -0.00008 0.00280 115 19 H 1S 0.00003 -0.00003 0.00003 -0.00016 -0.00002 116 2S 0.00013 0.00033 0.00004 -0.00015 0.00261 6 7 8 9 10 O O O O O Eigenvalues -- -10.32625 -1.07928 -0.96719 -0.86017 -0.84825 1 1 C 1S 0.00370 -0.01384 -0.08177 0.10449 0.06345 2 2S -0.00014 0.02595 0.15307 -0.20043 -0.12240 3 2PX -0.00009 -0.00860 -0.01951 -0.00868 0.01784 4 2PY 0.00012 -0.01124 -0.05246 0.01010 -0.01289 5 2PZ -0.00003 -0.00094 -0.00815 0.01117 -0.00049 6 3S 0.00129 0.01230 0.12018 -0.18808 -0.11305 7 3PX 0.00035 -0.00133 -0.00462 -0.00411 0.00582 8 3PY -0.00070 0.00077 -0.00823 0.00277 -0.00381 9 3PZ 0.00023 -0.00192 -0.00067 0.00157 -0.00202 10 4XX -0.00012 0.00044 -0.00088 0.00035 -0.00166 11 4YY -0.00007 0.00120 0.00512 0.00043 0.00245 12 4ZZ -0.00016 -0.00043 -0.00161 -0.00041 -0.00032 13 4XY -0.00000 0.00117 0.00306 0.00196 0.00057 14 4XZ 0.00002 0.00018 0.00043 0.00033 -0.00005 15 4YZ -0.00001 0.00041 0.00145 -0.00038 0.00090 16 2 C 1S -0.00202 -0.04116 -0.14318 0.02901 -0.00674 17 2S -0.00013 0.07746 0.27497 -0.05657 0.01364 18 2PX -0.00009 -0.03160 0.00157 -0.10799 0.04627 19 2PY 0.00010 -0.00428 -0.00556 -0.06619 -0.09888 20 2PZ -0.00001 0.01311 0.02641 0.03411 -0.00643 21 3S 0.00311 0.05031 0.21505 -0.05099 0.00775 22 3PX 0.00125 -0.00091 -0.00335 -0.01814 0.01590 23 3PY -0.00175 0.00234 -0.00109 -0.01773 -0.02978 24 3PZ -0.00014 0.00703 0.00093 0.01115 -0.00009 25 4XX -0.00023 0.00308 -0.00253 0.00650 0.00072 26 4YY -0.00027 -0.00179 -0.00115 -0.00717 0.00014 27 4ZZ -0.00006 -0.00035 -0.00191 0.00267 -0.00057 28 4XY 0.00013 0.00108 0.00024 0.00178 -0.00539 29 4XZ -0.00003 -0.00269 0.00003 -0.00859 0.00247 30 4YZ 0.00007 -0.00047 -0.00040 -0.00374 -0.00376 31 3 C 1S 0.99292 -0.01289 -0.08465 0.04223 -0.09738 32 2S 0.05011 0.02322 0.15814 -0.08120 0.18715 33 2PX -0.00021 -0.01043 -0.04003 -0.01471 -0.00562 34 2PY 0.00016 0.00773 0.04183 -0.02148 -0.00675 35 2PZ 0.00003 -0.00098 -0.00750 0.00980 -0.00310 36 3S -0.01696 0.01410 0.12557 -0.07859 0.17573 37 3PX 0.00078 -0.00463 -0.00842 -0.00732 -0.00334 38 3PY -0.00078 -0.00029 0.00633 -0.00869 -0.00467 39 3PZ 0.00005 -0.00007 -0.00032 0.00378 0.00158 40 4XX -0.00915 0.00088 0.00210 0.00180 -0.00010 41 4YY -0.00914 0.00033 0.00240 -0.00194 -0.00137 42 4ZZ -0.00910 -0.00064 -0.00178 -0.00034 0.00046 43 4XY 0.00008 -0.00131 -0.00455 0.00001 0.00215 44 4XZ -0.00003 0.00046 0.00084 -0.00003 -0.00029 45 4YZ 0.00003 -0.00032 -0.00112 0.00101 0.00050 46 4 H 1S -0.00004 0.00548 0.04174 -0.01876 0.06886 47 2S 0.00265 0.00136 0.00497 -0.00284 0.01737 48 5 H 1S -0.00003 0.00458 0.04104 -0.03565 0.06241 49 2S 0.00257 0.00176 0.00538 -0.00729 0.01442 50 6 H 1S 0.00000 0.00568 0.04335 -0.02462 0.06265 51 2S 0.00277 0.00099 0.00561 -0.00473 0.01308 52 7 C 1S -0.00002 -0.10786 -0.06735 -0.13918 0.01870 53 2S -0.00020 0.20243 0.13016 0.27484 -0.03961 54 2PX -0.00013 -0.06480 0.10141 -0.00275 0.00797 55 2PY 0.00008 0.00973 -0.00624 -0.07142 -0.10560 56 2PZ -0.00004 -0.02873 -0.01407 0.05437 -0.01309 57 3S 0.00047 0.17162 0.12125 0.32168 -0.03216 58 3PX 0.00093 -0.02420 0.01843 -0.02651 0.00359 59 3PY -0.00062 -0.00748 -0.00175 -0.02401 -0.03008 60 3PZ 0.00041 -0.00991 -0.00729 0.01521 -0.00803 61 4XX -0.00001 0.00860 -0.00161 -0.00948 0.00180 62 4YY -0.00004 -0.00065 -0.00077 0.00341 0.00011 63 4ZZ -0.00009 -0.00212 0.00128 0.00211 -0.00234 64 4XY -0.00001 -0.00180 0.00387 0.00352 0.00699 65 4XZ -0.00004 0.00561 -0.00848 -0.00073 0.00018 66 4YZ 0.00001 -0.00033 0.00018 0.00416 0.00381 67 8 C 1S -0.00003 -0.12765 0.05129 0.04938 0.09575 68 2S -0.00019 0.24560 -0.10290 -0.10003 -0.18914 69 2PX -0.00001 0.00752 0.04398 0.07666 -0.05456 70 2PY 0.00000 -0.10925 0.04387 -0.00644 -0.08358 71 2PZ 0.00000 0.00264 0.00742 0.04739 -0.02004 72 3S 0.00131 0.16665 -0.08207 -0.10674 -0.22825 73 3PX 0.00040 0.00561 0.00670 0.00966 -0.02141 74 3PY -0.00051 -0.01013 0.00485 0.00093 -0.00837 75 3PZ 0.00000 0.00281 0.00068 0.01014 -0.00792 76 4XX -0.00003 -0.00597 0.00638 0.00578 0.00326 77 4YY -0.00003 0.00990 -0.00423 -0.00004 0.00635 78 4ZZ -0.00007 -0.00441 0.00110 -0.00067 -0.00579 79 4XY -0.00003 -0.00223 -0.00454 -0.01000 0.00609 80 4XZ 0.00000 -0.00086 0.00186 0.00504 0.00515 81 4YZ -0.00001 -0.00101 -0.00154 -0.00428 0.00244 82 9 C 1S -0.00000 -0.12789 0.07337 0.06852 -0.10406 83 2S -0.00001 0.24826 -0.14835 -0.14531 0.20823 84 2PX 0.00003 0.07447 -0.00513 0.05438 -0.04684 85 2PY -0.00002 0.06882 -0.03589 -0.03971 -0.13206 86 2PZ -0.00001 0.02848 -0.00703 0.03318 -0.01997 87 3S -0.00024 0.19238 -0.13249 -0.13732 0.26382 88 3PX -0.00014 0.01736 -0.00447 0.01481 0.00430 89 3PY -0.00022 -0.00210 -0.00154 -0.01035 -0.03660 90 3PZ 0.00013 0.00655 -0.00260 0.00749 0.00127 91 4XX 0.00002 0.00111 0.00531 0.01196 -0.00497 92 4YY -0.00000 -0.00010 -0.00071 -0.00383 -0.00899 93 4ZZ -0.00000 -0.00280 -0.00012 -0.00159 0.00787 94 4XY -0.00002 0.00942 -0.00513 -0.00551 -0.00137 95 4XZ 0.00001 0.00198 0.00226 0.00810 -0.00717 96 4YZ -0.00001 0.00368 -0.00206 -0.00211 -0.00036 97 10 H 1S -0.00002 0.05686 -0.04344 -0.04865 0.11230 98 2S -0.00010 -0.00231 -0.00476 -0.01276 0.03058 99 11 H 1S 0.00004 0.05739 -0.04038 -0.05648 0.11357 100 2S -0.00001 -0.00195 -0.00256 -0.01708 0.03179 101 12 H 1S -0.00004 0.05290 -0.02717 -0.03250 -0.09088 102 2S 0.00007 0.00006 -0.00229 -0.00854 -0.02650 103 13 H 1S -0.00007 0.05424 -0.01975 -0.04522 -0.09281 104 2S 0.00001 0.00133 0.00221 -0.01628 -0.02911 105 14 H 1S -0.00010 0.06697 0.03751 0.13035 0.04723 106 2S -0.00022 -0.00490 0.00860 0.03325 0.02470 107 15 H 1S -0.00003 0.05045 0.03909 0.11831 -0.02730 108 2S -0.00039 0.00254 0.00784 0.02545 -0.00898 109 16 H 1S -0.00017 0.02118 0.07563 -0.02309 0.00477 110 2S -0.00008 0.00502 0.00655 -0.00659 0.00247 111 17 H 1S -0.00000 0.00752 0.03928 -0.06623 -0.05373 112 2S 0.00038 0.00031 0.00430 -0.01694 -0.01842 113 18 H 1S -0.00011 0.00623 0.04208 -0.06418 -0.04096 114 2S -0.00034 0.00274 0.00602 -0.01170 -0.00909 115 19 H 1S -0.00008 0.00477 0.04032 -0.07242 -0.03659 116 2S -0.00034 -0.00049 0.00535 -0.01570 -0.00728 11 12 13 14 15 O O O O O Eigenvalues -- -0.82858 -0.75484 -0.70983 -0.68139 -0.64278 1 1 C 1S 0.10251 0.06712 0.03980 0.00400 0.02138 2 2S -0.19731 -0.13145 -0.07858 -0.00808 -0.04082 3 2PX 0.00472 -0.05141 -0.03664 -0.02807 -0.04805 4 2PY -0.01699 -0.06367 -0.08229 0.01485 -0.12295 5 2PZ -0.00117 -0.04043 -0.02839 0.04518 0.07278 6 3S -0.19618 -0.14593 -0.09262 -0.01018 -0.06457 7 3PX 0.00643 -0.00951 -0.00925 -0.01488 -0.01807 8 3PY -0.00826 -0.01547 -0.02359 -0.00117 -0.03879 9 3PZ -0.00227 -0.01283 -0.01090 0.02003 0.03318 10 4XX -0.00067 -0.00063 -0.00187 -0.00000 -0.00415 11 4YY 0.00329 0.00635 0.00578 -0.00054 0.00406 12 4ZZ -0.00102 -0.00349 -0.00289 0.00036 -0.00059 13 4XY 0.00121 0.00579 0.00494 -0.00042 0.00587 14 4XZ 0.00013 0.00233 0.00090 0.00066 0.00119 15 4YZ 0.00119 0.00401 0.00337 -0.00259 -0.00044 16 2 C 1S 0.00045 -0.09109 -0.07447 0.01985 -0.02244 17 2S -0.00089 0.18958 0.15029 -0.04081 0.04945 18 2PX 0.03857 -0.10739 -0.01190 -0.03175 0.01510 19 2PY -0.11228 -0.01955 0.00169 -0.00633 0.07042 20 2PZ -0.00885 -0.09061 -0.04445 0.11252 0.16832 21 3S -0.00128 0.17761 0.20753 -0.05623 0.06145 22 3PX 0.00604 -0.04072 -0.01911 -0.01534 0.01549 23 3PY -0.02962 0.00365 -0.01100 -0.00093 0.02700 24 3PZ -0.00530 -0.03916 -0.01699 0.03608 0.07177 25 4XX 0.00235 -0.00345 -0.00611 0.00117 0.00081 26 4YY -0.00221 -0.01163 -0.00737 0.00109 -0.00414 27 4ZZ -0.00045 0.00477 0.00427 -0.00124 -0.00175 28 4XY -0.01094 0.00138 -0.00040 -0.00062 -0.00502 29 4XZ 0.00223 0.00196 0.00049 -0.00514 -0.00406 30 4YZ -0.00382 0.00026 0.00052 -0.00155 0.00245 31 3 C 1S -0.12027 0.06307 0.03674 -0.00411 -0.00116 32 2S 0.23175 -0.12459 -0.07168 0.00788 0.00439 33 2PX 0.00602 -0.06624 -0.05608 -0.00650 0.01660 34 2PY -0.01818 0.04111 0.06081 -0.01821 0.06654 35 2PZ -0.00297 -0.03789 -0.03039 0.04941 0.07573 36 3S 0.23174 -0.12564 -0.09368 0.01556 -0.00534 37 3PX -0.00096 -0.01617 -0.01031 -0.00501 0.01392 38 3PY -0.00640 0.01363 0.01540 -0.00504 0.02242 39 3PZ 0.00180 -0.01528 -0.01039 0.01952 0.02982 40 4XX -0.00071 0.00362 0.00150 -0.00040 -0.00179 41 4YY -0.00189 0.00218 0.00226 -0.00095 -0.00060 42 4ZZ 0.00132 -0.00337 -0.00276 0.00137 0.00293 43 4XY 0.00330 -0.00725 -0.00628 0.00029 -0.00429 44 4XZ -0.00054 0.00347 0.00182 -0.00104 -0.00168 45 4YZ 0.00084 -0.00284 -0.00246 0.00244 0.00107 46 4 H 1S 0.08778 -0.05063 -0.04414 0.00641 -0.04944 47 2S 0.02196 -0.01806 -0.02159 0.00227 -0.03500 48 5 H 1S 0.08210 -0.06159 -0.04059 -0.01310 -0.00643 49 2S 0.01974 -0.02684 -0.01838 -0.00775 -0.00783 50 6 H 1S 0.08065 -0.07228 -0.05018 0.02834 0.04299 51 2S 0.01730 -0.02919 -0.02299 0.01562 0.02860 52 7 C 1S 0.02957 0.02132 0.01776 -0.01560 -0.01076 53 2S -0.05726 -0.04417 -0.03534 0.03035 0.02850 54 2PX -0.00163 0.10466 0.08450 0.15295 0.08515 55 2PY 0.05343 0.02713 0.06295 0.00869 0.28337 56 2PZ -0.01262 -0.18671 0.04368 0.12177 0.12762 57 3S -0.07983 -0.06099 -0.07286 0.02217 0.02254 58 3PX 0.01101 0.05079 0.01561 0.06811 0.05155 59 3PY 0.01015 0.00565 0.02769 0.01643 0.11677 60 3PZ -0.00149 -0.09289 0.04242 0.05689 0.07234 61 4XX 0.00300 0.00177 0.00313 -0.01646 0.00657 62 4YY -0.00088 -0.00243 -0.00466 0.00382 -0.02102 63 4ZZ -0.00002 -0.00127 0.00115 0.00649 0.01143 64 4XY -0.00997 0.00117 -0.00133 0.00159 -0.00658 65 4XZ -0.00016 -0.00337 -0.01242 -0.00592 0.00058 66 4YZ -0.00219 -0.00447 0.00045 0.00146 -0.00247 67 8 C 1S -0.09402 -0.00146 -0.00366 -0.01428 0.01703 68 2S 0.18710 0.00208 0.00244 0.01569 -0.03797 69 2PX -0.00431 0.04446 -0.10398 0.04730 0.00094 70 2PY 0.06685 0.01597 0.08482 0.34175 -0.19863 71 2PZ 0.00112 -0.15835 0.20798 -0.04694 -0.00865 72 3S 0.23351 0.01069 0.02923 0.08468 -0.02240 73 3PX 0.00234 0.01924 -0.04061 0.01695 0.00811 74 3PY 0.00109 -0.00289 0.01323 0.10279 -0.09585 75 3PZ 0.00315 -0.06514 0.08298 -0.01778 0.00213 76 4XX -0.00658 0.00154 0.00246 0.00111 0.00490 77 4YY -0.00398 -0.00148 -0.00477 -0.01399 0.00161 78 4ZZ 0.00513 -0.00060 0.00236 0.01685 -0.00774 79 4XY -0.00119 0.00183 0.00344 0.00245 0.00104 80 4XZ -0.00598 -0.00287 -0.00337 -0.00558 0.01131 81 4YZ 0.00001 0.00205 0.00171 0.00145 0.00137 82 9 C 1S 0.05809 -0.01085 -0.01625 -0.00409 -0.03028 83 2S -0.11273 0.02404 0.03685 0.00149 0.07932 84 2PX 0.02430 0.02833 -0.20861 -0.16529 -0.00210 85 2PY 0.13068 -0.01015 -0.05648 -0.26198 0.12070 86 2PZ 0.00832 -0.16775 0.25206 -0.18133 -0.10857 87 3S -0.17224 0.01840 0.02600 0.02608 0.03480 88 3PX -0.00736 0.01282 -0.08766 -0.05546 -0.02029 89 3PY 0.03435 -0.00341 -0.01810 -0.08855 0.04331 90 3PZ -0.00402 -0.06504 0.10837 -0.07577 -0.05952 91 4XX 0.00041 -0.00171 -0.00717 -0.01135 -0.00801 92 4YY 0.00886 0.00054 0.00147 0.00156 -0.00010 93 4ZZ -0.00612 -0.00012 0.00457 0.01374 0.00145 94 4XY 0.00225 -0.00056 0.00284 -0.00760 0.00813 95 4XZ 0.00351 -0.00511 -0.00717 -0.01175 -0.00114 96 4YZ 0.00095 0.00279 -0.00701 0.00063 0.00824 97 10 H 1S -0.07600 -0.05200 0.18412 0.05544 -0.04384 98 2S -0.02210 -0.02184 0.09531 0.04191 -0.02879 99 11 H 1S -0.07511 0.08701 -0.09383 0.15610 0.05723 100 2S -0.02170 0.04253 -0.04042 0.09310 0.02849 101 12 H 1S 0.08938 -0.05966 0.12519 0.09191 -0.08635 102 2S 0.02680 -0.02201 0.06564 0.05939 -0.05081 103 13 H 1S 0.08483 0.07393 -0.07150 0.13983 -0.08304 104 2S 0.02278 0.03273 -0.02837 0.08202 -0.05530 105 14 H 1S -0.05520 -0.03394 -0.06186 0.00332 -0.19845 106 2S -0.01846 -0.01839 -0.02913 0.02444 -0.15173 107 15 H 1S -0.02354 -0.10470 0.01530 0.08779 0.11251 108 2S -0.00525 -0.03784 0.00400 0.05169 0.06825 109 16 H 1S 0.00204 0.12700 0.08070 -0.06893 -0.07485 110 2S 0.00015 0.05448 0.02579 -0.03726 -0.05025 111 17 H 1S -0.07424 -0.05238 -0.04882 0.01155 -0.06448 112 2S -0.01514 -0.01716 -0.02344 0.01661 -0.04465 113 18 H 1S -0.06986 -0.07663 -0.05194 0.01752 0.01092 114 2S -0.01602 -0.03235 -0.02247 0.01190 0.01242 115 19 H 1S -0.06787 -0.06534 -0.04620 -0.02532 -0.06917 116 2S -0.01673 -0.02706 -0.02038 -0.01041 -0.03719 16 17 18 19 20 O O O O O Eigenvalues -- -0.61380 -0.61176 -0.58823 -0.57406 -0.54096 1 1 C 1S 0.00960 -0.00257 -0.00982 -0.00521 0.00076 2 2S -0.01798 0.00476 0.01606 0.00756 0.00239 3 2PX -0.05635 -0.11891 -0.09530 -0.05753 -0.20321 4 2PY 0.02511 0.08715 0.12892 0.15859 -0.02145 5 2PZ -0.12790 0.06703 0.05797 -0.08465 -0.25231 6 3S -0.03764 0.00215 0.05275 0.03131 -0.03022 7 3PX -0.02348 -0.05309 -0.05449 -0.03328 -0.08626 8 3PY 0.01010 0.03235 0.05135 0.06527 0.00151 9 3PZ -0.05338 0.03230 0.02643 -0.04422 -0.12255 10 4XX 0.00442 0.00122 0.00140 0.00406 0.00372 11 4YY 0.00037 -0.00097 -0.00135 -0.00026 0.01019 12 4ZZ -0.00508 -0.00026 0.00125 -0.00250 -0.01698 13 4XY -0.00212 -0.00283 -0.00351 -0.00610 -0.00385 14 4XZ -0.00004 0.00513 0.00450 0.00027 0.00107 15 4YZ 0.00276 -0.00391 -0.00285 -0.00172 -0.00191 16 2 C 1S 0.01595 0.02152 0.00767 0.00761 -0.00504 17 2S -0.03919 -0.04580 -0.01281 -0.01962 0.01103 18 2PX -0.00929 -0.17689 -0.17245 -0.06293 -0.02203 19 2PY 0.11344 0.01830 -0.04121 -0.06662 0.18931 20 2PZ -0.20083 0.09720 0.01445 -0.11686 0.00545 21 3S -0.01917 -0.06519 -0.05093 -0.01057 0.01650 22 3PX -0.01901 -0.08376 -0.05921 -0.04321 -0.01895 23 3PY 0.05320 0.02487 -0.03820 -0.03978 0.11978 24 3PZ -0.08284 0.03725 -0.00023 -0.05986 0.00205 25 4XX 0.00098 0.00463 0.00007 -0.00865 -0.00380 26 4YY -0.00225 0.00054 0.00205 0.00344 0.00357 27 4ZZ 0.00586 -0.00396 0.00065 0.00883 -0.00014 28 4XY -0.00593 -0.00211 -0.00086 -0.00196 0.00405 29 4XZ 0.00144 -0.00417 -0.00287 -0.00389 0.00143 30 4YZ 0.00427 0.00031 0.00093 -0.00191 -0.00727 31 3 C 1S -0.01966 -0.01702 -0.00720 0.00068 -0.00166 32 2S 0.03809 0.03056 0.01370 -0.00117 -0.00109 33 2PX 0.15265 0.01500 -0.06253 -0.10180 0.13107 34 2PY -0.06841 -0.12828 -0.16217 -0.15873 0.02520 35 2PZ -0.10401 0.08773 0.02080 -0.10369 0.25238 36 3S 0.06475 0.07032 0.01652 -0.00403 0.03576 37 3PX 0.06315 -0.00450 -0.03131 -0.05157 0.04681 38 3PY -0.02046 -0.04636 -0.07256 -0.07274 0.01566 39 3PZ -0.05209 0.03492 0.01319 -0.04733 0.12126 40 4XX 0.00057 -0.00145 -0.00103 0.00022 -0.00424 41 4YY -0.00040 -0.00149 0.00203 0.00580 -0.00859 42 4ZZ 0.00153 0.00381 -0.00026 -0.00532 0.01508 43 4XY 0.00740 0.00419 0.00432 0.00472 -0.00122 44 4XZ -0.00334 0.00107 0.00368 0.00263 0.00115 45 4YZ -0.00265 0.00495 0.00503 0.00252 -0.00223 46 4 H 1S 0.03744 0.06351 0.10197 0.12327 -0.08477 47 2S 0.02059 0.03708 0.07214 0.09016 -0.07129 48 5 H 1S 0.11131 -0.01566 -0.04723 -0.03733 -0.00588 49 2S 0.06454 -0.01405 -0.03274 -0.02269 -0.00392 50 6 H 1S -0.01961 0.06558 0.01169 -0.07032 0.17429 51 2S -0.01484 0.03875 0.00333 -0.04725 0.12918 52 7 C 1S -0.01055 -0.00992 -0.00067 -0.00313 0.00488 53 2S 0.02037 0.02786 0.00432 0.00835 -0.01099 54 2PX -0.17100 0.06682 0.05434 0.11598 0.02341 55 2PY 0.21597 0.10830 0.07991 -0.01349 -0.12173 56 2PZ 0.08098 -0.17921 -0.15841 0.23704 0.01391 57 3S 0.03222 0.01195 -0.00541 -0.01294 -0.01491 58 3PX -0.10237 0.03665 0.04033 0.05535 0.01509 59 3PY 0.10284 0.04309 0.05028 -0.01883 -0.07337 60 3PZ 0.03659 -0.07539 -0.10445 0.13311 0.01636 61 4XX -0.00396 0.00524 0.00600 -0.01260 -0.00345 62 4YY -0.00637 -0.00192 -0.00215 -0.00876 0.00674 63 4ZZ 0.01056 -0.00681 -0.00689 0.01856 -0.00244 64 4XY -0.00519 -0.00033 -0.00466 -0.00179 0.00884 65 4XZ 0.00237 0.00055 -0.00344 -0.00660 -0.00047 66 4YZ -0.00259 -0.00670 0.00271 0.00134 -0.00106 67 8 C 1S 0.01919 0.00799 0.00553 0.00548 0.00416 68 2S -0.04480 -0.01887 -0.01223 -0.01643 -0.00792 69 2PX 0.23160 0.14294 -0.06632 -0.16963 -0.12902 70 2PY 0.01267 -0.04006 -0.03337 -0.06927 0.00277 71 2PZ 0.07404 -0.14966 0.30745 -0.15080 0.01160 72 3S -0.03720 -0.00576 -0.01509 -0.01393 -0.03507 73 3PX 0.10439 0.08554 -0.03422 -0.06688 -0.05650 74 3PY -0.01328 -0.01732 -0.01329 -0.04228 0.01646 75 3PZ 0.03392 -0.09206 0.17489 -0.06703 0.01223 76 4XX 0.00380 0.00822 0.00206 0.00067 -0.00088 77 4YY -0.00090 -0.00005 0.00072 -0.00402 -0.00014 78 4ZZ 0.00109 -0.00706 -0.00278 -0.00108 -0.00070 79 4XY -0.01186 0.00145 -0.00985 0.01541 0.00485 80 4XZ 0.00436 -0.00290 0.00217 0.00463 -0.00150 81 4YZ -0.00654 -0.01427 0.01910 -0.00116 0.00557 82 9 C 1S 0.00741 -0.00389 -0.00324 -0.01779 -0.00310 83 2S -0.01585 0.00933 0.00947 0.05105 0.00253 84 2PX 0.03283 -0.08946 0.06066 -0.12111 0.00517 85 2PY -0.19610 -0.03253 -0.01478 0.19964 0.07018 86 2PZ -0.01820 0.24119 -0.13940 -0.04091 -0.02697 87 3S -0.03113 0.01432 0.00782 0.00426 0.03506 88 3PX 0.01436 -0.04968 0.02914 -0.08156 0.00588 89 3PY -0.08625 -0.01354 -0.00351 0.10518 0.03901 90 3PZ -0.01051 0.12490 -0.07662 -0.02863 -0.01014 91 4XX 0.00482 0.00723 -0.00193 -0.01279 -0.00290 92 4YY -0.00888 -0.00267 -0.00146 0.00814 0.00315 93 4ZZ 0.00800 -0.00420 0.00351 -0.00143 -0.00221 94 4XY 0.00437 0.01062 -0.00426 0.00094 -0.00566 95 4XZ 0.00093 -0.00699 0.00301 -0.00436 0.00170 96 4YZ 0.00289 -0.01711 0.01862 -0.00306 0.00157 97 10 H 1S 0.02991 0.15806 -0.08893 -0.00773 -0.03816 98 2S 0.02228 0.10090 -0.06993 0.00370 -0.03310 99 11 H 1S 0.06129 -0.13314 0.10458 -0.02103 -0.00084 100 2S 0.04290 -0.09143 0.07966 -0.00735 -0.00244 101 12 H 1S -0.02484 -0.12802 0.15280 -0.07578 0.03126 102 2S -0.01031 -0.07966 0.10126 -0.04763 0.02273 103 13 H 1S -0.00083 0.08614 -0.18922 0.01961 -0.02781 104 2S 0.01318 0.04994 -0.12108 0.03293 -0.00221 105 14 H 1S -0.10046 -0.04943 -0.04152 -0.03908 0.07438 106 2S -0.07138 -0.03315 -0.01717 -0.02455 0.05645 107 15 H 1S 0.07902 -0.08914 -0.08483 0.16306 -0.01129 108 2S 0.05228 -0.06277 -0.04350 0.11556 -0.01602 109 16 H 1S 0.09833 -0.05467 0.00458 0.07496 -0.00118 110 2S 0.07349 -0.03877 0.00103 0.05736 -0.00485 111 17 H 1S 0.04285 0.07702 0.08770 0.10847 0.11130 112 2S 0.03660 0.05815 0.05234 0.07390 0.08998 113 18 H 1S -0.08344 0.02727 0.03442 -0.04374 -0.18528 114 2S -0.05125 0.01609 0.02023 -0.03008 -0.13834 115 19 H 1S 0.00598 -0.06549 -0.04429 0.01495 -0.03000 116 2S 0.01102 -0.03998 -0.03147 0.00835 -0.02521 21 22 23 24 25 O O O O V Eigenvalues -- -0.52573 -0.50847 -0.49836 -0.49674 -0.25869 1 1 C 1S 0.00011 0.00724 -0.01453 -0.01573 0.00728 2 2S 0.00090 -0.01503 0.03065 0.03423 -0.01004 3 2PX 0.27542 0.18286 -0.07957 0.09123 0.01580 4 2PY 0.02390 0.10764 -0.12647 -0.28470 0.03556 5 2PZ -0.20939 -0.08677 -0.21281 0.05616 -0.01197 6 3S 0.00042 -0.02737 0.06169 0.05883 -0.06300 7 3PX 0.14720 0.09252 -0.04524 0.04740 0.02252 8 3PY 0.01458 0.04970 -0.05582 -0.13148 0.04217 9 3PZ -0.11433 -0.03664 -0.10096 0.02508 -0.02775 10 4XX 0.01172 0.01179 0.00337 -0.00313 0.00260 11 4YY -0.00613 -0.00752 0.00921 -0.00862 -0.00035 12 4ZZ -0.00327 -0.00083 -0.01771 0.00657 0.00004 13 4XY 0.00594 0.00354 0.00254 0.01810 0.00378 14 4XZ -0.01513 -0.00976 -0.00701 -0.00051 -0.00242 15 4YZ -0.00263 -0.00463 -0.00425 0.00749 -0.00329 16 2 C 1S 0.00454 0.02006 -0.00833 0.00451 -0.02172 17 2S -0.00975 -0.03848 0.03095 -0.01243 0.03680 18 2PX -0.01675 -0.23219 0.11334 -0.11686 -0.12225 19 2PY -0.08268 -0.06019 0.09335 0.31305 -0.02194 20 2PZ 0.00209 0.06489 0.27600 -0.05644 0.06974 21 3S -0.01532 -0.09545 -0.00275 -0.01362 0.16205 22 3PX -0.00594 -0.06247 0.07533 -0.05457 -0.08853 23 3PY -0.03116 -0.01745 0.04110 0.13804 -0.03464 24 3PZ -0.00135 0.00250 0.10262 -0.02486 0.11565 25 4XX 0.00193 0.01897 0.00252 -0.00361 -0.00548 26 4YY -0.00128 -0.01248 0.01724 -0.00017 -0.00551 27 4ZZ -0.00015 -0.00212 -0.02367 0.00517 0.00663 28 4XY 0.00386 0.00597 0.00012 0.01524 0.00108 29 4XZ 0.00070 -0.01257 -0.01332 0.00037 -0.00359 30 4YZ -0.00964 -0.00268 -0.00067 0.00750 -0.00096 31 3 C 1S 0.00115 0.00530 -0.00664 0.02120 0.00710 32 2S -0.00320 -0.00990 0.01355 -0.04589 -0.00888 33 2PX -0.18901 0.27032 -0.10538 0.11270 0.02955 34 2PY -0.06943 0.05687 -0.05598 -0.31131 -0.04088 35 2PZ 0.19969 -0.09444 -0.22777 0.02120 -0.01024 36 3S -0.00523 -0.02065 0.02937 -0.07857 -0.07288 37 3PX -0.10346 0.13774 -0.05637 0.05169 0.04675 38 3PY -0.03298 0.03087 -0.03506 -0.14266 -0.05014 39 3PZ 0.10964 -0.04431 -0.10577 0.01190 -0.02205 40 4XX -0.00989 0.01549 0.00222 -0.00557 0.00407 41 4YY 0.00340 -0.01277 0.01461 0.01067 -0.00158 42 4ZZ 0.00544 0.00030 -0.01938 0.00248 0.00001 43 4XY -0.00187 0.00288 0.00202 0.01317 -0.00122 44 4XZ 0.01178 -0.01329 -0.00786 -0.00028 -0.00321 45 4YZ 0.00246 -0.00185 0.00588 0.00610 0.00266 46 4 H 1S 0.04463 -0.08969 0.11479 0.15129 0.00412 47 2S 0.03674 -0.07673 0.09893 0.15146 -0.01683 48 5 H 1S -0.17325 0.19626 0.01843 0.00004 0.02310 49 2S -0.11741 0.16879 0.01760 0.01016 0.03490 50 6 H 1S 0.09964 -0.03105 -0.17417 0.01500 -0.01000 51 2S 0.07497 -0.03041 -0.17288 0.02524 0.00553 52 7 C 1S -0.00646 -0.05007 -0.00636 -0.00344 0.04938 53 2S 0.01589 0.10542 0.01465 0.00524 -0.08402 54 2PX -0.00330 0.22938 0.03185 0.02921 0.20254 55 2PY 0.12696 0.03615 0.00671 -0.05747 0.03136 56 2PZ -0.02074 -0.12952 -0.06743 0.00033 0.08906 57 3S 0.01835 0.22469 0.05590 0.00537 -0.39069 58 3PX 0.00822 0.13367 0.03456 0.00803 0.16274 59 3PY 0.04355 0.01549 0.02206 -0.01081 0.03312 60 3PZ -0.01262 -0.10150 -0.02652 -0.00504 0.07824 61 4XX 0.00431 -0.00734 0.00933 -0.00919 0.02010 62 4YY -0.00788 -0.00478 0.00467 0.00568 -0.02818 63 4ZZ 0.00238 0.00024 -0.01311 0.00118 0.01464 64 4XY -0.01090 -0.00014 0.00274 0.01067 0.01629 65 4XZ 0.00018 -0.00756 0.00328 -0.00148 0.00255 66 4YZ -0.00113 -0.00070 -0.00106 -0.00283 0.00525 67 8 C 1S -0.00427 0.00322 -0.00449 0.00170 0.01095 68 2S 0.00422 -0.01164 0.01397 -0.00365 -0.01041 69 2PX 0.10974 -0.09091 0.02786 -0.08885 -0.21113 70 2PY -0.01345 0.00030 -0.00373 0.03117 0.03987 71 2PZ 0.02428 0.00771 0.00967 -0.02341 -0.08668 72 3S 0.06249 0.00831 0.01213 -0.01753 -0.20629 73 3PX 0.05319 -0.05500 0.01337 -0.05943 -0.19274 74 3PY -0.04015 -0.01501 0.01927 0.01032 0.07490 75 3PZ 0.01566 -0.00375 0.01099 -0.03199 -0.08658 76 4XX 0.00133 0.00727 0.00045 0.00072 -0.02098 77 4YY -0.00012 -0.00500 0.00195 -0.00238 0.01555 78 4ZZ -0.00047 -0.00297 -0.00138 0.00095 0.00341 79 4XY -0.00579 0.00249 -0.00163 0.00332 0.00071 80 4XZ 0.00151 -0.00013 -0.00037 -0.00201 -0.01268 81 4YZ -0.00311 0.00671 0.00011 0.00291 -0.00017 82 9 C 1S 0.00188 -0.00349 -0.00185 0.00225 -0.03429 83 2S 0.00256 0.01476 0.00292 -0.00560 0.05682 84 2PX -0.00678 -0.12401 0.03234 -0.03521 0.48177 85 2PY -0.05856 0.07273 -0.01757 0.03863 -0.17278 86 2PZ 0.00844 -0.03019 0.00699 -0.01167 0.19090 87 3S -0.04892 -0.02743 0.03578 -0.01861 0.30216 88 3PX -0.01352 -0.08842 0.01667 -0.02173 0.58788 89 3PY -0.03931 0.03828 -0.01533 0.02104 -0.17010 90 3PZ -0.00334 -0.02391 0.00962 -0.00281 0.23491 91 4XX 0.00205 -0.00439 0.00247 -0.00211 -0.01338 92 4YY -0.00281 0.00367 -0.00023 0.00288 0.00580 93 4ZZ 0.00275 -0.00141 -0.00079 -0.00136 -0.00225 94 4XY 0.00527 -0.00070 0.00040 -0.00433 -0.00452 95 4XZ -0.00151 -0.00640 0.00127 -0.00090 -0.00526 96 4YZ 0.00076 0.00011 0.00025 -0.00141 -0.00189 97 10 H 1S 0.02695 0.01575 -0.00272 -0.00782 -0.00298 98 2S 0.02408 0.01541 -0.01332 -0.00457 -0.03129 99 11 H 1S 0.01251 -0.00485 0.00069 -0.00933 -0.00090 100 2S 0.01033 0.00115 -0.01431 -0.00012 -0.02957 101 12 H 1S -0.01334 0.01948 0.00271 0.01798 0.04400 102 2S -0.01429 0.02136 -0.01154 0.02140 0.09992 103 13 H 1S 0.00327 -0.03936 -0.00178 -0.00085 0.04531 104 2S -0.00262 -0.03995 -0.01241 -0.00708 0.09770 105 14 H 1S -0.08161 -0.01731 0.01949 0.05563 -0.12718 106 2S -0.07480 -0.04995 0.03507 0.07999 -0.18356 107 15 H 1S 0.00697 -0.02168 -0.06083 0.00095 0.07382 108 2S 0.00626 -0.02609 -0.09304 0.00544 0.19171 109 16 H 1S -0.00185 -0.03552 -0.21542 0.04545 0.01563 110 2S -0.00023 -0.03829 -0.22587 0.04842 0.07101 111 17 H 1S -0.07181 -0.02470 0.02300 -0.19157 -0.00094 112 2S -0.05890 -0.02241 0.01408 -0.18963 -0.01101 113 18 H 1S -0.09224 -0.03475 -0.15908 0.05774 -0.01124 114 2S -0.06954 -0.03338 -0.16290 0.04753 0.00968 115 19 H 1S 0.22157 0.14751 0.03242 0.02055 0.02529 116 2S 0.15815 0.13500 0.02442 0.00970 0.03918 26 27 28 29 30 V V V V V Eigenvalues -- -0.11940 -0.09924 -0.08892 -0.07257 -0.05199 1 1 C 1S -0.01932 0.00640 0.00593 0.02395 0.06427 2 2S 0.03801 -0.01020 -0.01579 -0.02899 -0.10314 3 2PX 0.00217 0.00371 0.03689 0.04494 -0.01056 4 2PY 0.03141 0.03927 -0.02717 -0.10545 -0.04972 5 2PZ 0.00952 0.02010 0.05431 -0.00421 -0.01719 6 3S 0.19101 -0.07625 -0.02198 -0.46694 -0.80289 7 3PX 0.06868 -0.02761 0.13286 0.06952 -0.14271 8 3PY 0.12996 0.08600 -0.08426 -0.24914 -0.27209 9 3PZ 0.03525 0.07926 -0.01077 -0.04472 -0.05605 10 4XX -0.00364 0.00144 0.00119 0.00112 0.00956 11 4YY 0.00147 -0.00234 -0.00059 -0.00280 0.00352 12 4ZZ -0.00112 0.00209 -0.00093 0.00410 0.00112 13 4XY 0.00015 0.00265 0.00188 -0.00159 -0.00107 14 4XZ 0.00263 -0.00112 0.00289 0.00306 -0.00451 15 4YZ 0.00302 0.00146 -0.00326 -0.00051 -0.00404 16 2 C 1S -0.03161 -0.01082 0.00511 0.01104 0.03614 17 2S 0.04220 0.02196 -0.00252 -0.00487 -0.03289 18 2PX -0.00873 -0.00854 -0.03397 0.00044 0.02743 19 2PY -0.00602 -0.00234 -0.00782 -0.02306 0.02910 20 2PZ -0.05881 -0.05504 0.12968 0.03826 0.02624 21 3S 0.51241 0.10012 -0.10490 -0.25095 -0.71217 22 3PX 0.00677 0.12166 -0.17911 0.02185 0.18572 23 3PY -0.01019 0.08094 -0.03708 0.13566 -0.05793 24 3PZ -0.08758 -0.23056 0.34515 0.09009 0.04362 25 4XX 0.00612 -0.01427 0.00137 -0.00205 0.01036 26 4YY -0.00179 -0.00206 -0.00117 0.00244 -0.00440 27 4ZZ -0.01063 0.01454 0.00219 0.00190 -0.00049 28 4XY -0.00188 -0.00180 -0.00080 0.00824 -0.01035 29 4XZ 0.00100 -0.00665 0.00137 0.00397 0.00164 30 4YZ 0.00298 -0.00119 -0.00204 -0.00782 0.00701 31 3 C 1S -0.03674 0.01394 -0.00476 0.00365 0.03287 32 2S 0.06344 -0.02632 0.00456 -0.01991 -0.03509 33 2PX -0.01404 0.02034 0.00262 -0.01441 -0.04993 34 2PY -0.03828 -0.03507 0.00083 -0.07025 0.12490 35 2PZ 0.00556 0.01017 0.03274 -0.01337 -0.02149 36 3S 0.37838 -0.10504 0.09285 0.09231 -0.61748 37 3PX 0.10718 -0.03222 0.04088 -0.09276 -0.12263 38 3PY -0.14035 -0.09197 0.03528 -0.12381 0.35852 39 3PZ -0.00835 0.03833 0.03600 -0.03724 -0.06925 40 4XX -0.00922 0.00420 0.00058 0.00116 -0.00423 41 4YY 0.00223 -0.00361 0.00170 0.00282 0.00724 42 4ZZ -0.00115 0.00240 -0.00274 -0.00380 0.00478 43 4XY -0.00277 -0.00150 -0.00099 -0.00207 0.00686 44 4XZ 0.00821 -0.00258 -0.00154 -0.00386 0.00387 45 4YZ -0.00070 -0.00198 0.00370 0.00394 0.00209 46 4 H 1S 0.01601 -0.01654 0.00695 0.01072 0.03721 47 2S -0.22292 -0.05924 0.05405 -0.17039 0.56299 48 5 H 1S -0.04614 0.01554 0.00287 0.00780 -0.02036 49 2S -0.27149 0.10460 0.00648 0.09656 0.15091 50 6 H 1S 0.02347 0.00491 -0.01425 -0.02224 0.01285 51 2S -0.12082 0.03061 -0.16082 0.00225 0.34581 52 7 C 1S -0.10806 0.00459 -0.03054 -0.00047 0.00122 53 2S 0.15797 -0.00815 0.04616 -0.01850 -0.01244 54 2PX -0.28636 0.14650 -0.06844 0.04673 -0.10916 55 2PY 0.02671 -0.01085 0.00314 -0.29361 0.26333 56 2PZ -0.08080 0.19207 0.10139 -0.03114 -0.14904 57 3S 1.36491 0.21174 0.37693 0.21368 -0.09938 58 3PX -0.66203 0.45394 -0.27734 0.15300 -0.04134 59 3PY -0.00168 -0.04244 -0.01569 -0.72101 0.81578 60 3PZ -0.08971 0.46133 0.25380 -0.13930 -0.50611 61 4XX 0.00022 0.00999 0.01145 0.00532 -0.00197 62 4YY -0.02032 0.01228 -0.00648 -0.00385 0.00265 63 4ZZ 0.00283 -0.01457 -0.01318 -0.00156 -0.00066 64 4XY 0.01549 -0.00359 -0.00029 -0.00042 0.01087 65 4XZ -0.00544 0.00143 -0.01387 0.00386 0.00396 66 4YZ 0.00583 -0.00386 0.00126 -0.00009 0.01109 67 8 C 1S 0.04494 -0.07501 0.02537 0.06884 0.06282 68 2S -0.06537 0.13865 -0.04251 -0.10355 -0.08464 69 2PX -0.23532 0.06225 -0.11054 0.18750 -0.16162 70 2PY 0.18811 0.06321 -0.02653 -0.07001 0.02749 71 2PZ -0.10811 0.11145 0.20564 0.09259 -0.02583 72 3S -0.47765 1.13093 -0.40254 -1.13009 -0.94123 73 3PX -0.53825 0.17061 -0.31509 0.53021 -0.39021 74 3PY 0.42098 0.29189 -0.12146 -0.04014 0.32141 75 3PZ -0.23164 0.24654 0.44224 0.27755 -0.04280 76 4XX 0.00781 -0.00309 0.00174 -0.00714 0.02223 77 4YY 0.00413 0.00580 -0.00112 0.01432 -0.00203 78 4ZZ -0.00171 -0.01096 0.00340 0.00396 -0.00725 79 4XY -0.01971 0.01437 0.00648 0.01018 -0.00041 80 4XZ 0.00691 0.00557 -0.00416 -0.00953 0.01151 81 4YZ -0.00922 -0.00807 -0.03164 0.00565 -0.00352 82 9 C 1S -0.01583 -0.08620 0.04046 -0.08788 -0.04651 83 2S 0.00358 0.17000 -0.07274 0.14947 0.04330 84 2PX -0.05204 -0.03332 -0.07247 -0.03593 -0.09921 85 2PY -0.15465 -0.09524 0.03488 -0.00012 -0.05118 86 2PZ -0.03817 0.06444 0.23524 -0.01381 0.04792 87 3S 0.45737 1.23186 -0.60768 1.30335 0.97643 88 3PX -0.13747 -0.10365 -0.16698 -0.02512 -0.11769 89 3PY -0.19061 -0.44092 0.16584 0.26702 -0.07274 90 3PZ -0.09282 0.13441 0.49878 -0.01528 0.16212 91 4XX 0.01035 -0.01396 -0.00999 0.00655 0.00350 92 4YY -0.00713 0.00951 -0.00397 -0.02736 0.00403 93 4ZZ -0.00434 -0.00733 0.02005 0.00523 -0.01676 94 4XY -0.01065 0.00106 -0.00882 0.01084 -0.01708 95 4XZ 0.01182 0.01131 0.01481 -0.00142 0.00519 96 4YZ -0.00434 0.00928 0.02183 0.00538 -0.00279 97 10 H 1S -0.03909 -0.08144 -0.06058 -0.02043 -0.08360 98 2S -0.34178 -1.03416 -0.38179 -0.48485 -0.76407 99 11 H 1S -0.02892 -0.01245 0.11507 -0.01881 -0.07751 100 2S -0.40020 -0.54695 1.13584 -0.49399 -0.32805 101 12 H 1S -0.00485 -0.06319 -0.06938 0.06343 -0.03840 102 2S -0.05138 -0.89009 -0.49067 0.57365 0.07042 103 13 H 1S -0.00008 -0.00277 0.10024 0.06054 -0.01355 104 2S -0.05331 -0.37966 0.97728 0.63021 0.28443 105 14 H 1S -0.08813 0.04882 -0.02241 -0.05472 0.05697 106 2S -0.82041 0.05016 -0.15012 -1.00818 0.84911 107 15 H 1S 0.02538 -0.05531 -0.05584 0.00670 0.01621 108 2S -0.27205 -0.70501 -0.58793 0.25505 0.46059 109 16 H 1S -0.02527 0.05375 0.01341 0.00361 -0.01410 110 2S -0.37304 -0.11987 0.46045 0.15110 0.25508 111 17 H 1S 0.00475 -0.01067 0.00592 0.00425 0.01588 112 2S -0.11267 -0.05855 0.17141 0.42550 0.46134 113 18 H 1S 0.00928 0.01010 0.00617 0.01621 -0.01620 114 2S -0.10911 -0.02313 -0.08481 0.22008 0.39921 115 19 H 1S -0.01718 0.00616 -0.00150 0.00012 0.02959 116 2S -0.16123 0.05904 -0.02529 0.07548 0.45876 31 32 33 34 35 V V V V V Eigenvalues -- -0.02517 -0.01409 0.00593 0.00743 0.01921 1 1 C 1S 0.02505 -0.00426 -0.07857 -0.07987 -0.00065 2 2S -0.03941 0.00055 0.08931 0.08579 0.00090 3 2PX 0.01786 0.10562 -0.18469 0.18305 0.00481 4 2PY 0.01010 0.05975 0.03801 0.01653 0.09123 5 2PZ 0.10363 0.11019 0.10077 0.01929 -0.19003 6 3S -0.33110 0.18991 1.26487 1.49119 -0.04955 7 3PX 0.03244 0.30337 -0.63709 0.52610 -0.08173 8 3PY 0.02771 0.17850 0.03883 -0.09142 0.35557 9 3PZ 0.19428 0.35536 0.23239 0.03261 -0.70779 10 4XX -0.00190 0.00814 0.00236 -0.01136 -0.00744 11 4YY 0.00631 -0.00355 -0.01204 0.01173 -0.00804 12 4ZZ 0.00054 -0.00650 -0.00589 -0.01391 0.01412 13 4XY -0.00367 0.01111 0.00466 -0.01212 0.00419 14 4XZ -0.00279 0.00054 -0.01061 0.00157 0.00299 15 4YZ -0.00372 0.00153 -0.00800 -0.00438 0.00239 16 2 C 1S 0.04802 -0.05355 0.06205 0.01994 0.07744 17 2S -0.05903 0.05722 -0.06732 -0.01636 -0.08154 18 2PX 0.13727 -0.13410 -0.07356 0.13274 0.10049 19 2PY 0.04523 0.03636 -0.04615 -0.05216 0.11334 20 2PZ 0.13048 -0.00467 0.16128 0.04210 -0.00694 21 3S -0.76211 1.01161 -1.12197 -0.39301 -1.37814 22 3PX 0.43456 -0.61224 -0.05636 0.14910 0.35208 23 3PY 0.13066 0.15244 -0.25863 -0.48096 0.51837 24 3PZ 0.32661 -0.17941 0.43010 0.19919 0.16681 25 4XX -0.00152 0.00166 -0.00920 0.01547 0.00530 26 4YY -0.00963 -0.00606 0.01780 -0.01356 0.00753 27 4ZZ 0.02201 -0.00200 0.00296 0.00205 0.00117 28 4XY -0.00301 -0.01207 -0.00540 0.01546 -0.01040 29 4XZ -0.00479 0.00912 0.00964 0.00596 -0.01140 30 4YZ -0.00004 -0.00092 0.00706 0.00739 -0.01217 31 3 C 1S 0.01148 -0.07578 -0.01848 0.03783 -0.09303 32 2S -0.02281 0.09634 0.02979 -0.04681 0.11505 33 2PX 0.00518 0.06242 -0.12298 0.21149 0.03612 34 2PY 0.01557 0.02702 -0.00517 0.10401 -0.00046 35 2PZ 0.08524 0.09403 0.08975 0.00910 -0.10350 36 3S -0.14554 1.25374 0.14953 -0.57868 1.50935 37 3PX -0.00085 0.18824 -0.37193 0.68120 -0.07313 38 3PY 0.02564 0.06529 -0.06542 0.29132 -0.00413 39 3PZ 0.13277 0.38753 0.12800 -0.03415 -0.37781 40 4XX -0.00779 0.00143 0.00675 -0.00402 -0.01042 41 4YY 0.00740 -0.00472 -0.01400 0.01239 -0.00851 42 4ZZ 0.00164 -0.01150 0.00321 -0.00056 0.00209 43 4XY 0.00067 -0.00036 0.00188 -0.00138 0.00276 44 4XZ -0.00316 -0.00047 -0.00637 0.00592 -0.00525 45 4YZ 0.00321 -0.00160 0.00345 0.00387 -0.00022 46 4 H 1S 0.03174 -0.01223 -0.05029 0.04459 -0.02337 47 2S 0.24239 -0.22253 -0.32744 0.89805 -0.68837 48 5 H 1S -0.02195 0.01210 0.05422 -0.04486 -0.02292 49 2S 0.10348 -0.38406 0.54690 -0.62348 -0.83498 50 6 H 1S -0.00813 -0.04668 -0.00024 0.00400 0.00345 51 2S -0.21832 -0.97508 -0.24212 0.05540 -0.13887 52 7 C 1S -0.07745 0.06521 0.02612 -0.00327 -0.03321 53 2S 0.09630 -0.08442 -0.07666 0.02929 0.05240 54 2PX 0.03613 0.00947 -0.13592 0.10552 0.14253 55 2PY 0.07641 0.13510 -0.03832 0.00032 0.06863 56 2PZ 0.18298 0.11850 -0.03544 -0.05621 -0.03010 57 3S 1.33017 -1.06013 -0.25703 -0.19610 0.43668 58 3PX 0.12741 -0.29670 -0.19929 0.19417 0.60073 59 3PY 0.25044 0.40432 -0.03987 0.04056 0.16431 60 3PZ 0.41515 0.54035 -0.26795 -0.31961 -0.28225 61 4XX -0.00041 -0.00246 0.00065 -0.01005 -0.01205 62 4YY -0.00017 0.00861 -0.00027 -0.00731 0.00949 63 4ZZ -0.01169 0.00022 -0.00139 0.01355 -0.00450 64 4XY 0.00315 0.00610 0.00431 -0.00625 -0.00027 65 4XZ 0.01618 -0.01673 0.00099 0.00881 0.01717 66 4YZ -0.00055 -0.00635 0.00413 0.00865 -0.00071 67 8 C 1S 0.02796 0.05154 -0.00042 -0.00741 0.00430 68 2S -0.01965 -0.09146 -0.01715 0.01873 -0.01552 69 2PX -0.01228 0.03610 0.04493 0.05817 0.00058 70 2PY -0.02884 -0.10524 0.07244 0.01511 -0.07967 71 2PZ -0.06529 0.00794 -0.07704 -0.03282 -0.03339 72 3S -0.54242 -0.82640 0.02030 0.05184 0.06693 73 3PX -0.11202 0.10060 0.12537 0.13069 -0.07898 74 3PY 0.06776 -0.23615 0.00254 -0.01973 -0.50152 75 3PZ -0.19867 -0.00589 -0.34091 -0.13823 -0.23013 76 4XX 0.00314 0.00464 -0.00268 -0.00201 0.00973 77 4YY 0.00409 -0.00579 -0.00518 0.00102 -0.00617 78 4ZZ 0.00132 0.00588 0.00195 -0.00011 -0.00033 79 4XY -0.01230 0.01574 -0.00190 -0.00028 -0.00577 80 4XZ 0.00856 0.00298 -0.00153 -0.00417 -0.00657 81 4YZ 0.01856 0.00204 -0.00116 0.00297 0.00489 82 9 C 1S 0.00162 -0.03923 -0.01934 -0.02287 -0.00045 83 2S -0.00946 0.06467 0.02445 0.04624 -0.00158 84 2PX 0.10603 -0.02677 -0.11085 -0.07530 -0.06020 85 2PY -0.00804 0.03768 -0.06589 -0.03616 -0.05648 86 2PZ -0.16666 -0.07671 0.07670 0.09560 0.10731 87 3S 0.06908 0.53090 0.27970 0.31032 -0.14981 88 3PX 0.29903 -0.00919 -0.24985 -0.09964 -0.20313 89 3PY 0.07012 -0.00127 -0.05675 -0.06171 -0.35980 90 3PZ -0.51721 -0.15336 0.28979 0.25845 0.29209 91 4XX 0.00707 -0.01516 0.00762 0.00488 0.00339 92 4YY -0.00092 0.00229 -0.00644 -0.00090 0.00507 93 4ZZ -0.00607 0.00139 -0.00464 -0.00749 -0.01168 94 4XY 0.00502 -0.00865 -0.00179 0.00392 -0.00038 95 4XZ -0.00603 0.00553 0.00011 -0.01008 -0.00795 96 4YZ -0.01485 -0.00220 -0.00654 -0.00247 -0.00278 97 10 H 1S 0.07101 -0.07064 -0.01951 0.01000 -0.00129 98 2S 0.72983 -0.20114 -0.60817 -0.50396 -0.51530 99 11 H 1S -0.06548 -0.03477 -0.04261 -0.03579 -0.02688 100 2S -0.61990 -0.47939 0.09938 0.09625 0.17234 101 12 H 1S 0.06116 0.01757 0.01873 0.01961 0.05039 102 2S 0.45698 0.56321 0.28612 0.14361 0.49230 103 13 H 1S -0.06536 0.03966 -0.00393 -0.00125 -0.00076 104 2S -0.07273 0.50254 -0.35769 -0.18920 0.12444 105 14 H 1S 0.01198 0.09016 -0.01031 -0.02783 0.06345 106 2S -0.07547 0.99414 -0.08173 -0.00101 0.19934 107 15 H 1S -0.08079 -0.00667 0.02679 0.07881 -0.01655 108 2S -1.22257 -0.25638 0.44763 0.40173 -0.03817 109 16 H 1S 0.09902 0.01347 0.04623 0.03398 -0.00560 110 2S 1.03485 -0.52433 0.96222 0.43645 0.63062 111 17 H 1S 0.02676 -0.03999 -0.05392 0.06835 -0.06228 112 2S 0.28258 0.03760 -1.00781 0.10943 -0.62054 113 18 H 1S -0.01604 -0.01804 -0.04998 -0.06307 0.08187 114 2S -0.23110 -0.57025 -0.73179 -0.81335 0.90684 115 19 H 1S -0.00880 0.03652 0.06390 -0.06566 -0.02826 116 2S 0.20533 -0.07340 0.46200 -1.13497 -0.49475 36 37 38 39 40 V V V V V Eigenvalues -- 0.03089 0.03519 0.04391 0.06259 0.07641 1 1 C 1S -0.02312 -0.05851 0.04894 -0.03116 0.05860 2 2S 0.03383 0.08551 -0.04491 0.04248 -0.01219 3 2PX -0.04100 0.01314 -0.04580 0.13897 0.11432 4 2PY 0.07922 0.08226 0.14244 -0.14494 0.01761 5 2PZ 0.01473 -0.08907 -0.09216 0.00550 0.10790 6 3S 0.42407 0.90335 -0.87979 0.48892 -1.39682 7 3PX -0.17184 0.23141 0.12602 0.28076 0.51589 8 3PY 0.19929 0.17106 0.57231 -0.53345 0.68980 9 3PZ 0.19351 -0.50340 -0.30098 0.08436 0.25736 10 4XX 0.00057 -0.00739 -0.01021 -0.00695 -0.00901 11 4YY -0.00130 -0.00765 0.01486 -0.00354 0.02465 12 4ZZ -0.00123 0.00259 0.00479 0.00763 -0.00572 13 4XY 0.00398 0.00041 -0.00278 -0.01555 0.00792 14 4XZ -0.00295 0.01020 0.01262 0.00366 -0.00165 15 4YZ 0.00803 -0.00475 0.00465 0.00920 -0.00534 16 2 C 1S -0.03241 -0.00177 -0.04556 0.05064 -0.08678 17 2S 0.04838 -0.01112 0.04869 -0.03561 0.08036 18 2PX 0.03768 -0.09433 -0.00103 0.13186 0.11378 19 2PY -0.02420 -0.05182 0.10392 -0.06289 0.06218 20 2PZ -0.13411 0.06221 0.03790 -0.18018 0.23613 21 3S 0.61605 0.09355 0.85714 -1.01310 1.74700 22 3PX 0.28322 -0.42836 -0.03771 0.64238 0.58586 23 3PY -0.20765 -0.00205 0.52427 -0.18916 0.50174 24 3PZ -0.50699 0.30023 0.09402 -0.81203 1.02573 25 4XX -0.00763 -0.00370 0.00185 0.00022 -0.00622 26 4YY 0.00370 0.00930 -0.01007 0.00651 -0.00997 27 4ZZ 0.00100 -0.00609 0.00180 0.00175 0.00571 28 4XY -0.00558 0.00185 0.00151 0.01740 0.00292 29 4XZ -0.01392 -0.00032 0.01135 -0.00039 -0.00165 30 4YZ 0.00508 -0.00641 -0.02388 -0.00854 0.00691 31 3 C 1S 0.06511 0.04608 0.02553 -0.00131 0.02793 32 2S -0.06927 -0.06693 -0.03198 -0.01668 -0.02060 33 2PX -0.05505 -0.10949 -0.02074 -0.14216 0.00919 34 2PY -0.00004 0.05954 0.15451 -0.17972 -0.21154 35 2PZ -0.10310 -0.06610 0.23842 0.18865 -0.09046 36 3S -1.17589 -0.74080 -0.41685 0.12366 -0.49913 37 3PX -0.11534 -0.35265 -0.06204 -0.60888 0.08291 38 3PY -0.17631 0.12177 0.44618 -0.54688 -1.00094 39 3PZ -0.19216 -0.23711 0.80323 0.79158 -0.42130 40 4XX 0.00269 0.01303 0.00577 0.00588 -0.00400 41 4YY -0.00363 -0.00843 0.01313 -0.00199 0.00772 42 4ZZ 0.01323 0.00366 -0.01392 -0.00430 -0.00132 43 4XY -0.00274 -0.00131 0.00148 0.00585 -0.01894 44 4XZ 0.00517 -0.00526 -0.01118 -0.00642 -0.00615 45 4YZ -0.00962 0.00223 0.00395 -0.01418 0.00054 46 4 H 1S -0.03348 -0.02982 0.08084 -0.04993 -0.04090 47 2S 0.09632 0.15452 1.07741 -0.73180 -0.89221 48 5 H 1S 0.00215 0.06377 0.04824 0.07289 -0.00911 49 2S 0.39479 0.60263 0.68001 1.15793 0.07828 50 6 H 1S 0.07300 0.01452 -0.10229 -0.04344 -0.00413 51 2S 0.86803 0.65830 -0.92885 -0.78853 0.56020 52 7 C 1S -0.03231 0.01449 0.00088 -0.03563 0.03431 53 2S 0.03088 0.00445 0.01806 0.02199 -0.02486 54 2PX 0.04962 -0.06518 -0.06437 0.08422 -0.08637 55 2PY 0.06610 0.07311 -0.08131 0.14113 0.01177 56 2PZ 0.14024 0.02351 0.00762 -0.09286 -0.09655 57 3S 0.69539 -0.46563 -0.08926 0.80069 -0.77392 58 3PX 0.15495 -0.23665 -0.17191 0.64855 -0.45182 59 3PY 0.31454 -0.09483 -0.48602 0.43275 -0.23030 60 3PZ 0.45712 0.26786 0.07461 -0.52546 -0.16250 61 4XX 0.00411 0.01016 0.00998 -0.00527 0.01906 62 4YY 0.00069 -0.00855 -0.01203 -0.00313 -0.00055 63 4ZZ -0.00874 -0.00042 0.00458 0.00721 -0.01150 64 4XY -0.00100 -0.01273 -0.00495 -0.02329 0.00392 65 4XZ -0.00215 -0.00830 -0.00133 0.01326 0.00107 66 4YZ -0.00490 -0.00188 -0.01287 0.01268 -0.01171 67 8 C 1S 0.05571 -0.00436 -0.03234 -0.00013 -0.04396 68 2S -0.07845 -0.03972 0.01922 0.01864 0.04700 69 2PX 0.11710 -0.05031 0.04922 -0.07469 0.01866 70 2PY -0.13606 -0.10949 -0.02410 -0.10688 -0.10349 71 2PZ -0.17847 0.18127 -0.11034 -0.03358 -0.07392 72 3S -1.02805 0.46894 0.87388 0.08675 1.19177 73 3PX 0.25510 -0.50924 0.09500 -0.34878 -0.12485 74 3PY -0.25618 -0.96021 -0.61470 -0.17925 -0.75718 75 3PZ -0.76819 0.59940 -0.49499 -0.00565 -0.39402 76 4XX -0.00027 -0.00891 -0.00682 0.00994 -0.00111 77 4YY 0.00293 -0.00795 -0.00090 0.00035 -0.00485 78 4ZZ 0.00498 0.01528 0.00313 -0.00570 0.00404 79 4XY 0.00286 -0.01419 -0.01140 -0.00943 -0.00718 80 4XZ -0.00075 -0.00028 -0.01156 0.00424 -0.00276 81 4YZ -0.01034 -0.00439 -0.00484 -0.00044 -0.00515 82 9 C 1S -0.00437 0.00688 0.02006 0.01836 0.03459 83 2S 0.00993 0.01967 0.00666 -0.02145 -0.03332 84 2PX -0.00941 -0.00410 -0.05494 0.00904 -0.10293 85 2PY 0.02071 -0.15396 -0.10912 -0.04536 -0.07898 86 2PZ 0.16558 -0.21900 0.06643 0.07385 -0.00779 87 3S 0.05348 -0.57174 -0.69428 -0.26811 -0.93479 88 3PX -0.21614 -0.11304 -0.45732 -0.07741 -0.63416 89 3PY 0.11020 -0.73333 -0.50713 -0.33997 -0.86804 90 3PZ 0.69291 -0.88830 0.27141 0.09468 0.03251 91 4XX -0.00342 -0.00099 0.00508 0.00595 0.00359 92 4YY -0.00503 0.00429 0.00181 0.01538 0.01514 93 4ZZ 0.00770 0.00062 0.00245 -0.01521 -0.01204 94 4XY 0.00475 0.00153 0.00911 0.00421 0.00299 95 4XZ 0.00222 0.01087 0.00489 -0.00914 0.01580 96 4YZ -0.00376 0.00653 -0.00088 0.00198 -0.00119 97 10 H 1S -0.01823 -0.03003 -0.01005 0.01755 -0.07255 98 2S -0.63524 0.36680 -0.49216 -0.15798 -0.45462 99 11 H 1S 0.03472 -0.04257 0.01669 -0.01595 -0.03486 100 2S 0.72495 -1.12230 0.27567 0.09742 -0.02916 101 12 H 1S 0.03918 0.04413 0.04507 -0.02553 0.00912 102 2S 1.40612 -0.26700 0.50255 0.04909 0.30495 103 13 H 1S 0.05013 0.07385 0.01443 -0.02420 0.00348 104 2S -0.06924 1.18976 -0.44340 0.17901 -0.29911 105 14 H 1S 0.01429 -0.02897 -0.06141 -0.01045 0.03836 106 2S 0.19786 0.14714 -0.44806 0.21415 0.18196 107 15 H 1S -0.06748 -0.02340 0.01499 0.05215 -0.03389 108 2S -0.87308 -0.16954 0.06107 0.20033 0.51008 109 16 H 1S -0.04393 -0.02467 0.01302 -0.00792 0.05292 110 2S -0.76484 0.09503 -0.11509 -0.36231 0.67583 111 17 H 1S -0.02641 -0.01147 0.00967 