Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557256/Gau-13811.inp" -scrdir="/scratch/webmo-13362/557256/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13812. 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 23-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat er) 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=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------------------------- C6H9OCl 2-chlorocyclohexanone enol in water ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 4 A7 3 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 Cl 3 B12 2 A11 1 D10 0 O 2 B13 3 A12 4 D11 0 H 14 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.50733 B2 1.34267 B3 1.5031 B4 1.53929 B5 1.53489 B6 1.09815 B7 1.09566 B8 1.09806 B9 1.09583 B10 1.09724 B11 1.10032 B12 1.78491 B13 1.36226 B14 0.97464 B15 1.09961 B16 1.09714 A1 121.91651 A2 125.50793 A3 110.81013 A4 112.24264 A5 109.36326 A6 109.58733 A7 109.21595 A8 109.34199 A9 109.66696 A10 109.83747 A11 118.67389 A12 125.465 A13 108.95648 A14 108.5889 A15 108.05805 D1 0.89262 D2 13.77437 D3 15.12069 D4 75.36692 D5 -167.74017 D6 76.77288 D7 -166.42477 D8 135.28324 D9 -108.34615 D10 -178.38531 D11 -178.82253 D12 1.68764 D13 -107.51292 D14 137.71053 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 1.507332 3 6 0 1.139687 0.000000 2.217181 4 6 0 2.527530 0.019061 1.640265 5 6 0 2.493092 0.381194 0.144575 6 6 0 1.371492 -0.370588 -0.581002 7 1 0 1.530986 -1.452060 -0.476569 8 1 0 1.388271 -0.148067 -1.653693 9 1 0 2.332840 1.462265 0.038071 10 1 0 3.466063 0.155180 -0.306074 11 1 0 3.144396 0.743997 2.186047 12 1 0 3.005468 -0.961452 1.784757 13 17 0 1.039053 -0.044127 3.998706 14 8 0 -1.257477 0.005516 2.031237 15 1 0 -1.195303 0.036603 3.003395 16 1 0 -0.313633 0.993936 -0.350530 17 1 0 -0.771635 -0.701875 -0.340091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507332 0.000000 3 C 2.492945 1.342673 0.000000 4 C 3.013178 2.531095 1.503098 0.000000 5 C 2.526206 2.866692 2.504537 1.539290 0.000000 6 C 1.534891 2.525761 2.832119 2.534221 1.532848 7 H 2.163219 2.896250 3.085106 2.763745 2.161547 8 H 2.164236 3.455619 3.881672 3.489413 2.175894 9 H 2.753509 3.120752 2.882768 2.165125 1.098062 10 H 3.483009 3.914858 3.435538 2.165089 1.095828 11 H 3.901225 3.301728 2.138541 1.097238 2.173345 12 H 3.625271 3.167679 2.143017 1.100322 2.180693 13 Cl 4.131734 2.699726 1.784911 2.789588 4.141189 14 O 2.388975 1.362261 2.404371 3.805170 4.215138 15 H 3.232719 1.915279 2.464072 3.964583 4.679300 16 H 1.099612 2.130241 3.113388 3.603589 2.915182 17 H 1.097138 2.121562 3.268856 3.914850 3.473670 6 7 8 9 10 6 C 0.000000 7 H 1.098147 0.000000 8 H 1.095656 1.762495 0.000000 9 H 2.160276 3.066124 2.519414 0.000000 10 H 2.176980 2.521272 2.495046 1.763832 0.000000 11 H 3.470165 3.809892 4.315478 2.405895 2.580861 12 H 2.935270 2.743791 3.885854 3.062310 2.414661 13 Cl 4.603348 4.717240 5.664130 4.430545 4.945829 14 O 3.725148 4.023574 4.538973 4.357201 5.272309 15 H 4.427431 4.664645 5.328923 4.824257 5.717952 16 H 2.180526 3.066172 2.428762 2.715541 3.871898 17 H 2.181922 2.425587 2.587943 3.803193 4.323631 11 12 13 14 15 11 H 0.000000 12 H 1.757524 0.000000 13 Cl 2.887791 3.099974 0.000000 14 O 4.466072 4.378182 3.024475 0.000000 15 H 4.472298 4.486387 2.447348 0.974640 0.000000 16 H 4.295888 4.404478 4.671530 2.746020 3.597588 17 H 4.879264 4.341529 4.747251 2.521833 3.450180 16 17 16 H 0.000000 17 H 1.756602 0.000000 Stoichiometry C6H9ClO Framework group C1[X(C6H9ClO)] Deg. of freedom 45 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 -1.460748 1.249977 -0.051239 2 6 0 0.016206 0.949019 -0.042167 3 6 0 0.484100 -0.308594 0.005321 4 6 0 -0.358437 -1.552993 0.035427 5 6 0 -1.817712 -1.234531 -0.336746 6 6 0 -2.303369 0.037349 0.367585 7 1 0 -2.231084 -0.098183 1.454936 8 1 0 -3.358166 0.226562 0.139408 9 1 0 -1.891874 -1.097828 -1.423738 10 1 0 -2.453247 -2.088533 -0.076717 11 1 0 0.051912 -2.293753 -0.662298 12 1 0 -0.310678 -2.012189 1.034210 13 17 0 2.249896 -0.564074 0.056322 14 8 0 0.780719 2.075416 -0.092208 15 1 0 1.720813 1.819245 -0.115063 16 1 0 -1.743234 1.588923 -1.058445 17 1 0 -1.638676 2.100321 0.618812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6089373 1.3876558 0.9414358 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 142 symmetry adapted cartesian basis functions of A symmetry. There are 142 symmetry adapted basis functions of A symmetry. 142 basis functions, 284 primitive gaussians, 142 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 448.6381076443 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.460748 1.249977 -0.051239 2 C 2 1.9255 1.100 0.016206 0.949019 -0.042167 3 C 3 1.9255 1.100 0.484100 -0.308594 0.005321 4 C 4 1.9255 1.100 -0.358437 -1.552993 0.035427 5 C 5 1.9255 1.100 -1.817712 -1.234531 -0.336746 6 C 6 1.9255 1.100 -2.303369 0.037349 0.367585 7 H 7 1.4430 1.100 -2.231084 -0.098183 1.454936 8 H 8 1.4430 1.100 -3.358166 0.226562 0.139408 9 H 9 1.4430 1.100 -1.891874 -1.097828 -1.423738 10 H 10 1.4430 1.100 -2.453247 -2.088533 -0.076717 11 H 11 1.4430 1.100 0.051912 -2.293753 -0.662298 12 H 12 1.4430 1.100 -0.310678 -2.012189 1.034210 13 Cl 13 1.9735 1.100 2.249896 -0.564074 0.056322 14 O 14 1.7500 1.100 0.780719 2.075416 -0.092208 15 H 15 1.4430 1.100 1.720813 1.819245 -0.115063 16 H 16 1.4430 1.100 -1.743234 1.588923 -1.058445 17 H 17 1.4430 1.100 -1.638676 2.100321 0.618812 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 142 RedAO= T EigKep= 1.96D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5540643. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 820 313. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 412. Iteration 1 A^-1*A deviation from orthogonality is 7.90D-13 for 938 915. Error on total polarization charges = 0.00868 SCF Done: E(RB3LYP) = -769.473475371 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55126 -19.18223 -10.25386 -10.23170 -10.19563 Alpha occ. eigenvalues -- -10.19389 -10.18558 -10.18522 -9.46739 -7.23074 Alpha occ. eigenvalues -- -7.22201 -7.22172 -1.06300 -0.87053 -0.82057 Alpha occ. eigenvalues -- -0.74688 -0.72574 -0.63403 -0.61091 -0.55638 Alpha occ. eigenvalues -- -0.49570 -0.47600 -0.45783 -0.43559 -0.41532 Alpha occ. eigenvalues -- -0.40876 -0.39583 -0.37491 -0.35846 -0.34381 Alpha occ. eigenvalues -- -0.34190 -0.32642 -0.32352 -0.31180 -0.21803 Alpha virt. eigenvalues -- 0.02741 0.03188 0.09497 0.10066 0.12702 Alpha virt. eigenvalues -- 0.13288 0.16672 0.17021 0.17140 0.19137 Alpha virt. eigenvalues -- 0.19644 0.20015 0.22139 0.24385 0.25602 Alpha virt. eigenvalues -- 0.28481 0.33067 0.39426 0.40162 0.43557 Alpha virt. eigenvalues -- 0.44611 0.49776 0.51292 0.53140 0.53585 Alpha virt. eigenvalues -- 0.56142 0.58232 0.59116 0.62828 0.64380 Alpha virt. eigenvalues -- 0.65205 0.66262 0.67869 0.69366 0.73326 Alpha virt. eigenvalues -- 0.75554 0.79494 0.80054 0.83434 0.84905 Alpha virt. eigenvalues -- 0.85938 0.86327 0.86961 0.88043 0.89267 Alpha virt. eigenvalues -- 0.91759 0.93579 0.94396 0.95653 0.95793 Alpha virt. eigenvalues -- 0.99101 1.01017 1.03128 1.05064 1.05285 Alpha virt. eigenvalues -- 1.14545 1.16126 1.21740 1.24390 1.33995 Alpha virt. eigenvalues -- 1.36449 1.44281 1.50711 1.52488 1.55939 Alpha virt. eigenvalues -- 1.64354 1.67212 1.72123 1.72876 1.77226 Alpha virt. eigenvalues -- 1.82139 1.85057 1.86060 1.89081 1.91829 Alpha virt. eigenvalues -- 1.92256 1.95038 1.97438 1.98282 2.03115 Alpha virt. eigenvalues -- 2.14183 2.16605 2.21159 2.23987 2.34297 Alpha virt. eigenvalues -- 2.36256 2.37466 2.39702 2.40937 2.45504 Alpha virt. eigenvalues -- 2.47922 2.53177 2.57269 2.58546 2.68288 Alpha virt. eigenvalues -- 2.70857 2.82751 2.98233 3.06877 3.93690 Alpha virt. eigenvalues -- 4.07877 4.17859 4.26424 4.30858 4.43855 Alpha virt. eigenvalues -- 4.49438 4.63194 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.55126 -19.18223 -10.25386 -10.23170 -10.19563 1 1 C 1S -0.00000 0.00001 0.00193 -0.00008 0.00005 2 2S -0.00002 0.00012 -0.00020 -0.00006 0.00011 3 2PX -0.00000 0.00001 -0.00015 -0.00001 0.00002 4 2PY 0.00000 0.00005 0.00003 0.00001 0.00000 5 2PZ -0.00000 -0.00003 -0.00002 0.00001 -0.00003 6 3S 0.00010 -0.00014 0.00488 -0.00008 -0.00016 7 3PX 0.00006 -0.00012 0.00161 0.00033 0.00020 8 3PY 0.00002 0.00026 -0.00207 0.00045 0.00051 9 3PZ 0.00000 0.00027 0.00007 -0.00012 0.00003 10 4XX 0.00001 -0.00005 -0.00049 0.00009 0.00005 11 4YY -0.00001 -0.00003 -0.00011 0.00002 -0.00004 12 4ZZ -0.00001 0.00002 -0.00014 -0.00001 0.00003 13 4XY 0.00000 0.00004 -0.00013 -0.00001 0.00003 14 4XZ 0.00000 -0.00001 0.00001 0.00001 -0.00001 15 4YZ 0.00000 -0.00001 -0.00002 0.00001 0.00002 16 2 C 1S -0.00000 -0.00004 0.99275 -0.01850 0.00004 17 2S 0.00001 0.00019 0.04897 -0.00156 -0.00010 18 2PX -0.00002 0.00022 0.00051 -0.00017 -0.00004 19 2PY 0.00001 0.00036 0.00073 0.00035 0.00003 20 2PZ -0.00000 -0.00001 -0.00004 -0.00001 -0.00001 21 3S 0.00011 -0.00059 -0.01491 0.00666 0.00038 22 3PX 0.00005 -0.00136 0.00365 0.00172 0.00104 23 3PY -0.00019 -0.00335 0.00643 -0.00293 -0.00021 24 3PZ 0.00000 0.00007 -0.00024 0.00012 0.00003 25 4XX -0.00003 -0.00007 -0.00892 -0.00011 0.00007 26 4YY -0.00000 0.00004 -0.00839 -0.00003 0.00002 27 4ZZ -0.00001 -0.00007 -0.00939 0.00000 -0.00006 28 4XY 0.00002 -0.00004 0.00033 0.00006 -0.00007 29 4XZ -0.00000 0.00001 -0.00002 -0.00001 0.00001 30 4YZ 0.00000 -0.00001 -0.00005 0.00000 -0.00001 31 3 C 1S 0.00000 0.00002 0.01798 0.99272 -0.00363 32 2S 0.00009 0.00019 0.00019 0.04931 -0.00044 33 2PX 0.00005 -0.00004 0.00031 0.00071 0.00014 34 2PY -0.00000 -0.00004 -0.00032 0.00002 0.00019 35 2PZ 0.00000 -0.00000 0.00002 0.00003 0.00001 36 3S -0.00027 -0.00231 0.00845 -0.01696 0.00564 37 3PX 0.00014 0.00142 -0.00462 -0.00016 -0.00263 38 3PY -0.00013 -0.00038 0.00244 -0.00163 -0.00346 39 3PZ 0.00001 0.00004 -0.00014 0.00005 0.00000 40 4XX -0.00003 -0.00005 -0.00035 -0.00937 -0.00015 41 4YY 0.00002 -0.00008 -0.00048 -0.00893 -0.00038 42 4ZZ -0.00001 0.00005 -0.00036 -0.00930 -0.00013 43 4XY 0.00001 0.00001 -0.00005 -0.00004 -0.00014 44 4XZ -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 45 4YZ -0.00000 0.00001 0.00001 -0.00002 0.00001 46 4 C 1S -0.00001 -0.00000 0.00003 0.00339 0.99303 47 2S 0.00000 -0.00005 0.00008 -0.00004 0.05042 48 2PX -0.00001 0.00003 -0.00007 -0.00009 0.00008 49 2PY 0.00000 0.00006 -0.00015 -0.00025 0.00024 50 2PZ -0.00000 -0.00001 0.00001 0.00005 0.00001 51 3S 0.00015 0.00078 -0.00231 0.00296 -0.02192 52 3PX -0.00008 -0.00005 0.00042 0.00025 0.00004 53 3PY 0.00001 0.00039 -0.00110 0.00162 -0.00238 54 3PZ 0.00000 -0.00001 0.00010 -0.00030 0.00026 55 4XX -0.00004 -0.00000 0.00006 -0.00028 -0.00894 56 4YY -0.00001 0.00004 -0.00003 -0.00031 -0.00893 57 4ZZ -0.00002 0.00001 -0.00003 -0.00010 -0.00876 58 4XY -0.00002 0.00002 0.00001 -0.00019 -0.00002 59 4XZ 0.00000 0.00000 -0.00002 0.00001 -0.00005 60 4YZ -0.00000 -0.00000 0.00001 -0.00000 0.00003 61 5 C 1S -0.00000 0.00001 -0.00005 0.00003 0.00990 62 2S -0.00000 0.00004 -0.00012 0.00002 0.00023 63 2PX -0.00001 0.00000 0.00000 -0.00007 -0.00002 64 2PY -0.00000 0.00004 -0.00004 -0.00002 -0.00003 65 2PZ -0.00000 0.00000 0.00001 0.00002 -0.00004 66 3S -0.00005 -0.00023 0.00116 -0.00104 0.00466 67 3PX -0.00001 -0.00011 0.00028 -0.00014 0.00233 68 3PY 0.00003 -0.00006 0.00011 -0.00003 -0.00043 69 3PZ -0.00001 0.00004 0.00003 -0.00023 0.00041 70 4XX 0.00000 0.00001 0.00000 0.00003 -0.00044 71 4YY -0.00000 0.00003 -0.00005 0.00005 -0.00029 72 4ZZ -0.00000 0.00003 -0.00005 0.00001 -0.00021 73 4XY -0.00000 0.00001 -0.00005 0.00002 0.00007 74 4XZ 0.00000 0.00000 0.00001 0.00001 -0.00008 75 4YZ 0.00000 0.00000 -0.00000 -0.00003 0.00000 76 6 C 1S -0.00000 0.00002 -0.00003 -0.00004 -0.00032 77 2S 0.00000 0.00011 -0.00010 -0.00009 -0.00033 78 2PX -0.00000 0.00004 -0.00018 -0.00000 -0.00015 79 2PY -0.00000 -0.00001 -0.00004 -0.00001 0.00013 80 2PZ 0.00000 0.00000 -0.00004 -0.00001 -0.00000 81 3S -0.00000 -0.00034 -0.00124 0.00076 0.00093 82 3PX -0.00001 -0.00037 0.00043 0.00016 0.00085 83 3PY 0.00000 -0.00001 -0.00031 0.00008 -0.00022 84 3PZ -0.00000 -0.00014 0.00065 -0.00013 0.00009 85 4XX -0.00000 0.00001 0.00004 -0.00002 -0.00004 86 4YY 0.00000 0.00004 -0.00002 0.00001 -0.00009 87 4ZZ -0.00000 0.00005 -0.00005 -0.00002 -0.00010 88 4XY -0.00000 -0.00002 0.00001 0.00001 -0.00003 89 4XZ -0.00000 0.00001 0.00000 -0.00001 0.00002 90 4YZ -0.00000 -0.00001 -0.00001 -0.00000 0.00001 91 7 H 1S 0.00000 0.00004 -0.00008 -0.00004 -0.00013 92 2S 0.00000 0.00013 -0.00018 0.00001 -0.00015 93 8 H 1S -0.00000 -0.00001 0.00010 -0.00002 0.00000 94 2S 0.00000 -0.00017 0.00061 -0.00003 0.00055 95 9 H 1S 0.00000 0.00001 -0.00006 -0.00002 -0.00023 96 2S -0.00000 0.00006 -0.00010 0.00004 0.00007 97 10 H 1S 0.00000 -0.00000 -0.00002 0.00004 -0.00012 98 2S 0.00001 -0.00004 -0.00005 0.00022 -0.00011 99 11 H 1S 0.00000 -0.00002 0.00006 -0.00009 0.00012 100 2S -0.00005 0.00006 -0.00009 0.00017 0.00268 101 12 H 1S 0.00001 -0.00003 0.00009 -0.00015 0.00014 102 2S -0.00006 0.00003 -0.00008 0.00051 0.00285 103 13 Cl 1S 0.99600 -0.00000 -0.00000 -0.00001 0.00000 104 2S 0.01517 -0.00002 -0.00003 -0.00003 -0.00002 105 2PX -0.00005 -0.00001 0.00002 -0.00002 -0.00001 106 2PY 0.00001 0.00001 0.00001 0.00000 -0.00002 107 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 108 3S -0.02103 -0.00008 -0.00011 0.00006 0.00001 109 3PX 0.00005 0.00004 -0.00010 -0.00006 0.00007 110 3PY -0.00001 -0.00004 -0.00006 0.00001 0.00011 111 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 112 4S 0.00157 -0.00008 0.00145 0.00278 0.00034 113 4PX -0.00001 0.00014 -0.00081 -0.00168 -0.00020 114 4PY 0.00002 0.00021 0.00012 0.00039 0.00019 115 4PZ -0.00000 -0.00001 -0.00004 -0.00006 0.00002 116 5XX 0.00755 -0.00005 0.00006 -0.00028 -0.00007 117 5YY 0.00756 0.00002 -0.00005 -0.00020 0.00001 118 5ZZ 0.00756 -0.00004 -0.00009 -0.00012 -0.00008 119 5XY -0.00000 -0.00002 -0.00000 -0.00003 -0.00008 120 5XZ 0.00000 0.00000 0.00001 -0.00000 -0.00000 121 5YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00001 122 14 O 1S -0.00000 0.99269 0.00008 0.00001 -0.00001 123 2S -0.00001 0.02565 0.00081 -0.00001 -0.00004 124 2PX 0.00000 0.00043 -0.00000 0.00000 0.00000 125 2PY 0.00000 -0.00090 0.00005 -0.00002 0.00003 126 2PZ 0.00000 0.00001 0.00000 0.00000 -0.00000 127 3S 0.00011 0.01382 -0.00419 -0.00028 -0.00000 128 3PX -0.00002 -0.00080 0.00154 -0.00004 -0.00005 129 3PY 0.00001 -0.00076 0.00188 0.00034 -0.00007 130 3PZ -0.00000 0.00005 -0.00010 -0.00002 0.00000 131 4XX -0.00001 -0.00822 0.00011 0.00004 -0.00002 132 4YY -0.00003 -0.00823 -0.00019 0.00005 -0.00001 133 4ZZ -0.00001 -0.00823 0.00070 -0.00003 -0.00006 134 4XY 0.00001 0.00007 -0.00065 -0.00000 0.00001 135 4XZ -0.00000 -0.00000 0.00003 -0.00000 0.00000 136 4YZ 0.00000 -0.00000 0.00005 -0.00000 -0.00000 137 15 H 1S -0.00001 0.00043 0.00011 0.00004 -0.00002 138 2S -0.00005 -0.00120 -0.00031 -0.00028 0.00005 139 16 H 1S -0.00000 0.00005 -0.00022 0.00001 0.00004 140 2S -0.00001 0.00014 0.00038 -0.00005 0.00001 141 17 H 1S -0.00000 0.00007 -0.00011 0.00000 -0.00001 142 2S -0.00001 -0.00021 0.00040 0.00001 -0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -10.19389 -10.18558 -10.18522 -9.46739 -7.23074 1 1 C 1S 0.99300 -0.00365 -0.01164 -0.00005 0.00008 2 2S 0.05055 -0.00061 -0.00080 -0.00027 0.00045 3 2PX 0.00021 0.00005 0.00005 0.00013 -0.00031 4 2PY -0.00011 0.00015 0.00001 -0.00003 0.00013 5 2PZ -0.00004 0.00007 -0.00008 -0.00000 -0.00002 6 3S -0.02216 0.00294 0.00520 0.00353 -0.00728 7 3PX -0.00175 -0.00033 -0.00108 0.00156 -0.00265 8 3PY 0.00173 -0.00111 -0.00181 -0.00042 0.00128 9 3PZ -0.00019 -0.00030 0.00087 0.00007 -0.00007 10 4XX -0.00898 -0.00014 -0.00009 0.00004 -0.00002 11 4YY -0.00895 -0.00009 -0.00016 -0.00005 0.00005 12 4ZZ -0.00879 -0.00013 0.00001 -0.00004 0.00003 13 4XY 0.00001 -0.00003 -0.00014 -0.00004 0.00011 14 4XZ 0.00002 -0.00000 0.00009 -0.00000 0.00001 15 4YZ 0.00007 0.00004 0.00006 -0.00001 0.00001 16 2 C 1S -0.00221 0.00001 0.00002 -0.00001 -0.00003 17 2S -0.00041 -0.00009 -0.00005 -0.00013 0.00009 18 2PX 0.00019 0.00007 0.00005 -0.00028 0.00037 19 2PY -0.00009 0.00004 -0.00002 0.00002 -0.00015 20 2PZ -0.00001 0.00004 -0.00005 -0.00002 0.00001 21 3S 0.00534 -0.00034 -0.00121 -0.00059 0.00202 22 3PX -0.00483 -0.00002 -0.00021 0.00449 -0.01059 23 3PY 0.00032 -0.00101 -0.00002 -0.00043 -0.00312 24 3PZ 0.00009 0.00004 0.00011 0.00008 0.00007 25 4XX -0.00045 -0.00006 0.00001 0.00003 -0.00029 26 4YY -0.00024 -0.00008 -0.00003 0.00013 -0.00038 27 4ZZ -0.00016 -0.00007 -0.00002 -0.00008 0.00004 28 4XY 0.00009 -0.00007 0.00003 -0.00006 -0.00002 29 4XZ 0.00000 -0.00001 -0.00002 0.00001 -0.00000 30 4YZ 0.00002 0.00000 -0.00004 -0.00002 0.00003 31 3 C 1S 0.00003 0.00002 -0.00000 -0.00014 0.00002 32 2S -0.00013 -0.00008 -0.00006 0.00020 -0.00139 33 2PX -0.00001 0.00012 0.00007 -0.00016 -0.00026 34 2PY -0.00007 0.00005 -0.00001 0.00006 -0.00015 35 2PZ 0.00001 0.00002 -0.00007 -0.00001 0.00000 36 3S 0.00032 -0.00126 0.00049 0.00155 -0.00085 37 3PX 0.00084 -0.00003 -0.00018 -0.00177 0.01150 38 3PY 0.00108 -0.00004 0.00047 -0.00142 0.00232 39 3PZ -0.00007 -0.00010 0.00006 -0.00002 0.00005 40 4XX -0.00000 0.00004 -0.00007 -0.00097 0.00220 41 4YY 0.00013 0.00002 0.00003 -0.00036 0.00018 42 4ZZ -0.00007 -0.00005 -0.00005 -0.00011 -0.00017 43 4XY 0.00003 -0.00001 -0.00002 0.00012 -0.00034 44 4XZ -0.00000 0.00005 -0.00004 -0.00003 0.00009 45 4YZ -0.00002 -0.00001 0.00002 0.00002 -0.00002 46 4 C 1S -0.00000 -0.00957 0.00341 0.00002 -0.00001 47 2S 0.00009 -0.00090 -0.00001 0.00003 -0.00007 48 2PX 0.00002 0.00011 0.00008 -0.00025 0.00029 49 2PY 0.00002 -0.00002 -0.00007 -0.00013 0.00033 50 2PZ 0.00003 0.00001 -0.00010 -0.00002 -0.00004 51 3S 0.00003 0.00594 -0.00086 -0.00284 0.00556 52 3PX 0.00054 -0.00239 0.00041 0.00162 -0.00213 53 3PY -0.00016 0.00082 0.00006 -0.00042 0.00241 54 3PZ -0.00001 -0.00042 0.00073 0.00025 0.00024 55 4XX 0.00003 -0.00032 0.00004 0.00006 -0.00024 56 4YY -0.00002 -0.00007 -0.00005 0.00004 0.00024 57 4ZZ 0.00003 -0.00009 -0.00010 0.00002 0.00000 58 4XY 0.00006 0.00001 -0.00006 0.00008 -0.00007 59 4XZ -0.00001 -0.00008 0.00004 -0.00004 0.00004 60 4YZ 0.00002 0.00001 0.00004 0.00002 -0.00005 61 5 C 1S -0.00037 0.94145 -0.31585 -0.00003 -0.00002 62 2S -0.00035 0.04760 -0.01616 -0.00017 -0.00006 63 2PX -0.00003 0.00017 -0.00002 0.00011 -0.00023 64 2PY -0.00019 0.00013 -0.00004 0.00005 -0.00017 65 2PZ 0.00001 0.00003 -0.00006 -0.00003 0.00007 66 3S 0.00104 -0.01781 0.01072 0.00211 -0.00209 67 3PX 0.00050 -0.00161 -0.00052 0.00058 -0.00011 68 3PY 0.00079 -0.00045 0.00213 -0.00056 0.00137 69 3PZ -0.00014 -0.00046 0.00108 0.00070 -0.00135 70 4XX -0.00010 -0.00854 0.00268 0.00004 -0.00005 71 4YY -0.00004 -0.00848 0.00257 -0.00002 -0.00005 72 4ZZ -0.00010 -0.00842 0.00268 -0.00003 -0.00007 73 4XY 0.00003 0.00011 0.00007 -0.00003 0.00006 74 4XZ -0.00002 -0.00002 0.00006 0.00003 -0.00003 75 4YZ -0.00000 -0.00012 -0.00010 -0.00000 0.00002 76 6 C 1S 0.01195 0.31566 0.94149 0.00001 -0.00002 77 2S 0.00035 0.01582 0.04772 0.00004 -0.00009 78 2PX -0.00003 0.00009 0.00019 -0.00001 -0.00002 79 2PY 0.00001 0.00003 0.00001 -0.00004 0.00011 80 2PZ 0.00004 0.00003 -0.00007 0.00003 -0.00004 81 3S 0.00452 -0.00217 -0.02064 -0.00058 0.00118 82 3PX 0.00136 -0.00008 -0.00180 -0.00027 0.00045 83 3PY 0.00188 -0.00196 0.00060 0.00023 -0.00018 84 3PZ -0.00046 -0.00054 0.00105 -0.00018 0.00033 85 4XX -0.00032 -0.00293 -0.00834 0.00003 -0.00009 86 4YY -0.00044 -0.00314 -0.00841 -0.00002 0.00004 87 4ZZ -0.00022 -0.00294 -0.00834 -0.00000 -0.00004 88 4XY -0.00009 0.00002 -0.00006 -0.00002 0.00004 89 4XZ 0.00007 0.00008 0.00006 0.00001 -0.00001 90 4YZ 0.00007 -0.00014 0.00001 -0.00000 -0.00001 91 7 H 1S -0.00022 -0.00012 0.00018 0.00007 -0.00009 92 2S 0.00008 0.00092 0.00277 0.00011 -0.00030 93 8 H 1S -0.00012 -0.00013 0.00007 -0.00004 0.00003 94 2S -0.00011 0.00062 0.00245 0.00008 -0.00009 95 9 H 1S -0.00014 0.00007 -0.00020 0.00002 -0.00012 96 2S -0.00019 0.00277 -0.00093 0.00012 -0.00053 97 10 H 1S 0.00000 -0.00002 -0.00015 -0.00013 0.00021 98 2S 0.00057 0.00233 -0.00099 -0.00036 0.00098 99 11 H 1S -0.00001 -0.00016 0.00004 -0.00016 0.00007 100 2S -0.00012 -0.00006 0.00049 0.00053 0.00035 101 12 H 1S 0.00003 -0.00023 0.00001 -0.00006 -0.00007 102 2S -0.00001 -0.00015 -0.00050 0.00030 -0.00026 103 13 Cl 1S -0.00000 -0.00000 -0.00000 -0.28465 -0.00163 104 2S -0.00002 -0.00002 0.00000 1.02230 0.00593 105 2PX -0.00001 0.00000 0.00000 -0.00520 0.97721 106 2PY 0.00001 -0.00001 0.00000 0.00115 -0.15874 107 2PZ -0.00000 0.00000 -0.00000 -0.00017 0.02852 108 3S -0.00004 -0.00006 -0.00000 0.07427 0.00010 109 3PX 0.00007 -0.00001 -0.00001 -0.00137 0.03053 110 3PY -0.00004 0.00003 -0.00002 0.00044 -0.00498 111 3PZ 0.00001 -0.00002 0.00002 -0.00006 0.00088 112 4S 0.00001 0.00045 0.00004 -0.01358 -0.00411 113 4PX -0.00003 -0.00030 -0.00003 0.00178 -0.00594 114 4PY 0.00007 -0.00008 -0.00000 -0.00068 0.00077 115 4PZ 0.00000 0.00006 -0.00005 0.00009 -0.00011 116 5XX -0.00005 0.00002 0.00001 -0.01581 -0.00186 117 5YY -0.00002 -0.00004 -0.00000 -0.01649 0.00016 118 5ZZ -0.00006 -0.00005 0.00000 -0.01636 0.00010 119 5XY -0.00000 0.00001 0.00001 -0.00013 0.00046 120 5XZ -0.00000 -0.00001 0.00001 0.00002 -0.00008 121 5YZ -0.00000 -0.00000 -0.00000 0.00000 0.00001 122 14 O 1S -0.00006 -0.00004 -0.00004 0.00010 -0.00014 123 2S -0.00030 -0.00020 -0.00015 0.00045 -0.00074 124 2PX 0.00005 0.00003 0.00003 0.00009 0.00011 125 2PY 0.00006 0.00001 0.00001 0.00004 -0.00001 126 2PZ 0.00001 -0.00000 0.00002 -0.00001 -0.00001 127 3S 0.00120 0.00113 0.00081 -0.00297 0.00546 128 3PX -0.00007 -0.00038 -0.00026 -0.00076 -0.00092 129 3PY -0.00056 -0.00026 -0.00019 0.00054 -0.00189 130 3PZ -0.00002 0.00002 -0.00007 -0.00000 0.00012 131 4XX -0.00010 -0.00010 -0.00009 0.00028 -0.00045 132 4YY -0.00005 -0.00010 -0.00010 0.00026 -0.00014 133 4ZZ -0.00027 -0.00014 -0.00012 0.00028 -0.00032 134 4XY 0.00001 0.00006 0.00003 0.00002 0.00013 135 4XZ 0.00001 -0.00000 0.00001 0.00001 -0.00001 136 4YZ -0.00001 -0.00000 0.00000 -0.00000 -0.00001 137 15 H 1S -0.00004 0.00000 0.00001 0.00014 -0.00028 138 2S 0.00021 0.00007 0.00004 0.00161 0.00104 139 16 H 1S 0.00015 -0.00015 -0.00019 -0.00010 0.00019 140 2S 0.00291 -0.00045 0.00023 -0.00001 0.00013 141 17 H 1S 0.00011 -0.00007 -0.00016 -0.00009 0.00017 142 2S 0.00268 0.00039 -0.00034 -0.00009 0.00014 11 12 13 14 15 O O O O O Eigenvalues -- -7.22201 -7.22172 -1.06300 -0.87053 -0.82057 1 1 C 1S -0.00004 -0.00000 -0.01452 -0.02945 0.09459 2 2S -0.00021 -0.00003 0.02602 0.05411 -0.17941 3 2PX 0.00009 0.00001 0.02038 0.00982 -0.00925 4 2PY -0.00004 -0.00002 0.00186 -0.01869 0.03981 5 2PZ -0.00002 0.00007 -0.00013 0.00194 -0.00690 6 3S 0.00373 0.00068 0.00774 0.03809 -0.13808 7 3PX 0.00177 0.00020 0.01148 -0.00143 0.00182 8 3PY 0.00069 -0.00003 0.01290 -0.00433 0.00641 9 3PZ -0.00002 -0.00043 0.00040 0.00009 0.00006 10 4XX 0.00005 0.00001 0.00549 0.00076 -0.00010 11 4YY -0.00007 -0.00001 -0.00118 0.00047 -0.00211 12 4ZZ -0.00003 0.00002 -0.00072 -0.00156 0.00228 13 4XY 0.00008 0.00001 0.00063 -0.00103 -0.00088 14 4XZ 0.00001 -0.00000 0.00005 -0.00008 0.00044 15 4YZ 0.00003 -0.00001 0.00023 -0.00044 0.00103 16 2 C 1S -0.00011 -0.00002 -0.08329 -0.04792 0.05642 17 2S -0.00063 -0.00009 0.15666 0.09455 -0.11239 18 2PX -0.00024 -0.00003 0.07344 -0.00240 0.06926 19 2PY -0.00012 -0.00002 0.09077 -0.08345 0.02222 20 2PZ 0.00002 -0.00016 -0.00434 0.00371 -0.00142 21 3S 0.00863 0.00108 0.04616 0.05201 -0.07364 22 3PX 0.00666 0.00103 -0.02197 -0.01480 0.01513 23 3PY -0.00604 -0.00056 -0.03983 -0.01681 0.00380 24 3PZ 0.00018 0.00039 0.00156 0.00038 0.00013 25 4XX 0.00005 0.00001 0.00038 -0.00104 -0.00198 26 4YY -0.00004 -0.00000 0.00803 -0.00007 0.00117 27 4ZZ -0.00023 -0.00004 -0.01377 -0.00489 0.00589 28 4XY -0.00027 -0.00003 0.01673 -0.00827 0.00214 29 4XZ 0.00000 0.00004 -0.00082 0.00035 0.00005 30 4YZ -0.00002 0.00003 -0.00117 -0.00016 0.00013 31 3 C 1S -0.00001 -0.00000 -0.02006 -0.11513 0.01713 32 2S -0.00007 -0.00002 0.04041 0.22190 -0.03238 33 2PX 0.00009 0.00003 0.00069 0.04142 0.10134 34 2PY 0.00035 0.00003 0.02749 -0.00090 -0.01443 35 2PZ 0.00000 -0.00020 -0.00103 0.00135 0.00263 36 3S -0.00313 -0.00016 -0.01143 0.15395 -0.01824 37 3PX -0.00062 -0.00047 0.02495 0.03944 0.02181 38 3PY -0.01157 -0.00149 0.01253 0.00062 0.00220 39 3PZ 0.00040 0.00080 -0.00040 0.00081 -0.00006 40 4XX 0.00011 0.00004 -0.00152 0.01126 0.00683 41 4YY -0.00011 -0.00001 0.00530 -0.00088 -0.00495 42 4ZZ -0.00000 -0.00001 -0.00211 -0.01344 0.00153 43 4XY -0.00001 -0.00001 -0.00019 -0.00197 -0.00165 44 4XZ 0.00004 -0.00031 0.00006 0.00072 0.00024 45 4YZ -0.00001 0.00004 -0.00037 -0.00048 0.00011 46 4 C 1S 0.00014 0.00003 -0.00291 -0.06144 0.06077 47 2S 0.00083 0.00016 0.00398 0.11309 -0.11584 48 2PX 0.00020 -0.00001 0.00150 0.01815 0.03720 49 2PY -0.00006 0.00002 0.00419 0.03642 -0.02415 50 2PZ 0.00005 -0.00002 -0.00022 -0.00273 0.00585 51 3S -0.00661 -0.00136 0.02303 0.09726 -0.08431 52 3PX -0.00592 -0.00032 0.00523 0.00245 0.00916 53 3PY -0.00259 -0.00083 0.00915 0.00987 -0.00205 54 3PZ -0.00035 -0.00009 -0.00053 0.00171 0.00054 55 4XX -0.00004 -0.00004 -0.00020 0.00067 -0.00136 56 4YY 0.00013 0.00000 0.00066 0.00269 -0.00033 57 4ZZ 0.00016 0.00006 -0.00023 -0.00296 0.00167 58 4XY -0.00030 -0.00002 0.00050 0.00286 0.00277 59 4XZ 0.00008 0.00003 0.00004 -0.00001 -0.00112 60 4YZ -0.00003 -0.00005 -0.00004 -0.00022 0.00050 61 5 C 1S 0.00004 -0.00002 -0.00120 -0.03556 0.08820 62 2S 0.00020 -0.00010 0.00310 0.06469 -0.16525 63 2PX -0.00003 -0.00003 0.00103 0.01908 -0.01543 64 2PY -0.00007 -0.00001 0.00171 0.00883 -0.03218 65 2PZ 0.00004 0.00008 0.00011 0.00784 -0.01914 66 3S -0.00234 0.00067 -0.00121 0.04745 -0.12788 67 3PX -0.00085 0.00032 -0.00118 0.00447 -0.00315 68 3PY 0.00127 0.00030 -0.00398 0.00483 -0.00748 69 3PZ -0.00076 -0.00031 0.00330 -0.00115 -0.00073 70 4XX 0.00001 -0.00001 0.00010 0.00174 0.00027 71 4YY -0.00001 -0.00006 0.00027 -0.00041 -0.00167 72 4ZZ 0.00009 -0.00001 0.00016 -0.00133 0.00150 73 4XY 0.00004 0.00000 0.00017 -0.00010 0.00041 74 4XZ -0.00004 0.00001 0.00000 0.00083 -0.00025 75 4YZ 0.00006 0.00001 0.00007 0.00050 -0.00197 76 6 C 1S -0.00001 0.00001 -0.00228 -0.02891 0.09773 77 2S -0.00003 0.00002 0.00498 0.05342 -0.18295 78 2PX -0.00003 0.00003 0.00361 0.01587 -0.03709 79 2PY 0.00002 0.00001 0.00157 -0.00280 0.00025 80 2PZ -0.00004 -0.00002 -0.00047 -0.00738 0.02162 81 3S 0.00025 -0.00011 0.01004 0.03648 -0.14140 82 3PX 0.00014 -0.00019 -0.00516 0.00390 -0.00796 83 3PY -0.00001 -0.00000 0.00545 -0.00166 0.00133 84 3PZ 0.00041 0.00035 -0.00632 0.00074 0.00088 85 4XX -0.00004 0.00001 0.00013 0.00032 -0.00044 86 4YY 0.00001 0.00002 0.00057 0.00046 -0.00126 87 4ZZ -0.00003 -0.00000 0.00015 -0.00082 0.00177 88 4XY -0.00004 -0.00000 0.00025 -0.00009 -0.00054 89 4XZ 0.00001 0.00004 -0.00015 -0.00077 0.00178 90 4YZ -0.00005 0.00000 -0.00025 0.00035 -0.00041 91 7 H 1S -0.00007 -0.00001 0.00155 0.01407 -0.04972 92 2S -0.00020 -0.00017 0.00254 0.00014 -0.00473 93 8 H 1S 0.00001 -0.00000 -0.00029 0.01131 -0.04593 94 2S 0.00013 -0.00002 -0.00455 0.00197 -0.00652 95 9 H 1S -0.00005 -0.00011 0.00113 0.01672 -0.04539 96 2S -0.00011 -0.00016 0.00195 -0.00046 -0.00464 97 10 H 1S 0.00023 0.00004 -0.00006 0.01423 -0.04110 98 2S 0.00020 0.00007 -0.00162 0.00331 -0.00586 99 11 H 1S 0.00056 0.00024 0.00026 0.02878 -0.02599 100 2S -0.00027 -0.00085 -0.00021 0.00210 -0.00277 101 12 H 1S 0.00042 -0.00011 0.00034 0.02778 -0.02918 102 2S -0.00012 0.00039 -0.00005 -0.00113 -0.00382 103 13 Cl 1S 0.00011 0.00001 0.00349 0.05987 0.04179 104 2S -0.00029 -0.00004 -0.01657 -0.26930 -0.18842 105 2PX 0.16137 0.00115 0.00453 0.04165 0.01351 106 2PY 0.96103 0.18211 -0.00318 -0.00665 -0.00392 107 2PZ -0.17988 0.97424 0.00025 0.00126 0.00052 108 3S 0.00029 0.00003 0.02728 0.53492 0.37803 109 3PX 0.00467 0.00002 -0.00956 -0.09837 -0.03365 110 3PY 0.02823 0.00530 0.00618 0.01579 0.00920 111 3PZ -0.00516 0.02771 -0.00049 -0.00295 -0.00129 112 4S -0.00127 -0.00000 0.01130 0.17802 0.15210 113 4PX -0.00078 -0.00002 0.00039 0.00100 -0.00345 114 4PY -0.00816 -0.00148 0.00645 0.00065 0.00386 115 4PZ 0.00147 -0.00774 -0.00033 -0.00016 -0.00019 116 5XX -0.00011 0.00000 0.00109 0.02215 0.00614 117 5YY 0.00028 0.00004 0.00029 -0.01228 -0.00637 118 5ZZ 0.00020 0.00000 -0.00279 -0.01506 -0.00848 119 5XY -0.00061 -0.00011 -0.00223 -0.00633 -0.00307 120 5XZ 0.00006 -0.00029 0.00019 0.00125 0.00051 121 5YZ -0.00003 0.00007 -0.00024 -0.00033 -0.00024 122 14 O 1S 0.00005 0.00001 -0.20178 0.03910 -0.01806 123 2S 0.00024 0.00003 0.44118 -0.09242 0.04153 124 2PX 0.00016 0.00001 0.02407 -0.01918 0.04600 125 2PY 0.00011 0.00001 -0.11474 -0.00301 0.00439 126 2PZ -0.00001 -0.00005 0.00191 0.00104 -0.00110 127 3S -0.00216 -0.00036 0.45967 -0.08550 0.04600 128 3PX -0.00172 -0.00012 0.00890 -0.01328 0.02088 129 3PY 0.00032 0.00008 -0.06198 -0.00788 0.00278 130 3PZ 0.00005 0.00008 0.00121 0.00103 -0.00079 131 4XX 0.00016 0.00003 0.01288 -0.00537 0.00211 132 4YY 0.00017 0.00001 0.00512 0.00244 -0.00164 133 4ZZ 0.00004 -0.00000 -0.01298 -0.00045 -0.00046 134 4XY 0.00008 0.00000 -0.00056 0.00211 -0.00430 135 4XZ 0.00000 0.00005 -0.00090 0.00013 0.00006 136 4YZ -0.00001 -0.00001 -0.00048 -0.00023 0.00013 137 15 H 1S 0.00029 0.00002 0.11838 -0.02530 0.03258 138 2S 0.00267 0.00024 -0.00775 0.00311 0.00574 139 16 H 1S -0.00008 -0.00008 0.00507 0.01279 -0.04759 140 2S -0.00013 -0.00017 0.00162 -0.00036 -0.00471 141 17 H 1S -0.00013 0.00003 0.00582 0.01121 -0.04549 142 2S -0.00026 0.00008 0.00022 -0.00033 -0.00453 16 17 18 19 20 O O O O O Eigenvalues -- -0.74688 -0.72574 -0.63403 -0.61091 -0.55638 1 1 C 1S 0.11622 -0.02680 -0.09244 -0.01914 -0.06518 2 2S -0.22449 0.05135 0.18703 0.03799 0.12879 3 2PX -0.03414 -0.08481 0.01698 -0.11578 -0.00142 4 2PY -0.00528 -0.02262 0.09006 -0.04617 0.02584 5 2PZ -0.00271 0.01216 -0.01607 0.03271 -0.06702 6 3S -0.19722 0.05211 0.18413 0.02695 0.16277 7 3PX -0.00370 -0.01242 0.01283 -0.04080 -0.00476 8 3PY -0.00331 -0.00280 0.04359 -0.01269 -0.00503 9 3PZ 0.00034 0.00208 -0.00656 0.01023 -0.02865 10 4XX -0.00069 -0.00620 -0.00583 -0.00678 -0.00849 11 4YY 0.00278 0.00466 -0.00378 0.00435 -0.00135 12 4ZZ 0.00063 0.00127 0.00453 0.00139 0.00348 13 4XY 0.00193 0.00795 -0.00128 0.00318 -0.00814 14 4XZ -0.00041 -0.00127 0.00170 -0.00173 0.00307 15 4YZ -0.00066 -0.00161 0.00354 -0.00244 0.00228 16 2 C 1S 0.07690 0.09567 0.04596 0.06531 0.02049 17 2S -0.15695 -0.19615 -0.09618 -0.14122 -0.04660 18 2PX 0.07524 -0.02809 -0.13862 0.00258 -0.09390 19 2PY -0.00968 0.10400 0.18066 -0.13800 -0.18870 20 2PZ -0.00134 -0.00227 -0.00902 0.01432 -0.01766 21 3S -0.09978 -0.13818 -0.04752 -0.10467 -0.05427 22 3PX 0.01982 0.01521 -0.01175 -0.00053 -0.00968 23 3PY -0.00243 0.02377 0.02489 -0.01315 -0.01544 24 3PZ -0.00022 -0.00020 -0.00145 0.00416 -0.00969 25 4XX -0.00388 0.00925 0.00774 0.00712 0.01165 26 4YY 0.00467 -0.00304 0.00079 -0.00332 -0.01240 27 4ZZ 0.00783 0.00950 0.00389 0.00781 0.00521 28 4XY 0.00660 0.00598 0.00302 -0.00371 -0.01202 29 4XZ -0.00018 -0.00044 0.00016 -0.00064 0.00154 30 4YZ 0.00018 0.00044 0.00019 0.00011 0.00110 31 3 C 1S -0.00914 0.10573 0.06321 -0.05683 -0.01118 32 2S 0.01785 -0.20960 -0.12685 0.11572 0.02123 33 2PX -0.02662 0.08941 0.00101 -0.02224 -0.03427 34 2PY -0.10296 -0.06275 -0.19575 -0.07704 0.07546 35 2PZ 0.00094 0.00362 0.00631 0.01202 -0.02394 36 3S 0.00797 -0.16528 -0.12474 0.11523 0.03693 37 3PX -0.00831 -0.00516 -0.01980 0.00152 -0.02419 38 3PY -0.02250 -0.00848 -0.06715 -0.01582 0.02835 39 3PZ -0.00022 0.00035 0.00178 0.00457 -0.01080 40 4XX -0.00006 0.00875 0.00420 -0.00089 0.00179 41 4YY 0.00227 -0.00742 0.00084 -0.00071 -0.00472 42 4ZZ -0.00084 0.01025 0.00617 -0.00506 -0.00145 43 4XY 0.00903 0.00015 0.00561 0.00212 -0.00381 44 4XZ -0.00011 -0.00004 -0.00026 -0.00079 0.00133 45 4YZ 0.00004 0.00074 0.00022 -0.00040 0.00025 46 4 C 1S -0.12051 0.05084 -0.09725 -0.03323 0.03246 47 2S 0.23322 -0.09869 0.19806 0.06602 -0.06623 48 2PX -0.02826 -0.05880 0.03789 0.12079 -0.06757 49 2PY -0.00146 -0.03749 -0.06509 0.03575 0.04043 50 2PZ -0.00951 -0.00359 0.00554 0.03555 -0.05533 51 3S 0.19699 -0.09556 0.16757 0.07545 -0.07926 52 3PX -0.00296 -0.00987 0.01843 0.03702 -0.02393 53 3PY -0.00597 -0.00978 -0.03584 0.01167 0.01179 54 3PZ -0.00020 -0.00172 0.00263 0.01382 -0.02117 55 4XX 0.00100 0.00655 -0.00594 -0.00829 0.00474 56 4YY -0.00349 -0.00578 -0.00450 0.00483 0.00127 57 4ZZ -0.00035 0.00105 0.00481 0.00009 -0.00356 58 4XY -0.00264 -0.00518 -0.00285 0.00491 0.00021 59 4XZ 0.00066 0.00157 -0.00231 -0.00403 0.00369 60 4YZ -0.00002 -0.00007 0.00125 0.00051 -0.00060 61 5 C 1S -0.09362 -0.06563 0.03795 0.10473 -0.05213 62 2S 0.17889 0.12690 -0.07642 -0.21033 0.10427 63 2PX 0.04865 -0.05766 0.08554 0.02477 0.01497 64 2PY -0.03470 0.04006 -0.05547 0.06648 -0.03398 65 2PZ 0.00626 0.01419 -0.00811 0.05051 -0.09188 66 3S 0.15543 0.11388 -0.06469 -0.21227 0.11914 67 3PX 0.01040 -0.01444 0.02933 0.01006 0.00850 68 3PY -0.00932 0.00438 -0.01682 0.02403 -0.00290 69 3PZ -0.00047 0.00429 0.00478 0.01717 -0.03803 70 4XX 0.00461 -0.00665 0.00804 0.00489 -0.00390 71 4YY -0.00491 0.00454 -0.00334 0.00337 -0.00307 72 4ZZ -0.00141 0.00115 -0.00177 -0.00220 0.00155 73 4XY 0.00029 -0.00127 -0.00208 -0.00607 0.00615 74 4XZ 0.00233 -0.00305 0.00402 0.00057 0.00112 75 4YZ -0.00268 0.00283 -0.00304 0.00594 -0.00566 76 6 C 1S 0.01965 -0.11146 0.06284 -0.06954 0.07665 77 2S -0.03808 0.21488 -0.12576 0.13764 -0.15507 78 2PX -0.01224 -0.01002 0.03354 -0.02100 0.08212 79 2PY -0.08450 -0.01311 0.07729 0.09518 0.02180 80 2PZ -0.00449 -0.01220 -0.00456 0.04903 -0.10311 81 3S -0.02919 0.19087 -0.11307 0.14247 -0.18229 82 3PX -0.00140 -0.00653 0.01142 -0.00008 0.03049 83 3PY -0.01697 -0.00023 0.02744 0.02699 0.00229 84 3PZ -0.00246 -0.00204 -0.00934 0.01952 -0.03211 85 4XX -0.00181 -0.00167 0.00048 0.00203 -0.00148 86 4YY 0.00093 -0.00079 0.00564 -0.00761 0.00950 87 4ZZ 0.00119 0.00014 -0.00173 -0.00008 -0.00391 88 4XY -0.00779 -0.00163 0.00575 0.00278 0.00401 89 4XZ 0.00006 0.00071 -0.00188 0.00276 -0.00569 90 4YZ 0.00551 0.00081 -0.00377 -0.00676 0.00209 91 7 H 1S -0.01002 0.06683 -0.05040 0.06779 -0.11117 92 2S -0.00075 0.01502 -0.01266 0.02465 -0.05634 93 8 H 1S -0.01307 0.07547 -0.05398 0.06417 -0.08858 94 2S -0.00278 0.01657 -0.02017 0.02805 -0.03814 95 9 H 1S 0.05270 0.04017 -0.02926 -0.09813 0.08440 96 2S 0.00904 0.01022 -0.00537 -0.03761 0.03896 97 10 H 1S 0.05877 0.04439 -0.03150 -0.10331 0.04082 98 2S 0.01224 0.00833 -0.01230 -0.03835 0.02150 99 11 H 1S 0.07470 -0.03018 0.09539 0.02373 -0.03523 100 2S 0.01451 -0.00604 0.03155 0.00817 -0.01695 101 12 H 1S 0.07214 -0.02851 0.08583 0.03448 -0.06063 102 2S 0.01340 -0.00335 0.02845 0.01064 -0.03074 103 13 Cl 1S -0.00953 0.03314 0.01141 -0.01364 0.00047 104 2S 0.04258 -0.14977 -0.05134 0.06118 -0.00284 105 2PX 0.00244 -0.01922 -0.01943 0.02932 -0.00919 106 2PY 0.00446 0.00269 0.02159 -0.00040 -0.01553 107 2PZ 0.00004 -0.00045 -0.00117 -0.00002 0.00307 108 3S -0.08894 0.30705 0.10890 -0.13138 0.00274 109 3PX -0.00527 0.04308 0.04561 -0.07033 0.02239 110 3PY -0.01075 -0.00614 -0.05134 0.00037 0.03756 111 3PZ -0.00002 0.00100 0.00280 0.00013 -0.00746 112 4S -0.03351 0.15965 0.06679 -0.07229 0.01590 113 4PX -0.00338 -0.00055 0.00567 -0.01553 0.00182 114 4PY -0.00034 0.00213 -0.01634 0.00247 0.01893 115 4PZ -0.00036 -0.00024 0.00050 -0.00032 -0.00299 116 5XX 0.00090 -0.00864 -0.00591 0.00997 -0.00435 117 5YY 0.00076 -0.00194 -0.00122 -0.00082 0.00297 118 5ZZ 0.00054 -0.00234 0.00174 -0.00260 -0.00039 119 5XY 0.00337 0.00210 0.01094 0.00142 -0.00408 120 5XZ -0.00003 -0.00021 -0.00057 -0.00012 0.00117 121 5YZ 0.00006 -0.00004 0.00040 -0.00008 -0.00049 122 14 O 1S -0.03236 -0.03134 -0.02028 -0.01538 0.00587 123 2S 0.07538 0.07540 0.05016 0.03596 -0.01324 124 2PX 0.09694 0.07211 -0.06712 0.26389 0.33249 125 2PY 0.02450 0.04448 0.05451 0.08799 0.10653 126 2PZ -0.00338 -0.00315 -0.00194 -0.00652 -0.02410 127 3S 0.08981 0.07761 0.05158 0.04838 -0.02875 128 3PX 0.04631 0.03667 -0.03326 0.13666 0.17639 129 3PY 0.01357 0.02837 0.04074 0.04234 0.05154 130 3PZ -0.00198 -0.00185 -0.00126 -0.00354 -0.01267 131 4XX 0.00518 0.00725 0.00438 0.01219 0.01691 132 4YY -0.00441 -0.00728 -0.00834 -0.00794 -0.00743 133 4ZZ -0.00039 0.00112 0.00276 -0.00062 -0.00073 134 4XY -0.00735 -0.00587 0.00386 -0.01485 -0.01595 135 4XZ -0.00000 -0.00009 -0.00011 -0.00024 -0.00009 136 4YZ 0.00035 0.00042 0.00045 0.00035 0.00152 137 15 H 1S 0.05859 0.05057 -0.02412 0.12957 0.15960 138 2S 0.00989 0.01192 -0.00808 0.04772 0.07663 139 16 H 1S -0.06953 0.01887 0.08405 0.00841 0.08735 140 2S -0.01135 0.00677 0.02866 0.00140 0.03761 141 17 H 1S -0.07352 0.01892 0.09276 0.01564 0.04221 142 2S -0.01292 0.00618 0.03176 0.00556 0.01754 21 22 23 24 25 O O O O O Eigenvalues -- -0.49570 -0.47600 -0.45783 -0.43559 -0.41532 1 1 C 1S 0.01283 0.02440 0.01218 -0.00382 0.00836 2 2S -0.02535 -0.04433 -0.02681 0.00660 -0.01760 3 2PX 0.13617 0.07239 -0.06247 0.01329 0.17144 4 2PY -0.10762 -0.13044 -0.11293 0.00117 0.04896 5 2PZ 0.09141 -0.07720 -0.15386 -0.26459 -0.03765 6 3S -0.02690 -0.09900 -0.01712 0.01838 -0.01592 7 3PX 0.05227 0.03478 -0.02979 0.00263 0.06769 8 3PY -0.04361 -0.03897 -0.05561 0.00605 0.01869 9 3PZ 0.03910 -0.04330 -0.06506 -0.11624 -0.01201 10 4XX 0.00544 0.00382 0.00474 -0.00034 0.00797 11 4YY 0.00086 0.00005 -0.00391 -0.00554 -0.00654 12 4ZZ -0.00780 -0.00471 0.00092 0.00684 0.00024 13 4XY -0.00450 0.00268 0.00291 -0.00123 -0.00579 14 4XZ -0.00129 0.00029 -0.00119 0.00371 -0.00478 15 4YZ -0.00187 -0.00385 -0.00692 -0.00801 -0.00140 16 2 C 1S -0.03679 0.02025 -0.03488 0.00192 -0.02358 17 2S 0.08100 -0.04588 0.07720 -0.00420 0.05283 18 2PX -0.13186 -0.13867 0.09493 -0.01557 -0.17758 19 2PY -0.07700 0.04990 -0.02762 0.00262 -0.09274 20 2PZ 0.05244 -0.05539 -0.12027 -0.09471 -0.13457 21 3S 0.06570 -0.00813 0.06371 -0.00157 0.09044 22 3PX -0.02990 -0.06304 0.03414 -0.00335 -0.04555 23 3PY -0.01492 -0.00372 -0.02276 0.00062 0.00183 24 3PZ 0.02204 -0.02229 -0.05669 -0.05069 -0.07167 25 4XX 0.00022 -0.00606 -0.00021 0.00072 -0.00277 26 4YY -0.00698 0.00895 -0.00502 -0.00098 -0.00268 27 4ZZ -0.00144 0.00136 -0.00353 0.00096 0.00193 28 4XY 0.00128 0.00659 0.00794 -0.00110 -0.01315 29 4XZ -0.00145 0.00052 0.00039 0.00455 -0.00450 30 4YZ -0.00035 -0.00036 -0.00092 -0.00708 -0.00143 31 3 C 1S 0.05237 -0.02137 0.04657 -0.00343 -0.01239 32 2S -0.11184 0.04659 -0.09777 0.00714 0.02458 33 2PX -0.17068 -0.10035 -0.07846 0.01563 -0.02564 34 2PY 0.09333 -0.19350 0.12095 -0.00969 0.02472 35 2PZ 0.04017 -0.03945 -0.09892 0.04949 -0.12437 36 3S -0.14240 0.04790 -0.15891 0.01572 0.06413 37 3PX -0.09799 -0.03808 -0.03938 0.00525 -0.02349 38 3PY 0.02921 -0.08517 0.05181 -0.00641 -0.03456 39 3PZ 0.01958 -0.02028 -0.04955 0.02850 -0.06652 40 4XX -0.00479 0.00324 -0.01099 0.00170 -0.00208 41 4YY 0.00215 -0.00548 0.01002 -0.00163 0.00037 42 4ZZ 0.00375 -0.00157 0.00362 0.00033 -0.00060 43 4XY -0.00157 -0.00044 0.00242 -0.00005 -0.00849 44 4XZ -0.00173 0.00149 0.00096 -0.00117 -0.00093 45 4YZ -0.00010 -0.00011 -0.00164 -0.00918 -0.00176 46 4 C 1S -0.01890 0.01552 -0.03635 0.00054 0.01193 47 2S 0.04053 -0.02656 0.07287 -0.00175 -0.02219 48 2PX -0.11825 0.08168 -0.00162 -0.01399 0.07885 49 2PY 0.00602 0.21675 -0.14205 0.01569 -0.08369 50 2PZ 0.08924 -0.07853 -0.10847 0.27526 -0.11966 51 3S 0.03019 -0.06466 0.10855 0.00106 -0.07116 52 3PX -0.04814 0.03269 0.00666 -0.00861 0.01324 53 3PY 0.00078 0.07786 -0.05517 -0.00041 -0.05317 54 3PZ 0.04040 -0.03019 -0.04625 0.12095 -0.04956 55 4XX -0.00397 0.00085 -0.00843 -0.00112 0.00105 56 4YY -0.00033 0.00566 0.00128 -0.00278 0.00292 57 4ZZ 0.00130 -0.00904 0.00511 0.00491 -0.00119 58 4XY -0.00578 0.00337 -0.00934 0.00361 0.00218 59 4XZ 0.00036 0.00087 -0.00363 0.00114 -0.00740 60 4YZ -0.00284 -0.00031 0.00290 -0.01010 0.00527 61 5 C 1S 0.01331 0.00138 0.03404 0.00045 0.01247 62 2S -0.02598 -0.00557 -0.06935 0.00073 -0.02698 63 2PX 0.09765 0.03370 0.08165 -0.09586 -0.12515 64 2PY 0.01308 0.19559 0.05460 0.02259 -0.16263 65 2PZ 0.12948 -0.06939 -0.07085 0.17947 0.05578 66 3S -0.03815 0.00806 -0.09124 -0.01032 -0.04208 67 3PX 0.03781 0.02340 0.03695 -0.04008 -0.05013 68 3PY 0.00390 0.08613 0.02598 0.01248 -0.06523 69 3PZ 0.04763 -0.03256 -0.02967 0.08382 0.02032 70 4XX 0.00246 -0.00234 0.00358 -0.00106 0.00391 71 4YY -0.00036 -0.00292 0.00067 0.00624 0.00286 72 4ZZ -0.00425 0.00245 -0.00019 -0.00689 -0.00361 73 4XY 0.00025 -0.00081 -0.01014 0.00170 0.00480 74 4XZ 0.00388 0.00003 0.00006 0.00262 -0.00821 75 4YZ 0.00371 0.00475 0.00000 -0.00082 -0.00081 76 6 C 1S -0.00222 -0.01435 -0.02413 0.00439 -0.00022 77 2S 0.00283 0.02720 0.05271 -0.00807 -0.00371 78 2PX 0.13214 0.06213 -0.07294 -0.02813 -0.14087 79 2PY -0.04038 -0.04923 0.08354 -0.11575 -0.06494 80 2PZ 0.10465 -0.09652 -0.09261 -0.10426 0.15584 81 3S 0.00951 0.05407 0.05218 -0.01838 0.00891 82 3PX 0.06263 0.03044 -0.04324 -0.00858 -0.06153 83 3PY -0.02138 -0.00906 0.02982 -0.05004 -0.03928 84 3PZ 0.04623 -0.03773 -0.03887 -0.04864 0.07875 85 4XX -0.00161 0.00178 0.00631 0.00057 0.00232 86 4YY -0.00299 -0.00570 -0.00697 0.00286 -0.00491 87 4ZZ 0.00203 -0.00126 -0.00195 -0.00418 0.00583 88 4XY 0.00053 -0.00154 -0.00154 -0.00428 0.00063 89 4XZ -0.00139 -0.00466 -0.00115 -0.00150 0.00476 90 4YZ -0.00050 0.00247 -0.00431 -0.00314 -0.00159 91 7 H 1S 0.06501 -0.03648 -0.03873 -0.05564 0.09210 92 2S 0.03858 -0.03445 -0.03403 -0.03498 0.06325 93 8 H 1S -0.08112 -0.01368 0.08318 0.01390 0.05636 94 2S -0.04833 -0.01207 0.05121 0.01413 0.04674 95 9 H 1S -0.08438 0.04820 0.01109 -0.09762 -0.05278 96 2S -0.05838 0.02880 0.01918 -0.06583 -0.03648 97 10 H 1S -0.03086 -0.10587 -0.09324 0.04905 0.11958 98 2S -0.01843 -0.06861 -0.05925 0.04006 0.10367 99 11 H 1S -0.03818 -0.05002 0.12929 -0.11635 0.09041 100 2S -0.02365 -0.03188 0.08687 -0.09353 0.07911 101 12 H 1S 0.05701 -0.10220 0.01188 0.14401 -0.05417 102 2S 0.03576 -0.07056 0.00103 0.10682 -0.04053 103 13 Cl 1S 0.01770 0.00370 0.00844 -0.00096 0.00064 104 2S -0.08203 -0.01576 -0.04086 0.00470 -0.00211 105 2PX -0.12222 -0.01227 -0.09689 0.01442 -0.00539 106 2PY 0.00432 0.04605 -0.00840 -0.00178 0.02330 107 2PZ -0.01145 0.00655 0.02040 -0.01625 0.04581 108 3S 0.16936 0.03881 0.07760 -0.00877 0.00824 109 3PX 0.30356 0.03001 0.24406 -0.03658 0.01331 110 3PY -0.01072 -0.11371 0.02026 0.00462 -0.05718 111 3PZ 0.02818 -0.01611 -0.05020 0.04074 -0.11429 112 4S 0.15877 0.01323 0.10152 -0.01210 -0.00412 113 4PX 0.07871 0.01403 0.06847 -0.01169 0.00996 114 4PY 0.00281 -0.05146 0.01654 0.00105 -0.03473 115 4PZ 0.01070 -0.00715 -0.02574 0.01832 -0.05880 116 5XX -0.03390 0.00177 -0.02745 0.00381 -0.00015 117 5YY 0.00852 -0.00479 0.00875 -0.00116 -0.00069 118 5ZZ 0.00768 0.00298 0.00456 -0.00068 0.00200 119 5XY 0.00361 0.01316 -0.00044 -0.00059 0.00360 120 5XZ -0.00430 0.00229 0.00563 -0.00411 0.00998 121 5YZ 0.00031 0.00027 -0.00131 -0.00110 -0.00169 122 14 O 1S 0.00215 -0.04152 0.02490 -0.00051 -0.01362 123 2S -0.00532 0.09110 -0.05347 0.00138 0.02947 124 2PX 0.09130 -0.11792 0.02282 0.00141 0.04141 125 2PY 0.04985 0.16296 -0.17837 0.00855 0.21660 126 2PZ 0.02571 -0.04423 -0.09866 -0.11278 -0.18868 127 3S -0.01039 0.17096 -0.09639 0.00053 0.03654 128 3PX 0.04720 -0.07060 0.01356 0.00109 0.02248 129 3PY 0.02448 0.10264 -0.11528 0.00596 0.14453 130 3PZ 0.01620 -0.02853 -0.06408 -0.07501 -0.12857 131 4XX 0.00657 -0.00004 -0.00431 0.00083 0.00948 132 4YY -0.00342 -0.01515 0.01471 -0.00060 -0.01339 133 4ZZ 0.00011 0.00146 -0.00161 0.00007 0.00205 134 4XY -0.00154 0.00949 -0.00341 0.00020 0.00367 135 4XZ -0.00041 -0.00001 0.00031 0.00026 -0.00165 136 4YZ -0.00196 0.00317 0.00626 0.00625 0.01121 137 15 H 1S 0.04365 -0.06299 0.02046 0.00186 0.00817 138 2S 0.03045 -0.03323 0.00855 0.00160 0.01927 139 16 H 1S -0.09468 -0.01567 0.05914 0.14694 -0.00563 140 2S -0.06295 -0.00491 0.04532 0.10783 0.00181 141 17 H 1S -0.03916 -0.10964 -0.11258 -0.09619 -0.01824 142 2S -0.02563 -0.06161 -0.08483 -0.08078 -0.01403 26 27 28 29 30 O O O O O Eigenvalues -- -0.40876 -0.39583 -0.37491 -0.35846 -0.34381 1 1 C 1S -0.01219 0.01485 0.00677 0.00219 0.00806 2 2S 0.02204 -0.03048 -0.00800 -0.00864 -0.01866 3 2PX -0.04449 -0.16210 -0.14338 0.04028 0.05300 4 2PY -0.00483 0.24950 -0.09004 0.05988 0.03897 5 2PZ -0.02684 -0.00351 -0.02674 -0.20634 -0.13851 6 3S 0.05761 -0.09042 -0.08496 0.01201 -0.02376 7 3PX 0.00595 -0.09376 -0.07397 0.01753 0.03292 8 3PY 0.00755 0.12199 -0.03816 0.01637 0.01557 9 3PZ -0.00857 -0.00582 -0.02800 -0.11876 -0.06442 10 4XX -0.00877 -0.00808 -0.00353 -0.00108 0.00062 11 4YY 0.00260 0.00428 0.00295 -0.00492 -0.00733 12 4ZZ 0.00439 0.01038 0.00102 0.00781 0.00840 13 4XY 0.00090 -0.00253 0.00205 -0.00236 -0.00276 14 4XZ -0.00471 -0.00097 -0.00000 0.00829 -0.00020 15 4YZ -0.00411 0.00581 -0.00454 -0.00711 -0.00893 16 2 C 1S 0.02541 0.02223 0.01939 0.00128 -0.00227 17 2S -0.05680 -0.05403 -0.04461 -0.00309 0.00410 18 2PX 0.07077 0.17113 0.05593 -0.01373 -0.02862 19 2PY 0.09641 -0.05688 -0.16125 0.01608 0.01604 20 2PZ -0.14761 -0.04360 0.00784 0.11399 -0.01452 21 3S -0.09008 -0.05232 -0.08578 -0.00953 0.00809 22 3PX 0.03726 0.01008 -0.01830 0.00210 -0.00085 23 3PY -0.01237 -0.00143 0.05412 0.01083 0.00853 24 3PZ -0.07597 -0.02500 0.00202 0.08818 -0.02207 25 4XX 0.00624 -0.01316 -0.01129 0.00088 0.00028 26 4YY -0.00243 0.01664 0.01186 -0.00059 -0.00216 27 4ZZ 0.00020 0.00057 0.00266 -0.00050 0.00148 28 4XY 0.00435 0.00007 -0.00874 -0.00201 -0.00155 29 4XZ -0.00622 -0.00212 0.00190 0.01537 0.00482 30 4YZ -0.00285 -0.00092 -0.00041 0.01196 -0.00833 31 3 C 1S 0.00974 -0.03637 -0.01007 0.00176 0.00286 32 2S -0.02075 0.08177 0.01129 -0.00221 -0.00650 33 2PX 0.13475 -0.20462 0.08188 0.00988 0.00756 34 2PY -0.04219 -0.00801 0.21840 -0.00352 -0.00583 35 2PZ -0.11411 -0.03625 0.00020 -0.01352 0.12320 36 3S -0.04019 0.08976 0.14756 -0.00784 -0.00854 37 3PX 0.06878 -0.05989 0.01030 0.00304 0.00239 38 3PY 0.00214 0.02255 0.12041 0.00400 0.00281 39 3PZ -0.06467 -0.01993 0.00019 -0.01327 0.09983 40 4XX 0.01302 -0.01131 0.00674 0.00306 0.00147 41 4YY -0.00666 0.00011 -0.00491 -0.00068 -0.00166 42 4ZZ -0.00004 -0.00179 -0.00183 -0.00088 0.00129 43 4XY 0.00428 0.01098 -0.00056 0.00152 0.00070 44 4XZ -0.00108 -0.00082 0.00100 0.00189 0.01331 45 4YZ -0.00263 -0.00183 0.00009 0.00936 -0.00042 46 4 C 1S 0.00092 -0.01449 -0.00244 -0.00717 0.00085 47 2S -0.00101 0.03233 0.00696 0.01616 -0.00116 48 2PX -0.13244 -0.09127 -0.18385 -0.03895 -0.01368 49 2PY 0.04940 0.24631 -0.11513 0.01206 0.00988 50 2PZ -0.08917 -0.01099 0.00026 -0.19468 -0.04636 51 3S 0.00360 0.06924 -0.00847 0.02562 -0.00832 52 3PX -0.04522 -0.04861 -0.09177 -0.01914 -0.00047 53 3PY 0.03704 0.11930 -0.06500 0.00745 0.00958 54 3PZ -0.03070 -0.01029 -0.00168 -0.09883 -0.04348 55 4XX 0.00771 0.00198 0.00017 0.00516 -0.00055 56 4YY -0.00416 0.00283 -0.00342 0.00179 -0.00051 57 4ZZ -0.00635 -0.00929 0.00360 -0.00911 0.00063 58 4XY -0.00389 0.00755 -0.00644 -0.00399 0.00008 59 4XZ -0.00252 0.00343 0.00218 -0.00682 0.00581 60 4YZ -0.00023 -0.00421 -0.00104 0.00951 0.00412 61 5 C 1S -0.01337 -0.00654 0.00308 0.00029 0.00578 62 2S 0.02923 0.01477 -0.00524 0.00443 -0.01369 63 2PX 0.15723 0.09984 0.14528 0.04919 0.07458 64 2PY 0.03683 -0.05400 -0.05624 0.01552 -0.03380 65 2PZ 0.12130 0.04160 0.00592 0.18143 -0.14470 66 3S 0.04268 0.01317 -0.01791 -0.01746 -0.02007 67 3PX 0.07776 0.02680 0.06996 0.02528 0.04025 68 3PY 0.00898 -0.01342 -0.02455 0.00326 -0.02057 69 3PZ 0.06137 0.02022 0.00002 0.08941 -0.06564 70 4XX 0.00066 0.00891 0.00167 0.00709 -0.00097 71 4YY -0.00184 -0.00777 -0.00001 0.00188 -0.00897 72 4ZZ -0.00348 -0.00286 -0.00289 -0.01139 0.01186 73 4XY 0.00024 0.00279 -0.00444 -0.00298 -0.00103 74 4XZ 0.00079 0.00121 0.00390 -0.00558 0.00019 75 4YZ 0.00548 -0.00077 -0.00249 0.00498 0.00026 76 6 C 1S -0.00506 0.01651 -0.00653 -0.00396 0.00484 77 2S 0.01087 -0.03662 0.00908 0.00818 -0.01506 78 2PX 0.21949 -0.14754 0.03139 -0.03404 -0.04160 79 2PY -0.04738 -0.00037 0.13479 -0.14444 -0.00558 80 2PZ 0.13716 0.06414 -0.02532 0.01877 0.21355 81 3S 0.02634 -0.04533 0.04251 0.01344 -0.00730 82 3PX 0.08997 -0.05609 0.03064 -0.02092 -0.01669 83 3PY -0.01284 0.01170 0.06483 -0.07788 -0.00141 84 3PZ 0.06242 0.03567 -0.01292 0.01201 0.10051 85 4XX -0.01265 0.00189 0.00098 -0.00033 -0.00310 86 4YY 0.00296 0.00227 0.00005 -0.00092 -0.01012 87 4ZZ 0.00842 0.00018 -0.00331 0.00151 0.01670 88 4XY -0.00070 -0.00780 0.00057 -0.00634 -0.00157 89 4XZ -0.00490 0.00399 -0.00161 -0.00086 0.00034 90 4YZ -0.00297 -0.00162 -0.00497 -0.00357 -0.00396 91 7 H 1S 0.10120 0.01743 -0.02062 0.02528 0.14660 92 2S 0.07500 0.01607 -0.02191 0.01470 0.14524 93 8 H 1S -0.15182 0.06665 0.00527 0.00844 -0.01038 94 2S -0.13060 0.06336 0.00625 0.00679 -0.00771 95 9 H 1S -0.06422 -0.02844 -0.01783 -0.12341 0.09363 96 2S -0.04913 -0.02570 -0.01492 -0.10580 0.09895 97 10 H 1S -0.04362 0.00232 -0.02985 0.00159 -0.04567 98 2S -0.04058 0.00044 -0.02302 0.00112 -0.04346 99 11 H 1S -0.01687 -0.11113 0.00897 0.08017 0.00834 100 2S -0.00888 -0.09536 0.00356 0.07020 -0.00319 101 12 H 1S -0.06781 -0.05925 0.03087 -0.12167 -0.02905 102 2S -0.05555 -0.04936 0.02565 -0.11307 -0.00575 103 13 Cl 1S -0.00469 0.00579 0.00055 -0.00039 -0.00014 104 2S 0.02259 -0.02769 0.00057 0.00168 0.00094 105 2PX 0.07953 -0.11031 0.03647 0.00709 0.01264 106 2PY -0.03241 0.00809 -0.05652 -0.02107 -0.01984 107 2PZ 0.05063 0.00987 -0.00430 0.00602 -0.20445 108 3S -0.04414 0.05537 0.01269 -0.00420 -0.00076 109 3PX -0.20260 0.28227 -0.09442 -0.01839 -0.03274 110 3PY 0.08125 -0.02135 0.14526 0.05339 0.05059 111 3PZ -0.12645 -0.02457 0.01055 -0.01650 0.52128 112 4S -0.05527 0.05403 -0.03592 -0.00046 -0.00436 113 4PX -0.07284 0.11508 -0.02650 -0.00935 -0.01395 114 4PY 0.04018 -0.00548 0.05150 0.02996 0.02716 115 4PZ -0.06555 -0.01374 0.00811 -0.00028 0.27625 116 5XX 0.01553 -0.01926 0.00881 0.00072 0.00194 117 5YY -0.00304 0.00297 -0.00216 0.00067 0.00040 118 5ZZ -0.00395 0.00580 0.00070 -0.00087 -0.00118 119 5XY -0.00665 0.00341 -0.01469 -0.00187 -0.00135 120 5XZ 0.01058 0.00161 -0.00011 0.00149 -0.01775 121 5YZ -0.00254 -0.00067 0.00009 0.00239 0.00355 122 14 O 1S 0.01349 -0.01107 -0.05567 0.00382 0.00484 123 2S -0.03047 0.02323 0.11829 -0.00872 -0.00876 124 2PX -0.01057 -0.07704 -0.20018 0.02604 0.01835 125 2PY -0.14420 -0.00138 0.38269 0.01296 -0.00732 126 2PZ -0.19541 -0.06275 0.00676 0.40681 -0.08505 127 3S -0.04112 0.05603 0.22491 -0.01989 -0.03012 128 3PX -0.00971 -0.04619 -0.11370 0.01636 0.01335 129 3PY -0.09715 -0.00096 0.26098 0.00963 -0.00189 130 3PZ -0.13430 -0.04339 0.00392 0.29047 -0.05747 131 4XX -0.00361 -0.00772 -0.00973 0.00194 0.00275 132 4YY 0.00795 0.00185 -0.01889 -0.00123 0.00040 133 4ZZ -0.00216 -0.00041 0.00325 0.00057 0.00088 134 4XY -0.00293 0.00120 0.01328 -0.00094 -0.00072 135 4XZ -0.00146 -0.00053 0.00046 0.00623 0.00021 136 4YZ 0.01145 0.00363 -0.00047 -0.01973 0.00261 137 15 H 1S 0.01117 -0.04143 -0.13385 0.00978 0.01279 138 2S 0.00098 -0.02701 -0.07226 0.01020 0.00958 139 16 H 1S 0.03358 0.06427 0.01871 0.13258 0.08605 140 2S 0.02728 0.05717 0.02192 0.10079 0.09332 141 17 H 1S 0.00223 0.12811 -0.04119 -0.06222 -0.05877 142 2S -0.01179 0.11287 -0.00797 -0.03996 -0.05569 31 32 33 34 35 O O O O O Eigenvalues -- -0.34190 -0.32642 -0.32352 -0.31180 -0.21803 1 1 C 1S 0.01558 -0.01083 0.00065 -0.00956 0.00249 2 2S -0.03749 0.02634 -0.00313 0.01966 -0.00136 3 2PX 0.18983 0.08801 -0.07614 -0.07542 0.00011 4 2PY 0.19331 -0.11995 0.09772 -0.09300 0.01031 5 2PZ 0.04867 0.09410 0.10527 -0.00602 -0.06538 6 3S -0.02841 0.05414 -0.00671 0.04378 -0.05401 7 3PX 0.10731 0.02976 -0.03491 -0.02596 -0.00995 8 3PY 0.08248 -0.04831 0.06032 -0.04399 0.05387 9 3PZ 0.02094 0.04993 0.05019 0.00028 -0.00870 10 4XX 0.00467 0.01290 -0.00888 -0.00324 -0.00023 11 4YY 0.00153 -0.00490 0.01323 0.00037 -0.00397 12 4ZZ -0.00270 -0.01244 -0.00222 0.00027 0.00441 13 4XY -0.00447 0.00489 -0.00150 0.00349 -0.00051 14 4XZ 0.00034 -0.00213 0.00073 -0.00035 0.01272 15 4YZ 0.01100 0.00389 0.01012 -0.00482 -0.00847 16 2 C 1S -0.00634 -0.00556 0.00390 0.02404 -0.00065 17 2S 0.01791 0.01479 -0.00863 -0.05570 -0.00125 18 2PX -0.11452 -0.13535 0.10406 0.01624 0.00310 19 2PY 0.03141 0.10861 -0.08537 0.04693 0.01177 20 2PZ -0.01070 -0.01117 -0.01291 -0.00241 0.30732 21 3S -0.04919 0.01700 -0.02428 -0.10099 0.03137 22 3PX -0.02617 -0.05808 0.03543 0.01255 -0.02192 23 3PY 0.05189 0.00873 -0.01924 0.01066 -0.00912 24 3PZ -0.00920 -0.01161 -0.01393 -0.00077 0.19057 25 4XX 0.00175 0.00766 -0.00495 -0.00204 -0.00052 26 4YY -0.00457 -0.00665 0.00436 0.00715 -0.00164 27 4ZZ 0.00153 -0.00152 0.00043 0.00028 0.00186 28 4XY -0.01340 0.00377 -0.00423 0.00716 -0.00014 29 4XZ -0.00202 -0.00426 -0.00608 -0.00024 0.00121 30 4YZ 0.00101 -0.00269 -0.00461 -0.00125 -0.02924 31 3 C 1S 0.01704 0.00976 -0.00608 -0.01949 0.00030 32 2S -0.03942 -0.01976 0.01341 0.04477 0.00194 33 2PX 0.06720 0.02894 -0.01474 -0.08081 -0.00888 34 2PY 0.03369 -0.11475 0.09839 -0.12088 0.01558 35 2PZ -0.01412 0.01807 0.01454 0.00505 0.39287 36 3S -0.02315 -0.02968 0.01618 0.04937 -0.03374 37 3PX 0.01760 0.01094 -0.01158 -0.02970 0.01690 38 3PY 0.07848 -0.04351 0.04276 -0.01282 0.01768 39 3PZ -0.01389 0.01738 0.01711 0.00429 0.31120 40 4XX 0.00938 0.01376 -0.00893 -0.00646 0.00011 41 4YY -0.00529 -0.00714 0.00619 0.00118 0.00110 42 4ZZ 0.00108 -0.00070 -0.00067 -0.00049 -0.00131 43 4XY 0.00566 0.00348 -0.00188 0.01590 -0.00036 44 4XZ -0.00155 0.00592 0.00787 -0.00071 -0.00766 45 4YZ -0.00107 0.00165 0.00221 0.00087 0.01811 46 4 C 1S -0.01801 -0.01712 0.00438 -0.00479 -0.00230 47 2S 0.03267 0.04081 -0.01171 0.00767 0.00118 48 2PX -0.04783 -0.15041 0.09008 0.21454 -0.00744 49 2PY -0.03872 0.12068 -0.10580 0.06411 0.00265 50 2PZ 0.04615 -0.09849 -0.13124 -0.01751 -0.08793 51 3S 0.10073 0.06833 -0.01189 0.05775 0.05199 52 3PX -0.01804 -0.08146 0.05552 0.09534 -0.01708 53 3PY -0.00182 0.04292 -0.05774 0.04313 0.03245 54 3PZ 0.01671 -0.05392 -0.06446 -0.01321 -0.04162 55 4XX -0.00492 0.00909 -0.00036 -0.00416 0.00283 56 4YY -0.00245 -0.00382 0.00629 0.00602 0.00269 57 4ZZ 0.00533 -0.01107 -0.00313 -0.00182 -0.00573 58 4XY -0.00763 0.00451 -0.00926 0.00814 -0.00267 59 4XZ 0.00170 0.00095 -0.00945 -0.00410 0.00446 60 4YZ -0.00421 0.00244 0.01028 0.00409 0.01908 61 5 C 1S -0.00360 -0.00188 -0.01229 0.01130 -0.00266 62 2S 0.01109 0.00565 0.02812 -0.02320 0.01773 63 2PX 0.07921 0.12828 -0.10905 -0.18555 0.03318 64 2PY 0.22551 -0.15240 0.17516 -0.06574 -0.00527 65 2PZ -0.04759 0.14456 0.18421 -0.00347 0.00555 66 3S 0.00574 0.00721 0.04765 -0.06240 -0.05108 67 3PX 0.02399 0.05545 -0.05164 -0.10016 -0.01036 68 3PY 0.11048 -0.06684 0.08206 -0.03716 -0.05720 69 3PZ -0.02156 0.06013 0.08622 -0.00860 -0.02150 70 4XX -0.00019 0.01368 -0.00184 -0.00280 0.00220 71 4YY -0.00977 0.00372 0.00856 0.00782 -0.00064 72 4ZZ 0.00749 -0.01901 -0.01124 -0.00100 -0.00052 73 4XY -0.01552 0.00185 -0.00505 0.01217 -0.00245 74 4XZ 0.00174 0.00054 -0.00611 -0.00364 -0.00122 75 4YZ 0.00387 -0.00357 0.00714 -0.00032 0.00198 76 6 C 1S -0.00125 0.00056 -0.01440 -0.00325 0.00076 77 2S 0.00170 -0.00042 0.03261 0.00777 -0.01583 78 2PX -0.14945 -0.14075 0.11356 0.11779 -0.01830 79 2PY -0.19902 0.14649 -0.18002 0.05295 -0.02754 80 2PZ -0.03582 -0.15231 -0.17007 0.01167 -0.00321 81 3S -0.00182 -0.00273 0.06031 0.02010 0.06786 82 3PX -0.07245 -0.07086 0.05744 0.05821 0.05268 83 3PY -0.08432 0.06581 -0.08807 0.01915 -0.03392 84 3PZ -0.01742 -0.06343 -0.08055 0.00324 -0.02867 85 4XX 0.00766 0.01961 -0.00742 -0.00845 0.00121 86 4YY -0.00703 0.00070 0.01176 0.00515 -0.00241 87 4ZZ 0.00050 -0.02010 -0.00999 0.00178 -0.00094 88 4XY -0.01030 -0.00081 -0.00162 0.00805 -0.00184 89 4XZ 0.00194 0.00234 -0.00178 -0.00102 0.00020 90 4YZ 0.00838 -0.00234 0.00757 -0.00161 -0.00150 91 7 H 1S -0.01207 -0.14081 -0.09102 0.01394 -0.00219 92 2S -0.00883 -0.15521 -0.10455 0.01318 0.01353 93 8 H 1S 0.08715 0.14667 -0.06287 -0.08020 0.01201 94 2S 0.08281 0.14742 -0.06836 -0.08433 0.03971 95 9 H 1S 0.05504 -0.13225 -0.10414 -0.00799 -0.00611 96 2S 0.05184 -0.14775 -0.11719 -0.00617 -0.02780 97 10 H 1S -0.16666 0.06270 -0.00765 0.11108 -0.01100 98 2S -0.16282 0.06351 -0.01307 0.11882 -0.03838 99 11 H 1S 0.00134 -0.04032 0.13832 0.03292 0.06768 100 2S -0.01007 -0.05927 0.13251 0.02191 0.10666 101 12 H 1S 0.05968 -0.09226 -0.06166 -0.02415 -0.09142 102 2S 0.05013 -0.10538 -0.06372 -0.02879 -0.12951 103 13 Cl 1S -0.00098 0.00014 -0.00019 -0.00120 -0.00007 104 2S 0.00509 0.00037 0.00002 0.00363 0.00028 105 2PX 0.02163 0.04797 -0.02674 -0.07950 -0.00317 106 2PY -0.14836 -0.05024 0.02773 -0.21522 0.00332 107 2PZ 0.03202 -0.07568 -0.12256 -0.00234 0.10699 108 3S -0.00905 0.00326 -0.00355 -0.01636 -0.00067 109 3PX -0.05703 -0.12491 0.06979 0.20631 0.00873 110 3PY 0.37931 0.12818 -0.07042 0.55271 -0.00861 111 3PZ -0.08167 0.19404 0.31458 0.00620 -0.27879 112 4S -0.00781 -0.00768 0.00911 0.01213 -0.00602 113 4PX -0.02567 -0.05863 0.02862 0.10142 0.00846 114 4PY 0.19439 0.07780 -0.04626 0.30880 -0.00861 115 4PZ -0.04349 0.10309 0.16785 0.00159 -0.20115 116 5XX 0.00229 0.00720 -0.00445 -0.00710 0.00078 117 5YY 0.00337 -0.00149 0.00138 0.00398 0.00050 118 5ZZ -0.00159 -0.00171 0.00011 -0.00050 -0.00153 119 5XY -0.00998 -0.00054 -0.00084 -0.00015 -0.00107 120 5XZ 0.00251 -0.00400 -0.00609 -0.00047 -0.02639 121 5YZ -0.00146 0.00105 0.00220 0.00003 0.00553 122 14 O 1S 0.01433 0.01188 -0.00840 -0.00590 0.00016 123 2S -0.03353 -0.02706 0.01486 0.01491 -0.00116 124 2PX 0.03574 0.03588 -0.02993 -0.09724 -0.00756 125 2PY 0.07681 -0.07775 0.05008 0.00554 -0.01040 126 2PZ -0.04145 -0.10063 -0.16098 -0.00537 -0.29353 127 3S -0.08464 -0.04447 0.04620 0.01904 0.00624 128 3PX 0.01303 0.01684 -0.02003 -0.07522 -0.00697 129 3PY 0.05243 -0.06282 0.03533 0.00234 -0.01133 130 3PZ -0.02881 -0.07161 -0.11726 -0.00381 -0.25156 131 4XX 0.00701 0.00420 -0.00449 -0.00560 -0.00060 132 4YY -0.00426 0.00085 -0.00108 -0.00012 -0.00008 133 4ZZ 0.00115 -0.00152 -0.00093 0.00166 0.00025 134 4XY -0.00003 -0.00124 0.00113 0.00240 -0.00007 135 4XZ -0.00101 -0.00180 -0.00266 0.00035 -0.00934 136 4YZ 0.00218 0.00423 0.00676 0.00016 0.00365 137 15 H 1S 0.03267 0.03800 -0.02698 -0.02468 0.00167 138 2S 0.06170 0.03477 -0.02323 0.01777 0.00400 139 16 H 1S -0.04522 -0.10267 -0.03954 0.00956 0.07000 140 2S -0.03584 -0.11547 -0.04270 0.01020 0.11032 141 17 H 1S 0.08953 -0.02981 0.11848 -0.03705 -0.04784 142 2S 0.09178 -0.04978 0.11422 -0.03917 -0.10016 36 37 38 39 40 V V V V V Eigenvalues -- 0.02741 0.03188 0.09497 0.10066 0.12702 1 1 C 1S -0.02717 0.00772 0.03258 -0.04874 -0.04272 2 2S 0.05366 -0.01416 -0.04203 0.06624 0.02640 3 2PX 0.08948 -0.01830 -0.05243 -0.05873 -0.04176 4 2PY -0.00690 -0.01128 0.02051 0.11108 0.04117 5 2PZ 0.00485 0.03078 -0.00159 -0.01832 -0.18338 6 3S 0.23321 -0.10622 -0.39531 0.74694 0.92867 7 3PX 0.15711 -0.06499 0.05524 -0.05768 -0.00574 8 3PY 0.05985 -0.04118 0.13466 0.41683 0.03034 9 3PZ 0.03479 0.20756 -0.00879 -0.08659 -0.46610 10 4XX 0.00119 -0.00100 0.00750 0.00261 -0.00105 11 4YY -0.00669 -0.00473 -0.00039 -0.00870 0.00243 12 4ZZ 0.00003 0.00677 -0.00058 -0.00446 -0.01024 13 4XY 0.01222 -0.00227 0.01181 0.00009 0.00520 14 4XZ 0.00488 0.02842 -0.00086 0.00111 0.00055 15 4YZ -0.00413 -0.00893 -0.00491 -0.00888 0.00937 16 2 C 1S 0.00403 -0.00029 -0.02952 -0.01478 0.01039 17 2S -0.01137 -0.00898 0.04313 0.08580 0.00363 18 2PX 0.04816 -0.00668 0.06157 -0.00356 -0.00409 19 2PY 0.11813 0.00429 0.09405 -0.05369 0.01598 20 2PZ 0.09818 0.46450 0.01285 0.07769 0.03802 21 3S 0.02179 0.04268 0.24697 -0.09146 -0.27353 22 3PX 0.07029 -0.02414 0.12477 -0.03407 0.12978 23 3PY 0.04856 0.04786 0.20696 -0.17532 -0.00759 24 3PZ 0.10486 0.51355 0.01508 0.10969 0.11424 25 4XX 0.01210 -0.00281 -0.01050 0.00118 -0.00060 26 4YY -0.01324 0.00184 0.00098 0.00337 0.00525 27 4ZZ 0.00193 -0.00013 0.00546 -0.00102 -0.00187 28 4XY -0.02723 0.00534 -0.01525 -0.00530 -0.00309 29 4XZ -0.00174 -0.01399 0.00028 -0.00122 0.00984 30 4YZ 0.00258 0.01121 0.00038 0.00097 0.00045 31 3 C 1S -0.09378 0.01771 0.02382 0.02723 -0.00884 32 2S 0.16196 -0.03914 -0.04515 0.00629 0.00401 33 2PX 0.42154 -0.06807 -0.04799 -0.13249 -0.01487 34 2PY -0.07359 -0.00306 0.02497 0.04378 0.01180 35 2PZ -0.07382 -0.39082 -0.01620 -0.07197 0.01105 36 3S 0.85209 -0.12952 -0.23283 -0.53408 0.19260 37 3PX 0.72554 -0.11530 -0.23992 -0.12825 -0.13363 38 3PY -0.11646 -0.00075 0.04203 0.15343 -0.05921 39 3PZ -0.08427 -0.50233 -0.03509 -0.11359 0.09818 40 4XX -0.01324 0.00118 -0.01610 0.00306 -0.00092 41 4YY 0.00042 -0.00066 0.00777 0.01519 -0.00417 42 4ZZ -0.00312 -0.00017 0.00422 -0.00235 0.00250 43 4XY 0.00696 -0.00114 0.00915 -0.00128 0.00325 44 4XZ -0.00273 -0.01312 -0.00167 -0.00194 0.00955 45 4YZ 0.00468 0.02410 0.00003 0.00210 0.00741 46 4 C 1S -0.00293 0.00216 -0.00175 -0.06007 0.04318 47 2S -0.00418 -0.00503 0.02437 0.08414 -0.02895 48 2PX -0.01331 -0.01318 0.02683 0.05845 -0.00284 49 2PY -0.06921 0.02405 0.05275 -0.06121 0.05402 50 2PZ -0.00651 -0.02252 0.01029 0.02274 -0.19031 51 3S 0.13224 -0.03993 -0.12872 0.91473 -0.90359 52 3PX 0.00880 -0.07456 0.19436 0.27888 0.01362 53 3PY -0.05801 0.05250 0.02639 -0.18974 0.01021 54 3PZ -0.03425 -0.13325 0.05315 0.10106 -0.49137 55 4XX 0.01310 -0.00441 0.00438 -0.00480 -0.00377 56 4YY -0.01422 -0.00065 -0.00322 -0.00223 0.00407 57 4ZZ -0.00187 0.00634 0.00129 -0.00489 0.00978 58 4XY 0.01071 -0.00008 -0.00264 0.00145 0.00266 59 4XZ 0.00110 -0.01324 0.00064 0.00431 0.00698 60 4YZ -0.00614 -0.02222 -0.00098 -0.00673 -0.00867 61 5 C 1S -0.02240 0.02222 -0.01852 -0.06110 -0.00382 62 2S 0.04584 -0.02538 0.02164 0.07622 -0.01829 63 2PX 0.06020 -0.02997 0.00370 -0.10847 0.05995 64 2PY -0.03090 0.02000 -0.00509 -0.06850 0.07891 65 2PZ 0.00649 0.00438 -0.00119 -0.09424 -0.16927 66 3S 0.16705 -0.33687 0.34863 0.99091 0.19110 67 3PX 0.05786 -0.06936 0.03916 -0.22504 0.35435 68 3PY -0.09649 0.04435 -0.07321 -0.19455 0.26706 69 3PZ 0.01298 0.09091 0.02705 -0.29525 -0.31271 70 4XX -0.00453 0.00408 0.00130 -0.00000 0.00276 71 4YY 0.00005 -0.00186 -0.00036 -0.01028 0.00599 72 4ZZ 0.00091 0.00319 -0.00231 -0.00417 -0.01134 73 4XY -0.00898 0.00227 0.00234 -0.00514 -0.00054 74 4XZ -0.00055 -0.00089 0.00194 -0.00078 -0.01113 75 4YZ -0.00061 -0.00325 0.00048 0.00378 -0.00484 76 6 C 1S -0.02094 0.02211 -0.02480 -0.05674 0.00237 77 2S 0.03669 -0.03519 0.03340 0.06908 0.02041 78 2PX 0.00620 -0.00807 0.01714 -0.12100 -0.10141 79 2PY 0.00598 -0.02966 0.07903 0.00350 0.01331 80 2PZ -0.00837 -0.00172 -0.00583 0.10350 -0.15751 81 3S 0.23808 -0.30039 0.37080 0.95050 -0.15190 82 3PX -0.03277 0.03861 0.02095 -0.26490 -0.45455 83 3PY 0.01981 -0.08646 0.22465 0.05842 -0.04412 84 3PZ -0.04143 -0.10938 -0.03692 0.30923 -0.28912 85 4XX -0.00214 0.00195 -0.00546 -0.01226 -0.00391 86 4YY 0.00033 -0.00064 0.00200 0.00267 -0.00538 87 4ZZ -0.00034 0.00190 -0.00048 -0.00411 0.01211 88 4XY 0.00148 0.00203 -0.00335 0.00429 0.00163 89 4XZ -0.00058 0.00323 0.00076 -0.00097 -0.01095 90 4YZ -0.00026 -0.00152 0.00057 0.00344 -0.00370 91 7 H 1S -0.00008 0.00476 0.00037 0.00637 0.05552 92 2S -0.05441 0.17108 -0.07091 -0.62693 0.68904 93 8 H 1S -0.00028 0.00525 -0.01679 -0.04023 -0.03652 94 2S -0.11516 0.13420 -0.18211 -0.71713 -0.59907 95 9 H 1S 0.00560 0.00797 -0.00676 0.00560 -0.05503 96 2S -0.04073 0.17205 -0.09679 -0.64590 -0.71854 97 10 H 1S -0.03151 0.00556 0.01241 -0.03002 0.03650 98 2S -0.18103 0.10288 -0.10555 -0.71176 0.59109 99 11 H 1S -0.05766 -0.05079 -0.01143 -0.03790 -0.02997 100 2S -0.25598 -0.10861 0.02478 -0.61538 -0.13131 101 12 H 1S 0.00721 0.08098 -0.00423 0.01869 0.05749 102 2S -0.02925 0.33898 -0.01203 -0.48384 1.02867 103 13 Cl 1S -0.02290 0.00457 -0.01179 0.01028 -0.00208 104 2S 0.11001 -0.02175 0.02804 -0.04031 0.00406 105 2PX -0.15157 0.02924 0.02133 0.03394 -0.00309 106 2PY 0.02946 -0.00505 0.05673 -0.00684 0.00066 107 2PZ -0.01256 -0.04332 -0.00559 -0.00124 0.01525 108 3S -0.23281 0.04730 -0.19697 0.12953 -0.03662 109 3PX 0.40096 -0.07601 -0.06163 -0.08900 0.00987 110 3PY -0.07896 0.01364 -0.15982 0.01514 0.00043 111 3PZ 0.03346 0.11837 0.01591 0.00227 -0.04798 112 4S -0.62873 0.11204 0.28186 0.13422 0.06559 113 4PX 0.84201 -0.16158 -0.16095 -0.25510 -0.02417 114 4PY -0.13555 0.02430 -0.09602 0.05013 -0.00555 115 4PZ 0.05220 0.12283 0.00837 0.01578 -0.00472 116 5XX 0.11635 -0.02526 -0.06432 -0.03186 -0.00555 117 5YY -0.04243 0.00654 0.05221 0.01512 -0.00179 118 5ZZ -0.04445 0.01234 -0.01657 0.01955 -0.00067 119 5XY -0.02917 0.00540 0.00214 0.00994 -0.00315 120 5XZ 0.01623 0.05286 0.00134 0.00717 -0.01178 121 5YZ -0.00251 -0.00298 -0.00604 -0.00253 0.00167 122 14 O 1S 0.01840 -0.00362 0.09324 -0.01397 0.00007 123 2S -0.03968 0.01236 -0.14890 0.00698 0.00471 124 2PX 0.05009 -0.01372 -0.24105 0.03263 -0.01647 125 2PY 0.08110 -0.01958 0.13708 0.01261 -0.00789 126 2PZ -0.04261 -0.19547 0.00302 -0.02018 -0.03924 127 3S -0.15503 0.01028 -1.10587 0.24631 -0.00764 128 3PX 0.03837 -0.00102 -0.39201 0.03156 -0.03630 129 3PY 0.09406 -0.01685 0.26275 -0.05121 -0.01352 130 3PZ -0.04793 -0.21933 -0.00082 -0.02926 -0.03262 131 4XX 0.00741 -0.00127 0.02924 -0.00625 0.00502 132 4YY 0.00156 0.00001 0.02166 -0.00532 0.00147 133 4ZZ 0.00218 0.00272 0.03602 -0.01118 0.00002 134 4XY 0.00378 -0.00135 0.01193 0.00299 0.00123 135 4XZ -0.00360 -0.01673 -0.00013 -0.00141 -0.00228 136 4YZ -0.00203 -0.00746 -0.00037 -0.00264 -0.00144 137 15 H 1S 0.01027 -0.00326 0.16488 -0.02318 0.01070 138 2S 0.07941 -0.02442 1.34628 -0.18215 0.04048 139 16 H 1S 0.00822 0.09444 -0.00464 0.02227 -0.05307 140 2S -0.02352 0.42475 0.11606 -0.46008 -0.99927 141 17 H 1S -0.04595 -0.06147 -0.04005 -0.04925 0.02333 142 2S -0.22726 -0.20129 -0.01709 -0.69346 0.06818 41 42 43 44 45 V V V V V Eigenvalues -- 0.13288 0.16672 0.17021 0.17140 0.19137 1 1 C 1S -0.06810 -0.00968 0.07682 0.04455 -0.00022 2 2S 0.08810 0.01804 -0.09743 -0.02905 -0.00187 3 2PX -0.04612 -0.10326 0.04868 0.01603 -0.03053 4 2PY 0.16349 -0.06033 -0.10011 -0.01625 0.06869 5 2PZ 0.05055 -0.11435 0.00657 0.03811 0.29621 6 3S 1.11333 0.01911 -1.18486 -0.93595 0.00842 7 3PX -0.11204 -0.21548 0.42316 -0.09443 0.02569 8 3PY 0.61446 -0.27277 -0.34079 0.09505 -0.02632 9 3PZ 0.08313 -0.23414 -0.04559 0.14891 1.02850 10 4XX -0.00213 0.01119 0.00456 0.00827 0.01050 11 4YY -0.00340 -0.01233 0.00853 -0.00486 -0.01500 12 4ZZ -0.00893 -0.00355 0.00405 0.00583 0.00380 13 4XY 0.00364 0.00082 0.00025 -0.00708 0.00820 14 4XZ -0.00207 0.00489 -0.00243 -0.00073 -0.00816 15 4YZ -0.00609 0.01250 0.00334 -0.00746 0.00321 16 2 C 1S 0.01831 -0.01269 0.00611 -0.01519 -0.03681 17 2S -0.01309 0.02155 -0.03390 -0.00347 0.05187 18 2PX -0.00333 -0.09210 -0.06272 -0.07815 0.04206 19 2PY 0.03928 0.01478 -0.02960 0.00289 0.07714 20 2PZ -0.00284 0.02576 0.05831 -0.03688 -0.13694 21 3S -0.22743 0.25788 -0.01570 0.39043 0.27991 22 3PX -0.02191 -0.17197 0.14157 -0.22638 0.14227 23 3PY -0.13479 -0.00877 0.01753 0.00006 0.32917 24 3PZ -0.02467 0.12616 0.01017 -0.02894 -0.42295 25 4XX 0.00208 -0.00837 -0.01089 -0.00272 -0.00658 26 4YY 0.00844 0.00602 0.00555 -0.00220 -0.01564 27 4ZZ -0.00386 -0.00065 0.00251 0.00056 0.00940 28 4XY -0.00991 0.00325 0.01373 0.00344 -0.01234 29 4XZ -0.00210 0.00140 0.00401 -0.00439 -0.00286 30 4YZ -0.00298 0.00190 0.00030 0.00021 -0.00187 31 3 C 1S -0.01877 -0.02288 -0.02678 -0.00822 0.02588 32 2S 0.02779 0.04159 0.02370 0.00047 -0.06838 33 2PX -0.02482 -0.04079 -0.04944 0.01012 0.01117 34 2PY 0.02177 -0.06553 -0.07928 -0.04557 0.02329 35 2PZ 0.00289 -0.02792 0.03731 -0.03592 0.11331 36 3S 0.07773 0.22690 0.50289 -0.03111 -0.20733 37 3PX 0.03689 0.06571 -0.35440 -0.03058 -0.01745 38 3PY -0.00038 -0.23270 -0.42244 -0.07070 0.23755 39 3PZ -0.03934 -0.11896 0.04366 0.00298 0.36157 40 4XX -0.00386 0.00072 0.00105 -0.01044 -0.01242 41 4YY -0.01257 -0.00905 -0.00633 -0.00841 0.00511 42 4ZZ 0.00545 0.00092 0.00069 0.00703 0.00210 43 4XY 0.00437 -0.00762 -0.00965 -0.01135 0.01010 44 4XZ -0.00517 -0.00602 0.00627 -0.00367 0.01027 45 4YZ 0.00039 0.00051 0.00424 -0.00208 -0.00309 46 4 C 1S 0.06987 -0.00657 0.05063 0.09857 -0.03285 47 2S -0.09455 0.00804 -0.03171 -0.11785 0.06186 48 2PX -0.07918 -0.12749 -0.01468 -0.00107 -0.00494 49 2PY 0.15200 -0.03174 -0.04605 0.08390 0.06663 50 2PZ 0.06413 0.11822 -0.04554 -0.01922 -0.21857 51 3S -1.09378 0.01439 -1.13006 -1.62651 0.36429 52 3PX -0.26501 -0.42140 -0.03728 0.27161 0.03829 53 3PY 0.54325 0.11440 -0.39048 0.40878 0.20581 54 3PZ 0.13174 0.27738 -0.19347 -0.00222 -0.76050 55 4XX 0.00153 -0.00072 -0.00105 0.01670 -0.00021 56 4YY 0.00679 -0.00033 0.00533 0.00058 -0.00868 57 4ZZ 0.00852 -0.00270 0.00417 0.00400 0.00511 58 4XY 0.00126 0.01412 0.01073 0.00030 0.00031 59 4XZ -0.00525 -0.01170 0.00605 0.00263 -0.00070 60 4YZ 0.00349 0.00699 -0.00661 0.00291 0.00518 61 5 C 1S 0.04305 0.01307 0.02555 -0.12284 0.01021 62 2S -0.02722 -0.01855 -0.04329 0.13480 0.00587 63 2PX 0.02969 -0.15119 0.04953 -0.06324 -0.06631 64 2PY 0.00886 -0.13265 -0.06754 -0.11209 0.05143 65 2PZ 0.09282 0.15054 0.02801 -0.02952 0.08761 66 3S -0.91206 -0.20322 -0.29683 2.12911 -0.31799 67 3PX 0.18271 -0.38694 