0.05512 0.03290 112 2S -0.42441 -0.59430 -0.21027 0.66104 0.60632 113 18 H 1S -0.00899 0.04272 0.04905 0.03264 -0.04776 114 2S -0.27062 0.14936 0.68990 -0.24216 -0.19590 115 19 H 1S 0.00704 -0.05568 -0.07127 -0.06873 -0.02059 116 2S 0.03635 -0.85464 -0.09665 -0.59430 0.04700 41 42 43 44 45 V V V V V Eigenvalues -- 0.08983 0.09371 0.10633 0.26865 0.29624 1 1 C 1S -0.00848 0.00631 -0.01371 -0.01276 0.00496 2 2S 0.00892 -0.00572 -0.01049 0.00652 0.06821 3 2PX 0.17380 0.09191 -0.11808 0.16862 -0.17581 4 2PY -0.05227 -0.04427 -0.26733 0.08728 -0.12352 5 2PZ -0.22216 0.15121 -0.07248 -0.04601 0.06930 6 3S 0.19595 -0.22586 0.39239 0.13664 -0.38424 7 3PX 0.62865 0.75264 -0.33658 -0.31647 0.22406 8 3PY -0.25369 -0.30238 -1.23085 0.13737 0.01407 9 3PZ -0.73460 0.59095 -0.40965 -0.00322 -0.00946 10 4XX 0.00256 0.01202 0.00509 0.01202 -0.01288 11 4YY -0.00219 -0.00227 -0.00961 -0.02100 0.01670 12 4ZZ -0.00056 -0.00930 0.00354 0.00241 0.00916 13 4XY 0.00653 -0.00385 -0.01438 0.01602 -0.01922 14 4XZ 0.00777 0.01554 -0.00077 -0.01377 0.01262 15 4YZ -0.01090 0.00020 -0.01750 -0.00076 -0.00675 16 2 C 1S -0.01461 0.06185 0.01794 0.00976 0.00738 17 2S 0.00375 -0.07418 -0.02337 0.05708 0.00758 18 2PX -0.17187 -0.19957 -0.16023 -0.24293 -0.07832 19 2PY -0.02667 0.25283 -0.27581 0.02532 -0.00715 20 2PZ 0.16225 -0.08563 0.01739 0.01549 -0.04892 21 3S 0.31315 -1.17773 -0.34583 -0.51430 -0.25172 22 3PX -0.83696 -1.11588 -0.82860 0.57594 0.02801 23 3PY -0.23789 1.30622 -1.31501 0.14731 0.25482 24 3PZ 0.69003 -0.39560 0.06335 0.19050 -0.00200 25 4XX -0.00801 0.01692 -0.00700 -0.01973 -0.02034 26 4YY 0.00626 -0.00381 0.01102 0.00058 0.00200 27 4ZZ -0.00127 -0.00500 -0.00215 0.02316 0.01483 28 4XY 0.00051 -0.01141 0.01438 -0.00851 0.04405 29 4XZ 0.00655 0.00956 0.00969 -0.00130 -0.00947 30 4YZ -0.00535 0.00147 0.00969 -0.00823 0.00872 31 3 C 1S 0.00122 -0.05148 -0.00525 -0.00763 -0.01197 32 2S -0.00454 0.00245 -0.00026 0.01186 -0.08675 33 2PX -0.11941 -0.17702 0.10387 0.05317 0.23986 34 2PY -0.05548 0.12801 -0.06242 0.08915 -0.10937 35 2PZ -0.00946 -0.15032 -0.00746 0.05393 -0.07002 36 3S -0.02884 1.31067 0.12312 -0.11634 0.48305 37 3PX -0.23548 -0.98040 0.63277 -0.28259 -0.38359 38 3PY -0.07699 1.00163 0.15560 0.00025 0.19062 39 3PZ -0.17022 -0.56501 -0.00296 -0.07278 0.03388 40 4XX 0.01138 -0.01129 0.01232 -0.00424 0.00877 41 4YY -0.00867 -0.00131 -0.00754 -0.01564 -0.01773 42 4ZZ -0.00319 0.00536 -0.00737 0.00900 -0.01176 43 4XY -0.00165 0.02355 -0.00060 0.00931 0.01383 44 4XZ -0.00697 -0.00871 0.01383 -0.00826 -0.01026 45 4YZ 0.01167 0.00943 0.00890 0.00959 -0.00498 46 4 H 1S -0.03371 0.05490 -0.00380 0.00900 -0.01488 47 2S -0.35949 0.00888 0.12262 0.09515 -0.10604 48 5 H 1S 0.06269 0.02033 -0.03065 0.03594 0.08012 49 2S 0.42703 -0.00186 -0.57183 0.08449 -0.14410 50 6 H 1S -0.01873 0.02806 -0.00901 0.03457 -0.03526 51 2S 0.18369 0.53061 -0.16489 0.03224 -0.02618 52 7 C 1S 0.03201 -0.00500 0.01462 -0.00024 0.00460 53 2S -0.03515 0.03258 0.00260 -0.20895 -0.20283 54 2PX -0.15483 -0.01211 -0.06078 -0.00020 0.14727 55 2PY 0.10509 -0.02975 -0.07137 -0.17230 0.17055 56 2PZ 0.12865 0.02472 0.17517 -0.05777 -0.00014 57 3S -0.68072 -0.02812 -0.43425 1.33338 0.58653 58 3PX -0.78119 0.20345 -0.39355 -0.51244 -0.28681 59 3PY 0.25450 -0.68625 0.01967 0.09462 -0.07048 60 3PZ 0.60903 0.25977 0.60458 -0.45954 -0.09787 61 4XX 0.00876 -0.01618 0.00298 0.07734 0.04102 62 4YY -0.00329 -0.00010 -0.00906 -0.00479 -0.03028 63 4ZZ -0.00297 0.01750 0.00801 -0.04072 -0.01989 64 4XY 0.00635 0.00552 -0.01198 0.00404 -0.05345 65 4XZ -0.01336 0.00342 -0.01337 0.02246 0.01919 66 4YZ -0.00685 -0.02521 0.00467 -0.00873 -0.02097 67 8 C 1S 0.02885 -0.03740 -0.05220 0.02459 -0.00500 68 2S -0.00939 -0.00616 0.07239 0.10520 -0.00921 69 2PX 0.09362 -0.09586 -0.02824 0.08956 0.54483 70 2PY 0.20981 -0.03107 -0.20774 -0.39329 0.10606 71 2PZ -0.12276 -0.07218 -0.16158 0.01496 0.15885 72 3S -0.97749 1.21858 1.34947 0.03950 -0.34082 73 3PX 0.47786 0.13334 -0.12232 -0.29010 -0.59051 74 3PY 1.18201 -0.48109 -1.00829 0.91284 0.02071 75 3PZ -0.51511 -0.31675 -0.54737 -0.08579 -0.24477 76 4XX 0.00643 0.01094 -0.00902 -0.01551 -0.00282 77 4YY 0.00841 -0.00746 -0.00790 0.07800 -0.00110 78 4ZZ -0.00887 -0.01152 0.01121 -0.04073 0.00460 79 4XY 0.00708 -0.01025 -0.00079 0.02161 -0.04253 80 4XZ 0.01399 -0.01601 -0.00182 0.02430 -0.00043 81 4YZ 0.00191 0.00999 -0.00300 -0.01197 -0.02423 82 9 C 1S -0.03408 0.01932 0.03827 0.02787 -0.00790 83 2S 0.01185 -0.00754 -0.02119 0.04598 -0.03514 84 2PX -0.00097 -0.01384 -0.07333 0.50022 0.37500 85 2PY 0.13345 -0.07182 -0.10505 0.27635 -0.43597 86 2PZ 0.01413 0.03211 -0.01488 0.11794 0.10897 87 3S 1.04806 -0.58641 -1.06854 -0.00271 -0.17681 88 3PX 0.30059 -0.21876 -0.55144 -1.00600 -0.47035 89 3PY 0.99235 -0.48907 -1.17838 -0.76641 0.72037 90 3PZ 0.35229 0.14940 -0.07468 -0.20995 -0.05805 91 4XX -0.00503 -0.00199 -0.00768 0.03950 0.02590 92 4YY -0.01591 0.01297 0.02911 0.02504 -0.05323 93 4ZZ 0.01258 -0.00465 -0.01491 -0.04210 0.01671 94 4XY -0.01154 0.00686 0.01803 0.02119 -0.01816 95 4XZ 0.00508 -0.00366 0.01059 0.06200 0.01457 96 4YZ -0.01511 -0.00024 -0.00345 0.02031 -0.00126 97 10 H 1S -0.00701 0.01318 -0.03034 -0.21946 -0.09421 98 2S 0.00380 -0.22792 -0.40815 -0.12539 0.04137 99 11 H 1S 0.00441 0.01716 -0.04757 -0.11496 -0.02328 100 2S 0.36109 0.14623 -0.16981 -0.05993 0.12247 101 12 H 1S -0.03101 0.04815 0.02100 -0.17407 -0.06522 102 2S 0.18078 0.18016 0.61247 -0.10842 0.00967 103 13 H 1S -0.07931 -0.05459 0.00327 -0.06876 -0.02857 104 2S -1.04289 -0.55110 -0.36154 -0.08395 -0.07912 105 14 H 1S -0.00684 -0.04067 -0.01699 0.00593 -0.16306 106 2S 0.42392 -0.50750 0.01542 -0.34709 0.34671 107 15 H 1S -0.04195 0.02958 0.01119 -0.06335 -0.04310 108 2S -0.42221 -0.12734 -0.54395 0.27669 0.03450 109 16 H 1S 0.02076 -0.01111 0.00623 0.10138 0.04108 110 2S 0.46744 -0.18021 -0.04707 0.26286 -0.00774 111 17 H 1S 0.01126 0.05418 0.06840 -0.09671 0.10399 112 2S 0.42823 0.89343 0.60214 -0.23355 0.19544 113 18 H 1S 0.02208 -0.03618 0.02410 -0.01322 0.02132 114 2S 0.68247 -0.76642 0.50344 -0.01532 -0.00565 115 19 H 1S -0.03447 -0.02737 0.03514 0.08518 -0.09268 116 2S -1.09650 -0.14484 0.32655 -0.13710 0.16130 46 47 48 49 50 V V V V V Eigenvalues -- 0.31545 0.34420 0.35765 0.35923 0.39119 1 1 C 1S -0.01240 0.00389 0.00864 0.00566 -0.00502 2 2S -0.02265 -0.03957 -0.06288 0.12847 0.14083 3 2PX 0.12892 0.11255 -0.16399 0.08294 -0.32972 4 2PY 0.12885 0.08234 0.17648 -0.48678 -0.06218 5 2PZ 0.05591 -0.17771 -0.25778 -0.05961 0.16493 6 3S 0.04170 0.19120 0.58635 -0.27867 -0.30543 7 3PX -0.27091 -0.12453 0.29818 -0.17615 0.45025 8 3PY -0.29629 -0.09878 -0.25422 0.88551 0.22308 9 3PZ -0.01809 0.40529 0.28795 0.04298 -0.28107 10 4XX -0.00880 0.02522 0.00918 0.00084 -0.02778 11 4YY -0.02684 0.00756 0.07164 0.01167 0.02290 12 4ZZ 0.01383 -0.02666 -0.06039 0.01878 0.02908 13 4XY -0.02854 0.02078 -0.00814 0.05718 -0.01525 14 4XZ -0.01118 -0.03489 -0.00017 -0.01581 0.03655 15 4YZ -0.01001 -0.02068 -0.00051 0.02733 0.00138 16 2 C 1S 0.02251 -0.01266 -0.00871 0.00376 -0.00332 17 2S -0.06167 0.09755 0.07457 -0.02287 0.04505 18 2PX -0.18039 0.02585 -0.01093 -0.15563 -0.08429 19 2PY -0.16062 0.01213 0.35453 0.29694 -0.04007 20 2PZ 0.01590 -0.07242 -0.01316 0.04297 0.08754 21 3S -0.37604 -0.69829 -0.43090 0.16372 0.00395 22 3PX 0.31386 0.08952 -0.33651 0.65084 -0.10390 23 3PY 0.24103 0.06720 -0.74198 -0.28886 0.37222 24 3PZ -0.16545 -0.39031 0.00041 0.05572 -0.04809 25 4XX 0.01564 -0.06089 -0.01570 -0.02853 0.00097 26 4YY -0.04705 -0.00969 -0.02886 0.07050 0.00921 27 4ZZ 0.02744 0.05028 0.03046 -0.03661 -0.00206 28 4XY 0.00881 -0.00740 0.03566 0.03404 0.05241 29 4XZ -0.04320 0.05347 -0.00519 -0.00224 -0.01537 30 4YZ -0.01027 0.00934 0.02299 0.02564 0.00158 31 3 C 1S -0.00332 0.00504 -0.00748 -0.00903 0.00108 32 2S -0.05088 -0.07048 -0.04697 0.06683 -0.07556 33 2PX 0.11416 0.21343 -0.09468 0.16824 0.23995 34 2PY -0.03825 -0.02059 -0.40863 0.22432 -0.13022 35 2PZ 0.04896 -0.19665 0.17701 0.27510 -0.02255 36 3S 0.17920 0.25093 -0.00430 -0.48726 0.29619 37 3PX -0.25505 -0.22858 0.06117 -0.33458 -0.37864 38 3PY 0.09505 0.08606 0.77193 -0.31514 0.27596 39 3PZ -0.00741 0.42322 -0.26113 -0.45153 -0.01190 40 4XX -0.01881 0.03681 -0.05010 0.00307 0.01225 41 4YY 0.00233 -0.00511 0.02175 -0.08474 -0.01062 42 4ZZ 0.00263 -0.03277 0.00677 0.06649 -0.00761 43 4XY 0.00877 -0.00511 0.03656 0.01025 0.01062 44 4XZ -0.00739 -0.04435 0.02851 -0.00523 -0.01514 45 4YZ 0.00101 0.00812 0.03694 -0.01042 -0.00599 46 4 H 1S 0.05896 -0.01064 0.21764 -0.25446 0.00308 47 2S 0.00117 0.07659 0.00389 0.10818 0.03938 48 5 H 1S -0.01780 0.21201 -0.13672 0.10479 0.08066 49 2S 0.01441 -0.10106 0.09510 0.04013 -0.08946 50 6 H 1S 0.00819 -0.21427 0.10093 0.28980 -0.01443 51 2S -0.07485 -0.10765 0.01455 0.05963 0.03269 52 7 C 1S -0.01133 0.00862 0.00817 -0.00273 0.00003 53 2S 0.16983 -0.09762 -0.02677 -0.01975 0.17221 54 2PX 0.11581 -0.58530 0.19838 -0.03637 -0.13128 55 2PY 0.06441 -0.08007 -0.25989 -0.14242 0.33264 56 2PZ -0.37144 0.02511 0.11159 0.12670 -0.18781 57 3S -0.11232 0.32235 -0.01169 0.23992 0.03710 58 3PX 0.12289 1.20696 -0.35631 0.17430 0.02025 59 3PY -0.14967 0.16382 0.91823 0.41678 -0.54973 60 3PZ 0.50479 0.03375 -0.19234 -0.48462 0.25390 61 4XX 0.04360 0.02903 -0.01126 -0.01023 0.05583 62 4YY 0.03317 0.02287 0.02309 0.00118 -0.03932 63 4ZZ -0.05087 -0.04316 -0.01442 0.00189 0.04391 64 4XY 0.01358 -0.03503 -0.00353 -0.03095 -0.06522 65 4XZ -0.05117 0.03302 -0.00219 -0.03050 -0.00419 66 4YZ -0.01740 -0.01178 0.02589 0.01943 -0.03072 67 8 C 1S -0.01222 -0.01297 0.00021 -0.01559 0.03506 68 2S -0.02023 0.04799 0.14003 0.11606 0.07652 69 2PX -0.07595 0.01696 0.27585 0.06143 0.15665 70 2PY 0.07045 -0.28851 -0.13961 -0.11501 -0.25099 71 2PZ -0.27779 0.06824 0.05879 -0.12561 0.08836 72 3S 0.10605 -0.23038 -0.78070 -0.40001 -0.11271 73 3PX 0.18162 -0.15467 -0.70026 -0.32242 -0.08856 74 3PY -0.23657 0.45352 0.32268 0.15494 0.88287 75 3PZ 0.09867 -0.02181 0.11935 0.38390 -0.18578 76 4XX 0.01480 0.02705 -0.01190 -0.00427 0.00322 77 4YY -0.02952 -0.01948 -0.01606 -0.02265 0.08331 78 4ZZ 0.00868 -0.00813 0.03085 0.01937 -0.03602 79 4XY 0.01490 -0.06032 0.03007 0.00318 -0.02542 80 4XZ 0.00305 0.02788 0.00176 0.00120 0.02803 81 4YZ -0.07016 -0.02269 -0.01636 -0.02894 -0.00278 82 9 C 1S 0.00496 0.02385 -0.00190 0.01321 0.00640 83 2S -0.02291 -0.16757 -0.03916 0.01402 0.22966 84 2PX -0.05299 -0.18638 -0.20177 -0.12654 -0.32743 85 2PY -0.09823 -0.21426 0.06239 -0.14470 0.46993 86 2PZ -0.35809 -0.04647 -0.08898 -0.13501 -0.11300 87 3S -0.07526 0.57242 0.22020 -0.04045 0.16906 88 3PX 0.02703 0.71250 0.43754 0.28219 0.54550 89 3PY 0.19464 0.40116 -0.08648 0.21807 -0.35664 90 3PZ 0.82763 0.22337 -0.00550 0.13059 0.21830 91 4XX -0.04930 0.01205 -0.02084 -0.01524 0.01757 92 4YY 0.00854 0.01619 0.00339 0.02057 0.02312 93 4ZZ 0.05104 -0.00028 -0.00006 0.01187 0.01814 94 4XY -0.02244 0.04342 0.00083 0.01528 0.04281 95 4XZ 0.02888 -0.00577 -0.00905 -0.02002 0.00781 96 4YZ 0.05524 0.01287 0.01388 0.02487 0.00826 97 10 H 1S -0.19681 0.19880 -0.01038 0.05508 0.08795 98 2S -0.09493 0.10218 0.09443 0.10029 -0.02224 99 11 H 1S 0.36818 0.12853 0.02876 0.12885 0.07286 100 2S 0.21055 0.06712 -0.15923 -0.01884 0.02562 101 12 H 1S -0.21419 -0.09029 -0.09804 -0.12906 0.03386 102 2S 0.22803 -0.04582 -0.11755 -0.13498 -0.05048 103 13 H 1S 0.22468 -0.10733 0.10412 0.09398 -0.03547 104 2S -0.18808 0.05488 0.25212 0.17456 -0.10794 105 14 H 1S 0.04386 0.04243 0.16332 -0.02493 -0.23956 106 2S -0.11338 -0.13921 0.17486 0.08391 -0.22230 107 15 H 1S -0.31061 -0.17696 0.01713 0.05953 0.08437 108 2S 0.00484 0.04559 0.06765 0.14038 -0.05019 109 16 H 1S 0.09356 0.22590 0.09399 -0.13647 -0.03884 110 2S 0.07633 -0.30906 -0.09514 0.14749 0.04783 111 17 H 1S 0.04495 -0.01161 0.18201 -0.22861 0.04582 112 2S 0.01223 0.00511 -0.07571 0.01433 -0.10206 113 18 H 1S 0.04448 -0.19463 -0.24992 0.02069 0.12168 114 2S -0.07357 -0.10913 0.02876 0.05058 0.01404 115 19 H 1S 0.01226 0.18928 -0.05825 0.03553 -0.20905 116 2S 0.02567 -0.05602 -0.13122 -0.02324 0.04667 51 52 53 54 55 V V V V V Eigenvalues -- 0.40852 0.45357 0.46185 0.49685 0.53859 1 1 C 1S -0.00363 -0.02510 -0.00445 0.00564 -0.00308 2 2S -0.00183 0.17695 0.01972 -0.12226 -0.00752 3 2PX 0.06512 -0.32532 0.02366 -0.06072 -0.06298 4 2PY 0.05536 -0.39683 -0.06170 0.28227 0.00844 5 2PZ 0.20629 -0.33741 -0.28942 0.02111 -0.22338 6 3S -0.10593 -0.07987 0.02228 0.62515 0.27609 7 3PX 0.00698 0.56829 -0.10389 0.08400 -0.17632 8 3PY -0.17503 0.57773 0.06864 -0.41622 -0.10595 9 3PZ -0.45433 0.61863 0.56790 -0.01278 0.67624 10 4XX -0.00384 0.02273 0.01552 -0.01680 0.00519 11 4YY -0.04433 0.00511 0.00312 0.03425 0.00783 12 4ZZ 0.03679 -0.02332 -0.01994 -0.01564 -0.01077 13 4XY 0.00351 -0.00248 -0.02090 0.01606 -0.01326 14 4XZ 0.01134 0.00210 -0.01501 0.04109 0.00386 15 4YZ -0.00160 0.00421 0.01395 0.03566 0.02646 16 2 C 1S 0.00267 0.06111 -0.00542 -0.01905 0.02657 17 2S -0.09183 -0.44332 -0.06000 0.22908 -0.02768 18 2PX -0.02204 0.36080 0.02001 0.39458 -0.66931 19 2PY -0.12218 0.01164 -0.07034 0.10415 0.28222 20 2PZ -0.00830 -0.19063 0.02688 0.37430 0.41601 21 3S 0.64789 1.39267 0.91975 -0.81810 0.18015 22 3PX -0.33063 -0.85755 -0.58515 -0.83604 1.71908 23 3PY 0.03322 0.07458 0.02353 -0.06724 -0.79328 24 3PZ 0.27987 0.38154 -0.01999 -0.68683 -1.32426 25 4XX 0.02646 0.00643 0.03971 0.01655 0.04103 26 4YY 0.00267 0.05078 -0.01878 0.00751 0.02876 27 4ZZ -0.02336 -0.03692 -0.00272 -0.02963 -0.03715 28 4XY -0.04669 0.01162 0.03347 0.01141 -0.02166 29 4XZ -0.00753 0.01212 -0.05615 -0.00517 -0.01264 30 4YZ -0.03379 0.00629 0.01845 -0.01276 -0.01181 31 3 C 1S -0.00721 -0.01655 0.00380 0.01212 -0.02845 32 2S 0.11507 0.07402 -0.10255 -0.14799 0.14885 33 2PX -0.31938 -0.28808 0.18417 0.13610 -0.21627 34 2PY 0.25223 0.21535 -0.14886 -0.23766 0.22717 35 2PZ -0.01269 -0.24069 0.28477 -0.09644 -0.43463 36 3S -0.11754 0.14943 0.15941 0.59736 -0.54309 37 3PX 0.45571 0.45120 -0.24152 -0.22065 0.50252 38 3PY -0.30896 -0.11521 0.28467 0.51873 -0.74103 39 3PZ -0.05189 0.42475 -0.49738 0.20822 1.31473 40 4XX -0.01416 0.02172 -0.03497 0.01540 -0.00745 41 4YY 0.02205 0.00057 -0.02085 0.02380 0.00556 42 4ZZ 0.00562 -0.02726 0.03502 -0.03704 -0.01314 43 4XY -0.01953 0.00680 -0.00571 -0.01725 0.05887 44 4XZ 0.02379 -0.00120 0.01915 0.02054 -0.00345 45 4YZ 0.00159 0.00258 0.00241 -0.01568 -0.02114 46 4 H 1S 0.01939 -0.02207 -0.02039 -0.00285 -0.04127 47 2S 0.00132 0.08998 0.04942 0.04162 -0.13567 48 5 H 1S -0.15118 0.03695 -0.08697 -0.01032 -0.12171 49 2S 0.02836 -0.04624 0.05858 0.03750 0.11454 50 6 H 1S 0.01518 -0.16954 0.18037 -0.00531 -0.16089 51 2S 0.01134 -0.16397 0.02340 -0.03285 -0.59316 52 7 C 1S 0.02205 -0.03076 0.00376 0.00829 0.00722 53 2S -0.09325 0.15942 0.06388 -0.09930 -0.08955 54 2PX 0.31054 0.30057 0.18181 0.04647 -0.03644 55 2PY -0.15382 0.14321 0.15676 0.11672 -0.06273 56 2PZ -0.07732 -0.20192 -0.45296 0.24467 -0.11249 57 3S 0.05984 -0.48110 -0.34297 0.02389 1.09504 58 3PX -0.69426 -0.62832 -0.86540 -0.18992 0.38444 59 3PY 0.28916 -0.43406 -0.58460 -0.49780 0.52267 60 3PZ 0.35898 0.51583 1.64059 -0.53155 -0.05047 61 4XX -0.04452 -0.04458 0.01401 -0.02566 0.04528 62 4YY 0.05192 0.01814 0.01208 -0.00112 -0.04044 63 4ZZ -0.01105 0.00090 -0.01839 0.01755 0.02027 64 4XY -0.03944 -0.03585 0.00198 -0.03909 0.01047 65 4XZ -0.00436 0.04348 -0.01692 -0.02142 -0.06981 66 4YZ -0.05423 0.00068 -0.04302 0.00408 0.00961 67 8 C 1S -0.04424 0.00477 -0.00926 -0.02315 0.00029 68 2S 0.19355 -0.05160 0.00232 0.13534 0.15693 69 2PX 0.30961 -0.08238 -0.39345 -0.35990 -0.09534 70 2PY -0.41459 -0.11164 -0.18992 -0.37608 -0.07764 71 2PZ 0.21900 -0.01906 0.22773 -0.25390 -0.04615 72 3S -0.53865 0.18562 0.00423 -0.41450 -0.64192 73 3PX -0.46084 0.20388 0.98295 0.61961 0.12229 74 3PY 1.02930 0.36202 0.28173 1.00732 0.07751 75 3PZ -0.73406 -0.00515 -0.81772 0.66853 0.28298 76 4XX 0.04771 0.02205 -0.02606 0.03437 -0.07265 77 4YY -0.06013 0.00419 -0.02253 -0.03264 0.01138 78 4ZZ -0.01150 -0.03054 0.03296 -0.02855 0.05658 79 4XY -0.02837 0.00630 -0.04454 -0.01558 -0.00137 80 4XZ 0.02139 -0.00477 0.03235 -0.01470 0.01553 81 4YZ 0.01443 -0.03617 0.02362 -0.03185 -0.01863 82 9 C 1S 0.02664 -0.00199 0.01858 0.03154 0.01760 83 2S -0.11552 0.05272 -0.01929 -0.02857 0.05685 84 2PX -0.27367 0.05969 -0.03078 0.15506 0.00503 85 2PY -0.25669 0.02441 -0.26874 -0.39644 -0.12637 86 2PZ -0.08483 -0.05578 0.26052 -0.07264 0.14533 87 3S 0.31322 0.10790 0.10551 0.50328 -0.00977 88 3PX 0.58074 -0.17753 0.01706 -0.30129 0.09315 89 3PY 0.45684 -0.04139 0.53242 0.87452 0.41286 90 3PZ 0.33670 0.11434 -0.55823 0.11477 -0.47529 91 4XX -0.05478 -0.02207 -0.03553 -0.01867 0.00104 92 4YY 0.04465 0.02441 0.03163 0.07344 0.00384 93 4ZZ 0.01396 0.00407 0.03021 -0.02107 0.02298 94 4XY 0.03338 -0.00823 0.05794 0.03581 0.04052 95 4XZ -0.02266 0.02382 0.03517 -0.02288 -0.00653 96 4YZ -0.00541 0.04701 -0.05753 0.06162 -0.00946 97 10 H 1S 0.14792 -0.19421 0.18234 -0.00095 0.18438 98 2S -0.03174 0.02727 0.15963 0.07140 0.22872 99 11 H 1S 0.11493 0.09643 -0.08289 0.14985 0.05445 100 2S 0.16526 -0.06951 -0.02673 0.08560 -0.15704 101 12 H 1S -0.15016 -0.16280 0.16277 -0.24140 0.05498 102 2S 0.02259 0.03261 0.31382 -0.28573 -0.05251 103 13 H 1S -0.33667 0.06633 -0.15991 -0.04857 0.13689 104 2S -0.39733 -0.21351 -0.46519 -0.10730 0.21269 105 14 H 1S 0.15036 -0.06774 -0.05551 -0.04426 -0.03990 106 2S -0.08363 -0.20336 -0.08481 -0.10985 0.46755 107 15 H 1S -0.00269 -0.06429 -0.20669 0.13854 0.12654 108 2S -0.01391 -0.18111 -0.61965 0.18424 -0.28279 109 16 H 1S -0.06583 0.16816 -0.05941 -0.18651 -0.03476 110 2S 0.10725 0.15953 -0.10058 -0.15790 -0.24181 111 17 H 1S -0.07282 -0.06654 0.04548 -0.06507 0.09252 112 2S 0.13958 -0.00699 -0.12559 -0.10955 0.00567 113 18 H 1S 0.17920 -0.19159 -0.09206 0.08886 -0.01922 114 2S 0.06351 -0.24065 -0.12478 -0.06937 -0.30153 115 19 H 1S -0.00373 -0.00108 0.04897 -0.12671 -0.10160 116 2S -0.09029 -0.02134 0.16017 0.07054 0.19867 56 57 58 59 60 V V V V V Eigenvalues -- 0.55132 0.55754 0.57858 0.62470 0.64439 1 1 C 1S -0.03034 0.00720 0.02764 -0.01496 0.00076 2 2S 0.11464 -0.13053 -0.06352 0.03013 -0.16603 3 2PX -0.08414 0.25066 0.12999 0.09227 -0.10020 4 2PY -0.33028 -0.00959 0.26129 -0.15406 -0.00023 5 2PZ -0.26224 0.02839 -0.37126 0.11164 0.24255 6 3S -0.61794 0.70437 -0.21558 0.27097 0.90804 7 3PX 0.43429 -0.62048 -0.26810 -0.44749 0.31831 8 3PY 1.09890 -0.14248 -0.86068 0.52955 -0.18807 9 3PZ 0.96724 -0.04717 1.15618 -0.42287 -0.70115 10 4XX 0.02811 -0.02868 0.04727 -0.03106 0.00541 11 4YY -0.04100 0.01446 -0.01094 0.02416 0.01017 12 4ZZ -0.01056 0.01539 -0.02538 0.00521 -0.01764 13 4XY -0.03637 0.02195 -0.01930 0.00197 0.04653 14 4XZ -0.01651 -0.01153 -0.01912 -0.00376 -0.00424 15 4YZ 0.00665 0.02819 0.03645 0.00451 -0.01702 16 2 C 1S 0.00910 -0.00163 0.00260 0.00277 0.00665 17 2S 0.03698 0.01103 0.02730 0.03100 0.00361 18 2PX -0.15249 0.23696 0.11650 -0.15139 0.18497 19 2PY -0.82166 0.16012 0.13096 0.09135 0.12119 20 2PZ 0.32128 0.18165 0.25037 -0.25835 0.05166 21 3S -0.44288 0.08338 -0.47419 0.17338 -0.26910 22 3PX 0.62624 -0.47608 -0.03943 0.61004 -0.87513 23 3PY 2.14242 -0.83480 0.17938 -0.63025 -0.78528 24 3PZ -1.09536 -0.82058 -1.08690 0.68398 -0.24508 25 4XX -0.00450 0.02092 0.03509 0.01319 -0.02510 26 4YY 0.04073 -0.01453 -0.01374 0.01600 0.03220 27 4ZZ -0.03545 -0.00707 -0.03297 0.00028 -0.00618 28 4XY 0.04126 0.04255 -0.04292 0.02113 -0.01023 29 4XZ 0.00830 -0.04036 -0.00745 -0.02068 0.00437 30 4YZ 0.01591 -0.02515 -0.01285 0.00428 0.00983 31 3 C 1S 0.01952 0.01433 -0.01355 0.00274 -0.00835 32 2S -0.12928 -0.01803 -0.04719 0.10032 -0.02737 33 2PX 0.11219 0.19189 0.01892 -0.06312 -0.29123 34 2PY -0.19990 -0.13617 0.19334 -0.15130 -0.29618 35 2PZ -0.06841 -0.39295 0.09904 -0.16090 0.04536 36 3S 0.72230 -0.28169 0.61041 -0.79113 0.24733 37 3PX -0.68948 -0.47645 -0.04526 0.29663 0.83115 38 3PY 0.59025 0.45256 -0.47313 0.18575 0.68353 39 3PZ 0.20692 1.13654 -0.11235 0.45685 -0.12895 40 4XX 0.00087 0.01607 -0.01287 0.01092 0.03327 41 4YY 0.02646 -0.00180 -0.00162 -0.00230 -0.04670 42 4ZZ -0.01311 -0.01240 0.01375 -0.00995 0.01019 43 4XY -0.02850 0.03549 -0.03762 0.04611 -0.02244 44 4XZ 0.02652 -0.00888 0.00649 0.00390 0.02355 45 4YZ -0.02200 -0.03451 -0.02674 0.00346 0.00521 46 4 H 1S 0.16750 0.08549 -0.22662 0.11173 -0.21958 47 2S 0.14312 0.29773 -0.26297 0.24622 0.53588 48 5 H 1S -0.04079 0.22667 -0.16914 0.07853 -0.03263 49 2S 0.27651 0.45249 -0.02900 0.05058 -0.53345 50 6 H 1S 0.10041 0.02372 -0.00447 -0.04197 0.02769 51 2S -0.08277 -0.38870 -0.10786 -0.14386 -0.14054 52 7 C 1S 0.01254 -0.01691 -0.00487 -0.01025 0.00477 53 2S -0.15804 0.06282 -0.08338 0.17205 0.03417 54 2PX -0.09205 0.26965 -0.04578 0.13550 -0.30375 55 2PY -0.21593 -0.52171 0.10291 0.01343 -0.40362 56 2PZ 0.13683 -0.20594 0.05322 0.14760 -0.61661 57 3S 0.87125 -0.01389 0.55054 -0.36922 -0.41732 58 3PX 0.78672 -0.61643 0.58101 -0.46567 0.65615 59 3PY 0.30465 1.06228 -0.65646 0.15670 1.06500 60 3PZ -0.57285 0.94873 -0.02723 -0.49347 1.46755 61 4XX -0.00212 0.02541 0.00929 0.02922 -0.02370 62 4YY -0.02031 -0.04626 -0.06067 0.01573 -0.05031 63 4ZZ 0.02426 0.01462 0.04881 -0.02461 0.06808 64 4XY 0.01269 -0.01673 0.01281 0.00059 -0.01386 65 4XZ -0.03868 -0.03266 0.01121 -0.01529 0.04174 66 4YZ -0.00988 0.01944 -0.07610 0.00290 0.00125 67 8 C 1S -0.00624 -0.01723 -0.00781 0.00301 0.01039 68 2S -0.07697 -0.13342 -0.22359 0.11693 -0.05963 69 2PX 0.02898 0.05467 0.13267 -0.19286 0.01857 70 2PY 0.03981 0.17938 0.03827 -0.07530 0.05072 71 2PZ 0.11097 0.02847 0.39805 0.05747 0.13719 72 3S 0.11548 0.15730 1.11593 -0.62289 0.14323 73 3PX -0.13994 -0.42244 0.14099 0.47045 0.14566 74 3PY -0.09303 -0.27531 -0.33351 0.33294 -0.36749 75 3PZ -0.26479 -0.24792 -1.28000 -0.48979 -0.70172 76 4XX 0.03896 -0.01368 0.02094 -0.04063 0.00141 77 4YY -0.03134 -0.04061 0.00259 -0.00124 0.02964 78 4ZZ -0.02851 0.01074 -0.04969 0.04720 -0.02156 79 4XY 0.01805 0.05088 -0.01284 -0.02799 -0.00901 80 4XZ -0.03051 0.04005 -0.05346 0.04111 -0.01431 81 4YZ 0.02425 0.00669 0.00916 0.06469 0.00424 82 9 C 1S -0.00250 -0.02272 -0.01756 0.00235 0.00827 83 2S -0.09619 0.02555 0.07630 0.08142 -0.10757 84 2PX 0.03977 -0.30486 0.00991 0.22788 0.40687 85 2PY 0.03596 0.04225 0.08150 -0.13230 0.08667 86 2PZ -0.13718 0.11044 -0.52541 -0.78164 -0.16162 87 3S 0.11513 -0.34591 -0.50268 -0.01810 0.42513 88 3PX -0.07356 0.50225 -0.42761 -0.69524 -0.45619 89 3PY -0.10067 -0.39376 -0.42957 0.39228 -0.14083 90 3PZ 0.59108 -0.54250 1.64572 1.74117 0.71159 91 4XX -0.00567 -0.02919 0.03376 0.04864 -0.00484 92 4YY -0.00321 0.01622 -0.01151 0.02603 -0.04145 93 4ZZ -0.01416 -0.00620 -0.02586 -0.05391 0.04674 94 4XY -0.03109 -0.03592 -0.03137 0.05873 0.02684 95 4XZ -0.02927 0.04687 0.00721 -0.03189 -0.01857 96 4YZ 0.01156 -0.04065 0.01750 -0.12245 0.00456 97 10 H 1S -0.00112 -0.24266 -0.17721 0.39619 0.31705 98 2S -0.29977 0.45263 -0.72546 -1.31423 -0.87480 99 11 H 1S 0.04180 -0.25139 -0.17665 -0.56684 0.23579 100 2S 0.22575 -0.22559 0.95978 1.67819 0.09898 101 12 H 1S -0.04477 -0.15863 0.00577 0.07302 0.03031 102 2S 0.09764 0.15402 0.49566 0.06273 0.44025 103 13 H 1S -0.06767 -0.15362 0.03387 -0.03675 0.08791 104 2S -0.09770 -0.01162 -0.75958 -0.05531 -0.30357 105 14 H 1S 0.04794 -0.42069 -0.32995 -0.01891 -0.20450 106 2S 0.17040 0.59319 -0.28383 0.12808 1.20476 107 15 H 1S 0.15256 -0.07106 0.08585 -0.22678 0.39358 108 2S 0.07906 -0.68973 -0.09270 0.55659 -1.28198 109 16 H 1S -0.09929 -0.07639 -0.15410 -0.05307 -0.00214 110 2S -0.24228 -0.38396 -0.35722 0.43689 -0.12174 111 17 H 1S -0.15664 -0.12273 0.17485 -0.08106 -0.13003 112 2S -0.15164 -0.12878 0.48871 -0.51604 0.08470 113 18 H 1S -0.19034 0.08022 0.02724 -0.06037 -0.06953 114 2S -0.47833 -0.04738 -0.38312 0.18463 0.28679 115 19 H 1S -0.12401 -0.00048 0.24283 -0.11538 0.00453 116 2S -0.13530 0.20459 0.42907 0.07918 -0.54591 61 62 63 64 65 V V V V V Eigenvalues -- 0.64743 0.65773 0.68375 0.71636 0.73380 1 1 C 1S 0.01436 -0.01617 -0.00201 -0.01889 0.00414 2 2S 0.03414 0.00935 0.02193 -0.09997 -0.14222 3 2PX -0.16799 -0.35973 -0.40230 0.33894 0.08127 4 2PY 0.12158 0.19906 0.17916 -0.05720 0.00021 5 2PZ -0.21158 -0.03722 -0.05995 -0.23265 -0.28390 6 3S -0.24346 -0.12421 0.03286 0.80388 0.51004 7 3PX 0.37624 0.97739 1.14674 -0.84044 -0.38967 8 3PY -0.43971 -0.00398 -0.56917 0.11659 -0.05566 9 3PZ 0.57011 0.09169 0.08277 0.54135 0.31966 10 4XX 0.04188 0.02954 0.01934 -0.05469 -0.06433 11 4YY -0.02481 -0.03617 -0.00336 0.02265 -0.00075 12 4ZZ -0.00473 -0.00529 -0.01332 0.01583 0.05642 13 4XY 0.01194 0.02638 0.00747 0.00912 0.02766 14 4XZ -0.00611 0.01644 0.06174 0.03670 0.01404 15 4YZ 0.00281 0.01366 -0.00866 0.05772 0.01926 16 2 C 1S 0.00715 -0.00817 0.00083 -0.00417 -0.01358 17 2S 0.06224 0.05552 0.05637 -0.04069 0.33416 18 2PX 0.18679 -0.20746 0.00798 0.01932 -0.06290 19 2PY -0.05343 -0.09760 0.02104 0.13974 0.06688 20 2PZ 0.20645 -0.37341 -0.04658 0.01895 -0.27459 21 3S -0.09037 -0.27258 -0.17090 -0.22677 -0.97496 22 3PX -0.48734 0.27061 -0.22534 -0.40209 0.18841 23 3PY 0.43308 0.54180 0.04510 -0.51670 -0.38445 24 3PZ -0.48704 0.53950 0.01133 -0.63892 0.32773 25 4XX -0.00639 -0.00599 0.01275 -0.02491 0.01589 26 4YY -0.00825 0.04978 0.01951 0.05931 0.02955 27 4ZZ 0.02679 -0.03857 -0.01897 -0.05490 -0.03082 28 4XY -0.00766 -0.01306 -0.01204 -0.00479 0.01348 29 4XZ -0.01366 -0.01475 -0.00462 -0.03732 0.01887 30 4YZ 0.00172 -0.02220 -0.00149 -0.00764 -0.00161 31 3 C 1S 0.01008 -0.02351 -0.01207 -0.01925 0.02331 32 2S -0.03728 -0.05913 -0.08517 -0.12329 -0.21532 33 2PX 0.17775 -0.06992 0.30931 -0.26134 0.02953 34 2PY 0.17377 0.00457 0.26571 -0.32867 -0.00064 35 2PZ -0.04780 0.19525 -0.01083 -0.16294 -0.04528 36 3S 0.35230 0.50052 0.40413 0.44922 0.09479 37 3PX -0.74597 0.27906 -0.77051 1.02734 0.11901 38 3PY -0.22736 -0.29246 -0.76618 0.95057 0.12623 39 3PZ 0.06085 -0.57774 -0.00462 0.42798 0.10599 40 4XX -0.00971 -0.00887 -0.03422 0.03207 0.01645 41 4YY 0.00994 -0.00171 0.00223 -0.07292 -0.00150 42 4ZZ 0.01201 -0.00413 0.01024 0.00851 -0.02662 43 4XY -0.01647 -0.02788 -0.02206 -0.01544 0.02237 44 4XZ -0.01385 0.00569 -0.00951 0.07047 -0.01807 45 4YZ -0.01720 0.00135 -0.02953 0.00324 0.02198 46 4 H 1S -0.00220 -0.18088 -0.16511 -0.23693 0.21017 47 2S -0.24193 -0.24081 -0.53224 0.94518 0.00662 48 5 H 1S 0.10092 -0.23095 -0.08204 -0.24437 0.15111 49 2S 0.34733 -0.29721 0.42548 -0.46938 -0.21548 50 6 H 1S 0.10344 -0.16497 -0.02190 0.05329 -0.00681 51 2S 0.00645 0.17327 -0.03059 -0.64691 -0.03887 52 7 C 1S 0.00258 -0.00431 -0.00334 -0.00671 0.02265 53 2S -0.10907 0.03181 0.03027 -0.10572 -0.88541 54 2PX 0.19232 -0.23360 0.01555 -0.16385 -0.04739 55 2PY -0.00372 -0.26156 -0.21256 0.30206 0.28904 56 2PZ -0.23189 -0.09021 0.05354 0.10093 -0.42912 57 3S 0.41166 -0.27652 -0.19490 0.15890 2.10379 58 3PX -0.36315 0.79681 -0.12127 0.63254 0.13826 59 3PY 0.04216 0.23302 0.65798 -0.97698 -0.45253 60 3PZ 0.22393 0.16108 0.15776 0.28449 0.72854 61 4XX -0.03877 0.03101 -0.01066 0.00529 -0.12830 62 4YY 0.01205 -0.05666 0.07272 0.06767 0.00705 63 4ZZ 0.00496 0.03409 -0.06393 -0.09213 0.02723 64 4XY 0.00901 -0.01598 -0.03281 -0.00691 0.02224 65 4XZ -0.00043 0.01888 -0.04521 -0.00091 -0.00521 66 4YZ 0.00877 -0.01787 0.03625 -0.06429 0.06265 67 8 C 1S 0.00470 -0.01558 -0.02185 -0.01654 -0.01264 68 2S -0.05173 0.05878 0.27493 -0.24495 0.17919 69 2PX 0.34394 0.01742 -0.16989 0.25214 -0.01640 70 2PY 0.01704 -0.05129 0.44479 0.22420 0.11881 71 2PZ -0.71497 -0.42567 0.22439 -0.21332 0.07219 72 3S 0.14339 -0.29241 -0.54015 1.50614 -0.25441 73 3PX -0.89576 0.04072 0.05594 -0.41919 0.03227 74 3PY -0.08320 0.26657 -0.83678 -0.84529 -0.31663 75 3PZ 1.55168 1.13484 -0.57378 0.49842 -0.20698 76 4XX -0.01701 0.01793 0.04292 0.03729 0.01573 77 4YY -0.00582 -0.00648 0.00886 0.01127 -0.01827 78 4ZZ 0.01427 -0.02029 -0.01814 -0.05440 0.00111 79 4XY -0.03583 -0.02239 0.05714 -0.02654 0.04838 80 4XZ 0.00174 0.01859 0.12076 0.05480 0.00873 81 4YZ 0.13591 0.03649 -0.02640 0.03106 -0.01190 82 9 C 1S 0.00936 -0.02455 0.00270 -0.00423 -0.01438 83 2S -0.05271 0.16131 -0.12895 -0.11140 0.13493 84 2PX 0.11087 -0.19151 0.20378 0.08209 -0.06814 85 2PY 0.12749 -0.31103 0.23265 0.26737 -0.04191 86 2PZ -0.13495 0.01723 -0.04267 0.11969 -0.11735 87 3S -0.07911 0.05607 0.13800 -0.16210 -0.39404 88 3PX -0.09315 0.58478 -0.33895 -0.09670 0.11622 89 3PY -0.30858 0.68255 -0.69851 -1.00996 -0.11747 90 3PZ -0.15162 -0.22429 0.04399 -0.34039 0.14680 91 4XX -0.00119 0.05252 -0.06413 -0.03412 -0.01719 92 4YY -0.01990 0.06156 -0.00478 -0.03707 0.02686 93 4ZZ 0.00482 -0.07871 0.03335 0.04313 -0.02978 94 4XY 0.03990 -0.01395 -0.00573 -0.00631 -0.02798 95 4XZ -0.05759 0.05483 -0.04020 -0.01582 0.00821 96 4YZ -0.09737 -0.01539 -0.04418 -0.01551 -0.00662 97 10 H 1S 0.31326 -0.40540 0.33592 0.06331 -0.14431 98 2S -0.48866 0.80004 -0.70365 -0.26357 0.19956 99 11 H 1S -0.03918 -0.33615 0.00869 0.18048 -0.21680 100 2S 0.07000 0.36767 -0.26091 -0.62538 0.34604 101 12 H 1S 0.41730 0.01478 -0.61328 -0.01098 -0.22563 102 2S -1.40100 -0.64888 1.21838 -0.27723 0.54402 103 13 H 1S -0.34977 -0.27841 -0.26250 -0.36529 0.00455 104 2S 1.34253 0.71682 0.30731 0.71302 0.05407 105 14 H 1S 0.13268 -0.34322 0.15144 0.07481 0.48940 106 2S -0.22630 0.64416 0.07739 -0.91191 -1.18180 107 15 H 1S 0.14898 -0.03098 -0.22182 -0.45493 0.54791 108 2S -0.32535 -0.25149 0.11488 0.34856 -1.35389 109 16 H 1S 0.18861 -0.31992 -0.10258 -0.30168 -0.23523 110 2S -0.36577 0.62471 0.08637 -0.08149 0.68506 111 17 H 1S 0.04472 -0.19946 0.07840 -0.17451 -0.12230 112 2S 0.40544 0.42342 0.62037 -0.34598 0.01904 113 18 H 1S 0.07887 -0.11134 0.04296 0.04331 0.28406 114 2S -0.24826 -0.21325 -0.22508 -0.50761 -0.52658 115 19 H 1S 0.20820 -0.08631 -0.12381 -0.32115 -0.09648 116 2S -0.04621 -0.48442 -0.35444 0.72914 0.36582 66 67 68 69 70 V V V V V Eigenvalues -- 0.74239 0.75484 0.76114 0.76967 0.78485 1 1 C 1S 0.01359 -0.01552 -0.01604 -0.00340 -0.03450 2 2S 0.03803 -0.00338 -0.18828 0.25137 -0.08369 3 2PX 0.26657 0.02360 0.17227 0.24052 0.04742 4 2PY -0.03100 0.07652 -0.06509 -0.06464 -0.08443 5 2PZ -0.05216 -0.20158 -0.01551 0.33819 0.45936 6 3S -0.49979 0.23148 0.43504 -0.64270 0.79242 7 3PX -0.10963 -0.15114 0.09744 -0.83296 0.07453 8 3PY 0.10627 -0.09762 0.07830 0.31623 -0.03479 9 3PZ -0.03882 0.19713 0.07755 -0.19624 -0.94295 10 4XX 0.01693 -0.05173 -0.03270 0.07964 0.02414 11 4YY 0.04797 -0.02686 0.02570 0.07128 0.04335 12 4ZZ -0.05231 0.06565 -0.03978 -0.11534 -0.09930 13 4XY -0.07061 0.05770 -0.07195 -0.04754 0.02031 14 4XZ 0.06457 -0.01309 0.10934 -0.09537 -0.01757 15 4YZ -0.03522 0.03555 -0.01485 0.02852 -0.03723 16 2 C 1S -0.01158 -0.00769 -0.00278 -0.00140 -0.00099 17 2S 0.40843 0.01760 -0.33603 0.14201 -0.43419 18 2PX 0.02248 0.00760 0.00285 -0.11993 0.09000 19 2PY -0.11496 0.07586 -0.02183 0.03562 0.13911 20 2PZ -0.56073 -0.26450 0.09573 -0.09186 0.19695 21 3S -0.76592 0.01198 0.54302 -0.16550 0.58133 22 3PX -0.06419 -0.05469 -0.18890 0.64347 -0.57083 23 3PY 0.48512 -0.42481 0.11043 0.04082 -0.64735 24 3PZ 1.46201 0.66422 -0.34365 0.01579 -0.68393 25 4XX 0.09756 0.05177 -0.01612 0.08540 -0.02395 26 4YY 0.02638 -0.00143 -0.02476 0.00104 -0.04047 27 4ZZ -0.06811 -0.04965 -0.01658 -0.06233 -0.01084 28 4XY -0.00500 0.02277 0.01932 0.03237 -0.01477 29 4XZ -0.00616 0.00841 0.03007 0.01419 0.03734 30 4YZ 0.01897 -0.01950 -0.04222 0.00716 0.07938 31 3 C 1S -0.00475 -0.00274 -0.02590 -0.00779 -0.02237 32 2S 0.13527 0.07754 -0.06738 0.06307 -0.25106 33 2PX 0.23663 0.33416 -0.02179 -0.04372 0.37410 34 2PY 0.03930 0.24683 0.02661 -0.03718 0.26454 35 2PZ -0.44652 0.18238 0.40777 0.22990 -0.19792 36 3S -0.08096 -0.39146 0.35483 -0.26581 0.58493 37 3PX -0.74785 -0.27243 -0.05466 0.06078 -0.29244 38 3PY -0.28565 -0.43955 -0.21613 -0.00879 -0.31345 39 3PZ 0.52373 -0.28299 -0.62442 -0.10607 0.48116 40 4XX -0.04650 -0.02451 0.06480 0.04379 -0.08144 41 4YY -0.01445 0.13009 -0.02443 0.02922 0.01807 42 4ZZ 0.08234 -0.09651 -0.07152 -0.07481 0.00171 43 4XY -0.06094 0.05405 -0.00900 0.03311 0.01220 44 4XZ 0.03246 0.04875 -0.11113 -0.04309 0.10201 45 4YZ -0.04274 0.06373 -0.03540 -0.03045 0.04357 46 4 H 1S -0.26080 0.54868 -0.29506 0.05221 0.17522 47 2S 0.07826 -1.01639 -0.02811 -0.04185 -0.55506 48 5 H 1S -0.16829 -0.32957 0.31012 0.18711 -0.62753 49 2S 0.86300 0.53607 -0.74286 -0.26573 0.85882 50 6 H 1S 0.31097 -0.39055 -0.51084 -0.39721 0.07946 51 2S -0.62184 0.65138 0.83376 0.49090 -0.58830 52 7 C 1S 0.00848 -0.00401 -0.00833 -0.01090 -0.00538 53 2S 0.06129 0.06475 -0.37010 -0.22202 -0.52432 54 2PX 0.06941 0.04146 0.08477 0.20914 -0.11604 55 2PY -0.18539 -0.07685 -0.17166 0.16541 0.08412 56 2PZ -0.00359 0.04599 -0.02666 -0.00544 -0.13497 57 3S -0.31900 -0.57853 0.62672 1.05921 0.94068 58 3PX -0.82509 -0.33892 -0.04517 -0.43555 0.18351 59 3PY 0.37566 0.13209 0.20001 -0.51053 -0.05056 60 3PZ -0.27253 0.03791 0.32781 -0.16983 0.72235 61 4XX -0.01715 -0.01257 -0.08349 -0.06021 -0.07454 62 4YY -0.01030 -0.06485 0.02142 -0.05431 0.04012 63 4ZZ 0.04859 0.04796 -0.03620 0.08064 -0.05006 64 4XY 0.00961 -0.02220 0.03286 -0.02617 -0.01152 65 4XZ -0.01212 -0.02419 -0.04126 -0.06592 0.00794 66 4YZ -0.00496 -0.00247 0.04360 -0.04878 0.02276 67 8 C 1S 0.01428 -0.00223 -0.01092 -0.02038 0.00109 68 2S -0.06827 -0.33872 -0.72825 0.39975 -0.39311 69 2PX 0.01265 0.03777 -0.03603 0.01053 0.00239 70 2PY -0.19583 -0.08836 -0.19489 0.19732 -0.03319 71 2PZ -0.04297 0.01127 -0.04226 -0.11235 -0.02301 72 3S -0.03631 0.73645 1.38971 -0.72051 0.98755 73 3PX -0.14442 -0.03300 -0.06206 0.01539 -0.09405 74 3PY 0.51810 0.08003 0.37733 -0.38641 -0.01782 75 3PZ -0.09518 -0.09636 0.09101 0.12391 -0.12249 76 4XX -0.03238 -0.03535 -0.03682 0.03622 -0.01277 77 4YY 0.00968 -0.04066 -0.12108 0.02828 -0.04054 78 4ZZ 0.00030 0.03093 0.03519 -0.04467 0.00140 79 4XY 0.00006 0.00208 0.04721 0.00080 0.01639 80 4XZ -0.05030 -0.03402 -0.00495 0.01853 0.01313 81 4YZ 0.00141 -0.00990 0.02419 0.03130 0.01266 82 9 C 1S 0.02172 0.00985 -0.01476 0.01932 -0.01473 83 2S 0.11717 -0.60245 -0.31873 -0.05114 0.25064 84 2PX 0.03326 0.08130 -0.03701 -0.01073 -0.01656 85 2PY 0.02545 0.15617 0.03177 0.10965 -0.01230 86 2PZ 0.02971 0.02233 -0.05148 0.02296 -0.06628 87 3S -0.21554 1.08668 0.54350 -0.13584 -0.64160 88 3PX -0.22203 -0.24746 0.16007 -0.35766 0.12585 89 3PY 0.07681 -0.31501 -0.23053 -0.26028 -0.19837 90 3PZ -0.02228 -0.09632 0.01107 -0.07737 0.15220 91 4XX -0.00318 -0.05277 -0.06111 -0.05162 -0.01593 92 4YY -0.00543 -0.06030 0.00084 0.00113 0.02050 93 4ZZ 0.03780 0.04109 -0.00215 0.03258 0.00142 94 4XY 0.02364 -0.00101 -0.03621 0.00825 -0.01497 95 4XZ -0.00145 -0.04000 -0.01374 -0.03255 0.02018 96 4YZ 0.04604 0.00292 -0.04566 0.01821 -0.03036 97 10 H 1S 0.04359 0.25886 0.01657 0.05120 -0.12206 98 2S 0.00214 -0.67349 -0.17289 -0.23935 0.18515 99 11 H 1S 0.26253 0.27228 -0.10308 0.23055 -0.18325 100 2S -0.20457 -0.71145 -0.06156 -0.34306 0.40380 101 12 H 1S 0.21016 0.14549 0.11074 -0.16661 0.06126 102 2S -0.35031 -0.27811 -0.65550 0.41791 -0.22268 103 13 H 1S 0.13264 0.17745 0.10393 -0.39401 0.01876 104 2S -0.34170 -0.47676 -0.45772 0.80623 -0.23741 105 14 H 1S -0.02886 -0.31110 0.09297 -0.13710 0.20908 106 2S 0.33399 0.53173 -0.36497 -0.24102 -0.64066 107 15 H 1S 0.13012 -0.02476 -0.04870 0.19164 -0.01700 108 2S 0.02267 -0.03456 -0.32440 -0.41628 -0.60853 109 16 H 1S -0.39148 -0.24878 -0.01788 -0.29088 0.06776 110 2S 1.53871 0.65834 -0.40606 0.35232 -0.80472 111 17 H 1S 0.47655 -0.38666 0.33004 0.15975 -0.02883 112 2S -0.51853 0.43431 -0.53105 -0.67588 -0.30168 113 18 H 1S -0.10937 0.17051 -0.04107 -0.65454 -0.51574 114 2S 0.21252 -0.44235 -0.18756 1.06351 0.99715 115 19 H 1S -0.21175 -0.06676 -0.54342 0.27538 -0.10163 116 2S 0.41314 0.14272 0.46370 0.14397 -0.55515 71 72 73 74 75 V V V V V Eigenvalues -- 0.79830 0.82668 0.83448 0.86588 0.94780 1 1 C 1S -0.00323 0.01861 -0.00974 0.01915 0.03662 2 2S -0.36568 -0.92531 0.51428 -0.74609 0.61662 3 2PX -0.45630 -0.06663 0.09951 -0.06662 0.00693 4 2PY 0.16712 -0.35406 0.22721 -0.34092 -0.14614 5 2PZ 0.20810 0.04947 0.00703 0.02379 0.11488 6 3S 0.74986 2.31145 -1.57256 1.41610 -1.22216 7 3PX 0.76502 0.11444 -0.13470 -0.05323 0.06032 8 3PY -0.29995 0.48344 -0.09785 1.14235 -0.17230 9 3PZ -0.14610 -0.09837 -0.12175 -0.23395 0.05899 10 4XX 0.04752 -0.01302 -0.00878 -0.04354 0.10787 11 4YY -0.07142 -0.03382 0.05917 -0.06267 0.03680 12 4ZZ -0.02962 -0.06727 0.01174 0.01014 -0.03221 13 4XY 0.05233 -0.05917 -0.02274 -0.05122 -0.00568 14 4XZ -0.09251 0.01540 0.01944 -0.03317 0.03965 15 4YZ 0.03243 -0.00808 -0.02516 -0.05030 0.07825 16 2 C 1S -0.01371 -0.00585 -0.01155 -0.01393 0.03718 17 2S 0.07522 0.15935 -0.32138 -0.38640 0.89905 18 2PX -0.07776 -0.00471 -0.09418 -0.12596 0.08039 19 2PY -0.01896 0.03709 0.01977 0.01570 -0.05283 20 2PZ -0.11175 -0.02247 -0.08121 -0.07649 0.13130 21 3S -0.51157 -0.76125 0.87460 1.02576 -2.03046 22 3PX 0.25156 -0.12106 0.39086 0.60009 -0.50182 23 3PY 0.03687 -0.11335 0.17847 0.19524 0.68855 24 3PZ -0.18607 -0.15986 0.46669 0.48134 -0.72790 25 4XX -0.01199 0.03359 -0.05095 -0.03165 0.02118 26 4YY 0.03188 -0.01366 -0.05219 -0.08418 0.13619 27 4ZZ -0.04583 -0.03096 0.05245 0.05666 -0.02290 28 4XY -0.03277 0.01960 0.04393 -0.00324 -0.00322 29 4XZ -0.08489 -0.00372 0.01746 0.03546 -0.01777 30 4YZ 0.02036 -0.00681 0.00316 -0.01218 -0.07259 31 3 C 1S 0.00554 0.01372 0.01583 -0.02022 0.01997 32 2S -0.32575 -0.96568 -0.73566 0.48126 0.49164 33 2PX -0.07038 -0.23185 -0.21682 0.15508 -0.16410 34 2PY -0.15708 0.26983 0.19617 -0.27334 0.05123 35 2PZ -0.18481 0.08463 -0.13670 -0.11824 0.03750 36 3S 0.58676 2.34594 1.46070 -1.54262 -0.19831 37 3PX -0.07233 0.48874 0.50897 -0.08210 0.20897 38 3PY 0.08027 -0.28369 -0.59546 0.31770 0.70148 39 3PZ 0.66190 -0.16743 -0.06766 0.04760 -0.24235 40 4XX 0.00862 -0.04832 -0.07800 -0.02984 0.07626 41 4YY -0.06316 -0.01339 -0.09500 0.01722 0.01417 42 4ZZ 0.01617 -0.06597 0.07309 0.05644 0.01014 43 4XY 0.00797 0.05626 0.01560 -0.03588 -0.06065 44 4XZ -0.02650 0.02134 -0.03721 -0.00855 0.05643 45 4YZ -0.08257 0.02811 0.03923 0.03934 0.02622 46 4 H 1S -0.27367 0.48212 0.11074 -0.28573 0.17840 47 2S 0.40347 -1.06708 -0.54689 0.70283 0.45794 48 5 H 1S 0.24694 0.18965 0.19995 -0.42354 -0.08977 49 2S -0.14647 -0.81228 -0.72971 0.69282 -0.02703 50 6 H 1S 0.08505 0.17410 0.52940 -0.08347 0.11972 51 2S -0.67175 -0.49896 -0.89054 0.25732 0.13385 52 7 C 1S -0.01635 -0.00404 0.00641 0.00083 0.01765 53 2S -0.37671 0.08227 -0.12143 -0.32478 0.28047 54 2PX 0.20402 -0.16665 0.00921 0.07030 -0.18323 55 2PY 0.12396 -0.10021 0.06171 0.09099 0.13774 56 2PZ 0.10116 0.04757 0.03039 0.04543 -0.17371 57 3S 1.20734 -0.32041 -0.23776 0.40531 -0.58191 58 3PX -0.29243 0.50658 0.24257 0.01267 1.77330 59 3PY -0.16300 0.14091 -0.40280 -0.50402 -0.86799 60 3PZ -0.11610 -0.02881 -0.09371 -0.27491 0.63418 61 4XX -0.02038 0.02300 0.00631 -0.02224 0.00821 62 4YY 0.00628 0.00961 -0.10784 -0.08508 0.01226 63 4ZZ -0.06921 -0.01652 0.05842 0.04548 -0.00377 64 4XY 0.03764 -0.03539 -0.00057 0.00733 -0.06237 65 4XZ -0.06103 -0.02288 0.04216 0.03363 -0.03672 66 4YZ 0.02013 -0.03250 0.00822 0.01730 0.03940 67 8 C 1S 0.00182 -0.00438 -0.01625 -0.01989 -0.03735 68 2S -0.44232 -0.18113 0.12747 0.16177 -0.72967 69 2PX -0.00222 -0.00226 -0.11225 -0.14184 0.09779 70 2PY -0.15609 -0.01169 -0.01842 0.00046 -0.08287 71 2PZ 0.09840 -0.09224 -0.04097 -0.11105 -0.11324 72 3S 0.85905 0.58594 -0.91327 -1.03229 2.15130 73 3PX -0.10066 0.01537 0.59978 0.50206 0.12418 74 3PY 0.46978 -0.09168 0.40258 0.42041 -0.01955 75 3PZ -0.31825 0.25971 0.28230 0.54395 1.38665 76 4XX -0.07102 0.00197 0.03411 0.01850 -0.00393 77 4YY -0.07445 0.01143 -0.04364 -0.03120 -0.09896 78 4ZZ 0.07848 -0.03820 0.01375 -0.00341 0.03920 79 4XY 0.02509 -0.01041 -0.00782 0.00355 0.05896 80 4XZ -0.03141 0.03857 -0.03466 -0.00524 0.09319 81 4YZ -0.02494 0.00445 0.01422 0.01056 -0.09049 82 9 C 1S -0.00946 0.00585 -0.02242 -0.01635 -0.04831 83 2S -0.47720 0.23103 -1.16949 -0.91859 -0.64569 84 2PX -0.09056 0.09176 -0.10207 -0.13208 0.00460 85 2PY 0.12184 -0.00116 0.02634 0.03502 -0.01576 86 2PZ 0.01342 0.01852 -0.05916 -0.06154 0.05552 87 3S 0.89936 -0.43734 2.92395 2.33815 1.65875 88 3PX 0.10826 -0.12323 0.22430 0.21070 0.84076 89 3PY -0.31915 -0.06033 0.31302 0.24372 -0.14414 90 3PZ -0.10780 0.00285 0.18387 0.03306 -0.80796 91 4XX -0.04846 0.00436 -0.02718 -0.01731 -0.04285 92 4YY -0.03777 0.01473 -0.03480 -0.01919 0.03509 93 4ZZ 0.01182 0.01641 -0.06685 -0.06255 -0.07072 94 4XY -0.02076 0.01033 -0.04559 -0.03100 -0.08385 95 4XZ 0.00027 -0.01008 -0.01720 -0.01912 -0.04996 96 4YZ -0.01864 0.01013 -0.00527 -0.00056 -0.07665 97 10 H 1S 0.03626 0.02404 -0.00573 -0.01646 0.11343 98 2S -0.22025 0.00566 -0.60098 -0.40266 0.10936 99 11 H 1S 0.00768 0.06468 -0.00410 -0.04258 -0.39889 100 2S -0.39278 0.01256 -0.48874 -0.40575 -0.49973 101 12 H 1S 0.14978 -0.02846 -0.07250 -0.17979 -0.36194 102 2S -0.36628 -0.18781 0.05713 0.04369 -0.66886 103 13 H 1S 0.30837 -0.12324 -0.09554 -0.19178 0.23728 104 2S -0.95167 0.27360 0.17086 0.57126 -0.13245 105 14 H 1S 0.17759 -0.17288 -0.27511 -0.14603 0.00268 106 2S -0.85996 0.51144 0.01107 -0.43038 -0.39159 107 15 H 1S -0.21183 -0.17758 0.13592 0.15581 -0.03176 108 2S 0.16397 0.22231 -0.12219 -0.13413 -0.26077 109 16 H 1S -0.40618 -0.20648 0.19342 0.21353 -0.06100 110 2S 0.48228 0.23162 -0.12317 -0.19420 0.24072 111 17 H 1S -0.32635 0.49424 -0.07081 0.31799 0.33096 112 2S 0.73839 -1.17121 0.16586 -1.27825 0.09737 113 18 H 1S -0.18112 0.18301 -0.18493 0.31656 -0.03099 114 2S 0.01693 -0.48423 0.56074 -0.44603 0.40643 115 19 H 1S 0.47858 0.22872 -0.31791 0.33353 0.20571 116 2S -1.18654 -0.67213 0.65522 -0.77778 0.15683 76 77 78 79 80 V V V V V Eigenvalues -- 1.00386 1.04333 1.22015 1.26590 1.28909 1 1 C 1S 0.00916 0.03856 0.04740 -0.02980 0.03503 2 2S 0.15361 0.61375 0.75867 -0.39181 0.58212 3 2PX -0.16461 -0.17310 -0.14249 0.00340 0.16200 4 2PY -0.16179 0.01941 -0.05249 0.04496 -0.17826 5 2PZ 0.09350 -0.01148 0.02539 -0.06048 -0.03519 6 3S 0.76068 -1.72325 -1.98166 1.09353 -1.51863 7 3PX 0.36128 -0.11501 0.38909 0.09071 -0.43654 8 3PY -0.30963 0.39245 0.20498 -0.22962 0.49614 9 3PZ -0.37203 -0.32474 -0.22559 -0.02651 -0.06006 10 4XX 0.03328 -0.12018 0.01031 -0.07159 0.05924 11 4YY 0.03455 0.12305 0.04972 0.03764 0.01269 12 4ZZ -0.02341 0.08261 0.03135 -0.01028 -0.00876 13 4XY 0.06459 -0.03308 0.04423 0.07157 0.11327 14 4XZ 0.06568 -0.11117 -0.01403 -0.04225 0.05907 15 4YZ 0.00256 -0.06606 -0.08748 -0.25647 -0.18960 16 2 C 1S 0.01295 -0.01672 -0.00854 0.00460 0.02674 17 2S 0.36365 -0.09395 -0.03158 -0.00293 0.37616 18 2PX 0.02414 -0.25339 -0.02772 0.10460 -0.04926 19 2PY 0.20602 0.17934 0.04218 -0.08075 -0.02006 20 2PZ 0.14978 -0.08638 -0.00084 0.02905 -0.01341 21 3S -0.79810 1.05790 0.53887 -0.28285 -1.29709 22 3PX -0.08351 1.17453 0.88662 0.01844 -0.75471 23 3PY -1.34832 -0.46000 -0.08338 -0.12262 1.16670 24 3PZ -0.94541 0.86594 -0.08024 -0.28246 0.16109 25 4XX -0.04390 0.13405 -0.01251 0.17609 -0.05850 26 4YY 0.10988 -0.09871 0.00488 -0.12728 0.00713 27 4ZZ -0.02456 -0.03015 0.00414 -0.05399 0.08490 28 4XY -0.06313 0.07322 -0.08146 -0.14489 -0.11715 29 4XZ -0.11148 0.10346 -0.02010 0.03076 -0.13482 30 4YZ 0.11824 0.07559 0.14173 0.35894 0.24229 31 3 C 1S 0.02207 0.00548 0.03603 0.04507 -0.11073 32 2S 0.33470 0.01136 0.44947 0.58204 -1.52074 33 2PX 0.10273 -0.00807 -0.10181 -0.10534 0.09473 34 2PY 0.09009 -0.14587 -0.03814 0.04741 -0.14506 35 2PZ -0.00275 -0.09631 0.05082 0.07505 0.00541 36 3S -1.09639 -0.96406 -1.51718 -1.37800 4.54276 37 3PX 0.02665 0.33864 0.44962 0.15842 -0.63225 38 3PY 0.06239 -0.24378 -0.06266 -0.13458 0.82912 39 3PZ 0.62140 0.20786 0.05877 -0.06541 0.07273 40 4XX 0.11034 -0.08189 0.01320 -0.07648 -0.03879 41 4YY -0.01953 0.02041 0.02025 0.11981 -0.05649 42 4ZZ -0.03977 0.04463 0.01974 0.04333 -0.07269 43 4XY 0.08475 0.02166 0.04592 0.05315 0.08430 44 4XZ 0.10626 -0.06998 0.03926 0.03897 0.10880 45 4YZ -0.09801 0.02586 -0.09816 -0.23556 -0.15822 46 4 H 1S 0.21319 -0.04013 0.19418 0.10846 -0.33316 47 2S 0.17851 0.13960 0.26256 0.19045 -0.32925 48 5 H 1S 0.09936 0.02534 0.12463 0.20993 -0.33681 49 2S 0.32455 0.00951 -0.05408 0.09623 -0.38540 50 6 H 1S -0.09832 0.07380 0.08864 0.13620 -0.51408 51 2S -0.05011 -0.17723 0.13705 0.20712 -0.53351 52 7 C 1S 0.02486 0.00667 -0.04203 -0.07002 0.04151 53 2S 0.27978 0.28260 -1.18967 -0.51661 0.63946 54 2PX -0.16167 -0.06871 0.08926 -0.14593 0.20174 55 2PY -0.09178 -0.06749 -0.19042 0.09539 -0.03759 56 2PZ -0.07865 0.08872 0.06996 -0.04451 -0.03952 57 3S -0.47056 -1.04267 2.31861 2.07822 -1.47726 58 3PX 0.96159 0.08622 0.23406 0.15979 -0.46052 59 3PY 1.17005 -0.23713 0.32169 -0.41396 -0.13822 60 3PZ 0.60877 -0.36466 0.00864 0.15305 -0.13779 61 4XX 0.05544 -0.22686 0.06752 -0.24574 0.04699 62 4YY 0.09173 0.07882 -0.12743 0.04359 0.02483 63 4ZZ -0.08307 0.10087 0.00225 0.09398 0.00134 64 4XY 0.15059 -0.03335 0.05336 0.16107 0.10981 65 4XZ 0.08133 -0.15740 0.17810 -0.04140 0.06313 66 4YZ -0.06840 -0.11492 -0.10952 -0.22815 -0.08198 67 8 C 1S 0.03049 -0.05712 -0.03595 0.02782 -0.01348 68 2S 0.57434 -1.12302 -0.74187 0.59023 -0.09088 69 2PX -0.06742 -0.12945 -0.28373 0.16335 0.05128 70 2PY -0.03584 -0.01333 0.12072 -0.06904 -0.03755 71 2PZ 0.13228 0.08128 -0.08955 -0.07968 -0.04425 72 3S -2.61658 3.32329 1.94454 -1.45019 0.37525 73 3PX 0.92051 0.63889 -0.10041 -0.55282 -0.23176 74 3PY 0.71634 -0.69327 -0.53903 0.29590 0.09400 75 3PZ -1.29254 -0.75740 -0.07809 0.91510 0.72591 76 4XX 0.06950 0.13978 -0.11228 0.11183 0.05571 77 4YY -0.01658 -0.18832 0.14280 -0.10391 0.01545 78 4ZZ 0.02179 -0.07043 -0.09271 -0.00360 -0.08012 79 4XY -0.03244 0.11591 -0.18748 0.17436 0.00625 80 4XZ -0.05507 0.03333 -0.11704 -0.03148 -0.09633 81 4YZ 0.13101 0.15109 -0.03360 -0.00480 -0.03709 82 9 C 1S -0.05754 -0.00359 0.03349 0.00636 0.00210 83 2S -0.93175 0.33653 0.26920 0.07271 -0.07311 84 2PX 0.04696 0.13224 -0.12708 0.03338 -0.06795 85 2PY -0.03417 -0.05845 0.03592 0.02238 -0.02025 86 2PZ -0.09651 0.00452 -0.06210 0.07728 0.05819 87 3S 3.50574 -1.57489 -1.62788 0.24282 -0.00048 88 3PX 0.25198 -0.72058 -0.37349 0.28212 0.35964 89 3PY 0.69556 -0.61400 -0.58615 0.18921 0.03200 90 3PZ 1.64390 0.68500 -0.04454 -0.87280 -0.71781 91 4XX -0.04964 -0.20439 0.29432 -0.07978 0.11901 92 4YY 0.02545 0.12601 -0.28889 0.16532 -0.00755 93 4ZZ -0.05996 0.04471 0.05774 -0.11315 -0.08820 94 4XY -0.08063 -0.12996 0.22065 -0.11168 -0.02143 95 4XZ 0.10633 -0.12834 -0.00591 -0.11094 -0.07773 96 4YZ 0.03058 -0.00064 0.14960 -0.02940 0.01875 97 10 H 1S -0.51115 -0.21271 0.05596 0.20757 0.14429 98 2S -0.59710 -0.22549 -0.03434 0.30364 0.29217 99 11 H 1S 0.15834 0.19213 0.08747 -0.14084 -0.14354 100 2S 0.21154 0.28926 0.03181 -0.29840 -0.23906 101 12 H 1S 0.44004 0.06006 -0.18358 -0.07363 -0.18637 102 2S 0.54995 -0.10608 -0.16216 -0.15902 -0.33240 103 13 H 1S -0.26449 -0.36282 -0.16229 0.27701 0.11611 104 2S -0.10871 -0.47790 -0.11914 0.55839 0.06258 105 14 H 1S 0.31327 0.05197 -0.09286 -0.39113 0.10706 106 2S 0.09984 0.07407 0.06140 -0.37346 0.05788 107 15 H 1S -0.09765 0.07820 -0.22185 -0.30412 0.21714 108 2S -0.00576 0.31738 -0.49034 -0.34024 0.26965 109 16 H 1S -0.15363 0.13112 -0.05531 0.00458 0.10781 110 2S -0.17698 0.34232 0.01934 -0.11015 0.16855 111 17 H 1S 0.18768 -0.03310 0.17886 -0.07117 0.06357 112 2S -0.02385 0.16696 0.39442 -0.05216 -0.20149 113 18 H 1S 0.08394 0.26089 0.22666 -0.03902 0.20143 114 2S 0.07504 0.35953 0.36686 -0.14813 0.27674 115 19 H 1S -0.05276 0.23260 0.08832 -0.19383 0.13470 116 2S -0.31214 0.08635 -0.00730 -0.16553 0.41926 81 82 83 84 85 V V V V V Eigenvalues -- 1.37821 1.40564 1.46304 1.51328 1.53405 1 1 C 1S -0.10741 -0.00657 0.04011 0.00648 0.00460 2 2S -1.34052 -0.14091 0.20403 -0.09876 0.22000 3 2PX 0.00880 -0.02113 0.10495 0.11283 -0.01603 4 2PY 0.10216 0.03719 0.19196 0.06460 -0.07169 5 2PZ -0.04138 0.03903 -0.04977 -0.06287 0.02753 6 3S 4.35707 0.40428 -2.31662 -0.20027 -0.34306 7 3PX -0.39607 -0.00499 0.14705 -0.28747 0.06764 8 3PY -0.92697 -0.17759 0.74752 0.13476 0.03132 9 3PZ -0.08848 -0.07910 0.46614 0.20440 -0.11932 10 4XX -0.06863 0.03311 0.16278 0.19476 0.05503 11 4YY -0.00312 -0.03540 -0.14340 -0.08197 -0.06227 12 4ZZ -0.05661 -0.00888 -0.00994 -0.10323 0.00484 13 4XY 0.00909 0.00464 0.11489 0.25182 -0.01141 14 4XZ 0.00317 0.02720 0.12600 0.19018 0.02431 15 4YZ -0.08987 0.13621 -0.13862 -0.28570 0.07395 16 2 C 1S 0.04731 0.01283 -0.13571 -0.00697 0.02475 17 2S 0.73075 0.26692 -1.70060 -0.04236 0.03244 18 2PX -0.15798 -0.11391 -0.08827 -0.12279 0.17550 19 2PY 0.03341 0.01961 -0.03669 -0.02600 0.00843 20 2PZ 0.00605 -0.02340 -0.13138 0.00252 -0.03137 21 3S -1.99874 -0.59865 6.28665 0.21881 -0.51319 22 3PX -0.21251 0.50242 0.85707 0.67597 -0.33484 23 3PY -1.31697 -0.28248 0.20047 0.16346 0.17540 24 3PZ 0.10974 0.23320 1.03102 0.13405 -0.02166 25 4XX 0.00056 -0.28133 -0.34468 -0.12437 0.09506 26 4YY -0.03527 0.18086 0.14733 0.13309 -0.05715 27 4ZZ 0.09522 0.11018 0.10479 -0.00285 0.00563 28 4XY -0.05871 0.01491 -0.13127 -0.10154 0.02945 29 4XZ -0.06861 -0.08289 -0.28234 0.05579 -0.11063 30 4YZ 0.07817 -0.15670 0.02728 0.07569 -0.00511 31 3 C 1S 0.02521 0.00053 0.06581 0.01498 -0.01015 32 2S 0.48118 0.03684 0.58389 0.13486 -0.10493 33 2PX 0.01973 0.08042 0.10088 -0.04001 -0.04802 34 2PY 0.19183 0.05222 -0.07505 -0.07101 -0.00106 35 2PZ 0.02037 -0.04462 -0.00218 0.03489 0.00870 36 3S -1.10802 -0.27927 -3.11959 -0.61462 0.57682 37 3PX -0.12254 -0.17039 0.57166 0.16257 0.09264 38 3PY -0.45447 -0.18801 -0.79782 -0.03061 0.23581 39 3PZ -0.07950 0.08528 0.27060 -0.03390 -0.11551 40 4XX 0.05006 0.23549 0.19690 -0.11959 -0.04440 41 4YY -0.01354 -0.18206 -0.16755 0.10882 0.01535 42 4ZZ 0.00225 -0.04915 0.01833 0.00614 0.03769 43 4XY 0.02121 -0.04041 0.08645 0.00415 0.01851 44 4XZ 0.07112 0.05930 0.14832 -0.00759 -0.03596 45 4YZ -0.03253 0.22133 0.04927 -0.18657 -0.01498 46 4 H 1S 0.03515 0.02838 0.28877 0.04810 -0.01671 47 2S -0.15431 -0.06852 0.12872 0.14443 0.02991 48 5 H 1S 0.14161 -0.03329 0.21174 0.08249 -0.08678 49 2S 0.27534 0.15192 0.25795 -0.07353 -0.12885 50 6 H 1S 0.10694 0.00878 0.14041 0.04204 -0.02923 51 2S 0.19919 0.03429 0.14223 0.08504 -0.05723 52 7 C 1S 0.07651 -0.05804 0.02937 -0.00310 -0.04164 53 2S 1.03471 -0.58209 0.49339 -0.09718 -0.13052 54 2PX 0.15316 0.20304 -0.11343 0.13077 -0.17807 55 2PY 0.17992 -0.06255 0.09861 0.03997 0.08593 56 2PZ -0.06770 -0.07477 0.04728 0.02188 -0.02806 57 3S -2.86698 2.14989 -2.31774 0.41256 0.62148 58 3PX 0.43212 -1.12688 -0.80160 -0.13037 0.25306 59 3PY -0.92027 0.35073 -0.93670 -0.37458 -0.17155 60 3PZ 0.25013 -0.03309 -0.17903 -0.40962 0.22328 61 4XX 0.03357 -0.10738 -0.00076 -0.02092 0.01583 62 4YY -0.05887 0.09945 -0.07415 0.08112 -0.16903 63 4ZZ 0.08572 -0.03563 0.02013 -0.03086 0.03360 64 4XY 0.02295 0.01280 0.07842 -0.44031 0.30390 65 4XZ 0.01976 0.07276 0.02892 -0.00982 -0.19633 66 4YZ -0.13761 -0.12577 0.09843 0.22242 0.34869 67 8 C 1S -0.08636 0.03618 -0.04498 0.02200 -0.04004 68 2S -1.05133 0.23760 -0.46163 -0.03299 -0.00583 69 2PX -0.01660 -0.13203 0.07287 -0.12463 0.11489 70 2PY 0.09664 -0.00674 -0.02342 0.00445 0.01117 71 2PZ 0.04260 0.04951 -0.03502 0.07211 0.12406 72 3S 3.58700 -1.01817 2.03927 -0.11874 0.67113 73 3PX 0.64547 -0.27643 0.10346 0.45296 -0.01527 74 3PY -0.90259 0.07397 -0.41985 -0.04752 -0.11759 75 3PZ 0.07419 -0.32380 0.43891 -0.73869 -0.65605 76 4XX -0.08599 0.35870 0.05443 -0.10489 -0.47674 77 4YY 0.11142 -0.17677 -0.01616 -0.05035 0.05353 78 4ZZ -0.08572 -0.14061 -0.08106 0.23881 0.27623 79 4XY -0.09689 0.00552 0.18201 -0.19399 0.27382 80 4XZ -0.10401 -0.11944 -0.06707 0.43425 0.06582 81 4YZ 0.01554 0.15162 -0.00793 0.02803 0.19113 82 9 C 1S -0.02646 0.04022 0.01926 0.00018 0.00861 83 2S -0.24974 0.43457 0.30143 0.06135 0.06686 84 2PX -0.06161 -0.00839 0.04532 0.00984 -0.01971 85 2PY -0.07215 0.08337 -0.09947 0.08609 -0.12358 86 2PZ 0.00235 0.07272 0.02100 -0.01399 0.00584 87 3S -0.25509 -1.25653 -1.37712 -0.13527 -0.45181 88 3PX -0.03020 -0.36112 -0.30306 -0.47644 -0.30302 89 3PY -0.61376 -0.06064 -0.25149 -0.04124 -0.11764 90 3PZ 0.03437 -0.31109 -0.53329 0.86455 0.49875 91 4XX 0.09098 0.30612 -0.21742 0.13605 0.16224 92 4YY -0.12347 0.08182 0.09227 -0.00578 0.05132 93 4ZZ 0.01098 -0.34250 0.09875 -0.11355 -0.26844 94 4XY 0.13061 -0.23700 0.04735 -0.15964 0.17618 95 4XZ -0.19372 -0.41072 0.01984 -0.19655 -0.37959 96 4YZ 0.13366 0.14244 -0.02717 -0.02051 0.22228 97 10 H 1S -0.16798 0.12861 0.15649 -0.24937 -0.18730 98 2S -0.12546 0.14435 0.14754 -0.32757 -0.16978 99 11 H 1S -0.10288 0.15282 -0.04950 0.25447 0.16320 100 2S -0.15029 0.02259 -0.07578 0.31602 0.19510 101 12 H 1S -0.29765 0.07829 -0.17649 0.18296 -0.11377 102 2S -0.14783 0.20515 -0.25933 0.35015 0.20923 103 13 H 1S -0.29875 0.19831 -0.12267 0.00537 -0.22682 104 2S -0.21319 0.05710 -0.00258 -0.28092 -0.29432 105 14 H 1S 0.25049 -0.24184 -0.00499 -0.10458 -0.08751 106 2S -0.21187 -0.00492 0.06360 -0.17748 -0.06510 107 15 H 1S 0.28506 -0.17222 0.25968 0.08687 -0.20747 108 2S 0.24175 -0.29835 0.33842 0.14836 -0.14248 109 16 H 1S 0.20396 0.09242 -0.41064 0.00257 0.09477 110 2S 0.21592 0.22969 -0.10263 0.10153 -0.01789 111 17 H 1S -0.34260 0.01896 0.21911 0.00658 0.01204 112 2S -0.42661 0.05062 0.06954 -0.09060 0.08775 113 18 H 1S -0.39163 -0.07521 0.04173 0.02993 0.02737 114 2S -0.41966 0.02487 -0.02075 -0.08608 0.11394 115 19 H 1S -0.34648 -0.01372 0.13655 -0.00574 0.00717 116 2S -0.33043 -0.10685 0.24643 0.17183 0.01587 86 87 88 89 90 V V V V V Eigenvalues -- 1.61063 1.63427 1.66419 1.69002 1.72898 1 1 C 1S -0.00010 -0.03788 0.03323 0.02151 0.00722 2 2S 0.21826 -0.04243 0.08493 0.31814 -0.11324 3 2PX -0.00584 -0.02016 0.03671 -0.01834 0.04931 4 2PY -0.14579 -0.18533 0.08828 0.03000 0.09504 5 2PZ 0.03912 0.01636 0.02792 -0.01429 0.03137 6 3S -0.02221 1.19072 -0.74500 -1.33578 0.09015 7 3PX -0.26009 -0.25273 0.19255 0.48134 -0.16115 8 3PY 0.26553 -0.09971 0.03485 0.32228 -0.15430 9 3PZ -0.22068 -0.40898 0.08073 0.15728 0.02245 10 4XX 0.34224 0.29928 -0.06601 -0.19260 -0.02695 11 4YY -0.29270 -0.32204 0.12074 0.02263 0.10157 12 4ZZ -0.03742 0.00290 -0.03129 0.18823 -0.08918 13 4XY 0.03179 -0.03626 0.18701 -0.27264 0.01407 14 4XZ 0.25114 0.15054 0.04806 -0.22474 0.10251 15 4YZ 0.08403 0.08770 -0.07103 0.01791 0.18856 16 2 C 1S -0.03197 0.02400 -0.01483 -0.09086 -0.07185 17 2S -0.39364 0.25857 -0.28163 -1.25529 -0.59210 18 2PX -0.11046 0.13543 0.08959 0.14185 -0.16730 19 2PY 0.21100 0.19887 -0.11944 0.07431 -0.03429 20 2PZ 0.04851 -0.10448 0.01969 -0.02043 0.10177 21 3S 1.33551 -0.77423 0.85344 4.31543 2.95928 22 3PX 0.47300 -0.24559 -0.32102 -1.06240 -0.84371 23 3PY -1.19363 -1.15982 0.37942 -0.09336 -0.77975 24 3PZ -0.21008 0.50790 -0.17463 0.28916 -0.24799 25 4XX 0.06865 0.07098 -0.01979 0.24138 0.00551 26 4YY -0.00425 -0.21574 0.11417 -0.16204 0.02149 27 4ZZ -0.07988 0.15662 -0.10815 -0.06005 -0.05912 28 4XY -0.31390 -0.05124 0.27740 -0.06303 0.15362 29 4XZ 0.14712 -0.37142 -0.02757 -0.05889 0.30807 30 4YZ -0.09691 -0.13138 -0.00572 -0.09134 0.11677 31 3 C 1S 0.03259 0.00321 -0.01242 0.01887 0.01469 32 2S -0.19190 0.18389 0.07824 0.07552 0.18089 33 2PX 0.16740 -0.06932 -0.05684 0.11585 0.01905 34 2PY -0.22666 0.00110 0.03742 -0.05642 -0.03799 35 2PZ -0.05147 -0.00446 -0.00072 0.01930 -0.01739 36 3S -0.92959 -0.59479 0.11734 -0.85156 -0.95440 37 3PX 0.21646 0.47601 0.08221 0.07810 0.32400 38 3PY 0.05860 0.12795 0.05939 -0.20508 -0.06307 39 3PZ 0.55909 -0.05049 -0.01271 0.09675 0.32427 40 4XX -0.15049 -0.34601 -0.07708 0.06147 -0.38213 41 4YY 0.17221 0.22230 -0.01864 -0.05155 0.25407 42 4ZZ -0.00327 0.11783 0.08553 -0.02028 0.12531 43 4XY -0.34293 0.02791 0.14247 0.04092 0.01557 44 4XZ -0.22588 -0.24596 -0.05852 0.13015 -0.18893 45 4YZ 0.17367 -0.23273 -0.06033 -0.05979 -0.12773 46 4 H 1S 0.14307 0.07159 -0.04535 0.05828 0.02877 47 2S 0.16692 0.13582 0.11611 0.01283 0.16675 48 5 H 1S 0.13628 -0.04693 -0.07935 0.11487 0.11056 49 2S 0.09622 -0.07609 -0.02965 0.17113 0.09208 50 6 H 1S 0.07215 0.00816 -0.06309 0.01592 -0.00718 51 2S -0.24644 0.05399 0.00383 0.05849 -0.05514 52 7 C 1S -0.00768 0.01760 -0.01157 0.09214 0.05234 53 2S 0.26132 -0.35334 -0.00980 0.52940 0.69804 54 2PX -0.00959 -0.11900 -0.11462 -0.15360 0.07600 55 2PY -0.03280 0.00729 -0.05306 -0.13424 0.05346 56 2PZ -0.06390 0.04304 -0.09538 -0.07386 -0.16124 57 3S -0.31982 0.05226 0.21510 -3.07726 -2.54072 58 3PX -0.04996 -0.11853 0.08842 -0.27344 -0.53931 59 3PY 0.71683 -0.07169 0.56378 0.33399 -0.14001 60 3PZ 0.33025 -0.11748 0.75741 1.01602 1.57798 61 4XX -0.30973 0.36620 -0.13647 0.16839 0.07728 62 4YY 0.10655 -0.11653 0.11336 0.04436 -0.06541 63 4ZZ 0.13421 -0.20623 -0.04891 -0.13621 0.01544 64 4XY -0.00038 -0.02831 -0.34516 -0.12606 0.04730 65 4XZ 0.01865 -0.17640 -0.38566 -0.01783 0.46205 66 4YZ -0.33312 -0.06065 0.10532 -0.30542 0.24167 67 8 C 1S 0.01594 -0.00490 0.04431 0.02133 -0.02339 68 2S 0.24079 -0.23488 0.49309 0.09303 -0.38991 69 2PX 0.02497 -0.05398 0.05282 0.08804 0.11011 70 2PY 0.05895 0.01504 0.04235 -0.01277 0.05916 71 2PZ 0.01260 -0.01980 -0.02531 -0.08931 0.00009 72 3S -1.23822 0.72057 -2.12878 -0.67706 1.22787 73 3PX -0.06938 0.15508 0.01946 0.16552 0.17498 74 3PY 0.37477 -0.35880 0.70937 0.27129 -0.42244 75 3PZ 0.16477 -0.26673 -0.16410 0.42447 -0.01097 76 4XX -0.16302 0.29971 0.03649 -0.13426 0.17927 77 4YY 0.11347 -0.09943 0.17844 0.18150 0.11225 78 4ZZ 0.02574 -0.17634 -0.19910 0.00054 -0.31004 79 4XY -0.07762 0.05393 -0.10615 -0.13574 0.10600 80 4XZ -0.14282 -0.05563 -0.44093 0.27355 -0.08564 81 4YZ 0.04569 -0.06529 -0.19091 -0.24450 0.00504 82 9 C 1S -0.04724 0.02428 -0.06698 -0.04025 0.00666 83 2S -0.28951 0.21979 -0.39051 -0.37929 -0.15568 84 2PX -0.00796 0.04852 0.00685 0.02666 0.00033 85 2PY -0.00549 0.01583 0.02313 -0.01667 -0.09908 86 2PZ 0.02539 -0.02969 -0.01721 0.03223 0.01264 87 3S 1.47939 -0.94340 2.25358 1.59586 -0.17000 88 3PX 0.32377 -0.25828 0.60326 0.63459 0.28021 89 3PY 0.25158 -0.23225 0.47054 0.41120 0.01240 90 3PZ -0.04849 -0.07432 -0.22899 -0.31376 -0.36050 91 4XX -0.14408 0.00241 -0.19809 0.19846 0.19611 92 4YY -0.02190 0.05607 -0.03826 0.08052 0.19346 93 4ZZ 0.06800 -0.01612 0.10159 -0.30541 -0.35472 94 4XY 0.16012 -0.15956 0.09271 -0.16463 -0.05372 95 4XZ -0.19766 0.08672 -0.27147 -0.23628 0.01865 96 4YZ 0.03748 0.09513 0.26818 0.17828 0.11141 97 10 H 1S -0.21872 0.19993 -0.10277 0.04640 0.25363 98 2S -0.02521 0.01628 0.02631 0.10364 0.07112 99 11 H 1S -0.20029 0.03030 -0.50462 -0.16977 0.04420 100 2S -0.15587 0.00657 -0.17820 -0.21686 -0.12210 101 12 H 1S -0.07768 0.14808 0.19154 0.15860 0.03103 102 2S -0.02516 0.09988 0.11665 -0.18748 -0.08536 103 13 H 1S 0.07762 -0.11352 -0.05830 0.08366 0.00783 104 2S 0.21175 -0.02710 0.00500 0.04704 -0.18466 105 14 H 1S 0.07844 0.07780 0.07335 0.38469 0.24059 106 2S 0.20661 -0.07022 0.08142 0.28574 0.16461 107 15 H 1S -0.11155 0.21860 -0.18118 0.31918 -0.11445 108 2S -0.10621 -0.05455 -0.34756 -0.22457 -0.38085 109 16 H 1S -0.11620 0.16594 -0.00059 -0.34570 -0.43457 110 2S -0.21085 0.21999 -0.21275 -0.40778 -0.37750 111 17 H 1S -0.02363 -0.11962 0.15913 0.05645 -0.00662 112 2S -0.15954 -0.22015 0.09954 0.21078 0.01646 113 18 H 1S 0.00215 -0.12728 0.10448 0.00232 0.01713 114 2S 0.14918 0.13656 -0.02657 0.03019 0.03705 115 19 H 1S -0.00148 -0.16528 0.10564 0.02862 0.14516 116 2S 0.02638 -0.04269 0.01655 0.07935 0.06141 91 92 93 94 95 V V V V V Eigenvalues -- 1.78633 1.79420 1.82657 1.86648 1.89547 1 1 C 1S 0.01955 0.00043 0.00923 -0.00255 -0.00622 2 2S -0.05981 -0.12604 -0.10663 0.15778 0.02271 3 2PX 0.05860 0.01392 0.04628 -0.02400 0.04868 4 2PY 0.10049 0.05806 0.10630 -0.06142 -0.05917 5 2PZ 0.02054 -0.00084 0.03774 -0.00827 -0.01738 6 3S -0.47304 0.21927 -0.52280 -0.06094 0.13068 7 3PX 0.07834 -0.15409 -0.04043 0.12827 0.34621 8 3PY 0.04060 -0.09361 0.35706 0.01974 -0.14837 9 3PZ -0.17333 -0.07872 -0.58434 0.49443 -0.08104 10 4XX 0.13004 0.11309 0.13666 -0.22538 -0.15784 11 4YY 0.03962 0.08327 0.01916 -0.04073 -0.04824 12 4ZZ -0.15135 -0.20942 -0.15172 0.24712 0.20591 13 4XY 0.08818 0.10186 -0.17391 -0.10508 -0.09409 14 4XZ 0.07309 0.08127 0.03726 -0.01481 -0.45885 15 4YZ 0.28171 0.15006 0.51493 -0.31087 0.26687 16 2 C 1S -0.03239 -0.00068 -0.02077 -0.05586 -0.01225 17 2S -0.43026 -0.06066 -0.61995 -0.31740 0.34284 18 2PX 0.18051 0.01756 -0.15355 0.09112 -0.01591 19 2PY -0.22025 -0.13447 0.00585 0.09119 -0.05764 20 2PZ -0.04848 0.01493 -0.17137 0.12037 0.04131 21 3S 1.26584 0.23350 1.68448 1.87878 -0.49997 22 3PX -0.37025 0.21582 0.08367 -1.02964 -0.68360 23 3PY 0.18969 -0.15013 0.01048 -0.24084 0.25711 24 3PZ 0.47418 -0.28080 1.99510 -0.93644 0.07967 25 4XX 0.02954 -0.00603 0.11670 0.02953 -0.39410 26 4YY -0.00451 0.00591 0.17046 -0.18016 0.03416 27 4ZZ -0.01188 0.01671 -0.25251 0.13273 0.31178 28 4XY 0.26730 0.07594 -0.05006 0.03544 -0.19335 29 4XZ -0.19621 -0.03420 0.03495 0.02883 -0.19939 30 4YZ 0.21092 0.36129 0.00651 -0.12009 0.15260 31 3 C 1S -0.00685 0.00162 0.01691 0.00788 -0.01247 32 2S 0.19977 0.15335 -0.07309 0.16266 -0.07108 33 2PX -0.05367 -0.03789 0.08993 -0.02683 -0.01115 34 2PY 0.06114 0.03236 -0.09886 0.01088 0.07253 35 2PZ -0.02004 -0.02503 0.03940 -0.01730 0.02070 36 3S -0.32023 -0.37434 -0.68247 -0.27610 0.70717 37 3PX 0.23162 0.09961 0.11430 0.23977 0.02245 38 3PY -0.20329 -0.16669 -0.25264 0.18399 0.29106 39 3PZ 0.04637 0.39190 -0.62270 0.33303 -0.00882 40 4XX -0.15913 -0.13241 0.06942 -0.17547 -0.22072 41 4YY -0.06364 -0.06576 0.14977 0.06404 -0.05583 42 4ZZ 0.22273 0.20455 -0.20869 0.10535 0.28461 43 4XY 0.27166 -0.02473 0.11694 -0.03643 -0.06603 44 4XZ -0.13042 -0.15124 0.25429 -0.12294 -0.19021 45 4YZ 0.10774 0.40673 -0.48945 0.03919 -0.15264 46 4 H 1S -0.07385 -0.02228 -0.00522 0.07664 0.15726 47 2S 0.03659 0.04644 -0.08719 0.15790 -0.05508 48 5 H 1S -0.06792 0.06794 0.03320 0.03381 -0.10329 49 2S 0.04143 0.08732 -0.04478 0.04284 -0.08125 50 6 H 1S -0.13077 -0.13943 0.21138 -0.04282 -0.21049 51 2S 0.03173 -0.10876 0.22436 -0.10289 0.01547 52 7 C 1S 0.03531 0.01956 0.01591 0.03928 -0.02067 53 2S 0.06031 0.24102 0.21869 0.59851 -0.08145 54 2PX -0.13901 0.01167 -0.10229 -0.18744 0.01513 55 2PY -0.04405 0.00193 0.02634 0.05337 -0.04979 56 2PZ 0.07126 -0.01523 -0.00109 -0.12901 -0.00300 57 3S -0.99684 -0.49194 -1.24504 -1.56671 0.21661 58 3PX 0.02192 0.20541 -0.76791 0.18941 -0.47556 59 3PY 0.06288 -0.23911 -0.49609 -0.31903 -0.21359 60 3PZ -0.10929 -0.07911 -0.10474 1.05497 -0.16133 61 4XX 0.01783 -0.01401 -0.08257 0.04949 -0.19126 62 4YY -0.07165 0.10859 0.05101 0.08798 0.31252 63 4ZZ 0.09065 -0.06244 0.01908 -0.15051 -0.17520 64 4XY -0.00889 0.21899 0.03928 0.14378 -0.06019 65 4XZ -0.01666 -0.01516 0.07047 0.06959 0.21943 66 4YZ -0.32279 -0.09483 0.07258 0.22441 0.13257 67 8 C 1S 0.01217 -0.02147 -0.01652 -0.01898 0.02579 68 2S 0.04252 0.02660 0.07686 0.32311 0.11480 69 2PX -0.00543 0.00223 -0.05636 0.02241 -0.02638 70 2PY -0.00970 -0.13659 -0.16501 -0.25884 -0.00783 71 2PZ 0.06932 -0.10224 -0.02733 0.00496 -0.01840 72 3S -0.24072 0.70553 0.60190 0.52791 -0.64204 73 3PX -0.21773 0.23098 0.12323 0.03973 0.03051 74 3PY 0.12013 -0.08349 0.09389 0.28532 0.27031 75 3PZ 0.76414 -0.23418 0.10402 0.42475 0.01319 76 4XX -0.03793 -0.07660 0.06615 0.10967 0.00507 77 4YY 0.07356 -0.22171 -0.22213 -0.29520 0.06215 78 4ZZ -0.00050 0.33427 0.20133 0.21895 -0.04130 79 4XY -0.25131 0.03917 -0.03361 -0.22076 -0.00568 80 4XZ 0.10811 0.15292 -0.12593 -0.33286 0.16264 81 4YZ 0.30069 -0.39405 -0.04094 0.13880 -0.01637 82 9 C 1S -0.01538 0.01141 0.01421 0.00099 -0.01204 83 2S -0.05308 0.18397 0.28713 0.21042 -0.04363 84 2PX -0.02956 0.08460 0.03389 0.09953 -0.00452 85 2PY 0.00750 0.07944 0.05888 0.12490 -0.02340 86 2PZ 0.14528 -0.08277 0.03366 0.11686 -0.02783 87 3S 0.45167 -0.44900 -0.66619 0.16408 0.39073 88 3PX 0.17296 -0.10958 -0.27045 0.14849 -0.23046 89 3PY 0.11941 -0.30023 -0.30643 -0.31138 0.11800 90 3PZ -0.16050 0.04364 -0.26950 -0.29193 0.04962 91 4XX 0.03848 0.14935 0.02643 0.28619 -0.32038 92 4YY 0.02166 -0.27135 -0.27042 -0.37284 0.01614 93 4ZZ -0.08872 0.19812 0.29112 0.17994 0.25739 94 4XY 0.14162 -0.26117 -0.09733 -0.13263 0.17231 95 4XZ -0.14877 0.07835 -0.18747 -0.19973 -0.23663 96 4YZ -0.45406 0.32009 -0.04309 -0.27900 0.06171 97 10 H 1S -0.31830 0.20511 -0.08401 -0.21380 -0.19602 98 2S 0.18095 -0.08417 0.07824 0.16020 -0.11045 99 11 H 1S 0.23614 -0.23356 -0.12311 -0.00173 -0.16265 100 2S -0.19758 0.13207 -0.02137 -0.15479 -0.00271 101 12 H 1S -0.35438 0.17394 -0.15982 -0.41253 0.10958 102 2S -0.19932 0.03567 -0.01892 -0.11910 -0.01456 103 13 H 1S 0.46789 -0.42527 -0.15276 -0.03090 0.11301 104 2S 0.09753 -0.00744 0.01910 0.04085 -0.05477 105 14 H 1S 0.18972 -0.08099 -0.09393 0.03242 -0.35543 106 2S 0.07578 -0.00192 0.00634 -0.01697 0.05466 107 15 H 1S 0.13375 0.13874 0.11542 0.02783 0.10524 108 2S 0.07305 0.14259 0.14811 -0.26379 0.02371 109 16 H 1S -0.02963 -0.08237 0.42794 -0.56194 -0.16169 110 2S 0.07223 -0.13944 0.52839 -0.44892 0.13775 111 17 H 1S 0.09248 -0.00988 -0.03914 0.02622 0.20818 112 2S 0.00415 -0.08115 -0.18510 0.00622 0.02242 113 18 H 1S 0.14569 0.12112 0.16167 -0.21417 -0.04562 114 2S 0.05235 0.00219 0.21579 -0.10482 0.02796 115 19 H 1S 0.03177 0.01387 0.02439 0.09744 -0.26012 116 2S 0.01581 0.00274 -0.04962 0.08355 -0.04460 96 97 98 99 100 V V V V V Eigenvalues -- 1.92224 1.95966 2.04489 2.08808 2.10278 1 1 C 1S -0.00481 0.00421 -0.00568 0.00041 -0.00725 2 2S -0.22160 0.10215 0.02621 -0.03845 0.04193 3 2PX 0.05712 -0.01033 -0.00387 -0.01877 0.04670 4 2PY 0.02582 0.03447 0.02787 0.00564 -0.03243 5 2PZ 0.01804 -0.06411 -0.01529 0.08007 0.02914 6 3S 0.55109 -0.51639 -0.19508 -0.02275 -0.12191 7 3PX 0.00595 0.08479 -0.24360 -0.18381 0.38977 8 3PY -0.37425 0.36195 0.01886 0.00861 -0.21080 9 3PZ -0.03855 -0.19755 0.17708 0.31261 0.12344 10 4XX -0.29399 0.39362 -0.03762 -0.39840 -0.10783 11 4YY 0.30474 -0.12818 0.13544 -0.05207 -0.36616 12 4ZZ -0.01982 -0.26449 -0.15241 0.46086 0.42447 13 4XY 0.27775 -0.34974 -0.02685 -0.04351 0.45635 14 4XZ -0.22260 -0.15192 0.17801 0.50416 -0.23212 15 4YZ 0.06544 0.04544 -0.12356 0.11734 0.20373 16 2 C 1S 0.05484 -0.02138 -0.00018 0.01008 0.00195 17 2S -0.36645 -0.00727 -0.14981 0.06621 0.02489 18 2PX -0.06748 -0.03625 -0.02397 -0.03420 -0.00277 19 2PY 0.02053 0.10582 -0.06341 -0.00567 -0.06938 20 2PZ -0.07743 0.00070 -0.04930 0.04573 -0.01074 21 3S -0.48315 0.61357 0.24745 -0.39087 -0.06612 22 3PX -0.27496 0.22208 0.17389 0.28524 0.05951 23 3PY -0.07953 0.30996 0.16204 0.16040 0.21515 24 3PZ -0.07658 0.13556 -0.09166 -0.04057 0.05412 25 4XX 0.04080 0.21888 0.06030 0.05492 -0.04441 26 4YY 0.37533 -0.21522 -0.00567 0.01442 -0.01113 27 4ZZ -0.33494 -0.02893 -0.03108 -0.08525 0.05790 28 4XY -0.14434 -0.14962 0.06697 0.00174 -0.03372 29 4XZ -0.24547 0.01144 0.08427 -0.03042 0.01489 30 4YZ 0.08723 0.41696 -0.05530 0.00437 0.02948 31 3 C 1S 0.00592 0.00435 0.00619 -0.00199 0.00595 32 2S -0.08961 0.12174 0.10164 -0.07416 -0.01109 33 2PX 0.03067 -0.05961 -0.03042 -0.01766 -0.05619 34 2PY 0.00091 -0.03435 -0.02166 -0.01252 -0.04773 35 2PZ 0.04876 0.03884 -0.04591 0.08308 -0.02080 36 3S 0.21260 -0.33247 -0.24995 0.14860 0.05768 37 3PX -0.06224 -0.15500 0.06232 -0.24766 -0.31766 38 3PY 0.34327 -0.15872 -0.12422 -0.05222 -0.40983 39 3PZ 0.02992 0.17252 -0.20511 0.28329 -0.15061 40 4XX -0.11792 -0.04747 0.09692 -0.37583 -0.23616 41 4YY 0.06674 -0.02884 0.28025 -0.08271 0.65810 42 4ZZ 0.03853 0.04706 -0.38777 0.47315 -0.38645 43 4XY -0.57204 -0.10021 0.14185 -0.14374 0.26254 44 4XZ -0.12080 0.36812 -0.11548 0.52090 0.28874 45 4YZ -0.03496 0.33407 0.08171 0.05199 0.31264 46 4 H 1S 0.27303 -0.11079 -0.19555 0.00318 -0.61605 47 2S 0.00240 0.06376 0.02686 -0.03320 -0.01077 48 5 H 1S 0.08965 0.35907 -0.06884 0.42723 0.36740 49 2S -0.05324 0.02269 -0.00479 0.00391 -0.05866 50 6 H 1S -0.02715 -0.14278 0.33453 -0.45564 0.25431 51 2S -0.02763 0.04592 0.01053 0.01567 -0.03476 52 7 C 1S 0.02355 0.01648 0.01831 0.01451 -0.00349 53 2S 0.17177 -0.01072 0.03491 -0.18734 -0.00779 54 2PX 0.00548 0.01866 0.01404 0.02656 0.00387 55 2PY 0.02277 -0.04568 0.02188 -0.00591 0.00498 56 2PZ -0.00148 -0.01083 -0.04119 0.05495 -0.01374 57 3S -0.75192 -0.27949 -0.30078 0.36535 0.07255 58 3PX 0.37321 0.15459 0.31772 0.04738 0.01232 59 3PY -0.27278 -0.34003 -0.50375 -0.00445 -0.06941 60 3PZ -0.03203 0.20661 -0.18517 -0.20615 -0.06967 61 4XX 0.15874 0.00585 0.08196 -0.01874 -0.00001 62 4YY 0.07128 0.20025 0.53764 -0.03259 0.05751 63 4ZZ -0.20528 -0.15055 -0.56723 0.18975 -0.05959 64 4XY 0.05328 -0.14273 0.25733 0.03234 -0.04525 65 4XZ -0.28075 -0.17894 -0.08512 -0.06005 -0.02228 66 4YZ 0.01935 0.41079 -0.03646 0.03200 -0.03824 67 8 C 1S -0.02701 -0.01644 0.00036 0.00850 -0.00337 68 2S -0.19382 -0.12176 -0.03441 0.11025 -0.13440 69 2PX 0.00609 0.00889 0.03071 -0.00178 -0.03510 70 2PY -0.00279 -0.00953 0.02209 -0.01862 0.02253 71 2PZ 0.02722 0.04356 0.00662 0.00099 -0.00554 72 3S 0.83426 0.46111 0.00671 -0.42150 0.23165 73 3PX 0.07979 0.21504 -0.00425 -0.03905 0.08055 74 3PY -0.27355 -0.17040 -0.14681 0.01341 0.02823 75 3PZ 0.18006 -0.06492 0.25541 -0.01110 0.00186 76 4XX 0.04244 0.12232 0.33297 0.23465 -0.09286 77 4YY 0.01005 0.13563 -0.09468 -0.08773 0.01920 78 4ZZ -0.07482 -0.28542 -0.26902 -0.16887 0.11175 79 4XY -0.01382 -0.13405 0.13386 0.03970 0.00667 80 4XZ -0.06875 -0.13056 0.33250 0.24969 -0.10463 81 4YZ 0.08694 0.04397 0.04023 0.02241 0.02986 82 9 C 1S 0.00599 -0.00586 -0.01770 -0.00993 0.00363 83 2S -0.07930 -0.17975 -0.39380 -0.10310 0.00061 84 2PX -0.02786 -0.05508 -0.07209 -0.01129 -0.00192 85 2PY -0.01766 -0.02008 -0.07882 -0.02799 0.02200 86 2PZ 0.03791 0.01345 0.01197 -0.01267 -0.00769 87 3S -0.17282 0.19444 0.69443 0.28984 -0.06024 88 3PX 0.15286 0.08898 0.27703 0.05442 -0.02169 89 3PY -0.06464 0.00613 0.05939 0.03517 -0.02537 90 3PZ -0.02650 0.03746 -0.03884 0.08839 0.03285 91 4XX 0.26908 0.07209 0.11311 -0.00081 0.01813 92 4YY -0.03743 0.04366 -0.19963 -0.14109 0.05554 93 4ZZ -0.19915 -0.10627 0.13702 0.13303 -0.06182 94 4XY -0.00064 -0.00510 0.44156 0.17138 -0.06964 95 4XZ 0.16123 0.00966 -0.10048 -0.02786 0.06903 96 4YZ -0.14283 -0.14492 0.05110 0.07627 0.00535 97 10 H 1S 0.05246 -0.04901 -0.21205 -0.09574 0.05846 98 2S 0.06641 -0.01029 0.04042 -0.01944 -0.02795 99 11 H 1S 0.19863 0.09834 -0.10888 -0.09721 0.03999 100 2S -0.09047 -0.06668 -0.15612 0.03224 0.00558 101 12 H 1S -0.14508 -0.01948 0.15772 0.17128 -0.10080 102 2S -0.02312 0.06858 -0.06267 0.00225 0.00362 103 13 H 1S 0.00342 0.06164 0.26264 0.16815 -0.10300 104 2S 0.01759 -0.14069 0.02263 0.02419 0.01638 105 14 H 1S -0.03516 -0.15413 -0.43103 0.00110 -0.01416 106 2S 0.01467 -0.09877 -0.04234 -0.10617 -0.09426 107 15 H 1S 0.23028 0.03621 0.46793 -0.05030 0.05540 108 2S 0.02557 -0.07411 -0.04406 0.02628 -0.00355 109 16 H 1S 0.33363 -0.04254 -0.05486 0.14758 -0.01325 110 2S -0.18844 0.06002 -0.07906 0.03862 0.04288 111 17 H 1S 0.21365 -0.22855 -0.14704 0.00630 0.56184 112 2S -0.04784 0.03068 0.05808 -0.00950 -0.02453 113 18 H 1S 0.02237 0.29104 0.00322 -0.44167 -0.29457 114 2S -0.06411 0.01701 0.01772 0.00788 0.07955 115 19 H 1S -0.05516 -0.19515 0.18422 0.42178 -0.25803 116 2S -0.03243 0.03383 0.09381 0.00462 0.03933 101 102 103 104 105 V V V V V Eigenvalues -- 2.11969 2.17211 2.20459 2.30733 2.34310 1 1 C 1S -0.00778 -0.01471 -0.00736 0.01446 -0.01811 2 2S -0.01295 0.02759 -0.02563 -0.04470 -0.01068 3 2PX -0.01082 -0.07249 -0.01191 0.05155 -0.01433 4 2PY -0.05418 -0.05265 0.00942 0.11368 -0.03998 5 2PZ -0.02626 -0.01535 0.04165 0.02970 -0.03321 6 3S 0.43403 0.32127 0.06137 -0.40393 0.40927 7 3PX 0.06617 -0.32709 -0.19063 0.00152 -0.15175 8 3PY -0.30343 -0.17279 -0.02602 0.27463 -0.22158 9 3PZ -0.03254 0.00222 0.14412 -0.05343 -0.12414 10 4XX 0.06630 -0.22654 -0.30705 0.10221 0.21198 11 4YY 0.14716 0.47330 0.00652 0.00429 0.05712 12 4ZZ -0.23216 -0.30299 0.27409 -0.06572 -0.33172 13 4XY 0.21273 -0.18111 -0.09355 -0.31003 0.23381 14 4XZ -0.22805 0.26100 0.36042 -0.12862 -0.18243 15 4YZ -0.11053 -0.01728 0.08274 -0.34236 -0.08495 16 2 C 1S 0.04783 0.06498 0.00938 -0.08688 0.01475 17 2S 0.09126 0.31010 0.13394 -0.01496 -0.06902 18 2PX 0.01286 -0.04266 -0.07583 -0.02209 -0.03209 19 2PY 0.01916 -0.08639 0.00101 -0.01136 -0.01115 20 2PZ -0.00172 -0.08623 0.00085 0.14393 -0.03733 21 3S -1.24405 -2.12339 -0.29021 1.88374 -0.08647 22 3PX -0.27531 0.51517 0.10968 -0.08512 0.06467 23 3PY 0.06319 0.18446 0.08035 -0.20791 -0.50093 24 3PZ -0.70844 -0.32394 0.21348 0.65876 0.04791 25 4XX 0.16109 -0.25185 0.09113 0.17372 -0.05332 26 4YY -0.04543 0.02488 -0.01031 0.42107 -0.04978 27 4ZZ -0.08327 0.26945 -0.10147 -0.78139 0.16461 28 4XY 0.02794 -0.08001 -0.04554 -0.00319 0.14891 29 4XZ -0.01313 0.05592 -0.24765 -0.50677 0.11431 30 4YZ 0.00327 -0.05233 0.20954 -0.25973 -0.42632 31 3 C 1S -0.01847 -0.01847 0.00082 0.02129 0.01132 32 2S -0.16127 0.02867 0.03132 -0.03399 0.05572 33 2PX -0.02323 -0.07909 -0.01970 0.10742 -0.00657 34 2PY 0.02497 0.03209 0.01187 -0.10827 -0.00158 35 2PZ -0.01243 0.01867 -0.02715 0.04271 0.01730 36 3S 0.83813 0.46123 -0.02024 -0.66084 -0.39551 37 3PX -0.46112 -0.30203 0.06848 0.14684 0.18751 38 3PY 0.22209 0.07162 0.01356 -0.32989 -0.07261 39 3PZ 0.15192 0.02913 -0.23516 0.06180 0.04781 40 4XX 0.00029 -0.28257 0.25161 -0.31547 -0.25292 41 4YY 0.14694 0.21684 0.10626 0.19992 0.01294 42 4ZZ -0.16242 -0.01573 -0.35723 0.17377 0.27170 43 4XY -0.22708 -0.09282 -0.00446 0.31417 -0.01975 44 4XZ 0.07450 0.23915 -0.27906 -0.02580 0.28590 45 4YZ 0.18018 0.06899 0.06782 0.23773 -0.14926 46 4 H 1S -0.13573 -0.14156 -0.03685 -0.21142 0.06467 47 2S 0.01294 -0.03193 -0.00357 0.04999 -0.01571 48 5 H 1S 0.13567 0.24590 -0.21386 0.12175 0.19882 49 2S 0.02581 -0.05729 0.02214 0.05603 -0.10637 50 6 H 1S -0.00433 -0.11388 0.31893 -0.07463 -0.17640 51 2S -0.08939 0.09101 -0.05256 0.05588 0.07397 52 7 C 1S -0.03176 -0.07923 0.01975 0.03476 0.02048 53 2S -0.25808 -0.61648 -0.21628 -0.04074 0.04168 54 2PX 0.04390 0.05772 0.04995 -0.13026 0.02489 55 2PY -0.01372 0.01522 -0.09069 -0.00647 -0.00964 56 2PZ 0.00154 -0.02734 0.08301 0.08865 0.01178 57 3S 1.37545 2.65972 -0.16031 -0.81958 -0.64824 58 3PX -0.19765 -0.27744 0.04354 -0.68377 0.29604 59 3PY 0.39640 0.19663 -0.67612 -0.09228 -0.39345 60 3PZ 0.06215 -0.99200 -0.04409 0.22137 0.09199 61 4XX 0.48435 0.38932 -0.10153 -0.22032 -0.21693 62 4YY -0.65831 0.04524 0.07907 0.21963 0.26544 63 4ZZ 0.09894 -0.50518 0.12749 0.11065 0.00578 64 4XY 0.07781 -0.06037 0.29795 -0.04941 0.47539 65 4XZ 0.21640 0.07315 0.04234 0.43654 -0.12333 66 4YZ 0.07091 -0.21387 0.29012 0.04027 -0.00748 67 8 C 1S 0.02741 0.03549 -0.05793 0.00693 -0.07542 68 2S 0.38109 0.03063 -0.28810 -0.04387 -0.21210 69 2PX -0.03456 -0.04575 -0.00070 0.00846 -0.03398 70 2PY -0.13362 0.16666 -0.15195 0.05727 -0.25705 71 2PZ -0.01018 0.00174 0.01303 -0.01179 -0.01680 72 3S -0.88301 -0.71629 1.93559 -0.07921 2.11638 73 3PX -0.17361 -0.33745 0.32062 0.00063 0.04783 74 3PY 0.20279 0.21694 -0.94636 0.05923 -1.01834 75 3PZ -0.12598 -0.10628 0.00946 0.02072 0.23349 76 4XX 0.24112 -0.37830 -0.19676 -0.03401 -0.22387 77 4YY -0.04206 0.05412 0.49648 -0.04128 0.50778 78 4ZZ -0.20278 0.37781 -0.34606 0.09637 -0.37043 79 4XY 0.01467 -0.01412 -0.37637 0.01282 -0.18424 80 4XZ 0.18337 -0.29593 0.08346 -0.03074 0.19914 81 4YZ 0.00693 0.04065 -0.14813 0.03836 0.27544 82 9 C 1S 0.01467 0.03232 0.02992 0.00380 0.02860 83 2S 0.12295 0.35008 0.15460 0.00600 -0.04964 84 2PX -0.01247 -0.02539 -0.08390 -0.00218 -0.11362 85 2PY -0.05211 0.09312 -0.09980 0.02267 -0.22499 86 2PZ -0.00334 -0.01526 -0.04542 -0.00304 -0.03302 87 3S -0.14832 -0.92409 -1.48189 -0.07782 -1.24850 88 3PX -0.24604 -0.49534 -0.59508 -0.01072 -0.25765 89 3PY -0.12294 0.03105 -0.47094 0.05450 -0.61760 90 3PZ -0.12767 -0.02627 -0.11860 -0.11654 -0.30292 91 4XX -0.33253 -0.39104 -0.25415 -0.05046 -0.02963 92 4YY -0.06219 0.41304 0.15658 0.07693 -0.20187 93 4ZZ 0.45740 0.00011 0.10401 0.00388 0.23882 94 4XY -0.02759 -0.10146 -0.44131 0.00999 -0.48768 95 4XZ -0.45339 -0.11541 -0.14098 0.01947 0.08384 96 4YZ 0.00602 -0.04184 -0.15252 0.10396 0.13161 97 10 H 1S -0.25889 0.03453 0.05184 0.07848 0.21579 98 2S 0.10459 0.04751 -0.06272 -0.01008 -0.04391 99 11 H 1S -0.28260 0.07878 0.04387 -0.05769 -0.12816 100 2S 0.10254 0.09864 0.04303 0.01187 -0.07029 101 12 H 1S 0.20650 -0.16389 0.00660 -0.04830 -0.17800 102 2S 0.02844 0.09456 0.04720 -0.00984 -0.00223 103 13 H 1S 0.19544 -0.12439 -0.03188 -0.02280 0.19576 104 2S -0.02131 0.06341 -0.02966 0.03790 -0.01860 105 14 H 1S 0.35697 -0.22302 -0.18980 -0.06003 -0.17993 106 2S -0.25127 -0.08491 -0.09479 0.04927 0.01282 107 15 H 1S -0.23249 0.28074 -0.05619 -0.04377 0.05868 108 2S -0.09329 -0.04402 0.01505 0.01116 -0.02994 109 16 H 1S 0.01353 -0.03365 0.18228 0.45650 -0.05319 110 2S -0.23553 0.13906 0.06726 -0.11136 0.03613 111 17 H 1S 0.06909 -0.29750 -0.06784 -0.19885 -0.00097 112 2S 0.05043 0.05790 0.00222 0.02373 0.04114 113 18 H 1S 0.18414 0.09855 -0.30432 0.09410 0.20165 114 2S -0.08379 0.00178 0.09561 0.01153 -0.05406 115 19 H 1S -0.18031 0.29947 0.31671 -0.05323 -0.18765 116 2S -0.00345 -0.03024 -0.02939 0.08962 0.09436 106 107 108 109 110 V V V V V Eigenvalues -- 2.38585 2.39223 2.42735 2.53429 2.55931 1 1 C 1S -0.01267 0.01836 -0.01420 -0.06850 0.01655 2 2S 0.11182 -0.00179 -0.02389 -0.05913 0.05494 3 2PX -0.03835 0.05166 -0.01255 -0.10493 0.04695 4 2PY -0.07807 0.06868 -0.05731 -0.25611 0.03958 5 2PZ -0.02634 0.01129 -0.00610 -0.07438 0.00155 6 3S 0.29124 -0.64126 0.23382 1.37634 -0.47109 7 3PX 0.12113 0.10130 -0.08788 -0.32370 0.03145 8 3PY -0.21812 0.19321 -0.02970 -0.81998 0.11240 9 3PZ -0.07143 0.14830 -0.09044 -0.14980 0.10685 10 4XX -0.17838 -0.03939 0.07673 -0.30636 0.07117 11 4YY 0.41886 -0.08197 -0.03119 0.53668 -0.10370 12 4ZZ -0.32293 0.18113 -0.07459 -0.35906 0.06031 13 4XY -0.28098 -0.06370 0.30170 0.45076 -0.00344 14 4XZ -0.00392 0.04383 -0.04132 0.13946 0.05507 15 4YZ 0.00868 0.04353 0.02757 0.27630 -0.04486 16 2 C 1S 0.01852 -0.02112 0.00040 0.00089 0.00796 17 2S -0.19532 -0.25667 -0.11094 -0.05467 -0.06974 18 2PX 0.00748 0.05557 -0.17402 -0.12972 -0.24526 19 2PY 0.01711 -0.04166 -0.00978 -0.32894 0.13019 20 2PZ 0.00507 -0.00209 -0.01076 0.03535 0.04420 21 3S -0.06590 0.90538 0.34599 0.11635 -0.18456 22 3PX -1.17216 -0.23843 -0.27418 -0.49544 -0.99314 23 3PY -0.03466 0.57868 -0.09993 -1.17224 0.77694 24 3PZ -0.46464 0.08115 0.31898 0.04928 0.07784 25 4XX -0.35373 0.14421 0.32598 0.54593 0.18912 26 4YY -0.02757 0.02227 -0.34274 -0.67187 -0.35780 27 4ZZ 0.48014 -0.12979 0.03616 0.14134 0.22332 28 4XY -0.04930 -0.04555 0.22758 -0.60476 0.74537 29 4XZ -0.29931 0.06492 -0.14418 -0.28103 -0.48122 30 4YZ -0.02252 0.22929 -0.14617 -0.30894 0.15004 31 3 C 1S -0.02343 -0.00056 -0.00603 0.02941 -0.07017 32 2S -0.02964 -0.02606 -0.02753 0.05762 -0.07970 33 2PX -0.05675 0.00930 -0.02746 0.09852 -0.16598 34 2PY 0.06787 -0.01392 0.03678 -0.07037 0.19535 35 2PZ -0.04468 0.00875 -0.00850 0.02231 -0.06511 36 3S 0.74056 0.16928 0.05296 -0.67533 1.47718 37 3PX -0.18488 -0.04119 -0.05327 0.22113 -0.66541 38 3PY 0.34866 0.04308 0.05465 -0.30342 0.58236 39 3PZ -0.04133 -0.10221 -0.04974 0.11291 -0.12743 40 4XX -0.19952 0.17645 0.08886 0.08822 0.11299 41 4YY 0.50719 -0.12329 -0.10536 -0.17648 0.10424 42 4ZZ -0.36820 -0.05429 0.03629 0.12781 -0.36559 43 4XY -0.08925 0.01961 -0.19941 0.26884 -0.60052 44 4XZ 0.01939 -0.12719 0.14058 -0.08230 0.16684 45 4YZ 0.01190 0.02272 -0.10549 0.12470 -0.14451 46 4 H 1S -0.23097 0.03831 0.11083 -0.01516 0.02646 47 2S 0.12677 -0.00861 -0.07494 -0.05357 -0.03476 48 5 H 1S 0.08636 -0.12933 0.04238 -0.02878 0.05375 49 2S -0.02698 0.03036 0.00648 0.09369 0.05607 50 6 H 1S 0.18192 0.05146 -0.05186 0.00171 0.01467 51 2S -0.14014 0.02098 0.03320 0.00019 -0.01930 52 7 C 1S 0.05039 -0.00321 0.05918 0.02648 0.02179 53 2S 0.32399 0.14213 0.09548 0.09673 -0.06332 54 2PX -0.09839 -0.01159 -0.02728 -0.12298 -0.16928 55 2PY -0.01814 0.03530 -0.02127 0.01185 -0.03688 56 2PZ -0.02944 -0.03841 0.07995 0.03095 0.08188 57 3S -1.34694 -0.21162 -1.13405 -0.66460 -0.23679 58 3PX 0.47394 -0.18065 -0.21798 -0.45789 -0.77880 59 3PY 0.19725 -0.18587 -0.45151 -0.06457 0.21431 60 3PZ 0.85345 0.15336 0.15656 0.46987 0.15660 61 4XX -0.33698 0.18388 -0.13721 -0.18522 -0.23288 62 4YY -0.19068 -0.06648 0.24489 0.16378 0.30577 63 4ZZ 0.62036 -0.19791 0.02925 0.03802 -0.01899 64 4XY -0.02580 -0.15967 0.26098 -0.28846 -0.32985 65 4XZ -0.22425 0.00177 0.20055 0.25925 0.43697 66 4YZ 0.05973 0.02834 0.15187 0.13505 -0.06524 67 8 C 1S 0.00702 0.02322 0.03201 -0.00702 0.01972 68 2S 0.21857 0.07815 -0.29920 0.04736 0.20427 69 2PX 0.15050 0.06233 0.20796 -0.02864 -0.08395 70 2PY 0.03971 0.07706 0.37760 -0.05823 -0.09147 71 2PZ 0.03235 -0.03240 0.06710 -0.00955 -0.05391 72 3S -0.76517 -0.55580 -0.66885 0.29683 -0.41168 73 3PX 0.10127 -0.23922 0.63441 -0.07995 -0.50163 74 3PY 0.43013 0.39353 0.61123 -0.14024 0.10755 75 3PZ 0.18953 0.63251 0.28436 -0.22849 -0.07135 76 4XX 0.15891 0.01927 0.22851 -0.00281 -0.17826 77 4YY -0.25522 -0.18872 -0.52642 0.05845 0.18859 78 4ZZ -0.01108 0.18742 0.33166 -0.06763 0.05494 79 4XY -0.26808 -0.29741 -0.68767 0.21283 0.39261 80 4XZ 0.15335 0.04428 -0.04811 -0.06135 -0.04020 81 4YZ 0.05182 0.81026 -0.29034 0.11908 0.16705 82 9 C 1S -0.06040 -0.00987 -0.05650 0.01095 0.02398 83 2S -0.19813 -0.01152 0.13266 -0.07060 -0.07625 84 2PX 0.11150 0.01657 0.16839 -0.02071 -0.06676 85 2PY 0.13115 0.07864 0.42742 -0.08403 -0.14445 86 2PZ 0.05199 0.07054 0.06221 -0.01345 -0.02145 87 3S 1.73322 0.48604 1.27476 -0.22487 -0.30550 88 3PX 0.69483 0.40647 0.21868 -0.03727 -0.00086 89 3PY 0.37522 0.23915 0.76762 -0.22119 -0.17460 90 3PZ 0.04376 -0.61334 0.04553 -0.00366 -0.14760 91 4XX 0.10566 -0.22962 -0.30523 0.12580 0.11751 92 4YY -0.04669 0.07422 0.67012 -0.16860 -0.23512 93 4ZZ -0.16017 0.17629 -0.39689 0.06568 0.14973 94 4XY 0.15666 -0.10089 0.42445 -0.07075 -0.11019 95 4XZ 0.20278 0.25705 0.03508 0.02063 0.00261 96 4YZ 0.21400 0.70710 0.15202 0.00160 0.00544 97 10 H 1S 0.05392 0.40490 0.02005 0.01467 0.04066 98 2S -0.01512 0.14595 0.01222 -0.06985 -0.00205 99 11 H 1S -0.13106 -0.46383 0.01955 0.00485 -0.04756 100 2S -0.08591 -0.08460 0.00236 -0.03675 -0.03402 101 12 H 1S 0.00360 -0.48957 -0.05568 0.00190 -0.02581 102 2S -0.08417 -0.08382 -0.09080 0.07445 -0.01534 103 13 H 1S 0.20010 0.48772 -0.07291 -0.00106 0.05172 104 2S -0.12054 -0.01972 -0.02318 -0.08561 -0.04346 105 14 H 1S 0.29856 0.01525 -0.18773 -0.01485 -0.01475 106 2S -0.04725 -0.05193 0.06418 -0.06158 0.04450 107 15 H 1S -0.36566 0.10096 0.09043 -0.05620 0.00289 108 2S -0.03985 -0.11274 0.03754 -0.10219 -0.02548 109 16 H 1S -0.27972 -0.02756 0.03536 -0.03911 -0.05251 110 2S -0.21530 -0.06655 0.06553 -0.03449 -0.00041 111 17 H 1S -0.21104 0.04831 0.13937 0.04479 -0.01676 112 2S 0.14499 0.03372 -0.22287 0.04862 0.05324 113 18 H 1S 0.20037 -0.08491 0.01613 0.01972 -0.01031 114 2S -0.08931 0.02869 0.03040 -0.02579 0.00435 115 19 H 1S 0.10246 0.07004 -0.08430 0.08795 0.05417 116 2S -0.07375 0.03912 0.05050 0.00958 0.09598 111 112 113 114 115 V V V V V Eigenvalues -- 3.86577 4.01161 4.09553 4.13565 4.18045 1 1 C 1S -0.07155 0.21961 0.18173 0.31615 -0.21394 2 2S 0.51663 -1.39132 -1.04382 -1.69667 1.10541 3 2PX -0.02371 -0.00437 -0.02703 -0.00270 0.02065 4 2PY -0.01963 0.00164 -0.00035 -0.05631 0.05609 5 2PZ 0.00723 0.00354 0.00927 0.00345 0.00178 6 3S -0.01071 -0.57491 -0.87225 -1.82978 1.40821 7 3PX 0.06487 -0.03257 0.02848 -0.07226 -0.08607 8 3PY 0.13521 -0.21789 -0.05722 0.09546 -0.08845 9 3PZ -0.07852 0.02374 -0.07941 -0.06226 0.01792 10 4XX -0.28838 0.86147 0.69994 1.18371 -0.77480 11 4YY -0.25568 0.83301 0.67474 1.19704 -0.86635 12 4ZZ -0.29441 0.86278 0.69996 1.18706 -0.77469 13 4XY 0.03327 -0.03245 -0.00752 0.03109 -0.00650 14 4XZ 0.02321 -0.01119 0.01386 -0.00982 -0.02660 15 4YZ 0.02769 -0.03882 -0.00439 0.01374 -0.01562 16 2 C 1S -0.15872 0.21542 0.09321 0.01240 0.08148 17 2S 0.84676 -0.94377 -0.35663 -0.06752 -0.42534 18 2PX -0.06341 -0.01900 -0.08191 0.03110 0.02413 19 2PY -0.00199 -0.00167 -0.00616 -0.09380 0.04732 20 2PZ 0.00258 0.01461 -0.00399 -0.00350 -0.01158 21 3S 0.61318 -1.22027 -0.54334 -0.04685 -0.30638 22 3PX 0.24821 -0.05079 0.36121 -0.09136 -0.08456 23 3PY 0.01364 -0.03955 -0.02110 0.21413 -0.19096 24 3PZ 0.15403 -0.31798 0.11016 0.03450 0.15175 25 4XX -0.48274 0.70531 0.32007 0.08944 0.24023 26 4YY -0.55734 0.63240 0.21290 0.01501 0.42790 27 4ZZ -0.60293 0.77976 0.36313 0.03970 0.26800 28 4XY 0.03158 0.00233 0.03483 -0.18994 -0.00118 29 4XZ -0.07126 0.00818 -0.08553 0.04173 0.10487 30 4YZ -0.00872 0.00061 -0.01558 -0.08629 0.05772 31 3 C 1S -0.06678 0.20644 0.18658 -0.38536 -0.02388 32 2S 0.50225 -1.28865 -1.02689 2.08176 0.19095 33 2PX -0.01797 0.00176 -0.02319 0.03731 0.02555 34 2PY 0.01525 -0.00664 0.00208 -0.06099 -0.00629 35 2PZ -0.00185 0.00230 0.00566 -0.00278 0.00664 36 3S -0.09515 -0.58243 -1.00280 2.23460 0.07487 37 3PX 0.09323 -0.08408 0.07384 -0.00082 -0.02060 38 3PY -0.12046 0.18064 -0.01096 0.11292 -0.09386 39 3PZ -0.04209 0.04406 -0.05499 0.06341 -0.01382 40 4XX -0.25848 0.77781 0.68762 -1.46374 -0.10543 41 4YY -0.24878 0.79885 0.70025 -1.45715 -0.15156 42 4ZZ -0.28692 0.80673 0.70617 -1.44452 -0.08972 43 4XY -0.03924 0.04313 0.02110 0.03997 0.03568 44 4XZ 0.04248 -0.02398 0.01167 -0.00996 -0.03158 45 4YZ -0.01778 0.03519 0.00700 0.01378 0.00084 46 4 H 1S 0.02540 -0.08505 -0.03880 0.07341 0.01457 47 2S -0.02434 0.25668 0.20652 -0.37141 -0.10822 48 5 H 1S 0.05031 -0.07208 -0.04035 0.06754 -0.00170 49 2S -0.07542 0.18243 0.12760 -0.43585 0.01961 50 6 H 1S 0.05041 -0.07541 -0.03647 0.05806 0.00999 51 2S -0.02767 0.15239 0.21689 -0.47912 -0.01257 52 7 C 1S -0.26739 0.10182 -0.18790 0.08104 0.33346 53 2S 1.49528 -0.66620 0.83877 -0.42419 -1.66538 54 2PX 0.02697 -0.01720 -0.02740 0.01115 0.02399 55 2PY 0.00392 -0.00428 -0.01049 -0.02048 0.04992 56 2PZ 0.01250 0.00329 0.03042 -0.00052 -0.01169 57 3S 0.91813 -0.18396 1.21289 -0.55832 -2.35788 58 3PX 0.02377 0.44860 0.02712 -0.03516 0.13554 59 3PY -0.14695 0.05721 -0.14502 0.14181 -0.32219 60 3PZ -0.02540 0.11042 -0.18814 -0.00541 -0.00188 61 4XX -0.94966 0.36570 -0.65493 0.29806 1.25961 62 4YY -0.98492 0.43278 -0.63932 0.30590 1.23828 63 4ZZ -1.06536 0.35834 -0.69901 0.31056 1.20688 64 4XY -0.02705 -0.01943 -0.04814 0.01468 -0.05397 65 4XZ 0.02269 0.04837 0.06511 0.00672 0.03818 66 4YZ -0.03430 0.02073 -0.00900 0.00128 -0.02066 67 8 C 1S -0.22775 0.00229 -0.30618 -0.08333 -0.33061 68 2S 1.22643 -0.07759 1.63433 0.50154 1.74494 69 2PX -0.06092 -0.07677 0.02560 -0.00177 0.00926 70 2PY -0.06161 -0.12436 0.18701 0.02280 0.08303 71 2PZ -0.02088 -0.02357 0.02617 0.00267 0.00737 72 3S 0.80023 -0.20817 2.04581 0.40234 2.36830 73 3PX 0.07253 0.16884 -0.02742 0.02023 0.27326 74 3PY -0.04458 0.05787 -0.28886 0.02949 -0.23136 75 3PZ 0.03794 -0.01530 -0.13200 -0.01901 0.08119 76 4XX -0.78808 0.03913 -1.15703 -0.33460 -1.24455 77 4YY -0.70363 0.19732 -1.32729 -0.35479 -1.33198 78 4ZZ -0.89128 0.00331 -1.14571 -0.31765 -1.20144 79 4XY -0.00768 0.11728 -0.14135 -0.00199 0.01346 80 4XZ 0.07314 0.00382 -0.00066 -0.01037 -0.03752 81 4YZ -0.00805 0.03772 -0.07244 -0.00623 0.00699 82 9 C 1S -0.29729 -0.31723 0.23865 -0.00323 -0.03094 83 2S 1.77812 1.79344 -1.29503 -0.00100 0.14341 84 2PX -0.04358 -0.05169 0.07071 0.01758 0.06253 85 2PY 0.04090 -0.07891 0.18135 0.03245 0.10823 86 2PZ -0.02050 -0.02792 0.01160 0.00721 0.02916 87 3S 0.96640 1.73319 -1.95504 -0.01138 -0.23826 88 3PX -0.00347 0.16114 -0.31766 0.02811 0.01747 89 3PY -0.14529 -0.00185 -0.25648 -0.00079 -0.19592 90 3PZ 0.01962 0.14171 0.03231 0.01474 0.00046 91 4XX -1.10461 -1.18227 0.88211 -0.00089 -0.08037 92 4YY -1.10552 -1.31017 1.13993 0.04066 0.05024 93 4ZZ -1.18169 -1.19402 0.86676 -0.00742 -0.10892 94 4XY 0.00865 -0.05184 0.10947 0.02693 0.07826 95 4XZ 0.04437 0.01281 0.02175 0.00151 0.01649 96 4YZ -0.00057 -0.02499 0.02906 0.01262 0.03421 97 10 H 1S 0.11799 0.06692 -0.04706 0.00027 0.01653 98 2S -0.32235 -0.36726 0.20028 0.00025 -0.03637 99 11 H 1S 0.12523 0.09205 0.00083 -0.00481 0.01008 100 2S -0.30813 -0.32724 0.29222 0.01145 -0.04382 101 12 H 1S 0.09475 0.02068 0.08961 0.02986 0.03579 102 2S -0.21111 0.02186 -0.28488 -0.11005 -0.36886 103 13 H 1S 0.09408 -0.00605 0.04315 0.01672 0.02541 104 2S -0.20010 -0.04020 -0.36207 -0.13687 -0.36431 105 14 H 1S 0.02805 -0.05591 0.01432 0.01039 -0.03610 106 2S -0.33300 -0.00017 -0.13977 0.16462 0.24885 107 15 H 1S 0.13781 -0.05102 0.04754 -0.02105 -0.00780 108 2S -0.26979 0.00680 -0.17591 0.11326 0.44225 109 16 H 1S 0.10738 -0.09388 0.00837 -0.00536 -0.00673 110 2S -0.10293 0.14520 0.20631 0.03382 0.16038 111 17 H 1S 0.04157 -0.08398 -0.04975 -0.05934 0.04248 112 2S -0.05978 0.24337 0.24790 0.28032 -0.27507 113 18 H 1S 0.04365 -0.08472 -0.05254 -0.04512 0.00956 114 2S -0.00020 0.17843 0.24638 0.40333 -0.24646 115 19 H 1S 0.03714 -0.08046 -0.04853 -0.06011 0.01583 116 2S -0.10813 0.19287 0.12731 0.38449 -0.18970 116 V Eigenvalues -- 4.40227 1 1 C 1S 0.13943 2 2S -0.81938 3 2PX -0.01957 4 2PY -0.05247 5 2PZ -0.02634 6 3S -1.48434 7 3PX 0.13509 8 3PY 0.24852 9 3PZ 0.09450 10 4XX 0.53935 11 4YY 0.71536 12 4ZZ 0.49957 13 4XY 0.09118 14 4XZ 0.01364 15 4YZ 0.07136 16 2 C 1S -0.44896 17 2S 2.17381 18 2PX -0.00612 19 2PY -0.00437 20 2PZ -0.07121 21 3S 3.87855 22 3PX -0.19950 23 3PY -0.00759 24 3PZ 0.16187 25 4XX -1.75415 26 4YY -1.79165 27 4ZZ -1.62758 28 4XY 0.00602 29 4XZ 0.03392 30 4YZ 0.01236 31 3 C 1S 0.14354 32 2S -0.85325 33 2PX -0.04075 34 2PY 0.04494 35 2PZ -0.02270 36 3S -1.45275 37 3PX 0.20008 38 3PY -0.18720 39 3PZ 0.07217 40 4XX 0.63901 41 4YY 0.65742 42 4ZZ 0.51370 43 4XY -0.13724 44 4XZ 0.03439 45 4YZ -0.05803 46 4 H 1S 0.01420 47 2S 0.16273 48 5 H 1S 0.00262 49 2S 0.17596 50 6 H 1S 0.01784 51 2S 0.13017 52 7 C 1S 0.19216 53 2S -0.92454 54 2PX 0.00636 55 2PY 0.01558 56 2PZ -0.05844 57 3S -2.10365 58 3PX -0.19379 59 3PY -0.07024 60 3PZ 0.34493 61 4XX 0.82238 62 4YY 0.67922 63 4ZZ 0.72270 64 4XY 0.02495 65 4XZ -0.12427 66 4YZ -0.03437 67 8 C 1S -0.02949 68 2S 0.23228 69 2PX 0.03722 70 2PY -0.01041 71 2PZ -0.00857 72 3S 0.30679 73 3PX 0.04909 74 3PY 0.04310 75 3PZ 0.18845 76 4XX -0.14009 77 4YY -0.15432 78 4ZZ -0.10017 79 4XY 0.00702 80 4XZ -0.00843 81 4YZ 0.02768 82 9 C 1S -0.00033 83 2S -0.05997 84 2PX 0.04142 85 2PY 0.00249 86 2PZ 0.03341 87 3S 0.19583 88 3PX 0.17241 89 3PY 0.05324 90 3PZ -0.15288 91 4XX 0.05990 92 4YY 0.02060 93 4ZZ 0.01473 94 4XY 0.00709 95 4XZ -0.01031 96 4YZ 0.01678 97 10 H 1S 0.01242 98 2S 0.07453 99 11 H 1S -0.04678 100 2S -0.05098 101 12 H 1S -0.04433 102 2S -0.10770 103 13 H 1S 0.02683 104 2S -0.03468 105 14 H 1S 0.03858 106 2S 0.23892 107 15 H 1S 0.01071 108 2S 0.14757 109 16 H 1S -0.03648 110 2S -0.53712 111 17 H 1S 0.01488 112 2S 0.18013 113 18 H 1S 0.01812 114 2S 0.11756 115 19 H 1S 0.00807 116 2S 0.17462 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05104 2 2S -0.05281 0.29778 3 2PX -0.00367 0.00683 0.40582 4 2PY -0.00475 0.00454 -0.01194 0.37853 5 2PZ -0.00112 -0.00038 -0.00644 -0.00823 0.40966 6 3S -0.18332 0.28661 0.01455 0.01064 0.01203 7 3PX 0.00210 -0.00246 0.20008 -0.01313 -0.01410 8 3PY 0.00062 0.00035 -0.00848 0.15704 -0.01279 9 3PZ -0.00099 0.00076 -0.00981 -0.00497 0.19876 10 4XX -0.01847 -0.00020 0.00719 0.00751 -0.01253 11 4YY -0.01656 -0.00409 -0.01437 -0.00386 -0.00688 12 4ZZ -0.01869 0.00011 0.01016 0.00165 0.02060 13 4XY 0.00101 -0.00205 0.00968 -0.01655 0.00063 14 4XZ 0.00038 -0.00089 -0.01391 0.00057 0.01159 15 4YZ 0.00068 -0.00145 0.00055 -0.00732 0.00340 16 2 C 1S 0.01084 -0.02047 0.02617 0.05983 0.01287 17 2S -0.01936 0.03353 -0.05468 -0.12376 -0.02991 18 2PX -0.02139 0.04291 -0.02471 -0.10086 -0.02744 19 2PY -0.05771 0.11582 -0.11152 -0.25936 -0.06495 20 2PZ -0.01654 0.03338 -0.03342 -0.07143 -0.00798 21 3S 0.00190 0.00447 -0.06784 -0.14077 -0.02068 22 3PX -0.00518 0.01265 0.00400 -0.04197 -0.01634 23 3PY -0.01233 0.03416 -0.05677 -0.11869 -0.05043 24 3PZ -0.00600 0.01174 -0.01818 -0.03677 0.00699 25 4XX 0.00136 -0.00335 0.00890 0.00540 -0.00080 26 4YY -0.00554 0.00941 -0.00790 -0.00173 -0.00543 27 4ZZ 0.00198 -0.00425 0.00249 0.00453 0.00680 28 4XY -0.00332 0.00620 0.00704 -0.00732 -0.00238 29 4XZ -0.00055 0.00100 -0.00003 -0.00194 0.00484 30 4YZ -0.00214 0.00380 -0.00267 -0.00549 0.00878 31 3 C 1S -0.00350 0.00613 0.00490 -0.01178 0.00137 32 2S 0.00617 -0.01431 -0.00861 0.02624 -0.00084 33 2PX 0.00024 0.00159 -0.00678 -0.01465 0.00726 34 2PY 0.01312 -0.02770 -0.00405 0.04496 0.00386 35 2PZ 0.00159 -0.00103 0.00790 0.00033 -0.01630 36 3S 0.01274 -0.01969 -0.04657 0.05527 -0.02657 37 3PX 0.00154 -0.00198 0.00039 -0.01338 0.01740 38 3PY 0.00880 -0.01456 -0.00288 0.03318 0.00292 39 3PZ 0.00180 -0.00143 0.01280 -0.00075 -0.01750 40 4XX 0.00058 -0.00158 0.00060 0.00478 0.00086 41 4YY -0.00205 0.00388 -0.00076 -0.01064 -0.00129 42 4ZZ 0.00037 -0.00108 0.00040 0.00249 0.00057 43 4XY -0.00041 0.00085 0.00131 -0.00036 0.00030 44 4XZ 0.00013 -0.00025 0.00116 0.00117 0.00035 45 4YZ -0.00044 0.00096 -0.00008 -0.00164 0.00088 46 4 H 1S -0.00895 0.01743 -0.00265 -0.03396 -0.00373 47 2S -0.01059 0.02257 0.00511 -0.05555 -0.00081 48 5 H 1S 0.00422 -0.00862 -0.00711 0.01457 0.00733 49 2S 0.00104 -0.00337 0.00850 0.01215 -0.00178 50 6 H 1S 0.00448 -0.00788 0.00265 0.01548 -0.00541 51 2S 0.00203 -0.00461 0.00859 0.01204 0.01148 52 7 C 1S -0.00372 0.00665 -0.01297 -0.00932 0.00535 53 2S 0.00691 -0.01537 0.02711 0.02253 -0.01116 54 2PX 0.00639 -0.01530 0.01625 0.02436 -0.00979 55 2PY 0.00801 -0.01767 0.02023 0.01281 -0.00177 56 2PZ -0.00174 0.00411 -0.02084 -0.01263 -0.00662 57 3S 0.01370 -0.02256 0.07950 0.03922 -0.04796 58 3PX 0.00362 -0.00639 0.01726 0.02232 -0.01387 59 3PY 0.00448 -0.00557 0.00962 -0.00440 0.00995 60 3PZ -0.00078 0.00241 -0.03283 -0.01930 -0.00748 61 4XX -0.00078 0.00125 -0.00251 -0.00330 -0.00031 62 4YY -0.00139 0.00255 -0.00357 -0.00355 -0.00017 63 4ZZ 0.00078 -0.00199 0.00275 0.00374 0.00067 64 4XY -0.00157 0.00325 -0.00588 -0.00819 0.00041 65 4XZ -0.00043 0.00092 -0.00046 -0.00145 0.00074 66 4YZ 0.00028 -0.00052 0.00104 0.00274 0.00131 67 8 C 1S -0.00120 0.00225 -0.00601 0.00131 -0.00078 68 2S 0.00186 -0.00254 0.01108 -0.00642 0.00250 69 2PX 0.00608 -0.01174 0.02619 0.01134 0.00181 70 2PY 0.00169 -0.00348 0.01025 -0.01382 0.00365 71 2PZ -0.00087 0.00064 -0.00569 0.00955 -0.00549 72 3S 0.00741 -0.01716 0.04704 0.00452 -0.00751 73 3PX 0.00162 -0.00366 -0.00072 0.01628 -0.00089 74 3PY -0.00350 0.00869 -0.02002 -0.01240 0.00555 75 3PZ -0.00171 0.00237 -0.01196 0.01810 -0.01028 76 4XX -0.00004 -0.00022 -0.00011 0.00146 -0.00063 77 4YY -0.00028 0.00058 -0.00083 -0.00100 0.00029 78 4ZZ 0.00013 -0.00023 0.00112 -0.00102 0.00068 79 4XY -0.00039 0.00076 -0.00237 -0.00019 -0.00003 80 4XZ 0.00004 -0.00015 0.00009 0.00106 -0.00030 81 4YZ -0.00024 0.00037 -0.00070 0.00031 -0.00023 82 9 C 1S 0.00082 -0.00163 0.00497 0.00060 0.00016 83 2S -0.00094 0.00172 -0.00628 0.00203 -0.00262 84 2PX -0.00545 0.01196 -0.02442 -0.02542 0.00664 85 2PY -0.00203 0.00408 -0.00893 0.00980 -0.00409 86 2PZ -0.00083 0.00218 -0.00474 -0.00566 0.00665 87 3S -0.00861 0.01911 -0.05876 -0.01245 0.00364 88 3PX -0.00414 0.00933 -0.02489 -0.02142 0.01172 89 3PY -0.00194 0.00455 -0.01394 0.01225 0.00041 90 3PZ -0.00146 0.00371 -0.01054 -0.01009 0.00546 91 4XX -0.00002 0.00013 0.00100 -0.00040 0.00030 92 4YY -0.00004 0.00008 -0.00033 -0.00008 -0.00035 93 4ZZ 0.00019 -0.00042 0.00044 0.00038 -0.00039 94 4XY 0.00040 -0.00071 0.00139 0.00153 0.00009 95 4XZ -0.00038 0.00082 -0.00141 -0.00140 -0.00012 96 4YZ -0.00003 0.00001 -0.00048 0.00058 -0.00035 97 10 H 1S 0.00233 -0.00479 0.00981 0.00586 0.00201 98 2S 0.00325 -0.00653 0.01704 0.00938 0.00397 99 11 H 1S 0.00034 -0.00109 -0.00054 0.00125 -0.00308 100 2S 0.00133 -0.00279 0.00391 0.00584 0.00113 101 12 H 1S -0.00029 0.00038 0.00117 -0.00564 -0.00001 102 2S -0.00016 -0.00037 0.00127 -0.00363 0.00572 103 13 H 1S 0.00230 -0.00358 0.00814 -0.00741 0.00440 104 2S -0.00083 0.00098 -0.00977 0.00305 -0.00476 105 14 H 1S -0.00684 0.01468 -0.01579 -0.02294 -0.00160 106 2S -0.00992 0.02233 -0.03426 -0.04770 0.00544 107 15 H 1S 0.00444 -0.00936 0.00831 0.01368 -0.00317 108 2S 0.00287 -0.00726 0.01322 0.02189 0.02170 109 16 H 1S 0.00820 -0.01913 0.01084 0.01913 0.02592 110 2S 0.01010 -0.02094 0.02606 0.03597 0.06036 111 17 H 1S -0.05351 0.10101 -0.17340 0.19151 -0.06519 112 2S -0.00626 0.02136 -0.14433 0.15953 -0.05483 113 18 H 1S -0.05376 0.10156 0.05592 0.01270 0.25913 114 2S -0.00651 0.02201 0.04441 0.01044 0.20856 115 19 H 1S -0.05436 0.10504 0.22424 0.03557 -0.13926 116 2S -0.00837 0.02668 0.16601 0.02964 -0.10288 6 7 8 9 10 6 3S 0.29963 7 3PX -0.00236 0.10050 8 3PY -0.00131 -0.00596 0.06720 9 3PZ 0.00560 -0.01005 -0.00636 0.09721 10 4XX 0.00094 0.00380 0.00327 -0.00618 0.00092 11 4YY -0.00416 -0.00670 -0.00084 -0.00306 -0.00005 12 4ZZ 0.00217 0.00446 0.00002 0.00982 -0.00025 13 4XY -0.00205 0.00532 -0.00684 0.00022 -0.00007 14 4XZ -0.00103 -0.00704 0.00012 0.00588 -0.00061 15 4YZ -0.00176 0.00047 -0.00305 0.00177 -0.00029 16 2 C 1S 0.00797 0.00522 0.01138 0.00311 0.00128 17 2S 0.00235 -0.01566 -0.03363 -0.00967 -0.00314 18 2PX 0.03893 -0.01857 -0.04199 -0.01432 -0.00630 19 2PY 0.10945 -0.04926 -0.11261 -0.02783 -0.00301 20 2PZ 0.04270 -0.02096 -0.02944 -0.00725 0.00029 21 3S -0.02916 -0.02133 -0.04081 -0.00550 -0.00492 22 3PX 0.01331 -0.00144 -0.01730 -0.00832 -0.00188 23 3PY 0.02683 -0.02342 -0.05064 -0.02281 -0.00083 24 3PZ 0.01496 -0.01078 -0.01529 0.00180 -0.00070 25 4XX -0.00365 0.00433 0.00220 -0.00030 0.00049 26 4YY 0.01157 -0.00475 -0.00142 -0.00285 -0.00008 27 4ZZ -0.00522 0.00164 0.00203 0.00327 -0.00013 28 4XY 0.00672 0.00366 -0.00331 -0.00126 0.00017 29 4XZ 0.00004 0.00021 -0.00074 0.00231 -0.00039 30 4YZ 0.00423 -0.00163 -0.00266 0.00458 -0.00038 31 3 C 1S 0.01257 0.00445 -0.00708 0.00175 0.00001 32 2S -0.01955 -0.00697 0.01202 -0.00155 -0.00036 33 2PX -0.02475 -0.00077 -0.00785 0.01239 0.00210 34 2PY -0.07517 0.00205 0.03505 0.00696 -0.00206 35 2PZ -0.02936 0.01758 0.00609 -0.01779 0.00074 36 3S -0.02594 -0.02537 0.02336 -0.01377 0.00048 37 3PX -0.01598 0.00156 -0.00539 0.01333 0.00047 38 3PY -0.03593 0.00025 0.02033 0.00376 -0.00063 39 3PZ -0.01440 0.01314 0.00281 -0.01351 0.00072 40 4XX -0.00210 0.00011 0.00226 0.00095 0.00016 41 4YY 0.00626 -0.00071 -0.00489 -0.00079 -0.00021 42 4ZZ -0.00335 0.00095 0.00132 0.00000 0.00007 43 4XY 0.00284 0.00019 -0.00113 0.00010 0.00014 44 4XZ -0.00014 0.00094 0.00064 -0.00032 -0.00007 45 4YZ 0.00259 -0.00030 -0.00115 0.00018 0.00003 46 4 H 1S 0.05439 -0.00763 -0.02432 -0.00543 0.00012 47 2S 0.05392 -0.00204 -0.03195 -0.00313 -0.00026 48 5 H 1S -0.02036 -0.00704 0.00554 0.01157 0.00103 49 2S -0.01004 0.00205 0.00453 0.00495 0.00160 50 6 H 1S -0.03162 0.00952 0.01027 -0.00798 0.00060 51 2S -0.02357 0.01140 0.00783 0.00166 0.00008 52 7 C 1S 0.01368 -0.00768 -0.00656 0.00411 -0.00180 53 2S -0.02355 0.01464 0.01331 -0.00687 0.00347 54 2PX -0.01811 0.01276 0.01712 -0.00424 0.00387 55 2PY -0.03648 0.01746 0.01294 0.00029 0.00325 56 2PZ 0.00003 -0.01568 -0.00695 -0.00751 -0.00302 57 3S -0.02873 0.03908 0.01948 -0.02363 0.00667 58 3PX -0.00449 0.01017 0.01209 -0.00699 0.00273 59 3PY -0.00934 0.00638 -0.00009 0.00571 0.00103 60 3PZ -0.00165 -0.01805 -0.00821 -0.00598 -0.00239 61 4XX 0.00103 -0.00110 -0.00075 -0.00018 -0.00016 62 4YY 0.00381 -0.00218 -0.00235 -0.00001 -0.00019 63 4ZZ -0.00320 0.00156 0.00182 0.00021 0.00007 64 4XY 0.00346 -0.00300 -0.00366 0.00042 -0.00027 65 4XZ 0.00145 -0.00054 -0.00105 0.00022 -0.00012 66 4YZ 0.00016 0.00010 0.00106 0.00052 -0.00004 67 8 C 1S 0.00365 -0.00394 0.00144 0.00082 -0.00037 68 2S -0.00481 0.00754 -0.00458 0.00002 0.00027 69 2PX -0.02745 0.01715 0.00255 0.00259 0.00154 70 2PY -0.00470 0.00578 -0.01422 0.00373 0.00017 71 2PZ 0.01198 -0.00739 0.00644 -0.00279 0.00056 72 3S -0.02135 0.02724 0.00003 -0.00562 0.00183 73 3PX -0.01160 0.00179 0.00617 0.00021 0.00061 74 3PY 0.01095 -0.01137 -0.00913 0.00382 -0.00090 75 3PZ 0.00907 -0.00863 0.00929 -0.00519 0.00045 76 4XX -0.00070 0.00017 0.00088 -0.00018 0.00020 77 4YY 0.00090 -0.00059 -0.00028 0.00004 -0.00012 78 4ZZ -0.00023 0.00047 -0.00087 0.00033 -0.00006 79 4XY 0.00093 -0.00119 -0.00006 -0.00007 -0.00012 80 4XZ -0.00017 -0.00012 0.00076 -0.00024 0.00002 81 4YZ 0.00156 -0.00063 0.00030 -0.00009 0.00003 82 9 C 1S -0.00313 0.00255 -0.00091 0.00067 0.00024 83 2S 0.00226 -0.00361 0.00428 -0.00251 -0.00018 84 2PX 0.01749 -0.01521 -0.01159 0.00274 -0.00235 85 2PY 0.00943 -0.00436 0.00956 -0.00465 -0.00015 86 2PZ -0.00432 0.00041 -0.00247 0.00306 -0.00060 87 3S 0.02233 -0.03188 -0.00350 0.00178 -0.00212 88 3PX 0.01258 -0.01448 -0.01018 0.00570 -0.00218 89 3PY 0.00757 -0.00737 0.00719 -0.00060 -0.00014 90 3PZ 0.00038 -0.00376 -0.00474 0.00293 -0.00069 91 4XX 0.00001 0.00053 -0.00036 0.00020 0.00001 92 4YY 0.00032 -0.00011 -0.00005 -0.00023 0.00001 93 4ZZ -0.00053 0.00015 0.00011 -0.00015 0.00003 94 4XY -0.00151 0.00099 0.00093 -0.00002 0.00009 95 4XZ 0.00124 -0.00097 -0.00065 -0.00014 -0.00013 96 4YZ 0.00075 -0.00053 0.00046 -0.00022 0.00001 97 10 H 1S -0.01194 0.00745 0.00241 0.00140 0.00065 98 2S -0.01246 0.01071 0.00355 0.00226 0.00073 99 11 H 1S 0.00200 -0.00235 0.00062 -0.00126 0.00015 100 2S -0.00078 0.00086 0.00244 0.00075 0.00025 101 12 H 1S 0.00815 -0.00143 -0.00438 -0.00008 0.00014 102 2S 0.00444 -0.00063 -0.00261 0.00316 -0.00001 103 13 H 1S -0.01394 0.00795 -0.00813 0.00261 -0.00013 104 2S -0.00602 -0.00272 -0.00130 -0.00193 -0.00031 105 14 H 1S 0.02539 -0.01235 -0.01516 -0.00131 -0.00151 106 2S 0.03582 -0.02086 -0.02667 0.00272 -0.00241 107 15 H 1S -0.01763 0.00267 0.00723 -0.00433 0.00004 108 2S -0.01308 0.00615 0.00985 0.00891 -0.00061 109 16 H 1S -0.03711 0.01295 0.01404 0.01565 -0.00125 110 2S -0.03162 0.01686 0.01614 0.02986 -0.00151 111 17 H 1S 0.09625 -0.08965 0.08214 -0.02900 0.00256 112 2S 0.01501 -0.07321 0.06944 -0.02448 0.00174 113 18 H 1S 0.10878 0.01868 -0.00186 0.12515 -0.00641 114 2S 0.02572 0.01691 -0.00067 0.10044 -0.00544 115 19 H 1S 0.10490 0.11148 0.01527 -0.07094 0.00935 116 2S 0.02661 0.08353 0.01304 -0.05218 0.00718 11 12 13 14 15 11 4YY 0.00116 12 4ZZ -0.00068 0.00160 13 4XY -0.00023 0.00019 0.00114 14 4XZ 0.00027 0.00030 -0.00032 0.00086 15 4YZ -0.00001 0.00026 0.00034 0.00017 0.00036 16 2 C 1S -0.00512 0.00165 -0.00307 -0.00088 -0.00224 17 2S 0.00939 -0.00422 0.00593 0.00149 0.00381 18 2PX 0.00717 -0.00346 -0.00380 -0.00048 0.00158 19 2PY 0.00130 -0.00551 0.00939 0.00222 0.00453 20 2PZ 0.00467 -0.00755 0.00212 -0.00395 -0.00710 21 3S 0.00989 -0.00353 0.00556 0.00272 0.00523 22 3PX 0.00275 -0.00193 -0.00099 -0.00128 -0.00008 23 3PY 0.00132 -0.00386 0.00425 0.00075 0.00187 24 3PZ 0.00209 -0.00260 0.00073 -0.00105 -0.00250 25 4XX -0.00038 0.00004 0.00008 -0.00044 -0.00032 26 4YY 0.00029 -0.00054 -0.00040 -0.00001 -0.00023 27 4ZZ -0.00041 0.00077 0.00001 0.00037 0.00040 28 4XY -0.00043 0.00011 0.00061 -0.00028 0.00011 29 4XZ -0.00001 0.00043 -0.00011 0.00033 0.00036 30 4YZ -0.00015 0.00041 0.00019 0.00034 0.00024 31 3 C 1S -0.00156 0.00040 0.00132 0.00002 0.00039 32 2S 0.00281 -0.00115 -0.00273 0.00002 -0.00089 33 2PX -0.00444 0.00125 0.00171 0.00118 0.00101 34 2PY 0.00763 -0.00227 -0.00606 -0.00025 -0.00149 35 2PZ -0.00107 0.00062 0.00052 0.00057 -0.00078 36 3S 0.00374 -0.00337 -0.00512 0.00052 -0.00203 37 3PX -0.00195 0.00127 0.00136 0.00084 0.00087 38 3PY 0.00290 -0.00081 -0.00333 0.00004 -0.00088 39 3PZ -0.00055 0.00005 0.00053 -0.00026 -0.00034 40 4XX 0.00002 -0.00001 -0.00010 -0.00004 -0.00011 41 4YY 0.00011 -0.00013 0.00044 -0.00007 0.00019 42 4ZZ -0.00022 0.00022 -0.00006 0.00015 0.00006 43 4XY -0.00047 0.00016 0.00013 -0.00002 0.00003 44 4XZ -0.00002 0.00017 -0.00002 0.00008 0.00011 45 4YZ -0.00013 -0.00001 0.00015 -0.00005 -0.00009 46 4 H 1S -0.00207 0.00021 0.00275 -0.00030 0.00069 47 2S -0.00233 0.00051 0.00378 -0.00043 0.00115 48 5 H 1S -0.00039 -0.00035 -0.00091 0.00016 -0.00014 49 2S -0.00120 -0.00024 0.00009 -0.00065 -0.00039 50 6 H 1S -0.00071 0.00083 -0.00063 0.00088 -0.00029 51 2S -0.00170 0.00226 -0.00006 0.00132 0.00059 52 7 C 1S 0.00045 0.00020 -0.00126 0.00095 0.00084 53 2S -0.00117 -0.00078 0.00252 -0.00225 -0.00187 54 2PX 0.00043 -0.00212 0.00456 -0.00245 -0.00341 55 2PY -0.00062 -0.00058 0.00270 -0.00213 -0.00119 56 2PZ 0.00068 0.00101 -0.00303 0.00068 0.00166 57 3S -0.00318 -0.00197 0.00339 -0.00566 -0.00347 58 3PX -0.00023 -0.00157 0.00194 -0.00207 -0.00259 59 3PY -0.00063 0.00010 0.00167 -0.00084 -0.00041 60 3PZ 0.00170 -0.00030 -0.00181 0.00102 0.00115 61 4XX 0.00045 -0.00028 -0.00004 -0.00001 -0.00008 62 4YY 0.00003 -0.00008 -0.00011 0.00017 0.00007 63 4ZZ -0.00023 0.00033 -0.00003 0.00001 0.00016 64 4XY 0.00014 -0.00013 0.00022 0.00025 0.00016 65 4XZ -0.00005 0.00001 -0.00018 0.00002 -0.00003 66 4YZ -0.00003 0.00011 -0.00017 -0.00000 -0.00004 67 8 C 1S 0.00027 -0.00014 -0.00010 0.00026 -0.00002 68 2S -0.00019 0.00020 -0.00008 -0.00047 0.00004 69 2PX -0.00084 0.00007 -0.00070 -0.00118 -0.00031 70 2PY -0.00076 0.00044 0.00064 -0.00010 0.00053 71 2PZ 0.00040 -0.00054 0.00004 -0.00024 0.00001 72 3S -0.00095 0.00026 0.00082 -0.00231 -0.00068 73 3PX 0.00016 -0.00037 -0.00130 -0.00018 -0.00046 74 3PY 0.00052 -0.00038 -0.00059 0.00086 0.00017 75 3PZ 0.00081 -0.00090 -0.00092 -0.00007 -0.00041 76 4XX -0.00005 -0.00008 0.00015 -0.00006 -0.00010 77 4YY 0.00009 -0.00002 -0.00010 0.00005 0.00003 78 4ZZ -0.00004 0.00009 -0.00001 -0.00000 0.00007 79 4XY 0.00008 -0.00002 -0.00006 0.00010 0.00000 80 4XZ 0.00001 -0.00001 -0.00003 -0.00004 -0.00004 81 4YZ 0.00002 -0.00004 0.00009 0.00001 -0.00003 82 9 C 1S -0.00030 0.00020 0.00014 -0.00009 0.00013 83 2S 0.00047 -0.00037 -0.00011 0.00000 -0.00030 84 2PX 0.00157 -0.00029 -0.00195 0.00138 0.00097 85 2PY 0.00037 -0.00004 0.00019 0.00018 -0.00049 86 2PZ 0.00012 0.00011 -0.00053 0.00059 0.00040 87 3S 0.00256 -0.00179 -0.00175 0.00187 -0.00045 88 3PX 0.00139 -0.00008 -0.00137 0.00143 0.00078 89 3PY 0.00018 0.00001 -0.00028 0.00056 -0.00028 90 3PZ 0.00039 -0.00013 -0.00026 0.00064 0.00029 91 4XX -0.00005 0.00001 -0.00004 -0.00001 0.00002 92 4YY 0.00001 -0.00002 0.00004 -0.00001 -0.00002 93 4ZZ -0.00001 0.00000 -0.00000 -0.00004 0.00001 94 4XY -0.00002 0.00000 -0.00002 -0.00008 -0.00006 95 4XZ 0.00008 -0.00002 -0.00012 0.00006 0.00006 96 4YZ 0.00005 -0.00003 -0.00001 -0.00001 -0.00002 97 10 H 1S -0.00055 0.00012 0.00040 -0.00037 -0.00022 98 2S -0.00088 0.00060 0.00041 -0.00047 -0.00011 99 11 H 1S 0.00017 -0.00019 0.00004 -0.00023 -0.00010 100 2S -0.00029 0.00038 0.00018 -0.00007 0.00016 101 12 H 1S -0.00004 0.00002 0.00048 -0.00008 0.00028 102 2S -0.00035 0.00047 0.00062 0.00025 0.00038 103 13 H 1S -0.00042 0.00047 -0.00048 0.00004 0.00030 104 2S 0.00028 -0.00008 -0.00115 0.00056 0.00037 105 14 H 1S 0.00009 -0.00016 -0.00060 0.00113 0.00067 106 2S 0.00042 -0.00026 0.00016 0.00184 0.00125 107 15 H 1S -0.00075 0.00113 -0.00057 -0.00050 0.00047 108 2S -0.00150 0.00290 -0.00074 0.00069 0.00115 109 16 H 1S -0.00123 0.00544 0.00111 0.00376 0.00580 110 2S -0.00371 0.00734 -0.00008 0.00363 0.00441 111 17 H 1S 0.00468 -0.00656 -0.01336 0.00391 -0.00498 112 2S 0.00507 -0.00595 -0.01116 0.00330 -0.00398 113 18 H 1S -0.00801 0.01540 0.00037 0.00540 0.00188 114 2S -0.00612 0.01264 0.00073 0.00488 0.00237 115 19 H 1S -0.00722 -0.00089 0.00306 -0.01180 -0.00233 116 2S -0.00506 -0.00102 0.00278 -0.00879 -0.00182 16 17 18 19 20 16 2 C 1S 2.05144 17 2S -0.05540 0.31433 18 2PX -0.00983 0.02058 0.35091 19 2PY -0.00195 0.00336 -0.01218 0.40910 20 2PZ 0.00770 -0.00306 0.03345 0.00649 0.40116 21 3S -0.19248 0.28742 0.06047 0.01591 -0.04972 22 3PX -0.00008 0.00505 0.13226 -0.01366 0.04824 23 3PY -0.00085 0.00163 -0.01169 0.18664 0.00657 24 3PZ 0.00018 -0.00336 0.02927 0.00564 0.15627 25 4XX -0.01400 -0.00717 -0.00840 -0.00560 0.00880 26 4YY -0.01448 -0.00601 0.01232 0.00634 0.00927 27 4ZZ -0.01707 -0.00114 -0.00736 -0.00152 -0.02112 28 4XY 0.00004 -0.00014 -0.00741 0.01117 -0.00003 29 4XZ -0.00118 0.00220 0.00777 0.00020 -0.01322 30 4YZ -0.00021 0.00035 0.00001 0.00735 -0.00266 31 3 C 1S 0.01059 -0.01881 -0.04134 0.04547 -0.01575 32 2S -0.01962 0.03211 0.08230 -0.09121 0.03178 33 2PX 0.04449 -0.09322 -0.12884 0.16019 -0.05389 34 2PY -0.04708 0.09772 0.15258 -0.16096 0.05336 35 2PZ 0.01157 -0.02753 -0.04835 0.04786 -0.00661 36 3S 0.00724 0.00193 0.08062 -0.08464 0.03994 37 3PX 0.00908 -0.02624 -0.06379 0.06831 -0.02769 38 3PY -0.00960 0.02746 0.06112 -0.07268 0.01738 39 3PZ 0.00260 -0.00866 -0.02251 0.01880 -0.00623 40 4XX -0.00139 0.00204 -0.00538 -0.00526 0.00198 41 4YY -0.00249 0.00432 0.00577 0.00682 0.00275 42 4ZZ 0.00171 -0.00427 -0.00553 0.00412 -0.00740 43 4XY 0.00485 -0.00940 -0.00547 0.00752 -0.00302 44 4XZ -0.00155 0.00261 0.00124 -0.00311 -0.00646 45 4YZ 0.00171 -0.00289 -0.00251 0.00254 0.00551 46 4 H 1S 0.00805 -0.01894 -0.01229 0.03690 0.00188 47 2S 0.00852 -0.01772 -0.01812 0.06516 0.00030 48 5 H 1S 0.00940 -0.02160 -0.02197 0.01479 0.00171 49 2S 0.01113 -0.02344 -0.04395 0.02070 0.00706 50 6 H 1S 0.00661 -0.02037 -0.02427 0.01706 -0.02521 51 2S 0.00761 -0.02055 -0.03760 0.02675 -0.05587 52 7 C 1S 0.00977 -0.01905 0.06348 0.01107 -0.03578 53 2S -0.01864 0.03129 -0.13024 -0.02292 0.07656 54 2PX -0.04460 0.09280 -0.18686 -0.04542 0.14043 55 2PY -0.01261 0.02524 -0.05909 -0.00071 0.03616 56 2PZ 0.02819 -0.06232 0.15459 0.02770 -0.07842 57 3S 0.01420 -0.00544 -0.16920 -0.02810 0.11636 58 3PX -0.00664 0.02649 -0.09455 -0.02804 0.09257 59 3PY -0.00190 0.00589 -0.02576 0.00682 0.02551 60 3PZ 0.00479 -0.01921 0.10124 0.02213 -0.03986 61 4XX -0.00376 0.00652 0.00810 -0.00343 0.00827 62 4YY 0.00155 -0.00374 0.00356 0.00550 0.00035 63 4ZZ -0.00023 -0.00120 -0.00144 -0.00104 -0.01184 64 4XY -0.00100 0.00187 -0.00106 0.01116 0.00117 65 4XZ 0.00408 -0.00724 0.00758 0.00250 0.00182 66 4YZ 0.00087 -0.00148 0.00223 -0.00433 -0.00033 67 8 C 1S -0.00208 0.00366 -0.00731 0.00424 -0.00311 68 2S 0.00416 -0.00846 0.02349 -0.00758 0.00782 69 2PX 0.00825 -0.01993 0.02834 -0.02214 0.00583 70 2PY 0.00167 -0.00491 -0.00107 0.00563 -0.00471 71 2PZ -0.00443 0.01035 -0.01310 -0.00372 -0.00483 72 3S 0.00485 -0.00719 0.01223 -0.03710 0.02481 73 3PX 0.00514 -0.01086 0.02297 -0.01739 0.00396 74 3PY 0.00235 -0.00640 0.01648 0.01450 0.00935 75 3PZ -0.00418 0.00693 0.00105 -0.01380 0.00058 76 4XX -0.00120 0.00202 -0.00859 0.00068 0.00313 77 4YY 0.00022 -0.00053 0.00464 -0.00023 0.00011 78 4ZZ 0.00029 -0.00105 0.00351 -0.00029 -0.00194 79 4XY -0.00006 0.00038 0.00101 0.00090 -0.00054 80 4XZ 0.00013 -0.00040 0.00046 -0.00064 0.00049 81 4YZ -0.00078 0.00183 -0.00450 0.00044 0.00116 82 9 C 1S 0.00021 -0.00136 -0.00419 -0.00098 -0.00376 83 2S -0.00122 0.00445 0.00429 -0.00181 0.00819 84 2PX 0.00878 -0.01596 0.08889 0.01332 -0.01368 85 2PY -0.00387 0.01001 -0.02702 -0.00030 0.00638 86 2PZ -0.00168 -0.00076 0.01554 -0.00040 -0.00588 87 3S -0.00105 0.00332 0.04061 0.02039 0.03326 88 3PX 0.00254 -0.00567 0.06540 0.01031 -0.00787 89 3PY -0.00275 0.00486 -0.02248 0.00141 -0.00238 90 3PZ -0.00001 0.00189 0.01271 0.00707 0.00105 91 4XX 0.00022 -0.00113 0.00073 -0.00025 0.00029 92 4YY -0.00035 0.00069 -0.00145 0.00015 0.00089 93 4ZZ -0.00000 -0.00003 0.00097 -0.00045 -0.00106 94 4XY -0.00003 0.00000 0.00042 -0.00222 0.00100 95 4XZ 0.00079 -0.00149 0.00513 0.00131 -0.00136 96 4YZ -0.00011 0.00042 0.00024 -0.00033 -0.00004 97 10 H 1S -0.00311 0.00358 -0.01691 -0.00820 0.00563 98 2S -0.00209 0.00097 -0.01801 -0.01243 -0.00328 99 11 H 1S 0.00130 -0.00005 0.00527 -0.00009 0.00064 100 2S -0.00040 0.00238 -0.00714 -0.00279 -0.01366 101 12 H 1S -0.00183 0.00517 -0.00752 0.00213 -0.00189 102 2S -0.00208 0.00576 -0.01931 0.00594 -0.00953 103 13 H 1S 0.00596 -0.01461 0.03019 -0.00281 -0.00580 104 2S 0.00224 -0.00717 0.02655 0.00063 -0.02261 105 14 H 1S 0.00611 -0.01435 0.00791 0.02418 -0.00003 106 2S 0.00680 -0.01509 0.02706 0.05741 -0.00543 107 15 H 1S 0.00688 -0.02069 0.02211 -0.00061 -0.03875 108 2S 0.00544 -0.01515 0.01188 -0.01024 -0.07344 109 16 H 1S -0.05441 0.10078 -0.05894 -0.01142 -0.26420 110 2S -0.00574 0.01513 -0.04984 -0.00993 -0.22308 111 17 H 1S 0.00752 -0.01792 -0.00000 -0.03958 0.00146 112 2S 0.00835 -0.01747 0.00994 -0.07000 0.00133 113 18 H 1S 0.00686 -0.02068 -0.01529 -0.02330 -0.02532 114 2S 0.00795 -0.02112 -0.02464 -0.03657 -0.05538 115 19 H 1S 0.00965 -0.02198 -0.01411 -0.02167 0.00137 116 2S 0.01165 -0.02424 -0.03256 -0.03569 0.00667 21 22 23 24 25 21 3S 0.30144 22 3PX 0.01289 0.05768 23 3PY 0.00503 -0.00876 0.09163 24 3PZ -0.01677 0.02437 0.00373 0.06295 25 4XX -0.00901 -0.00123 -0.00170 0.00286 0.00137 26 4YY -0.00517 0.00482 0.00232 0.00402 -0.00027 27 4ZZ 0.00309 -0.00494 -0.00098 -0.00822 -0.00032 28 4XY -0.00116 -0.00235 0.00488 -0.00033 0.00006 29 4XZ 0.00498 0.00106 0.00003 -0.00427 -0.00068 30 4YZ 0.00101 -0.00030 0.00222 -0.00083 -0.00018 31 3 C 1S 0.00287 -0.00899 0.00988 -0.00553 -0.00136 32 2S 0.00322 0.02378 -0.02817 0.01082 0.00179 33 2PX -0.10417 -0.04782 0.08826 -0.02840 0.01050 34 2PY 0.11109 0.07232 -0.06604 0.02827 0.00356 35 2PZ -0.01314 -0.03637 0.04281 0.00705 -0.00261 36 3S -0.02667 0.02194 -0.02094 0.01453 0.00222 37 3PX -0.03129 -0.02286 0.03686 -0.01456 0.00497 38 3PY 0.03347 0.02885 -0.02875 0.01002 0.00208 39 3PZ -0.00230 -0.01704 0.01866 0.00187 -0.00136 40 4XX 0.00011 -0.00090 -0.00233 0.00004 0.00059 41 4YY 0.00451 0.00215 0.00182 0.00121 -0.00061 42 4ZZ -0.00308 -0.00361 0.00328 -0.00254 0.00001 43 4XY -0.01009 -0.00250 0.00335 -0.00158 0.00015 44 4XZ 0.00413 -0.00078 -0.00156 -0.00201 -0.00060 45 4YZ -0.00390 -0.00075 0.00090 0.00203 0.00002 46 4 H 1S -0.03634 -0.01240 0.01001 -0.00353 -0.00364 47 2S -0.02552 -0.01107 0.02081 -0.00246 -0.00357 48 5 H 1S -0.04461 -0.00150 0.01444 -0.00711 0.00834 49 2S -0.03978 -0.00845 0.01323 -0.00405 0.00676 50 6 H 1S -0.02023 -0.02551 0.02747 -0.00533 -0.00010 51 2S -0.01077 -0.02860 0.02410 -0.01753 -0.00117 52 7 C 1S 0.01096 0.00686 0.00000 -0.00926 -0.00485 53 2S -0.00816 -0.02653 -0.00356 0.02169 0.00901 54 2PX 0.04898 -0.06307 -0.01734 0.03715 0.00454 55 2PY 0.02989 -0.02498 -0.01050 0.01247 0.00369 56 2PZ -0.00330 0.04228 0.00047 -0.02830 -0.00930 57 3S -0.06215 -0.02827 -0.00287 0.03203 0.01485 58 3PX -0.00049 -0.02894 -0.01046 0.02723 0.00342 59 3PY 0.00561 -0.00897 -0.00353 0.00894 0.00193 60 3PZ 0.01823 0.02654 0.00439 -0.01263 -0.00651 61 4XX 0.00616 0.00398 -0.00179 0.00424 0.00002 62 4YY -0.00453 0.00163 0.00319 0.00034 -0.00006 63 4ZZ 0.00135 -0.00201 -0.00102 -0.00506 -0.00036 64 4XY 0.00124 -0.00033 0.00561 0.00044 -0.00018 65 4XZ -0.00686 0.00344 0.00143 0.00154 0.00009 66 4YZ -0.00131 0.00124 -0.00237 -0.00012 -0.00003 67 8 C 1S 0.00398 -0.00537 0.00246 -0.00401 -0.00072 68 2S -0.00984 0.01003 -0.00203 0.00536 0.00102 69 2PX -0.02671 0.01265 -0.00320 0.00702 0.00524 70 2PY -0.00569 -0.01067 0.00474 -0.00932 -0.00092 71 2PZ 0.01990 0.00492 -0.02239 -0.00053 0.00092 72 3S -0.00834 0.00309 -0.01587 0.00899 0.00167 73 3PX -0.01050 0.00707 -0.00470 0.00469 0.00171 74 3PY -0.00875 0.00544 0.00818 0.00282 -0.00042 75 3PZ 0.00877 0.00633 -0.01706 0.00085 0.00007 76 4XX 0.00075 -0.00302 0.00045 0.00071 0.00031 77 4YY -0.00038 0.00246 -0.00007 0.00081 0.00002 78 4ZZ -0.00035 0.00078 -0.00030 -0.00096 -0.00019 79 4XY 0.00159 -0.00074 0.00061 -0.00041 -0.00044 80 4XZ -0.00023 0.00067 -0.00072 0.00025 0.00002 81 4YZ 0.00027 -0.00082 -0.00061 0.00006 -0.00002 82 9 C 1S -0.00144 -0.00150 0.00048 -0.00212 0.00002 83 2S 0.00765 0.00275 -0.00281 0.00773 -0.00055 84 2PX -0.02761 0.04852 0.00774 0.00482 0.00019 85 2PY 0.00871 -0.00681 0.00001 0.00125 -0.00165 86 2PZ 0.03742 -0.00816 0.00276 0.00462 0.00023 87 3S 0.00624 0.01716 0.00861 0.01981 -0.00186 88 3PX -0.00698 0.03012 0.00480 0.00349 -0.00111 89 3PY 0.00400 -0.00886 0.00044 -0.00296 -0.00126 90 3PZ 0.01873 -0.00245 0.00586 0.00416 -0.00018 91 4XX -0.00213 0.00106 0.00056 0.00053 0.00038 92 4YY 0.00060 -0.00083 0.00007 -0.00004 -0.00013 93 4ZZ 0.00051 0.00006 -0.00072 -0.00056 -0.00009 94 4XY 0.00087 -0.00013 -0.00099 0.00076 0.00015 95 4XZ -0.00138 0.00272 0.00047 -0.00006 -0.00003 96 4YZ -0.00095 0.00129 -0.00109 -0.00003 0.00000 97 10 H 1S 0.02287 -0.01807 -0.00230 0.00340 0.00059 98 2S 0.01158 -0.01509 -0.00383 -0.00195 0.00062 99 11 H 1S -0.01688 0.00942 -0.00421 -0.00096 -0.00016 100 2S -0.00587 0.00007 -0.00540 -0.00738 -0.00041 101 12 H 1S 0.00603 -0.00014 -0.00827 -0.00280 -0.00028 102 2S 0.00397 -0.00588 -0.00261 -0.00576 -0.00016 103 13 H 1S -0.01524 0.00167 0.01099 -0.00270 -0.00017 104 2S -0.00142 0.00074 0.00726 -0.00895 -0.00154 105 14 H 1S -0.03004 0.01218 0.02006 0.00034 0.00058 106 2S -0.01909 0.01042 0.02958 -0.00099 -0.00243 107 15 H 1S 0.00023 0.00460 -0.00585 -0.01808 -0.00210 108 2S 0.00450 -0.00502 -0.00973 -0.02970 -0.00313 109 16 H 1S 0.12228 -0.04767 -0.00707 -0.10449 -0.00705 110 2S 0.03997 -0.04129 -0.00649 -0.08603 -0.00511 111 17 H 1S -0.03155 -0.00690 -0.01885 -0.00277 -0.00218 112 2S -0.02153 -0.00059 -0.02773 -0.00114 -0.00095 113 18 H 1S -0.02487 -0.01158 -0.03130 -0.00505 -0.00081 114 2S -0.01467 -0.01662 -0.02889 -0.01716 -0.00078 115 19 H 1S -0.04740 0.00350 -0.01267 -0.00781 0.00520 116 2S -0.04169 -0.00364 -0.01475 -0.00456 0.00551 26 27 28 29 30 26 4YY 0.00167 27 4ZZ -0.00078 0.00170 28 4XY -0.00009 0.00009 0.00105 29 4XZ -0.00009 0.00066 -0.00016 0.00104 30 4YZ 0.00002 0.00013 0.00010 0.00010 0.00057 31 3 C 1S -0.00276 0.00197 0.00521 -0.00122 0.00173 32 2S 0.00429 -0.00418 -0.00972 0.00219 -0.00306 33 2PX -0.00810 0.00374 0.00442 -0.00241 0.00386 34 2PY -0.00666 -0.00313 -0.00705 0.00293 -0.00351 35 2PZ -0.00358 0.00663 0.00350 0.00762 -0.00664 36 3S 0.00576 -0.00539 -0.01086 0.00179 -0.00374 37 3PX -0.00500 0.00221 0.00216 -0.00114 0.00226 38 3PY -0.00312 -0.00109 -0.00330 0.00140 -0.00162 39 3PZ -0.00171 0.00318 0.00187 0.00373 -0.00352 40 4XX -0.00043 -0.00014 -0.00004 -0.00047 0.00007 41 4YY 0.00075 -0.00038 0.00018 -0.00008 0.00028 42 4ZZ -0.00051 0.00077 0.00015 0.00054 -0.00023 43 4XY 0.00031 0.00007 0.00021 -0.00017 0.00022 44 4XZ -0.00001 0.00048 -0.00001 0.00054 -0.00019 45 4YZ 0.00036 -0.00028 0.00012 -0.00026 0.00004 46 4 H 1S 0.00863 -0.00235 -0.00046 -0.00172 0.00163 47 2S 0.00650 -0.00146 0.00220 -0.00172 0.00238 48 5 H 1S -0.00272 -0.00232 -0.00268 -0.00350 0.00241 49 2S -0.00299 -0.00144 0.00026 -0.00392 0.00185 50 6 H 1S -0.00250 0.00470 -0.00069 0.00603 -0.00458 51 2S -0.00389 0.00651 0.00128 0.00553 -0.00261 52 7 C 1S 0.00233 -0.00005 -0.00204 0.00524 0.00110 53 2S -0.00560 -0.00091 0.00379 -0.01031 -0.00212 54 2PX -0.00660 -0.00192 0.00402 -0.01013 -0.00283 55 2PY -0.00561 -0.00004 -0.00752 -0.00327 0.00273 56 2PZ 0.00380 0.00832 -0.00390 0.00198 0.00039 57 3S -0.00699 -0.00369 0.00581 -0.01471 -0.00290 58 3PX -0.00237 -0.00257 0.00192 -0.00573 -0.00183 59 3PY -0.00175 -0.00087 -0.00301 -0.00206 0.00191 60 3PZ 0.00294 0.00410 -0.00273 0.00183 0.00022 61 4XX 0.00036 -0.00079 -0.00044 0.00020 -0.00000 62 4YY 0.00058 -0.00033 0.00046 0.00014 -0.00001 63 4ZZ -0.00052 0.00109 -0.00022 0.00012 0.00006 64 4XY 0.00022 -0.00009 0.00061 -0.00004 0.00015 65 4XZ 0.00048 -0.00034 -0.00013 0.00019 0.00007 66 4YZ 0.00007 0.00006 -0.00003 -0.00001 -0.00009 67 8 C 1S -0.00043 0.00044 0.00068 -0.00013 -0.00001 68 2S 0.00090 -0.00146 -0.00114 0.00057 0.00003 69 2PX -0.00090 -0.00362 -0.00543 0.00038 0.00107 70 2PY 0.00003 0.00033 0.00197 0.00004 -0.00072 71 2PZ -0.00023 -0.00030 -0.00061 -0.00032 0.00066 72 3S -0.00048 -0.00157 -0.00227 -0.00020 -0.00101 73 3PX 0.00026 -0.00188 -0.00358 0.00071 0.00034 74 3PY 0.00185 -0.00134 0.00125 0.00010 0.00004 75 3PZ 0.00061 -0.00048 -0.00104 -0.00001 -0.00007 76 4XX -0.00032 -0.00002 0.00010 -0.00039 0.00000 77 4YY 0.00023 -0.00019 -0.00007 0.00018 0.00002 78 4ZZ 0.00007 0.00013 0.00000 0.00011 -0.00002 79 4XY 0.00012 0.00021 0.00012 0.00006 -0.00005 80 4XZ -0.00004 0.00009 -0.00014 -0.00013 0.00002 81 4YZ -0.00004 0.00004 0.00024 -0.00008 -0.00002 82 9 C 1S -0.00049 0.00004 0.00016 -0.00024 -0.00012 83 2S 0.00055 0.00014 -0.00062 0.00013 0.00014 84 2PX 0.00436 -0.00313 -0.00140 0.00384 0.00094 85 2PY -0.00033 0.00194 0.00155 -0.00112 -0.00057 86 2PZ 0.00036 -0.00176 -0.00041 0.00110 0.00012 87 3S 0.00390 -0.00244 -0.00027 0.00086 0.00041 88 3PX 0.00312 -0.00180 -0.00088 0.00302 0.00065 89 3PY -0.00023 0.00158 0.00106 -0.00073 -0.00027 90 3PZ 0.00066 -0.00136 -0.00010 0.00084 0.00022 91 4XX 0.00006 -0.00032 0.00003 0.00004 0.00001 92 4YY 0.00000 0.00008 0.00011 -0.00009 -0.00005 93 4ZZ -0.00003 0.00012 -0.00013 0.00001 0.00002 94 4XY -0.00011 -0.00009 -0.00035 -0.00000 0.00005 95 4XZ 0.00025 -0.00009 -0.00002 0.00014 0.00003 96 4YZ 0.00003 0.00004 -0.00009 0.00001 0.00004 97 10 H 1S -0.00126 -0.00027 -0.00053 -0.00056 -0.00008 98 2S -0.00165 0.00050 -0.00042 -0.00041 -0.00015 99 11 H 1S 0.00026 0.00062 -0.00065 0.00003 0.00024 100 2S -0.00065 0.00150 -0.00035 0.00015 0.00022 101 12 H 1S 0.00031 0.00004 0.00130 0.00010 -0.00014 102 2S -0.00060 0.00082 0.00144 0.00017 0.00008 103 13 H 1S 0.00060 -0.00048 -0.00079 0.00104 -0.00036 104 2S 0.00070 0.00085 -0.00069 0.00132 -0.00037 105 14 H 1S 0.00320 -0.00146 0.00636 -0.00051 -0.00149 106 2S 0.00485 -0.00146 0.00456 0.00117 0.00032 107 15 H 1S -0.00173 0.00640 -0.00152 -0.00242 -0.00026 108 2S -0.00238 0.00709 -0.00153 0.00138 0.00041 109 16 H 1S -0.01013 0.01563 0.00068 0.00901 0.00178 110 2S -0.00816 0.01443 0.00063 0.00822 0.00164 111 17 H 1S 0.00710 -0.00215 -0.00466 -0.00113 -0.00185 112 2S 0.00397 -0.00152 -0.00596 -0.00080 -0.00268 113 18 H 1S -0.00188 0.00478 0.00156 0.00411 0.00646 114 2S -0.00427 0.00654 0.00018 0.00426 0.00444 115 19 H 1S 0.00041 -0.00236 0.00632 -0.00237 -0.00354 116 2S -0.00178 -0.00147 0.00371 -0.00296 -0.00320 31 32 33 34 35 31 3 C 1S 2.05113 32 2S -0.05294 0.29820 33 2PX -0.00501 0.00795 0.39486 34 2PY 0.00364 -0.00333 0.02025 0.38832 35 2PZ -0.00090 -0.00113 -0.00759 0.00500 0.41046 36 3S -0.18401 0.28761 0.01648 -0.00487 0.01356 37 3PX 0.00262 -0.00239 0.18778 0.02463 -0.01689 38 3PY -0.00011 -0.00138 0.02175 0.17030 0.00774 39 3PZ -0.00130 0.00117 -0.01167 -0.00034 0.19767 40 4XX -0.01770 -0.00174 0.00855 0.00709 -0.01140 41 4YY -0.01735 -0.00252 -0.01341 -0.01191 -0.00861 42 4ZZ -0.01869 0.00015 0.00941 0.00078 0.02112 43 4XY -0.00155 0.00324 0.00729 -0.01538 -0.00353 44 4XZ 0.00057 -0.00132 -0.01251 -0.00346 0.01112 45 4YZ -0.00047 0.00101 -0.00345 -0.00912 -0.00031 46 4 H 1S -0.05358 0.10170 -0.09487 -0.23743 -0.07415 47 2S -0.00670 0.02218 -0.07740 -0.19648 -0.06170 48 5 H 1S -0.05442 0.10535 0.22383 0.05078 -0.13508 49 2S -0.00856 0.02708 0.16647 0.03428 -0.10012 50 6 H 1S -0.05375 0.10133 0.05382 -0.00039 0.26009 51 2S -0.00620 0.02113 0.04397 0.00022 0.20966 52 7 C 1S -0.00418 0.00825 -0.01852 0.00389 0.00547 53 2S 0.00798 -0.01756 0.03842 -0.01007 -0.01004 54 2PX 0.00780 -0.01742 0.02136 -0.01002 -0.00714 55 2PY -0.00482 0.01165 -0.00992 -0.01413 -0.00596 56 2PZ -0.00345 0.00907 -0.03074 0.00640 -0.00576 57 3S 0.01569 -0.02917 0.10692 0.00167 -0.05055 58 3PX 0.00419 -0.00493 0.01343 -0.00778 -0.00292 59 3PY -0.00352 0.00534 -0.00290 -0.01960 -0.02402 60 3PZ -0.00195 0.00651 -0.03687 0.00692 0.00299 61 4XX -0.00196 0.00384 -0.00969 0.00659 0.00016 62 4YY 0.00034 -0.00095 0.00256 -0.00222 -0.00027 63 4ZZ 0.00032 -0.00089 0.00196 -0.00172 0.00061 64 4XY 0.00140 -0.00296 0.00672 -0.00272 -0.00028 65 4XZ -0.00039 0.00072 -0.00028 0.00031 0.00115 66 4YZ -0.00023 0.00055 -0.00200 0.00183 -0.00114 67 8 C 1S 0.00125 -0.00334 0.00633 -0.00300 0.00026 68 2S -0.00339 0.00611 -0.01467 0.00864 -0.00308 69 2PX -0.00962 0.01922 -0.03271 0.01793 -0.00230 70 2PY 0.00353 -0.00807 0.01277 -0.00188 -0.00082 71 2PZ -0.00144 0.00396 -0.00275 -0.00030 0.00544 72 3S -0.00436 0.01422 -0.03657 0.00920 0.00963 73 3PX -0.00636 0.01438 -0.02715 0.01266 0.00435 74 3PY 0.00098 -0.00441 0.00962 0.00527 -0.01023 75 3PZ -0.00288 0.00635 -0.01556 0.00557 