0.49410 -0.11290 -0.23764 68 3PY -0.29428 -0.47536 -0.16810 -0.48386 0.16867 69 3PZ 0.14708 0.56974 0.11852 -0.02138 0.54866 70 4XX -0.00042 -0.00196 -0.00320 -0.01122 0.01624 71 4YY -0.00696 -0.00172 0.01177 -0.00708 -0.00809 72 4ZZ 0.01732 0.00461 -0.00342 -0.00621 -0.00465 73 4XY 0.00360 -0.01487 -0.00628 0.00416 -0.00808 74 4XZ -0.00030 0.00637 -0.01173 -0.00020 -0.00645 75 4YZ 0.00633 -0.00885 0.00275 0.00258 -0.00815 76 6 C 1S -0.04410 0.02109 -0.11470 0.02207 0.01451 77 2S 0.02849 -0.03151 0.12803 -0.03188 0.00674 78 2PX -0.02649 -0.18759 -0.14964 0.00889 -0.13176 79 2PY -0.01071 -0.00553 -0.02808 0.05216 0.07891 80 2PZ 0.09318 -0.17572 0.05670 -0.00718 -0.09462 81 3S 0.96792 -0.29731 1.93364 -0.28366 -0.46764 82 3PX 0.04835 -0.52436 -0.52249 0.22553 -0.52951 83 3PY -0.30772 0.08677 0.07348 0.39906 0.17498 84 3PZ 0.12922 -0.66160 0.13023 -0.04935 -0.52054 85 4XX 0.00102 -0.01349 -0.00498 0.00325 -0.01130 86 4YY 0.00712 0.01054 -0.01339 0.00766 0.01519 87 4ZZ -0.01695 0.00609 -0.00705 -0.00562 -0.00145 88 4XY -0.00408 0.00136 0.00065 -0.00788 0.00564 89 4XZ 0.00310 0.00319 -0.00348 0.00447 0.01044 90 4YZ -0.00542 -0.01033 -0.00079 0.00869 0.00790 91 7 H 1S -0.05695 0.05344 -0.03825 -0.02058 -0.00023 92 2S -0.67294 0.99563 -0.91490 0.17620 0.66898 93 8 H 1S 0.02391 -0.06673 -0.02452 0.03590 -0.05725 94 2S -0.17176 -0.84968 -1.24424 0.26660 -0.71064 95 9 H 1S 0.05896 0.04384 -0.00661 -0.03489 -0.01103 96 2S 0.68242 0.80714 0.32643 -0.83481 0.51082 97 10 H 1S -0.02660 -0.07315 0.01641 -0.02650 -0.00132 98 2S 0.13053 -0.96249 0.16460 -1.26748 -0.04445 99 11 H 1S 0.03895 0.03087 -0.05135 0.02886 0.00712 100 2S 1.12046 0.48560 -0.10781 0.82747 -0.55530 101 12 H 1S 0.01367 -0.04195 0.03770 0.01861 0.00368 102 2S 0.50177 -0.44715 0.43302 0.84075 0.72293 103 13 Cl 1S -0.00458 0.00050 0.00038 -0.00633 0.00462 104 2S 0.01023 0.00251 -0.00168 0.01125 -0.01648 105 2PX -0.00709 0.00532 -0.00329 -0.01879 -0.00046 106 2PY -0.00917 0.00462 -0.00783 -0.03705 -0.00014 107 2PZ -0.00930 -0.01482 0.00924 -0.00123 0.01780 108 3S -0.07704 0.01783 0.00376 -0.11506 0.06388 109 3PX 0.02470 -0.01865 0.00660 0.06020 0.01164 110 3PY 0.03215 -0.01757 0.01946 0.11466 0.00302 111 3PZ 0.02864 0.04678 -0.02973 0.00279 -0.05185 112 4S 0.04898 -0.10842 0.06671 0.14702 0.03168 113 4PX 0.01235 0.09264 -0.02890 -0.02762 -0.12018 114 4PY -0.03254 0.03139 0.09349 0.02146 -0.03211 115 4PZ 0.00548 0.01004 0.00096 0.00358 -0.06456 116 5XX -0.01026 0.01127 0.01206 -0.00150 -0.01624 117 5YY -0.00398 -0.00546 -0.01350 -0.01842 0.00606 118 5ZZ -0.00290 0.00151 0.00322 -0.00615 0.01187 119 5XY -0.00369 0.00964 0.02133 0.02684 -0.01658 120 5XZ 0.00701 0.01466 -0.00829 0.00435 -0.03547 121 5YZ 0.00325 0.00366 0.00171 0.00224 -0.00044 122 14 O 1S -0.00517 0.00120 -0.00503 -0.00850 0.01651 123 2S 0.00916 0.00919 0.01273 0.01732 -0.02245 124 2PX -0.01633 -0.02852 0.01858 0.04690 0.09537 125 2PY 0.00294 -0.02573 -0.07563 -0.02311 0.10126 126 2PZ 0.02093 -0.02898 -0.02039 0.01716 0.07005 127 3S 0.09799 -0.04051 0.01929 0.10069 -0.24427 128 3PX -0.04574 -0.03604 0.01925 0.08907 0.20334 129 3PY -0.04605 -0.02689 -0.03258 -0.03226 0.17288 130 3PZ 0.01857 -0.03045 -0.01124 0.00732 0.08890 131 4XX 0.00425 0.00632 0.00054 -0.00058 0.00527 132 4YY 0.00054 0.00109 -0.00813 -0.00310 0.00571 133 4ZZ -0.00363 0.00433 0.00120 -0.00083 0.00856 134 4XY 0.00399 0.00276 -0.00679 -0.00171 0.00503 135 4XZ 0.00209 -0.00398 -0.00266 0.00189 0.00749 136 4YZ -0.00117 0.00102 -0.00133 0.00160 0.00149 137 15 H 1S 0.00531 0.02107 0.01236 -0.01627 -0.02976 138 2S 0.04004 0.11702 -0.09414 -0.17596 -0.21213 139 16 H 1S -0.01771 -0.04151 0.02043 0.03881 0.00844 140 2S -0.52599 -0.45637 0.70231 0.47365 1.05861 141 17 H 1S -0.03899 0.02265 0.05502 -0.03527 -0.03838 142 2S -1.09049 0.39886 0.91951 0.08412 -0.91111 46 47 48 49 50 V V V V V Eigenvalues -- 0.19644 0.20015 0.22139 0.24385 0.25602 1 1 C 1S 0.03642 0.00118 0.03539 0.05723 -0.07206 2 2S -0.05198 0.01476 -0.06049 -0.05932 0.04564 3 2PX 0.14108 -0.06145 -0.15970 0.03635 -0.00121 4 2PY 0.10740 0.04774 0.12574 0.25851 -0.10453 5 2PZ 0.05021 0.11333 0.09080 -0.07213 0.19769 6 3S -0.58302 -0.16682 -0.44250 -0.98285 1.70028 7 3PX 0.70213 -0.24547 -0.82430 0.16194 0.33204 8 3PY 0.43079 0.53169 0.22539 1.12789 -0.61241 9 3PZ 0.29225 0.35217 0.26031 -0.22194 0.82401 10 4XX -0.00176 -0.00637 0.02063 0.00931 -0.02276 11 4YY 0.00447 0.00900 -0.00972 0.01281 0.00751 12 4ZZ 0.00110 -0.00346 -0.00530 -0.01558 0.00568 13 4XY 0.01643 -0.00662 -0.01276 0.01466 -0.00954 14 4XZ 0.00269 0.00365 -0.00258 0.00434 0.01261 15 4YZ -0.00535 -0.00267 0.00373 -0.00323 0.01714 16 2 C 1S 0.02901 0.04240 -0.05012 -0.05313 0.03635 17 2S -0.05581 -0.08829 0.08262 0.08848 -0.05745 18 2PX 0.04078 -0.14575 -0.23042 0.03484 0.11641 19 2PY 0.06236 -0.06340 0.00059 0.03411 -0.15812 20 2PZ -0.01556 -0.09008 0.03740 0.00471 -0.01994 21 3S -0.54671 -0.03596 1.18198 0.93018 -0.63596 22 3PX 0.21874 -0.46432 -0.70897 0.06784 0.81797 23 3PY 0.12358 -0.46678 -0.28719 -0.06361 -0.23270 24 3PZ 0.00128 -0.15813 -0.00137 0.06800 -0.13050 25 4XX -0.00428 -0.01202 -0.01769 -0.00955 0.00831 26 4YY 0.00645 0.03193 0.01152 0.00084 -0.00688 27 4ZZ 0.00062 -0.00936 0.00072 0.00443 -0.00195 28 4XY -0.00874 0.01444 0.00500 -0.01566 0.01380 29 4XZ -0.00720 -0.00709 0.00011 -0.00031 -0.01092 30 4YZ -0.00015 -0.00418 0.00201 -0.00103 0.00705 31 3 C 1S -0.02221 -0.07566 -0.03059 0.00777 0.01484 32 2S 0.03362 0.13391 0.04856 0.00188 -0.00684 33 2PX -0.02467 -0.12763 0.00927 -0.09685 -0.01008 34 2PY 0.02556 -0.09317 -0.09549 -0.05005 -0.01582 35 2PZ -0.05799 0.02210 0.01705 -0.04580 -0.00519 36 3S 0.40849 0.93687 0.58214 -0.31385 -0.41378 37 3PX -0.02986 -0.07828 0.06236 -0.39959 -0.53187 38 3PY 0.09199 -0.68172 -0.78597 -0.44429 -0.27553 39 3PZ -0.17522 0.19230 -0.05726 -0.04358 -0.07617 40 4XX 0.01267 0.01688 0.01727 -0.02404 -0.01832 41 4YY -0.01120 -0.02756 -0.00954 0.01719 0.02122 42 4ZZ -0.00177 0.00250 -0.00187 0.00237 -0.00009 43 4XY 0.01437 -0.01706 -0.02638 -0.01043 -0.00589 44 4XZ -0.01236 0.00222 0.00296 -0.00384 -0.00251 45 4YZ -0.00442 -0.00174 -0.00138 -0.00157 -0.01299 46 4 C 1S -0.02246 0.02128 0.05038 0.03423 0.03487 47 2S 0.03123 -0.05155 -0.04172 -0.03283 -0.00141 48 2PX -0.15186 -0.14591 -0.01343 0.20198 0.11760 49 2PY 0.09170 -0.22385 -0.15089 -0.11399 -0.01686 50 2PZ 0.17945 -0.15394 0.13693 -0.00097 0.14877 51 3S 0.37826 -0.17260 -1.01693 -0.71742 -1.06129 52 3PX -0.73972 -0.82357 0.00518 0.54731 0.74711 53 3PY 0.21333 -0.60523 -0.85686 -0.48638 -0.32877 54 3PZ 0.72820 -0.42185 0.49659 0.06555 0.65686 55 4XX -0.01481 -0.01588 0.00446 0.01841 0.01995 56 4YY 0.01269 0.02056 0.01141 -0.00253 -0.01131 57 4ZZ 0.00167 -0.00264 -0.01094 -0.01010 -0.00438 58 4XY 0.00184 0.01757 -0.00731 0.00329 0.00468 59 4XZ 0.00042 0.00227 -0.00028 0.00116 0.01947 60 4YZ 0.00374 0.00561 -0.00800 0.00180 -0.00232 61 5 C 1S 0.03464 0.03924 -0.05558 0.00682 -0.01467 62 2S -0.01385 -0.03244 0.04379 0.01488 0.00137 63 2PX -0.06231 -0.10724 0.10206 0.17421 0.24199 64 2PY 0.08502 -0.08796 0.26070 -0.09785 -0.15857 65 2PZ -0.20828 -0.10912 0.02862 0.09650 -0.08667 66 3S -0.70899 -0.90404 0.96140 -0.25536 0.38256 67 3PX -0.24570 -0.38722 0.65455 0.68432 1.21342 68 3PY 0.03124 -0.37583 1.10558 -0.73534 -0.50647 69 3PZ -0.88441 -0.43217 0.15452 0.35909 -0.25851 70 4XX 0.00546 -0.00282 -0.01064 -0.02412 -0.00650 71 4YY 0.01072 0.00478 -0.00124 0.02525 0.00482 72 4ZZ -0.00952 -0.00238 0.00270 0.00234 0.00118 73 4XY -0.00130 -0.01710 -0.00123 -0.00147 -0.00718 74 4XZ 0.01741 -0.00061 0.00022 0.00279 -0.00977 75 4YZ 0.00114 0.00739 -0.01270 0.00436 0.00306 76 6 C 1S -0.05529 -0.01585 0.04549 -0.06504 0.02090 77 2S 0.03129 -0.00533 -0.03878 0.06507 -0.01734 78 2PX -0.01838 0.10865 -0.10245 0.18125 -0.10742 79 2PY 0.12027 -0.14617 0.06973 0.06518 -0.22407 80 2PZ -0.15445 -0.04479 0.05098 -0.20388 -0.12648 81 3S 1.15649 0.36767 -0.91400 1.20880 -0.35471 82 3PX 0.15657 0.65288 -0.55771 0.85251 -0.72242 83 3PY 0.27461 -0.49847 0.42639 0.38255 -1.08754 84 3PZ -0.57748 -0.33101 0.33679 -0.94474 -0.53110 85 4XX -0.00019 -0.00161 -0.01117 -0.00228 0.01749 86 4YY -0.01820 -0.00146 0.01160 -0.00760 -0.00927 87 4ZZ 0.00777 -0.00079 0.00382 0.00259 -0.00534 88 4XY -0.00099 0.01273 -0.01676 -0.02543 0.01475 89 4XZ 0.00936 0.01136 -0.01002 0.01003 -0.00428 90 4YZ 0.01304 -0.00014 0.00897 -0.00852 -0.01195 91 7 H 1S 0.05095 0.02062 0.00238 0.05389 0.00451 92 2S 0.42269 0.12118 0.07767 0.62310 0.59274 93 8 H 1S -0.00019 0.00941 -0.05710 0.05760 0.04699 94 2S -0.52665 0.52043 -0.33443 0.25561 -0.33477 95 9 H 1S -0.06788 -0.02085 0.02977 0.02071 -0.00618 96 2S -0.87576 -0.21516 -0.23287 0.61360 -0.26440 97 10 H 1S 0.02673 -0.07477 0.02532 0.02371 -0.02023 98 2S 0.51413 -0.32256 0.93226 -0.05933 0.14291 99 11 H 1S 0.04518 -0.01540 0.00680 -0.04888 -0.06891 100 2S 0.93234 -0.54941 0.18882 -0.48032 0.19531 101 12 H 1S -0.01703 0.00418 -0.03781 -0.05547 -0.04769 102 2S -0.72654 0.33290 -0.61209 -0.13953 -0.55675 103 13 Cl 1S 0.00391 0.00212 -0.00201 0.00652 -0.01040 104 2S -0.00676 0.00455 0.01677 -0.02813 0.01155 105 2PX 0.00434 0.01832 0.00586 -0.01554 -0.01311 106 2PY 0.00436 0.03591 -0.01173 -0.02016 -0.01492 107 2PZ -0.02230 0.00714 -0.00552 0.00654 -0.00418 108 3S 0.07227 0.06001 -0.00375 0.07840 -0.21161 109 3PX -0.01483 -0.06731 -0.03649 0.06812 0.04290 110 3PY -0.00853 -0.12392 0.02592 0.05217 0.04886 111 3PZ 0.07138 -0.02146 0.01852 -0.02311 0.01377 112 4S -0.10433 -0.24335 -0.22486 0.20703 0.52111 113 4PX 0.03938 0.22342 0.29442 -0.32171 -0.28041 114 4PY -0.05147 0.12259 0.14111 0.17015 0.06030 115 4PZ 0.00630 -0.02279 0.00513 0.01311 -0.00403 116 5XX 0.00905 0.03884 0.05886 -0.02796 -0.04801 117 5YY -0.00285 -0.01893 -0.02960 0.00181 0.01766 118 5ZZ 0.00859 0.00189 -0.01302 0.02142 -0.01361 119 5XY -0.03288 0.01857 0.05655 0.05765 0.03927 120 5XZ 0.02423 -0.01342 0.00384 0.00148 0.00213 121 5YZ 0.00060 -0.00251 0.00079 -0.00142 -0.00774 122 14 O 1S 0.00306 -0.01888 -0.00917 0.01513 -0.01446 123 2S -0.02029 0.04262 0.02801 -0.05116 0.06446 124 2PX 0.07121 -0.16597 -0.02529 0.15451 -0.10468 125 2PY -0.01068 -0.14580 -0.04442 0.05342 -0.01162 126 2PZ 0.02110 0.05603 0.00835 -0.00137 0.01804 127 3S 0.02140 0.24634 0.12089 -0.07751 -0.01634 128 3PX 0.08641 -0.30475 -0.04488 0.23031 -0.17063 129 3PY 0.00798 -0.25118 -0.11570 0.11784 0.01547 130 3PZ -0.00338 0.06524 0.00742 -0.02027 0.02592 131 4XX 0.00298 0.00517 0.01038 0.00685 -0.00808 132 4YY -0.00807 -0.00748 -0.00478 -0.00828 0.01307 133 4ZZ -0.00600 -0.00366 0.00130 -0.00603 0.01263 134 4XY -0.00553 0.00141 0.01253 0.00092 -0.00472 135 4XZ 0.00124 0.00507 -0.00115 0.00170 -0.00094 136 4YZ 0.00167 0.00257 -0.00163 -0.00055 0.00195 137 15 H 1S 0.00593 0.07339 0.02480 -0.00571 -0.03012 138 2S -0.17444 0.46888 0.16640 -0.32796 0.05673 139 16 H 1S 0.03578 0.00838 -0.00819 -0.06507 0.04347 140 2S 0.57529 0.22629 0.18568 -0.31088 0.61255 141 17 H 1S -0.02498 0.00354 -0.04150 -0.02129 0.07212 142 2S -0.24432 -0.57318 -0.52945 -0.36988 -0.47026 51 52 53 54 55 V V V V V Eigenvalues -- 0.28481 0.33067 0.39426 0.40162 0.43557 1 1 C 1S 0.03398 0.05151 0.01746 0.00779 -0.01791 2 2S -0.00356 0.01170 -0.04656 -0.00710 -0.05144 3 2PX -0.25802 0.03725 -0.07823 -0.06832 -0.09822 4 2PY -0.08223 -0.00074 0.05040 -0.02681 0.08516 5 2PZ -0.00828 0.02215 -0.01298 0.05124 0.03521 6 3S -0.74053 -1.81186 -0.16261 -0.36890 0.53643 7 3PX -1.48857 -0.71427 -0.51243 -0.91219 0.20008 8 3PY -0.22949 1.00154 -0.34529 -0.64343 -0.70612 9 3PZ 0.10476 0.01125 0.02360 0.15608 0.08485 10 4XX 0.01738 0.01296 0.02318 0.01739 -0.01625 11 4YY -0.01090 0.00592 -0.00313 -0.00009 0.00240 12 4ZZ -0.00121 -0.01470 -0.01227 -0.01273 0.00326 13 4XY -0.00985 -0.01163 -0.00366 0.00632 0.02354 14 4XZ 0.00796 0.00693 0.00193 0.00517 -0.00093 15 4YZ 0.00097 -0.00121 0.00144 0.00509 0.00934 16 2 C 1S -0.13581 -0.00545 0.01499 0.05294 -0.00359 17 2S 0.17563 0.07798 -0.07946 -0.02782 0.08110 18 2PX 0.00869 -0.24221 -0.26106 -0.22038 0.21916 19 2PY 0.19769 -0.15408 0.17725 0.21996 0.14134 20 2PZ -0.05522 -0.02185 -0.02110 0.01206 0.05764 21 3S 2.76674 0.28413 -1.47159 -2.66919 -1.06809 22 3PX -0.43801 -2.06486 -0.35534 -1.39212 -0.03326 23 3PY 0.37517 -1.33893 1.68338 2.35947 1.02579 24 3PZ -0.03007 0.04461 -0.04025 -0.12320 -0.09425 25 4XX -0.00351 0.01052 -0.01866 -0.00932 -0.03273 26 4YY -0.02777 0.00923 -0.00321 0.01271 0.00057 27 4ZZ 0.01992 -0.01943 0.00698 0.00104 0.01362 28 4XY 0.00190 -0.00870 0.01058 0.00342 0.01578 29 4XZ -0.00617 -0.00638 0.00072 -0.00237 0.00363 30 4YZ 0.00312 -0.00201 0.00164 0.00410 0.00447 31 3 C 1S 0.04301 0.05693 -0.04038 -0.07001 -0.00061 32 2S -0.10711 -0.02635 -0.05879 0.10221 -0.11114 33 2PX 0.06179 0.14286 -0.10116 0.03947 -0.30435 34 2PY -0.15539 0.24813 -0.07243 0.07399 -0.02643 35 2PZ -0.01418 -0.04012 -0.01197 0.01176 0.04893 36 3S -0.48510 -1.84783 1.50114 2.55771 2.10503 37 3PX 0.50228 2.15666 -1.01681 -0.52035 0.16355 38 3PY -0.51070 1.24528 1.90524 3.00819 0.60465 39 3PZ -0.00507 -0.01714 -0.10942 -0.13362 -0.02801 40 4XX -0.00946 0.03498 -0.03459 0.01897 0.08874 41 4YY 0.00739 -0.01223 -0.03318 -0.00687 0.00770 42 4ZZ 0.00171 -0.01271 0.01910 0.00571 -0.04563 43 4XY -0.00027 -0.01491 0.00731 0.02320 0.01388 44 4XZ -0.00529 -0.00494 0.00031 0.00051 0.01001 45 4YZ -0.00562 -0.00275 0.00145 -0.00406 -0.00041 46 4 C 1S -0.01616 -0.06145 -0.01316 0.01118 0.02109 47 2S 0.02801 -0.05392 -0.01554 -0.05299 0.03304 48 2PX -0.03397 0.13092 -0.20477 0.19105 0.27797 49 2PY 0.09356 0.04537 -0.09152 -0.00186 0.10372 50 2PZ 0.02693 -0.02223 -0.03804 0.06789 0.05094 51 3S 0.22764 2.16166 0.73529 0.48619 -0.71422 52 3PX -0.53978 0.84118 0.60579 0.95086 0.10534 53 3PY 0.43309 1.72792 -0.32087 0.08880 -0.44840 54 3PZ 0.16634 -0.03638 0.05807 0.13443 0.06879 55 4XX -0.00030 -0.00927 0.00967 -0.01253 -0.04446 56 4YY -0.00858 -0.01395 0.01552 0.01376 0.03536 57 4ZZ 0.01099 0.00791 -0.01510 0.00133 0.00192 58 4XY 0.00877 -0.02069 0.01781 0.00746 0.00699 59 4XZ 0.00950 0.00147 0.00714 0.00759 -0.00089 60 4YZ 0.00429 0.00682 -0.00523 -0.00008 -0.00454 61 5 C 1S 0.04842 0.02369 0.02240 -0.01527 -0.02723 62 2S -0.00995 0.00458 -0.05623 0.01208 -0.04459 63 2PX 0.03710 0.09297 0.00420 0.02140 -0.14129 64 2PY -0.02761 -0.06653 -0.02086 -0.05135 -0.08587 65 2PZ -0.17027 -0.02286 -0.00854 -0.01655 -0.00823 66 3S -1.26462 -0.86534 0.02287 0.43416 0.73124 67 3PX -0.04291 0.06919 -0.01923 0.64751 0.71514 68 3PY -0.53206 -0.74109 -0.08766 -0.25839 0.17972 69 3PZ -0.94559 -0.19732 -0.06506 0.03567 0.20901 70 4XX 0.00438 0.00122 0.01877 -0.01668 -0.03211 71 4YY -0.00643 -0.00964 0.00230 0.00738 0.01603 72 4ZZ 0.00982 0.00027 -0.01041 0.00775 -0.00119 73 4XY -0.01346 0.01187 -0.01405 0.01018 0.01421 74 4XZ -0.00323 -0.00351 0.00817 -0.01832 -0.02157 75 4YZ 0.02017 0.00982 0.00162 0.00589 -0.00048 76 6 C 1S -0.02348 -0.04010 -0.00819 0.00926 0.01123 77 2S 0.02082 -0.03130 0.03820 0.02514 0.05368 78 2PX 0.02495 -0.08500 0.04336 0.02506 0.09227 79 2PY -0.24363 -0.02000 -0.05173 -0.08164 -0.01816 80 2PZ 0.00311 -0.07523 0.01994 -0.03099 -0.04484 81 3S 0.44697 1.40618 -0.22549 -0.49015 -0.68407 82 3PX 0.33914 0.47253 0.07299 -0.26809 -0.44632 83 3PY -1.25377 -0.14748 -0.25780 -0.55891 -0.13322 84 3PZ 0.05174 -0.64567 0.03194 0.06983 0.19780 85 4XX -0.01194 0.01019 -0.01650 -0.00601 -0.00615 86 4YY 0.01048 -0.00555 -0.00039 0.01020 0.00263 87 4ZZ 0.00199 -0.01064 0.01339 -0.00124 0.00152 88 4XY 0.00369 -0.00971 -0.00071 -0.00955 -0.00198 89 4XZ 0.00480 0.00924 0.00553 -0.00716 -0.00778 90 4YZ -0.01235 -0.00982 -0.00478 -0.01221 -0.00395 91 7 H 1S 0.00743 0.01836 0.05255 -0.00768 -0.02256 92 2S -0.33782 0.22617 -0.07781 0.02314 0.01154 93 8 H 1S -0.05040 0.03697 -0.06954 -0.02494 0.02214 94 2S 0.21538 -0.32916 0.14296 0.02433 0.07858 95 9 H 1S -0.02631 -0.01482 -0.02894 0.01740 0.02730 96 2S -0.54432 0.08318 0.03996 -0.03872 -0.00518 97 10 H 1S -0.07480 0.05343 -0.02436 0.03390 0.05898 98 2S 0.20861 0.08810 0.01561 -0.02833 -0.07028 99 11 H 1S -0.02335 0.05518 -0.09239 0.02512 0.02373 100 2S 0.38271 0.01930 -0.42230 -0.11246 0.02006 101 12 H 1S 0.02205 0.04821 -0.07466 0.01975 0.04626 102 2S -0.00766 0.10313 -0.25812 -0.13871 -0.02101 103 13 Cl 1S 0.00768 -0.00472 -0.04722 0.03273 0.01034 104 2S -0.01137 0.03138 0.04419 -0.04236 0.01082 105 2PX 0.00195 0.07694 0.02497 -0.12370 0.22740 106 2PY -0.00276 -0.02951 -0.12096 -0.02616 -0.04178 107 2PZ -0.00503 -0.00225 0.03625 -0.00120 0.00155 108 3S 0.14982 -0.02709 -0.98983 0.65585 0.26831 109 3PX 0.00121 -0.28297 -0.08335 0.45421 -0.87387 110 3PY 0.00232 0.10963 0.46498 0.12250 0.17210 111 3PZ 0.01713 0.00685 -0.13719 0.00343 -0.00558 112 4S -0.35583 -0.75012 1.78088 -0.69463 -0.80100 113 4PX 0.14674 0.88833 -0.43098 -0.55427 1.34252 114 4PY 0.06943 -0.35435 -0.63327 -0.54354 -0.37984 115 4PZ -0.00130 0.02765 0.13317 0.01185 0.02267 116 5XX 0.02211 0.05889 -0.19466 0.05762 0.08338 117 5YY -0.00881 -0.00487 -0.02445 0.06212 0.01101 118 5ZZ 0.01287 -0.04215 -0.01132 0.02573 -0.01125 119 5XY 0.02470 -0.04551 -0.09007 -0.19853 -0.09325 120 5XZ 0.00652 0.01162 -0.00107 0.00664 -0.00111 121 5YZ 0.00220 -0.00683 -0.00548 -0.01260 -0.00470 122 14 O 1S 0.04551 -0.05108 0.00385 0.01634 0.02598 123 2S -0.07611 0.00717 0.04713 -0.02524 -0.04405 124 2PX 0.15398 -0.10284 0.08174 -0.06220 0.09171 125 2PY 0.17863 -0.09417 -0.00828 -0.06536 0.02165 126 2PZ -0.00718 0.02390 -0.01316 0.00473 -0.00770 127 3S -0.62229 1.22173 -0.33300 -0.32244 -0.40832 128 3PX 0.38957 -0.40029 0.28563 0.17588 0.17922 129 3PY 0.37377 -0.56305 0.00773 -0.12527 0.13830 130 3PZ -0.01473 0.03233 -0.00452 0.01092 0.00287 131 4XX 0.00549 -0.02219 0.01868 0.02536 0.00380 132 4YY 0.01182 -0.02076 0.00722 -0.01110 0.01047 133 4ZZ 0.01979 -0.04806 0.02159 -0.00102 0.00662 134 4XY 0.01927 0.01136 -0.01072 -0.00462 0.01985 135 4XZ -0.00169 0.00104 0.00065 -0.00407 -0.00490 136 4YZ 0.00342 0.00052 0.00098 0.00072 -0.00304 137 15 H 1S -0.05744 0.03637 -0.03229 0.10024 -0.04415 138 2S -0.12984 0.42572 -0.31707 0.22633 0.12248 139 16 H 1S -0.00681 -0.02186 -0.03994 -0.03580 0.01265 140 2S -0.02881 0.11237 -0.00764 0.13863 0.08062 141 17 H 1S -0.00257 -0.00208 -0.01136 -0.01672 0.04526 142 2S 0.21735 -0.11503 0.06693 0.09648 0.06691 56 57 58 59 60 V V V V V Eigenvalues -- 0.44611 0.49776 0.51292 0.53140 0.53585 1 1 C 1S -0.00352 0.00192 0.00717 0.01241 -0.01544 2 2S 0.01344 -0.02996 -0.04567 -0.25162 -0.03510 3 2PX 0.00590 0.08195 0.09242 -0.55688 0.13515 4 2PY -0.00891 0.10587 0.12737 0.23191 0.38189 5 2PZ 0.02475 -0.02669 0.19109 -0.00774 -0.15195 6 3S -0.01846 -0.00010 0.22138 0.64148 -0.18789 7 3PX 0.00747 -0.42021 -0.15566 0.63914 0.08938 8 3PY -0.01365 -0.28291 -0.15994 -0.44506 -0.40938 9 3PZ -0.07217 0.04633 -0.23276 -0.00458 0.17653 10 4XX -0.00376 0.00808 0.00880 -0.03451 -0.05131 11 4YY -0.00500 -0.01694 0.03622 0.02009 -0.03226 12 4ZZ 0.00633 0.00096 -0.03773 -0.00476 0.04692 13 4XY -0.00093 -0.03002 0.01465 0.00852 -0.05940 14 4XZ -0.00205 0.00373 -0.00628 -0.00497 0.01138 15 4YZ -0.00003 0.00365 0.04626 0.00735 0.03072 16 2 C 1S 0.00035 0.01722 0.00123 -0.02736 -0.01753 17 2S 0.00477 -0.33290 0.10777 -0.30898 -0.09015 18 2PX 0.03829 -0.25533 -0.04795 -0.03175 0.17955 19 2PY -0.01237 0.13007 0.02939 0.04820 0.02494 20 2PZ -0.18495 -0.04831 0.37197 0.04519 -0.02119 21 3S 0.03947 0.08944 -0.10186 0.35548 0.40110 22 3PX -0.03474 0.16207 -0.04612 0.45500 0.04704 23 3PY -0.03945 0.51167 -0.09507 0.34067 -0.56527 24 3PZ 0.28370 -0.00215 -0.25983 -0.03812 -0.02220 25 4XX 0.00271 0.00155 0.01234 -0.11411 0.00145 26 4YY -0.00182 -0.02865 0.01202 0.00009 -0.04269 27 4ZZ -0.00103 -0.00831 -0.00254 0.03123 0.01157 28 4XY 0.00082 -0.00342 -0.03086 0.05321 0.04031 29 4XZ 0.00092 -0.00177 0.03209 0.00329 -0.00174 30 4YZ 0.00565 0.00084 -0.00747 0.00202 0.00271 31 3 C 1S 0.00347 -0.01100 0.00436 -0.00838 0.01879 32 2S 0.00812 -0.23217 0.00217 -0.27710 -0.15513 33 2PX 0.01550 0.05870 0.06490 0.16417 0.12189 34 2PY -0.00128 0.00171 0.14626 0.00147 -0.27301 35 2PZ -0.18075 -0.01232 0.35229 0.01561 0.03423 36 3S 0.04209 0.48330 -0.02744 0.09393 -0.43743 37 3PX 0.07979 -0.44718 -0.11241 -0.22781 0.25496 38 3PY -0.07723 0.43636 -0.21906 -0.13529 0.04061 39 3PZ -0.18577 0.01093 -0.28910 -0.02244 -0.00010 40 4XX 0.01758 -0.03561 0.00181 -0.00079 0.01499 41 4YY 0.00450 -0.04817 -0.00319 -0.08596 -0.01025 42 4ZZ -0.00682 0.01489 -0.00200 0.02119 -0.00728 43 4XY 0.00133 0.03821 0.00847 -0.07215 -0.00534 44 4XZ -0.01438 -0.00327 0.01072 -0.00207 0.00528 45 4YZ -0.00933 -0.00077 0.02363 0.00503 0.00015 46 4 C 1S 0.00194 -0.00483 -0.00643 0.00632 -0.00382 47 2S 0.01076 -0.01768 0.10163 -0.19039 -0.07542 48 2PX -0.00049 0.30803 -0.16927 -0.14212 -0.06317 49 2PY 0.05952 -0.08666 0.15599 -0.43847 -0.05800 50 2PZ -0.00755 0.09799 0.16621 0.05487 -0.03344 51 3S -0.08669 -0.19410 -0.43980 0.17850 0.47335 52 3PX -0.03364 -0.11072 0.23542 0.14596 -0.14768 53 3PY -0.01414 0.16464 -0.17500 0.62189 0.13928 54 3PZ 0.30602 -0.05310 -0.13800 -0.04567 0.01611 55 4XX -0.00159 -0.05051 -0.02123 -0.01621 -0.01178 56 4YY 0.00771 0.00593 -0.01468 -0.02380 0.00966 57 4ZZ -0.00513 0.02881 0.03438 0.01536 -0.00603 58 4XY -0.00806 -0.00522 0.00817 -0.04078 0.00850 59 4XZ -0.00085 -0.00857 0.03049 -0.00320 0.01032 60 4YZ 0.00778 0.00876 -0.03178 0.00863 -0.01031 61 5 C 1S -0.00107 -0.00303 0.00515 0.00036 0.01670 62 2S -0.00624 0.00955 -0.11435 -0.02809 -0.03985 63 2PX 0.00021 -0.18855 -0.11084 0.07029 -0.10776 64 2PY 0.02495 0.11186 -0.24883 -0.20873 0.07590 65 2PZ 0.03370 0.02239 0.04334 -0.05993 0.21876 66 3S 0.05157 0.02681 0.53827 -0.07583 0.07423 67 3PX 0.04076 0.41010 0.24123 -0.17412 -0.23996 68 3PY -0.01969 -0.33491 0.36647 0.15006 -0.10979 69 3PZ -0.11771 -0.07255 -0.07599 -0.06245 -0.39134 70 4XX 0.00095 -0.03283 0.03033 0.01010 0.00783 71 4YY -0.00682 0.02846 0.03504 -0.00245 0.05754 72 4ZZ 0.00339 0.00687 -0.06455 -0.01300 -0.04965 73 4XY 0.00255 0.02448 0.00854 0.04856 0.01042 74 4XZ 0.00636 -0.02557 -0.01434 -0.00277 -0.00096 75 4YZ -0.00001 0.01833 -0.00388 -0.02026 0.02168 76 6 C 1S 0.00277 0.00405 -0.00452 0.00132 -0.00083 77 2S -0.02927 -0.02166 0.11031 -0.01917 -0.04344 78 2PX -0.04605 -0.08328 0.27212 -0.03664 -0.17954 79 2PY 0.00835 -0.19171 -0.06529 0.24853 -0.39378 80 2PZ 0.00599 -0.07766 0.04179 0.02416 0.05400 81 3S 0.09058 0.01570 -0.48209 -0.11893 0.03149 82 3PX 0.01358 0.01150 -0.44121 -0.09445 0.27449 83 3PY -0.02168 0.03968 0.05646 -0.42283 0.74928 84 3PZ 0.04009 0.13155 -0.06382 0.10812 -0.04641 85 4XX 0.00318 0.01645 -0.04132 0.03785 0.01574 86 4YY 0.00174 0.00597 -0.02596 -0.02545 -0.04048 87 4ZZ -0.00664 -0.01622 0.06763 -0.01534 0.01674 88 4XY -0.00072 -0.03853 0.01343 0.00202 -0.04304 89 4XZ 0.00235 -0.00307 -0.01323 0.00892 0.01696 90 4YZ 0.00215 0.01530 -0.01192 -0.02107 0.04638 91 7 H 1S -0.02196 -0.08278 0.27878 -0.05827 0.05736 92 2S -0.02009 0.00377 -0.01006 -0.06391 -0.00157 93 8 H 1S 0.01764 0.07725 -0.18724 0.14009 0.11262 94 2S -0.03961 -0.07307 0.08578 -0.06564 -0.07638 95 9 H 1S 0.01567 -0.01393 -0.26239 -0.05761 -0.22822 96 2S -0.05583 -0.01536 -0.00156 -0.06044 0.02160 97 10 H 1S -0.00911 0.09533 0.16244 0.16054 0.13949 98 2S 0.02425 -0.09193 -0.09457 -0.14392 -0.13837 99 11 H 1S 0.06290 0.08279 -0.12699 0.14780 -0.07484 100 2S 0.22027 -0.00440 0.15384 0.02559 -0.01012 101 12 H 1S -0.06979 0.08703 0.19264 0.07624 0.04851 102 2S -0.16357 -0.03111 -0.03986 0.01160 -0.02475 103 13 Cl 1S 0.00575 -0.01858 -0.00167 0.00217 0.00954 104 2S -0.00255 0.00860 0.00126 0.00846 0.00273 105 2PX 0.00362 0.01823 -0.01084 -0.00848 -0.02884 106 2PY 0.02411 0.19746 0.05036 0.00491 -0.09115 107 2PZ 0.28326 -0.00653 0.04958 0.00732 0.00188 108 3S 0.12797 -0.41482 -0.03649 0.06829 0.23065 109 3PX -0.01902 -0.05876 0.03815 0.01124 0.10026 110 3PY -0.09227 -0.76403 -0.20491 -0.02473 0.37321 111 3PZ -1.09839 0.02652 -0.19820 -0.02997 -0.00823 112 4S -0.23885 0.79793 0.09498 -0.10510 -0.46536 113 4PX 0.09746 -0.16664 -0.06603 0.06336 0.02410 114 4PY 0.09529 0.81639 0.32157 0.08299 -0.55532 115 4PZ 1.23348 -0.04499 0.29271 0.04141 0.01918 116 5XX 0.03442 -0.11330 0.01301 0.10052 0.05907 117 5YY 0.00344 -0.03798 -0.01885 -0.04374 0.05815 118 5ZZ -0.00380 0.04454 -0.00074 -0.01659 -0.04740 119 5XY 0.00318 -0.09079 0.05694 0.04862 -0.06333 120 5XZ 0.07501 -0.00626 0.04072 0.01224 0.00072 121 5YZ -0.00641 0.00858 -0.00088 0.00281 -0.01096 122 14 O 1S 0.00128 -0.01453 -0.00860 0.02060 0.00263 123 2S -0.00930 0.07332 0.01626 -0.04120 0.05687 124 2PX -0.01505 0.00667 0.01057 0.05145 -0.14605 125 2PY -0.00410 0.08381 0.03284 -0.06283 0.03226 126 2PZ -0.07012 -0.01682 0.00822 -0.00379 0.00034 127 3S 0.00573 -0.04992 0.15126 -0.38187 -0.14031 128 3PX -0.01112 0.18470 -0.04772 0.14067 -0.04420 129 3PY -0.00011 -0.01867 -0.08145 0.21717 0.06005 130 3PZ -0.01180 -0.00012 0.03706 -0.00450 0.01030 131 4XX -0.00235 -0.00673 0.00665 0.00996 -0.01647 132 4YY -0.00050 0.01498 0.00125 -0.02948 0.04880 133 4ZZ -0.00235 0.02361 -0.00844 0.02286 0.03336 134 4XY 0.00260 -0.02912 0.00789 -0.01025 0.02346 135 4XZ 0.01161 0.00414 -0.00575 -0.00104 -0.00281 136 4YZ 0.00015 0.00219 -0.01866 -0.00030 0.00182 137 15 H 1S -0.00191 -0.05553 0.01896 0.05826 -0.13305 138 2S 0.06592 -0.59589 -0.08594 -0.17311 0.48835 139 16 H 1S 0.02091 0.01883 -0.23478 0.00876 0.13718 140 2S 0.00712 -0.00884 0.03768 -0.01049 -0.04101 141 17 H 1S -0.00429 -0.02241 0.15323 0.12557 0.12724 142 2S 0.00453 0.00815 -0.08885 -0.01237 -0.07501 61 62 63 64 65 V V V V V Eigenvalues -- 0.56142 0.58232 0.59116 0.62828 0.64380 1 1 C 1S -0.00843 -0.00400 0.00661 0.01738 -0.01062 2 2S -0.01380 -0.05308 -0.06919 -0.15760 0.06206 3 2PX -0.22343 -0.20601 -0.26382 -0.03625 -0.26235 4 2PY -0.01106 0.28764 -0.08442 0.12103 -0.34970 5 2PZ -0.06784 -0.14349 0.04919 0.10985 0.09865 6 3S 0.27370 0.21069 0.51387 0.67353 -0.13947 7 3PX 0.46519 0.16156 0.76768 0.24488 0.50606 8 3PY -0.41416 -1.10863 0.53542 -0.04725 1.01093 9 3PZ 0.14400 0.37711 -0.20023 -0.31189 -0.23064 10 4XX 0.00365 0.01736 0.01890 -0.00606 0.00241 11 4YY -0.02700 -0.04669 0.01107 0.04924 0.00547 12 4ZZ 0.02338 0.01886 -0.02309 -0.03579 -0.01165 13 4XY 0.02682 -0.00021 -0.04856 -0.00891 -0.02429 14 4XZ -0.00860 0.01474 -0.01013 -0.01271 -0.00130 15 4YZ -0.04103 0.02395 -0.01304 0.00209 0.01068 16 2 C 1S 0.00947 0.01041 -0.03631 -0.02042 -0.00750 17 2S -0.00263 -0.11227 -0.20598 -0.00212 0.03447 18 2PX -0.03633 -0.32489 -0.38051 -0.11291 0.06481 19 2PY -0.15726 -0.36477 -0.51119 -0.18324 0.25355 20 2PZ -0.03033 -0.22842 0.31231 -0.19239 0.46230 21 3S -0.24404 -0.63701 0.78081 0.16173 -0.68856 22 3PX 0.14455 0.69231 1.29027 0.51981 -0.16057 23 3PY 0.51061 1.98295 -0.50285 -0.31600 -0.74529 24 3PZ -0.07273 0.10654 -0.24591 0.23749 -0.69938 25 4XX -0.04643 -0.03737 -0.02267 -0.00629 -0.00869 26 4YY 0.04027 0.01527 -0.05885 -0.02260 -0.03605 27 4ZZ 0.00429 0.00571 0.01921 0.00741 0.01048 28 4XY -0.01127 0.02605 0.08907 0.01444 -0.00758 29 4XZ -0.00161 -0.01060 0.00630 0.01241 -0.00281 30 4YZ -0.00667 0.01540 -0.01745 0.02631 0.02582 31 3 C 1S -0.00702 0.01077 0.05548 0.03494 -0.00632 32 2S 0.05245 0.01785 -0.16053 -0.08623 -0.07811 33 2PX -0.05603 0.05574 0.19784 0.29315 0.12352 34 2PY 0.23087 0.10735 -0.34863 -0.04902 -0.03543 35 2PZ 0.01979 -0.19171 0.29142 -0.47411 -0.46950 36 3S 0.01498 1.55086 -0.80878 -0.28503 0.08676 37 3PX 0.10051 -0.89013 -0.07553 -0.51707 -0.46904 38 3PY -0.15998 0.26959 -0.52980 -0.41650 0.32913 39 3PZ 0.08599 0.15593 -0.30147 0.70421 0.65764 40 4XX -0.03013 0.05063 0.02551 0.04043 0.02856 41 4YY -0.00719 0.03942 0.05581 0.01980 -0.01304 42 4ZZ 0.01380 -0.02934 -0.03877 -0.02313 -0.00723 43 4XY -0.03771 -0.01501 -0.00843 0.01110 0.02404 44 4XZ 0.01219 0.01749 -0.02347 0.06171 0.01534 45 4YZ 0.00003 -0.02102 0.01724 -0.00219 -0.00381 46 4 C 1S -0.01593 0.01211 -0.01632 -0.03368 0.00947 47 2S 0.02513 0.09883 0.10488 0.25734 0.00292 48 2PX -0.10413 0.04448 0.22584 -0.21434 -0.11049 49 2PY -0.14272 0.35680 0.18996 0.27066 0.20517 50 2PZ 0.14079 -0.09319 -0.02527 0.08116 -0.11855 51 3S -0.02711 -0.39799 -0.12254 -0.99555 0.05208 52 3PX 0.12011 0.13801 -0.61596 0.40195 0.51653 53 3PY 0.62180 -0.72200 -0.18139 -0.75408 -0.66654 54 3PZ -0.24056 0.17503 0.03104 -0.31671 0.37103 55 4XX -0.01254 0.05210 0.02119 -0.05349 0.00316 56 4YY -0.04006 -0.00884 -0.01291 -0.00144 0.04062 57 4ZZ 0.04345 -0.02169 -0.00352 0.03395 -0.03408 58 4XY 0.01355 -0.03208 0.02525 0.02273 -0.04359 59 4XZ 0.02744 0.03167 -0.01427 -0.02987 0.01640 60 4YZ -0.02445 -0.01461 0.00881 -0.01779 0.00279 61 5 C 1S 0.00963 -0.00823 -0.00642 0.02964 -0.00698 62 2S 0.05602 0.10299 0.06553 -0.31135 0.00194 63 2PX -0.05457 0.36380 -0.16388 -0.50414 0.03477 64 2PY 0.30197 -0.09373 0.18248 -0.19880 0.07301 65 2PZ 0.29257 0.16493 -0.01701 -0.25736 0.40128 66 3S 0.17906 0.13610 -0.42992 0.89451 0.40734 67 3PX 0.01520 -0.35773 -0.04537 0.99675 0.08261 68 3PY -0.53402 0.08763 -0.25069 0.71402 -0.11581 69 3PZ -0.54198 -0.16414 -0.06269 0.74264 -0.84463 70 4XX 0.02002 0.03359 -0.01756 0.00250 0.04423 71 4YY 0.03055 0.00684 -0.01708 0.01041 -0.01036 72 4ZZ -0.01756 -0.02243 0.02335 -0.01656 -0.03230 73 4XY -0.03664 -0.00542 -0.01104 -0.00847 0.01584 74 4XZ -0.02529 0.01535 0.00520 -0.00616 0.02322 75 4YZ 0.06393 0.00141 -0.00492 -0.00209 0.01901 76 6 C 1S 0.00926 -0.00967 0.00447 -0.01647 0.02410 77 2S 0.09458 0.03044 -0.08915 0.16175 -0.22921 78 2PX 0.25391 -0.04737 -0.03903 0.27821 -0.23095 79 2PY -0.19732 -0.08953 0.11125 -0.05689 -0.09056 80 2PZ -0.37672 0.25700 -0.05873 -0.20994 -0.06116 81 3S 0.08329 -0.60514 0.63377 -0.49154 0.96577 82 3PX -0.56568 0.05708 0.39366 -0.71058 0.58230 83 3PY 0.18282 -0.03865 0.10330 0.29395 0.17553 84 3PZ 0.69341 -0.36307 -0.04399 0.49923 0.14439 85 4XX -0.00841 -0.06483 -0.01348 0.01070 0.00619 86 4YY 0.07167 -0.01261 0.03466 -0.02121 0.02430 87 4ZZ -0.02458 0.05122 -0.01759 0.00627 -0.02387 88 4XY 0.00155 -0.01046 0.00028 0.01798 0.02776 89 4XZ -0.03412 0.02356 -0.00685 -0.00674 -0.02989 90 4YZ 0.05307 -0.00372 0.00690 -0.01321 0.00405 91 7 H 1S -0.20779 0.20921 -0.01179 -0.06652 0.03497 92 2S -0.05602 -0.03017 0.03311 -0.14868 -0.04163 93 8 H 1S -0.12700 -0.12976 0.04082 -0.01700 0.01906 94 2S -0.02702 0.22619 0.20971 -0.14755 0.20850 95 9 H 1S -0.16529 -0.12594 0.06120 0.12345 -0.12217 96 2S -0.03369 0.00987 -0.06576 0.28074 -0.26370 97 10 H 1S -0.10424 -0.00757 -0.12835 0.13011 -0.01329 98 2S -0.01941 -0.10163 -0.00787 0.26099 0.03494 99 11 H 1S -0.16882 -0.04018 -0.05893 -0.06446 0.02756 100 2S 0.18777 0.02065 0.05670 -0.22449 -0.24025 101 12 H 1S 0.21745 -0.01736 -0.05802 -0.00021 -0.12775 102 2S 0.03801 -0.04962 0.04633 -0.09686 -0.23956 103 13 Cl 1S 0.00070 0.00299 0.00123 -0.00140 0.00108 104 2S -0.00114 -0.00015 0.00649 0.00769 -0.00143 105 2PX 0.00557 0.03563 -0.01486 -0.02707 0.01874 106 2PY -0.02228 0.05862 -0.03843 -0.02368 0.03457 107 2PZ 0.01356 -0.03043 0.02603 -0.01760 -0.00258 108 3S 0.01378 0.06700 0.04193 -0.01962 0.01967 109 3PX -0.01730 -0.16465 0.04181 0.08162 -0.09235 110 3PY 0.07653 -0.23118 0.17419 0.09981 -0.14016 111 3PZ -0.05200 0.12461 -0.11161 0.08314 0.01707 112 4S -0.07392 0.11603 -0.02845 0.19293 0.17145 113 4PX 0.07075 0.08938 -0.06246 -0.19823 -0.02090 114 4PY -0.00554 0.29360 -0.28542 -0.05867 0.17899 115 4PZ 0.04371 -0.20228 0.21931 -0.27947 -0.16573 116 5XX 0.00655 0.07436 0.02811 0.08819 0.05237 117 5YY -0.01890 -0.01616 0.05383 0.02030 -0.01272 118 5ZZ 0.01244 -0.02721 -0.05056 -0.08376 -0.02556 119 5XY 0.08976 -0.02817 -0.13833 0.01255 -0.02104 120 5XZ -0.01877 -0.05590 0.10402 -0.22584 -0.16336 121 5YZ 0.01862 0.01248 -0.03423 0.06095 -0.04948 122 14 O 1S 0.00660 0.00673 -0.00934 -0.00658 -0.00238 123 2S 0.00644 0.08445 -0.01145 0.00971 -0.07978 124 2PX 0.01449 -0.03417 -0.06436 -0.03065 0.08808 125 2PY -0.09572 -0.11284 -0.11302 -0.02768 0.06521 126 2PZ -0.00040 -0.06058 0.08285 -0.08035 0.11021 127 3S -0.22642 -0.85914 -0.15982 0.00564 0.53341 128 3PX 0.04091 0.26537 -0.12961 -0.10175 -0.14756 129 3PY 0.04948 0.16839 0.11996 -0.00372 -0.14240 130 3PZ 0.01331 0.00465 -0.01598 0.01861 0.02660 131 4XX 0.02695 0.01308 -0.04765 -0.00796 0.00748 132 4YY -0.02623 -0.02769 -0.05110 -0.01304 -0.00441 133 4ZZ 0.00911 0.06038 0.02813 0.00647 -0.04599 134 4XY -0.01817 -0.06148 -0.07352 -0.01074 0.02349 135 4XZ 0.00012 0.00150 0.00128 0.01252 -0.00528 136 4YZ 0.00476 0.01528 -0.00400 -0.00591 -0.02767 137 15 H 1S 0.11049 0.04878 -0.02048 0.00306 0.05750 138 2S -0.09565 -0.35326 -0.02996 0.04371 -0.07170 139 16 H 1S 0.16881 0.04602 -0.06817 -0.07471 -0.12645 140 2S 0.03938 0.21024 -0.13759 -0.04711 -0.17856 141 17 H 1S -0.20447 0.01941 -0.00039 0.04946 0.01028 142 2S 0.20854 0.18438 -0.14617 -0.10941 -0.22295 66 67 68 69 70 V V V V V Eigenvalues -- 0.65205 0.66262 0.67869 0.69366 0.73326 1 1 C 1S -0.01704 0.03310 -0.02408 -0.01829 -0.01024 2 2S 0.13953 -0.20391 0.24172 0.08269 -0.00963 3 2PX -0.23053 -0.01625 0.31268 0.03386 -0.39840 4 2PY -0.14677 0.36215 0.10377 -0.31693 -0.11141 5 2PZ -0.08343 -0.27989 -0.07713 0.12722 0.04089 6 3S -0.78614 0.35895 -0.89039 -0.27969 -0.34222 7 3PX 0.02716 0.01687 -1.05360 0.11324 1.54236 8 3PY 0.21274 -0.79371 -0.68067 1.32674 0.50456 9 3PZ 0.23673 0.61810 0.25432 -0.59605 -0.14422 10 4XX -0.01518 -0.00320 -0.01071 -0.01124 -0.00512 11 4YY -0.03591 -0.00343 -0.01035 0.02682 -0.03601 12 4ZZ 0.03355 0.01760 0.01999 -0.02492 0.02097 13 4XY -0.01523 0.01898 0.00716 -0.02628 -0.03205 14 4XZ 0.02969 -0.00339 0.00123 0.00780 -0.00043 15 4YZ 0.01083 -0.02977 0.02327 -0.02162 0.02124 16 2 C 1S 0.01754 -0.01258 0.03182 -0.00802 -0.01903 17 2S -0.07497 0.17471 -0.48897 -0.35472 0.40194 18 2PX 0.12691 -0.10664 0.07171 0.03288 0.03797 19 2PY 0.04842 0.12936 -0.26570 -0.05249 -0.02445 20 2PZ -0.08567 0.28381 0.47853 -0.26777 0.09856 21 3S -0.15277 -0.69273 1.49466 0.42683 -0.82743 22 3PX -0.26389 -0.16661 -0.14479 -0.08365 0.14017 23 3PY 1.09253 -0.18955 1.91337 -0.59894 -1.14280 24 3PZ 0.12665 -0.45837 -0.88363 0.61984 -0.16353 25 4XX 0.00042 -0.03686 0.03545 0.00711 -0.04085 26 4YY 0.02239 -0.00301 0.03290 -0.06423 0.01164 27 4ZZ -0.01036 0.01735 -0.04051 -0.00316 0.02569 28 4XY -0.01563 -0.03781 0.03571 0.03498 -0.02929 29 4XZ -0.01671 -0.00846 -0.00159 -0.00404 0.01573 30 4YZ -0.01686 -0.00397 0.01300 -0.01859 -0.00043 31 3 C 1S -0.00005 0.00853 -0.01440 -0.00513 0.01390 32 2S -0.03672 0.09647 -0.01970 -0.07859 0.18874 33 2PX 0.25578 0.07925 -0.17962 -0.15132 -0.07463 34 2PY 0.46241 0.02434 0.12598 -0.34258 -0.09725 35 2PZ 0.34132 0.11468 -0.26681 0.21769 -0.07821 36 3S 1.17475 -0.10683 0.88013 -0.46121 -1.09166 37 3PX -1.09553 -0.13766 0.16378 0.30256 0.80279 38 3PY -0.23676 0.32408 -0.01446 0.59663 -0.33999 39 3PZ -0.60933 -0.23501 0.50051 -0.44353 0.33424 40 4XX 0.03270 0.03660 -0.02450 0.03171 -0.04409 41 4YY 0.00365 0.00979 -0.02479 -0.03312 0.05605 42 4ZZ -0.01491 -0.00799 0.01628 0.00055 -0.00050 43 4XY 0.01846 0.01617 -0.03656 -0.01590 0.00296 44 4XZ -0.03072 -0.04107 -0.00962 -0.01041 0.01386 45 4YZ -0.00393 -0.00584 -0.00092 0.00710 0.01541 46 4 C 1S -0.03028 -0.00788 -0.00206 0.02429 0.00088 47 2S 0.21410 0.03949 0.01422 -0.08049 0.02633 48 2PX -0.16428 -0.09599 -0.11571 -0.34265 0.26029 49 2PY 0.29536 0.25962 -0.26116 -0.02726 -0.06535 50 2PZ -0.19785 -0.29811 -0.02162 -0.03230 0.21604 51 3S -1.06939 0.32794 -0.30454 0.47818 0.48599 52 3PX 0.61359 0.27587 0.00563 0.82246 -1.04649 53 3PY -0.98292 -0.40260 0.69825 -0.07232 0.61141 54 3PZ 0.54975 0.73255 -0.01837 0.07893 -0.85430 55 4XX -0.05502 0.01846 -0.00523 0.01173 0.04086 56 4YY 0.01135 0.02078 -0.01934 0.02996 -0.02511 57 4ZZ 0.01455 -0.03794 0.01913 -0.02323 0.00973 58 4XY -0.04706 -0.01216 0.00648 0.00565 0.04560 59 4XZ -0.02157 0.00527 -0.01993 0.01560 -0.01876 60 4YZ 0.02042 0.03385 0.04316 -0.02011 -0.00527 61 5 C 1S 0.02421 0.02980 0.01241 0.01498 0.00808 62 2S -0.17170 -0.19036 -0.08825 -0.12792 0.01180 63 2PX -0.37643 0.17032 0.03394 0.25044 0.24814 64 2PY 0.10125 -0.28713 -0.03863 -0.38873 -0.14414 65 2PZ -0.15645 -0.12013 -0.25979 0.00336 -0.32233 66 3S 0.49036 0.72968 0.12463 0.95606 -0.14691 67 3PX 0.86885 -0.25684 -0.05386 -0.26536 -1.07775 68 3PY -0.28154 0.49607 -0.07205 1.01643 0.64924 69 3PZ 0.36461 0.05809 0.44864 0.22948 1.11194 70 4XX 0.03571 0.00387 -0.02807 0.02711 -0.05894 71 4YY -0.02658 0.01364 -0.00566 0.00151 0.04264 72 4ZZ -0.00056 0.00526 0.02904 -0.01000 0.02222 73 4XY 0.01444 -0.02020 -0.03656 -0.03029 -0.02055 74 4XZ 0.01127 0.02532 0.00323 -0.01039 -0.01760 75 4YZ -0.00631 0.04092 0.01418 0.02081 0.00615 76 6 C 1S 0.01293 -0.04062 -0.01629 -0.01146 0.00630 77 2S -0.15022 0.28004 0.07393 0.04971 0.02827 78 2PX -0.27648 0.26686 -0.06551 -0.08974 0.06203 79 2PY -0.32900 -0.02728 -0.29814 -0.42347 -0.59633 80 2PZ 0.14448 -0.40024 0.00922 -0.28852 0.16493 81 3S 0.28082 -0.80240 -0.58753 0.08506 -0.12683 82 3PX 0.60209 -0.59742 0.09358 0.34849 -0.13385 83 3PY 0.30852 0.00257 0.23475 1.16008 1.99070 84 3PZ -0.48974 0.86538 0.01915 0.65488 -0.42923 85 4XX 0.00240 0.03270 -0.02801 0.01840 0.02336 86 4YY 0.00358 -0.03264 -0.00021 -0.00589 -0.01312 87 4ZZ -0.01549 -0.01933 0.01002 -0.01417 -0.00146 88 4XY 0.01403 -0.01169 -0.02100 0.06070 0.02564 89 4XZ 0.01935 0.02275 0.01063 -0.00667 0.01167 90 4YZ -0.01515 0.00724 -0.02274 -0.03710 -0.02069 91 7 H 1S 0.03261 -0.25013 -0.01980 -0.02894 -0.01159 92 2S 0.19350 -0.27489 -0.05435 -0.20461 0.35631 93 8 H 1S 0.17469 0.00652 -0.08597 -0.08515 0.11242 94 2S 0.20709 -0.21277 0.08813 0.11809 -0.34234 95 9 H 1S 0.10644 0.13001 0.11397 0.08713 0.06708 96 2S 0.18418 -0.02838 0.07643 0.03602 0.41357 97 10 H 1S 0.12455 -0.10124 -0.01427 0.08462 0.08028 98 2S 0.00845 0.04566 0.06191 0.35182 -0.09464 99 11 H 1S -0.00433 0.09504 0.21110 0.00815 0.07901 100 2S -0.37557 -0.00236 0.19808 -0.05401 0.21280 101 12 H 1S -0.12693 -0.19529 -0.08367 0.08642 0.05811 102 2S -0.33636 -0.26062 0.19614 -0.05398 0.48613 103 13 Cl 1S -0.00546 -0.00157 0.00430 0.00983 -0.00784 104 2S 0.00012 0.00100 0.00011 0.00163 -0.00602 105 2PX -0.00801 -0.00655 0.01331 0.03471 -0.02570 106 2PY -0.00512 0.03851 -0.01578 0.03390 -0.01617 107 2PZ -0.00741 0.00562 0.02183 -0.01461 0.02046 108 3S -0.13511 -0.03718 0.10564 0.23969 -0.19884 109 3PX 0.01272 0.01618 -0.04391 -0.15522 0.13629 110 3PY 0.00875 -0.15493 0.05789 -0.13822 0.06268 111 3PZ 0.02339 -0.02870 -0.08552 0.05509 -0.08037 112 4S 0.55777 0.15696 -0.34330 -0.45343 0.13434 113 4PX -0.27949 -0.10877 0.23560 0.32429 -0.11049 114 4PY 0.20023 0.17751 -0.04993 0.07792 -0.08568 115 4PZ 0.07921 0.09409 0.02306 0.01996 0.04985 116 5XX 0.05580 0.01836 0.02329 0.08925 -0.12871 117 5YY -0.08816 0.00519 -0.02707 0.07151 -0.10163 118 5ZZ 0.01698 -0.02225 0.01935 -0.09849 0.15673 119 5XY 0.17027 -0.02119 0.09711 -0.06155 -0.06583 120 5XZ 0.14633 0.11283 -0.09483 0.13479 -0.09482 121 5YZ -0.04158 -0.09705 -0.04479 0.01937 0.08524 122 14 O 1S 0.01609 -0.00971 0.01507 -0.00651 0.00223 123 2S -0.02870 0.12020 0.00470 -0.13514 -0.06803 124 2PX 0.07032 -0.05082 -0.01537 0.07445 -0.05106 125 2PY -0.09638 0.14316 -0.22938 -0.02067 0.19967 126 2PZ 0.02785 0.08455 0.12529 -0.02229 0.03855 127 3S -0.34361 0.10979 -0.99300 0.41683 0.61566 128 3PX 0.21243 -0.06586 0.45329 -0.11240 -0.27148 129 3PY 0.12396 -0.23305 0.44602 -0.01262 -0.32108 130 3PZ -0.04461 0.00854 0.00022 -0.07032 0.01177 131 4XX 0.02944 0.04919 -0.06306 -0.06798 0.07668 132 4YY -0.02601 0.04648 -0.03821 -0.02919 -0.00873 133 4ZZ -0.00256 0.01989 0.06694 -0.03482 -0.06924 134 4XY -0.00271 0.03320 -0.06291 -0.03388 0.00344 135 4XZ -0.00522 -0.01919 -0.00703 0.01705 0.00323 136 4YZ 0.01610 -0.00274 -0.01381 0.00952 -0.01113 137 15 H 1S 0.09057 0.02310 -0.16470 -0.05951 0.39421 138 2S -0.17710 -0.00583 -0.03769 -0.04127 -0.22935 139 16 H 1S 0.03476 0.23060 -0.14993 -0.12279 0.01906 140 2S 0.03286 0.26591 0.10323 -0.39163 0.02110 141 17 H 1S -0.09677 0.02364 -0.03511 -0.24536 0.03777 142 2S -0.10401 0.15266 0.12129 -0.37398 -0.05529 71 72 73 74 75 V V V V V Eigenvalues -- 0.75554 0.79494 0.80054 0.83434 0.84905 1 1 C 1S 0.00346 0.00282 -0.01467 0.00907 -0.00377 2 2S 0.05786 -0.02003 -0.09340 0.01593 -0.01783 3 2PX -0.12175 0.01660 0.26262 0.09602 -0.05760 4 2PY -0.07001 -0.13847 0.00187 -0.00581 -0.19796 5 2PZ -0.13605 -0.56481 -0.24192 -0.05360 -0.63449 6 3S 0.26074 -0.03724 -0.21466 -0.47347 -0.04512 7 3PX 0.76527 -0.05135 -1.24592 -1.12187 -0.00597 8 3PY -0.15446 0.86722 0.02837 -0.33188 0.45186 9 3PZ 0.61431 1.58238 0.60681 0.42353 1.31373 10 4XX 0.04390 -0.00488 -0.04277 -0.02275 -0.01616 11 4YY -0.03507 -0.01031 0.01108 0.00259 0.06773 12 4ZZ 0.01307 0.01238 -0.00924 0.01708 -0.05590 13 4XY 0.00920 -0.00876 0.02842 -0.00130 -0.00312 14 4XZ 0.01965 0.01159 -0.00287 0.04236 -0.05395 15 4YZ 0.01193 -0.07169 0.00114 -0.03654 0.07510 16 2 C 1S -0.00699 0.00159 -0.02243 -0.00391 -0.00062 17 2S 0.23968 -0.18114 -0.41173 0.35249 0.00041 18 2PX -0.25635 -0.04317 0.29758 0.22682 0.10297 19 2PY 0.03674 0.14284 -0.23105 -0.30564 -0.06062 20 2PZ 0.05218 0.11681 0.00150 0.05958 -0.05293 21 3S -1.02169 0.46841 0.29077 -1.29672 -0.08879 22 3PX 0.56178 0.02047 -1.35761 -1.39001 -0.47928 23 3PY -0.46467 -0.65985 0.87488 1.92478 0.01040 24 3PZ -0.20298 -0.62440 -0.12845 -0.27921 -0.05730 25 4XX -0.02662 -0.00107 -0.03682 0.05758 0.00255 26 4YY 0.00811 -0.01260 -0.08661 -0.02588 -0.01459 27 4ZZ 0.00998 -0.00685 0.01778 0.01189 -0.00010 28 4XY -0.02907 0.00314 -0.04214 0.05045 0.01470 29 4XZ -0.01235 -0.01302 -0.00072 -0.03717 0.04678 30 4YZ 0.01340 0.00178 0.01326 0.01071 -0.01925 31 3 C 1S -0.00225 -0.00629 0.00721 0.00751 -0.00062 32 2S 0.25665 -0.13386 -0.45822 0.47249 0.20899 33 2PX -0.40488 0.04644 -0.07783 0.18945 0.08892 34 2PY -0.22750 0.08244 -0.17571 -0.42117 -0.09040 35 2PZ 0.00286 0.09088 0.01912 0.08486 -0.08789 36 3S -1.34253 -0.00547 1.40405 0.55128 -0.31603 37 3PX 0.97926 -0.21831 0.27930 -0.77644 -0.01030 38 3PY 0.90997 -0.23950 1.02473 2.04220 0.30830 39 3PZ 0.00357 0.34196 -0.04045 -0.09805 0.02493 40 4XX 0.04091 0.00737 -0.03415 0.03684 -0.01066 41 4YY -0.02763 -0.03006 0.00196 0.08280 0.03818 42 4ZZ 0.01155 0.00547 -0.01644 -0.01353 0.00174 43 4XY -0.03394 0.02895 -0.02329 -0.04870 -0.00213 44 4XZ 0.00184 0.06473 -0.00189 0.03453 -0.01024 45 4YZ -0.01410 -0.00402 -0.01817 -0.01701 0.04168 46 4 C 1S 0.00560 -0.00342 -0.00472 0.02926 0.00514 47 2S 0.04926 -0.08329 0.00055 -0.05931 0.06918 48 2PX -0.56273 -0.03663 -0.08957 -0.22936 0.11050 49 2PY -0.18327 0.17721 0.00590 0.10330 -0.13071 50 2PZ -0.07425 0.55014 0.03971 0.00804 -0.48212 51 3S -0.03256 0.13955 0.11696 0.55900 -0.17642 52 3PX 1.78558 0.26627 0.57437 0.89634 -0.09935 53 3PY 0.98556 -0.76879 -0.11157 0.00935 0.34188 54 3PZ 0.22098 -1.49168 0.09001 -0.09668 0.97665 55 4XX -0.02890 -0.00553 -0.00309 -0.02956 -0.01131 56 4YY 0.04300 -0.00547 0.01228 0.03880 -0.02513 57 4ZZ -0.00252 -0.01006 -0.01023 0.01802 0.04916 58 4XY 0.04414 -0.01768 -0.00152 -0.00440 0.04252 59 4XZ -0.01140 0.02671 0.01768 -0.00130 0.02742 60 4YZ 0.00995 -0.05610 0.00459 -0.02439 -0.08018 61 5 C 1S 0.00855 -0.01041 -0.00855 0.01983 -0.00709 62 2S 0.05795 0.09462 0.00723 -0.04313 0.09201 63 2PX -0.25225 0.06796 -0.16221 0.08794 -0.10946 64 2PY 0.35989 -0.13477 -0.05551 0.14838 -0.12310 65 2PZ -0.08306 -0.18989 0.06503 0.07471 0.11774 66 3S 0.24388 -0.53664 -0.08357 0.01562 -0.13753 67 3PX 1.21393 -0.14054 0.60602 0.23209 0.56578 68 3PY -1.07767 0.29947 -0.06840 -0.39048 0.36828 69 3PZ 0.53911 0.83245 -0.31055 -0.09894 -0.26045 70 4XX 0.02773 0.03743 0.02890 0.01845 0.00938 71 4YY -0.01579 -0.04128 -0.02730 -0.01087 -0.02634 72 4ZZ 0.01238 0.00192 -0.00365 -0.00653 0.02143 73 4XY -0.02386 -0.00417 -0.00877 0.07088 -0.00959 74 4XZ 0.01760 -0.02981 -0.00414 -0.01799 -0.03316 75 4YZ -0.02055 -0.01468 -0.00294 -0.01756 0.01567 76 6 C 1S 0.01331 -0.00939 -0.00842 0.01047 0.00604 77 2S 0.06232 0.12030 0.00260 -0.01815 -0.07892 78 2PX 0.12279 -0.08580 -0.09506 -0.00018 0.25640 79 2PY 0.00640 0.10809 0.18809 0.15785 -0.04199 80 2PZ 0.24641 0.17211 0.05481 -0.17353 0.22359 81 3S 0.20309 -0.52476 -0.20266 -0.22791 0.17952 82 3PX -0.18652 0.39858 0.02574 0.17289 -0.86555 83 3PY -0.15988 -0.15775 -0.88948 -0.91098 -0.01374 84 3PZ -1.14391 -0.88908 -0.09177 0.10392 -0.53662 85 4XX -0.02557 0.02033 -0.01664 0.02148 0.03431 86 4YY 0.02466 0.00673 0.00897 -0.02898 0.00291 87 4ZZ 0.02627 -0.02035 0.00165 0.00287 -0.03831 88 4XY -0.01633 0.04274 -0.00106 -0.01925 -0.01769 89 4XZ 0.00851 0.06070 0.00052 0.02084 -0.01999 90 4YZ 0.00461 0.01352 0.00469 -0.01443 -0.02409 91 7 H 1S 0.15515 -0.08684 -0.06750 0.17961 -0.18344 92 2S 0.50684 0.59327 0.00515 -0.16672 0.43039 93 8 H 1S 0.16488 0.07247 -0.15452 0.19814 0.09373 94 2S -0.07549 0.11707 0.15036 0.05592 -0.73530 95 9 H 1S 0.12737 -0.04702 -0.05939 0.14146 0.07157 96 2S 0.32701 0.48718 -0.12056 0.00646 -0.17496 97 10 H 1S 0.13210 -0.04963 -0.11699 0.37915 -0.04948 98 2S -0.01162 0.06811 0.27610 -0.38230 0.52100 99 11 H 1S 0.08425 -0.17537 -0.08518 0.21024 -0.27968 100 2S 0.06061 -0.75140 -0.11050 -0.31861 0.97300 101 12 H 1S 0.02231 0.00698 -0.10739 0.31771 0.39499 102 2S 0.09944 0.41444 -0.02435 -0.16467 -0.81512 103 13 Cl 1S 0.00887 0.00303 0.00481 -0.00933 -0.00213 104 2S 0.00849 0.00292 -0.01031 -0.00969 -0.00251 105 2PX 0.01415 0.00833 0.01541 -0.00119 -0.00151 106 2PY 0.03832 0.00646 -0.01757 0.02772 0.01286 107 2PZ 0.00072 0.03593 0.00058 0.01032 0.00311 108 3S 0.23683 0.07946 0.10215 -0.26161 -0.06144 109 3PX -0.06772 -0.04360 -0.04435 -0.01431 0.00341 110 3PY -0.16421 -0.02020 0.05066 -0.12699 -0.05400 111 3PZ -0.00222 -0.14294 -0.00082 -0.04071 -0.01443 112 4S -0.67777 -0.08865 -0.29102 0.93753 0.19104 113 4PX 0.38864 0.05387 0.24136 -0.51275 -0.12398 114 4PY 0.08626 0.02415 -0.07363 0.11747 0.05728 115 4PZ 0.00954 0.12210 0.00551 0.03902 0.01359 116 5XX 0.09664 0.04245 0.09067 -0.08269 -0.08861 117 5YY 0.20768 0.13729 -0.32797 -0.33781 0.04577 118 5ZZ -0.24211 -0.15294 0.21008 0.38803 0.03734 119 5XY -0.03439 -0.02323 0.02273 -0.10139 -0.02089 120 5XZ -0.01517 -0.33137 -0.00965 -0.17989 0.13199 121 5YZ -0.07912 0.05313 -0.02602 -0.08289 0.02893 122 14 O 1S -0.00211 -0.00655 0.00988 0.00001 -0.00554 123 2S 0.03260 0.06298 -0.10907 -0.09143 0.02981 124 2PX -0.01978 0.06940 -0.28396 0.00047 0.09216 125 2PY 0.25383 -0.05801 0.38165 -0.13132 -0.05294 126 2PZ 0.00083 0.12831 0.01689 0.04441 0.13549 127 3S 0.16846 0.04192 0.18957 0.01218 0.07431 128 3PX -0.18079 -0.07811 0.09305 0.31287 -0.04569 129 3PY -0.25825 0.03099 -0.50670 0.06458 -0.02966 130 3PZ 0.03628 -0.02079 0.00829 -0.00839 -0.14502 131 4XX 0.03529 -0.00453 0.06831 -0.06957 -0.01034 132 4YY 0.02616 0.01944 -0.01847 -0.01225 0.00585 133 4ZZ -0.00067 0.02310 -0.05124 -0.02286 0.00992 134 4XY -0.01139 0.01837 -0.06864 -0.00546 0.01531 135 4XZ -0.01165 -0.01328 -0.01171 -0.00936 0.00165 136 4YZ 0.00353 0.00834 0.00392 0.00942 -0.00563 137 15 H 1S 0.11860 -0.17333 0.64846 -0.08925 -0.11644 138 2S -0.18742 0.21274 -0.54722 -0.06884 0.15202 139 16 H 1S 0.12602 0.07822 -0.14905 0.20773 -0.48149 140 2S 0.37540 0.46943 0.15223 -0.06228 1.10240 141 17 H 1S 0.12325 -0.18582 -0.06851 -0.06744 0.31717 142 2S 0.01173 -0.67720 -0.38144 -0.00737 -1.12579 76 77 78 79 80 V V V V V Eigenvalues -- 0.85938 0.86327 0.86961 0.88043 0.89267 1 1 C 1S 0.02815 0.00049 0.00655 0.00021 0.00537 2 2S -0.02108 0.01604 -0.13686 0.08185 0.05285 3 2PX -0.04551 0.07110 0.12802 -0.02262 -0.03336 4 2PY -0.19009 0.02828 -0.00376 0.16175 -0.08921 5 2PZ -0.21607 0.03392 0.37299 0.13229 0.05159 6 3S 0.09751 -0.04866 0.43210 -0.68069 0.25468 7 3PX 0.26904 -0.42017 -0.30225 -0.17750 0.59116 8 3PY 0.23173 -0.41175 0.14869 -0.04471 0.30061 9 3PZ 0.41756 -0.18273 -0.44368 -0.10835 -0.18885 10 4XX -0.01188 0.00100 -0.01940 -0.00637 0.01306 11 4YY 0.02700 -0.02122 -0.02791 0.00617 0.00298 12 4ZZ 0.01061 0.01539 0.03523 0.00926 0.00471 13 4XY -0.02600 0.00574 -0.02055 0.00211 -0.02738 14 4XZ -0.00674 0.00179 0.05378 -0.00468 0.00156 15 4YZ 0.07043 0.00878 -0.07501 -0.05321 -0.03353 16 2 C 1S 0.00889 0.00231 -0.00524 -0.00360 0.00944 17 2S 0.04271 -0.10912 -0.22400 0.14033 0.03174 18 2PX -0.22228 -0.02515 -0.13217 0.16960 -0.18076 19 2PY 0.13179 0.02435 0.05741 -0.08257 0.19088 20 2PZ -0.05085 0.08801 0.09042 0.07829 -0.02333 21 3S 0.68308 0.22751 1.15786 -0.97344 -0.20191 22 3PX 0.59138 0.10095 0.38478 -1.11280 0.58375 23 3PY -0.33839 0.65385 -0.35047 0.28724 -0.84728 24 3PZ 0.03786 -0.13297 -0.03555 -0.11686 0.06673 25 4XX 0.00627 -0.00899 -0.00631 0.01696 0.01441 26 4YY 0.07293 0.00315 0.02045 -0.03004 0.02265 27 4ZZ -0.00238 -0.00245 -0.01382 0.00405 -0.00006 28 4XY 0.04759 -0.01472 -0.00717 0.02154 0.03324 29 4XZ 0.01973 -0.00063 -0.03764 -0.00668 -0.01313 30 4YZ -0.00426 -0.01772 0.02489 0.01889 -0.01759 31 3 C 1S -0.00635 -0.00482 -0.00127 0.00956 -0.01430 32 2S -0.25014 0.10173 -0.14042 -0.00270 -0.51773 33 2PX -0.26552 -0.02185 -0.12363 0.08476 -0.22719 34 2PY 0.20681 0.04509 0.11543 -0.18870 0.10805 35 2PZ 0.02207 -0.00923 0.11289 -0.02258 -0.09183 36 3S 0.26390 0.29398 -0.18082 0.14468 0.67506 37 3PX 0.73320 -0.32704 0.40370 -0.01788 0.36487 38 3PY -0.86890 0.08767 -0.70773 1.32555 -0.46658 39 3PZ 0.06095 -0.01072 -0.26938 0.03268 0.08422 40 4XX -0.02409 0.02183 -0.01339 0.00924 -0.02841 41 4YY -0.06480 0.00584 -0.03265 0.02211 -0.06961 42 4ZZ 0.02318 -0.00383 0.01222 -0.01547 0.00356 43 4XY 0.02010 -0.00383 0.01312 -0.01083 0.01856 44 4XZ -0.00904 0.02340 0.09424 -0.02913 -0.00823 45 4YZ 0.00515 0.05759 0.01041 -0.02629 0.01910 46 4 C 1S -0.00408 0.00533 -0.00796 -0.01173 -0.01012 47 2S 0.18859 -0.11378 -0.04869 0.31080 0.23414 48 2PX -0.07310 0.00207 0.09779 -0.22689 -0.01530 49 2PY 0.03319 0.05459 -0.02719 -0.07505 -0.04996 50 2PZ 0.25881 -0.23387 -0.41637 0.17529 -0.29556 51 3S -0.50668 0.27407 0.09750 -0.34739 -0.76777 52 3PX -0.33023 0.04758 -0.56382 1.15705 0.14963 53 3PY -0.05547 -0.26433 0.05673 0.35323 -0.22764 54 3PZ -0.47211 0.22211 1.00087 -0.09244 0.45560 55 4XX 0.04664 -0.02597 -0.00812 0.04802 0.02468 56 4YY -0.01096 0.00637 -0.03106 0.04296 -0.00557 57 4ZZ -0.00788 0.00807 0.01983 -0.04782 0.00509 58 4XY -0.00545 -0.01539 0.01532 0.00627 -0.00221 59 4XZ -0.03954 -0.00497 -0.00351 0.03448 0.06376 60 4YZ 0.04282 -0.06017 -0.07861 0.05449 -0.08049 61 5 C 1S 0.00868 0.00288 0.00694 0.00269 -0.00575 62 2S 0.10708 -0.07846 -0.12980 0.03206 0.20122 63 2PX -0.15041 0.12498 -0.06069 -0.10714 0.08606 64 2PY -0.23488 0.16600 -0.26264 0.03132 0.19186 65 2PZ 0.42839 -0.14150 0.33649 0.03011 -0.51985 66 3S -0.23315 0.19631 -0.05788 0.26901 -0.07549 67 3PX 0.18004 -0.36590 0.11318 0.61128 -0.02282 68 3PY 0.75562 -0.26578 0.51631 -0.54335 -0.18880 69 3PZ -0.65292 0.24444 -0.79455 -0.01560 1.14284 70 4XX -0.03326 0.00436 -0.03261 0.04321 0.08358 71 4YY -0.02987 -0.00014 -0.04878 -0.01222 0.05290 72 4ZZ 0.08447 -0.01550 0.05877 -0.00600 -0.09391 73 4XY -0.05489 0.03025 -0.00195 -0.01909 -0.00831 74 4XZ 0.04615 -0.01057 0.01196 0.02736 -0.02409 75 4YZ -0.01031 -0.00977 -0.00615 0.03113 -0.01581 76 6 C 1S 0.00883 0.00821 0.00427 -0.01441 0.00404 77 2S 0.07090 -0.04010 -0.05463 0.12184 -0.04388 78 2PX 0.00533 -0.23499 0.25444 0.24871 0.07616 79 2PY -0.02537 0.10421 -0.05260 -0.03262 0.01892 80 2PZ -0.22391 -0.30024 0.32738 0.47768 -0.06401 81 3S -0.08124 -0.27917 0.00124 0.12016 0.22876 82 3PX 0.21764 0.60758 -0.36288 -0.47800 -0.10704 83 3PY 0.14089 -0.28913 -0.05535 -0.09085 0.40348 84 3PZ 0.34406 0.65753 -0.57987 -1.00631 0.00035 85 4XX -0.01867 -0.01437 0.07746 0.04558 0.00033 86 4YY -0.01585 -0.02037 -0.00789 0.04630 -0.02254 87 4ZZ 0.04599 0.02666 -0.07491 -0.07716 0.01936 88 4XY -0.00353 -0.01387 -0.01601 0.00536 0.02647 89 4XZ 0.00802 0.01373 0.06558 0.00291 -0.00594 90 4YZ -0.01335 -0.01681 -0.00396 0.03317 0.02360 91 7 H 1S 0.29775 0.19091 -0.17026 -0.42171 0.05813 92 2S -0.36969 -0.58029 0.69977 1.04301 -0.13141 93 8 H 1S 0.11983 0.01079 0.36799 0.09371 0.03521 94 2S 0.19866 0.50044 -0.73436 -0.54122 -0.08300 95 9 H 1S 0.42862 0.01261 0.29813 -0.10491 -0.40847 96 2S -0.78488 0.21125 -0.82782 0.01615 1.26248 97 10 H 1S -0.18316 0.14646 -0.13046 -0.12965 0.17256 98 2S 0.87662 -0.49468 0.54438 0.10747 -0.45306 99 11 H 1S 0.12668 -0.15089 -0.24315 -0.00148 -0.46082 100 2S -0.23179 0.08127 0.78219 -0.09215 0.66050 101 12 H 1S -0.18417 0.24443 0.27064 -0.39091 -0.00454 102 2S 0.60397 -0.50581 -0.84038 0.59323 -0.40556 103 13 Cl 1S 0.00205 0.00009 0.00168 0.00098 0.00779 104 2S 0.00959 -0.00281 0.00261 -0.00227 0.00843 105 2PX -0.01681 0.00672 -0.00506 0.00891 0.00310 106 2PY -0.00478 -0.00638 -0.00995 0.04128 0.01311 107 2PZ -0.00367 0.01238 0.01927 -0.01336 0.00262 108 3S 0.08117 -0.00636 0.05153 0.01722 0.22082 109 3PX 0.09507 -0.03595 0.03232 -0.04344 0.00142 110 3PY 0.02240 0.02491 0.04223 -0.18087 -0.05546 111 3PZ 0.01574 -0.05056 -0.07714 0.05528 -0.01118 112 4S -0.61999 0.14959 -0.30206 0.07084 -0.72261 113 4PX 0.31478 -0.05560 0.16409 -0.03525 0.39578 114 4PY -0.04224 0.00398 -0.02488 0.16438 0.04462 115 4PZ -0.01059 0.05978 0.14583 -0.08413 0.01624 116 5XX 0.02607 0.04491 0.07417 -0.02705 0.11844 117 5YY -0.31244 0.09155 -0.05574 -0.13038 -0.40482 118 5ZZ 0.28622 -0.13412 -0.01898 0.16268 0.31014 119 5XY -0.07509 0.06894 0.05254 -0.20216 -0.13599 120 5XZ 0.03902 0.01317 -0.30666 0.20969 0.01922 121 5YZ 0.19145 0.79419 0.02450 0.46615 -0.11116 122 14 O 1S 0.00452 0.00925 0.00302 -0.01196 -0.00688 123 2S -0.05385 0.00953 -0.10499 -0.01937 -0.11898 124 2PX -0.12515 -0.08426 -0.05165 0.08349 -0.07284 125 2PY -0.13458 0.10325 -0.00655 -0.13027 -0.14099 126 2PZ 0.00578 0.13589 -0.03145 -0.01845 0.09319 127 3S -0.06188 -0.32181 0.05621 0.37578 0.42410 128 3PX 0.25130 0.17352 0.03971 -0.04616 0.01578 129 3PY 0.31497 -0.01477 0.10643 -0.04463 0.19886 130 3PZ -0.02354 -0.12726 0.04396 0.03961 -0.10825 131 4XX -0.03454 0.02470 -0.01804 -0.04521 -0.06330 132 4YY -0.03277 -0.00775 -0.04683 0.01788 -0.02274 133 4ZZ 0.00228 0.01923 -0.02015 -0.02624 -0.04649 134 4XY 0.00956 -0.01259 -0.02802 0.01616 0.00701 135 4XZ 0.00374 0.00178 -0.01220 -0.00725 0.00457 136 4YZ -0.00226 0.00196 0.00854 -0.00470 0.00052 137 15 H 1S -0.09908 0.11310 0.08499 -0.14252 -0.09544 138 2S -0.03046 -0.21021 -0.17174 0.18560 0.03041 139 16 H 1S 0.07492 0.05873 0.37168 -0.00288 0.13241 140 2S 0.36497 -0.10824 -0.83628 -0.14726 -0.19810 141 17 H 1S 0.44634 0.07833 -0.24830 -0.22300 0.02348 142 2S -0.61693 0.19071 0.31968 0.35351 0.05783 81 82 83 84 85 V V V V V Eigenvalues -- 0.91759 0.93579 0.94396 0.95653 0.95793 1 1 C 1S 0.00279 0.01090 0.00445 -0.02315 -0.00557 2 2S -0.26836 -0.66986 -0.39717 0.58216 0.41227 3 2PX 0.19313 0.13369 0.14766 -0.10136 -0.10191 4 2PY -0.24720 -0.16357 -0.26702 0.29592 0.19264 5 2PZ -0.01120 0.15580 -0.06252 -0.05238 -0.04654 6 3S 1.15261 1.55523 0.15106 -1.37445 -0.80661 7 3PX -0.17857 -0.46949 -0.97995 -0.02761 0.11627 8 3PY 0.33810 -0.04056 0.27712 -0.34792 -0.41447 9 3PZ 0.07544 -0.12351 0.09032 0.20309 0.00516 10 4XX -0.03707 -0.06834 -0.09470 0.06607 0.05572 11 4YY 0.01457 -0.05861 0.00055 0.01241 0.04277 12 4ZZ -0.01056 0.04586 0.01749 -0.02576 -0.03627 13 4XY -0.02943 0.00455 -0.02088 -0.00329 0.02192 14 4XZ -0.00563 0.06552 0.00221 0.04390 -0.03710 15 4YZ -0.01082 -0.01444 0.06316 -0.05874 -0.00647 16 2 C 1S -0.01137 -0.00184 -0.01532 0.00234 0.00532 17 2S -0.30046 0.13722 -0.31420 -0.01211 0.03307 18 2PX -0.16057 0.06469 0.17780 0.02330 -0.03063 19 2PY 0.04660 -0.12041 -0.10064 -0.02610 0.02207 20 2PZ -0.04870 -0.04030 0.05311 -0.04947 -0.00039 21 3S 0.81014 -0.50820 0.46593 0.37832 -0.04127 22 3PX 0.74750 -0.05526 -1.08064 -0.28026 0.05545 23 3PY -0.30037 0.92311 1.10191 -0.32183 -0.05035 24 3PZ 0.07642 0.06661 -0.16413 0.05969 0.03022 25 4XX -0.01820 -0.01536 -0.04769 0.02808 0.00593 26 4YY -0.02455 0.00382 -0.04256 -0.01053 -0.00938 27 4ZZ 0.00838 0.00957 0.01767 -0.01328 -0.00188 28 4XY -0.01460 0.01301 -0.00050 -0.03708 -0.02531 29 4XZ 0.00961 -0.04636 0.00741 -0.03631 0.03147 30 4YZ -0.00479 0.01028 0.01116 0.01023 -0.01561 31 3 C 1S -0.02047 0.00911 -0.00624 0.00054 0.00260 32 2S -0.23777 0.16215 0.07091 -0.05531 -0.11098 33 2PX 0.04469 0.10346 0.13508 -0.03812 -0.02204 34 2PY 0.08639 -0.02327 0.01435 -0.00456 0.06511 35 2PZ -0.12717 -0.11825 0.12260 -0.08459 0.03473 36 3S 0.47798 0.45737 0.76484 -0.02323 0.48780 37 3PX -0.60169 -0.37263 -0.41255 0.44778 -0.06056 38 3PY -0.77960 0.25612 0.65365 -0.27526 -0.35840 39 3PZ 0.33272 0.24942 -0.28106 0.19697 -0.02613 40 4XX -0.02187 0.00932 -0.02764 -0.03208 -0.00296 41 4YY -0.04294 0.06063 0.04743 0.00885 0.01819 42 4ZZ 0.01408 -0.01797 0.00464 0.00108 -0.01603 43 4XY 0.01197 -0.00825 0.00707 0.01387 0.02594 44 4XZ -0.06160 -0.03489 0.03069 -0.02977 0.01947 45 4YZ -0.00444 -0.00698 -0.02565 -0.01910 0.02727 46 4 C 1S 0.00218 -0.00991 -0.01519 -0.00446 -0.02051 47 2S -0.16416 0.47714 0.45440 0.10321 0.57623 48 2PX 0.01451 0.08018 0.02847 0.06750 0.08788 49 2PY 0.25545 -0.30821 -0.21015 -0.08386 -0.22031 50 2PZ 0.24007 0.06569 0.02273 0.07778 0.06400 51 3S -0.03081 -1.27509 -0.85949 -0.11311 -1.45978 52 3PX -0.43144 -0.08029 0.19409 -0.46481 -0.31427 53 3PY -0.76779 0.32575 0.35558 0.15129 0.09319 54 3PZ -0.56803 -0.19912 0.09744 -0.20116 -0.18114 55 4XX -0.06082 0.04787 0.07768 0.03227 0.03408 56 4YY 0.01235 0.00605 0.02730 0.00347 0.04346 57 4ZZ 0.00729 0.00044 -0.05432 -0.01622 -0.02893 58 4XY -0.04355 0.04369 0.00128 0.00955 0.01527 59 4XZ 0.00684 0.03112 0.01874 0.01294 -0.00201 60 4YZ 0.03877 -0.01611 0.00987 0.02043 -0.05478 61 5 C 1S 0.01024 0.00947 -0.00761 0.00013 0.02837 62 2S -0.37496 0.00669 -0.10501 0.26579 -0.82003 63 2PX 0.32073 -0.14043 0.15055 -0.10626 0.27470 64 2PY 0.26795 -0.19931 0.14465 -0.16175 0.24393 65 2PZ 0.06063 0.09385 -0.11293 0.06898 0.25055 66 3S 0.68385 -0.14576 0.61926 -1.13153 1.99752 67 3PX -0.54864 0.41091 -0.36772 0.17619 -0.59196 68 3PY -0.29327 0.48856 -0.33526 0.39854 -0.20438 69 3PZ -0.01877 -0.08511 0.14373 -0.32617 -0.39248 70 4XX -0.02825 0.01707 0.02663 0.01781 -0.04767 71 4YY 0.01734 0.01245 -0.00586 0.00307 -0.04240 72 4ZZ -0.04412 -0.00933 -0.03315 -0.00058 0.00955 73 4XY 0.09466 -0.02991 0.01357 0.00443 0.05375 74 4XZ -0.01421 -0.03220 0.05338 0.01576 -0.01692 75 4YZ -0.01010 -0.05182 0.01516 -0.04478 -0.05358 76 6 C 1S -0.00469 -0.00687 0.01643 0.02500 -0.00173 77 2S -0.19151 0.10049 -0.48114 -0.84105 0.34234 78 2PX 0.47844 -0.18800 0.27091 0.32283 -0.14326 79 2PY -0.03970 0.03963 -0.05585 0.03422 0.03862 80 2PZ 0.18998 -0.00564 -0.19511 -0.24726 -0.00841 81 3S 0.42106 -0.73161 0.81981 1.97523 -0.96962 82 3PX -0.89962 0.10569 -0.37225 -0.56058 0.31384 83 3PY -0.01528 -0.33375 0.03006 -0.30938 -0.00994 84 3PZ -0.32368 0.11992 0.47410 0.37983 0.22547 85 4XX 0.07243 -0.04356 0.03853 -0.00757 0.02155 86 4YY -0.06396 -0.02571 -0.09400 -0.09743 0.02280 87 4ZZ -0.05298 0.05646 -0.00618 0.01531 -0.00596 88 4XY -0.00931 0.00905 -0.03941 0.00184 0.02381 89 4XZ -0.02314 0.00923 0.01733 0.05292 -0.01312 90 4YZ 0.00612 0.01386 -0.01209 -0.02314 -0.04210 91 7 H 1S -0.16072 0.10345 0.22058 0.50224 -0.09595 92 2S 0.39128 -0.16325 -0.63436 -1.09814 0.12889 93 8 H 1S 0.26561 -0.22336 0.36255 0.47190 -0.09351 94 2S -1.04044 0.45706 -0.78029 -1.03108 0.47322 95 9 H 1S 0.02892 0.06532 -0.13172 -0.02306 0.49315 96 2S -0.11450 -0.07879 0.15951 -0.01327 -1.09964 97 10 H 1S 0.43695 0.05837 -0.01337 -0.05234 0.53029 98 2S -1.02808 0.38370 -0.44452 0.50452 -1.09284 99 11 H 1S 0.29063 -0.33169 -0.24126 -0.04790 -0.46810 100 2S -0.79496 0.67758 0.52804 0.13141 0.72928 101 12 H 1S -0.00510 -0.19635 -0.39514 -0.14476 -0.26279 102 2S 0.12551 0.57771 0.62313 0.38298 0.61665 103 13 Cl 1S 0.00266 -0.00113 0.00366 0.00105 0.00368 104 2S -0.00166 -0.00405 -0.01083 -0.00037 -0.00091 105 2PX 0.01482 0.00687 0.02795 -0.00448 0.00341 106 2PY -0.03926 0.02020 0.01955 -0.00593 0.00165 107 2PZ -0.01102 0.00187 -0.00031 -0.00074 0.00348 108 3S 0.06127 -0.03982 0.06336 0.02992 0.09212 109 3PX -0.06813 -0.03544 -0.12470 0.03335 -0.00946 110 3PY 0.17350 -0.08690 -0.08698 0.02560 -0.00350 111 3PZ 0.04644 -0.00714 -0.00059 0.00435 -0.01585 112 4S 0.04013 0.22896 0.13527 -0.24751 -0.19708 113 4PX 0.02916 -0.09209 0.00017 0.12528 0.08546 114 4PY -0.17767 0.14043 0.13642 -0.05312 0.01522 115 4PZ -0.12467 -0.04312 0.04876 -0.03504 0.03703 116 5XX 0.05138 -0.09194 -0.08048 -0.06047 0.04477 117 5YY -0.00829 0.16609 0.16554 0.07377 -0.04582 118 5ZZ -0.03252 -0.07941 -0.08446 -0.02520 0.00646 119 5XY 0.20357 -0.04776 -0.05922 0.00648 -0.04314 120 5XZ 0.28560 0.17513 -0.18804 0.10870 -0.05316 121 5YZ -0.01616 -0.09243 0.02408 -0.01103 -0.07009 122 14 O 1S 0.00122 0.00983 0.00751 -0.00630 -0.00334 123 2S -0.09476 0.01160 0.07169 0.04722 0.12191 124 2PX -0.07769 0.10833 0.05280 0.02460 -0.01372 125 2PY 0.01195 0.00974 -0.00287 0.06249 0.07289 126 2PZ 0.22920 0.48976 -0.39761 0.24653 -0.02150 127 3S -0.00743 -0.30651 -0.38860 0.08555 -0.18061 128 3PX 0.02730 0.01774 0.15355 -0.15481 -0.03544 129 3PY 0.06864 0.02328 -0.05545 -0.15614 -0.12797 130 3PZ -0.28382 -0.59160 0.49867 -0.30205 0.01910 131 4XX -0.01915 0.03060 0.04524 0.00376 0.01974 132 4YY -0.05055 -0.00792 -0.00796 0.02046 0.03646 133 4ZZ -0.00152 0.01189 0.05051 0.00272 0.03906 134 4XY -0.02069 -0.00574 0.00369 -0.00696 0.01491 135 4XZ 0.00015 -0.01776 0.01523 -0.02128 0.00427 136 4YZ -0.00691 -0.00240 0.00840 0.00394 -0.00348 137 15 H 1S 0.06849 0.03425 0.01599 0.01953 -0.06251 138 2S -0.12332 -0.09250 -0.01019 0.12266 0.16054 139 16 H 1S 0.09875 0.49621 0.08719 -0.23838 -0.29535 140 2S -0.30786 -0.97383 -0.31258 0.61319 0.62899 141 17 H 1S 0.17544 0.11053 0.34041 -0.55883 -0.14916 142 2S -0.52722 -0.34824 -0.83724 0.89764 0.49334 86 87 88 89 90 V V V V V Eigenvalues -- 0.99101 1.01017 1.03128 1.05064 1.05285 1 1 C 1S -0.01395 -0.01744 -0.01195 0.00883 0.00903 2 2S -0.07473 -0.37171 -0.10622 0.21163 0.21666 3 2PX 0.04089 -0.06293 0.09255 -0.01615 -0.04594 4 2PY -0.16618 -0.04649 0.20463 0.07099 -0.03094 5 2PZ -0.33283 -0.09246 -0.02041 0.01892 0.08000 6 3S 2.13997 0.62186 0.62365 -0.66264 -0.17006 7 3PX 0.91168 0.67188 0.37142 -0.04123 0.28146 8 3PY 0.42689 0.32969 -0.55918 -0.07138 -0.07551 9 3PZ 1.37208 0.30857 -0.35486 -0.04261 -0.75484 10 4XX 0.07440 -0.02490 0.02663 -0.00417 0.02673 11 4YY 0.01656 -0.01727 -0.00425 0.03039 0.06357 12 4ZZ -0.06776 -0.01792 -0.04328 0.01151 -0.04837 13 4XY -0.02103 0.04008 -0.03821 -0.00926 0.01145 14 4XZ 0.07706 0.07374 -0.03348 0.01148 0.02370 15 4YZ -0.04432 0.03235 0.06683 -0.00579 0.05209 16 2 C 1S 0.01847 -0.00311 0.02004 -0.00221 -0.00189 17 2S 0.46696 0.16106 0.43848 -0.04388 -0.16506 18 2PX -0.26055 0.22005 0.01819 0.08047 -0.17213 19 2PY 0.06006 -0.11138 0.10945 0.03209 0.05115 20 2PZ 0.08656 -0.07530 -0.11193 -0.02101 -0.24922 21 3S -1.05696 -1.01289 -1.27965 0.38194 0.06970 22 3PX 2.08568 -0.60955 0.80267 -0.35536 0.51296 23 3PY -1.09099 -0.69609 0.12589 -0.11584 -0.15828 24 3PZ -0.44336 0.33347 0.47896 0.11493 1.20724 25 4XX 0.09154 -0.02564 0.08367 -0.00376 -0.00697 26 4YY 0.02757 -0.01913 0.07386 0.01361 -0.03745 27 4ZZ -0.03488 0.01844 -0.06448 0.03874 0.00998 28 4XY 0.00771 0.00904 0.07312 0.03203 -0.03867 29 4XZ -0.10976 -0.06327 0.05157 -0.01403 0.00720 30 4YZ 0.06494 0.05740 -0.01947 0.01166 0.06451 31 3 C 1S 0.00300 0.00437 0.03010 -0.06057 -0.01235 32 2S -0.00235 -0.65522 0.20672 -0.58324 0.26376 33 2PX 0.11903 -0.14849 -0.03122 0.17349 0.16461 34 2PY -0.09033 0.04061 -0.09065 -0.04476 -0.01761 35 2PZ 0.03641 0.13388 0.11522 0.03671 0.30197 36 3S -0.55673 0.67633 -1.13204 1.81575 -0.41540 37 3PX -0.67759 0.77753 -0.54723 0.52656 -0.45347 38 3PY -0.97854 -0.10095 0.74564 -0.17881 -0.08662 39 3PZ -0.06819 -0.52326 -0.39526 -0.14841 -1.19837 40 4XX 0.02008 -0.02770 0.11590 -0.25923 -0.00781 41 4YY -0.00828 -0.04115 0.00465 -0.03006 0.00449 42 4ZZ -0.01260 -0.00326 -0.06545 0.10999 0.02568 43 4XY -0.00110 -0.02437 -0.02302 0.03514 0.01312 44 4XZ -0.01796 0.02291 0.03126 -0.00529 0.05020 45 4YZ -0.12679 -0.05569 0.03975 -0.00172 -0.03462 46 4 C 1S 0.00926 -0.00761 -0.01497 0.00019 0.01350 47 2S 0.26058 -0.43985 -0.15041 -0.05922 0.36926 48 2PX 0.23302 0.03402 -0.05267 -0.17305 0.00402 49 2PY -0.25494 0.04723 -0.06306 0.12671 -0.09977 50 2PZ -0.17091 -0.18719 0.10392 -0.11383 -0.08724 51 3S -1.48899 0.47748 0.60965 -0.18731 -0.94727 52 3PX -0.86542 0.05127 0.76514 0.16198 0.03109 53 3PY 0.10419 0.21506 0.29079 -0.29749 0.27390 54 3PZ 0.87406 0.83852 -0.16830 0.36393 0.88902 55 4XX -0.02603 -0.03471 -0.00260 0.03821 0.04955 56 4YY 0.03397 -0.06578 0.03186 -0.09209 0.05761 57 4ZZ 0.01583 0.02076 -0.06247 0.03804 -0.04615 58 4XY 0.00369 0.00006 -0.00990 0.01647 -0.03540 59 4XZ 0.05695 -0.05192 -0.03991 -0.01364 -0.04875 60 4YZ 0.09145 0.06564 -0.01925 0.00994 0.05345 61 5 C 1S 0.01076 -0.00949 -0.02292 0.01865 -0.00127 62 2S 0.07975 -0.57365 -0.40899 0.07252 0.27336 63 2PX -0.09339 0.00655 0.05458 0.01102 0.01788 64 2PY -0.18255 0.17366 0.09055 0.09789 0.04990 65 2PZ 0.08855 0.01098 -0.03264 -0.00155 -0.00934 66 3S -0.64391 1.18056 1.29795 -0.00051 0.01132 67 3PX 0.80290 0.35720 -0.30511 0.15808 0.11475 68 3PY 0.56904 -0.65469 -0.59168 -0.14603 -0.23221 69 3PZ -0.60356 -0.06849 0.06512 0.08774 -0.34612 70 4XX 0.01320 -0.08541 -0.03740 0.00941 0.01559 71 4YY 0.07287 0.00562 -0.05041 0.01561 0.05995 72 4ZZ -0.07420 -0.01072 0.01322 0.01674 -0.02300 73 4XY 0.02542 -0.00556 0.00930 -0.02079 0.02991 74 4XZ -0.05058 0.01496 0.04682 0.01568 0.09266 75 4YZ -0.05064 -0.05357 0.04590 -0.03052 0.06561 76 6 C 1S -0.01185 -0.02398 -0.01890 0.00049 0.00186 77 2S 0.01998 -0.49588 -0.39099 0.21935 0.20393 78 2PX 0.05430 0.18801 -0.01285 0.05691 0.08453 79 2PY 0.00979 -0.05966 -0.01460 0.03131 -0.05232 80 2PZ 0.01893 0.04421 -0.03647 0.00861 0.00809 81 3S 0.17308 1.55567 0.69193 -0.21770 0.15625 82 3PX -0.71674 -1.00316 0.04831 -0.12654 -0.19902 83 3PY -0.46896 0.26526 0.22427 -0.02013 0.17257 84 3PZ -0.30070 -0.43352 0.34354 -0.16314 0.29172 85 4XX -0.03931 -0.10040 -0.00733 -0.00153 0.04470 86 4YY -0.02728 -0.05391 -0.02990 0.01006 0.00434 87 4ZZ 0.05453 0.06960 -0.04874 0.03443 -0.00259 88 4XY 0.03076 0.00634 -0.04980 0.01344 -0.03003 89 4XZ -0.05515 -0.05720 0.00906 -0.02218 -0.11010 90 4YZ 0.02820 -0.01579 -0.01647 0.00291 -0.01297 91 7 H 1S 0.04414 0.14546 -0.13808 0.04720 -0.14722 92 2S -0.05542 -0.31184 -0.25741 0.11168 0.02407 93 8 H 1S -0.29804 -0.40915 0.04943 -0.08674 -0.03650 94 2S -0.05692 -0.54426 -0.22943 0.09383 -0.05781 95 9 H 1S -0.13412 0.10043 -0.04349 0.14796 -0.21773 96 2S 0.00967 -0.34418 -0.26790 -0.00513 0.11247 97 10 H 1S 0.36106 0.03832 -0.24421 0.10159 -0.05030 98 2S 0.30725 -0.52803 -0.42738 -0.07113 0.04029 99 11 H 1S 0.15050 0.21283 -0.10841 0.03773 0.20958 100 2S 0.63363 -0.07285 -0.19487 0.02575 0.34834 101 12 H 1S -0.19655 -0.02832 -0.12514 0.02816 -0.23353 102 2S 0.05863 -0.49938 0.19892 -0.31082 0.18530 103 13 Cl 1S -0.00113 -0.00299 -0.01096 0.01410 0.00884 104 2S -0.00230 0.01338 -0.01140 0.00734 -0.00220 105 2PX 0.00778 -0.04179 0.00517 0.03849 0.03081 106 2PY -0.02113 0.00736 0.04328 0.01318 -0.01856 107 2PZ 0.00242 0.00602 -0.00031 0.00220 0.00976 108 3S -0.03657 -0.03476 -0.31051 0.39064 0.21359 109 3PX -0.04681 0.21242 -0.03167 -0.16387 -0.16163 110 3PY 0.10139 -0.03948 -0.20197 -0.07161 0.09729 111 3PZ -0.01146 -0.02658 0.00013 -0.00929 -0.04980 112 4S 0.33338 -0.47707 0.98129 -1.12239 -0.07351 113 4PX -0.14927 0.10948 -0.45688 0.92162 0.06798 114 4PY -0.07965 0.00230 0.39263 0.11136 -0.18453 115 4PZ 0.02559 0.14304 0.04448 0.05581 0.28126 116 5XX 0.05743 0.10537 0.24743 -0.68864 -0.05148 117 5YY 0.01209 -0.05269 0.00217 0.50546 -0.07436 118 5ZZ -0.06800 -0.07030 -0.28815 0.19594 0.17227 119 5XY 0.19922 -0.31290 -0.06404 -0.06657 0.22190 120 5XZ -0.03672 -0.21078 -0.13841 -0.08030 -0.46475 121 5YZ 0.14846 0.09759 -0.05731 -0.00367 0.06316 122 14 O 1S -0.00614 -0.00870 -0.00159 0.00841 -0.00294 123 2S -0.36031 0.17751 -0.61824 -0.01238 0.10947 124 2PX -0.04936 0.27234 -0.15224 -0.23290 0.00814 125 2PY -0.11952 0.00849 -0.29992 -0.27557 0.14060 126 2PZ -0.23388 0.12612 0.20457 0.05565 0.37731 127 3S 0.78464 0.15285 1.25389 0.11236 -0.28268 128 3PX -0.24510 -0.53670 0.19094 0.24237 -0.07940 129 3PY 0.30995 -0.26673 0.62063 0.43000 -0.21048 130 3PZ 0.36379 -0.20031 -0.36134 -0.09055 -0.71097 131 4XX -0.09614 0.03753 -0.14045 0.06359 -0.00297 132 4YY -0.07478 0.08834 -0.13349 0.00042 0.01260 133 4ZZ -0.15823 0.01151 -0.27536 -0.06929 0.08528 134 4XY -0.04788 0.02179 -0.05569 -0.00140 0.00530 135 4XZ -0.02728 -0.03745 -0.00786 -0.01829 -0.06301 136 4YZ 0.03408 -0.00075 -0.03332 -0.00150 -0.04474 137 15 H 1S 0.19777 -0.16150 0.45885 0.35156 -0.15202 138 2S -0.36498 0.61539 -1.11400 -0.41047 0.27129 139 16 H 1S 0.06210 0.01127 -0.21385 0.01177 -0.15028 140 2S 0.51511 0.04126 0.21732 0.09368 0.01838 141 17 H 1S -0.23562 -0.07025 0.13102 0.00073 0.14388 142 2S -0.60562 -0.35240 0.09705 0.18649 0.20993 91 92 93 94 95 V V V V V Eigenvalues -- 1.14545 1.16126 1.21740 1.24390 1.33995 1 1 C 1S 0.00738 0.00513 0.04847 -0.03282 -0.00232 2 2S 0.28933 0.19733 0.65214 -0.68500 -0.35794 3 2PX -0.01664 0.13620 0.14550 -0.03103 -0.21389 4 2PY -0.06572 -0.09679 -0.00625 0.22754 -0.08708 5 2PZ 0.03817 -0.00895 0.04316 -0.02012 0.03789 6 3S -1.65405 0.24748 -1.64770 1.42914 -0.77273 7 3PX -1.24144 -1.23534 -0.09096 -0.76323 -0.13355 8 3PY 0.12228 -0.70806 -0.76652 -0.65352 0.19051 9 3PZ -0.06409 -0.17321 0.02197 -0.01327 -0.32133 10 4XX -0.08235 0.05121 0.11943 -0.00899 0.01530 11 4YY 0.06314 0.03747 -0.02416 -0.06289 -0.07727 12 4ZZ 0.03214 -0.04526 0.01758 -0.00579 0.00799 13 4XY 0.03035 -0.00687 0.04479 -0.00763 0.06394 14 4XZ 0.01039 -0.02765 0.02144 -0.03167 0.00222 15 4YZ -0.03062 0.02715 0.05825 0.04698 0.02916 16 2 C 1S -0.02574 0.00817 0.03020 0.00747 0.04180 17 2S -0.38846 0.57643 0.83179 0.05382 0.60258 18 2PX 0.40543 -0.08004 0.07695 0.01013 0.03996 19 2PY -0.03212 -0.35728 -0.21003 -0.00497 -0.29633 20 2PZ -0.01553 -0.01455 0.02099 0.00601 0.00235 21 3S 2.20607 -0.34787 -5.37196 -1.31338 -3.80203 22 3PX -2.05070 0.06403 -0.83732 -1.46920 -2.37121 23 3PY 0.59271 1.86059 3.11605 -0.62209 3.10846 24 3PZ 0.11137 0.14118 -0.19700 0.00388 0.01701 25 4XX -0.09415 0.03535 0.12221 0.03044 0.04101 26 4YY 0.02890 0.03948 -0.11971 -0.07055 0.05802 27 4ZZ 0.03822 -0.04036 0.02952 -0.00022 -0.06340 28 4XY 0.06748 -0.06652 0.02437 -0.06364 0.04163 29 4XZ -0.01485 0.02696 0.00034 0.03391 -0.00327 30 4YZ 0.03262 0.01023 -0.00972 -0.01946 0.01149 31 3 C 1S 0.02175 -0.01490 -0.04410 -0.02070 -0.02680 32 2S -0.24250 -0.41101 -1.14060 -0.30859 -0.48322 33 2PX -0.23340 -0.19288 0.37218 -0.54206 -0.28586 34 2PY -0.05591 0.23728 -0.24900 -0.20071 -0.26821 35 2PZ 0.02803 0.02682 -0.00586 0.00289 0.02840 36 3S 0.63218 2.80150 5.59411 1.14093 4.02790 37 3PX 0.48483 -0.18503 -2.53349 2.67842 1.12231 38 3PY 0.07421 -1.15074 2.97847 1.40788 3.63388 39 3PZ -0.17525 -0.18420 -0.00272 -0.02139 -0.23143 40 4XX 0.02010 -0.09923 -0.05404 -0.14741 -0.10091 41 4YY -0.01516 0.04732 -0.04731 0.07305 0.06406 42 4ZZ -0.00404 -0.02880 0.04924 0.01024 -0.01486 43 4XY 0.01169 -0.03520 -0.08676 0.04370 -0.02562 44 4XZ -0.00008 -0.00640 0.00631 -0.01177 -0.01992 45 4YZ -0.03135 -0.02197 0.03549 0.02342 -0.05696 46 4 C 1S 0.02810 -0.02601 -0.00728 0.01322 -0.02608 47 2S 0.70495 -0.54594 0.02482 0.41785 -0.22382 48 2PX 0.18149 -0.05550 0.01671 -0.02036 -0.00412 49 2PY 0.13215 0.00802 -0.09731 0.21916 0.03294 50 2PZ -0.07458 -0.01952 0.03683 0.02206 0.01039 51 3S -0.98866 1.01259 -0.15381 0.66053 1.86651 52 3PX -0.91741 -1.50490 0.49665 -0.00989 0.73170 53 3PY -0.00907 -0.95851 -0.49835 0.31760 0.31602 54 3PZ 0.26026 0.29053 -0.29314 -0.08304 0.11726 55 4XX 0.03814 -0.00818 -0.07232 0.04600 -0.06920 56 4YY 0.06018 -0.05749 0.02841 0.05035 0.04601 57 4ZZ 0.01191 -0.02055 0.03166 -0.02825 -0.01445 58 4XY -0.01612 -0.02548 -0.11143 0.05453 -0.01100 59 4XZ 0.00943 0.01175 0.03606 -0.01497 0.08447 60 4YZ 0.02192 0.03418 -0.06320 0.00173 0.01973 61 5 C 1S 0.02930 0.02342 0.01785 0.01060 -0.01643 62 2S 0.71382 0.31562 0.35299 0.15855 -0.33221 63 2PX 0.06931 -0.08266 0.14195 -0.02107 -0.07135 64 2PY 0.05671 -0.19529 0.02045 0.02179 -0.11618 65 2PZ 0.05377 0.08785 -0.04344 0.03430 -0.01824 66 3S -1.65195 -1.48076 -0.19618 -0.61561 0.52516 67 3PX -0.01202 -0.56705 -0.44993 0.04750 0.19138 68 3PY 0.18309 1.40704 -0.32251 0.06259 0.24247 69 3PZ -0.23350 -1.14849 0.64987 -0.48430 -0.26957 70 4XX 0.04362 0.02330 0.06166 0.00219 0.02683 71 4YY 0.07528 0.07851 -0.09163 0.04450 -0.09038 72 4ZZ -0.01256 -0.06085 0.10777 -0.01909 0.01904 73 4XY 0.01511 0.11144 0.04213 0.03306 0.05271 74 4XZ 0.01569 0.01492 -0.01387 0.02735 -0.07237 75 4YZ 0.01338 0.03603 0.11826 0.00312 0.04836 76 6 C 1S 0.02971 0.02132 0.00871 0.00286 -0.02845 77 2S 0.60628 0.38525 0.23683 0.01620 -0.51781 78 2PX 0.13045 -0.16258 0.12565 -0.19683 -0.09529 79 2PY 0.04450 0.01734 -0.09915 0.08506 -0.01982 80 2PZ -0.01618 -0.10304 -0.02778 -0.07072 0.01149 81 3S -0.99599 -1.69030 -0.49339 -0.73255 1.12970 82 3PX -0.18115 0.63788 -0.09597 0.40043 0.41902 83 3PY -0.47066 -0.82746 0.50599 -1.01680 0.12227 84 3PZ -0.04441 1.27492 -0.25316 0.63725 0.24221 85 4XX 0.05745 0.15244 -0.05126 0.04753 -0.06686 86 4YY 0.02762 -0.02511 0.11490 -0.04170 0.06193 87 4ZZ 0.02684 -0.08204 -0.03370 -0.02244 -0.06492 88 4XY 0.01834 -0.04724 -0.07116 -0.04510 -0.05040 89 4XZ -0.06396 -0.04367 0.04102 0.01313 0.06390 90 4YZ 0.01352 0.00117 -0.09235 0.02657 -0.09326 91 7 H 1S 0.09231 -0.28824 0.14258 -0.13863 -0.16833 92 2S 0.25457 -0.10814 0.21338 -0.23153 -0.24191 93 8 H 1S 0.06816 0.36066 0.04828 0.13558 0.00146 94 2S 0.07708 0.41300 -0.07221 0.35472 -0.00259 95 9 H 1S 0.03532 -0.25988 0.20795 -0.04643 -0.15315 96 2S 0.30758 -0.16347 0.23519 -0.09228 -0.18933 97 10 H 1S 0.21003 0.31740 -0.18802 0.12365 0.01584 98 2S 0.23590 0.42924 -0.07643 0.06728 0.12382 99 11 H 1S 0.21548 -0.01674 -0.13590 0.06470 -0.12001 100 2S 0.37195 -0.27424 -0.14096 0.05815 -0.10191 101 12 H 1S 0.09489 -0.19608 -0.00188 0.05437 -0.14657 102 2S 0.14121 -0.43829 -0.04441 0.19573 -0.09207 103 13 Cl 1S -0.02261 -0.00223 0.00203 0.00335 -0.00305 104 2S -0.00996 -0.00072 -0.00912 0.02225 0.01249 105 2PX -0.05930 -0.01654 0.01989 -0.04813 -0.02964 106 2PY 0.01618 -0.01472 0.00449 0.00324 0.04051 107 2PZ -0.00048 -0.00030 0.00208 0.00045 -0.00478 108 3S -0.60470 -0.04832 0.03105 0.16183 -0.03513 109 3PX 0.32517 0.10660 -0.09411 0.27388 0.17051 110 3PY -0.08566 0.04574 -0.01808 -0.00707 -0.18728 111 3PZ 0.00294 0.00083 -0.00842 -0.00229 0.02038 112 4S 0.77010 -0.22069 0.62169 -1.60579 -0.70061 113 4PX -0.57893 0.13655 -0.37435 0.72816 0.39971 114 4PY 0.19276 0.11843 -0.21233 -0.50130 -0.18973 115 4PZ 0.02449 0.04047 -0.01803 0.06262 0.02873 116 5XX 0.31787 -0.06359 0.17974 -0.09742 -0.10006 117 5YY 0.03451 0.13671 -0.05862 -0.00572 0.08403 118 5ZZ -0.44966 -0.11835 -0.13665 0.07621 -0.01908 119 5XY -0.08520 -0.38473 0.23696 0.39529 0.36593 120 5XZ -0.03312 -0.05299 0.03471 -0.04176 -0.04830 121 5YZ -0.01740 -0.00357 -0.00711 0.02207 0.01406 122 14 O 1S 0.01292 0.00229 0.01019 -0.01169 -0.01125 123 2S 0.22034 -0.11990 0.14426 0.06802 0.13894 124 2PX -0.22183 0.10076 0.20606 0.46818 -0.48205 125 2PY -0.17524 0.10349 0.03592 -0.19602 0.02512 126 2PZ 0.05877 0.02812 -0.00487 -0.02211 0.01084 127 3S -0.42235 -0.31975 -0.55102 0.47010 -0.01200 128 3PX 0.69309 0.03936 -0.31362 -1.27779 1.55591 129 3PY 0.27602 -0.14851 -0.22407 -0.08460 -0.36978 130 3PZ -0.11368 -0.08557 0.03613 0.06530 -0.04527 131 4XX 0.11135 -0.03594 0.01837 0.04605 0.04581 132 4YY 0.03895 -0.09051 0.12847 0.09628 -0.01276 133 4ZZ 0.03680 0.03187 -0.00644 -0.11866 0.03484 134 4XY 0.07340 -0.02066 -0.03806 -0.09192 0.16522 135 4XZ -0.02896 -0.01110 0.00568 0.01007 0.00660 136 4YZ -0.01075 -0.01584 0.00487 -0.00791 -0.02761 137 15 H 1S 0.09796 0.00787 0.03940 0.09724 -0.49288 138 2S -0.34070 -0.06973 0.38444 0.92349 -0.34701 139 16 H 1S 0.00258 -0.07626 0.25474 -0.16367 -0.05040 140 2S -0.10765 0.03678 0.31724 -0.15140 -0.25402 141 17 H 1S -0.00966 0.14231 0.27119 -0.02788 -0.03106 142 2S 0.07685 0.00643 0.37552 -0.10647 -0.06825 96 97 98 99 100 V V V V V Eigenvalues -- 1.36449 1.44281 1.50711 1.52488 1.55939 1 1 C 1S 0.00064 0.02007 0.00326 0.05879 -0.03459 2 2S -0.03891 0.29151 0.16046 0.90743 -0.44702 3 2PX 0.01324 -0.07128 -0.04818 -0.04204 -0.00273 4 2PY 0.03483 0.00791 -0.14731 -0.18952 -0.09359 5 2PZ -0.02191 0.00888 -0.11632 -0.01362 -0.00682 6 3S -0.10792 -1.20892 -0.29778 -2.90445 2.29868 7 3PX 0.07485 -0.03161 -0.50776 -1.06422 1.05401 8 3PY -0.00077 0.16657 0.10609 0.29483 0.57050 9 3PZ 0.07134 -0.29163 1.06772 0.19079 0.18070 10 4XX -0.00215 -0.00410 -0.00255 -0.00630 0.16495 11 4YY 0.03555 0.18928 0.00537 -0.03650 -0.34882 12 4ZZ -0.03942 -0.15295 0.01005 0.10321 0.12554 13 4XY 0.00167 0.06023 -0.01464 0.04372 0.20568 14 4XZ 0.12700 0.42097 -0.02254 -0.11343 -0.01345 15 4YZ -0.04093 0.12720 -0.04206 -0.01710 0.10486 16 2 C 1S 0.00696 -0.01799 0.00348 -0.03389 -0.01552 17 2S 0.14330 -0.28769 0.12646 -0.42068 -0.40834 18 2PX -0.01642 0.00100 0.02311 0.05176 -0.07899 19 2PY -0.03441 0.05479 -0.10487 -0.06402 0.11926 20 2PZ 0.03276 0.04522 0.01542 -0.05054 0.00412 21 3S -0.79328 1.55349 -0.98364 2.70732 3.88212 22 3PX -0.08479 -0.38463 -1.00370 -1.43484 2.90578 23 3PY 0.50043 -0.74979 0.90090 0.24437 -2.50797 24 3PZ -0.16364 -0.14161 -0.55532 0.20831 -0.02450 25 4XX -0.00134 -0.02896 0.00711 -0.03911 -0.00095 26 4YY -0.02089 0.02126 0.00134 -0.01553 -0.00659 27 4ZZ 0.02123 -0.00517 -0.02202 0.07150 0.03157 28 4XY -0.00653 -0.03471 -0.01412 -0.05682 -0.08698 29 4XZ -0.20277 -0.41949 0.17424 0.02942 0.05152 30 4YZ -0.45278 0.15038 0.15020 -0.20682 0.01289 31 3 C 1S -0.01099 0.01286 -0.00777 0.04462 0.02589 32 2S -0.14621 0.23618 -0.16527 0.44945 0.42669 33 2PX 0.01341 -0.11846 -0.03687 -0.09698 0.02313 34 2PY 0.01094 -0.02927 -0.14222 -0.24720 0.13297 35 2PZ -0.04730 -0.03306 -0.03339 -0.02756 -0.00777 36 3S 1.02865 -1.43239 1.07569 -2.69404 -3.66859 37 3PX -0.35338 0.95958 0.25284 1.68433 0.14732 38 3PY 0.16999 -0.10728 1.44208 1.67363 -3.64512 39 3PZ -0.04242 0.49739 0.37466 -0.31775 0.17947 40 4XX -0.01455 -0.01505 -0.03475 0.01212 0.06089 41 4YY 0.02555 0.01126 0.02893 0.03008 -0.02418 42 4ZZ -0.02597 -0.00472 -0.00480 -0.03580 -0.05114 43 4XY -0.01670 0.02445 0.00106 0.01206 0.02134 44 4XZ -0.14206 0.07141 0.39925 -0.14214 0.06591 45 4YZ 0.30957 -0.19490 0.19691 0.08624 0.06424 46 4 C 1S 0.01020 -0.01557 0.00126 -0.07533 -0.01352 47 2S 0.22160 -0.17711 -0.08266 -1.10498 -0.15979 48 2PX -0.06989 0.01722 0.06796 0.16480 -0.02916 49 2PY 0.00109 0.05823 -0.07604 -0.07993 -0.06914 50 2PZ 0.02651 0.10270 -0.00874 -0.05876 -0.00749 51 3S -0.59524 0.98205 0.02809 3.98959 -0.12229 52 3PX 0.02632 0.04471 0.66497 0.47465 -1.45787 53 3PY -0.11333 0.10902 0.31533 1.11354 -0.21873 54 3PZ 0.03688 -0.79403 0.24230 0.66860 0.05606 55 4XX 0.06621 -0.02223 0.09346 -0.05169 -0.04257 56 4YY 0.02519 -0.00343 0.03057 -0.01301 0.16994 57 4ZZ -0.06535 0.00631 -0.12991 -0.01851 -0.12251 58 4XY -0.05663 0.04985 -0.07800 0.09244 -0.14562 59 4XZ -0.19702 0.05466 -0.39279 0.00987 -0.06704 60 4YZ -0.06567 -0.04898 -0.24185 0.07195 -0.06532 61 5 C 1S 0.02930 -0.04827 -0.04529 -0.05218 0.05208 62 2S 0.40814 -0.52086 -0.50151 -0.79644 0.56352 63 2PX -0.01190 -0.02688 -0.09806 -0.18029 -0.05402 64 2PY -0.03608 0.02121 -0.06133 -0.12706 -0.10321 65 2PZ 0.03570 -0.05383 -0.02153 0.05677 0.00039 66 3S -1.35672 1.83542 1.55821 1.80067 -2.57982 67 3PX 0.36611 -0.78768 0.66427 0.06884 -0.02218 68 3PY -0.42198 0.59294 0.07963 1.06230 0.28796 69 3PZ -0.33683 0.54124 -0.03345 -0.42211 -0.67113 70 4XX -0.03660 -0.02713 -0.13714 -0.05022 0.03707 71 4YY 0.09521 -0.07789 0.14169 0.02513 -0.07763 72 4ZZ 0.00279 0.04271 -0.05913 -0.05918 0.09070 73 4XY 0.07687 0.09219 0.10499 -0.07590 0.26590 74 4XZ 0.15923 0.04005 0.34476 -0.10668 0.04856 75 4YZ -0.01665 0.11396 -0.01980 -0.06996 0.23004 76 6 C 1S -0.04488 0.02674 0.02254 0.04841 -0.02927 77 2S -0.46063 0.38734 0.33071 0.63004 -0.27241 78 2PX 0.02161 -0.07358 0.01882 0.13979 0.08598 79 2PY -0.02987 0.03233 0.01694 0.06219 -0.03839 80 2PZ 0.06593 -0.01569 0.03263 0.00748 -0.01728 81 3S 1.78624 -1.44997 -1.13085 -1.74790 1.39256 82 3PX -0.06861 0.24240 -0.48886 -0.37836 -0.20478 83 3PY -0.41793 0.99798 -0.30926 0.41700 -0.43852 84 3PZ -0.29506 0.51457 -0.28025 0.24414 -0.25225 85 4XX 0.02238 0.12527 0.09380 0.00624 -0.17530 86 4YY -0.10111 -0.07167 -0.14718 0.01979 0.21795 87 4ZZ 0.01044 -0.00820 0.09505 0.04055 -0.06672 88 4XY -0.01332 -0.17070 0.02328 0.04710 -0.21266 89 4XZ -0.15278 -0.22118 -0.11008 0.02519 0.09491 90 4YZ -0.01050 -0.23484 0.03581 0.03421 -0.23192 91 7 H 1S -0.19072 -0.01272 0.12540 0.17661 -0.05253 92 2S -0.04560 0.05412 0.18655 0.13301 -0.07876 93 8 H 1S -0.18727 0.09402 -0.04122 0.16167 -0.12693 94 2S -0.24076 0.21059 -0.03389 -0.06445 -0.19918 95 9 H 1S 0.05391 -0.14747 -0.24348 -0.30114 0.02729 96 2S 0.05530 -0.05937 -0.10440 -0.45075 0.01723 97 10 H 1S 0.05843 -0.23078 -0.13521 -0.01471 0.27622 98 2S 0.15741 -0.22208 0.02254 0.27435 0.36362 99 11 H 1S 0.04807 -0.15311 0.03141 -0.16506 -0.02465 100 2S -0.02262 -0.22231 0.10954 0.02098 0.06310 101 12 H 1S -0.00384 0.06269 -0.04759 -0.38568 -0.09638 102 2S 0.13156 0.17307 -0.07865 -0.45683 -0.01036 103 13 Cl 1S 0.00010 -0.00032 0.00008 -0.00104 0.00227 104 2S -0.00205 0.00268 0.00216 -0.00095 0.00547 105 2PX 0.00281 -0.00750 -0.00371 -0.00374 0.00333 106 2PY 0.00024 0.00359 0.01613 0.02488 -0.03208 107 2PZ 0.00106 0.00316 0.00207 -0.00595 0.00231 108 3S -0.00068 -0.00129 0.01093 -0.03331 0.06869 109 3PX -0.00981 0.04156 0.02384 0.02722 -0.03820 110 3PY -0.00326 -0.01649 -0.07360 -0.10927 0.15268 111 3PZ -0.01322 -0.00315 0.01199 0.01723 -0.00832 112 4S 0.05911 -0.26562 -0.16554 -0.20428 -0.05112 113 4PX -0.01143 0.13024 0.09787 0.03859 0.03079 114 4PY 0.01880 -0.01846 -0.05580 -0.10426 0.08784 115 4PZ 0.05510 -0.10220 -0.15114 0.06317 -0.01690 116 5XX 0.00179 -0.02206 -0.02620 0.07138 -0.02833 117 5YY 0.01876 -0.00918 0.00650 -0.08588 -0.01009 118 5ZZ -0.02967 0.03221 0.01094 0.01992 0.07197 119 5XY -0.00853 0.01745 0.11292 0.15806 -0.21237 120 5XZ -0.10495 0.14428 0.22554 -0.11068 0.03285 121 5YZ -0.00018 -0.02007 -0.02415 0.02917 -0.00677 122 14 O 1S -0.00579 0.00030 -0.00434 0.02944 0.03108 123 2S -0.09306 0.07299 0.01125 0.60310 0.61870 124 2PX -0.06867 0.02490 -0.04229 0.05465 -0.08861 125 2PY 0.05477 -0.06293 -0.03109 -0.23739 -0.16467 126 2PZ 0.00221 -0.00191 -0.04572 0.05793 -0.00710 127 3S 0.20327 -0.03599 0.07723 -1.50302 -1.66571 128 3PX 0.23066 -0.11355 0.20764 -0.05568 -0.17378 129 3PY -0.13876 0.11723 -0.09370 0.57272 0.81386 130 3PZ 0.16932 0.07574 0.10757 -0.09043 0.00648 131 4XX -0.02453 0.03268 0.02201 0.24899 0.14673 132 4YY -0.02940 0.02310 -0.03384 0.16136 0.33593 133 4ZZ -0.02207 -0.01748 0.01172 0.02255 -0.03949 134 4XY 0.03885 -0.00195 0.03503 0.00532 -0.09926 135 4XZ 0.26857 -0.02619 -0.11073 0.09182 -0.00910 136 4YZ 0.29359 0.16711 -0.08034 0.07900 -0.02340 137 15 H 1S -0.07799 0.05287 -0.07757 0.17042 0.18835 138 2S -0.11379 0.06895 -0.01498 0.24136 0.09254 139 16 H 1S -0.00207 -0.00598 0.17231 0.23990 -0.05077 140 2S -0.01048 0.05922 0.35271 0.25161 -0.17373 141 17 H 1S -0.00507 0.10658 -0.14889 0.18906 -0.14065 142 2S 0.05171 0.09520 -0.34237 0.01536 -0.29219 101 102 103 104 105 V V V V V Eigenvalues -- 1.64354 1.67212 1.72123 1.72876 1.77226 1 1 C 1S 0.08792 -0.01545 -0.02501 -0.08567 -0.01872 2 2S 1.22321 -0.17195 -0.21565 -0.85574 -0.41168 3 2PX 0.23600 -0.01525 0.06108 0.29353 0.00130 4 2PY 0.05407 -0.04434 -0.00550 -0.02930 0.14607 5 2PZ -0.01802 -0.06627 -0.06292 0.00368 0.02740 6 3S -4.18837 1.11048 1.50113 5.16161 0.35902 7 3PX 0.16699 0.20732 0.14013 0.48440 -0.41640 8 3PY 0.90165 0.04878 -0.28947 -0.94490 -0.41013 9 3PZ -0.36093 0.38422 0.36578 -0.08291 -0.20505 10 4XX -0.15049 -0.01913 0.00590 -0.00405 -0.08612 11 4YY 0.13703 0.01161 0.01194 0.00762 0.11385 12 4ZZ 0.09088 0.01158 -0.03060 -0.03117 -0.03329 13 4XY 0.02812 0.07143 0.10015 0.27678 0.14796 14 4XZ 0.02061 -0.11585 0.15462 -0.03655 0.11713 15 4YZ -0.04835 -0.03887 0.00588 0.06872 -0.00472 16 2 C 1S -0.02722 -0.00400 0.00567 0.03063 -0.01130 17 2S -0.04469 0.04439 0.10785 0.48983 -0.22639 18 2PX -0.21188 0.03016 -0.07101 -0.28916 0.06211 19 2PY 0.04973 0.00566 0.01969 0.04655 0.08344 20 2PZ 0.01097 -0.04709 0.01563 -0.00559 0.00209 21 3S 2.53594 0.33771 -0.35023 -2.07066 -0.44561 22 3PX 0.56607 -0.15261 1.10513 3.98704 -1.63794 23 3PY -0.57096 -1.68999 0.08683 1.22928 -0.69549 24 3PZ 0.00112 0.27695 -0.05521 0.01534 0.03215 25 4XX -0.25023 -0.04299 -0.05350 -0.23745 -0.06319 26 4YY 0.12821 -0.03341 0.04625 0.21956 0.11286 27 4ZZ 0.13622 0.06762 -0.00261 -0.02880 -0.09935 28 4XY -0.00214 -0.00659 -0.02763 -0.05863 0.08387 29 4XZ 0.02696 -0.01740 0.10827 -0.03962 -0.03878 30 4YZ 0.04690 -0.12715 -0.03333 -0.02435 0.03128 31 3 C 1S 0.00423 -0.02370 -0.00399 -0.00730 0.00628 32 2S 0.17796 -0.13626 -0.04575 -0.14636 0.25512 33 2PX -0.15672 -0.20596 0.07471 0.29825 -0.09100 34 2PY -0.16075 0.03608 -0.02764 -0.13283 -0.11086 35 2PZ 0.03792 -0.04209 0.01501 -0.00336 0.00685 36 3S -0.92793 0.54119 0.30225 1.30860 -1.66174 37 3PX 0.55942 1.08999 -0.84616 -3.34492 1.97742 38 3PY -0.97970 -1.83938 -0.50352 -0.73935 1.83571 39 3PZ 0.03115 -0.14529 -0.05598 -0.04267 -0.02393 40 4XX -0.06001 0.07097 -0.03680 -0.15456 0.11385 41 4YY -0.01198 -0.09057 -0.01486 0.03313 -0.02229 42 4ZZ 0.05048 0.03169 0.04653 0.10855 -0.11983 43 4XY -0.12888 -0.05407 -0.05854 -0.23120 -0.22108 44 4XZ 0.06365 -0.00072 0.07487 0.01150 0.02516 45 4YZ -0.03139 0.05556 -0.11229 0.05966 0.01426 46 4 C 1S 0.03672 0.08401 0.02161 0.04075 -0.09918 47 2S 0.49764 0.94305 0.24183 0.51695 -1.27921 48 2PX 0.05156 0.19578 0.02116 -0.02002 0.24195 49 2PY 0.08489 -0.01244 -0.01051 0.00585 0.05526 50 2PZ 0.05874 -0.07800 -0.03034 -0.00016 -0.00499 51 3S -1.47002 -4.22796 -1.38682 -3.01994 5.52564 52 3PX -0.17725 -0.21878 0.02461 0.14455 -0.56999 53 3PY -0.23505 -0.36508 -0.32869 -1.11040 1.23222 54 3PZ -0.12163 0.93654 0.14567 0.22698 -0.03047 55 4XX 0.05399 -0.07271 0.01670 0.12838 0.25883 56 4YY 0.03962 0.18144 -0.06237 -0.32088 -0.14749 57 4ZZ -0.03812 -0.04890 0.06050 0.22499 -0.14373 58 4XY -0.18965 -0.26448 -0.00179 0.07838 -0.19203 59 4XZ 0.04180 0.05076 0.05084 -0.10133 -0.06040 60 4YZ -0.03510 -0.09697 0.02842 0.03065 -0.06265 61 5 C 1S 0.00704 -0.10524 -0.02581 -0.03176 0.07098 62 2S -0.08512 -1.26313 -0.23676 -0.26771 0.85672 63 2PX -0.12079 -0.09619 -0.01894 0.05707 -0.18296 64 2PY -0.14839 -0.00554 0.04097 0.08498 0.26463 65 2PZ -0.01003 0.01138 0.01299 0.03255 0.03411 66 3S -0.80544 4.71196 1.18717 1.94075 -3.15047 67 3PX 0.76194 0.86771 0.08183 -0.00732 -0.63309 68 3PY -0.21608 0.56770 0.06914 0.09078 -0.24934 69 3PZ -0.39904 0.23694 0.16632 0.01136 -0.32938 70 4XX 0.17193 0.20039 0.01847 0.02086 0.28774 71 4YY -0.19726 -0.22081 -0.00286 -0.00123 -0.30424 72 4ZZ 0.01296 -0.04600 -0.01938 -0.00994 0.02672 73 4XY 0.08910 0.14022 0.02543 -0.06709 0.00598 74 4XZ -0.00443 -0.14366 0.01999 -0.03731 0.03143 75 4YZ -0.00234 0.13029 -0.04081 -0.14561 -0.01510 76 6 C 1S -0.11540 0.06886 0.02746 0.05507 0.01105 77 2S -1.43662 0.82523 0.29142 0.34849 0.46025 78 2PX -0.14361 0.04621 -0.03856 -0.16590 0.18677 79 2PY -0.00424 0.00782 -0.02472 -0.14470 -0.23486 80 2PZ -0.00295 -0.00610 0.01542 -0.01411 -0.05664 81 3S 4.92476 -3.12789 -1.37349 -2.55882 -0.37920 82 3PX 0.99795 -0.72094 -0.11264 0.22316 -0.61916 83 3PY 0.45678 0.56500 -0.03307 -0.31823 -0.15972 84 3PZ -0.30742 0.16866 0.14014 0.83751 -0.06700 85 4XX 0.03290 -0.09478 0.03144 -0.02559 0.05134 86 4YY -0.03562 0.13408 -0.07041 0.01863 -0.06332 87 4ZZ -0.08101 -0.01330 0.05530 0.02755 0.00938 88 4XY 0.15537 0.10033 0.02405 0.14321 0.24958 89 4XZ 0.07506 0.13337 -0.07251 -0.00252 0.09728 90 4YZ -0.02448 -0.08657 -0.08420 -0.04059 -0.00457 91 7 H 1S -0.41803 0.32500 0.05508 0.02816 0.07676 92 2S -0.39221 0.26081 0.05507 -0.12567 0.11391 93 8 H 1S -0.39634 0.20819 0.11924 0.41028 -0.04481 94 2S -0.15477 0.10724 0.14390 0.47141 -0.27548 95 9 H 1S -0.03683 -0.39329 -0.07290 -0.16785 0.23991 96 2S -0.07718 -0.35611 -0.03434 -0.15443 0.16357 97 10 H 1S 0.10844 -0.33694 -0.13739 -0.15365 0.31679 98 2S 0.30753 -0.20098 -0.11740 -0.24407 0.10202 99 11 H 1S 0.09122 0.40275 0.08561 0.17095 -0.28414 100 2S 0.00815 0.66242 0.09697 0.02171 -0.14474 101 12 H 1S 0.13211 0.12622 0.06644 0.06529 -0.34761 102 2S 0.24150 0.00250 -0.00797 -0.01234 -0.29520 103 13 Cl 1S -0.00098 -0.00321 0.00234 0.00770 -0.00457 104 2S 0.01010 0.02914 -0.00464 -0.02308 0.01614 105 2PX -0.01275 -0.04611 0.01355 0.05952 -0.02896 106 2PY -0.00766 -0.01500 -0.00892 -0.01592 0.01765 107 2PZ 0.00103 -0.00373 -0.00240 0.00164 -0.00081 108 3S -0.00599 -0.01520 0.05257 0.15257 -0.08996 109 3PX 0.06130 0.21748 -0.07254 -0.30982 0.13327 110 3PY 0.03594 0.05851 0.04272 0.08593 -0.07998 111 3PZ -0.00221 0.01505 0.01157 -0.00766 0.00434 112 4S -0.27662 -0.84283 0.22720 1.09264 -0.46442 113 4PX 0.12142 0.46900 -0.11229 -0.55863 0.21765 114 4PY -0.03719 0.04138 0.01338 0.03539 -0.20908 115 4PZ 0.00372 0.03229 -0.02062 -0.02705 0.01369 116 5XX -0.02535 -0.23201 0.03419 0.20661 -0.09409 117 5YY 0.01881 0.18345 -0.02620 -0.15388 0.05293 118 5ZZ 0.03127 0.08547 -0.01242 -0.07339 0.07814 119 5XY -0.04155 -0.11291 -0.04373 -0.07686 0.17999 120 5XZ 0.01656 -0.03695 0.01651 0.01850 -0.00784 121 5YZ -0.00249 0.00235 0.00495 -0.00061 0.00437 122 14 O 1S 0.02627 -0.03180 0.00882 0.04130 -0.02574 123 2S 0.31777 -0.52844 0.12923 0.59226 -0.44637 124 2PX 0.12929 0.04303 -0.00873 -0.03981 0.07249 125 2PY -0.09258 0.08539 -0.02272 -0.08370 0.08613 126 2PZ -0.02516 0.04643 0.00522 0.01472 -0.00795 127 3S -1.11265 1.75520 -0.50822 -2.32463 1.58737 128 3PX -0.27746 -0.37038 -0.01677 0.14847 -0.16363 129 3PY 0.45327 -0.47161 0.18962 0.78823 -0.44947 130 3PZ 0.02468 -0.06691 -0.04869 -0.04700 0.02310 131 4XX 0.20915 -0.23832 0.08561 0.26759 -0.14585 132 4YY -0.11039 -0.10288 0.03571 0.18203 -0.01917 133 4ZZ 0.14070 -0.01516 -0.02960 -0.04029 -0.13961 134 4XY 0.10529 -0.06726 0.00515 0.09348 -0.04649 135 4XZ -0.02800 0.02848 0.76233 -0.19196 0.00679 136 4YZ -0.05710 0.14394 -0.50310 0.16859 -0.02121 137 15 H 1S 0.17678 -0.02591 0.02413 0.04648 -0.12473 138 2S 0.15099 0.05459 -0.02101 -0.16009 0.05053 139 16 H 1S 0.25557 -0.01432 -0.03484 -0.30263 -0.13370 140 2S 0.23853 0.15392 0.07511 -0.28186 -0.15730 141 17 H 1S 0.31292 -0.09412 -0.13949 -0.24744 0.00778 142 2S 0.33452 -0.25017 -0.09213 -0.21098 0.11776 106 107 108 109 110 V V V V V Eigenvalues -- 1.82139 1.85057 1.86060 1.89081 1.91829 1 1 C 1S -0.03984 0.00621 -0.02501 -0.05223 0.02191 2 2S -0.23243 0.38796 0.18287 -0.32035 0.15319 3 2PX 0.07295 0.02520 -0.01672 0.13523 0.00952 4 2PY -0.00274 -0.08258 -0.13983 0.06721 0.03526 5 2PZ -0.01424 -0.04431 0.04357 -0.00342 -0.05456 6 3S 1.32395 -1.07561 0.25373 1.69156 -0.79086 7 3PX 0.09971 0.17170 -0.20731 0.30565 0.01580 8 3PY -0.13287 1.04549 -0.17470 0.00386 0.01264 9 3PZ 0.91725 0.52452 -0.57805 -0.20541 0.62694 10 4XX -0.19923 0.08323 -0.03066 -0.27746 0.02919 11 4YY 0.17609 -0.28242 -0.19692 0.03075 0.25638 12 4ZZ 0.01427 0.20050 0.22738 0.24068 -0.27319 13 4XY -0.10181 0.29579 -0.25774 0.15036 -0.17486 14 4XZ -0.11730 -0.07103 -0.03791 0.08034 0.09765 15 4YZ -0.00250 0.17129 0.05674 0.08520 -0.10423 16 2 C 1S -0.00010 0.00289 0.01814 0.01218 -0.01253 17 2S 0.10340 -0.11908 0.10506 0.41468 -0.38432 18 2PX -0.08529 0.09126 0.03553 -0.09872 0.06396 19 2PY -0.02897 0.23820 -0.00619 -0.05111 0.10969 20 2PZ -0.00420 -0.01051 0.02728 0.00999 -0.04545 21 3S -0.23861 -0.87446 -0.75769 -0.79736 0.75497 22 3PX 0.75426 -1.79069 0.05575 0.37366 -0.31837 23 3PY 0.36753 -3.00539 1.41193 -1.67863 -0.08613 24 3PZ -0.52409 -0.11142 0.36048 0.18762 -0.14429 25 4XX -0.12109 -0.22395 -0.02963 -0.30540 0.05908 26 4YY 0.10352 0.06795 -0.01660 0.02809 0.10361 27 4ZZ 0.00684 0.16289 0.04377 0.36461 -0.20501 28 4XY 0.24856 -0.15937 0.26954 -0.04194 0.23687 29 4XZ 0.21512 0.05253 -0.20751 -0.05139 0.17586 30 4YZ -0.03666 0.02656 0.01477 0.05560 -0.07886 31 3 C 1S -0.00355 0.01492 -0.00133 0.02787 -0.00322 32 2S 0.16904 -0.01925 0.32613 0.04916 0.12952 33 2PX -0.04356 -0.00493 -0.10434 0.02668 -0.07433 34 2PY -0.00838 -0.21890 0.03172 -0.02611 