0.00341 76 4XX 0.00046 -0.00106 0.00327 -0.00198 -0.00022 77 4YY -0.00047 0.00084 -0.00221 0.00176 0.00017 78 4ZZ -0.00014 -0.00001 -0.00093 0.00070 -0.00028 79 4XY 0.00023 -0.00058 0.00041 -0.00040 -0.00044 80 4XZ -0.00018 0.00047 -0.00058 0.00011 -0.00068 81 4YZ 0.00043 -0.00087 0.00213 -0.00111 0.00028 82 9 C 1S 0.00046 -0.00110 0.00258 -0.00159 -0.00025 83 2S -0.00135 0.00313 -0.00777 0.00103 -0.00094 84 2PX -0.00606 0.01253 -0.03367 0.02347 0.00723 85 2PY 0.00321 -0.00605 0.01337 -0.01085 -0.00273 86 2PZ -0.00212 0.00344 -0.01123 0.00674 0.00437 87 3S -0.00177 0.00280 -0.00875 0.01857 -0.00214 88 3PX -0.00365 0.00681 -0.02611 0.02018 0.00832 89 3PY 0.00206 -0.00495 0.01240 -0.01055 -0.00274 90 3PZ -0.00085 0.00168 -0.00577 0.00360 0.00244 91 4XX -0.00022 0.00045 -0.00020 0.00061 0.00022 92 4YY 0.00020 -0.00042 0.00043 -0.00095 -0.00042 93 4ZZ -0.00017 0.00037 -0.00103 -0.00005 -0.00014 94 4XY -0.00060 0.00118 -0.00238 0.00086 -0.00011 95 4XZ -0.00023 0.00053 -0.00107 0.00088 0.00009 96 4YZ -0.00016 0.00038 -0.00068 0.00016 0.00021 97 10 H 1S -0.00045 0.00043 -0.00068 -0.00120 -0.00022 98 2S -0.00006 -0.00055 0.00105 -0.00141 0.00068 99 11 H 1S -0.00055 0.00184 -0.00351 0.00074 -0.00029 100 2S 0.00012 0.00005 -0.00028 -0.00584 0.00145 101 12 H 1S 0.00156 -0.00314 0.00607 -0.00171 0.00370 102 2S 0.00296 -0.00569 0.01581 -0.00553 0.00588 103 13 H 1S -0.00170 0.00231 -0.01012 0.00809 -0.00181 104 2S -0.00107 0.00157 -0.00939 0.00507 0.00356 105 14 H 1S 0.00608 -0.01407 0.02579 -0.00831 -0.00120 106 2S 0.00255 -0.00735 0.00935 -0.04113 -0.00804 107 15 H 1S 0.00197 -0.00283 0.00169 -0.00476 -0.00583 108 2S 0.00006 -0.00093 0.00092 -0.00676 0.01282 109 16 H 1S 0.00808 -0.01878 0.01607 -0.01241 0.02569 110 2S 0.00990 -0.02061 0.03435 -0.02492 0.05846 111 17 H 1S -0.00891 0.01771 -0.01424 0.03140 -0.00350 112 2S -0.01110 0.02377 -0.01727 0.05737 -0.00148 113 18 H 1S 0.00459 -0.00836 0.00812 -0.01381 -0.00512 114 2S 0.00225 -0.00502 0.01223 -0.00901 0.01219 115 19 H 1S 0.00422 -0.00861 -0.00144 -0.01608 0.00729 116 2S 0.00115 -0.00347 0.01273 -0.00780 -0.00173 36 37 38 39 40 36 3S 0.30015 37 3PX -0.00283 0.09223 38 3PY 0.00125 0.01585 0.07625 39 3PZ 0.00704 -0.01194 0.00201 0.09599 40 4XX -0.00097 0.00494 0.00323 -0.00564 0.00101 41 4YY -0.00231 -0.00647 -0.00611 -0.00382 -0.00024 42 4ZZ 0.00230 0.00379 0.00110 0.00998 -0.00024 43 4XY 0.00367 0.00265 -0.00635 -0.00176 -0.00010 44 4XZ -0.00144 -0.00627 -0.00170 0.00568 -0.00066 45 4YZ 0.00113 -0.00206 -0.00412 -0.00011 -0.00019 46 4 H 1S 0.09649 -0.05412 -0.10844 -0.03182 -0.00476 47 2S 0.01619 -0.04264 -0.09050 -0.02683 -0.00408 48 5 H 1S 0.10408 0.11029 0.02766 -0.06908 0.00928 49 2S 0.02560 0.08314 0.01885 -0.05107 0.00743 50 6 H 1S 0.11005 0.01508 0.00564 0.12485 -0.00649 51 2S 0.02613 0.01466 0.00497 0.10020 -0.00519 52 7 C 1S 0.01384 -0.00972 0.00286 0.00347 -0.00228 53 2S -0.02550 0.01974 -0.00612 -0.00572 0.00441 54 2PX -0.03452 0.02252 -0.01036 -0.00244 0.00723 55 2PY 0.02005 -0.00442 -0.00578 -0.00479 -0.00088 56 2PZ -0.00149 -0.01785 0.00017 -0.00549 -0.00465 57 3S -0.03642 0.05248 0.00105 -0.02512 0.00824 58 3PX -0.01062 0.01102 -0.00561 -0.00075 0.00372 59 3PY 0.00779 -0.00086 -0.00880 -0.01251 -0.00007 60 3PZ 0.00269 -0.01961 0.00084 -0.00016 -0.00341 61 4XX 0.00425 -0.00457 0.00245 0.00026 -0.00019 62 4YY -0.00025 0.00078 -0.00074 -0.00013 -0.00004 63 4ZZ -0.00185 0.00111 -0.00069 0.00015 -0.00008 64 4XY -0.00334 0.00332 -0.00134 -0.00032 0.00010 65 4XZ 0.00214 -0.00096 0.00052 0.00036 -0.00028 66 4YZ -0.00003 -0.00084 0.00071 -0.00047 0.00004 67 8 C 1S -0.00147 0.00295 -0.00072 0.00028 0.00025 68 2S 0.00966 -0.00936 0.00455 -0.00081 -0.00070 69 2PX 0.04606 -0.02384 0.01544 -0.00394 -0.00241 70 2PY -0.00592 0.00754 0.00183 -0.00005 0.00076 71 2PZ -0.00817 0.00202 -0.00498 0.00752 -0.00046 72 3S 0.01744 -0.01928 0.00489 0.00625 -0.00100 73 3PX 0.02984 -0.01754 0.00939 0.00053 -0.00160 74 3PY -0.00168 0.00445 0.00328 -0.00539 0.00050 75 3PZ 0.00187 -0.00610 -0.00009 0.00440 -0.00038 76 4XX -0.00103 0.00177 -0.00086 -0.00021 0.00022 77 4YY 0.00102 -0.00129 0.00071 0.00010 -0.00013 78 4ZZ -0.00020 -0.00039 0.00037 -0.00011 -0.00006 79 4XY -0.00117 0.00046 -0.00035 -0.00030 0.00008 80 4XZ 0.00011 -0.00028 -0.00011 -0.00038 -0.00002 81 4YZ -0.00219 0.00153 -0.00087 0.00043 0.00017 82 9 C 1S -0.00016 0.00135 -0.00041 -0.00027 0.00016 83 2S -0.00049 -0.00327 -0.00150 -0.00068 -0.00017 84 2PX 0.02155 -0.02207 0.01149 0.00371 -0.00310 85 2PY -0.01953 0.00921 -0.00931 -0.00054 0.00150 86 2PZ 0.00986 -0.00760 0.00369 0.00172 -0.00096 87 3S 0.00499 -0.00450 0.00657 -0.00253 -0.00036 88 3PX 0.01194 -0.01522 0.00933 0.00393 -0.00212 89 3PY -0.01134 0.00778 -0.00651 -0.00128 0.00108 90 3PZ 0.00647 -0.00408 0.00222 0.00060 -0.00059 91 4XX 0.00154 -0.00057 0.00060 0.00008 -0.00006 92 4YY -0.00100 0.00041 -0.00058 -0.00015 0.00009 93 4ZZ 0.00027 -0.00042 -0.00003 -0.00005 -0.00006 94 4XY 0.00187 -0.00133 0.00048 -0.00015 -0.00009 95 4XZ 0.00062 -0.00082 0.00035 0.00010 -0.00016 96 4YZ -0.00028 -0.00018 -0.00018 0.00030 -0.00004 97 10 H 1S 0.00398 -0.00016 0.00049 -0.00100 0.00023 98 2S 0.00191 0.00074 0.00069 -0.00034 0.00031 99 11 H 1S -0.00023 -0.00097 -0.00000 0.00014 -0.00022 100 2S -0.00318 0.00102 -0.00292 0.00131 -0.00010 101 12 H 1S -0.01208 0.00577 -0.00320 0.00509 0.00034 102 2S -0.01245 0.01010 -0.00371 0.00467 0.00055 103 13 H 1S 0.01567 -0.00874 0.00847 -0.00351 -0.00065 104 2S 0.01008 -0.00710 0.00514 0.00005 -0.00080 105 14 H 1S -0.01755 0.01047 -0.00352 0.00001 0.00110 106 2S -0.00851 0.00222 -0.01852 -0.00348 -0.00077 107 15 H 1S -0.01302 0.00045 -0.00380 -0.00482 -0.00087 108 2S -0.00878 0.00111 -0.00294 0.00500 -0.00129 109 16 H 1S -0.03633 0.01603 -0.00593 0.01515 -0.00047 110 2S -0.03136 0.01976 -0.00781 0.02863 -0.00177 111 17 H 1S 0.05014 -0.01435 0.01950 -0.00477 0.00139 112 2S 0.05260 -0.01360 0.03056 -0.00321 0.00161 113 18 H 1S -0.03128 0.01190 -0.00539 -0.00755 0.00001 114 2S -0.02289 0.01261 -0.00247 0.00208 -0.00024 115 19 H 1S -0.01955 -0.00487 -0.00758 0.01100 0.00033 116 2S -0.01023 0.00381 -0.00306 0.00453 0.00135 41 42 43 44 45 41 4YY 0.00145 42 4ZZ -0.00070 0.00160 43 4XY 0.00023 0.00002 0.00091 44 4XZ 0.00024 0.00038 -0.00022 0.00086 45 4YZ 0.00040 -0.00019 0.00032 0.00004 0.00035 46 4 H 1S 0.01164 -0.00612 0.00930 0.00222 0.00672 47 2S 0.01049 -0.00548 0.00708 0.00193 0.00541 48 5 H 1S -0.00678 -0.00130 0.00450 -0.01150 -0.00224 49 2S -0.00500 -0.00136 0.00292 -0.00860 -0.00157 50 6 H 1S -0.00806 0.01555 0.00013 0.00536 -0.00059 51 2S -0.00649 0.01279 -0.00053 0.00510 -0.00113 52 7 C 1S 0.00107 0.00034 0.00003 0.00122 -0.00040 53 2S -0.00226 -0.00081 0.00003 -0.00282 0.00085 54 2PX -0.00233 -0.00208 -0.00218 -0.00381 0.00219 55 2PY 0.00106 0.00003 -0.00047 0.00044 0.00111 56 2PZ 0.00232 0.00128 0.00080 0.00136 -0.00124 57 3S -0.00468 -0.00204 0.00145 -0.00712 0.00084 58 3PX -0.00145 -0.00126 -0.00063 -0.00243 0.00159 59 3PY 0.00146 -0.00124 0.00060 -0.00051 0.00101 60 3PZ 0.00217 0.00045 -0.00028 0.00152 -0.00066 61 4XX 0.00028 -0.00033 -0.00045 0.00020 0.00003 62 4YY 0.00008 -0.00005 0.00022 -0.00011 0.00004 63 4ZZ -0.00013 0.00034 0.00009 0.00016 -0.00016 64 4XY 0.00008 0.00003 0.00016 -0.00026 0.00002 65 4XZ 0.00008 0.00003 0.00014 0.00001 0.00004 66 4YZ -0.00005 -0.00008 -0.00005 0.00001 -0.00003 67 8 C 1S -0.00021 0.00007 -0.00006 -0.00020 -0.00001 68 2S 0.00055 -0.00063 -0.00020 0.00034 0.00004 69 2PX 0.00107 -0.00050 -0.00040 0.00164 -0.00016 70 2PY -0.00024 0.00001 0.00033 -0.00073 -0.00017 71 2PZ -0.00031 0.00032 -0.00000 0.00072 0.00002 72 3S 0.00051 -0.00053 -0.00078 0.00102 0.00047 73 3PX 0.00051 -0.00014 -0.00054 0.00124 -0.00006 74 3PY 0.00014 -0.00070 0.00023 -0.00095 -0.00007 75 3PZ -0.00009 -0.00009 -0.00045 0.00074 0.00000 76 4XX -0.00011 0.00002 0.00004 -0.00015 0.00007 77 4YY 0.00007 -0.00005 -0.00005 0.00009 -0.00003 78 4ZZ 0.00005 -0.00000 -0.00000 0.00003 -0.00004 79 4XY 0.00000 -0.00001 -0.00001 -0.00007 0.00000 80 4XZ 0.00002 -0.00002 -0.00000 -0.00001 0.00001 81 4YZ -0.00010 0.00002 0.00002 -0.00009 0.00004 82 9 C 1S -0.00013 0.00012 0.00014 -0.00004 -0.00009 83 2S 0.00022 -0.00025 -0.00030 0.00012 0.00020 84 2PX 0.00165 -0.00034 -0.00044 0.00190 -0.00058 85 2PY -0.00069 0.00009 0.00011 -0.00092 0.00033 86 2PZ 0.00026 -0.00020 -0.00021 0.00075 -0.00026 87 3S 0.00054 -0.00089 -0.00082 -0.00053 0.00015 88 3PX 0.00114 -0.00016 -0.00068 0.00134 -0.00045 89 3PY -0.00057 0.00020 0.00028 -0.00062 0.00016 90 3PZ 0.00037 -0.00021 -0.00015 0.00031 -0.00008 91 4XX 0.00000 -0.00003 0.00003 0.00005 -0.00002 92 4YY 0.00000 -0.00003 0.00001 -0.00007 0.00003 93 4ZZ 0.00004 0.00001 -0.00001 0.00005 -0.00001 94 4XY 0.00004 -0.00003 -0.00007 0.00009 0.00002 95 4XZ 0.00008 -0.00001 0.00002 0.00007 -0.00004 96 4YZ 0.00001 0.00002 -0.00002 0.00004 0.00001 97 10 H 1S -0.00021 -0.00011 -0.00014 -0.00004 0.00010 98 2S -0.00039 0.00017 -0.00007 0.00007 -0.00003 99 11 H 1S 0.00020 0.00009 -0.00009 0.00013 0.00006 100 2S -0.00002 0.00042 0.00012 0.00036 -0.00004 101 12 H 1S -0.00034 0.00013 0.00013 -0.00009 0.00000 102 2S -0.00067 0.00062 0.00029 -0.00017 -0.00009 103 13 H 1S 0.00052 -0.00025 -0.00012 0.00021 -0.00029 104 2S 0.00025 0.00033 -0.00017 0.00063 -0.00051 105 14 H 1S -0.00042 -0.00037 0.00124 -0.00123 -0.00015 106 2S 0.00217 -0.00091 0.00226 -0.00051 0.00079 107 15 H 1S 0.00002 0.00110 0.00054 0.00010 -0.00063 108 2S -0.00065 0.00239 0.00039 0.00151 -0.00098 109 16 H 1S -0.00185 0.00539 -0.00109 0.00563 -0.00433 110 2S -0.00325 0.00721 0.00070 0.00499 -0.00313 111 17 H 1S -0.00335 0.00017 -0.00120 -0.00010 -0.00081 112 2S -0.00411 0.00028 -0.00217 -0.00010 -0.00136 113 18 H 1S -0.00014 0.00082 0.00099 0.00082 0.00059 114 2S -0.00138 0.00226 0.00071 0.00150 -0.00015 115 19 H 1S 0.00029 -0.00027 0.00118 0.00012 0.00020 116 2S -0.00091 -0.00020 0.00101 -0.00074 0.00011 46 47 48 49 50 46 4 H 1S 0.21177 47 2S 0.15487 0.12606 48 5 H 1S -0.01981 -0.03771 0.20887 49 2S -0.03099 -0.03085 0.13834 0.10104 50 6 H 1S -0.02337 -0.04142 -0.01934 -0.03257 0.20987 51 2S -0.04112 -0.03915 -0.03714 -0.03260 0.15025 52 7 C 1S 0.00549 0.00282 -0.01243 -0.01498 0.00536 53 2S -0.01025 -0.00629 0.02491 0.03123 -0.01042 54 2PX -0.00974 -0.00861 0.02193 0.03560 -0.01522 55 2PY 0.01342 0.00663 -0.00205 -0.00564 -0.00085 56 2PZ 0.00952 0.00800 -0.01977 -0.02361 0.00112 57 3S -0.02989 -0.02011 0.07637 0.07689 -0.03377 58 3PX -0.00263 -0.00342 0.01431 0.02094 -0.00698 59 3PY 0.01808 0.01366 0.00540 0.00219 -0.01424 60 3PZ 0.00796 0.00658 -0.02364 -0.02403 0.00197 61 4XX -0.00009 -0.00066 -0.00345 -0.00354 -0.00047 62 4YY 0.00093 0.00126 0.00085 0.00071 -0.00034 63 4ZZ -0.00031 -0.00032 0.00003 -0.00008 0.00124 64 4XY -0.00035 0.00080 0.00244 0.00234 -0.00051 65 4XZ 0.00036 0.00042 -0.00060 -0.00103 0.00079 66 4YZ -0.00038 -0.00053 -0.00029 -0.00024 -0.00077 67 8 C 1S -0.00105 -0.00059 0.00222 0.00241 0.00009 68 2S 0.00179 0.00132 -0.00475 -0.00483 -0.00252 69 2PX 0.00544 -0.00004 -0.01275 -0.02002 0.00150 70 2PY -0.00332 -0.00105 0.00537 0.00608 -0.00162 71 2PZ 0.00025 -0.00082 -0.00289 -0.00227 0.00481 72 3S 0.00566 0.00163 -0.01653 -0.01325 0.00477 73 3PX 0.00327 -0.00135 -0.01208 -0.01550 0.00443 74 3PY -0.00325 -0.00095 0.00773 0.00606 -0.00779 75 3PZ 0.00083 -0.00146 -0.00711 -0.00629 0.00231 76 4XX -0.00010 -0.00006 0.00166 0.00180 -0.00018 77 4YY -0.00011 -0.00010 -0.00101 -0.00116 0.00004 78 4ZZ -0.00006 0.00003 -0.00048 -0.00050 -0.00020 79 4XY -0.00003 0.00005 0.00026 0.00049 -0.00043 80 4XZ 0.00027 0.00011 0.00002 -0.00010 -0.00031 81 4YZ -0.00033 -0.00008 0.00096 0.00127 0.00005 82 9 C 1S 0.00020 -0.00067 0.00101 0.00076 0.00006 83 2S 0.00181 0.00132 -0.00262 -0.00186 -0.00107 84 2PX 0.00094 0.00182 -0.01945 -0.02385 0.00432 85 2PY -0.00041 0.00050 0.00786 0.01201 -0.00262 86 2PZ -0.00010 -0.00196 -0.00705 -0.00655 0.00247 87 3S -0.00565 -0.00378 -0.00153 -0.00312 -0.00422 88 3PX -0.00219 -0.00090 -0.01608 -0.01819 0.00394 89 3PY 0.00065 0.00067 0.00664 0.00841 -0.00159 90 3PZ 0.00043 -0.00016 -0.00385 -0.00409 0.00098 91 4XX -0.00003 -0.00004 -0.00009 -0.00035 0.00022 92 4YY 0.00032 0.00033 0.00033 0.00061 -0.00042 93 4ZZ 0.00038 0.00021 -0.00050 -0.00058 0.00001 94 4XY 0.00037 -0.00006 -0.00086 -0.00098 0.00003 95 4XZ 0.00011 0.00018 -0.00066 -0.00089 0.00013 96 4YZ 0.00009 0.00008 -0.00035 -0.00038 0.00019 97 10 H 1S 0.00033 -0.00137 0.00041 0.00116 -0.00013 98 2S -0.00074 -0.00193 0.00064 0.00130 0.00096 99 11 H 1S 0.00093 0.00137 -0.00154 -0.00261 0.00017 100 2S 0.00246 0.00207 -0.00156 -0.00171 0.00205 101 12 H 1S -0.00215 -0.00054 0.00150 0.00355 0.00176 102 2S -0.00371 -0.00161 0.00483 0.00589 0.00425 103 13 H 1S 0.00011 -0.00020 -0.00425 -0.00584 -0.00139 104 2S -0.00042 -0.00124 -0.00656 -0.00749 0.00292 105 14 H 1S -0.00303 0.00276 0.01025 0.01254 -0.00355 106 2S 0.02519 0.02557 -0.00017 0.00071 -0.00735 107 15 H 1S 0.00098 0.00102 -0.00094 -0.00104 -0.00052 108 2S -0.00124 -0.00191 -0.00759 -0.00793 0.01365 109 16 H 1S -0.01450 -0.01115 -0.01410 -0.01378 0.02843 110 2S -0.01669 -0.01236 -0.01581 -0.01414 0.04915 111 17 H 1S -0.01437 -0.02692 0.00552 -0.00036 0.00311 112 2S -0.02738 -0.03801 0.00786 -0.00010 0.00584 113 18 H 1S 0.00338 0.00728 -0.00022 -0.00180 -0.00116 114 2S -0.00378 -0.00108 -0.00204 -0.00412 0.01306 115 19 H 1S 0.00524 0.00791 -0.00472 0.00884 0.00018 116 2S -0.00072 0.00029 0.00908 0.01627 -0.00166 51 52 53 54 55 51 2S 0.12140 52 7 C 1S 0.00344 2.05396 53 2S -0.00788 -0.05935 0.31757 54 2PX -0.01744 -0.02162 0.04518 0.33689 55 2PY -0.00433 0.00196 0.00437 0.01653 0.40969 56 2PZ 0.01043 -0.00703 0.01078 -0.04909 0.00857 57 3S -0.02871 -0.21867 0.35244 0.07903 -0.00453 58 3PX -0.01134 -0.00036 0.00882 0.17170 0.01492 59 3PY -0.01380 -0.00082 0.00320 0.00685 0.17488 60 3PZ 0.00610 0.00707 -0.00816 -0.03372 0.00644 61 4XX -0.00188 -0.01563 -0.00574 -0.00808 0.00872 62 4YY -0.00042 -0.01753 -0.00155 -0.00532 -0.02103 63 4ZZ 0.00247 -0.01848 0.00112 0.00261 0.00919 64 4XY 0.00003 -0.00098 0.00184 0.00256 -0.01607 65 4XZ 0.00027 0.00038 -0.00100 -0.01296 -0.00066 66 4YZ -0.00060 -0.00083 0.00181 -0.00071 -0.00515 67 8 C 1S 0.00108 0.00368 -0.00602 0.02392 -0.02315 68 2S -0.00451 -0.00461 0.00460 -0.05400 0.03727 69 2PX -0.00375 -0.03402 0.06884 -0.14551 0.17866 70 2PY -0.00066 0.01854 -0.03874 0.08249 -0.08642 71 2PZ 0.00102 -0.01213 0.02345 -0.05697 0.06890 72 3S -0.00147 0.01445 -0.01759 -0.00420 0.09355 73 3PX -0.00002 -0.00273 0.01228 -0.07039 0.09449 74 3PY -0.00691 0.00247 -0.00818 0.00586 -0.07622 75 3PZ -0.00095 0.00033 0.00224 -0.02797 0.03744 76 4XX -0.00014 -0.00277 0.00519 0.00755 0.00551 77 4YY -0.00018 -0.00140 0.00140 -0.01001 -0.00176 78 4ZZ 0.00001 0.00107 -0.00258 0.00151 -0.00383 79 4XY -0.00007 0.00431 -0.00812 0.00966 -0.00848 80 4XZ -0.00021 -0.00221 0.00411 -0.00124 0.00568 81 4YZ 0.00001 0.00172 -0.00317 0.00695 -0.00361 82 9 C 1S 0.00063 -0.00207 0.00540 0.00852 -0.00194 83 2S -0.00147 0.00624 -0.01777 -0.00628 0.01943 84 2PX 0.00069 -0.01733 0.03069 -0.19334 -0.02225 85 2PY 0.00037 0.00443 -0.00673 0.05583 -0.02537 86 2PZ 0.00105 -0.00595 0.01378 -0.07371 -0.00987 87 3S -0.00658 0.02373 -0.04046 -0.01917 -0.05420 88 3PX 0.00172 0.00507 -0.00704 -0.10341 -0.03246 89 3PY 0.00081 0.00468 -0.00607 0.04744 -0.02952 90 3PZ -0.00010 0.00159 -0.00274 -0.03566 -0.01515 91 4XX -0.00007 -0.00402 0.00789 -0.01161 -0.00152 92 4YY -0.00029 0.00095 -0.00246 0.00695 -0.00283 93 4ZZ 0.00003 0.00050 -0.00146 0.00154 0.00391 94 4XY -0.00023 0.00012 0.00001 -0.00401 0.01302 95 4XZ 0.00006 -0.00231 0.00438 -0.01079 -0.00294 96 4YZ 0.00003 0.00013 -0.00025 -0.00181 0.00511 97 10 H 1S -0.00054 0.00441 -0.00880 0.01992 0.02453 98 2S 0.00150 0.00221 -0.00268 0.02278 0.02408 99 11 H 1S -0.00026 0.00415 -0.01211 0.01148 0.02476 100 2S 0.00278 0.00258 -0.00711 0.01530 0.02316 101 12 H 1S 0.00034 0.00536 -0.01433 0.01028 -0.02368 102 2S 0.00431 0.00349 -0.00960 0.01938 -0.02546 103 13 H 1S -0.00073 0.00500 -0.01232 -0.00429 -0.02084 104 2S 0.00396 0.00562 -0.01329 -0.00542 -0.02690 105 14 H 1S -0.00111 -0.05016 0.09280 -0.03645 -0.26160 106 2S -0.00565 0.00411 -0.00213 -0.02494 -0.18754 107 15 H 1S 0.00778 -0.05862 0.11477 0.00239 0.04727 108 2S 0.02018 -0.00590 0.02129 -0.00138 0.03633 109 16 H 1S 0.04790 0.00794 -0.02155 -0.03127 -0.00611 110 2S 0.06280 0.01001 -0.02418 -0.04969 -0.01075 111 17 H 1S -0.00402 0.00444 -0.00794 -0.00496 -0.01131 112 2S -0.00263 0.00340 -0.00699 -0.00717 -0.00598 113 18 H 1S 0.01292 0.00509 -0.01099 -0.01494 -0.00731 114 2S 0.02372 0.00257 -0.00737 -0.01801 -0.00413 115 19 H 1S -0.00160 -0.01123 0.02328 0.02251 0.01462 116 2S -0.00389 -0.01323 0.02912 0.03378 0.02274 56 57 58 59 60 56 2PZ 0.42819 57 3S -0.01826 0.44218 58 3PX -0.04569 0.03025 0.09566 59 3PY -0.00197 0.00389 0.00536 0.07959 60 3PZ 0.23338 -0.03513 -0.02906 -0.00224 0.13292 61 4XX -0.01435 -0.00685 -0.00242 0.00346 -0.00631 62 4YY -0.00616 0.00020 -0.00302 -0.00834 -0.00342 63 4ZZ 0.02213 0.00115 -0.00005 0.00317 0.01150 64 4XY -0.00112 0.00299 0.00036 -0.00618 -0.00059 65 4XZ -0.00164 -0.00125 -0.00530 -0.00035 -0.00062 66 4YZ 0.00395 0.00228 -0.00066 -0.00186 0.00158 67 8 C 1S 0.01330 0.01965 -0.00026 0.00318 0.00314 68 2S -0.03198 -0.03005 -0.00661 -0.00089 -0.00878 69 2PX -0.06726 0.07125 -0.08245 0.08427 -0.03416 70 2PY 0.03405 -0.04293 0.02276 -0.02611 0.01260 71 2PZ -0.03832 0.02745 -0.03429 0.04557 -0.03640 72 3S -0.01847 -0.05081 0.01652 0.02321 -0.00278 73 3PX -0.02948 0.00603 -0.03763 0.04219 -0.01154 74 3PY -0.00481 -0.00913 -0.00216 -0.02740 -0.00359 75 3PZ -0.02070 0.00202 -0.01400 0.02356 -0.01972 76 4XX -0.00265 0.00751 0.00305 0.00290 -0.00186 77 4YY -0.00461 0.00082 -0.00415 -0.00097 -0.00206 78 4ZZ 0.00676 -0.00358 -0.00010 -0.00136 0.00333 79 4XY 0.00746 -0.00948 0.00533 -0.00449 0.00502 80 4XZ 0.00610 0.00518 -0.00077 0.00264 0.00284 81 4YZ -0.00435 -0.00216 0.00451 -0.00099 -0.00376 82 9 C 1S 0.00418 0.02094 -0.00866 -0.00046 -0.00354 83 2S -0.00261 -0.03939 0.01553 0.00699 0.00598 84 2PX -0.07829 0.02751 -0.08608 -0.01085 -0.04601 85 2PY 0.02592 -0.01123 0.05202 -0.03896 0.02077 86 2PZ -0.04358 -0.00447 -0.05124 -0.01099 0.00237 87 3S -0.01955 -0.06059 0.00469 -0.01736 -0.00165 88 3PX -0.03672 -0.01417 -0.04914 -0.01153 -0.02037 89 3PY 0.02505 -0.00527 0.03064 -0.02270 0.01509 90 3PZ -0.03033 -0.01254 -0.02474 -0.00881 -0.00292 91 4XX -0.01022 0.00924 -0.00637 -0.00044 -0.00548 92 4YY 0.00303 -0.00313 0.00412 -0.00215 0.00186 93 4ZZ 0.00541 -0.00171 0.00003 0.00277 0.00241 94 4XY -0.00189 -0.00154 -0.00115 0.00480 0.00010 95 4XZ 0.00016 0.00455 -0.00543 -0.00148 -0.00021 96 4YZ -0.00060 0.00006 0.00027 0.00267 -0.00186 97 10 H 1S -0.00374 -0.02173 0.00148 0.01414 0.01167 98 2S 0.00521 -0.00750 0.00396 0.01111 0.00999 99 11 H 1S 0.01771 -0.01072 0.01355 0.02165 -0.00414 100 2S 0.02071 -0.00545 0.00886 0.01636 0.00100 101 12 H 1S -0.01858 -0.02507 0.00699 -0.00608 -0.01831 102 2S -0.01592 -0.01020 0.00830 -0.00586 -0.01623 103 13 H 1S 0.01958 -0.03238 -0.00204 -0.01862 0.02197 104 2S 0.03972 -0.02688 -0.00784 -0.01638 0.02902 105 14 H 1S -0.02972 0.10966 -0.02725 -0.10793 -0.02099 106 2S -0.01792 -0.00287 -0.01762 -0.07474 -0.00954 107 15 H 1S 0.26285 0.11164 -0.01630 0.01620 0.13698 108 2S 0.16539 0.00786 -0.01072 0.01106 0.08653 109 16 H 1S 0.02563 -0.06009 -0.03781 -0.01198 0.01489 110 2S 0.05170 -0.05488 -0.04021 -0.01263 0.02550 111 17 H 1S 0.00840 -0.01978 0.00069 -0.01133 0.00917 112 2S 0.00816 -0.01600 -0.00138 -0.00906 0.00918 113 18 H 1S -0.00032 -0.03158 -0.01252 0.00338 -0.00629 114 2S 0.01017 -0.02715 -0.01556 0.00142 0.00071 115 19 H 1S -0.01711 0.06654 0.02148 0.00363 -0.02167 116 2S -0.02039 0.06822 0.02497 0.00825 -0.02163 61 62 63 64 65 61 4XX 0.00217 62 4YY -0.00019 0.00177 63 4ZZ -0.00093 -0.00085 0.00201 64 4XY -0.00056 0.00089 -0.00039 0.00120 65 4XZ 0.00057 0.00024 -0.00038 -0.00008 0.00087 66 4YZ -0.00019 0.00016 0.00004 0.00010 -0.00006 67 8 C 1S -0.00378 -0.00091 0.00096 0.00413 -0.00233 68 2S 0.00688 0.00146 -0.00297 -0.00779 0.00456 69 2PX 0.00474 -0.00208 -0.00133 -0.00697 0.00686 70 2PY -0.01503 0.01190 -0.00021 0.00314 -0.00747 71 2PZ 0.00720 -0.00038 -0.00611 -0.00465 -0.00365 72 3S 0.00443 -0.00089 -0.00063 -0.01104 0.00160 73 3PX 0.00351 -0.00188 -0.00059 -0.00407 0.00349 74 3PY -0.00404 0.00705 -0.00291 0.00341 -0.00098 75 3PZ 0.00419 -0.00060 -0.00305 -0.00299 -0.00145 76 4XX -0.00023 -0.00036 0.00015 0.00013 -0.00036 77 4YY 0.00091 0.00001 -0.00046 0.00002 0.00062 78 4ZZ -0.00078 0.00050 0.00025 0.00002 -0.00027 79 4XY -0.00047 -0.00005 0.00042 0.00043 -0.00031 80 4XZ 0.00007 -0.00063 0.00049 -0.00010 0.00009 81 4YZ 0.00001 0.00007 -0.00027 0.00011 -0.00033 82 9 C 1S -0.00398 0.00173 0.00028 -0.00066 -0.00195 83 2S 0.00788 -0.00559 0.00005 0.00079 0.00363 84 2PX 0.01001 0.00391 -0.00710 -0.00166 0.01119 85 2PY 0.00509 -0.00642 0.00320 -0.00285 0.00115 86 2PZ 0.00846 0.00217 -0.00706 0.00003 -0.00049 87 3S 0.00716 -0.00040 -0.00407 0.00575 0.00413 88 3PX 0.00466 0.00362 -0.00456 0.00052 0.00537 89 3PY -0.00041 -0.00226 0.00234 0.00038 -0.00101 90 3PZ 0.00394 0.00197 -0.00410 0.00094 0.00011 91 4XX 0.00050 0.00051 -0.00075 0.00001 0.00052 92 4YY -0.00028 0.00003 0.00021 -0.00008 -0.00026 93 4ZZ -0.00039 -0.00015 0.00036 0.00000 -0.00025 94 4XY 0.00085 -0.00076 0.00010 -0.00064 0.00031 95 4XZ 0.00035 0.00028 -0.00026 -0.00008 0.00046 96 4YZ 0.00029 -0.00031 0.00005 -0.00035 0.00015 97 10 H 1S 0.00146 -0.00105 -0.00101 0.00134 -0.00258 98 2S -0.00105 -0.00087 0.00078 0.00001 -0.00228 99 11 H 1S -0.00224 -0.00161 0.00269 0.00044 0.00125 100 2S -0.00284 -0.00113 0.00266 -0.00058 -0.00074 101 12 H 1S -0.00006 0.00519 -0.00428 -0.00230 -0.00353 102 2S -0.00159 0.00328 -0.00221 0.00014 -0.00290 103 13 H 1S -0.00493 0.00442 0.00185 -0.00069 0.00222 104 2S -0.00452 0.00268 0.00250 0.00083 0.00049 105 14 H 1S -0.00568 0.01556 -0.00788 0.01143 0.00185 106 2S -0.00434 0.01233 -0.00627 0.00870 0.00088 107 15 H 1S -0.01081 -0.00674 0.01631 -0.00166 -0.00221 108 2S -0.00728 -0.00534 0.01185 -0.00194 -0.00178 109 16 H 1S -0.00469 -0.00257 0.00852 -0.00025 -0.00477 110 2S -0.00581 -0.00179 0.00848 -0.00061 -0.00217 111 17 H 1S 0.00062 0.00089 -0.00054 -0.00069 0.00008 112 2S 0.00085 0.00033 -0.00033 -0.00164 0.00019 113 18 H 1S -0.00098 0.00017 0.00108 0.00033 0.00050 114 2S -0.00185 -0.00052 0.00249 -0.00035 0.00003 115 19 H 1S -0.00127 -0.00166 0.00076 -0.00302 -0.00062 116 2S -0.00149 -0.00207 0.00086 -0.00280 -0.00102 66 67 68 69 70 66 4YZ 0.00028 67 8 C 1S 0.00143 2.05289 68 2S -0.00268 -0.05888 0.31828 69 2PX -0.00344 0.00594 -0.01298 0.35752 70 2PY 0.00097 -0.01680 0.02440 0.03838 0.39580 71 2PZ 0.00465 0.00288 -0.00543 -0.04414 0.01666 72 3S -0.00335 -0.19358 0.30216 0.01754 0.09865 73 3PX -0.00196 -0.00384 0.00199 0.16384 0.00698 74 3PY 0.00085 -0.00021 0.01204 0.00177 0.12411 75 3PZ 0.00253 -0.00121 0.00171 -0.02604 0.00348 76 4XX -0.00006 -0.01330 -0.01120 0.00349 -0.00113 77 4YY 0.00003 -0.01823 0.00076 0.00093 -0.01484 78 4ZZ 0.00010 -0.01963 0.00238 0.00114 0.01872 79 4XY -0.00003 0.00062 -0.00038 -0.01559 -0.00055 80 4XZ 0.00011 0.00348 -0.00752 0.00076 -0.01096 81 4YZ 0.00026 0.00017 0.00013 -0.01421 0.00070 82 9 C 1S -0.00017 0.01479 -0.02842 0.03825 0.06870 83 2S 0.00023 -0.02970 0.05378 -0.08343 -0.14798 84 2PX 0.00037 -0.02378 0.05446 0.09462 -0.13454 85 2PY -0.00168 -0.06789 0.13878 -0.22657 -0.23953 86 2PZ -0.00207 -0.00945 0.02131 0.03197 -0.05222 87 3S 0.00134 0.01657 -0.01338 -0.08066 -0.11302 88 3PX 0.00068 0.00066 0.00665 0.04845 -0.03782 89 3PY -0.00021 -0.00627 0.02458 -0.11217 -0.08247 90 3PZ -0.00122 -0.00037 0.00270 0.02330 -0.01577 91 4XX -0.00008 0.00019 -0.00070 0.01451 -0.00368 92 4YY -0.00006 -0.00494 0.00808 -0.00992 0.00330 93 4ZZ 0.00015 0.00299 -0.00647 0.00339 0.00841 94 4XY -0.00029 -0.00385 0.00676 0.00647 -0.01090 95 4XZ 0.00011 -0.00147 0.00296 0.00228 -0.00666 96 4YZ 0.00021 -0.00142 0.00254 -0.00361 -0.00419 97 10 H 1S -0.00099 0.00969 -0.02435 0.02782 0.03405 98 2S -0.00102 0.00810 -0.01772 0.03487 0.04336 99 11 H 1S 0.00199 0.01007 -0.02484 0.00816 0.03367 100 2S 0.00134 0.00846 -0.01881 0.00246 0.04295 101 12 H 1S 0.00224 -0.06169 0.12040 -0.08049 0.14164 102 2S 0.00169 -0.01072 0.03001 -0.05109 0.08702 103 13 H 1S -0.00341 -0.06149 0.11941 0.09385 0.13533 104 2S -0.00144 -0.01053 0.02948 0.05026 0.08182 105 14 H 1S 0.00344 0.00837 -0.01286 -0.05526 0.05675 106 2S 0.00176 0.00574 -0.00607 -0.05640 0.07866 107 15 H 1S 0.00243 0.00572 -0.01955 -0.00658 -0.00068 108 2S 0.00119 0.00462 -0.01452 -0.01658 0.00230 109 16 H 1S -0.00034 0.00441 -0.01200 -0.01910 0.00279 110 2S 0.00020 0.00194 -0.00822 -0.01443 0.00140 111 17 H 1S 0.00066 0.00278 -0.00600 -0.00485 -0.01028 112 2S 0.00072 0.00038 -0.00112 0.00874 -0.00117 113 18 H 1S 0.00090 0.00000 0.00088 -0.00113 0.00272 114 2S 0.00080 -0.00105 0.00102 0.00022 0.00330 115 19 H 1S 0.00006 -0.00209 0.00314 0.01092 0.00200 116 2S -0.00000 -0.00113 0.00080 0.01109 0.00363 71 72 73 74 75 71 2PZ 0.43979 72 3S -0.00503 0.33812 73 3PX -0.03036 0.01641 0.07926 74 3PY 0.00476 0.01869 -0.00329 0.05035 75 3PZ 0.22112 0.00166 -0.01610 0.00095 0.11578 76 4XX 0.00011 -0.00845 0.00129 -0.00140 -0.00050 77 4YY 0.00109 -0.00297 0.00084 -0.00318 0.00080 78 4ZZ 0.00063 0.00719 0.00003 0.00562 0.00037 79 4XY -0.01388 -0.00104 -0.00615 0.00004 -0.00699 80 4XZ 0.00169 -0.00865 0.00024 -0.00413 0.00114 81 4YZ 0.01471 -0.00062 -0.00721 0.00058 0.00866 82 9 C 1S 0.01439 0.01140 0.00735 0.00857 0.00266 83 2S -0.03103 -0.00989 -0.02240 -0.02971 -0.00842 84 2PX 0.03284 0.00618 0.03731 -0.02407 0.02993 85 2PY -0.08696 0.10238 -0.09636 -0.08296 -0.03854 86 2PZ 0.03262 0.00882 0.02824 -0.01039 -0.01732 87 3S -0.02878 -0.08692 -0.02242 -0.00422 -0.00706 88 3PX 0.02524 -0.01693 0.01968 0.00124 0.01934 89 3PY -0.04265 0.01197 -0.04934 -0.02916 -0.01959 90 3PZ -0.00340 -0.00400 0.01753 0.00028 -0.01741 91 4XX 0.00151 -0.00217 0.00599 -0.00014 0.00000 92 4YY -0.00371 0.00936 -0.00439 0.00050 -0.00169 93 4ZZ 0.00527 -0.00466 0.00145 0.00225 0.00294 94 4XY -0.00367 0.00621 0.00432 -0.00438 -0.00214 95 4XZ 0.00619 0.00070 0.00037 -0.00133 0.00332 96 4YZ 0.01387 0.00156 -0.00230 -0.00150 0.00890 97 10 H 1S -0.01527 -0.02391 0.02488 0.01385 -0.02472 98 2S -0.02986 -0.00344 0.02162 0.00956 -0.02605 99 11 H 1S 0.02794 -0.03257 -0.00025 0.01534 0.03372 100 2S 0.04260 -0.01139 -0.00359 0.01079 0.03210 101 12 H 1S 0.21551 0.13446 -0.04341 0.04886 0.11112 102 2S 0.12774 0.03833 -0.02956 0.02991 0.06594 103 13 H 1S -0.21449 0.14368 0.04865 0.04304 -0.11045 104 2S -0.12728 0.04309 0.02658 0.02611 -0.06656 105 14 H 1S -0.01917 -0.06069 -0.04053 0.05583 -0.01557 106 2S -0.01370 -0.03039 -0.03394 0.05118 -0.01019 107 15 H 1S -0.02200 -0.01194 -0.00813 -0.01568 -0.01449 108 2S -0.02709 -0.00513 -0.00802 -0.01348 -0.01330 109 16 H 1S 0.00415 -0.01901 -0.01109 -0.01160 -0.00051 110 2S -0.00429 -0.01457 -0.00825 -0.00994 -0.00495 111 17 H 1S 0.00528 -0.01874 0.01008 0.00639 0.01546 112 2S 0.00000 -0.00667 0.01460 0.00610 0.01057 113 18 H 1S -0.00437 -0.00618 -0.00257 0.00274 -0.00734 114 2S -0.00449 -0.00276 -0.00202 -0.00070 -0.00732 115 19 H 1S 0.00087 0.02370 -0.00007 -0.01168 -0.00032 116 2S 0.00148 0.02034 0.00047 -0.01049 -0.00073 76 77 78 79 80 76 4XX 0.00085 77 4YY -0.00004 0.00105 78 4ZZ -0.00007 -0.00055 0.00117 79 4XY -0.00013 -0.00019 -0.00001 0.00148 80 4XZ 0.00028 0.00028 -0.00046 -0.00013 0.00067 81 4YZ -0.00014 -0.00007 0.00006 0.00001 0.00003 82 9 C 1S 0.00107 -0.00538 0.00347 -0.00398 -0.00127 83 2S -0.00231 0.00900 -0.00735 0.00827 0.00277 84 2PX -0.00526 0.00980 -0.00467 -0.01094 0.00273 85 2PY -0.00502 0.00499 -0.00938 0.01047 0.00223 86 2PZ 0.00179 0.00364 -0.00545 0.00103 -0.00360 87 3S -0.00164 0.00920 -0.00658 0.00845 0.00231 88 3PX -0.00274 0.00449 -0.00112 -0.00513 0.00074 89 3PY -0.00107 0.00075 -0.00334 0.00575 0.00118 90 3PZ 0.00090 0.00171 -0.00234 0.00089 -0.00212 91 4XX 0.00009 0.00044 -0.00028 -0.00103 -0.00002 92 4YY -0.00027 -0.00033 0.00026 0.00056 -0.00029 93 4ZZ 0.00021 -0.00030 0.00040 -0.00012 0.00011 94 4XY -0.00000 0.00042 -0.00053 -0.00002 0.00014 95 4XZ -0.00028 0.00042 -0.00018 -0.00066 0.00017 96 4YZ -0.00024 0.00020 -0.00002 -0.00056 0.00034 97 10 H 1S 0.00318 -0.00003 -0.00086 0.00454 -0.00213 98 2S 0.00239 -0.00192 0.00074 0.00220 -0.00166 99 11 H 1S -0.00078 0.00030 0.00270 -0.00143 0.00258 100 2S -0.00012 -0.00166 0.00288 -0.00197 0.00127 101 12 H 1S -0.00488 -0.00384 0.00753 -0.00421 -0.00573 102 2S -0.00159 -0.00277 0.00424 -0.00242 -0.00264 103 13 H 1S -0.00363 -0.00436 0.00712 0.00390 -0.00701 104 2S -0.00125 -0.00297 0.00418 0.00314 -0.00324 105 14 H 1S -0.00243 0.00242 0.00206 0.00025 -0.00326 106 2S -0.00275 0.00000 0.00340 0.00192 -0.00401 107 15 H 1S 0.00112 -0.00302 0.00283 0.00164 0.00576 108 2S -0.00000 -0.00245 0.00220 0.00257 0.00323 109 16 H 1S -0.00033 -0.00110 0.00074 0.00082 -0.00029 110 2S -0.00099 -0.00076 0.00107 0.00088 0.00016 111 17 H 1S 0.00036 0.00022 -0.00090 0.00112 0.00036 112 2S 0.00001 0.00010 -0.00028 0.00056 0.00010 113 18 H 1S -0.00056 0.00015 0.00059 0.00004 -0.00021 114 2S -0.00059 -0.00007 0.00070 -0.00002 -0.00010 115 19 H 1S 0.00077 -0.00072 0.00001 -0.00114 0.00025 116 2S 0.00127 -0.00103 -0.00011 -0.00107 0.00029 81 82 83 84 85 81 4YZ 0.00149 82 9 C 1S -0.00147 2.05663 83 2S 0.00302 -0.07184 0.34966 84 2PX 0.00105 0.01514 -0.03406 0.25625 85 2PY 0.00382 0.00073 0.01300 0.05653 0.44729 86 2PZ -0.01377 0.00605 -0.01338 -0.08705 0.02190 87 3S 0.00333 -0.19915 0.33162 -0.02984 -0.05966 88 3PX 0.00078 -0.00107 -0.01181 0.11710 -0.01627 89 3PY 0.00216 0.00246 -0.00157 -0.00005 0.17287 90 3PZ -0.00706 -0.00058 -0.00400 -0.04080 -0.00471 91 4XX -0.00066 -0.01407 -0.01097 0.01179 -0.00385 92 4YY 0.00024 -0.01593 -0.00412 -0.00357 0.01250 93 4ZZ 0.00020 -0.01998 0.00303 -0.00572 -0.01574 94 4XY -0.00061 -0.00349 0.00829 0.00037 0.00492 95 4XZ 0.00005 0.00321 -0.00754 0.01309 0.00670 96 4YZ 0.00120 -0.00140 0.00329 0.00961 0.00179 97 10 H 1S -0.00727 -0.06244 0.12344 -0.14802 -0.12329 98 2S -0.00564 -0.00712 0.02408 -0.09135 -0.06891 99 11 H 1S 0.00852 -0.06247 0.12336 0.02811 -0.12339 100 2S 0.00572 -0.00733 0.02468 0.01148 -0.06806 101 12 H 1S 0.01081 0.01092 -0.02727 -0.01540 -0.02938 102 2S 0.00726 0.00963 -0.02172 -0.01489 -0.03825 103 13 H 1S -0.01046 0.01096 -0.02756 -0.02948 -0.02945 104 2S -0.00678 0.00923 -0.02118 -0.03207 -0.03645 105 14 H 1S 0.00064 0.00478 -0.02489 0.05047 -0.02337 106 2S 0.00148 0.01192 -0.03060 0.01899 -0.02583 107 15 H 1S -0.00376 0.00319 -0.00295 -0.04790 0.01644 108 2S -0.00147 0.00009 0.00519 -0.03632 0.01639 109 16 H 1S 0.00035 0.00200 -0.00293 -0.01353 0.00570 110 2S -0.00018 0.00113 -0.00026 -0.00598 0.00553 111 17 H 1S 0.00023 -0.00231 0.00394 0.00542 0.00695 112 2S -0.00053 -0.00017 0.00012 0.00465 -0.00356 113 18 H 1S -0.00013 0.00052 -0.00244 0.00346 -0.00136 114 2S -0.00037 0.00107 -0.00269 0.00011 -0.00124 115 19 H 1S 0.00008 0.00220 -0.00150 -0.01935 -0.00051 116 2S 0.00015 0.00232 -0.00138 -0.02436 -0.00231 86 87 88 89 90 86 2PZ 0.44056 87 3S -0.01440 0.36630 88 3PX -0.04264 0.00633 0.06184 89 3PY -0.00083 -0.02290 -0.01519 0.07321 90 3PZ 0.20411 0.00289 -0.01717 -0.00559 0.09714 91 4XX 0.00924 -0.00845 0.00539 -0.00287 0.00455 92 4YY -0.00146 -0.00545 -0.00277 0.00522 -0.00107 93 4ZZ -0.00654 0.00606 -0.00107 -0.00553 -0.00281 94 4XY 0.00957 0.00458 -0.00105 0.00038 0.00422 95 4XZ -0.00001 -0.00781 0.00553 0.00163 -0.00055 96 4YZ -0.01969 0.00207 0.00438 0.00016 -0.00998 97 10 H 1S 0.19684 0.13481 -0.05746 -0.04704 0.09738 98 2S 0.11217 0.02602 -0.03866 -0.02507 0.05541 99 11 H 1S -0.24435 0.13775 0.02726 -0.04627 -0.11025 100 2S -0.14467 0.02872 0.01190 -0.02381 -0.06769 101 12 H 1S -0.02582 -0.03759 -0.00128 -0.01817 -0.02142 102 2S -0.03486 -0.01832 -0.00060 -0.01418 -0.02046 103 13 H 1S 0.00862 -0.03963 -0.01532 -0.01864 0.01460 104 2S 0.01463 -0.01797 -0.01209 -0.01327 0.01389 105 14 H 1S 0.02043 0.02319 0.03509 -0.00228 0.01561 106 2S 0.00682 0.01118 0.02277 -0.00314 0.01026 107 15 H 1S -0.03696 -0.03247 -0.03362 0.01445 -0.02764 108 2S -0.04525 -0.01667 -0.02213 0.01324 -0.02680 109 16 H 1S -0.00148 -0.02571 -0.00737 0.00798 -0.00352 110 2S -0.00927 -0.02023 -0.00327 0.00696 -0.00729 111 17 H 1S 0.00050 0.02634 0.00483 0.01094 0.00113 112 2S 0.00313 0.01723 0.00476 0.00361 0.00223 113 18 H 1S 0.00392 -0.00197 0.00605 0.00127 0.00256 114 2S 0.00327 -0.00826 0.00281 0.00083 0.00118 115 19 H 1S -0.00620 -0.02896 -0.02020 -0.00442 -0.00820 116 2S -0.00608 -0.02607 -0.02176 -0.00401 -0.00751 91 92 93 94 95 91 4XX 0.00164 92 4YY -0.00029 0.00091 93 4ZZ -0.00028 -0.00022 0.00103 94 4XY 0.00012 -0.00011 -0.00023 0.00103 95 4XZ 0.00076 -0.00003 -0.00047 -0.00011 0.00096 96 4YZ -0.00033 -0.00004 0.00027 -0.00030 0.00041 97 10 H 1S -0.00236 -0.00383 0.00449 0.00607 -0.00924 98 2S -0.00055 -0.00141 0.00198 0.00300 -0.00512 99 11 H 1S -0.00731 -0.00379 0.00915 -0.00360 -0.00354 100 2S -0.00401 -0.00134 0.00517 -0.00337 -0.00120 101 12 H 1S -0.00347 0.00407 0.00237 -0.00480 0.00154 102 2S -0.00230 0.00143 0.00244 -0.00439 0.00032 103 13 H 1S 0.00073 0.00380 -0.00159 0.00228 -0.00363 104 2S 0.00006 0.00133 0.00013 0.00039 -0.00260 105 14 H 1S 0.00598 -0.00042 -0.00270 -0.00832 0.00436 106 2S 0.00212 0.00090 -0.00122 -0.00693 0.00190 107 15 H 1S -0.00444 0.00102 0.00329 -0.00009 0.00057 108 2S -0.00474 0.00114 0.00252 -0.00005 -0.00077 109 16 H 1S -0.00130 0.00005 0.00074 -0.00070 -0.00052 110 2S -0.00129 -0.00007 0.00077 -0.00065 -0.00003 111 17 H 1S -0.00041 0.00010 -0.00007 -0.00000 0.00039 112 2S -0.00005 -0.00012 0.00015 0.00033 0.00020 113 18 H 1S 0.00026 -0.00023 -0.00027 -0.00008 -0.00000 114 2S 0.00007 -0.00021 -0.00004 0.00001 -0.00006 115 19 H 1S 0.00034 0.00005 0.00027 0.00072 -0.00092 116 2S 0.00008 0.00006 0.00037 0.00075 -0.00128 96 97 98 99 100 96 4YZ 0.00162 97 10 H 1S -0.01150 0.20764 98 2S -0.00789 0.10622 0.06291 99 11 H 1S 0.01252 -0.03483 -0.03842 0.20761 100 2S 0.00778 -0.03892 -0.02667 0.10652 0.06326 101 12 H 1S 0.00790 -0.02314 -0.02074 0.02809 0.03465 102 2S 0.00503 -0.01667 -0.01366 0.02980 0.02893 103 13 H 1S -0.00909 0.02892 0.03610 -0.02338 -0.02087 104 2S -0.00644 0.02818 0.02785 -0.01587 -0.01265 105 14 H 1S -0.00317 -0.01606 -0.01662 -0.01622 -0.01636 106 2S -0.00235 -0.01166 -0.01073 -0.00951 -0.00749 107 15 H 1S 0.00014 -0.00535 0.00474 0.01492 0.01652 108 2S 0.00081 -0.00854 0.00136 0.02152 0.01885 109 16 H 1S 0.00010 0.00023 0.00582 0.00015 0.01182 110 2S 0.00027 -0.00403 0.00297 0.00488 0.01218 111 17 H 1S 0.00042 -0.00313 -0.00552 0.00078 -0.00092 112 2S 0.00001 0.00064 -0.00136 0.00017 -0.00128 113 18 H 1S -0.00030 0.00076 0.00319 -0.00252 0.00138 114 2S -0.00030 0.00143 0.00439 -0.00215 0.00260 115 19 H 1S -0.00005 0.00490 0.00762 0.00094 0.00173 116 2S -0.00009 0.00724 0.00881 0.00136 0.00218 101 102 103 104 105 101 12 H 1S 0.20788 102 2S 0.11146 0.06630 103 13 H 1S -0.03111 -0.03419 0.20831 104 2S -0.03332 -0.02439 0.11082 0.06706 105 14 H 1S 0.02071 0.01825 0.01594 0.01472 0.20858 106 2S 0.03181 0.02320 0.02187 0.01738 0.13184 107 15 H 1S -0.02446 -0.01673 0.00810 0.01891 -0.01540 108 2S -0.01771 -0.00942 0.00879 0.01533 -0.03262 109 16 H 1S 0.00265 0.01020 -0.00359 0.01018 -0.00921 110 2S -0.00140 0.00647 0.00181 0.01126 -0.00581 111 17 H 1S -0.00360 -0.00476 -0.00440 0.00919 0.00180 112 2S -0.00385 -0.00546 0.00482 0.01182 -0.00222 113 18 H 1S 0.00002 0.00424 0.00276 -0.00239 0.00206 114 2S -0.00031 0.00394 0.00418 0.00034 -0.00096 115 19 H 1S 0.00060 -0.00116 -0.00049 -0.00516 -0.00814 116 2S 0.00039 -0.00028 -0.00112 -0.00579 -0.01205 106 107 108 109 110 106 2S 0.10593 107 15 H 1S -0.03405 0.20651 108 2S -0.02874 0.11754 0.08238 109 16 H 1S -0.00871 0.02595 0.05022 0.21551 110 2S -0.00590 0.03724 0.05555 0.16394 0.14544 111 17 H 1S -0.00163 -0.00049 -0.00230 -0.01312 -0.01658 112 2S -0.00769 0.00051 -0.00165 -0.01185 -0.01404 113 18 H 1S 0.00584 -0.00003 0.01915 0.02842 0.05043 114 2S 0.00008 0.00950 0.02508 0.04737 0.06333 115 19 H 1S -0.02006 0.00242 -0.00276 -0.01434 -0.01552 116 2S -0.02270 0.00359 -0.00253 -0.01404 -0.01390 111 112 113 114 115 111 17 H 1S 0.21282 112 2S 0.15725 0.13029 113 18 H 1S -0.02335 -0.04226 0.20994 114 2S -0.04008 -0.03929 0.15019 0.12091 115 19 H 1S -0.01974 -0.03865 -0.01923 -0.03735 0.20881 116 2S -0.03137 -0.03189 -0.03230 -0.03265 0.13841 116 116 2S 0.10119 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05104 2 2S -0.01157 0.29778 3 2PX 0.00000 0.00000 0.40582 4 2PY 0.00000 0.00000 0.00000 0.37853 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40966 6 3S -0.03378 0.23281 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11400 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08947 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11324 10 4XX -0.00146 -0.00014 0.00000 0.00000 0.00000 11 4YY -0.00131 -0.00291 0.00000 0.00000 0.00000 12 4ZZ -0.00148 0.00008 0.00000 0.00000 0.00000 13 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00016 -0.00018 -0.00102 -0.00005 17 2S -0.00015 0.00413 0.00372 0.02118 0.00124 18 2PX -0.00015 0.00292 -0.00058 0.01058 0.00070 19 2PY -0.00099 0.01982 0.01170 0.05153 0.00415 20 2PZ -0.00007 0.00138 0.00085 0.00456 -0.00040 21 3S 0.00009 0.00126 0.00547 0.02856 0.00102 22 3PX -0.00020 0.00229 0.00054 0.00571 0.00054 23 3PY -0.00120 0.01555 0.00772 0.01827 0.00418 24 3PZ -0.00014 0.00130 0.00060 0.00304 0.00117 25 4XX 0.00000 -0.00024 -0.00003 -0.00064 0.00002 26 4YY -0.00008 0.00182 0.00107 0.00040 0.00045 27 4ZZ 0.00000 -0.00025 -0.00009 -0.00042 0.00003 28 4XY -0.00003 0.00061 0.00017 0.00105 0.00010 29 4XZ -0.00000 0.00002 -0.00000 0.00009 0.00013 30 4YZ -0.00001 0.00023 0.00012 0.00048 0.00061 31 3 C 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 32 2S 0.00000 -0.00003 -0.00001 -0.00015 0.00000 33 2PX -0.00000 -0.00000 -0.00000 -0.00004 0.00000 34 2PY 0.00000 -0.00015 -0.00001 -0.00054 -0.00000 35 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00002 36 3S 0.00006 -0.00086 -0.00046 -0.00295 0.00001 37 3PX -0.00000 0.00005 0.00001 -0.00040 0.00000 38 3PY 0.00014 -0.00186 -0.00009 -0.00440 -0.00000 39 3PZ 0.00000 -0.00000 0.00000 0.00000 -0.00048 40 4XX 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 41 4YY -0.00000 0.00002 -0.00000 0.00012 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 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 47 2S -0.00000 0.00008 0.00000 0.00032 0.00000 48 5 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 49 2S 0.00000 -0.00010 0.00016 -0.00038 0.00001 50 6 H 1S 0.00000 -0.00000 0.00000 -0.00001 -0.00000 51 2S 0.00000 -0.00011 0.00007 -0.00034 0.00014 52 7 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00004 -0.00011 -0.00008 -0.00001 54 2PX 0.00000 -0.00006 -0.00010 -0.00015 -0.00002 55 2PY 0.00000 -0.00006 -0.00013 -0.00006 -0.00000 56 2PZ 0.00000 -0.00000 -0.00004 -0.00002 -0.00000 57 3S 0.00006 -0.00097 -0.00312 -0.00139 -0.00046 58 3PX 0.00004 -0.00060 -0.00105 -0.00177 -0.00030 59 3PY 0.00005 -0.00047 -0.00076 0.00019 0.00019 60 3PZ 0.00000 -0.00005 -0.00070 -0.00037 -0.00016 61 4XX -0.00000 0.00000 0.00001 0.00002 -0.00000 62 4YY -0.00000 0.00001 0.00002 0.00001 -0.00000 63 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 64 4XY -0.00000 0.00001 0.00004 0.00005 0.00000 65 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 66 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 67 8 C 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 68 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 69 2PX 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 70 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 71 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 72 3S 0.00000 -0.00016 -0.00064 -0.00001 0.00000 73 3PX 0.00000 -0.00012 0.00003 -0.00017 0.00000 74 3PY -0.00000 0.00006 0.00020 -0.00004 -0.00000 75 3PZ -0.00000 0.00000 0.00001 -0.00000 -0.00006 76 4XX -0.00000 -0.00000 0.00000 -0.00000 0.00000 77 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 78 4ZZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 79 4XY -0.00000 0.00000 0.00000 -0.00000 0.00000 80 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 81 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 82 9 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 83 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 84 2PX -0.00000 0.00000 0.00000 0.00000 -0.00000 85 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 86 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00000 0.00001 0.00004 0.00000 -0.00000 88 3PX -0.00000 0.00002 0.00006 0.00003 -0.00000 89 3PY -0.00000 0.00000 0.00002 -0.00001 -0.00000 90 3PZ -0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX -0.00000 0.00000 -0.00000 0.00000 -0.00000 92 4YY -0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 94 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 95 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 96 4YZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 97 10 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 98 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 99 11 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 100 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 101 12 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 102 2S -0.00000 -0.00000 -0.00001 0.00000 0.00001 103 13 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 104 2S -0.00000 0.00002 0.00027 -0.00000 0.00004 105 14 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 106 2S -0.00000 0.00009 0.00013 0.00024 0.00000 107 15 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 108 2S 0.00001 -0.00017 -0.00027 -0.00037 0.00037 109 16 H 1S 0.00000 -0.00013 -0.00006 -0.00019 -0.00025 110 2S 0.00013 -0.00216 -0.00104 -0.00259 -0.00424 111 17 H 1S -0.00171 0.02731 0.04001 0.05185 0.00561 112 2S -0.00057 0.01012 0.02417 0.03135 0.00343 113 18 H 1S -0.00171 0.02741 0.00450 0.00034 0.09212 114 2S -0.00060 0.01042 0.00260 0.00020 0.05388 115 19 H 1S -0.00175 0.02848 0.06947 0.00202 0.02617 116 2S -0.00077 0.01266 0.03725 0.00122 0.01400 6 7 8 9 10 6 3S 0.29963 7 3PX 0.00000 0.10050 8 3PY 0.00000 0.00000 0.06720 9 3PZ 0.00000 0.00000 0.00000 0.09721 10 4XX 0.00059 0.00000 0.00000 0.00000 0.00092 11 4YY -0.00262 0.00000 0.00000 0.00000 -0.00002 12 4ZZ 0.00137 0.00000 0.00000 0.00000 -0.00008 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 0.00037 -0.00020 -0.00111 -0.00007 0.00000 17 2S 0.00066 0.00283 0.01531 0.00107 -0.00023 18 2PX 0.00314 -0.00249 0.00571 0.00047 -0.00002 19 2PY 0.02221 0.00670 0.01733 0.00230 -0.00036 20 2PZ 0.00210 0.00069 0.00244 -0.00122 0.00001 21 3S -0.01434 0.00451 0.02168 0.00071 -0.00102 22 3PX 0.00281 -0.00058 0.00395 0.00046 -0.00017 23 3PY 0.01425 0.00534 0.00413 0.00317 -0.00031 24 3PZ 0.00193 0.00060 0.00212 0.00083 -0.00006 25 4XX -0.00076 -0.00038 -0.00082 0.00003 0.00001 26 4YY 0.00318 0.00092 0.00049 0.00034 -0.00001 27 4ZZ -0.00104 -0.00023 -0.00072 -0.00017 -0.00000 28 4XY 0.00037 0.00032 0.00015 0.00003 -0.00000 29 4XZ 0.00000 0.00000 0.00002 0.00010 0.00000 30 4YZ 0.00014 0.00004 0.00008 0.00052 -0.00002 31 3 C 1S 0.00005 0.00001 0.00011 -0.00000 0.00000 32 2S -0.00085 -0.00017 -0.00154 0.00000 -0.00000 33 2PX 0.00024 -0.00002 -0.00023 0.00000 0.00000 34 2PY -0.00401 0.00006 -0.00465 -0.00001 -0.00000 35 2PZ -0.00001 0.00000 -0.00001 -0.00049 0.00000 36 3S -0.00371 -0.00130 -0.00647 0.00002 0.00001 37 3PX 0.00082 0.00019 -0.00054 0.00001 -0.00000 38 3PY -0.00995 0.00003 -0.00802 -0.00001 -0.00005 39 3PZ -0.00002 0.00001 -0.00001 -0.00193 0.00000 40 4XX -0.00006 0.00000 -0.00019 -0.00000 0.00000 41 4YY 0.00037 -0.00002 0.00075 0.00000 -0.00000 42 4ZZ -0.00008 0.00001 -0.00011 -0.00000 0.00000 43 4XY -0.00003 0.00000 -0.00003 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 45 4YZ 0.00000 -0.00000 0.00000 0.00001 0.00000 46 4 H 1S 0.00010 -0.00000 0.00019 0.00000 0.00000 47 2S 0.00145 -0.00000 0.00227 0.00002 -0.00000 48 5 H 1S -0.00034 -0.00021 -0.00027 -0.00014 0.00000 49 2S -0.00107 0.00023 -0.00085 -0.00022 0.00004 50 6 H 1S -0.00045 0.00012 -0.00046 -0.00015 0.00000 51 2S -0.00225 0.00058 -0.00143 0.00013 0.00000 52 7 C 1S 0.00006 0.00009 0.00007 0.00001 -0.00000 53 2S -0.00102 -0.00138 -0.00113 -0.00016 0.00001 54 2PX -0.00071 -0.00078 -0.00136 -0.00009 0.00002 55 2PY -0.00129 -0.00138 -0.00057 0.00001 0.00002 56 2PZ -0.00000 -0.00033 -0.00013 -0.00017 0.00000 57 3S -0.00407 -0.00801 -0.00359 -0.00117 0.00029 58 3PX -0.00092 -0.00157 -0.00323 -0.00050 0.00021 59 3PY -0.00172 -0.00170 0.00001 0.00037 0.00010 60 3PZ 0.00008 -0.00129 -0.00053 -0.00074 0.00006 61 4XX 0.00004 0.00009 0.00007 -0.00000 -0.00000 62 4YY 0.00015 0.00021 0.00015 -0.00000 -0.00000 63 4ZZ -0.00008 -0.00010 -0.00010 0.00000 0.00000 64 4XY 0.00010 0.00014 0.00014 0.00001 -0.00000 65 4XZ -0.00001 -0.00001 -0.00002 0.00000 0.00000 66 4YZ -0.00000 0.00000 0.00001 0.00001 0.00000 67 8 C 1S 0.00000 0.00001 -0.00000 -0.00000 -0.00000 68 2S -0.00005 -0.00026 0.00003 -0.00000 0.00000 69 2PX -0.00037 -0.00076 -0.00003 -0.00000 0.00000 70 2PY -0.00001 -0.00006 -0.00005 -0.00000 0.00000 71 2PZ 0.00000 0.00001 -0.00000 -0.00002 0.00000 72 3S -0.00110 -0.00335 -0.00000 0.00001 0.00003 73 3PX -0.00143 -0.00043 -0.00037 -0.00000 0.00003 74 3PY 0.00027 0.00068 -0.00036 -0.00000 -0.00001 75 3PZ 0.00002 0.00003 -0.00001 -0.00027 0.00000 76 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 77 4YY 0.00000 0.00001 0.00000 -0.00000 -0.00000 78 4ZZ -0.00000 -0.00001 0.00000 -0.00000 -0.00000 79 4XY 0.00000 0.00001 -0.00000 0.00000 -0.00000 80 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 82 9 C 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 83 2S 0.00000 0.00001 -0.00000 0.00000 -0.00000 84 2PX 0.00001 0.00004 0.00002 -0.00000 -0.00000 85 2PY 0.00000 0.00001 -0.00001 0.00000 -0.00000 86 2PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 87 3S 0.00015 0.00058 0.00003 -0.00000 -0.00000 88 3PX 0.00023 0.00065 0.00027 -0.00002 -0.00001 89 3PY 0.00007 0.00020 -0.00005 0.00000 -0.00000 90 3PZ 0.00000 0.00001 0.00001 0.00002 -0.00000 91 4XX 0.00000 -0.00000 0.00000 -0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 94 4XY -0.00000 -0.00000 -0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 96 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 97 10 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 98 2S -0.00001 -0.00003 -0.00001 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 100 2S -0.00000 -0.00001 -0.00001 -0.00000 0.00000 101 12 H 1S 0.00001 0.00001 0.00000 -0.00000 0.00000 102 2S 0.00012 0.00004 0.00000 0.00005 -0.00000 103 13 H 1S -0.00017 -0.00033 0.00001 -0.00004 -0.00000 104 2S -0.00053 0.00050 0.00001 0.00012 -0.00001 105 14 H 1S 0.00005 0.00006 0.00011 -0.00000 -0.00000 106 2S 0.00104 0.00095 0.00163 0.00002 -0.00001 107 15 H 1S -0.00024 -0.00008 -0.00019 -0.00011 0.00000 108 2S -0.00123 -0.00080 -0.00107 0.00097 -0.00001 109 16 H 1S -0.00256 -0.00089 -0.00174 -0.00190 -0.00000 110 2S -0.00795 -0.00256 -0.00443 -0.00802 -0.00011 111 17 H 1S 0.03609 0.02909 0.03127 0.00351 0.00064 112 2S 0.01054 0.02693 0.02997 0.00336 0.00067 113 18 H 1S 0.04075 0.00212 -0.00007 0.06263 -0.00085 114 2S 0.01805 0.00217 -0.00003 0.05702 -0.00192 115 19 H 1S 0.03938 0.04847 0.00122 0.01871 0.00333 116 2S 0.01870 0.04115 0.00118 0.01559 0.00293 11 12 13 14 15 11 4YY 0.00116 12 4ZZ -0.00023 0.00160 13 4XY 0.00000 -0.00000 0.00114 14 4XZ -0.00000 -0.00000 0.00000 0.00086 15 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00036 16 2 C 1S -0.00008 0.00000 -0.00003 -0.00000 -0.00001 17 2S 0.00182 -0.00025 0.00059 0.00004 0.00023 18 2PX 0.00097 -0.00013 0.00009 0.00000 0.00007 19 2PY 0.00030 -0.00051 0.00135 0.00010 0.00040 20 2PZ 0.00039 0.00003 0.00009 0.00011 0.00049 21 3S 0.00271 -0.00070 0.00030 0.00004 0.00017 22 3PX 0.00053 -0.00027 0.00009 0.00003 -0.00000 23 3PY 0.00045 -0.00138 0.00020 0.00002 0.00005 24 3PZ 0.00025 -0.00013 0.00002 0.00005 0.00028 25 4XX -0.00005 0.00000 -0.00000 0.00000 -0.00002 26 4YY 0.00008 -0.00005 -0.00008 -0.00000 -0.00003 27 4ZZ -0.00004 0.00002 0.00000 -0.00000 -0.00001 28 4XY -0.00009 0.00001 -0.00001 0.00000 0.00001 29 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00002 30 4YZ -0.00002 -0.00001 0.00002 -0.00002 -0.00003 31 3 C 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 32 2S 0.00001 -0.00000 0.00000 -0.00000 -0.00000 33 2PX 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 34 2PY 0.00009 -0.00000 0.00002 0.00000 -0.00000 35 2PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 36 3S 0.00022 -0.00009 0.00005 -0.00000 -0.00000 37 3PX 0.00007 -0.00002 -0.00003 -0.00000 -0.00000 38 3PY 0.00044 -0.00007 0.00010 -0.00000 -0.00000 39 3PZ -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 47 2S -0.00001 0.00000 -0.00000 0.00000 0.00000 48 5 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 49 2S -0.00004 -0.00000 -0.00000 0.00000 -0.00000 50 6 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00005 0.00004 0.00000 0.00000 -0.00001 52 7 C 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 53 2S -0.00000 -0.00000 0.00001 0.00000 0.00000 54 2PX 0.00000 -0.00000 0.00003 0.00000 0.00001 55 2PY -0.00000 -0.00000 0.00001 0.00000 0.00000 56 2PZ -0.00000 0.00000 0.00001 -0.00000 -0.00000 57 3S -0.00013 -0.00005 0.00010 0.00004 0.00002 58 3PX -0.00002 -0.00010 0.00009 0.00003 0.00004 59 3PY -0.00004 0.00001 0.00007 0.00001 0.00000 60 3PZ -0.00004 0.00000 0.00003 -0.00002 -0.00002 61 4XX 0.00000 -0.00000 -0.00000 0.00000 0.00000 62 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 63 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 64 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 65 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 C 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 68 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 69 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 70 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 71 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 72 3S -0.00000 0.00000 0.00000 -0.00000 -0.00000 73 3PX 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 74 3PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 75 3PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 76 4XX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 77 4YY 0.00000 -0.00000 -0.00000 0.00000 0.00000 78 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 79 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 82 9 C 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 83 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 84 2PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 85 2PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 86 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 87 3S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 88 3PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 -0.00000 0.00000 -0.00000 90 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 91 4XX -0.00000 0.00000 -0.00000 -0.00000 0.00000 92 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 93 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 94 4XY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 95 4XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 96 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 97 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 100 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 101 12 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 102 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 103 13 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 104 2S 0.00000 -0.00000 -0.00000 0.00001 0.00000 105 14 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 106 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 107 15 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 108 2S -0.00003 0.00006 -0.00001 -0.00001 -0.00001 109 16 H 1S -0.00001 0.00004 0.00001 0.00002 0.00006 110 2S -0.00034 0.00067 -0.00000 0.00009 0.00020 111 17 H 1S 0.00140 -0.00088 0.00363 0.00034 0.00050 112 2S 0.00200 -0.00211 0.00073 0.00007 0.00010 113 18 H 1S -0.00094 0.00667 0.00000 0.00067 0.00008 114 2S -0.00214 0.00538 0.00000 0.00015 0.00002 115 19 H 1S -0.00090 -0.00018 0.00023 0.00298 0.00011 116 2S -0.00178 -0.00038 0.00005 0.00053 0.00002 16 17 18 19 20 16 2 C 1S 2.05144 17 2S -0.01214 0.31433 18 2PX 0.00000 0.00000 0.35091 19 2PY 0.00000 0.00000 0.00000 0.40910 20 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.40116 21 3S -0.03547 0.23346 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07536 0.00000 -0.00000 23 3PY 0.00000 0.00000 0.00000 0.10634 -0.00000 24 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.08903 25 4XX -0.00111 -0.00509 0.00000 0.00000 0.00000 26 4YY -0.00115 -0.00427 0.00000 0.00000 0.00000 27 4ZZ -0.00135 -0.00081 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 -0.00014 -0.00051 -0.00061 -0.00006 32 2S -0.00015 0.00392 0.01019 0.01231 0.00125 33 2PX -0.00055 0.01155 0.00966 0.02433 0.00238 34 2PY -0.00063 0.01319 0.02317 0.01627 0.00256 35 2PZ -0.00005 0.00108 0.00213 0.00230 -0.00033 36 3S 0.00034 0.00054 0.01190 0.01361 0.00187 37 3PX -0.00064 0.00869 -0.00034 0.01353 0.00159 38 3PY -0.00074 0.00991 0.01210 0.00209 0.00109 39 3PZ -0.00006 0.00091 0.00130 0.00118 -0.00105 40 4XX -0.00001 0.00025 -0.00042 0.00090 0.00010 41 4YY -0.00002 0.00060 0.00102 -0.00071 0.00015 42 4ZZ 0.00000 -0.00024 -0.00036 -0.00030 0.00003 43 4XY -0.00007 0.00135 0.00064 0.00105 0.00018 44 4XZ -0.00001 0.00011 0.00004 0.00019 0.00034 45 4YZ -0.00001 0.00013 0.00015 0.00011 0.00031 46 4 H 1S 0.00000 -0.00011 -0.00005 -0.00045 0.00000 47 2S 0.00010 -0.00172 -0.00055 -0.00641 0.00000 48 5 H 1S 0.00000 -0.00015 -0.00029 -0.00009 -0.00000 49 2S 0.00015 -0.00241 -0.00427 -0.00095 -0.00008 50 6 H 1S 0.00000 -0.00012 -0.00019 -0.00012 -0.00021 51 2S 0.00009 -0.00202 -0.00225 -0.00144 -0.00369 52 7 C 1S 0.00000 -0.00013 -0.00092 -0.00003 -0.00031 53 2S -0.00013 0.00364 0.01974 0.00076 0.00698 54 2PX -0.00064 0.01406 0.02943 0.00217 0.01846 55 2PY -0.00004 0.00084 0.00282 -0.00004 0.00104 56 2PZ -0.00025 0.00568 0.02032 0.00080 0.00142 57 3S 0.00064 -0.00149 0.03138 0.00114 0.01298 58 3PX -0.00059 0.01103 0.01055 0.00180 0.01638 59 3PY -0.00004 0.00054 0.00166 0.00115 0.00099 60 3PZ -0.00026 0.00481 0.01791 0.00086 -0.00303 61 4XX -0.00004 0.00108 -0.00141 0.00020 0.00135 62 4YY 0.00000 -0.00019 -0.00027 0.00002 0.00002 63 4ZZ -0.00000 -0.00011 0.00020 0.00003 -0.00031 64 4XY -0.00000 0.00008 0.00006 0.00075 0.00005 65 4XZ -0.00005 0.00090 0.00122 0.00012 -0.00008 66 4YZ -0.00000 0.00004 0.00010 0.00018 0.00000 67 8 C 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 68 2S 0.00000 -0.00001 -0.00008 -0.00001 0.00000 69 2PX 0.00000 -0.00006 -0.00020 -0.00005 0.00001 70 2PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 71 2PZ 0.00000 -0.00000 -0.00001 0.00000 -0.00000 72 3S 0.00002 -0.00024 -0.00050 -0.00047 0.00012 73 3PX 0.00006 -0.00108 -0.00238 -0.00066 0.00006 74 3PY -0.00001 0.00019 0.00063 0.00014 -0.00004 75 3PZ 0.00001 -0.00008 0.00002 0.00006 0.00001 76 4XX -0.00000 0.00000 0.00005 0.00000 0.00000 77 4YY 0.00000 -0.00000 -0.00001 -0.00000 0.00000 78 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 79 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 80 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 82 9 C 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 83 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 84 2PX 0.00000 -0.00001 -0.00007 -0.00000 -0.00000 85 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 87 3S -0.00000 0.00003 -0.00061 -0.00005 0.00001 88 3PX 0.00001 -0.00021 -0.00317 -0.00009 -0.00001 89 3PY -0.00000 0.00003 0.00020 0.00001 -0.00000 90 3PZ 0.00000 -0.00000 0.00002 0.00000 0.00001 91 4XX 0.00000 -0.00000 -0.00000 0.00000 0.00000 92 4YY -0.00000 0.00000 0.00000 -0.00000 0.00000 93 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 94 4XY -0.00000 0.00000 -0.00000 -0.00000 0.00000 95 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 96 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 97 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00000 0.00000 0.00003 0.00001 -0.00000 99 11 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 100 2S -0.00000 0.00002 0.00007 0.00001 0.00004 101 12 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 102 2S -0.00000 0.00003 0.00014 0.00002 -0.00003 103 13 H 1S 0.00000 -0.00001 -0.00005 -0.00000 0.00000 104 2S 0.00001 -0.00029 -0.00110 0.00002 0.00024 105 14 H 1S 0.00000 -0.00010 -0.00009 -0.00024 -0.00000 106 2S 0.00009 -0.00160 -0.00209 -0.00406 -0.00019 107 15 H 1S 0.00000 -0.00009 -0.00012 0.00000 -0.00030 108 2S 0.00006 -0.00127 -0.00062 0.00005 -0.00555 109 16 H 1S -0.00171 0.02704 0.00476 0.00018 0.09365 110 2S -0.00052 0.00715 0.00294 0.00011 0.05771 111 17 H 1S 0.00000 -0.00010 0.00000 -0.00049 0.00000 112 2S 0.00010 -0.00166 -0.00006 -0.00708 0.00000 113 18 H 1S 0.00000 -0.00013 -0.00008 -0.00022 -0.00022 114 2S 0.00010 -0.00210 -0.00094 -0.00259 -0.00374 115 19 H 1S 0.00000 -0.00015 -0.00015 -0.00024 -0.00000 116 2S 0.00016 -0.00252 -0.00242 -0.00281 -0.00008 21 22 23 24 25 21 3S 0.30144 22 3PX 0.00000 0.05768 23 3PY 0.00000 0.00000 0.09163 24 3PZ 0.00000 -0.00000 -0.00000 0.06295 25 4XX -0.00568 0.00000 0.00000 0.00000 0.00137 26 4YY -0.00326 0.00000 0.00000 0.00000 -0.00009 27 4ZZ 0.00194 0.00000 0.00000 0.00000 -0.00011 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 0.00013 -0.00064 -0.00076 -0.00012 -0.00001 32 2S 0.00090 0.00788 0.01017 0.00113 0.00022 33 2PX 0.01538 -0.00025 0.01748 0.00163 -0.00081 34 2PY 0.01787 0.01432 0.00190 0.00177 0.00061 35 2PZ 0.00061 0.00209 0.00268 0.00119 0.00013 36 3S -0.01308 0.00849 0.00883 0.00178 0.00052 37 3PX 0.01211 -0.00423 0.01227 0.00141 -0.00100 38 3PY 0.01412 0.00960 -0.00367 0.00106 0.00070 39 3PZ 0.00028 0.00165 0.00197 0.00086 0.00013 40 4XX 0.00003 -0.00018 0.00078 0.00000 0.00004 41 4YY 0.00110 0.00068 -0.00042 0.00012 -0.00012 42 4ZZ -0.00061 -0.00093 -0.00092 -0.00012 0.00000 43 4XY 0.00080 0.00001 0.00007 0.00005 -0.00002 44 4XZ 0.00010 -0.00000 0.00005 0.00017 -0.00002 45 4YZ 0.00010 0.00002 0.00001 0.00018 -0.00000 46 4 H 1S -0.00234 -0.00065 -0.00169 -0.00001 -0.00001 47 2S -0.00616 -0.00132 -0.00799 -0.00001 -0.00024 48 5 H 1S -0.00308 -0.00025 -0.00114 0.00014 0.00010 49 2S -0.00999 -0.00314 -0.00232 0.00017 0.00077 50 6 H 1S -0.00132 -0.00262 -0.00254 -0.00060 -0.00000 51 2S -0.00262 -0.00665 -0.00503 -0.00450 -0.00010 52 7 C 1S 0.00050 -0.00061 -0.00000 -0.00049 -0.00006 53 2S -0.00223 0.01105 0.00032 0.00544 0.00149 54 2PX 0.00909 0.00704 0.00112 0.00657 0.00079 55 2PY 0.00121 0.00161 -0.00177 0.00048 0.00022 56 2PZ 0.00037 0.00748 0.00002 -0.00215 0.00152 57 3S -0.03000 0.01387 0.00031 0.00946 0.00382 58 3PX -0.00024 0.00046 0.00114 0.00817 0.00102 59 3PY 0.00060 0.00098 -0.00162 0.00059 0.00018 60 3PZ -0.00538 0.00796 0.00029 -0.00382 0.00169 61 4XX 0.00159 -0.00119 0.00017 0.00110 0.00000 62 4YY -0.00087 -0.00053 -0.00013 0.00007 -0.00000 63 4ZZ 0.00029 0.00072 0.00008 -0.00068 -0.00006 64 4XY 0.00003 0.00001 0.00060 0.00001 -0.00001 65 4XZ 0.00049 0.00017 0.00004 0.00007 -0.00002 66 4YZ 0.00002 0.00003 0.00015 -0.00000 0.00000 67 8 C 1S 0.00001 0.00006 0.00001 -0.00001 -0.00000 68 2S -0.00033 -0.00100 -0.00006 0.00006 0.00000 69 2PX -0.00110 -0.00131 -0.00012 0.00010 0.00003 70 2PY 0.00007 -0.00041 0.00004 0.00004 0.00000 71 2PZ -0.00010 0.00007 0.00010 -0.00001 -0.00000 72 3S -0.00100 -0.00073 -0.00114 0.00025 0.00007 73 3PX -0.00247 -0.00240 -0.00066 0.00025 0.00020 74 3PY 0.00063 0.00076 0.00063 -0.00005 0.00002 75 3PZ -0.00024 0.00034 0.00028 0.00010 -0.00000 76 4XX 0.00003 0.00036 0.00002 0.00001 0.00000 77 4YY -0.00001 -0.00017 -0.00000 0.00001 0.00000 78 4ZZ -0.00001 -0.00005 -0.00001 -0.00000 -0.00000 79 4XY -0.00002 -0.00003 0.00001 0.00000 0.00000 80 4XZ 0.00000 0.00001 0.00000 0.00001 -0.00000 81 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 82 9 C 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 83 2S 0.00008 -0.00010 0.00002 0.00001 -0.00000 84 2PX -0.00041 -0.00235 -0.00007 0.00001 0.00000 85 2PY 0.00002 0.00006 0.00000 0.00000 -0.00000 86 2PZ -0.00002 -0.00001 0.00000 0.00003 -0.00000 87 3S 0.00034 -0.00224 -0.00019 0.00008 -0.00003 88 3PX -0.00091 -0.00769 -0.00025 0.00003 -0.00006 89 3PY 0.00009 0.00046 0.00002 -0.00000 -0.00001 90 3PZ -0.00007 -0.00002 0.00001 0.00023 0.00000 91 4XX -0.00003 -0.00006 -0.00001 0.00000 0.00000 92 4YY 0.00000 0.00002 -0.00000 -0.00000 -0.00000 93 4ZZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 94 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 97 10 H 1S 0.00001 0.00004 0.00000 0.00000 0.00000 98 2S 0.00014 0.00049 0.00003 -0.00001 0.00000 99 11 H 1S -0.00007 -0.00014 0.00002 0.00000 -0.00000 100 2S -0.00026 -0.00001 0.00018 0.00022 -0.00000 101 12 H 1S 0.00002 0.00000 -0.00004 -0.00001 -0.00000 102 2S 0.00014 0.00046 -0.00010 -0.00018 -0.00000 103 13 H 1S -0.00038 -0.00011 0.00045 0.00005 -0.00000 104 2S -0.00019 -0.00016 0.00098 0.00051 -0.00007 105 14 H 1S -0.00214 -0.00162 -0.00245 0.00002 0.00000 106 2S -0.00489 -0.00304 -0.00791 -0.00013 -0.00024 107 15 H 1S 0.00001 -0.00041 0.00005 -0.00232 -0.00001 108 2S 0.00099 0.00107 0.00021 -0.00923 -0.00022 109 16 H 1S 0.04568 0.00544 0.00016 0.05235 -0.00093 110 2S 0.02800 0.00535 0.00016 0.04894 -0.00180 111 17 H 1S -0.00199 0.00007 -0.00327 -0.00002 -0.00000 112 2S -0.00513 0.00001 -0.01103 -0.00002 -0.00006 113 18 H 1S -0.00165 -0.00076 -0.00382 -0.00059 -0.00000 114 2S -0.00360 -0.00246 -0.00793 -0.00449 -0.00006 115 19 H 1S -0.00330 0.00045 -0.00172 0.00015 0.00004 116 2S -0.01054 -0.00103 -0.00442 0.00020 0.00052 26 27 28 29 30 26 4YY 0.00167 27 4ZZ -0.00026 0.00170 28 4XY 0.00000 -0.00000 0.00105 29 4XZ 0.00000 -0.00000 0.00000 0.00104 30 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00057 31 3 C 1S -0.00003 0.00000 -0.00008 -0.00001 -0.00001 32 2S 0.00060 -0.00024 0.00139 0.00009 0.00014 33 2PX 0.00143 -0.00025 0.00051 0.00008 0.00023 34 2PY -0.00070 -0.00022 0.00098 0.00018 0.00016 35 2PZ 0.00020 0.00003 0.00021 0.00040 0.00038 36 3S 0.00141 -0.00107 0.00086 0.00004 0.00009 37 3PX 0.00159 -0.00057 0.00001 0.00000 0.00007 38 3PY -0.00072 -0.00031 0.00007 0.00005 0.00001 39 3PZ 0.00017 -0.00015 0.00006 0.00031 0.00032 40 4XX -0.00009 -0.00001 0.00001 -0.00002 -0.00001 41 4YY 0.00007 -0.00003 -0.00003 -0.00001 -0.00001 42 4ZZ -0.00003 0.00002 -0.00001 -0.00001 -0.00000 43 4XY -0.00005 -0.00001 0.00003 0.00001 0.00002 44 4XZ -0.00000 -0.00001 0.00000 -0.00003 -0.00001 45 4YZ -0.00002 -0.00000 0.00001 -0.00002 -0.00000 46 4 H 1S 0.00010 -0.00000 0.00000 -0.00000 -0.00000 47 2S 0.00074 -0.00009 -0.00006 -0.00000 -0.00000 48 5 H 1S -0.00001 -0.00000 0.00002 0.00001 0.00000 49 2S -0.00023 -0.00010 -0.00001 0.00004 0.00001 50 6 H 1S -0.00001 0.00003 0.00000 0.00004 0.00003 51 2S -0.00030 0.00056 -0.00004 0.00020 0.00009 52 7 C 1S 0.00000 -0.00000 -0.00001 -0.00006 -0.00000 53 2S -0.00029 -0.00008 0.00017 0.00128 0.00006 54 2PX -0.00051 -0.00027 0.00024 0.00163 0.00013 55 2PY 0.00002 -0.00000 0.00051 0.00015 0.00011 56 2PZ -0.00018 -0.00022 0.00018 0.00009 0.00000 57 3S -0.00135 -0.00079 0.00015 0.00104 0.00004 58 3PX -0.00077 -0.00092 0.00003 0.00028 0.00005 59 3PY -0.00007 -0.00007 0.00032 0.00005 0.00012 60 3PZ -0.00057 -0.00056 0.00007 -0.00008 -0.00000 61 4XX 0.00003 -0.00014 -0.00003 -0.00004 0.00000 62 4YY 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 63 4ZZ -0.00002 0.00003 -0.00001 -0.00001 -0.00000 64 4XY -0.00000 -0.00000 -0.00006 0.00000 0.00001 65 4XZ -0.00003 0.00001 0.00001 0.00002 0.00000 66 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 67 8 C 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 68 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 69 2PX -0.00000 -0.00000 0.00002 -0.00000 0.00000 70 2PY -0.00000 -0.00000 0.00000 0.00000 0.00000 71 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 72 3S -0.00001 -0.00003 0.00003 0.00000 -0.00000 73 3PX 0.00002 -0.00012 0.00013 -0.00001 0.00000 74 3PY -0.00002 0.00003 -0.00001 0.00000 0.00000 75 3PZ -0.00000 0.00000 -0.00001 0.00000 -0.00000 76 4XX -0.00000 -0.00000 -0.00000 0.00000 0.00000 77 4YY 0.00000 -0.00000 0.00000 -0.00000 0.00000 78 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 79 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 81 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 82 9 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 84 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 85 2PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 86 2PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 87 3S 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 88 3PX 0.00007 -0.00004 -0.00001 -0.00001 -0.00000 89 3PY -0.00000 0.00001 -0.00001 0.00000 -0.00000 90 3PZ -0.00000 0.00000 0.00000 -0.00001 -0.00000 91 4XX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 92 4YY 0.00000 0.00000 -0.00000 0.00000 -0.00000 93 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 95 4XZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 96 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 97 10 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 98 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 100 2S -0.00000 0.00001 -0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 102 2S -0.00000 0.00000 -0.00001 -0.00000 0.00000 103 13 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 104 2S 0.00002 0.00002 0.00002 0.00001 0.00000 105 14 H 1S 0.00002 -0.00000 0.00007 0.00000 0.00001 106 2S 0.00045 -0.00011 0.00021 -0.00003 -0.00001 107 15 H 1S -0.00000 0.00004 -0.00000 0.00002 0.00000 108 2S -0.00013 0.00062 -0.00000 -0.00006 -0.00000 109 16 H 1S -0.00117 0.00676 0.00000 0.00113 0.00004 110 2S -0.00284 0.00614 0.00000 0.00025 0.00001 111 17 H 1S 0.00008 -0.00000 0.00001 0.00000 -0.00000 112 2S 0.00046 -0.00009 0.00004 0.00000 -0.00001 113 18 H 1S -0.00001 0.00003 0.00001 0.00002 0.00006 114 2S -0.00038 0.00057 0.00000 0.00010 0.00019 115 19 H 1S 0.00000 -0.00000 0.00007 0.00000 0.00001 116 2S -0.00017 -0.00010 0.00019 0.00002 0.00002 31 32 33 34 35 31 3 C 1S 2.05113 32 2S -0.01160 0.29820 33 2PX 0.00000 0.00000 0.39486 34 2PY 0.00000 0.00000 -0.00000 0.38832 35 2PZ 0.00000 0.00000 0.00000 -0.00000 0.41046 36 3S -0.03391 0.23362 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10699 -0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00000 0.09703 -0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11263 40 4XX -0.00140 -0.00124 0.00000 0.00000 0.00000 41 4YY -0.00137 -0.00179 0.00000 0.00000 0.00000 42 4ZZ -0.00148 0.00011 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 H 1S -0.00171 0.02745 0.01156 0.07842 0.00730 47 2S -0.00061 0.01050 0.00685 0.04716 0.00441 48 5 H 1S -0.00175 0.02857 0.06985 0.00318 0.02462 49 2S -0.00079 0.01284 0.03763 0.00156 0.01322 50 6 H 1S -0.00171 0.02735 0.00433 0.00000 0.09271 51 2S -0.00057 0.01000 0.00257 -0.00000 0.05431 52 7 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00005 -0.00023 -0.00002 -0.00001 54 2PX 0.00000 -0.00011 -0.00025 -0.00005 -0.00002 55 2PY 0.00000 -0.00002 -0.00005 0.00001 0.00001 56 2PZ 0.00000 -0.00001 -0.00008 -0.00001 -0.00000 57 3S 0.00007 -0.00137 -0.00571 0.00003 -0.00054 58 3PX 0.00007 -0.00063 -0.00161 -0.00041 -0.00009 59 3PY 0.00002 -0.00024 -0.00015 -0.00021 0.00025 60 3PZ 0.00001 -0.00017 -0.00110 -0.00007 0.00007 61 4XX -0.00000 0.00002 0.00010 0.00003 0.00000 62 4YY 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 63 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 64 4XY -0.00000 0.00001 0.00004 0.00000 0.00000 65 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 66 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 67 8 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 68 2S -0.00000 0.00000 0.00000 0.00000 0.00000 69 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 70 2PY -0.00000 0.00000 0.00000 0.00000 -0.00000 71 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 72 3S -0.00000 0.00001 0.00003 0.00000 -0.00000 73 3PX -0.00000 0.00003 0.00009 0.00002 -0.00000 74 3PY -0.00000 0.00001 0.00002 -0.00000 -0.00000 75 3PZ -0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 77 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 78 4ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 79 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 80 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 81 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 82 9 C 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 83 2S -0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX -0.00000 0.00000 0.00000 0.00000 -0.00000 85 2PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 86 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00000 0.00000 0.00001 0.00000 0.00000 88 3PX -0.00000 0.00001 0.00008 0.00001 -0.00000 89 3PY -0.00000 0.00000 0.00001 -0.00000 -0.00000 90 3PZ -0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX -0.00000 0.00000 0.00000 0.00000 -0.00000 92 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 93 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 94 4XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 95 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 97 10 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 98 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 99 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 101 12 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 102 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 103 13 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00000 0.00000 0.00001 0.00000 -0.00000 105 14 H 1S 0.00000 -0.00001 -0.00006 0.00000 -0.00000 106 2S 0.00001 -0.00033 -0.00051 0.00024 -0.00006 107 15 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 108 2S 0.00000 -0.00002 -0.00002 -0.00006 0.00017 109 16 H 1S 0.00000 -0.00013 -0.00014 -0.00009 -0.00025 110 2S 0.00013 -0.00216 -0.00220 -0.00134 -0.00413 111 17 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00000 0.00008 0.00003 0.00030 0.00000 113 18 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 114 2S 0.00001 -0.00013 -0.00003 -0.00028 0.00016 115 19 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 116 2S 0.00000 -0.00010 0.00008 -0.00028 0.00001 36 37 38 39 40 36 3S 0.30015 37 3PX 0.00000 0.09223 38 3PY 0.00000 -0.00000 0.07625 39 3PZ 0.00000 0.00000 -0.00000 0.09599 40 4XX -0.00061 0.00000 0.00000 0.00000 0.00101 41 4YY -0.00145 0.00000 0.00000 0.00000 -0.00008 42 4ZZ 0.00145 0.00000 0.00000 0.00000 -0.00008 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 H 1S 0.03615 0.00928 0.05042 0.00441 -0.00073 47 2S 0.01136 0.00829 0.04772 0.00421 -0.00146 48 5 H 1S 0.03908 0.04830 0.00243 0.01767 0.00334 49 2S 0.01799 0.04126 0.00188 0.01480 0.00303 50 6 H 1S 0.04123 0.00171 -0.00006 0.06265 -0.00086 51 2S 0.01834 0.00188 -0.00006 0.05702 -0.00183 52 7 C 1S 0.00007 0.00016 0.00002 0.00001 -0.00000 53 2S -0.00120 -0.00252 -0.00028 -0.00015 0.00002 54 2PX -0.00184 -0.00270 -0.00055 -0.00007 0.00008 55 2PY -0.00038 -0.00023 -0.00006 0.00005 0.00000 56 2PZ 0.00002 -0.00053 -0.00000 -0.00013 0.00001 57 3S -0.00545 -0.01419 0.00010 -0.00136 0.00048 58 3PX -0.00287 -0.00373 -0.00097 -0.00007 0.00052 59 3PY -0.00074 -0.00015 -0.00078 0.00043 0.00000 60 3PZ -0.00015 -0.00192 -0.00003 -0.00002 0.00012 61 4XX 0.00025 0.00064 0.00015 0.00001 -0.00000 62 4YY -0.00001 -0.00007 -0.00002 -0.00000 -0.00000 63 4ZZ -0.00005 -0.00009 -0.00002 0.00000 -0.00000 64 4XY 0.00006 0.00015 -0.00001 0.00000 -0.00000 65 4XZ -0.00002 -0.00003 -0.00001 0.00001 0.00000 66 4YZ -0.00000 0.00001 -0.00000 0.00000 0.00000 67 8 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 68 2S 0.00001 0.00002 0.00001 0.00000 -0.00000 69 2PX 0.00004 0.00008 0.00003 0.00000 -0.00000 70 2PY 0.00000 0.00001 -0.00000 -0.00000 -0.00000 71 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 72 3S 0.00014 0.00042 0.00006 -0.00000 -0.00000 73 3PX 0.00065 0.00092 0.00030 -0.00000 -0.00001 74 3PY 0.00002 0.00014 -0.00003 -0.00000 -0.00000 75 3PZ 0.00000 0.00000 -0.00000 0.00004 -0.00000 76 4XX -0.00000 -0.00001 -0.00000 0.00000 0.00000 77 4YY 0.00000 0.00000 0.00000 -0.00000 -0.00000 78 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 79 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 80 4XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 81 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 82 9 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 83 2S -0.00000 0.00001 -0.00000 0.00000 -0.00000 84 2PX 0.00001 0.00006 0.00001 -0.00000 -0.00000 85 2PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 87 3S 0.00003 0.00008 0.00002 0.00000 -0.00000 88 3PX 0.00022 0.00081 0.00008 -0.00001 -0.00001 89 3PY 0.00003 0.00007 -0.00003 -0.00000 -0.00000 90 3PZ 0.00001 0.00001 0.00000 0.00000 -0.00000 91 4XX 0.00000 0.00000 0.00000 -0.00000 -0.00000 92 4YY -0.00000 -0.00000 -0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 94 4XY -0.00000 -0.00000 0.00000 -0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 96 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 98 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 99 11 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 100 2S -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 101 12 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 102 2S -0.00002 -0.00005 -0.00001 0.00000 0.00000 103 13 H 1S 0.00000 0.00001 0.00000 0.00000 -0.00000 104 2S 0.00007 0.00012 0.00007 -0.00000 -0.00000 105 14 H 1S -0.00049 -0.00092 0.00003 0.00000 0.00000 106 2S -0.00124 -0.00062 0.00055 -0.00014 -0.00005 107 15 H 1S -0.00013 -0.00001 -0.00005 -0.00009 -0.00000 108 2S -0.00069 -0.00015 -0.00017 0.00046 -0.00003 109 16 H 1S -0.00255 -0.00177 -0.00055 -0.00185 -0.00000 110 2S -0.00797 -0.00480 -0.00160 -0.00769 -0.00015 111 17 H 1S 0.00009 0.00004 0.00014 0.00000 0.00000 112 2S 0.00139 0.00031 0.00203 0.00002 0.00000 113 18 H 1S -0.00046 -0.00005 -0.00026 -0.00015 0.00000 114 2S -0.00225 -0.00021 -0.00048 0.00017 -0.00000 115 19 H 1S -0.00033 -0.00005 -0.00042 -0.00012 0.00000 116 2S -0.00108 0.00014 -0.00065 -0.00020 0.00002 41 42 43 44 45 41 4YY 0.00145 42 4ZZ -0.00023 0.00160 43 4XY -0.00000 -0.00000 0.00091 44 4XZ -0.00000 -0.00000 0.00000 0.00086 45 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00035 46 4 H 1S 0.00454 -0.00086 0.00163 0.00012 0.00095 47 2S 0.00435 -0.00194 0.00030 0.00002 0.00018 48 5 H 1S -0.00085 -0.00026 0.00038 0.00284 0.00011 49 2S -0.00176 -0.00050 0.00006 0.00051 0.00002 50 6 H 1S -0.00093 0.00676 -0.00000 0.00067 0.00001 51 2S -0.00226 0.00545 0.00000 0.00015 0.00000 52 7 C 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 53 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 54 2PX -0.00001 -0.00000 0.00001 0.00001 0.00000 55 2PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 56 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 57 3S -0.00015 -0.00006 -0.00003 0.00008 0.00000 58 3PX -0.00013 -0.00011 0.00003 0.00006 0.00002 59 3PY -0.00003 0.00004 -0.00001 -0.00001 0.00000 60 3PZ -0.00004 -0.00000 -0.00000 -0.00004 -0.00001 61 4XX 0.00000 -0.00000 0.00000 -0.00000 0.00000 62 4YY 0.00000 -0.00000 -0.00000 0.00000 0.00000 63 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 64 4XY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 65 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 66 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 67 8 C 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 68 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 69 2PX 0.00000 -0.00000 0.00000 0.00000 0.00000 70 2PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 71 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 72 3S 0.00000 -0.00000 0.00000 0.00000 -0.00000 73 3PX 0.00000 -0.00000 0.00000 0.00000 0.00000 74 3PY -0.00000 0.00000 0.00000 0.00000 -0.00000 75 3PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 76 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 77 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 79 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 82 9 C 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 83 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 84 2PX 0.00000 -0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 86 2PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 87 3S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 88 3PX 0.00000 -0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 90 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 91 4XX 0.00000 -0.00000 -0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 93 4ZZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 94 4XY -0.00000 0.00000 -0.00000 -0.00000 0.00000 95 4XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 96 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 97 10 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 98 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 100 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 101 12 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 102 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 103 13 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 106 2S 0.00006 -0.00003 0.00001 0.00000 -0.00000 107 15 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 108 2S -0.00001 0.00003 -0.00000 -0.00002 -0.00000 109 16 H 1S -0.00001 0.00004 0.00001 0.00005 0.00003 110 2S -0.00026 0.00066 -0.00002 0.00020 0.00010 111 17 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 112 2S -0.00002 0.00000 0.00000 -0.00000 0.00000 113 18 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 114 2S -0.00004 0.00004 -0.00000 -0.00000 -0.00000 115 19 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 116 2S -0.00003 -0.00000 0.00001 0.00000 -0.00000 46 47 48 49 50 46 4 H 1S 0.21177 47 2S 0.10195 0.12606 48 5 H 1S -0.00038 -0.00573 0.20887 49 2S -0.00471 -0.01254 0.09107 0.10104 50 6 H 1S -0.00043 -0.00619 -0.00038 -0.00497 0.20987 51 2S -0.00615 -0.01575 -0.00567 -0.01328 0.09891 52 7 C 1S 0.00000 0.00001 -0.00000 -0.00000 0.00000 53 2S -0.00000 -0.00017 0.00000 0.00013 -0.00000 54 2PX -0.00001 -0.00022 0.00000 0.00021 -0.00001 55 2PY -0.00001 -0.00015 0.00000 0.00001 0.00000 56 2PZ -0.00000 -0.00008 0.00000 0.00004 0.00000 57 3S -0.00048 -0.00208 0.00015 0.00222 -0.00055 58 3PX -0.00010 -0.00053 0.00012 0.00150 -0.00036 59 3PY -0.00065 -0.00194 -0.00001 -0.00003 0.00024 60 3PZ -0.00012 -0.00039 0.00006 0.00053 0.00002 61 4XX -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 62 4YY 0.00000 0.00003 0.00000 0.00000 -0.00000 63 4ZZ -0.00000 -0.00001 0.00000 -0.00000 0.00000 64 4XY 0.00000 -0.00001 -0.00000 -0.00000 0.00000 65 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 66 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 67 8 C 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 69 2PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 70 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 71 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00000 0.00001 -0.00000 -0.00001 0.00000 73 3PX 0.00000 -0.00001 -0.00000 -0.00006 0.00000 74 3PY 0.00000 0.00001 -0.00000 -0.00001 0.00000 75 3PZ -0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX -0.00000 -0.00000 0.00000 0.00000 -0.00000 77 4YY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 78 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 79 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 80 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 81 4YZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 82 9 C 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 84 2PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 85 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 88 3PX -0.00000 -0.00002 -0.00000 -0.00004 0.00000 89 3PY -0.00000 -0.00001 -0.00000 -0.00000 0.00000 90 3PZ -0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 93 4ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 94 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 95 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 97 10 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 98 2S -0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 100 2S 0.00000 0.00003 -0.00000 -0.00000 0.00000 101 12 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 102 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 104 2S -0.00000 -0.00000 -0.00000 -0.00001 0.00000 105 14 H 1S -0.00000 0.00013 0.00000 0.00002 -0.00000 106 2S 0.00121 0.00510 -0.00000 0.00002 -0.00011 107 15 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 108 2S -0.00000 -0.00008 -0.00000 -0.00009 0.00025 109 16 H 1S -0.00001 -0.00040 -0.00001 -0.00048 0.00000 110 2S -0.00060 -0.00207 -0.00055 -0.00232 0.00039 111 17 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 112 2S -0.00000 -0.00015 0.00001 -0.00000 0.00000 113 18 H 1S 0.00000 0.00001 -0.00000 -0.00001 -0.00000 114 2S -0.00000 -0.00002 -0.00001 -0.00025 0.00033 115 19 H 1S 0.00000 0.00001 -0.00000 0.00029 0.00000 116 2S -0.00000 0.00000 0.00030 0.00259 -0.00001 51 52 53 54 55 51 2S 0.12140 52 7 C 1S 0.00001 2.05396 53 2S -0.00022 -0.01300 0.31757 54 2PX -0.00058 0.00000 0.00000 0.33689 55 2PY 0.00005 0.00000 0.00000 -0.00000 0.40969 56 2PZ 0.00008 0.00000 0.00000 0.00000 -0.00000 57 3S -0.00300 -0.04029 0.28628 0.00000 0.00000 58 3PX -0.00231 0.00000 0.00000 0.09783 -0.00000 59 3PY 0.00092 0.00000 0.00000 -0.00000 0.09964 60 3PZ 0.00029 0.00000 0.00000 0.00000 -0.00000 61 4XX -0.00007 -0.00124 -0.00407 0.00000 0.00000 62 4YY -0.00001 -0.00139 -0.00110 0.00000 0.00000 63 4ZZ 0.00004 -0.00146 0.00079 0.00000 0.00000 64 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 65 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 67 8 C 1S 0.00000 0.00000 -0.00002 -0.00016 -0.00013 68 2S -0.00000 -0.00002 0.00037 0.00509 0.00306 69 2PX -0.00000 -0.00023 0.00649 0.01183 0.01886 70 2PY 0.00000 -0.00011 0.00318 0.00871 0.00447 71 2PZ 0.00000 -0.00003 0.00090 0.00281 0.00296 72 3S -0.00001 0.00052 -0.00400 0.00060 0.01155 73 3PX -0.00000 -0.00018 0.00395 0.00402 0.01710 74 3PY 0.00004 -0.00014 0.00229 0.00106 0.00049 75 3PZ -0.00000 0.00001 0.00029 0.00237 0.00276 76 4XX -0.00000 -0.00001 0.00049 -0.00061 0.00065 77 4YY -0.00000 -0.00000 0.00011 0.00113 -0.00009 78 4ZZ 0.00000 0.00000 -0.00010 -0.00008 -0.00018 79 4XY 0.00000 -0.00002 0.00079 0.00102 0.00068 80 4XZ -0.00000 -0.00001 0.00019 0.00006 0.00034 81 4YZ -0.00000 -0.00000 0.00013 0.00041 0.00012 82 9 C 1S 0.00000 -0.00000 0.00000 -0.00002 0.00000 83 2S -0.00000 0.00001 -0.00068 0.00040 -0.00016 84 2PX 0.00000 -0.00004 0.00196 0.01822 0.00032 85 2PY -0.00000 0.00000 -0.00005 -0.00080 -0.00041 86 2PZ 0.00000 -0.00001 0.00035 0.00331 0.00006 87 3S -0.00001 0.00054 -0.00648 0.00273 0.00098 88 3PX 0.00001 0.00030 -0.00230 0.02028 0.00124 89 3PY -0.00000 0.00004 -0.00025 -0.00182 -0.00295 90 3PZ -0.00000 0.00004 -0.00036 0.00428 0.00023 91 4XX -0.00000 -0.00000 0.00054 0.00122 0.00003 92 4YY -0.00000 0.00000 -0.00003 -0.00017 -0.00000 93 4ZZ 0.00000 0.00000 -0.00003 -0.00006 -0.00002 94 4XY 0.00000 0.00000 0.00000 0.00009 0.00031 95 4XZ 0.00000 -0.00000 0.00017 0.00073 0.00003 96 4YZ -0.00000 0.00000 -0.00000 0.00002 0.00005 97 10 H 1S -0.00000 0.00000 -0.00001 -0.00008 -0.00003 98 2S 0.00000 0.00001 -0.00015 -0.00146 -0.00048 99 11 H 1S -0.00000 0.00000 -0.00002 -0.00003 -0.00003 100 2S 0.00000 0.00002 -0.00041 -0.00069 -0.00046 101 12 H 1S 0.00000 0.00000 -0.00005 -0.00006 -0.00015 102 2S 0.00001 0.00003 -0.00078 -0.00117 -0.00164 103 13 H 1S -0.00000 0.00000 -0.00005 0.00001 -0.00013 104 2S 0.00001 0.00006 -0.00110 0.00019 -0.00173 105 14 H 1S -0.00002 -0.00149 0.02411 0.00224 0.09114 106 2S -0.00054 0.00037 -0.00099 0.00115 0.04878 107 15 H 1S 0.00014 -0.00190 0.03121 0.00002 0.00249 108 2S 0.00221 -0.00054 0.01011 -0.00001 0.00138 109 16 H 1S 0.00038 0.00000 -0.00015 -0.00024 -0.00001 110 2S 0.00409 0.00014 -0.00254 -0.00270 -0.00013 111 17 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00001 112 2S -0.00004 0.00001 -0.00016 -0.00009 -0.00016 113 18 H 1S 0.00032 0.00000 -0.00000 -0.00001 -0.00000 114 2S 0.00317 0.00001 -0.00019 -0.00044 -0.00009 115 19 H 1S -0.00001 -0.00000 0.00000 0.00000 0.00000 116 2S -0.00022 -0.00000 0.00011 0.00016 0.00007 56 57 58 59 60 56 2PZ 0.42819 57 3S 0.00000 0.44218 58 3PX 0.00000 0.00000 0.09566 59 3PY 0.00000 0.00000 -0.00000 0.07959 60 3PZ 0.13297 0.00000 0.00000 0.00000 0.13292 61 4XX 0.00000 -0.00431 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00012 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00072 0.00000 0.00000 0.00000 64 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 67 8 C 1S -0.00004 0.00070 0.00002 0.00018 -0.00008 68 2S 0.00123 -0.00684 0.00212 -0.00025 0.00115 69 2PX 0.00332 0.01011 0.00471 0.01525 0.00289 70 2PY 0.00146 0.00530 0.00412 0.00017 0.00093 71 2PZ -0.00077 0.00159 0.00290 0.00336 -0.00424 72 3S 0.00107 -0.02172 -0.00664 0.00812 0.00045 73 3PX 0.00250 0.00242 -0.00186 0.01387 0.00177 74 3PY -0.00035 0.00319 -0.00071 -0.00388 -0.00048 75 3PZ -0.00241 0.00033 0.00215 0.00315 -0.00719 76 4XX 0.00015 0.00152 -0.00065 0.00079 0.00024 77 4YY 0.00021 0.00016 0.00123 -0.00016 0.00025 78 4ZZ 0.00000 -0.00058 0.00002 -0.00030 -0.00020 79 4XY 0.00044 0.00068 0.00019 0.00004 0.00023 80 4XZ 0.00012 0.00017 0.00001 0.00012 0.00019 81 4YZ 0.00007 0.00006 0.00020 0.00000 0.00022 82 9 C 1S -0.00000 0.00048 0.00052 0.00000 0.00008 83 2S 0.00007 -0.00631 -0.00508 -0.00029 -0.00078 84 2PX 0.00351 0.00392 0.01688 0.00042 0.00553 85 2PY -0.00015 -0.00020 -0.00199 -0.00390 -0.00032 86 2PZ -0.00001 -0.00025 0.00616 0.00017 0.00013 87 3S 0.00111 -0.02050 -0.00215 0.00101 0.00030 88 3PX 0.00441 -0.00651 0.01403 0.00091 0.00507 89 3PY -0.00038 -0.00031 -0.00243 -0.00745 -0.00048 90 3PZ -0.00173 -0.00230 0.00616 0.00028 -0.00070 91 4XX 0.00056 0.00160 0.00183 0.00002 0.00085 92 4YY -0.00003 -0.00033 -0.00098 0.00004 -0.00018 93 4ZZ -0.00002 -0.00020 -0.00001 -0.00009 -0.00015 94 4XY 0.00002 -0.00002 0.00003 0.00039 -0.00000 95 4XZ -0.00000 0.00021 0.00038 0.00002 -0.00001 96 4YZ 0.00000 0.00000 -0.00000 0.00009 -0.00001 97 10 H 1S -0.00000 -0.00079 -0.00016 -0.00046 0.00003 98 2S 0.00001 -0.00127 -0.00120 -0.00103 0.00008 99 11 H 1S -0.00005 -0.00039 -0.00101 -0.00071 0.00031 100 2S -0.00094 -0.00093 -0.00189 -0.00152 -0.00021 101 12 H 1S -0.00003 -0.00133 -0.00072 -0.00066 -0.00043 102 2S -0.00022 -0.00219 -0.00209 -0.00157 -0.00093 103 13 H 1S -0.00010 -0.00175 0.00012 -0.00203 -0.00200 104 2S -0.00213 -0.00581 0.00111 -0.00435 -0.00644 105 14 H 1S 0.00095 0.04037 0.00242 0.05432 0.00096 106 2S 0.00043 -0.00199 0.00179 0.04296 0.00050 107 15 H 1S 0.09560 0.04197 -0.00021 0.00119 0.06977 108 2S 0.04348 0.00553 -0.00015 0.00092 0.04992 109 16 H 1S -0.00034 -0.00424 -0.00354 -0.00025 -0.00243 110 2S -0.00489 -0.01397 -0.00828 -0.00058 -0.00915 111 17 H 1S -0.00000 -0.00027 0.00001 -0.00047 -0.00011 112 2S -0.00006 -0.00149 -0.00011 -0.00159 -0.00046 113 18 H 1S -0.00000 -0.00046 -0.00048 0.00011 -0.00007 114 2S 0.00007 -0.00265 -0.00243 0.00018 0.00003 115 19 H 1S 0.00000 0.00012 0.00014 0.00002 0.00005 116 2S 0.00004 0.00188 0.00145 0.00032 0.00046 61 62 63 64 65 61 4XX 0.00217 62 4YY -0.00006 0.00177 63 4ZZ -0.00031 -0.00028 0.00201 64 4XY 0.00000 -0.00000 0.00000 0.00120 65 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00087 66 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 67 8 C 1S -0.00001 -0.00000 0.00000 -0.00002 -0.00001 68 2S 0.00065 0.00011 -0.00012 0.00076 0.00021 69 2PX 0.00038 -0.00023 -0.00007 0.00073 0.00034 70 2PY 0.00178 -0.00059 0.00001 0.00025 0.00045 71 2PZ 0.00040 -0.00002 0.00000 0.00028 0.00007 72 3S 0.00090 -0.00017 -0.00010 0.00079 0.00005 73 3PX 0.00075 -0.00056 -0.00015 0.00014 0.00006 74 3PY 0.00110 -0.00120 0.00064 0.00003 0.00004 75 3PZ 0.00054 -0.00007 -0.00019 0.00014 0.00010 76 4XX -0.00002 -0.00005 0.00001 -0.00002 -0.00002 77 4YY 0.00012 0.00000 -0.00002 -0.00000 0.00005 78 4ZZ -0.00004 0.00002 0.00000 -0.00000 0.00000 79 4XY 0.00006 0.00000 -0.00003 0.00005 0.00003 80 4XZ 0.00000 -0.00005 -0.00000 0.00001 -0.00000 81 4YZ -0.00000 -0.00000 -0.00000 0.00001 -0.00001 82 9 C 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 83 2S 0.00054 -0.00007 0.00000 0.00001 0.00014 84 2PX 0.00105 0.00010 -0.00029 -0.00004 0.00076 85 2PY 0.00009 0.00001 0.00002 0.00007 0.00001 86 2PZ 0.00046 0.00002 -0.00003 0.00000 -0.00000 87 3S 0.00124 -0.00004 -0.00047 0.00009 0.00019 88 3PX 0.00134 0.00086 -0.00119 0.00001 0.00038 89 3PY -0.00002 -0.00004 0.00008 -0.00003 -0.00001 90 3PZ 0.00061 0.00019 -0.00026 0.00001 -0.00001 91 4XX 0.00006 0.00001 -0.00003 0.00000 0.00005 92 4YY -0.00001 0.00000 0.00000 0.00000 -0.00000 93 4ZZ -0.00002 -0.00000 0.00000 0.00000 -0.00000 94 4XY 0.00002 0.00000 0.00000 0.00002 0.00001 95 4XZ 0.00003 0.00000 -0.00000 -0.00000 0.00001 96 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 97 10 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 98 2S -0.00008 -0.00003 0.00003 0.00000 0.00000 99 11 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 100 2S -0.00015 -0.00004 0.00014 -0.00001 -0.00002 101 12 H 1S -0.00000 0.00002 -0.00000 0.00001 0.00000 102 2S -0.00012 0.00025 -0.00011 -0.00001 0.00003 103 13 H 1S -0.00001 0.00002 0.00001 0.00000 0.00001 104 2S -0.00027 0.00021 0.00017 -0.00002 0.00001 105 14 H 1S -0.00068 0.00663 -0.00089 0.00110 0.00002 106 2S -0.00150 0.00520 -0.00215 0.00021 0.00000 107 15 H 1S -0.00126 -0.00083 0.00728 -0.00000 -0.00003 108 2S -0.00255 -0.00188 0.00509 -0.00000 -0.00001 109 16 H 1S -0.00002 -0.00000 0.00010 -0.00000 0.00005 110 2S -0.00047 -0.00012 0.00095 -0.00000 0.00010 111 17 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 112 2S 0.00001 0.00001 -0.00000 -0.00002 -0.00000 113 18 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 114 2S -0.00005 -0.00001 0.00004 -0.00001 0.00000 115 19 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 116 2S -0.00001 -0.00001 0.00000 -0.00001 0.00000 66 67 68 69 70 66 4YZ 0.00028 67 8 C 1S -0.00000 2.05289 68 2S 0.00011 -0.01290 0.31828 69 2PX 0.00021 0.00000 0.00000 0.35752 70 2PY 0.00003 0.00000 0.00000 -0.00000 0.39580 71 2PZ 0.00008 0.00000 0.00000 0.00000 -0.00000 72 3S 0.00010 -0.03567 0.24544 0.00000 0.00000 73 3PX 0.00009 0.00000 0.00000 0.09335 -0.00000 74 3PY 0.00000 0.00000 0.00000 -0.00000 0.07071 75 3PZ 0.00015 0.00000 0.00000 0.00000 -0.00000 76 4XX 0.00000 -0.00105 -0.00796 0.00000 0.00000 77 4YY -0.00000 -0.00144 0.00054 0.00000 0.00000 78 4ZZ 0.00000 -0.00155 0.00169 0.00000 0.00000 79 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 81 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 82 9 C 1S -0.00000 0.00000 -0.00043 -0.00050 -0.00214 83 2S 0.00000 -0.00045 0.00954 0.00813 0.03421 84 2PX 0.00000 -0.00031 0.00531 0.00359 0.01940 85 2PY 0.00002 -0.00212 0.03208 0.03267 0.05831 86 2PZ -0.00000 -0.00005 0.00079 -0.00074 0.00287 87 3S 0.00001 0.00098 -0.00449 0.00762 0.02533 88 3PX 0.00001 0.00003 0.00140 0.00798 0.00552 89 3PY 0.00001 -0.00071 0.01226 0.01638 0.00992 90 3PZ 0.00001 -0.00001 0.00022 -0.00055 0.00088 91 4XX -0.00000 0.00000 -0.00008 -0.00004 0.00064 92 4YY 0.00000 -0.00016 0.00213 0.00189 -0.00094 93 4ZZ 0.00000 0.00000 -0.00054 -0.00017 -0.00102 94 4XY 0.00001 -0.00009 0.00091 0.00026 0.00203 95 4XZ 0.00000 -0.00001 0.00006 0.00001 0.00026 96 4YZ -0.00000 -0.00001 0.00013 0.00014 0.00030 97 10 H 1S 0.00000 0.00000 -0.00016 -0.00020 -0.00039 98 2S 0.00000 0.00010 -0.00178 -0.00192 -0.00375 99 11 H 1S 0.00000 0.00000 -0.00016 -0.00002 -0.00040 100 2S 0.00002 0.00011 -0.00192 -0.00005 -0.00377 101 12 H 1S 0.00000 -0.00206 0.03327 0.00929 0.02870 102 2S 0.00002 -0.00099 0.01435 0.00421 0.01260 103 13 H 1S 0.00002 -0.00205 0.03300 0.01115 0.02619 104 2S 0.00005 -0.00098 0.01409 0.00427 0.01132 105 14 H 1S 0.00017 0.00000 -0.00003 -0.00012 -0.00026 106 2S 0.00002 0.00004 -0.00039 -0.00174 -0.00511 107 15 H 1S 0.00020 0.00000 -0.00012 -0.00005 0.00000 108 2S 0.00002 0.00006 -0.00142 -0.00097 -0.00010 109 16 H 1S 0.00000 0.00000 -0.00000 -0.00001 -0.00000 110 2S -0.00000 0.00000 -0.00022 -0.00042 -0.00001 111 17 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 112 2S -0.00001 0.00000 -0.00003 0.00026 -0.00002 113 18 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 114 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 115 19 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 -0.00000 0.00000 0.00001 0.00000 71 72 73 74 75 71 2PZ 0.43979 72 3S 0.00000 0.33812 73 3PX 0.00000 0.00000 0.07926 74 3PY -0.00000 0.00000 0.00000 0.05035 75 3PZ 0.12598 0.00000 0.00000 -0.00000 0.11578 76 4XX 0.00000 -0.00533 0.00000 0.00000 0.00000 77 4YY 0.00000 -0.00187 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00453 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S -0.00007 0.00067 -0.00035 -0.00097 -0.00005 83 2S 0.00115 -0.00332 0.00471 0.01482 0.00068 84 2PX -0.00076 0.00058 0.00614 0.00352 -0.00070 85 2PY 0.00479 0.02294 0.01408 0.00998 0.00215 86 2PZ 0.00293 0.00032 -0.00066 0.00058 -0.00376 87 3S 0.00104 -0.04816 0.00519 0.00232 0.00062 88 3PX -0.00059 -0.00392 0.00900 -0.00028 -0.00071 89 3PY 0.00238 0.00657 0.01131 -0.00030 0.00171 90 3PZ -0.00074 -0.00035 -0.00065 -0.00002 -0.00940 91 4XX -0.00004 -0.00055 -0.00063 0.00006 -0.00000 92 4YY 0.00027 0.00298 0.00096 -0.00018 0.00014 93 4ZZ 0.00004 -0.00112 -0.00024 -0.00088 -0.00011 94 4XY 0.00015 0.00037 0.00044 0.00016 0.00003 95 4XZ 0.00034 0.00001 0.00001 0.00002 0.00019 96 4YZ 0.00179 0.00004 0.00004 0.00002 0.00121 97 10 H 1S -0.00005 -0.00161 -0.00236 -0.00206 -0.00116 98 2S -0.00081 -0.00085 -0.00459 -0.00319 -0.00273 99 11 H 1S -0.00022 -0.00222 0.00001 -0.00232 -0.00335 100 2S -0.00245 -0.00284 0.00030 -0.00363 -0.00709 101 12 H 1S 0.06247 0.05092 0.00694 0.01371 0.04462 102 2S 0.02646 0.02708 0.00534 0.00948 0.02990 103 13 H 1S 0.06320 0.05442 0.00801 0.01154 0.04508 104 2S 0.02680 0.03044 0.00494 0.00790 0.03068 105 14 H 1S -0.00002 -0.00246 -0.00208 -0.00603 -0.00031 106 2S -0.00016 -0.00552 -0.00476 -0.01512 -0.00055 107 15 H 1S -0.00021 -0.00077 -0.00081 0.00114 -0.00184 108 2S -0.00201 -0.00124 -0.00182 0.00222 -0.00384 109 16 H 1S -0.00000 -0.00030 -0.00050 0.00019 0.00001 110 2S 0.00007 -0.00150 -0.00147 0.00063 0.00053 111 17 H 1S -0.00000 -0.00029 0.00046 0.00018 -0.00006 112 2S -0.00000 -0.00067 0.00267 0.00067 -0.00017 113 18 H 1S -0.00000 -0.00001 -0.00002 0.00000 -0.00001 114 2S -0.00001 -0.00007 -0.00012 -0.00001 -0.00015 115 19 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 116 2S -0.00000 0.00014 0.00001 -0.00004 0.00000 76 77 78 79 80 76 4XX 0.00085 77 4YY -0.00001 0.00105 78 4ZZ -0.00002 -0.00018 0.00117 79 4XY 0.00000 0.00000 0.00000 0.00148 80 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00067 81 4YZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 82 9 C 1S 0.00001 -0.00018 0.00001 -0.00009 -0.00000 83 2S -0.00026 0.00237 -0.00061 0.00112 0.00006 84 2PX -0.00001 0.00186 -0.00024 0.00044 -0.00002 85 2PY -0.00087 0.00142 -0.00114 0.00195 0.00009 86 2PZ 0.00005 0.00026 0.00004 0.00004 0.00020 87 3S -0.00041 0.00293 -0.00158 0.00050 0.00002 88 3PX -0.00029 0.00099 -0.00019 0.00052 -0.00001 89 3PY -0.00044 0.00027 -0.00131 0.00021 0.00002 90 3PZ 0.00006 0.00014 -0.00009 0.00001 0.00012 91 4XX 0.00000 0.00009 -0.00001 0.00001 0.00000 92 4YY -0.00006 -0.00010 0.00003 0.00014 -0.00002 93 4ZZ 0.00001 -0.00004 0.00002 -0.00001 -0.00000 94 4XY 0.00000 0.00011 -0.00004 0.00000 -0.00000 95 4XZ 0.00000 0.00003 0.00000 0.00001 0.00000 96 4YZ -0.00001 0.00002 0.00000 -0.00004 -0.00004 97 10 H 1S 0.00001 -0.00000 -0.00000 0.00004 0.00001 98 2S 0.00019 -0.00020 0.00005 0.00009 0.00002 99 11 H 1S -0.00000 0.00000 0.00001 -0.00001 0.00001 100 2S -0.00001 -0.00017 0.00024 -0.00003 0.00001 101 12 H 1S -0.00074 -0.00084 0.00245 0.00042 0.00082 102 2S -0.00057 -0.00104 0.00170 0.00006 0.00009 103 13 H 1S -0.00056 -0.00092 0.00237 0.00038 0.00105 104 2S -0.00045 -0.00111 0.00168 0.00007 0.00011 105 14 H 1S -0.00000 0.00001 0.00000 -0.00000 -0.00000 106 2S -0.00013 0.00000 0.00014 -0.00005 -0.00002 107 15 H 1S 0.00001 -0.00001 0.00002 -0.00001 0.00005 108 2S -0.00000 -0.00017 0.00020 -0.00006 0.00013 109 16 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 110 2S -0.00003 -0.00001 0.00002 -0.00001 -0.00000 111 17 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 112 2S 0.00000 0.00000 -0.00000 0.00001 -0.00000 113 18 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 114 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 115 19 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 116 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 81 82 83 84 85 81 4YZ 0.00149 82 9 C 1S -0.00001 2.05663 83 2S 0.00016 -0.01574 0.34966 84 2PX 0.00004 0.00000 0.00000 0.25625 85 2PY 0.00027 0.00000 0.00000 -0.00000 0.44729 86 2PZ 0.00178 0.00000 0.00000 0.00000 -0.00000 87 3S 0.00008 -0.03670 0.26936 0.00000 0.00000 88 3PX 0.00001 0.00000 0.00000 0.06672 0.00000 89 3PY 0.00003 0.00000 0.00000 0.00000 0.09849 90 3PZ 0.00096 0.00000 0.00000 0.00000 0.00000 91 4XX -0.00003 -0.00111 -0.00779 0.00000 0.00000 92 4YY 0.00002 -0.00126 -0.00293 0.00000 0.00000 93 4ZZ -0.00000 -0.00158 0.00215 0.00000 0.00000 94 4XY -0.00004 0.00000 -0.00000 0.00000 0.00000 95 4XZ -0.00001 -0.00000 0.00000 0.00000 0.00000 96 4YZ -0.00023 0.00000 -0.00000 0.00000 0.00000 97 10 H 1S 0.00003 -0.00206 0.03395 0.02996 0.02094 98 2S 0.00012 -0.00066 0.01149 0.01326 0.00839 99 11 H 1S 0.00008 -0.00207 0.03393 0.00091 0.02102 100 2S 0.00026 -0.00068 0.01178 0.00027 0.00831 101 12 H 1S 0.00270 0.00000 -0.00020 -0.00002 -0.00040 102 2S 0.00043 0.00013 -0.00229 -0.00015 -0.00365 103 13 H 1S 0.00254 0.00000 -0.00020 -0.00020 -0.00041 104 2S 0.00039 0.00013 -0.00227 -0.00147 -0.00348 105 14 H 1S -0.00000 0.00000 -0.00057 0.00186 0.00048 106 2S -0.00002 0.00030 -0.00522 0.00248 0.00189 107 15 H 1S 0.00002 0.00000 -0.00000 -0.00009 0.00001 108 2S 0.00004 0.00000 0.00025 -0.00144 0.00014 109 16 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 110 2S -0.00000 0.00000 -0.00000 -0.00010 0.00001 111 17 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 113 18 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 114 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 115 19 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 116 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 86 87 88 89 90 86 2PZ 0.44056 87 3S 0.00000 0.36630 88 3PX 0.00000 0.00000 0.06184 89 3PY 0.00000 0.00000 0.00000 0.07321 90 3PZ 0.11629 0.00000 0.00000 0.00000 0.09714 91 4XX 0.00000 -0.00533 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00343 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00382 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.05118 0.05094 0.01616 0.01110 0.03519 98 2S 0.02091 0.01836 0.01229 0.00669 0.02263 99 11 H 1S 0.08008 0.05206 0.00122 0.01095 0.05020 100 2S 0.03399 0.02026 0.00060 0.00637 0.03484 101 12 H 1S -0.00020 -0.00266 -0.00002 -0.00300 -0.00199 102 2S -0.00188 -0.00468 -0.00002 -0.00513 -0.00417 103 13 H 1S -0.00004 -0.00285 -0.00122 -0.00308 -0.00086 104 2S -0.00050 -0.00463 -0.00209 -0.00478 -0.00178 105 14 H 1S 0.00029 0.00280 0.00823 0.00030 0.00141 106 2S 0.00034 0.00395 0.00949 0.00073 0.00164 107 15 H 1S -0.00007 -0.00095 -0.00217 0.00020 -0.00179 108 2S -0.00180 -0.00248 -0.00444 0.00057 -0.00539 109 16 H 1S 0.00000 -0.00018 -0.00018 0.00003 0.00003 110 2S 0.00006 -0.00124 -0.00043 0.00015 0.00039 111 17 H 1S -0.00000 0.00001 0.00001 0.00001 -0.00000 112 2S -0.00000 0.00016 0.00010 0.00007 -0.00000 113 18 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 -0.00002 0.00002 0.00000 0.00000 115 19 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 116 2S 0.00000 -0.00002 -0.00005 -0.00000 0.00000 91 92 93 94 95 91 4XX 0.00164 92 4YY -0.00010 0.00091 93 4ZZ -0.00009 -0.00007 0.00103 94 4XY -0.00000 0.00000 0.00000 0.00103 95 4XZ -0.00000 0.00000 0.00000 0.00000 0.00096 96 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 97 10 H 1S -0.00052 -0.00073 0.00128 0.00089 0.00208 98 2S -0.00021 -0.00052 0.00078 0.00010 0.00027 99 11 H 1S -0.00088 -0.00072 0.00351 0.00008 0.00016 100 2S -0.00141 -0.00049 0.00214 0.00002 0.00001 101 12 H 1S -0.00001 0.00005 0.00001 -0.00001 0.00000 102 2S -0.00016 0.00016 0.00020 -0.00004 0.00000 103 13 H 1S 0.00000 0.00005 -0.00000 0.00002 0.00001 104 2S 0.00000 0.00015 0.00001 0.00001 0.00003 105 14 H 1S 0.00021 -0.00001 -0.00003 0.00024 0.00008 106 2S 0.00036 0.00012 -0.00015 0.00036 0.00007 107 15 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 108 2S -0.00021 0.00003 0.00011 -0.00000 -0.00002 109 16 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 110 2S -0.00002 -0.00000 0.00001 -0.00000 0.00000 111 17 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 112 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 113 18 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 114 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4YZ 0.00162 97 10 H 1S 0.00217 0.20764 98 2S 0.00035 0.06992 0.06291 99 11 H 1S 0.00299 -0.00046 -0.00503 0.20761 100 2S 0.00044 -0.00509 -0.00988 0.07012 0.06326 101 12 H 1S 0.00008 -0.00001 -0.00071 0.00000 0.00025 102 2S 0.00022 -0.00057 -0.00222 0.00022 0.00179 103 13 H 1S 0.00006 0.00000 0.00026 -0.00001 -0.00076 104 2S 0.00018 0.00020 0.00172 -0.00058 -0.00212 105 14 H 1S 0.00003 -0.00005 -0.00116 -0.00005 -0.00119 106 2S 0.00005 -0.00082 -0.00270 -0.00069 -0.00193 107 15 H 1S 0.00000 -0.00000 0.00010 0.00000 0.00006 108 2S 0.00001 -0.00018 0.00016 0.00008 0.00077 109 16 H 1S -0.00000 0.00000 0.00000 0.00000 0.00016 110 2S -0.00000 -0.00000 0.00003 0.00006 0.00110 111 17 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 112 2S -0.00000 0.00000 -0.00000 0.00000 -0.00001 113 18 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 114 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.20788 102 2S 0.07337 0.06630 103 13 H 1S -0.00045 -0.00462 0.20831 104 2S -0.00451 -0.00922 0.07295 0.06706 105 14 H 1S 0.00000 0.00014 0.00000 0.00012 0.20858 106 2S 0.00024 0.00149 0.00018 0.00117 0.08679 107 15 H 1S -0.00004 -0.00095 0.00000 0.00020 -0.00035 108 2S -0.00101 -0.00209 0.00009 0.00120 -0.00527 109 16 H 1S 0.00000 0.00001 -0.00000 0.00043 -0.00000 110 2S -0.00000 0.00013 0.00008 0.00207 -0.00019 111 17 H 1S -0.00000 -0.00004 -0.00001 0.00050 0.00000 112 2S -0.00003 -0.00038 0.00026 0.00256 -0.00000 113 18 H 1S 0.00000 0.00001 0.00000 -0.00000 0.00000 114 2S -0.00000 0.00008 0.00001 0.00001 -0.00000 115 19 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 116 2S 0.00000 -0.00000 -0.00000 -0.00012 -0.00000 106 107 108 109 110 106 2S 0.10593 107 15 H 1S -0.00550 0.20651 108 2S -0.01212 0.07737 0.08238 109 16 H 1S -0.00028 0.00000 0.00035 0.21551 110 2S -0.00092 0.00026 0.00338 0.10792 0.14544 111 17 H 1S -0.00000 -0.00000 -0.00001 -0.00001 -0.00055 112 2S -0.00010 0.00000 -0.00009 -0.00039 -0.00223 113 18 H 1S 0.00001 -0.00000 0.00046 0.00000 0.00039 114 2S 0.00000 0.00023 0.00325 0.00037 0.00410 115 19 H 1S -0.00000 0.00000 -0.00000 -0.00001 -0.00055 116 2S -0.00012 0.00000 -0.00004 -0.00049 -0.00229 111 112 113 114 115 111 17 H 1S 0.21282 112 2S 0.10352 0.13029 113 18 H 1S -0.00044 -0.00635 0.20994 114 2S -0.00602 -0.01585 0.09887 0.12091 115 19 H 1S -0.00039 -0.00593 -0.00038 -0.00570 0.20881 116 2S -0.00481 -0.01303 -0.00493 -0.01330 0.09111 116 116 2S 0.10119 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.67534 3 2PX 0.72136 4 2PY 0.68288 5 2PZ 0.72680 6 3S 0.65364 7 3PX 0.36021 8 3PY 0.25305 9 3PZ 0.36547 10 4XX 0.00302 11 4YY -0.00092 12 4ZZ 0.00685 13 4XY 0.00887 14 4XZ 0.00614 15 4YZ 0.00309 16 2 C 1S 1.99240 17 2S 0.68654 18 2PX 0.63759 19 2PY 0.71970 20 2PZ 0.70571 21 3S 0.57806 22 3PX 0.20891 23 3PY 0.25704 24 3PZ 0.28152 25 4XX -0.00468 26 4YY -0.00206 27 4ZZ 0.00646 28 4XY 0.01001 29 4XZ 0.00855 30 4YZ 0.00504 31 3 C 1S 1.99190 32 2S 0.67578 33 2PX 0.70576 34 2PY 0.69570 35 2PZ 0.72775 36 3S 0.65723 37 3PX 0.32400 38 3PY 0.29381 39 3PZ 0.36397 40 4XX 0.00125 41 4YY 0.00255 42 4ZZ 0.00695 43 4XY 0.00730 44 4XZ 0.00644 45 4YZ 0.00275 46 4 H 1S 0.52524 47 2S 0.30651 48 5 H 1S 0.51961 49 2S 0.27800 50 6 H 1S 0.52228 51 2S 0.29827 52 7 C 1S 1.99231 53 2S 0.69285 54 2PX 0.59817 55 2PY 0.71341 56 2PZ 0.74101 57 3S 0.68836 58 3PX 0.24659 59 3PY 0.29473 60 3PZ 0.38442 61 4XX 0.00100 62 4YY 0.00526 63 4ZZ 0.00965 64 4XY 0.00802 65 4XZ 0.00669 66 4YZ 0.00218 67 8 C 1S 1.99213 68 2S 0.69885 69 2PX 0.62208 70 2PY 0.71689 71 2PZ 0.76182 72 3S 0.64823 73 3PX 0.26642 74 3PY 0.17112 75 3PZ 0.36567 76 4XX -0.01511 77 4YY 0.00660 78 4ZZ 0.00789 79 4XY 0.01134 80 4XZ 0.00453 81 4YZ 0.01232 82 9 C 1S 1.99229 83 2S 0.73546 84 2PX 0.45661 85 2PY 0.76811 86 2PZ 0.75423 87 3S 0.69163 88 3PX 0.21441 89 3PY 0.23621 90 3PZ 0.34109 91 4XX -0.00958 92 4YY -0.00336 93 4ZZ 0.00847 94 4XY 0.00787 95 4XZ 0.00618 96 4YZ 0.01170 97 10 H 1S 0.51378 98 2S 0.20336 99 11 H 1S 0.51403 100 2S 0.20504 101 12 H 1S 0.51588 102 2S 0.22118 103 13 H 1S 0.51652 104 2S 0.22394 105 14 H 1S 0.50517 106 2S 0.23256 107 15 H 1S 0.51204 108 2S 0.22143 109 16 H 1S 0.52958 110 2S 0.29991 111 17 H 1S 0.52721 112 2S 0.31132 113 18 H 1S 0.52237 114 2S 0.29914 115 19 H 1S 0.51956 116 2S 0.27768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105324 0.374727 -0.053050 0.004409 -0.003189 -0.004182 2 C 0.374727 4.918783 0.374354 -0.028923 -0.027114 -0.035330 3 C -0.053050 0.374354 5.106926 0.370269 0.379252 0.378865 4 H 0.004409 -0.028923 0.370269 0.541735 -0.023365 -0.028518 5 H -0.003189 -0.027114 0.379252 -0.023365 0.492050 -0.024292 6 H -0.004182 -0.035330 0.378865 -0.028518 -0.024292 0.529087 7 C -0.049606 0.298308 -0.052865 -0.006936 0.004909 -0.005446 8 C -0.008755 -0.013328 0.003070 0.000007 -0.000082 0.000029 9 C 0.002393 -0.016914 0.001535 -0.000060 -0.000044 -0.000003 10 H -0.000050 0.000736 -0.000001 -0.000006 0.000000 0.000001 11 H -0.000027 0.000093 -0.000047 0.000029 -0.000001 0.000004 12 H 0.000241 0.000449 -0.000079 -0.000001 0.000001 0.000005 13 H -0.000125 -0.000019 0.000276 -0.000004 -0.000013 0.000008 14 H 0.004317 -0.030044 -0.003539 0.006443 0.000037 -0.000660 15 H -0.003217 -0.017187 -0.000791 -0.000081 -0.000097 0.002594 16 H -0.039980 0.384974 -0.038464 -0.003079 -0.003353 0.004851 17 H 0.369400 -0.030240 0.004412 -0.000160 0.000005 -0.000036 18 H 0.378945 -0.034693 -0.003989 -0.000013 -0.000280 0.003820 19 H 0.380119 -0.027816 -0.003014 0.000011 0.003186 -0.000246 7 8 9 10 11 12 1 C -0.049606 -0.008755 0.002393 -0.000050 -0.000027 0.000241 2 C 0.298308 -0.013328 -0.016914 0.000736 0.000093 0.000449 3 C -0.052865 0.003070 0.001535 -0.000001 -0.000047 -0.000079 4 H -0.006936 0.000007 -0.000060 -0.000006 0.000029 -0.000001 5 H 0.004909 -0.000082 -0.000044 0.000000 -0.000001 0.000001 6 H -0.005446 0.000029 -0.000003 0.000001 0.000004 0.000005 7 C 5.406605 0.173260 0.058740 -0.007058 -0.009038 -0.013886 8 C 0.173260 5.102999 0.359652 -0.027145 -0.029635 0.381746 9 C 0.058740 0.359652 5.117477 0.366679 0.369901 -0.029818 10 H -0.007058 -0.027145 0.366679 0.410397 -0.020464 -0.003516 11 H -0.009038 -0.029635 0.369901 -0.020464 0.411110 0.002253 12 H -0.013886 0.381746 -0.029818 -0.003516 0.002253 0.420915 13 H -0.025926 0.385558 -0.029217 0.002184 -0.003469 -0.018797 14 H 0.316152 -0.044700 0.031715 -0.004726 -0.003861 0.001878 15 H 0.356810 -0.011565 -0.019559 0.000081 0.000909 -0.004097 16 H -0.052752 -0.003045 -0.001452 0.000028 0.001317 0.000135 17 H -0.004981 0.002983 0.000355 -0.000002 -0.000005 -0.000458 18 H -0.006443 -0.000376 0.000007 0.000002 0.000002 0.000088 19 H 0.004787 0.000122 -0.000069 0.000000 0.000001 -0.000001 13 14 15 16 17 18 1 C -0.000125 0.004317 -0.003217 -0.039980 0.369400 0.378945 2 C -0.000019 -0.030044 -0.017187 0.384974 -0.030240 -0.034693 3 C 0.000276 -0.003539 -0.000791 -0.038464 0.004412 -0.003989 4 H -0.000004 0.006443 -0.000081 -0.003079 -0.000160 -0.000013 5 H -0.000013 0.000037 -0.000097 -0.003353 0.000005 -0.000280 6 H 0.000008 -0.000660 0.002594 0.004851 -0.000036 0.003820 7 C -0.025926 0.316152 0.356810 -0.052752 -0.004981 -0.006443 8 C 0.385558 -0.044700 -0.011565 -0.003045 0.002983 -0.000376 9 C -0.029217 0.031715 -0.019559 -0.001452 0.000355 0.000007 10 H 0.002184 -0.004726 0.000081 0.000028 -0.000002 0.000002 11 H -0.003469 -0.003861 0.000909 0.001317 -0.000005 0.000002 12 H -0.018797 0.001878 -0.004097 0.000135 -0.000458 0.000088 13 H 0.421268 0.001477 0.001488 0.002568 0.003315 0.000012 14 H 0.001477 0.488083 -0.023231 -0.001397 -0.000104 0.000006 15 H 0.001488 -0.023231 0.443635 0.003992 -0.000106 0.003933 16 H 0.002568 -0.001397 0.003992 0.576796 -0.003178 0.004863 17 H 0.003315 -0.000104 -0.000106 -0.003178 0.550142 -0.028654 18 H 0.000012 0.000006 0.003933 0.004863 -0.028654 0.528584 19 H -0.000126 -0.000120 -0.000035 -0.003333 -0.024155 -0.024299 19 1 C 0.380119 2 C -0.027816 3 C -0.003014 4 H 0.000011 5 H 0.003186 6 H -0.000246 7 C 0.004787 8 C 0.000122 9 C -0.000069 10 H 0.000000 11 H 0.000001 12 H -0.000001 13 H -0.000126 14 H -0.000120 15 H -0.000035 16 H -0.003333 17 H -0.024155 18 H -0.024299 19 H 0.492227 Mulliken charges: 1 1 C -0.457694 2 C -0.090814 3 C -0.463120 4 H 0.168243 5 H 0.202390 6 H 0.179448 7 C -0.384633 8 C -0.270793 9 C -0.211316 10 H 0.282857 11 H 0.280929 12 H 0.262942 13 H 0.259543 14 H 0.262275 15 H 0.266524 16 H 0.170510 17 H 0.161465 18 H 0.178485 19 H 0.202759 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085016 2 C 0.079696 3 C 0.086962 7 C 0.144165 8 C 0.251692 9 C 0.352469 Electronic spatial extent (au): = 734.4643 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7433 Y= -0.9733 Z= 0.1580 Tot= 4.8447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6574 YY= -32.3711 ZZ= -34.0420 XY= 2.2883 XZ= -0.5074 YZ= 0.2165 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3661 YY= -3.3476 ZZ= -5.0185 XY= 2.2883 XZ= -0.5074 YZ= 0.2165 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.4017 YYY= -0.8640 ZZZ= 1.4619 XYY= -6.9861 XXY= -6.7678 XXZ= -0.8006 XZZ= -4.8496 YZZ= -0.2638 YYZ= -0.7592 XYZ= -1.4388 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -518.5611 YYYY= -245.7228 ZZZZ= -81.0284 XXXY= 22.5696 XXXZ= -11.6969 YYYX= 1.3333 YYYZ= 0.3604 ZZZX= 2.6937 ZZZY= 1.9896 XXYY= -125.6681 XXZZ= -105.0616 YYZZ= -54.3888 XXYZ= 2.1406 YYXZ= -1.2636 ZZXY= 2.0578 N-N= 2.509566043397D+02 E-N=-1.036925072260D+03 KE= 2.337416967811D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.482467 15.883800 2 O -10.441002 15.885767 3 O -10.435892 15.882626 4 O -10.380023 15.889124 5 O -10.327369 15.882011 6 O -10.326254 15.882053 7 O -1.079277 1.375949 8 O -0.967192 1.396472 9 O -0.860166 1.415488 10 O -0.848253 1.288300 11 O -0.828576 1.374960 12 O -0.754841 1.121682 13 O -0.709834 1.125566 14 O -0.681387 1.156825 15 O -0.642782 1.056988 16 O -0.613800 1.106538 17 O -0.611757 1.093175 18 O -0.588225 1.102988 19 O -0.574055 1.125224 20 O -0.540964 1.096936 21 O -0.525729 1.088723 22 O -0.508469 1.251873 23 O -0.498356 1.118662 24 O -0.496741 1.269120 25 V -0.258689 1.554626 26 V -0.119396 1.367659 27 V -0.099244 1.032137 28 V -0.088916 0.915574 29 V -0.072566 1.139411 30 V -0.051990 1.146924 31 V -0.025171 1.057888 32 V -0.014092 1.153581 33 V 0.005930 1.103612 34 V 0.007429 1.020071 35 V 0.019211 1.167803 36 V 0.030888 1.082501 37 V 0.035187 1.045310 38 V 0.043912 1.084722 39 V 0.062595 1.223435 40 V 0.076408 1.376459 41 V 0.089833 1.300388 42 V 0.093708 1.323573 43 V 0.106326 1.460075 44 V 0.268655 1.562657 45 V 0.296241 1.846365 46 V 0.315449 1.687074 47 V 0.344202 1.900609 48 V 0.357652 1.799909 49 V 0.359228 1.735617 50 V 0.391193 1.931538 51 V 0.408524 2.148144 52 V 0.453566 2.397916 53 V 0.461846 1.973842 54 V 0.496852 2.433711 55 V 0.538586 2.360355 56 V 0.551318 2.476620 57 V 0.557541 2.310033 58 V 0.578577 2.148443 59 V 0.624700 2.527040 60 V 0.644386 2.581340 61 V 0.647431 2.505886 62 V 0.657730 2.533085 63 V 0.683749 2.431242 64 V 0.716364 2.392866 65 V 0.733796 2.630187 66 V 0.742392 2.477344 67 V 0.754842 2.424763 68 V 0.761136 2.247033 69 V 0.769674 2.415988 70 V 0.784848 2.475037 71 V 0.798298 2.443890 72 V 0.826678 2.637694 73 V 0.834483 2.460902 74 V 0.865883 2.583934 75 V 0.947795 2.167918 76 V 1.003856 2.256746 77 V 1.043325 2.423720 78 V 1.220148 2.664616 79 V 1.265902 2.609670 80 V 1.289092 2.519603 81 V 1.378211 2.633047 82 V 1.405644 2.798460 83 V 1.463037 2.739682 84 V 1.513278 2.940439 85 V 1.534051 3.061186 86 V 1.610631 3.077250 87 V 1.634265 3.122267 88 V 1.664194 3.125903 89 V 1.690022 3.125350 90 V 1.728980 3.183987 91 V 1.786328 3.390036 92 V 1.794205 3.321267 93 V 1.826566 3.290442 94 V 1.866481 3.458650 95 V 1.895473 3.377592 96 V 1.922236 3.490758 97 V 1.959659 3.439175 98 V 2.044892 3.600890 99 V 2.088075 3.611127 100 V 2.102782 3.623086 101 V 2.119695 3.688009 102 V 2.172114 3.753098 103 V 2.204585 3.793250 104 V 2.307326 3.992231 105 V 2.343099 4.020851 106 V 2.385850 4.021997 107 V 2.392226 4.071178 108 V 2.427351 4.365639 109 V 2.534289 4.283545 110 V 2.559311 4.322364 111 V 3.865767 10.136218 112 V 4.011607 10.216817 113 V 4.095533 10.257896 114 V 4.135645 10.299703 115 V 4.180448 10.462822 116 V 4.402267 10.537580 Total kinetic energy from orbitals= 2.337416967811D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/611655/Gau-23685.EIn" output file "/scratch/webmo-13362/611655/Gau-23685.EOu" message file "/scratch/webmo-13362/611655/Gau-23685.EMs" fchk file "/scratch/webmo-13362/611655/Gau-23685.EFC" mat. el file "/scratch/webmo-13362/611655/Gau-23685.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/611655/Gau-23685.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 50 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 50 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 50 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 118 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 118 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 118 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 150 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 19 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 36 to matrix element file. Write BOND TYPES from file 0 offset 0 length 36 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 19 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 19 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 76 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 19 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 19 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 19 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 19 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 19 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 19 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 19 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 57 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 57 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 6786 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 6786 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 6786 length 6786 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 6786 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 13456 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 20358 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 116 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 13456 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 6786 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 6786 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 6786 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 6786 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: C6H13(+1) primary cation C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.32733 2 C 1 s Val( 2s) 1.10714 -0.33456 3 C 1 s Ryd( 3s) 0.00050 1.16471 4 C 1 s Ryd( 4s) 0.00003 4.07183 5 C 1 px Val( 2p) 1.23725 -0.23184 6 C 1 px Ryd( 3p) 0.00263 0.56600 7 C 1 py Val( 2p) 1.08352 -0.20522 8 C 1 py Ryd( 3p) 0.00196 0.47015 9 C 1 pz Val( 2p) 1.25463 -0.23251 10 C 1 pz Ryd( 3p) 0.00188 0.52687 11 C 1 dxy Ryd( 3d) 0.00107 1.97284 12 C 1 dxz Ryd( 3d) 0.00091 1.88345 13 C 1 dyz Ryd( 3d) 0.00025 1.74929 14 C 1 dx2y2 Ryd( 3d) 0.00062 1.89340 15 C 1 dz2 Ryd( 3d) 0.00135 2.00155 16 C 2 s Cor( 1s) 1.99999 -10.37997 17 C 2 s Val( 2s) 0.99251 -0.33062 18 C 2 s Ryd( 3s) 0.00086 1.36405 19 C 2 s Ryd( 4s) 0.00005 4.19151 20 C 2 px Val( 2p) 0.98717 -0.23013 21 C 2 px Ryd( 3p) 0.00286 0.58418 22 C 2 py Val( 2p) 1.07675 -0.22995 23 C 2 py Ryd( 3p) 0.00186 0.56136 24 C 2 pz Val( 2p) 1.18394 -0.25363 25 C 2 pz Ryd( 3p) 0.00323 0.70317 26 C 2 dxy Ryd( 3d) 0.00072 2.05350 27 C 2 dxz Ryd( 3d) 0.00083 1.91780 28 C 2 dyz Ryd( 3d) 0.00047 1.78947 29 C 2 dx2y2 Ryd( 3d) 0.00086 1.95116 30 C 2 dz2 Ryd( 3d) 0.00122 2.02609 31 C 3 s Cor( 1s) 1.99999 -10.32622 32 C 3 s Val( 2s) 1.10968 -0.33506 33 C 3 s Ryd( 3s) 0.00046 1.17072 34 C 3 s Ryd( 4s) 0.00003 4.07704 35 C 3 px Val( 2p) 1.17209 -0.22057 36 C 3 px Ryd( 3p) 0.00235 0.52086 37 C 3 py Val( 2p) 1.14274 -0.21415 38 C 3 py Ryd( 3p) 0.00220 0.51102 39 C 3 pz Val( 2p) 1.25540 -0.23092 40 C 3 pz Ryd( 3p) 0.00190 0.52922 41 C 3 dxy Ryd( 3d) 0.00091 1.97616 42 C 3 dxz Ryd( 3d) 0.00082 1.88573 43 C 3 dyz Ryd( 3d) 0.00033 1.74948 44 C 3 dx2y2 Ryd( 3d) 0.00079 1.88284 45 C 3 dz2 Ryd( 3d) 0.00136 2.00531 46 H 4 s Val( 1s) 0.75527 -0.03915 47 H 4 s Ryd( 2s) 0.00065 0.53801 48 H 5 s Val( 1s) 0.72749 -0.01645 49 H 5 s Ryd( 2s) 0.00050 0.53304 50 H 6 s Val( 1s) 0.75043 -0.03480 51 H 6 s Ryd( 2s) 0.00086 0.53692 52 C 7 s Cor( 1s) 1.99999 -10.44095 53 C 7 s Val( 2s) 1.09592 -0.44929 54 C 7 s Ryd( 3s) 0.00161 1.30116 55 C 7 s Ryd( 4s) 0.00002 3.95789 56 C 7 px Val( 2p) 0.90971 -0.30046 57 C 7 px Ryd( 3p) 0.00195 0.53941 58 C 7 py Val( 2p) 1.19489 -0.32955 59 C 7 py Ryd( 3p) 0.00155 0.60253 60 C 7 pz Val( 2p) 1.22582 -0.32143 61 C 7 pz Ryd( 3p) 0.00190 0.56614 62 C 7 dxy Ryd( 3d) 0.00102 1.83204 63 C 7 dxz Ryd( 3d) 0.00094 1.83969 64 C 7 dyz Ryd( 3d) 0.00028 1.67438 65 C 7 dx2y2 Ryd( 3d) 0.00126 1.88915 66 C 7 dz2 Ryd( 3d) 0.00189 1.96600 67 C 8 s Cor( 1s) 1.99999 -10.43585 68 C 8 s Val( 2s) 1.08158 -0.41141 69 C 8 s Ryd( 3s) 0.00082 1.05946 70 C 8 s Ryd( 4s) 0.00003 4.07320 71 C 8 px Val( 2p) 0.96253 -0.30970 72 C 8 px Ryd( 3p) 0.00278 0.46971 73 C 8 py Val( 2p) 1.09003 -0.28732 74 C 8 py Ryd( 3p) 0.00267 0.36689 75 C 8 pz Val( 2p) 1.25513 -0.31531 76 C 8 pz Ryd( 3p) 0.00499 0.66953 77 C 8 dxy Ryd( 3d) 0.00162 1.93162 78 C 8 dxz Ryd( 3d) 0.00060 1.71294 79 C 8 dyz Ryd( 3d) 0.00127 1.96846 80 C 8 dx2y2 Ryd( 3d) 0.00094 1.80317 81 C 8 dz2 Ryd( 3d) 0.00118 1.81911 82 C 9 s Cor( 1s) 1.99999 -10.48243 83 C 9 s Val( 2s) 1.12825 -0.46009 84 C 9 s Ryd( 3s) 0.00055 0.94498 85 C 9 s Ryd( 4s) 0.00004 3.95290 86 C 9 px Val( 2p) 0.70396 -0.32922 87 C 9 px Ryd( 3p) 0.00207 0.40298 88 C 9 py Val( 2p) 1.10397 -0.30402 89 C 9 py Ryd( 3p) 0.00133 0.34648 90 C 9 pz Val( 2p) 1.19792 -0.32836 91 C 9 pz Ryd( 3p) 0.00343 0.61998 92 C 9 dxy Ryd( 3d) 0.00116 1.83498 93 C 9 dxz Ryd( 3d) 0.00101 1.67930 94 C 9 dyz Ryd( 3d) 0.00138 1.87564 95 C 9 dx2y2 Ryd( 3d) 0.00113 1.83330 96 C 9 dz2 Ryd( 3d) 0.00094 1.77991 97 H 10 s Val( 1s) 0.70697 -0.09488 98 H 10 s Ryd( 2s) 0.00060 0.40210 99 H 11 s Val( 1s) 0.70931 -0.09677 100 H 11 s Ryd( 2s) 0.00062 0.40607 101 H 12 s Val( 1s) 0.69568 -0.06704 102 H 12 s Ryd( 2s) 0.00049 0.42606 103 H 13 s Val( 1s) 0.70220 -0.07294 104 H 13 s Ryd( 2s) 0.00070 0.49140 105 H 14 s Val( 1s) 0.65448 -0.12041 106 H 14 s Ryd( 2s) 0.00114 0.52908 107 H 15 s Val( 1s) 0.68272 -0.06435 108 H 15 s Ryd( 2s) 0.00124 0.44050 109 H 16 s Val( 1s) 0.73546 -0.05350 110 H 16 s Ryd( 2s) 0.00191 0.50592 111 H 17 s Val( 1s) 0.76149 -0.04389 112 H 17 s Ryd( 2s) 0.00067 0.56347 113 H 18 s Val( 1s) 0.75063 -0.03642 114 H 18 s Ryd( 2s) 0.00088 0.53706 115 H 19 s Val( 1s) 0.72696 -0.01807 116 H 19 s Ryd( 2s) 0.00050 0.53349 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.69373 1.99999 4.68254 0.01119 6.69373 C 2 -0.25332 1.99999 4.24037 0.01296 6.25332 C 3 -0.69106 1.99999 4.67991 0.01116 6.69106 H 4 0.24408 0.00000 0.75527 0.00065 0.75592 H 5 0.27201 0.00000 0.72749 0.00050 0.72799 H 6 0.24871 0.00000 0.75043 0.00086 0.75129 C 7 -0.43875 1.99999 4.42633 0.01242 6.43875 C 8 -0.40617 1.99999 4.38927 0.01690 6.40617 C 9 -0.14712 1.99999 4.13409 0.01303 6.14712 H 10 0.29244 0.00000 0.70697 0.00060 0.70756 H 11 0.29006 0.00000 0.70931 0.00062 0.70994 H 12 0.30383 0.00000 0.69568 0.00049 0.69617 H 13 0.29709 0.00000 0.70220 0.00070 0.70291 H 14 0.34438 0.00000 0.65448 0.00114 0.65562 H 15 0.31604 0.00000 0.68272 0.00124 0.68396 H 16 0.26263 0.00000 0.73546 0.00191 0.73737 H 17 0.23784 0.00000 0.76149 0.00067 0.76216 H 18 0.24849 0.00000 0.75063 0.00088 0.75151 H 19 0.27254 0.00000 0.72696 0.00050 0.72746 ==================================================================== * Total * 1.00000 11.99996 35.91162 0.08842 48.00000 Natural Population --------------------------------------------------------- Core 11.99996 ( 99.9997% of 12) Valence 35.91162 ( 99.7545% of 36) Natural Minimal Basis 47.91158 ( 99.8158% of 48) Natural Rydberg Basis 0.08842 ( 0.1842% of 48) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.58)3p( 0.01) C 2 [core]2s( 0.99)2p( 3.25)3p( 0.01) C 3 [core]2s( 1.11)2p( 3.57)3p( 0.01) H 4 1s( 0.76) H 5 1s( 0.73) H 6 1s( 0.75) C 7 [core]2s( 1.10)2p( 3.33)3p( 0.01)3d( 0.01) C 8 [core]2s( 1.08)2p( 3.31)3p( 0.01)3d( 0.01) C 9 [core]2s( 1.13)2p( 3.01)3p( 0.01)3d( 0.01) H 10 1s( 0.71) H 11 1s( 0.71) H 12 1s( 0.70) H 13 1s( 0.70) H 14 1s( 0.65) H 15 1s( 0.68) H 16 1s( 0.74) H 17 1s( 0.76) H 18 1s( 0.75) H 19 1s( 0.73) 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 45.75779 2.24221 6 16 0 2 2 3 2 2 1.86 46.39323 1.60677 6 17 0 1 1 2 3 2 1.73 46.38641 1.61359 6 17 0 1 1 2 4 2 1.69 47.19447 0.80553 6 18 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99996 (100.000% of 12) Valence Lewis 35.19450 ( 97.763% of 36) ================== ============================= Total Lewis 47.19447 ( 98.322% of 48) ----------------------------------------------------- Valence non-Lewis 0.75529 ( 1.574% of 48) Rydberg non-Lewis 0.05024 ( 0.105% of 48) ================== ============================= Total non-Lewis 0.80553 ( 1.678% of 48) ------------------------------------------------------- (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. (1.99999) 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. (1.99999) 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. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (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 6. (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 7. (1.98027) BD ( 1) C 1- C 2 ( 47.64%) 0.6902* C 1 s( 27.74%)p 2.60( 72.20%)d 0.00( 0.06%) 0.0000 0.5266 -0.0091 0.0040 -0.3254 -0.0010 -0.7632 -0.0072 -0.1829 -0.0122 0.0154 0.0031 0.0082 -0.0137 -0.0107 ( 52.36%) 0.7236* C 2 s( 27.51%)p 2.63( 72.45%)d 0.00( 0.04%) 0.0000 0.5244 -0.0050 -0.0009 0.2945 0.0072 0.7743 0.0043 0.1945 -0.0161 0.0094 0.0022 0.0095 -0.0142 -0.0077 8. (1.98917) BD ( 1) C 1- H 17 ( 61.88%) 0.7866* C 1 s( 24.18%)p 3.13( 75.74%)d 0.00( 0.09%) 0.0000 0.4917 0.0010 -0.0010 -0.5656 0.0187 0.6287 0.0140 -0.2041 0.0039 -0.0238 0.0088 -0.0086 -0.0007 -0.0127 ( 38.12%) 0.6174* H 17 s(100.00%) 1.0000 0.0002 9. (1.98960) BD ( 1) C 1- H 18 ( 62.48%) 0.7905* C 1 s( 23.95%)p 3.17( 75.97%)d 0.00( 0.09%) 0.0000 0.4893 0.0045 -0.0012 0.1812 0.0097 0.0561 0.0208 0.8504 -0.0035 0.0008 0.0093 0.0009 0.0002 0.0278 ( 37.52%) 0.6125* H 18 s(100.00%) 1.0000 0.0010 10. (1.98249) BD ( 1) C 1- H 19 ( 63.47%) 0.7967* C 1 s( 24.09%)p 3.15( 75.82%)d 0.00( 0.08%) 0.0000 0.4909 0.0008 -0.0010 0.7349 -0.0050 0.1320 0.0159 -0.4477 0.0093 0.0043 -0.0226 -0.0024 0.0166 -0.0022 ( 36.53%) 0.6044* H 19 s(100.00%) 1.0000 0.0003 11. (1.97376) BD ( 1) C 2- C 3 ( 52.59%) 0.7252* C 2 s( 27.19%)p 2.68( 72.77%)d 0.00( 0.05%) 0.0000 0.5214 -0.0049 -0.0009 0.5618 0.0041 -0.6139 -0.0011 0.1865 -0.0175 -0.0166 0.0053 -0.0084 -0.0045 -0.0076 ( 47.41%) 0.6885* C 3 s( 27.64%)p 2.62( 72.30%)d 0.00( 0.06%) 0.0000 0.5256 -0.0096 0.0038 -0.5728 -0.0034 0.6040 0.0069 -0.1727 -0.0129 -0.0208 0.0052 -0.0060 -0.0002 -0.0111 12. (1.94695) BD ( 1) C 2- C 7 ( 45.59%) 0.6752* C 2 s( 22.78%)p 3.39( 77.15%)d 0.00( 0.07%) 0.0000 0.4771 -0.0112 -0.0008 -0.7483 -0.0123 -0.1476 -0.0079 0.4353 -0.0025 0.0069 -0.0189 -0.0039 0.0159 -0.0039 ( 54.41%) 0.7377* C 7 s( 29.02%)p 2.44( 70.94%)d 0.00( 0.04%) 0.0000 0.5386 -0.0096 -0.0033 0.7173 0.0017 0.1680 -0.0049 -0.4081 0.0026 0.0026 -0.0193 -0.0042 0.0046 0.0008 13. (1.97183) BD ( 1) C 2- H 16 ( 63.31%) 0.7957* C 2 s( 22.54%)p 3.43( 77.37%)d 0.00( 0.09%) 0.0000 0.4745 0.0160 0.0023 -0.1910 0.0216 -0.0330 0.0022 -0.8577 0.0089 0.0012 0.0150 0.0030 0.0028 0.0259 ( 36.69%) 0.6058* H 16 s(100.00%) 1.0000 0.0038 14. (1.98914) BD ( 1) C 3- H 4 ( 62.18%) 0.7885* C 3 s( 24.13%)p 3.14( 75.78%)d 0.00( 0.09%) 0.0000 0.4913 0.0017 -0.0010 -0.3041 0.0226 -0.7816 -0.0060 -0.2321 0.0027 0.0176 0.0059 0.0124 -0.0157 -0.0120 ( 37.82%) 0.6150* H 4 s(100.00%) 1.0000 0.0003 15. (1.98232) BD ( 1) C 3- H 5 ( 63.44%) 0.7965* C 3 s( 24.13%)p 3.14( 75.79%)d 0.00( 0.08%) 0.0000 0.4913 0.0005 -0.0010 0.7391 0.0010 0.1500 -0.0173 -0.4344 0.0093 0.0087 -0.0212 -0.0062 0.0155 -0.0030 ( 36.56%) 0.6046* H 5 s(100.00%) 1.0000 0.0003 16. (1.98979) BD ( 1) C 3- H 6 ( 62.49%) 0.7905* C 3 s( 24.05%)p 3.15( 75.87%)d 0.00( 0.09%) 0.0000 0.4904 0.0045 -0.0011 0.1778 0.0173 -0.0138 -0.0163 0.8522 -0.0038 -0.0007 0.0084 0.0010 0.0008 0.0281 ( 37.51%) 0.6124* H 6 s(100.00%) 1.0000 0.0010 17. (1.69263) BD ( 1) C 7- C 8 ( 51.74%) 0.7193* C 7 s( 19.47%)p 4.13( 80.42%)d 0.01( 0.11%) 0.0000 0.4412 0.0012 0.0010 -0.6151 0.0094 0.6019 0.0079 -0.2517 0.0129 -0.0177 0.0175 -0.0062 0.0183 -0.0099 ( 48.26%) 0.6947* C 8 s( 15.50%)p 5.44( 84.32%)d 0.01( 0.18%) 0.0000 0.3937 0.0001 0.0004 0.7686 0.0009 -0.3888 0.0181 0.3175 0.0112 -0.0333 0.0069 -0.0143 -0.0142 -0.0151 18. (1.82494) BD ( 1) C 7- H 14 ( 64.82%) 0.8051* C 7 s( 29.19%)p 2.42( 70.70%)d 0.00( 0.11%) 0.0000 0.5402 0.0094 0.0025 -0.3065 0.0151 -0.7693 0.0003 -0.1433 0.0229 0.0175 0.0077 0.0078 -0.0178 -0.0190 ( 35.18%) 0.5932* H 14 s(100.00%) 1.0000 0.0029 19. (1.95409) BD ( 1) C 7- H 15 ( 65.52%) 0.8094* C 7 s( 22.27%)p 3.48( 77.62%)d 0.00( 0.10%) 0.0000 0.4720 -0.0023 0.0000 0.1078 0.0069 0.1268 -0.0091 0.8651 0.0025 -0.0019 -0.0069 0.0056 -0.0047 0.0302 ( 34.48%) 0.5872* H 15 s(100.00%) 1.0000 0.0037 20. (1.99116) BD ( 1) C 8- C 9 ( 49.54%) 0.7039* C 8 s( 28.76%)p 2.47( 71.14%)d 0.00( 0.10%) 0.0000 0.5359 -0.0202 -0.0016 -0.5145 -0.0313 -0.6374 -0.0114 -0.1979 -0.0118 0.0180 0.0033 0.0066 -0.0203 -0.0160 ( 50.46%) 0.7103* C 9 s( 33.49%)p 1.98( 66.42%)d 0.00( 0.09%) 0.0000 0.5785 -0.0155 -0.0021 0.0513 -0.0076 0.8128 0.0246 0.0180 -0.0027 0.0189 0.0027 0.0074 -0.0171 -0.0132 21. (1.97973) BD ( 1) C 8- H 12 ( 65.19%) 0.8074* C 8 s( 27.78%)p 2.60( 72.14%)d 0.00( 0.08%) 0.0000 0.5271 0.0063 0.0006 -0.2904 0.0039 0.4791 0.0185 0.6375 -0.0289 -0.0036 -0.0129 0.0189 -0.0018 0.0162 ( 34.81%) 0.5900* H 12 s(100.00%) 1.0000 0.0018 22. (1.97920) BD ( 1) C 8- H 13 ( 64.91%) 0.8057* C 8 s( 27.85%)p 2.59( 72.07%)d 0.00( 0.08%) 0.0000 0.5276 0.0085 0.0005 0.2392 -0.0226 0.4589 0.0208 -0.6719 0.0222 0.0096 -0.0147 -0.0154 -0.0005 0.0158 ( 35.09%) 0.5923* H 13 s(100.00%) 1.0000 0.0023 23. (1.98878) BD ( 1) C 9- H 10 ( 64.73%) 0.8045* C 9 s( 31.21%)p 2.20( 68.69%)d 0.00( 0.09%) 0.0000 0.5587 0.0062 0.0006 -0.4500 -0.0111 -0.3818 -0.0082 0.5812 -0.0267 0.0127 -0.0179 -0.0176 -0.0009 0.0117 ( 35.27%) 0.5939* H 10 s(100.00%) 1.0000 0.0021 24. (1.98866) BD ( 1) C 9- H 11 ( 64.61%) 0.8038* C 9 s( 30.98%)p 2.23( 68.93%)d 0.00( 0.09%) 0.0000 0.5565 0.0066 0.0005 0.0719 -0.0273 -0.3842 -0.0087 -0.7318 0.0115 -0.0030 -0.0099 0.0216 -0.0049 0.0184 ( 35.39%) 0.5949* H 11 s(100.00%) 1.0000 0.0021 ---------------- non-Lewis ---------------------------------------------------- 25. (0.55597) LV ( 1) C 9 s( 4.21%)p22.71( 95.55%)d 0.06( 0.24%) 0.0000 0.2051 -0.0030 0.0027 0.8870 -0.0043 -0.2102 0.0118 0.3527 -0.0008 0.0159 0.0271 0.0069 0.0356 -0.0116 26. (0.01271) BD*( 1) C 1- C 2 ( 52.36%) 0.7236* C 1 s( 27.74%)p 2.60( 72.20%)d 0.00( 0.06%) 0.0000 0.5266 -0.0091 0.0040 -0.3254 -0.0010 -0.7632 -0.0072 -0.1829 -0.0122 0.0154 0.0031 0.0082 -0.0137 -0.0107 ( 47.64%) -0.6902* C 2 s( 27.51%)p 2.63( 72.45%)d 0.00( 0.04%) 0.0000 0.5244 -0.0050 -0.0009 0.2945 0.0072 0.7743 0.0043 0.1945 -0.0161 0.0094 0.0022 0.0095 -0.0142 -0.0077 27. (0.00519) BD*( 1) C 1- H 17 ( 38.12%) 0.6174* C 1 s( 24.18%)p 3.13( 75.74%)d 0.00( 0.09%) 0.0000 -0.4917 -0.0010 0.0010 0.5656 -0.0187 -0.6287 -0.0140 0.2041 -0.0039 0.0238 -0.0088 0.0086 0.0007 0.0127 ( 61.88%) -0.7866* H 17 s(100.00%) -1.0000 -0.0002 28. (0.00668) BD*( 1) C 1- H 18 ( 37.52%) 0.6125* C 1 s( 23.95%)p 3.17( 75.97%)d 0.00( 0.09%) 0.0000 -0.4893 -0.0045 0.0012 -0.1812 -0.0097 -0.0561 -0.0208 -0.8504 0.0035 -0.0008 -0.0093 -0.0009 -0.0002 -0.0278 ( 62.48%) -0.7905* H 18 s(100.00%) -1.0000 -0.0010 29. (0.00421) BD*( 1) C 1- H 19 ( 36.53%) 0.6044* C 1 s( 24.09%)p 3.15( 75.82%)d 0.00( 0.08%) 0.0000 -0.4909 -0.0008 0.0010 -0.7349 0.0050 -0.1320 -0.0159 0.4477 -0.0093 -0.0043 0.0226 0.0024 -0.0166 0.0022 ( 63.47%) -0.7967* H 19 s(100.00%) -1.0000 -0.0003 30. (0.01195) BD*( 1) C 2- C 3 ( 47.41%) 0.6885* C 2 s( 27.19%)p 2.68( 72.77%)d 0.00( 0.05%) 0.0000 -0.5214 0.0049 0.0009 -0.5618 -0.0041 0.6139 0.0011 -0.1865 0.0175 0.0166 -0.0053 0.0084 0.0045 0.0076 ( 52.59%) -0.7252* C 3 s( 27.64%)p 2.62( 72.30%)d 0.00( 0.06%) 0.0000 -0.5256 0.0096 -0.0038 0.5728 0.0034 -0.6040 -0.0069 0.1727 0.0129 0.0208 -0.0052 0.0060 0.0002 0.0111 31. (0.02788) BD*( 1) C 2- C 7 ( 54.41%) 0.7377* C 2 s( 22.78%)p 3.39( 77.15%)d 0.00( 0.07%) 0.0000 -0.4771 0.0112 0.0008 0.7483 0.0123 0.1476 0.0079 -0.4353 0.0025 -0.0069 0.0189 0.0039 -0.0159 0.0039 ( 45.59%) -0.6752* C 7 s( 29.02%)p 2.44( 70.94%)d 0.00( 0.04%) 0.0000 -0.5386 0.0096 0.0033 -0.7173 -0.0017 -0.1680 0.0049 0.4081 -0.0026 -0.0026 0.0193 0.0042 -0.0046 -0.0008 32. (0.01881) BD*( 1) C 2- H 16 ( 36.69%) 0.6058* C 2 s( 22.54%)p 3.43( 77.37%)d 0.00( 0.09%) 0.0000 -0.4745 -0.0160 -0.0023 0.1910 -0.0216 0.0330 -0.0022 0.8577 -0.0089 -0.0012 -0.0150 -0.0030 -0.0028 -0.0259 ( 63.31%) -0.7957* H 16 s(100.00%) -1.0000 -0.0038 33. (0.00476) BD*( 1) C 3- H 4 ( 37.82%) 0.6150* C 3 s( 24.13%)p 3.14( 75.78%)d 0.00( 0.09%) 0.0000 -0.4913 -0.0017 0.0010 0.3041 -0.0226 0.7816 0.0060 0.2321 -0.0027 -0.0176 -0.0059 -0.0124 0.0157 0.0120 ( 62.18%) -0.7885* H 4 s(100.00%) -1.0000 -0.0003 34. (0.00442) BD*( 1) C 3- H 5 ( 36.56%) 0.6046* C 3 s( 24.13%)p 3.14( 75.79%)d 0.00( 0.08%) 0.0000 -0.4913 -0.0005 0.0010 -0.7391 -0.0010 -0.1500 0.0173 0.4344 -0.0093 -0.0087 0.0212 0.0062 -0.0155 0.0030 ( 63.44%) -0.7965* H 5 s(100.00%) -1.0000 -0.0003 35. (0.00654) BD*( 1) C 3- H 6 ( 37.51%) 0.6124* C 3 s( 24.05%)p 3.15( 75.87%)d 0.00( 0.09%) 0.0000 -0.4904 -0.0045 0.0011 -0.1778 -0.0173 0.0138 0.0163 -0.8522 0.0038 0.0007 -0.0084 -0.0010 -0.0008 -0.0281 ( 62.49%) -0.7905* H 6 s(100.00%) -1.0000 -0.0010 36. (0.01834) BD*( 1) C 7- C 8 ( 48.26%) 0.6947* C 7 s( 19.47%)p 4.13( 80.42%)d 0.01( 0.11%) 0.0000 0.4412 0.0012 0.0010 -0.6151 0.0094 0.6019 0.0079 -0.2517 0.0129 -0.0177 0.0175 -0.0062 0.0183 -0.0099 ( 51.74%) -0.7193* C 8 s( 15.50%)p 5.44( 84.32%)d 0.01( 0.18%) 0.0000 0.3937 0.0001 0.0004 0.7686 0.0009 -0.3888 0.0181 0.3175 0.0112 -0.0333 0.0069 -0.0143 -0.0142 -0.0151 37. (0.01912) BD*( 1) C 7- H 14 ( 35.18%) 0.5932* C 7 s( 29.19%)p 2.42( 70.70%)d 0.00( 0.11%) 0.0000 -0.5402 -0.0094 -0.0025 0.3065 -0.0151 0.7693 -0.0003 0.1433 -0.0229 -0.0175 -0.0077 -0.0078 0.0178 0.0190 ( 64.82%) -0.8051* H 14 s(100.00%) -1.0000 -0.0029 38. (0.01361) BD*( 1) C 7- H 15 ( 34.48%) 0.5872* C 7 s( 22.27%)p 3.48( 77.62%)d 0.00( 0.10%) 0.0000 -0.4720 0.0023 0.0000 -0.1078 -0.0069 -0.1268 0.0091 -0.8651 -0.0025 0.0019 0.0069 -0.0056 0.0047 -0.0302 ( 65.52%) -0.8094* H 15 s(100.00%) -1.0000 -0.0037 39. (0.00609) BD*( 1) C 8- C 9 ( 50.46%) 0.7103* C 8 s( 28.76%)p 2.47( 71.14%)d 0.00( 0.10%) 0.0000 -0.5359 0.0202 0.0016 0.5145 0.0313 0.6374 0.0114 0.1979 0.0118 -0.0180 -0.0033 -0.0066 0.0203 0.0160 ( 49.54%) -0.7039* C 9 s( 33.49%)p 1.98( 66.42%)d 0.00( 0.09%) 0.0000 -0.5785 0.0155 0.0021 -0.0513 0.0076 -0.8128 -0.0246 -0.0180 0.0027 -0.0189 -0.0027 -0.0074 0.0171 0.0132 40. (0.00999) BD*( 1) C 8- H 12 ( 34.81%) 0.5900* C 8 s( 27.78%)p 2.60( 72.14%)d 0.00( 0.08%) 0.0000 -0.5271 -0.0063 -0.0006 0.2904 -0.0039 -0.4791 -0.0185 -0.6375 0.0289 0.0036 0.0129 -0.0189 0.0018 -0.0162 ( 65.19%) -0.8074* H 12 s(100.00%) -1.0000 -0.0018 41. (0.01198) BD*( 1) C 8- H 13 ( 35.09%) 0.5923* C 8 s( 27.85%)p 2.59( 72.07%)d 0.00( 0.08%) 0.0000 -0.5276 -0.0085 -0.0005 -0.2392 0.0226 -0.4589 -0.0208 0.6719 -0.0222 -0.0096 0.0147 0.0154 0.0005 -0.0158 ( 64.91%) -0.8057* H 13 s(100.00%) -1.0000 -0.0023 42. (0.00850) BD*( 1) C 9- H 10 ( 35.27%) 0.5939* C 9 s( 31.21%)p 2.20( 68.69%)d 0.00( 0.09%) 0.0000 -0.5587 -0.0062 -0.0006 0.4500 0.0111 0.3818 0.0082 -0.5812 0.0267 -0.0127 0.0179 0.0176 0.0009 -0.0117 ( 64.73%) -0.8045* H 10 s(100.00%) -1.0000 -0.0021 43. (0.00854) BD*( 1) C 9- H 11 ( 35.39%) 0.5949* C 9 s( 30.98%)p 2.23( 68.93%)d 0.00( 0.09%) 0.0000 -0.5565 -0.0066 -0.0005 -0.0719 0.0273 0.3842 0.0087 0.7318 -0.0115 0.0030 0.0099 -0.0216 0.0049 -0.0184 ( 64.61%) -0.8038* H 11 s(100.00%) -1.0000 -0.0021 44. (0.00261) RY ( 1) C 1 s( 0.24%)p99.99( 92.38%)d30.21( 7.37%) 0.0000 -0.0007 0.0493 -0.0024 -0.0195 -0.8251 0.0078 0.4566 -0.0017 -0.1846 0.2000 0.0047 0.0386 0.1591 0.0832 45. (0.00229) RY ( 2) C 1 s( 6.28%)p13.76( 86.42%)d 1.16( 7.30%) 0.0000 -0.0112 0.2502 0.0087 0.0087 0.3664 0.0000 0.2999 -0.0180 -0.7998 -0.0313 0.1301 0.1746 -0.0499 0.1487 46. (0.00036) RY ( 3) C 1 s( 65.24%)p 0.36( 23.19%)d 0.18( 11.57%) 0.0000 -0.0058 0.8021 0.0950 -0.0080 0.1506 -0.0122 0.2978 0.0019 0.3469 0.2155 -0.1204 -0.1121 -0.0559 -0.1976 47. (0.00012) RY ( 4) C 1 s( 20.79%)p 3.71( 77.03%)d 0.11( 2.19%) 0.0000 0.0193 0.4108 0.1968 0.0062 -0.3241 0.0190 -0.7425 0.0097 -0.3367 0.0170 -0.0213 -0.0481 -0.0023 -0.1372 48. (0.00002) RY ( 5) C 1 s( 7.60%)p 0.83( 6.29%)d11.34( 86.11%) 49. (0.00001) RY ( 6) C 1 s( 2.78%)p 1.12( 3.12%)d33.87( 94.10%) 50. (0.00001) RY ( 7) C 1 s( 6.67%)p 0.52( 3.44%)d13.48( 89.89%) 51. (0.00000) RY ( 8) C 1 s( 7.35%)p 0.33( 2.46%)d12.26( 90.19%) 52. (0.00000) RY ( 9) C 1 s( 47.20%)p 0.10( 4.59%)d 1.02( 48.22%) 53. (0.00000) RY (10) C 1 s( 35.89%)p 0.04( 1.36%)d 1.75( 62.75%) 54. (0.00452) RY ( 1) C 2 s( 6.43%)p13.76( 88.47%)d 0.79( 5.10%) 0.0000 0.0053 0.2533 -0.0101 0.0057 0.5584 -0.0015 0.1923 0.0361 0.7311 0.0020 0.0563 0.0081 0.0476 0.2133 55. (0.00181) RY ( 2) C 2 s( 0.38%)p99.99( 93.02%)d17.21( 6.60%) 0.0000 -0.0035 0.0607 -0.0115 0.0044 0.2715 -0.0015 -0.9253 0.0032 0.0179 0.2391 0.0039 0.0195 -0.0916 0.0050 56. (0.00113) RY ( 3) C 2 s( 3.85%)p20.49( 78.82%)d 4.51( 17.33%) 0.0000 0.0134 0.1946 -0.0202 0.0091 -0.7327 0.0041 -0.1969 0.0067 0.4609 -0.0618 0.3381 0.0723 -0.0804 0.2087 57. (0.00053) RY ( 4) C 2 s( 8.64%)p 0.44( 3.81%)d10.14( 87.56%) 0.0000 -0.0031 0.2914 -0.0382 -0.0255 0.1128 -0.0056 0.0628 0.0080 -0.1438 -0.2882 0.0634 -0.0248 -0.8873 -0.0228 58. (0.00034) RY ( 5) C 2 s( 0.02%)p79.93( 1.77%)d99.99( 98.20%) 0.0000 0.0000 -0.0072 0.0131 0.0013 -0.0469 -0.0006 0.1245 0.0009 -0.0049 0.5443 0.1914 -0.7921 -0.1413 0.0426 59. (0.00018) RY ( 6) C 2 s( 3.49%)p 4.52( 15.77%)d23.14( 80.74%) 0.0000 -0.0089 -0.0143 0.1860 -0.0087 0.1629 -0.0117 0.1295 0.0247 -0.3370 0.3003 0.5927 0.3914 -0.0056 0.4611 60. (0.00017) RY ( 7) C 2 s( 3.12%)p 2.90( 9.05%)d28.16( 87.83%) 0.0000 -0.0048 0.1765 -0.0032 -0.0095 0.1452 0.0194 -0.1550 0.0122 -0.2118 -0.6357 0.3979 -0.4293 0.3441 0.1148 61. (0.00011) RY ( 8) C 2 s( 68.57%)p 0.05( 3.62%)d 0.41( 27.81%) 0.0000 0.0004 0.6685 -0.4888 -0.0021 -0.0141 -0.0053 0.0874 0.0028 -0.1683 0.2466 0.1277 0.1450 0.2068 -0.3703 62. (0.00001) RY ( 9) C 2 s( 31.19%)p 0.18( 5.65%)d 2.02( 63.16%) 63. (0.00001) RY (10) C 2 s( 74.30%)p 0.00( 0.27%)d 0.34( 25.43%) 64. (0.00263) RY ( 1) C 3 s( 1.21%)p75.24( 91.26%)d 6.20( 7.52%) 0.0000 -0.0032 0.1101 0.0010 -0.0134 -0.5010 -0.0129 -0.7247 -0.0059 -0.3689 -0.0451 0.0563 -0.0636 0.2326 0.1091 65. (0.00215) RY ( 2) C 3 s( 3.89%)p22.55( 87.68%)d 2.17( 8.44%) 0.0000 -0.0114 0.1967 0.0084 0.0130 0.5577 0.0070 0.0260 -0.0172 -0.7513 -0.0002 0.1846 -0.1127 -0.1403 0.1337 66. (0.00035) RY ( 3) C 3 s( 63.77%)p 0.42( 26.76%)d 0.15( 9.47%) 0.0000 -0.0071 0.7929 0.0950 -0.0118 0.2976 0.0108 -0.2620 0.0002 0.3318 -0.1820 -0.1275 0.0645 0.0763 -0.1879 67. (0.00011) RY ( 4) C 3 s( 23.41%)p 3.05( 71.50%)d 0.22( 5.08%) 0.0000 0.0186 0.4121 0.2529 0.0136 -0.5292 -0.0167 0.5708 0.0111 -0.3295 -0.0871 -0.0900 0.0580 0.0236 -0.1767 68. (0.00002) RY ( 5) C 3 s( 1.48%)p 2.95( 4.37%)d63.65( 94.16%) 69. (0.00001) RY ( 6) C 3 s( 4.97%)p 1.25( 6.20%)d17.89( 88.84%) 70. (0.00000) RY ( 7) C 3 s( 5.70%)p 0.86( 4.89%)d15.68( 89.41%) 71. (0.00000) RY ( 8) C 3 s( 14.38%)p 0.16( 2.32%)d 5.79( 83.30%) 72. (0.00000) RY ( 9) C 3 s( 1.00%)p 1.12( 1.12%)d98.23( 97.89%) 73. (0.00000) RY (10) C 3 s( 80.24%)p 0.05( 4.18%)d 0.19( 15.58%) 74. (0.00065) RY ( 1) H 4 s(100.00%) -0.0003 1.0000 75. (0.00050) RY ( 1) H 5 s(100.00%) -0.0003 1.0000 76. (0.00086) RY ( 1) H 6 s(100.00%) -0.0010 1.0000 77. (0.00294) RY ( 1) C 7 s( 0.10%)p99.99( 86.70%)d99.99( 13.20%) 0.0000 -0.0208 0.0217 0.0111 0.0219 0.5831 0.0171 0.4175 0.0154 0.5930 0.1179 0.0476 -0.0015 -0.1132 -0.3210 78. (0.00174) RY ( 2) C 7 s( 58.76%)p 0.29( 17.17%)d 0.41( 24.07%) 0.0000 0.0061 0.7661 -0.0265 -0.0006 -0.1473 0.0149 0.3594 -0.0062 -0.1435 0.2182 -0.1254 -0.0853 -0.3717 0.1785 79. (0.00157) RY ( 3) C 7 s( 20.39%)p 3.36( 68.48%)d 0.55( 11.13%) 0.0000 -0.0091 0.4513 -0.0112 0.0047 0.5454 0.0015 -0.6199 -0.0072 -0.0552 -0.3242 -0.0068 0.0523 -0.0570 0.0130 80. (0.00073) RY ( 4) C 7 s( 11.92%)p 4.93( 58.80%)d 2.46( 29.29%) 0.0000 -0.0032 0.3450 -0.0121 0.0060 -0.5040 -0.0006 -0.1860 0.0129 0.5470 -0.1535 -0.2183 0.1025 0.3236 -0.3262 81. (0.00034) RY ( 5) C 7 s( 8.35%)p 0.97( 8.07%)d10.00( 83.57%) 0.0000 0.0068 0.2847 -0.0497 0.0241 0.0448 -0.0104 0.1374 0.0148 -0.2428 0.1058 0.6582 -0.1493 0.5620 -0.2306 82. (0.00009) RY ( 6) C 7 s( 0.58%)p39.40( 22.89%)d99.99( 76.53%) 83. (0.00004) RY ( 7) C 7 s( 0.50%)p20.04( 10.10%)d99.99( 89.40%) 84. (0.00003) RY ( 8) C 7 s( 7.90%)p 1.67( 13.22%)d 9.99( 78.89%) 85. (0.00001) RY ( 9) C 7 s( 4.75%)p 2.51( 11.93%)d17.53( 83.32%) 86. (0.00000) RY (10) C 7 s( 86.80%)p 0.03( 2.96%)d 0.12( 10.25%) 87. (0.00438) RY ( 1) C 8 s( 0.17%)p99.99( 91.72%)d48.04( 8.11%) 0.0000 -0.0070 0.0394 -0.0091 -0.0236 -0.4241 0.0048 0.0071 0.0404 0.8574 0.1020 -0.0020 -0.2648 -0.0226 0.0078 88. (0.00199) RY ( 2) C 8 s( 0.75%)p99.99( 85.51%)d18.19( 13.73%) 0.0000 -0.0010 0.0359 0.0791 -0.0206 0.3660 -0.0283 0.8307 -0.0063 0.1726 0.1267 0.0853 0.0221 0.3205 0.1039 89. (0.00039) RY ( 3) C 8 s( 46.69%)p 0.99( 46.09%)d 0.15( 7.22%) 0.0000 -0.0226 0.6775 -0.0855 -0.0040 -0.5320 -0.0117 0.3274 -0.0027 -0.2657 -0.1545 0.1014 0.0605 -0.1562 0.0998 90. (0.00024) RY ( 4) C 8 s( 25.84%)p 1.31( 33.91%)d 1.56( 40.26%) 0.0000 0.0103 0.4922 -0.1265 -0.0272 0.5124 -0.0090 -0.0795 -0.0130 0.2630 -0.3545 -0.4239 -0.0143 -0.2233 -0.2171 91. (0.00013) RY ( 5) C 8 s( 3.05%)p 1.38( 4.21%)d30.41( 92.74%) 0.0000 0.0087 0.1377 -0.1071 0.0104 -0.1871 0.0071 -0.0831 0.0024 -0.0013 0.1162 -0.1179 0.2901 0.6204 -0.6565 92. (0.00008) RY ( 6) C 8 s( 21.28%)p 0.73( 15.50%)d 2.97( 63.22%) 93. (0.00001) RY ( 7) C 8 s( 0.35%)p17.07( 5.92%)d99.99( 93.73%) 94. (0.00001) RY ( 8) C 8 s( 28.36%)p 0.33( 9.28%)d 2.20( 62.35%) 95. (0.00000) RY ( 9) C 8 s( 3.80%)p 1.25( 4.73%)d24.10( 91.47%) 96. (0.00000) RY (10) C 8 s( 69.83%)p 0.05( 3.46%)d 0.38( 26.72%) 97. (0.00332) RY ( 1) C 9 s( 0.01%)p99.99( 87.68%)d99.99( 12.31%) 0.0000 -0.0014 0.0101 -0.0032 -0.0137 -0.3864 -0.0001 0.0244 0.0352 0.8517 -0.1353 0.1235 0.2665 -0.0867 0.1051 98. (0.00112) RY ( 2) C 9 s( 2.42%)p26.82( 64.79%)d13.57( 32.79%) 0.0000 -0.0043 0.1073 0.1123 0.0253 -0.5817 0.0217 -0.4905 0.0087 -0.2603 -0.4874 -0.0623 -0.2340 -0.1759 -0.0282 99. (0.00050) RY ( 3) C 9 s( 24.03%)p 1.93( 46.48%)d 1.23( 29.49%) 0.0000 0.0039 0.4653 -0.1542 0.0013 -0.0425 -0.0152 0.6786 -0.0017 -0.0476 -0.3579 0.0629 -0.1787 -0.2480 -0.2635 100. (0.00015) RY ( 4) C 9 s( 8.23%)p 5.37( 44.22%)d 5.78( 47.55%) 0.0000 -0.0350 0.2572 -0.1221 0.0017 -0.5813 0.0052 0.1949 -0.0007 -0.2574 0.6014 -0.0814 0.1651 -0.0609 0.2763 101. (0.00008) RY ( 5) C 9 s( 35.18%)p 0.30( 10.57%)d 1.54( 54.25%) 102. (0.00004) RY ( 6) C 9 s( 30.11%)p 0.80( 24.11%)d 1.52( 45.79%) 103. (0.00001) RY ( 7) C 9 s( 0.89%)p11.27( 10.00%)d99.99( 89.12%) 104. (0.00000) RY ( 8) C 9 s( 0.52%)p15.21( 7.90%)d99.99( 91.58%) 105. (0.00000) RY ( 9) C 9 s( 63.33%)p 0.01( 0.95%)d 0.56( 35.72%) 106. (0.00000) RY (10) C 9 s( 35.40%)p 0.11( 3.72%)d 1.72( 60.88%) 107. (0.00060) RY ( 1) H 10 s(100.00%) -0.0021 1.0000 108. (0.00063) RY ( 1) H 11 s(100.00%) -0.0021 1.0000 109. (0.00049) RY ( 1) H 12 s(100.00%) -0.0018 1.0000 110. (0.00071) RY ( 1) H 13 s(100.00%) -0.0023 1.0000 111. (0.00115) RY ( 1) H 14 s(100.00%) -0.0029 1.0000 112. (0.00125) RY ( 1) H 15 s(100.00%) -0.0037 1.0000 113. (0.00192) RY ( 1) H 16 s(100.00%) -0.0038 1.0000 114. (0.00067) RY ( 1) H 17 s(100.00%) -0.0002 1.0000 115. (0.00088) RY ( 1) H 18 s(100.00%) -0.0010 1.0000 116. (0.00050) RY ( 1) H 19 s(100.00%) -0.0003 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 =============================================================================== 7. BD ( 1) C 1- C 2 102.7 248.3 103.2 247.2 1.2 76.9 69.3 1.0 12. BD ( 1) C 2- C 7 59.6 192.3 60.7 191.7 1.2 -- -- -- 17. BD ( 1) C 7- C 8 107.1 139.0 105.5 136.3 3.0 69.9 329.4 10.3 18. BD ( 1) C 7- H 14 95.1 260.0 99.1 248.3 12.2 -- -- -- 19. BD ( 1) C 7- H 15 8.4 80.3 10.3 47.4 5.6 -- -- -- 20. BD ( 1) C 8- C 9 98.4 247.1 102.8 233.4 14.2 87.8 84.1 18.0 21. BD ( 1) C 8- H 12 38.8 119.7 40.4 121.8 2.1 -- -- -- 22. BD ( 1) C 8- H 13 142.4 58.4 143.1 61.2 1.8 -- -- -- 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 7. BD ( 1) C 1- C 2 30. BD*( 1) C 2- C 3 0.59 0.89 0.020 7. BD ( 1) C 1- C 2 32. BD*( 1) C 2- H 16 0.55 0.97 0.021 7. BD ( 1) C 1- C 2 33. BD*( 1) C 3- H 4 1.40 0.99 0.033 7. BD ( 1) C 1- C 2 37. BD*( 1) C 7- H 14 1.38 0.86 0.031 7. BD ( 1) C 1- C 2 64. RY ( 1) C 3 1.25 1.40 0.037 7. BD ( 1) C 1- C 2 77. RY ( 1) C 7 0.88 1.61 0.034 7. BD ( 1) C 1- C 2 79. RY ( 3) C 7 0.55 1.61 0.026 8. BD ( 1) C 1- H 17 30. BD*( 1) C 2- C 3 2.68 0.83 0.042 9. BD ( 1) C 1- H 18 32. BD*( 1) C 2- H 16 2.64 0.90 0.044 10. BD ( 1) C 1- H 19 31. BD*( 1) C 2- C 7 3.86 0.76 0.048 11. BD ( 1) C 2- C 3 26. BD*( 1) C 1- C 2 0.61 0.89 0.021 11. BD ( 1) C 2- C 3 27. BD*( 1) C 1- H 17 1.58 0.98 0.035 11. BD ( 1) C 2- C 3 31. BD*( 1) C 2- C 7 0.53 0.83 0.019 11. BD ( 1) C 2- C 3 32. BD*( 1) C 2- H 16 0.55 0.96 0.021 11. BD ( 1) C 2- C 3 36. BD*( 1) C 7- C 8 2.62 0.67 0.037 11. BD ( 1) C 2- C 3 44. RY ( 1) C 1 1.16 1.39 0.036 11. BD ( 1) C 2- C 3 78. RY ( 2) C 7 0.71 1.95 0.033 12. BD ( 1) C 2- C 7 25. LV ( 1) C 9 0.57 0.37 0.013 12. BD ( 1) C 2- C 7 29. BD*( 1) C 1- H 19 1.21 1.04 0.032 12. BD ( 1) C 2- C 7 34. BD*( 1) C 3- H 5 1.24 1.04 0.032 12. BD ( 1) C 2- C 7 37. BD*( 1) C 7- H 14 0.58 0.90 0.020 12. BD ( 1) C 2- C 7 38. BD*( 1) C 7- H 15 0.68 0.98 0.023 12. BD ( 1) C 2- C 7 45. RY ( 2) C 1 0.86 1.44 0.031 12. BD ( 1) C 2- C 7 65. RY ( 2) C 3 0.97 1.45 0.033 13. BD ( 1) C 2- H 16 28. BD*( 1) C 1- H 18 2.32 0.94 0.042 13. BD ( 1) C 2- H 16 35. BD*( 1) C 3- H 6 2.33 0.95 0.042 13. BD ( 1) C 2- H 16 38. BD*( 1) C 7- H 15 3.03 0.90 0.047 13. BD ( 1) C 2- H 16 77. RY ( 1) C 7 0.65 1.57 0.029 14. BD ( 1) C 3- H 4 26. BD*( 1) C 1- C 2 2.83 0.83 0.043 15. BD ( 1) C 3- H 5 31. BD*( 1) C 2- C 7 3.48 0.76 0.046 16. BD ( 1) C 3- H 6 32. BD*( 1) C 2- H 16 2.45 0.90 0.042 17. BD ( 1) C 7- C 8 25. LV ( 1) C 9 129.60 0.31 0.180 17. BD ( 1) C 7- C 8 30. BD*( 1) C 2- C 3 2.02 0.87 0.037 17. BD ( 1) C 7- C 8 37. BD*( 1) C 7- H 14 1.79 0.84 0.035 17. BD ( 1) C 7- C 8 39. BD*( 1) C 8- C 9 1.86 0.91 0.037 17. BD ( 1) C 7- C 8 43. BD*( 1) C 9- H 11 0.50 0.91 0.019 17. BD ( 1) C 7- C 8 54. RY ( 1) C 2 0.85 1.56 0.033 17. BD ( 1) C 7- C 8 55. RY ( 2) C 2 0.76 1.36 0.029 17. BD ( 1) C 7- C 8 98. RY ( 2) C 9 1.68 1.44 0.044 17. BD ( 1) C 7- C 8 99. RY ( 3) C 9 1.34 1.51 0.040 18. BD ( 1) C 7- H 14 25. LV ( 1) C 9 74.12 0.36 0.146 18. BD ( 1) C 7- H 14 26. BD*( 1) C 1- C 2 2.21 0.92 0.040 18. BD ( 1) C 7- H 14 36. BD*( 1) C 7- C 8 1.03 0.69 0.024 18. BD ( 1) C 7- H 14 54. RY ( 1) C 2 0.72 1.61 0.030 18. BD ( 1) C 7- H 14 55. RY ( 2) C 2 0.55 1.41 0.025 18. BD ( 1) C 7- H 14 100. RY ( 4) C 9 1.11 1.90 0.041 19. BD ( 1) C 7- H 15 25. LV ( 1) C 9 0.78 0.35 0.015 19. BD ( 1) C 7- H 15 31. BD*( 1) C 2- C 7 0.77 0.84 0.023 19. BD ( 1) C 7- H 15 32. BD*( 1) C 2- H 16 1.54 0.98 0.035 19. BD ( 1) C 7- H 15 41. BD*( 1) C 8- H 13 0.67 0.96 0.023 19. BD ( 1) C 7- H 15 54. RY ( 1) C 2 1.18 1.60 0.039 20. BD ( 1) C 8- C 9 25. LV ( 1) C 9 12.55 0.48 0.069 20. BD ( 1) C 8- C 9 31. BD*( 1) C 2- C 7 0.91 0.98 0.027 20. BD ( 1) C 8- C 9 36. BD*( 1) C 7- C 8 0.84 0.81 0.023 20. BD ( 1) C 8- C 9 37. BD*( 1) C 7- H 14 0.85 1.01 0.026 20. BD ( 1) C 8- C 9 40. BD*( 1) C 8- H 12 0.69 1.10 0.025 20. BD ( 1) C 8- C 9 41. BD*( 1) C 8- H 13 0.68 1.09 0.024 20. BD ( 1) C 8- C 9 77. RY ( 1) C 7 0.52 1.76 0.027 20. BD ( 1) C 8- C 9 78. RY ( 2) C 7 0.75 2.10 0.036 20. BD ( 1) C 8- C 9 79. RY ( 3) C 7 0.64 1.75 0.030 21. BD ( 1) C 8- H 12 25. LV ( 1) C 9 0.54 0.37 0.013 21. BD ( 1) C 8- H 12 37. BD*( 1) C 7- H 14 0.86 0.89 0.025 21. BD ( 1) C 8- H 12 43. BD*( 1) C 9- H 11 2.58 0.96 0.044 21. BD ( 1) C 8- H 12 97. RY ( 1) C 9 1.06 1.61 0.037 22. BD ( 1) C 8- H 13 37. BD*( 1) C 7- H 14 0.71 0.89 0.023 22. BD ( 1) C 8- H 13 42. BD*( 1) C 9- H 10 2.69 0.96 0.045 22. BD ( 1) C 8- H 13 97. RY ( 1) C 9 1.08 1.61 0.037 23. BD ( 1) C 9- H 10 25. LV ( 1) C 9 1.14 0.40 0.019 23. BD ( 1) C 9- H 10 31. BD*( 1) C 2- C 7 1.02 0.90 0.027 23. BD ( 1) C 9- H 10 41. BD*( 1) C 8- H 13 2.44 1.02 0.044 23. BD ( 1) C 9- H 10 87. RY ( 1) C 8 1.38 1.66 0.043 24. BD ( 1) C 9- H 11 25. LV ( 1) C 9 1.18 0.40 0.019 24. BD ( 1) C 9- H 11 38. BD*( 1) C 7- H 15 0.65 1.01 0.023 24. BD ( 1) C 9- H 11 40. BD*( 1) C 8- H 12 2.54 1.02 0.045 24. BD ( 1) C 9- H 11 87. RY ( 1) C 8 1.47 1.66 0.044 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H13) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.32733 2. CR ( 1) C 2 1.99999 -10.37997 3. CR ( 1) C 3 1.99999 -10.32622 4. CR ( 1) C 7 1.99999 -10.44095 5. CR ( 1) C 8 1.99999 -10.43585 6. CR ( 1) C 9 1.99999 -10.48243 7. BD ( 1) C 1- C 2 1.98027 -0.67467 33(v),37(v),64(v),77(v) 30(g),32(g),79(v) 8. BD ( 1) C 1- H 17 1.98917 -0.61473 30(v) 9. BD ( 1) C 1- H 18 1.98960 -0.60934 32(v) 10. BD ( 1) C 1- H 19 1.98249 -0.60468 31(v) 11. BD ( 1) C 2- C 3 1.97376 -0.67153 36(v),27(v),44(v),78(v) 26(g),32(g),31(g) 12. BD ( 1) C 2- C 7 1.94695 -0.71093 34(v),29(v),65(v),45(v) 38(g),37(g),25(r) 13. BD ( 1) C 2- H 16 1.97183 -0.63261 38(v),35(v),28(v),77(v) 14. BD ( 1) C 3- H 4 1.98914 -0.61109 26(v) 15. BD ( 1) C 3- H 5 1.98232 -0.60382 31(v) 16. BD ( 1) C 3- H 6 1.98979 -0.60868 32(v) 17. BD ( 1) C 7- C 8 1.69263 -0.65164 25(v),30(v),39(g),37(g) 98(v),99(v),54(v),55(v) 43(v) 18. BD ( 1) C 7- H 14 1.82494 -0.69824 25(r),26(v),100(r),36(g) 54(v),55(v) 19. BD ( 1) C 7- H 15 1.95409 -0.68660 32(v),54(v),25(r),31(g) 41(v) 20. BD ( 1) C 8- C 9 1.99116 -0.81734 25(g),31(v),37(v),36(g) 78(v),40(g),41(g),79(v) 77(v) 21. BD ( 1) C 8- H 12 1.97973 -0.70260 43(v),97(v),37(v),25(v) 22. BD ( 1) C 8- H 13 1.97920 -0.70257 42(v),97(v),37(v) 23. BD ( 1) C 9- H 10 1.98878 -0.74097 41(v),87(v),25(g),31(r) 24. BD ( 1) C 9- H 11 1.98866 -0.74065 40(v),87(v),25(g),38(r) ------ non-Lewis ---------------------------------- 25. LV ( 1) C 9 0.55597 -0.33690 26. BD*( 1) C 1- C 2 0.01271 0.22073 27. BD*( 1) C 1- H 17 0.00519 0.31240 28. BD*( 1) C 1- H 18 0.00668 0.31230 29. BD*( 1) C 1- H 19 0.00421 0.32760 30. BD*( 1) C 2- C 3 0.01195 0.21997 31. BD*( 1) C 2- C 7 0.02788 0.15822 32. BD*( 1) C 2- H 16 0.01881 0.29084 33. BD*( 1) C 3- H 4 0.00476 0.31335 34. BD*( 1) C 3- H 5 0.00442 0.32987 35. BD*( 1) C 3- H 6 0.00654 0.31419 36. BD*( 1) C 7- C 8 0.01834 -0.00491 37. BD*( 1) C 7- H 14 0.01912 0.18908 38. BD*( 1) C 7- H 15 0.01361 0.27228 39. BD*( 1) C 8- C 9 0.00609 0.25574 40. BD*( 1) C 8- H 12 0.00999 0.28129 41. BD*( 1) C 8- H 13 0.01198 0.27634 42. BD*( 1) C 9- H 10 0.00850 0.26025 43. BD*( 1) C 9- H 11 0.00854 0.25858 44. RY ( 1) C 1 0.00261 0.72067 45. RY ( 2) C 1 0.00229 0.73214 46. RY ( 3) C 1 0.00036 1.19861 47. RY ( 4) C 1 0.00012 0.75587 48. RY ( 5) C 1 0.00002 1.73658 49. RY ( 6) C 1 0.00001 1.68895 50. RY ( 7) C 1 0.00001 1.86127 51. RY ( 8) C 1 0.00000 2.08344 52. RY ( 9) C 1 0.00000 2.86893 53. RY (10) C 1 0.00000 2.63599 54. RY ( 1) C 2 0.00452 0.90906 55. RY ( 2) C 2 0.00181 0.71116 56. RY ( 3) C 2 0.00113 0.87373 57. RY ( 4) C 2 0.00053 1.85449 58. RY ( 5) C 2 0.00034 1.74040 59. RY ( 6) C 2 0.00018 1.77626 60. RY ( 7) C 2 0.00017 1.86046 61. RY ( 8) C 2 0.00011 2.47667 62. RY ( 9) C 2 0.00001 1.71302 63. RY (10) C 2 0.00001 3.21128 64. RY ( 1) C 3 0.00263 0.72362 65. RY ( 2) C 3 0.00215 0.73777 66. RY ( 3) C 3 0.00035 1.16383 67. RY ( 4) C 3 0.00011 0.89109 68. RY ( 5) C 3 0.00002 1.71729 69. RY ( 6) C 3 0.00001 1.62696 70. RY ( 7) C 3 0.00000 1.85079 71. RY ( 8) C 3 0.00000 2.13625 72. RY ( 9) C 3 0.00000 1.99449 73. RY (10) C 3 0.00000 3.44840 74. RY ( 1) H 4 0.00065 0.53784 75. RY ( 1) H 5 0.00050 0.53284 76. RY ( 1) H 6 0.00086 0.53634 77. RY ( 1) C 7 0.00294 0.93966 78. RY ( 2) C 7 0.00174 1.28233 79. RY ( 3) C 7 0.00157 0.93059 80. RY ( 4) C 7 0.00073 1.03624 81. RY ( 5) C 7 0.00034 1.64032 82. RY ( 6) C 7 0.00009 1.43694 83. RY ( 7) C 7 0.00004 1.75824 84. RY ( 8) C 7 0.00003 1.75665 85. RY ( 9) C 7 0.00001 1.78588 86. RY (10) C 7 0.00000 3.59118 87. RY ( 1) C 8 0.00438 0.92288 88. RY ( 2) C 8 0.00199 0.54681 89. RY ( 3) C 8 0.00039 0.93864 90. RY ( 4) C 8 0.00024 1.10627 91. RY ( 5) C 8 0.00013 1.61329 92. RY ( 6) C 8 0.00008 1.69552 93. RY ( 7) C 8 0.00001 1.93359 94. RY ( 8) C 8 0.00001 1.92803 95. RY ( 9) C 8 0.00000 1.84914 96. RY (10) C 8 0.00000 3.31619 97. RY ( 1) C 9 0.00332 0.90258 98. RY ( 2) C 9 0.00112 0.79213 99. RY ( 3) C 9 0.00050 0.85440 100. RY ( 4) C 9 0.00015 1.20210 101. RY ( 5) C 9 0.00008 1.25169 102. RY ( 6) C 9 0.00004 1.17265 103. RY ( 7) C 9 0.00001 1.68498 104. RY ( 8) C 9 0.00000 1.73680 105. RY ( 9) C 9 0.00000 3.24525 106. RY (10) C 9 0.00000 2.40334 107. RY ( 1) H 10 0.00060 0.40091 108. RY ( 1) H 11 0.00063 0.40486 109. RY ( 1) H 12 0.00049 0.42502 110. RY ( 1) H 13 0.00071 0.49002 111. RY ( 1) H 14 0.00115 0.52742 112. RY ( 1) H 15 0.00125 0.43830 113. RY ( 1) H 16 0.00192 0.50370 114. RY ( 1) H 17 0.00067 0.56338 115. RY ( 1) H 18 0.00088 0.53645 116. RY ( 1) H 19 0.00050 0.53334 ------------------------------- Total Lewis 47.19447 ( 98.3218%) Valence non-Lewis 0.75529 ( 1.5735%) Rydberg non-Lewis 0.05024 ( 0.1047%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 7 8 S 7 14 S 7 15 S 8 9 S 8 12 S 8 13 S 9 10 S 9 11 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 4 initial TOPO matrices: NLS = 1; NBI = 3; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 4/4 0.06722383 4 4 0 99 0 1.240 0.966 2 36/76 0.06158001 35 99 -23 32 0 0.249 0.092 3 37/107 0.06157694 16 32 -1 63 0 0.001 0.001 QPNRT(37/107): D(0)=0.08338389; D(w)=0.06157694; dbmax=0.001; dbrms=0.001 Timing(sec): search=1.74; Gram matrix=0.15; minimize=0.02; other=0.18 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 1 0 0 0 1 0 0 0 0 0 0 0 0 1 0 3. C 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7. C 0 1 0 0 0 0 0 1 1 0 0 0 0 0 1 0 0 8. C 0 0 0 0 0 0 1 0 1 0 0 1 1 0 0 0 0 9. C 0 0 0 0 0 0 1 1 0 1 1 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 1 0 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 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 1 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. H 0 0 5. H 0 0 6. H 0 0 7. C 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 14.95 2 14.72 ( C 7- C 8), ( C 7- C 9), C 7- H 14, C 8- C 9 3 14.43 ( C 7- C 8), C 7- H 14 4 8.52 C 7- H 14, ( C 7- H 15) 5 8.14 ( C 2- C 7), C 7- H 14 6 7.88 ( C 7- C 9), C 7- H 14 7 4.08 ( C 2- C 3), C 2- C 7, ( C 7- C 8), ( C 7- C 9), C 7- H 14, C 8- C 9 8 2.34 ( C 7- C 9), C 7- H 14, C 8- C 9, ( C 8- H 12), ( C 9- H 11), H 12 9 2.11 ( C 7- C 9), C 7- H 14, C 8- C 9, ( C 8- H 13), ( C 9- H 10), H 13 10 2.04 ( C 8- H 13), H 14 11 2.00 ( C 8- H 12), H 14 12 1.70 C 2- C 7, ( C 2- H 16), ( C 7- C 9), C 7- H 14, ( C 7- H 15), H 15 13 1.65 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 14 1.50 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 15 1.37 ( C 7- C 8), ( C 7- C 9), C 7- H 14, C 8- C 9, C 8- C 9, ( C 8- H 12), ( C 9- H 11), H 11 16 1.29 ( C 7- C 8), ( C 7- C 9), C 7- H 14, C 8- C 9, C 8- C 9, ( C 8- H 13), ( C 9- H 10), H 10 17 1.19 C 1- C 2, ( C 1- H 17), ( C 2- C 3), ( C 7- C 8), ( C 7- C 9), C 7- H 14, C 8- C 9, C 3 18 0.91 ( C 2- C 7), C 7- H 14, ( C 9- H 10), C 2 19 0.90 C 1- C 2, ( C 1- H 17), ( C 2- C 3), ( C 7- C 8), C 7- H 14, C 3 20 0.74 C 1- C 2, ( C 1- H 18), ( C 2- H 16), ( C 7- C 8), ( C 7- C 9), C 7- H 14, C 8- C 9, H 16 21 0.72 C 2- C 3, ( C 2- H 16), ( C 3- H 6), ( C 7- C 8), ( C 7- C 9), C 7- H 14, C 8- C 9, H 16 22 0.68 C 1- C 2, ( C 1- H 19), ( C 2- C 7), H 19 23 0.67 C 1- C 2, ( C 1- H 18), ( C 2- H 16), ( C 7- C 8), ( C 7- C 9), C 7- H 14, C 8- C 9, H 18 24 0.66 C 2- C 3, ( C 2- H 16), ( C 3- H 6), ( C 7- C 8), ( C 7- C 9), C 7- H 14, C 8- C 9, H 6 25 0.53 C 2- C 3, ( C 2- C 7), ( C 3- H 5), H 5 26 0.45 C 1- C 2, ( C 1- H 18), ( C 2- H 16), ( C 7- C 8), C 7- H 14, H 16 27 0.44 C 1- C 2, ( C 1- H 18), ( C 2- H 16), H 16 28 0.43 C 2- C 3, ( C 2- H 16), ( C 3- H 6), ( C 7- C 8), C 7- H 14, H 16 29 0.42 C 2- C 3, ( C 2- H 16), ( C 3- H 6), H 16 30 0.39 C 1- C 2, ( C 1- H 18), ( C 2- H 16), ( C 7- C 8), C 7- H 14, H 18 31 0.37 C 1- C 2, ( C 1- H 18), ( C 2- H 16), H 18 32 0.37 C 2- C 3, ( C 2- H 16), ( C 3- H 6), ( C 7- C 8), C 7- H 14, H 6 33 0.37 ( C 7- C 9), C 7- H 14, C 8- C 9, ( C 8- H 13) 34 0.36 C 2- C 3, ( C 2- H 16), ( C 3- H 6), H 6 35 0.33 ( C 7- C 9), C 7- H 14, C 8- C 9, ( C 8- H 12) 36 0.26 C 1- C 2, ( C 1- H 17), ( C 2- C 3), ( C 7- C 8), ( C 7- C 9), C 7- H 14, C 8- C 9, H 17 others 0.08 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0165 1.0293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0293 0.0091 1.0021 0.0000 0.0000 0.0000 0.9552 0.0000 0.0000 c 0.9596 --- 0.9247 0.0000 0.0000 0.0000 0.8435 0.0000 0.0000 i 0.0697 --- 0.0773 0.0000 0.0000 0.0000 0.1118 0.0000 0.0000 3. C t 0.0000 1.0021 0.0209 0.9685 0.9947 0.9703 0.0000 0.0000 0.0000 c 0.0000 0.9247 --- 0.7326 0.7272 0.7279 0.0000 0.0000 0.0000 i 0.0000 0.0773 --- 0.2359 0.2675 0.2424 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9685 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7326 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2359 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9947 0.0000 0.0053 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7272 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2675 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9703 0.0000 0.0000 0.0140 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7279 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2424 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. C t 0.0000 0.9552 0.0000 0.0000 0.0000 0.0000 0.0000 0.5725 0.5956 c 0.0000 0.8435 0.0000 0.0000 0.0000 0.0000 --- 0.5329 0.3339 i 0.0000 0.1118 0.0000 0.0000 0.0000 0.0000 --- 0.0395 0.2617 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5725 0.0000 1.3359 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5329 --- 1.2484 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0395 --- 0.0875 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5956 1.3359 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3339 1.2484 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2617 0.0875 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9561 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6744 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2816 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9630 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6816 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2814 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9397 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6542 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2855 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9410 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6603 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2808 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7507 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5212 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2294 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8978 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6167 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2810 0.0000 0.0000 16. H t 0.0000 0.9228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2675 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 0.9765 0.9694 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7445 0.7274 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2320 0.2420 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9228 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6772 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2456 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. 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 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. C t 0.0000 0.0000 0.0000 0.0000 0.7507 0.8978 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.5212 0.6167 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2294 0.2810 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.9397 0.9410 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6542 0.6603 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2855 0.2808 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.9561 0.9630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6744 0.6816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2816 0.2814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0137 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 0.0137 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 0.0234 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 0.0211 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 0.0404 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 0.0170 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 0.0319 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 0.0026 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 0.0143 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 0.9932 c 0.7257 i 0.2675 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. H t 0.0000 c 0.0000 i 0.0000 5. H t 0.0000 c 0.0000 i 0.0000 6. H t 0.0000 c 0.0000 i 0.0000 7. C t 0.0000 c 0.0000 i 0.0000 8. C t 0.0000 c 0.0000 i 0.0000 9. 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 0.0068 c --- i --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9685 3.1572 0.8113 7.9699 2. C 3.9095 3.4050 0.5045 7.8371 3. C 3.9356 3.1124 0.8232 7.9131 4. H 0.9685 0.7326 0.2359 1.9670 5. H 0.9947 0.7272 0.2675 2.0000 6. H 0.9703 0.7279 0.2424 1.9687 7. C 3.7717 2.8483 0.9234 7.5435 8. C 3.7892 3.0959 0.6933 7.5783 9. C 3.8505 2.9384 0.9122 7.7011 10. H 0.9561 0.6744 0.2816 1.9395 11. H 0.9630 0.6816 0.2814 1.9533 12. H 0.9397 0.6542 0.2855 1.9262 13. H 0.9410 0.6603 0.2808 1.9244 14. H 0.7507 0.5212 0.2294 1.5821 15. H 0.8978 0.6167 0.2810 1.8295 16. H 0.9228 0.6772 0.2456 1.9093 17. H 0.9765 0.7445 0.2320 1.9582 18. H 0.9694 0.7274 0.2420 1.9675 19. H 0.9932 0.7257 0.2675 2.0000 $NRTSTR STR ! Wgt=14.95%; rhoNL=1.15504; D(0)=0.09983 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 15 S 8 9 S 8 12 S 8 13 S 9 10 S 9 11 END END STR ! Wgt=14.72%; rhoNL=1.24491; D(0)=0.10364 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 7 14 S 7 15 D 8 9 S 8 12 S 8 13 S 9 10 S 9 11 END END STR ! Wgt=14.43%; rhoNL=1.15941; D(0)=0.10002 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 7 9 S 7 14 S 7 15 S 8 9 S 8 12 S 8 13 S 9 10 S 9 11 END END STR ! Wgt=8.52%; rhoNL=1.37639; D(0)=0.10897 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 14 S 8 9 S 8 12 S 8 13 S 9 10 S 9 11 END END STR ! Wgt=8.14%; rhoNL=1.54813; D(0)=0.11556 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 16 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 14 S 7 15 S 8 9 S 8 12 S 8 13 S 9 10 S 9 11 END END STR ! Wgt=7.88%; rhoNL=0.80553; D(0)=0.08338 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 7 8 S 7 14 S 7 15 S 8 9 S 8 12 S 8 13 S 9 10 S 9 11 END END STR ! Wgt=4.08%; rhoNL=2.12616; D(0)=0.13542 BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 7 14 S 7 15 D 8 9 S 8 12 S 8 13 S 9 10 S 9 11 END END STR ! Wgt=2.34%; rhoNL=2.68575; D(0)=0.15219 LONE 12 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 7 8 S 7 14 S 7 15 D 8 9 S 8 13 S 9 10 END END STR ! Wgt=2.11%; rhoNL=2.68002; D(0)=0.15203 LONE 13 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 7 8 S 7 14 S 7 15 D 8 9 S 8 12 S 9 11 END END STR ! Wgt=2.04%; rhoNL=2.47803; D(0)=0.14619 LONE 14 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 15 S 8 9 S 8 12 S 9 10 S 9 11 END END STR ! Wgt=2.00%; rhoNL=2.47857; D(0)=0.14620 LONE 14 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 15 S 8 9 S 8 13 S 9 10 S 9 11 END END STR ! Wgt=1.70%; rhoNL=2.68285; D(0)=0.15211 LONE 15 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 14 S 8 9 S 8 12 S 8 13 S 9 10 S 9 11 END END STR ! Wgt=1.65%; rhoNL=2.89973; D(0)=0.15813 LONE 1 1 END BOND S 1 17 S 1 18 S 1 19 D 2 3 S 2 7 S 2 16 S 3 5 S 3 6 S 7 8 S 7 9 S 7 15 S 8 9 S 8 12 S 8 13 S 9 10 S 9 11 END END STR ! Wgt=1.50%; rhoNL=3.09296; D(0)=0.16332 LONE 4 1 END BOND S 1 17 S 1 18 S 1 19 D 2 3 S 2 7 S 2 16 S 3 5 S 3 6 S 7 8 S 7 9 S 7 15 S 8 9 S 8 12 S 8 13 S 9 10 S 9 11 END END STR ! Wgt=1.37%; rhoNL=3.11433; D(0)=0.16388 LONE 11 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 7 14 S 7 15 T 8 9 S 8 13 S 9 10 END END STR ! Wgt=1.29%; rhoNL=3.11791; D(0)=0.16397 LONE 10 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 7 14 S 7 15 T 8 9 S 8 12 S 9 11 END END STR ! Wgt=1.19%; rhoNL=2.99579; D(0)=0.16073 LONE 3 1 END BOND D 1 2 S 1 18 S 1 19 S 2 7 S 2 16 S 3 4 S 3 5 S 3 6 S 7 14 S 7 15 D 8 9 S 8 12 S 8 13 S 9 10 S 9 11 END END $END NBO analysis completed in 2.52 CPU seconds (3 wall seconds) Maximum scratch memory used by NBO was 53760922 words (410.16 MB) Maximum scratch memory used by G16NBO was 29371 words (0.22 MB) Opening RunExU unformatted file "/scratch/webmo-13362/611655/Gau-23685.EUF" Read unf file /scratch/webmo-13362/611655/Gau-23685.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C6H13(+1) primary cation C1 NAtoms= 19 NBasis= 116 NBsUse= 116 ICharg= 1 Multip= 1 NE= 48 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 4000 NRI=1 N= 19 Recovered energy= -236.147253216 dipole= -1.866164399224 -0.382931987761 0.062168153107 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C6H13(1+)\BESSELMAN\25-May-202 1\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C6H13(+1) primary cation C1\\1,1\C\C,1,1.534530483\C,2,1.537797333, 1,111.636665\H,3,1.096037711,2,111.9791356,1,-176.526247,0\H,3,1.09399 2356,2,109.6040618,1,-57.06238569,0\H,3,1.096040148,2,111.4171867,1,61 .80102833,0\C,2,1.554677442,1,111.0561681,3,121.3011219,0\C,7,1.679670 237,2,110.0757414,1,65.20763855,0\C,8,1.400001636,7,75.42022499,2,123. 6389898,0\H,9,1.087883296,8,121.6332812,7,92.26617227,0\H,9,1.08778062 5,8,121.0013709,7,-92.62930723,0\H,8,1.08582603,7,109.6781573,2,-119.8 512134,0\H,8,1.085744559,7,109.1724136,2,7.81561849,0\H,7,1.1123083,2, 106.3321505,1,-166.3393544,0\H,7,1.092772283,2,117.0184138,1,-51.35828 047,0\H,2,1.098629399,1,109.47122063,3,-120.3017266,0\H,1,1.095290396, 2,113.0509826,3,177.6941042,0\H,1,1.096088594,2,111.0839034,3,-60.3715 4729,0\H,1,1.094007306,2,109.4254829,3,58.18220275,0\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-236.1472532\RMSD=9.090e-09\Dipole=-1.4158833,0. 7847473,1.0062393\Quadrupole=2.2961923,-1.9955393,-0.300653,-3.3075412 ,-3.5775714,2.0131853\PG=C01 [X(C6H13)]\\@ The archive entry for this job was punched. ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 2 minutes 14.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 11:12:56 2021.