0.04627 35 2PZ -0.07175 -0.02261 0.02672 0.03969 -0.00092 36 3S -0.11294 -1.83264 0.80423 -2.00911 -0.10749 37 3PX 0.23830 1.34698 -0.32266 1.19616 0.30569 38 3PY 0.16336 1.03392 0.75305 0.05650 -0.01876 39 3PZ 0.38726 0.19940 -0.21326 -0.17816 -0.23102 40 4XX 0.14211 -0.06086 -0.01688 0.09914 -0.06560 41 4YY -0.18153 0.07549 -0.17656 -0.13956 0.09814 42 4ZZ 0.05252 -0.00084 0.26887 0.06748 -0.04164 43 4XY -0.20142 -0.15004 -0.27011 0.09260 -0.08952 44 4XZ -0.38327 -0.17505 0.23199 0.24137 0.25634 45 4YZ 0.03168 -0.02148 -0.11357 0.08714 0.29579 46 4 C 1S -0.03591 -0.02047 -0.01978 -0.06549 -0.01542 47 2S -0.08038 -0.01658 0.10652 -0.46306 0.17797 48 2PX 0.02361 0.07040 0.12942 -0.10784 -0.04151 49 2PY 0.05815 0.17375 0.14035 -0.00676 0.10767 50 2PZ 0.00615 0.01043 0.01081 -0.04316 -0.04592 51 3S 0.65606 1.48352 0.20065 2.63612 0.14177 52 3PX 0.11559 0.28156 0.00983 -0.11003 -0.21721 53 3PY -0.01001 0.18989 -0.30946 0.75263 -0.22322 54 3PZ -0.64060 -0.38841 0.11212 0.33337 0.94653 55 4XX -0.15469 0.21382 0.06826 -0.34884 0.03802 56 4YY 0.01655 -0.24436 -0.26644 0.23930 -0.32046 57 4ZZ 0.12943 0.01979 0.19046 0.11371 0.24052 58 4XY -0.15804 0.13638 -0.14647 0.04429 0.21255 59 4XZ 0.11631 -0.05900 -0.01770 -0.10765 -0.12224 60 4YZ 0.13668 0.14634 0.03759 -0.07068 0.04235 61 5 C 1S -0.00605 0.01720 0.01576 0.01906 -0.00049 62 2S -0.09007 -0.10358 -0.22875 0.52387 0.08549 63 2PX -0.04826 -0.05110 -0.01541 0.14440 0.04078 64 2PY -0.06169 -0.05566 -0.11694 -0.00429 -0.03297 65 2PZ -0.04641 -0.04837 -0.03514 0.01188 0.02964 66 3S -0.01487 -0.30402 0.10865 -1.48089 -0.21425 67 3PX -0.16350 0.06695 0.20179 -0.66294 0.21574 68 3PY 0.09353 0.38221 0.42244 -0.16809 0.42076 69 3PZ 0.65877 -0.01819 -0.25105 -0.15817 -0.69686 70 4XX -0.10320 -0.10735 -0.03371 -0.21466 -0.02131 71 4YY 0.06041 0.11868 0.08448 0.05359 -0.14901 72 4ZZ 0.03574 0.01062 -0.04081 0.13621 0.14189 73 4XY 0.22343 -0.08343 -0.13751 0.04282 -0.04423 74 4XZ 0.14066 0.19519 0.13535 -0.36288 -0.36307 75 4YZ 0.20793 0.06150 0.14378 0.15140 0.16511 76 6 C 1S 0.01693 0.01105 -0.01302 0.02255 0.00169 77 2S 0.13253 0.01547 0.03558 0.02634 -0.16924 78 2PX -0.08226 0.05837 0.02045 -0.00196 0.01793 79 2PY 0.00187 0.09222 0.19348 0.00187 0.08424 80 2PZ 0.07999 0.03699 -0.04015 0.01814 0.02086 81 3S -1.09168 0.32864 -0.08661 -0.15167 0.39786 82 3PX -0.17262 -0.17749 0.03686 -0.02637 -0.25406 83 3PY -0.08807 -0.02839 -0.45399 -0.15786 -0.09868 84 3PZ -0.63402 -0.31481 0.49544 -0.07649 -0.19916 85 4XX 0.13910 -0.14172 -0.08674 -0.05305 -0.07752 86 4YY -0.18857 0.17870 0.01136 0.03562 0.26729 87 4ZZ 0.03785 -0.01374 0.05188 0.03781 -0.17966 88 4XY -0.13999 -0.24346 -0.23211 0.07816 -0.20952 89 4XZ -0.38954 -0.05587 0.23723 -0.11254 -0.03893 90 4YZ -0.04695 -0.18012 0.28975 0.21349 -0.24479 91 7 H 1S 0.21725 0.03631 -0.14047 0.11492 0.14082 92 2S 0.31571 0.10623 -0.16024 -0.01273 -0.04456 93 8 H 1S -0.02231 0.00416 -0.00923 0.12515 -0.07556 94 2S 0.01192 -0.14080 0.11232 -0.07095 -0.17547 95 9 H 1S 0.11586 -0.01610 0.00545 0.07464 -0.23208 96 2S 0.21409 -0.01315 -0.15870 0.09892 -0.15914 97 10 H 1S -0.14827 0.19449 0.22804 0.00516 0.23380 98 2S -0.04262 0.15306 0.08046 -0.00367 0.21824 99 11 H 1S -0.34657 -0.17089 -0.10058 -0.17090 0.15989 100 2S -0.13727 -0.15755 -0.03629 0.08593 0.18933 101 12 H 1S 0.01092 0.08113 -0.13925 -0.42249 -0.35558 102 2S 0.12756 0.07333 -0.03776 -0.17613 -0.25988 103 13 Cl 1S -0.00005 -0.00348 -0.00125 -0.00137 0.00022 104 2S 0.02320 -0.00446 0.00036 0.01913 -0.00133 105 2PX -0.01487 -0.00960 0.00060 -0.01722 -0.00170 106 2PY 0.00225 0.01338 0.00158 0.01223 0.00066 107 2PZ -0.00240 -0.00171 0.00116 0.00169 0.00023 108 3S 0.04629 -0.10604 -0.04068 0.00030 0.00489 109 3PX 0.04000 0.06672 -0.00978 0.06948 0.01388 110 3PY -0.00589 -0.06929 -0.00842 -0.04979 -0.00376 111 3PZ -0.00290 0.00364 0.00298 -0.00116 0.00433 112 4S -0.31968 -0.10312 0.16876 -0.42308 -0.10331 113 4PX 0.18152 0.02321 -0.10699 0.21516 0.05216 114 4PY -0.08079 -0.03923 -0.05578 -0.03837 -0.01489 115 4PZ 0.00099 -0.01188 -0.00810 0.02198 0.01526 116 5XX -0.09263 0.01290 0.01309 -0.05466 -0.00732 117 5YY 0.05974 -0.00225 0.01222 0.02559 -0.00038 118 5ZZ 0.09902 -0.02400 -0.00466 0.08342 -0.00085 119 5XY 0.04467 0.06004 0.02974 0.06973 0.00482 120 5XZ -0.06585 -0.01842 0.04214 0.02311 0.01711 121 5YZ 0.01323 0.00430 -0.00930 -0.00152 0.00388 122 14 O 1S 0.02306 -0.06699 0.02805 -0.02276 0.01032 123 2S 0.13583 -0.93522 0.15324 -0.24950 -0.12431 124 2PX 0.05904 0.06620 0.01942 0.04511 0.10586 125 2PY 0.07318 0.00313 0.11733 -0.07781 0.11906 126 2PZ -0.05691 -0.01879 0.05419 0.01388 -0.01632 127 3S -0.75165 3.71315 -0.92465 1.23925 0.03970 128 3PX 0.01736 -0.64387 0.22243 -0.49867 -0.05945 129 3PY 0.19319 -0.87537 0.08706 -0.15709 -0.03839 130 3PZ 0.14119 0.09560 -0.15656 -0.02699 0.03905 131 4XX 0.05557 -0.28048 -0.02891 -0.04569 0.03281 132 4YY 0.13523 -0.45535 0.22642 -0.23664 -0.04008 133 4ZZ -0.07648 0.14752 -0.04811 0.12412 -0.04055 134 4XY 0.02418 0.00530 -0.01405 0.07907 0.04465 135 4XZ -0.16783 -0.00489 0.17056 0.08370 -0.01634 136 4YZ -0.13119 -0.02841 0.14294 0.05237 -0.05021 137 15 H 1S 0.02984 -0.11365 0.05565 0.03629 0.01379 138 2S 0.02637 0.01932 -0.03191 0.06318 0.01216 139 16 H 1S 0.09418 0.12656 -0.30562 -0.34375 0.30239 140 2S 0.15061 0.29557 -0.14711 -0.09732 0.24610 141 17 H 1S -0.38747 -0.12283 -0.00598 -0.21897 0.00004 142 2S -0.24472 -0.16722 0.13669 0.03528 -0.08145 111 112 113 114 115 V V V V V Eigenvalues -- 1.92256 1.95038 1.97438 1.98282 2.03115 1 1 C 1S -0.03179 -0.03396 -0.04659 0.00256 -0.05296 2 2S -0.14159 -0.47441 -0.18623 -0.23756 -0.13068 3 2PX 0.11026 -0.02742 -0.07313 -0.05544 0.09793 4 2PY 0.00007 0.02969 -0.10182 0.08252 -0.05113 5 2PZ -0.00758 -0.03119 0.03468 0.02230 0.03424 6 3S 1.73448 2.26410 2.08295 0.02417 2.28306 7 3PX 0.39363 0.84194 0.86341 0.23889 0.69329 8 3PY -0.44933 -0.54370 0.13351 0.04141 -0.19070 9 3PZ 0.04056 0.13989 0.27039 0.21803 0.08966 10 4XX 0.00389 -0.04700 0.05232 -0.01891 -0.13248 11 4YY 0.01946 0.09168 -0.09673 0.06512 -0.03052 12 4ZZ -0.06620 -0.01017 0.04177 -0.01498 0.14266 13 4XY -0.02790 -0.28672 -0.18724 0.02596 -0.22356 14 4XZ -0.23779 -0.15427 0.39084 -0.27172 -0.06949 15 4YZ -0.08022 -0.24865 0.28863 -0.04120 0.12165 16 2 C 1S -0.02047 0.02349 0.00946 0.01038 0.00780 17 2S -0.25692 0.21040 0.01728 0.10628 0.16981 18 2PX -0.08796 -0.00122 -0.02798 0.00809 -0.06588 19 2PY 0.03580 0.06900 0.06836 0.06270 -0.02686 20 2PZ 0.04392 -0.00076 -0.07587 0.07996 0.02826 21 3S 0.63166 -1.62643 -0.21607 -0.61924 -0.55153 22 3PX 1.81139 1.14432 1.70891 -0.37680 1.72156 23 3PY -0.65156 -0.23216 -1.03865 -0.29819 -0.73759 24 3PZ 0.22331 0.06366 -0.21092 0.28349 0.20044 25 4XX -0.06064 -0.02116 -0.01804 -0.00262 -0.10968 26 4YY 0.32553 -0.09692 0.02494 -0.12379 0.08665 27 4ZZ -0.36883 0.11079 -0.04158 0.15215 0.00639 28 4XY -0.00108 -0.12016 -0.16049 -0.13650 0.21211 29 4XZ -0.10685 -0.12850 0.15993 0.24012 0.12290 30 4YZ -0.03679 0.03885 -0.02662 -0.16313 -0.09036 31 3 C 1S -0.02366 0.01509 -0.00014 0.01536 -0.00115 32 2S -0.54386 0.25233 -0.02652 0.24591 -0.17562 33 2PX 0.19049 0.01746 0.07348 -0.02525 0.10822 34 2PY -0.08869 -0.05442 -0.08998 -0.02165 0.06486 35 2PZ 0.00753 -0.01014 -0.02221 -0.01476 -0.01660 36 3S 0.21797 -0.72428 -0.81032 -0.95407 -0.43332 37 3PX -0.42880 -1.08432 -0.88581 0.07183 -0.33307 38 3PY -1.20551 0.18371 -1.07340 0.54122 -0.86907 39 3PZ 0.01041 0.09538 0.07803 -0.38624 -0.16314 40 4XX 0.19762 -0.39158 -0.19820 -0.24968 0.16607 41 4YY 0.13441 0.17479 0.17997 0.07783 -0.04966 42 4ZZ -0.42608 0.23590 -0.00750 0.17382 -0.09972 43 4XY -0.03125 0.13160 0.01969 0.06946 0.09125 44 4XZ 0.10334 -0.22477 -0.08361 0.47640 0.13275 45 4YZ -0.21615 -0.17259 0.31376 -0.10951 -0.08011 46 4 C 1S 0.01480 -0.00488 0.02756 -0.01528 -0.00081 47 2S -0.01817 -0.18959 -0.03220 -0.38825 -0.09302 48 2PX -0.06320 -0.02719 0.04946 0.06124 -0.03891 49 2PY -0.10114 -0.10800 -0.09427 -0.03152 -0.06053 50 2PZ -0.02109 -0.05326 0.03244 0.00497 -0.03561 51 3S -0.98306 -0.02092 -1.12248 1.28567 -0.22779 52 3PX -0.34242 0.30283 -0.29803 -0.06154 -0.20398 53 3PY -0.11416 -0.19971 -0.14650 0.45310 0.04927 54 3PZ -0.17870 -0.02685 0.19720 0.15597 0.27651 55 4XX 0.07415 0.02182 0.07638 0.05616 -0.08886 56 4YY 0.13842 -0.13676 -0.00471 -0.10956 0.10108 57 4ZZ -0.22771 0.12221 -0.05822 0.07087 -0.02069 58 4XY 0.01138 0.03401 -0.09650 0.03839 0.09956 59 4XZ 0.05396 -0.31271 0.21209 0.47858 0.16462 60 4YZ 0.00230 0.06298 -0.07583 0.08900 0.01408 61 5 C 1S 0.01661 -0.00806 0.01048 0.03056 -0.01684 62 2S -0.06154 0.04564 -0.20015 0.17218 0.34173 63 2PX 0.04173 -0.02025 -0.06328 -0.12286 -0.02407 64 2PY -0.01765 0.07557 0.01366 0.05849 0.18136 65 2PZ -0.07692 -0.02026 -0.01583 -0.02648 0.07750 66 3S -0.00717 0.48612 0.37114 -1.06278 -0.05020 67 3PX -0.07812 0.29894 0.14989 -0.08746 -0.05787 68 3PY -0.02496 0.03311 -0.16854 -0.39329 -0.12868 69 3PZ 0.46352 0.33007 0.39800 0.39620 -0.34433 70 4XX -0.01959 0.03758 0.33156 0.17616 -0.09132 71 4YY 0.10085 -0.25109 -0.11629 -0.03910 -0.11469 72 4ZZ -0.08842 0.24417 -0.18886 -0.13099 0.16056 73 4XY -0.00935 0.30453 -0.01591 0.05214 0.09268 74 4XZ 0.09386 0.09718 -0.13768 0.10291 0.13422 75 4YZ 0.31339 0.25907 0.20183 0.12034 -0.36779 76 6 C 1S 0.03105 0.01956 0.00410 0.00520 -0.01166 77 2S 0.11088 0.36851 0.33407 -0.17216 0.52835 78 2PX -0.00369 0.02713 0.08983 -0.04448 0.11986 79 2PY 0.02767 -0.06725 0.12700 -0.07986 -0.07492 80 2PZ 0.03910 -0.02670 0.01912 0.04514 -0.09217 81 3S -0.93194 -1.21704 -0.66377 0.43883 -0.66290 82 3PX -0.39632 -0.96087 -0.38671 -0.12606 -0.48919 83 3PY -0.12742 0.17701 -0.05251 0.10666 -0.14025 84 3PZ -0.28188 -0.38610 -0.15312 -0.66417 0.39126 85 4XX -0.06535 0.12869 0.00237 0.18319 -0.07606 86 4YY 0.19255 -0.00549 -0.23862 -0.08812 -0.21046 87 4ZZ -0.14146 -0.11706 0.23527 -0.04816 0.24748 88 4XY -0.03801 0.03342 -0.16993 -0.00845 -0.20573 89 4XZ -0.05465 0.23358 0.05443 -0.28792 0.29339 90 4YZ 0.20830 -0.00086 0.25522 -0.08268 -0.43304 91 7 H 1S 0.31023 0.31558 -0.04216 0.20004 -0.27809 92 2S 0.12323 0.26734 0.14097 0.10522 0.02615 93 8 H 1S 0.06882 -0.27457 -0.05980 -0.14848 -0.12122 94 2S -0.08616 -0.15997 0.01870 -0.11412 0.00842 95 9 H 1S 0.22205 -0.09929 0.27381 0.31928 -0.24872 96 2S 0.10424 0.09192 0.07385 0.21867 0.00570 97 10 H 1S 0.05705 -0.00913 -0.04864 -0.00805 -0.05687 98 2S -0.15262 -0.00022 -0.16365 -0.03801 -0.03457 99 11 H 1S 0.06457 -0.18270 0.24205 0.09837 0.10015 100 2S 0.07447 -0.06455 0.09849 -0.00457 0.05962 101 12 H 1S 0.21320 -0.01182 0.02215 -0.11531 -0.03044 102 2S 0.04780 -0.08474 -0.06978 -0.10982 -0.07914 103 13 Cl 1S 0.00193 0.00767 0.00461 0.00160 0.00040 104 2S 0.03044 -0.05166 -0.02390 -0.03111 0.01950 105 2PX -0.01409 0.05816 0.03087 0.02459 -0.00646 106 2PY -0.00693 -0.00038 -0.01150 0.00191 -0.00112 107 2PZ 0.00233 -0.00164 -0.00060 0.00624 -0.00011 108 3S 0.12469 0.10988 0.08313 -0.01996 0.05029 109 3PX 0.02286 -0.24030 -0.13662 -0.08489 0.00051 110 3PY 0.04601 0.00153 0.05597 -0.01297 0.02022 111 3PZ -0.00817 0.00431 -0.00188 -0.01558 0.00169 112 4S -0.36048 0.74400 0.41558 0.38124 -0.11237 113 4PX 0.24047 -0.40732 -0.21461 -0.23112 0.07311 114 4PY -0.05338 0.07196 0.05360 0.01325 -0.02134 115 4PZ 0.00860 -0.03918 -0.00570 0.03669 0.01939 116 5XX -0.12986 0.24422 0.11212 0.13154 -0.04058 117 5YY 0.05715 -0.20974 -0.10407 -0.10270 0.01944 118 5ZZ 0.13699 -0.18054 -0.08052 -0.11214 0.08011 119 5XY 0.00896 -0.04495 -0.07726 -0.00350 0.02739 120 5XZ 0.01495 0.00159 -0.01615 0.05305 -0.00137 121 5YZ -0.00223 0.00746 -0.00188 -0.00840 0.00591 122 14 O 1S 0.00970 -0.00444 -0.00391 -0.01504 0.01168 123 2S 0.03666 0.02692 0.05050 -0.05817 -0.02833 124 2PX 0.14591 -0.01666 -0.00900 -0.07364 0.12891 125 2PY 0.02171 -0.09416 -0.07583 -0.06547 0.03690 126 2PZ 0.04540 0.01817 -0.03044 0.06757 0.02869 127 3S -0.46688 0.08378 -0.02045 0.54745 -0.15457 128 3PX -0.25964 -0.13365 -0.15038 0.02829 -0.40040 129 3PY 0.28226 0.10548 0.17864 -0.12740 0.16659 130 3PZ -0.12506 -0.03853 0.09202 -0.15779 -0.09166 131 4XX 0.38535 0.10623 0.19851 -0.11476 0.19743 132 4YY -0.26175 -0.22399 -0.25537 0.02886 -0.24075 133 4ZZ -0.12063 0.14115 0.07824 0.04071 0.05381 134 4XY 0.22684 0.10089 0.13314 -0.06753 0.22051 135 4XZ 0.13111 0.05725 -0.13013 0.09072 0.03803 136 4YZ 0.12312 -0.02352 -0.08909 0.32066 0.17490 137 15 H 1S -0.07878 0.01031 -0.04720 -0.02094 0.07200 138 2S 0.05317 -0.09108 -0.05968 -0.04934 0.04546 139 16 H 1S -0.04016 -0.16246 -0.14375 0.13411 -0.16114 140 2S 0.00351 0.00747 0.04456 0.03720 0.04962 141 17 H 1S -0.02002 -0.03812 -0.32496 -0.09522 -0.29749 142 2S 0.05446 -0.02326 -0.11766 -0.01277 -0.06295 116 117 118 119 120 V V V V V Eigenvalues -- 2.14183 2.16605 2.21159 2.23987 2.34297 1 1 C 1S -0.03431 -0.00298 0.00128 -0.05850 -0.01219 2 2S -0.30568 0.12099 -0.23292 -0.72693 0.01077 3 2PX 0.14114 -0.11559 0.00294 0.11794 0.03379 4 2PY -0.02562 -0.10981 0.04634 0.07840 -0.02709 5 2PZ -0.06276 -0.02805 0.03405 -0.03025 0.02781 6 3S 2.17512 -0.25242 0.71574 3.19644 0.36023 7 3PX -0.06268 -0.01816 0.25503 1.06988 0.27601 8 3PY -0.79407 -0.04873 0.02507 -0.84601 0.00052 9 3PZ 0.29450 -0.22847 0.23335 -0.22121 0.12720 10 4XX -0.24752 0.08830 0.24409 0.36019 0.20272 11 4YY 0.29373 -0.13230 0.22454 -0.08779 0.13600 12 4ZZ -0.00552 0.00261 -0.44032 -0.24569 -0.38595 13 4XY 0.10951 0.18687 -0.02105 -0.10701 0.17526 14 4XZ 0.24638 0.34871 0.04040 0.03076 -0.02037 15 4YZ -0.14851 -0.33004 0.30812 -0.45413 0.27629 16 2 C 1S 0.02888 -0.01850 0.00106 0.02760 0.00532 17 2S 0.61859 -0.23642 -0.11566 0.08192 -0.08928 18 2PX -0.17777 0.06484 0.15654 0.21470 0.06724 19 2PY -0.14174 0.05394 -0.05671 -0.05080 -0.02264 20 2PZ -0.05649 -0.06486 0.06169 -0.06192 0.02890 21 3S -1.70038 0.39430 1.26455 0.08046 0.29548 22 3PX 1.15611 -0.58239 0.85895 2.17208 0.37547 23 3PY 1.40385 -0.73567 -0.81693 -1.46008 -0.48412 24 3PZ -0.18671 0.15710 -0.05541 0.03278 0.02204 25 4XX -0.12450 -0.03788 0.14177 -0.06180 0.00110 26 4YY -0.13943 0.15470 -0.01329 0.03128 -0.00546 27 4ZZ 0.28250 -0.13908 -0.02630 0.12690 0.06192 28 4XY 0.24525 -0.22394 -0.10586 -0.04917 0.19706 29 4XZ 0.03865 0.12974 0.24108 -0.23942 0.10512 30 4YZ -0.03015 -0.13288 0.06518 -0.09118 0.10665 31 3 C 1S 0.00521 -0.01382 0.00861 0.02870 -0.00330 32 2S -0.15690 -0.17086 0.19452 0.39527 0.08118 33 2PX 0.05574 0.02027 -0.09852 -0.08382 -0.09147 34 2PY 0.26425 -0.17699 -0.15335 -0.14658 -0.00698 35 2PZ -0.06001 -0.04493 -0.03558 0.01863 0.01815 36 3S 1.53628 0.03627 -1.01051 -2.65457 -0.46242 37 3PX -0.88116 0.40510 0.13518 0.53270 0.39934 38 3PY -0.13899 -0.01311 -1.24240 -1.07698 -0.22022 39 3PZ 0.11482 -0.07861 0.17933 0.03053 0.00312 40 4XX 0.08263 0.08853 0.06681 0.05276 0.18422 41 4YY -0.03395 -0.01235 -0.14690 -0.22047 -0.10282 42 4ZZ 0.06141 -0.15565 0.09084 0.17152 -0.08537 43 4XY 0.24945 -0.13833 0.09160 -0.02610 0.11051 44 4XZ -0.01382 0.16192 0.05560 0.03544 -0.12335 45 4YZ 0.18435 0.11494 -0.04361 0.13336 -0.05457 46 4 C 1S 0.03119 0.00116 0.01486 -0.03302 0.01272 47 2S -0.20529 0.29752 0.10296 -0.37270 0.00136 48 2PX 0.11983 -0.01643 0.04491 0.06265 0.01974 49 2PY -0.13210 0.03350 -0.01631 0.00296 -0.04171 50 2PZ -0.01060 -0.05004 -0.03438 0.03737 0.04484 51 3S -1.05875 -0.64303 -0.58922 1.40193 -0.30876 52 3PX 0.01859 0.33820 -0.28426 -0.66013 0.31507 53 3PY -0.24288 -0.19945 -0.48755 0.51488 -0.09537 54 3PZ 0.06751 0.08598 -0.36327 -0.05474 0.12433 55 4XX 0.18649 -0.34872 -0.14809 -0.11362 -0.16282 56 4YY 0.10557 0.03338 0.09408 -0.00273 -0.21612 57 4ZZ -0.25668 0.28231 0.08838 0.16625 0.40234 58 4XY 0.20222 0.04201 -0.35963 -0.30847 0.22540 59 4XZ 0.10778 0.20196 -0.16530 0.25213 -0.05737 60 4YZ 0.20011 0.35151 0.45852 -0.20038 -0.22110 61 5 C 1S -0.02537 -0.04187 -0.01043 0.03232 -0.03280 62 2S -0.43195 -0.05901 0.04453 0.16372 0.03140 63 2PX -0.04320 0.07383 0.09008 -0.05093 0.04083 64 2PY 0.03710 0.09031 -0.02379 0.02643 0.01910 65 2PZ -0.02400 0.03275 -0.02631 0.00930 0.08573 66 3S 1.42951 1.38210 0.01559 -0.94313 0.63366 67 3PX 0.47411 0.08882 -0.02528 -0.62416 0.28910 68 3PY 0.73875 0.30047 0.41735 -0.12720 0.06722 69 3PZ 0.09577 0.47539 -0.01691 -0.08711 0.38286 70 4XX 0.07246 -0.25345 -0.12553 -0.06944 0.19338 71 4YY -0.01689 0.12002 -0.15579 0.27248 0.33167 72 4ZZ -0.05247 0.11763 0.24098 -0.18389 -0.61221 73 4XY -0.33687 0.10977 -0.22251 -0.07501 0.32026 74 4XZ 0.36288 0.20991 0.14013 0.12701 0.10970 75 4YZ 0.28038 0.12078 0.09313 -0.16555 0.16324 76 6 C 1S 0.04778 0.03054 0.00318 0.01887 0.01397 77 2S 0.14977 0.22883 -0.03602 0.11224 -0.13732 78 2PX -0.12725 -0.04362 -0.01974 -0.02278 -0.06610 79 2PY 0.04628 -0.00448 0.02818 -0.14600 -0.01744 80 2PZ 0.02895 -0.01323 0.04767 -0.00023 0.05999 81 3S -1.95848 -0.99049 -0.28278 -0.74952 -0.11024 82 3PX -0.45058 -0.61536 0.23903 -0.16884 -0.21361 83 3PY -0.20368 0.47903 -0.04676 -0.11416 0.17724 84 3PZ 0.49873 0.22321 0.27584 0.27014 0.07166 85 4XX -0.04790 0.33674 -0.33833 -0.29237 0.06734 86 4YY 0.22454 -0.23061 0.04833 0.26709 0.00231 87 4ZZ -0.16513 -0.09052 0.27660 0.01010 -0.00227 88 4XY -0.00983 0.08740 0.20908 -0.09045 0.13960 89 4XZ 0.22444 0.39628 0.00097 -0.07794 0.35854 90 4YZ -0.06762 0.09008 0.05454 -0.15126 0.03212 91 7 H 1S 0.15214 0.13775 -0.23874 0.00620 -0.02635 92 2S -0.08225 0.01072 -0.01311 -0.07577 -0.06603 93 8 H 1S 0.08074 -0.29930 0.31307 0.21982 -0.11194 94 2S 0.11265 -0.07004 0.09461 0.02543 -0.01591 95 9 H 1S -0.09855 -0.09767 -0.20282 0.20819 0.37054 96 2S -0.12846 0.09181 0.08441 -0.07384 0.02633 97 10 H 1S 0.34093 -0.09176 0.28079 -0.05105 -0.28785 98 2S 0.06004 -0.07233 0.01967 -0.10158 0.09992 99 11 H 1S 0.07922 -0.18009 -0.45948 0.00230 0.10817 100 2S 0.05949 0.12024 0.00473 0.04589 -0.04880 101 12 H 1S 0.28806 -0.01166 0.23206 -0.29364 -0.28055 102 2S -0.11824 0.01182 0.02546 0.06739 0.04024 103 13 Cl 1S 0.00103 -0.00154 -0.00038 0.00017 -0.00134 104 2S 0.00187 0.01866 0.00546 0.00792 0.02063 105 2PX 0.00411 -0.01721 -0.00392 -0.00099 -0.01420 106 2PY 0.00199 0.00031 -0.00582 -0.00289 0.00614 107 2PZ -0.00056 -0.00079 0.00336 -0.00000 -0.00282 108 3S 0.03388 -0.00643 -0.00112 0.01743 -0.00141 109 3PX -0.02596 0.06773 0.01197 -0.00816 0.05147 110 3PY 0.00374 -0.00828 0.02806 0.02371 -0.02119 111 3PZ 0.00163 0.00596 -0.01309 -0.00028 0.00901 112 4S 0.10932 -0.30566 -0.07196 -0.10200 -0.29676 113 4PX -0.05287 0.17869 0.04087 0.03530 0.16293 114 4PY -0.00690 0.01071 0.06877 -0.03821 -0.01239 115 4PZ -0.02473 0.00347 -0.00897 0.00358 0.00530 116 5XX 0.01743 -0.08563 -0.01486 0.01503 -0.04614 117 5YY -0.01510 0.06966 0.01390 -0.01823 0.04343 118 5ZZ -0.00005 0.06918 0.02209 0.03761 0.07287 119 5XY 0.04571 -0.02009 -0.05721 0.00118 0.04067 120 5XZ 0.00689 0.00511 0.02232 -0.00006 -0.02268 121 5YZ -0.00337 -0.00981 -0.00873 -0.00196 0.01082 122 14 O 1S 0.01708 -0.01632 0.00443 0.00884 0.00854 123 2S 0.26286 -0.20902 0.16888 0.17636 0.14641 124 2PX 0.00594 -0.01474 -0.00560 0.06959 0.04445 125 2PY -0.00272 -0.01129 -0.07309 -0.10909 -0.00743 126 2PZ -0.01050 0.00447 0.02550 -0.02791 0.01440 127 3S -1.08137 0.83686 -0.40808 -0.40529 -0.34897 128 3PX -0.03365 0.02510 -0.14289 -0.52405 -0.34090 129 3PY 0.25638 -0.21580 0.29127 0.47166 0.20884 130 3PZ 0.04291 -0.00419 -0.08163 0.10339 -0.06469 131 4XX -0.09403 0.00115 0.12608 0.18973 -0.18384 132 4YY 0.11725 0.00958 -0.18122 -0.36143 -0.03090 133 4ZZ 0.08340 -0.10556 0.11909 0.24924 0.22486 134 4XY 0.07288 -0.12656 0.07043 0.15662 0.18644 135 4XZ -0.05589 -0.10079 0.10617 -0.14132 0.10956 136 4YZ -0.08420 0.00818 0.22963 -0.23179 0.13602 137 15 H 1S 0.22906 -0.18861 0.08651 0.18195 0.38380 138 2S -0.01473 0.02403 0.01837 0.05586 0.03806 139 16 H 1S -0.19086 -0.21780 0.35125 -0.25682 0.28265 140 2S 0.05906 0.04754 -0.08465 -0.06467 -0.03841 141 17 H 1S -0.07675 0.36520 -0.19513 0.26787 -0.11734 142 2S -0.12841 -0.03878 -0.05430 0.02631 -0.00957 121 122 123 124 125 V V V V V Eigenvalues -- 2.36256 2.37466 2.39702 2.40937 2.45504 1 1 C 1S -0.00184 0.05225 -0.00572 -0.04311 -0.01871 2 2S 0.09699 0.33629 0.22287 -0.29249 -0.16973 3 2PX -0.08896 -0.04810 -0.03201 0.02201 0.00293 4 2PY -0.04461 0.01168 -0.04643 -0.11842 -0.05815 5 2PZ 0.03551 -0.00951 0.04158 0.04460 0.01611 6 3S -0.48129 -1.86643 -1.08814 1.72727 0.70138 7 3PX -0.38423 -0.86355 -0.58170 0.07108 0.13284 8 3PY -0.02622 0.40295 -0.32070 -0.71543 -0.18706 9 3PZ 0.32647 -0.22635 -0.14620 0.07291 0.19069 10 4XX -0.19811 -0.19397 -0.16600 0.18290 0.10268 11 4YY 0.44259 -0.10847 0.22781 0.09071 0.17324 12 4ZZ -0.26605 0.31798 -0.13815 -0.24737 -0.24324 13 4XY 0.06409 0.06374 0.00994 0.00210 -0.09137 14 4XZ -0.22520 -0.10124 0.04699 0.15134 -0.37731 15 4YZ 0.21736 -0.10579 -0.24309 -0.23014 0.28955 16 2 C 1S -0.01424 -0.02402 -0.00504 0.02244 0.00594 17 2S -0.15049 -0.10223 -0.17620 0.21375 0.02637 18 2PX 0.01408 -0.08702 -0.02358 0.05470 0.00950 19 2PY -0.05905 0.07758 0.06678 0.28531 0.23711 20 2PZ -0.00760 -0.04082 0.01146 0.02765 -0.05643 21 3S 0.86950 0.82524 -0.51934 -1.61847 -1.02508 22 3PX -1.02503 -0.87310 -1.71197 0.67620 0.12048 23 3PY -0.66433 0.88694 0.43089 1.28372 0.72204 24 3PZ -0.03875 -0.01325 0.00428 0.00834 -0.19915 25 4XX -0.11116 0.26768 -0.16299 -0.17709 -0.14477 26 4YY 0.17773 -0.09391 0.10055 -0.03165 -0.00359 27 4ZZ 0.00918 -0.18352 0.00732 0.08433 0.00267 28 4XY -0.26884 0.07938 0.04061 0.06455 0.03753 29 4XZ -0.11608 -0.24735 0.06039 0.32762 -0.52885 30 4YZ 0.01896 -0.16573 -0.04406 -0.17848 0.05918 31 3 C 1S 0.02228 -0.03383 0.02272 -0.02150 -0.01660 32 2S 0.15505 -0.20429 0.16223 -0.23994 -0.13232 33 2PX 0.04784 -0.07355 0.06454 0.01509 0.01410 34 2PY -0.06544 -0.00696 0.09455 0.09352 0.06879 35 2PZ 0.03427 0.00111 -0.02360 -0.01889 0.00432 36 3S -1.14908 1.92957 -0.61306 1.42272 0.68782 37 3PX 0.76218 -0.50447 0.80002 -0.47780 -0.08576 38 3PY -0.09361 -0.07530 1.80452 0.97028 1.07405 39 3PZ -0.02519 -0.06907 0.00742 -0.10095 0.04662 40 4XX -0.18184 0.09787 -0.42677 0.00447 -0.12078 41 4YY -0.04185 0.19534 0.17625 0.19790 0.25786 42 4ZZ 0.13835 -0.27434 0.19575 -0.19703 -0.17223 43 4XY -0.02071 0.19476 -0.21974 -0.32406 -0.29510 44 4XZ -0.12874 0.08015 0.05678 -0.09268 0.15858 45 4YZ 0.06479 0.02889 -0.08964 -0.39310 0.40970 46 4 C 1S -0.01458 0.05799 -0.05567 -0.02925 -0.02528 47 2S -0.09656 0.23329 -0.37951 -0.08138 -0.10143 48 2PX 0.06817 -0.02345 -0.00649 -0.07796 -0.03991 49 2PY 0.04752 -0.09387 0.10122 0.04397 0.03721 50 2PZ 0.02683 0.03869 -0.02277 -0.02998 -0.01946 51 3S 0.64610 -1.68364 2.62134 0.70208 0.79230 52 3PX -0.17982 0.14436 0.34655 -0.14502 0.25431 53 3PY 0.40904 -0.91063 0.89859 0.22803 0.34126 54 3PZ 0.30928 0.18508 -0.38647 0.06796 -0.04568 55 4XX -0.27035 -0.10908 0.07792 0.14830 -0.00487 56 4YY 0.11663 -0.27876 0.31321 -0.00450 0.18372 57 4ZZ 0.15629 0.44180 -0.37445 -0.17495 -0.19795 58 4XY 0.07667 0.14978 0.11429 0.04974 0.02798 59 4XZ 0.21906 0.08171 -0.07159 0.07608 0.18879 60 4YZ -0.50843 -0.03313 0.20796 -0.42861 0.29826 61 5 C 1S -0.00536 -0.02703 0.00519 0.02745 0.00552 62 2S 0.14002 -0.12970 0.09899 0.01708 0.10671 63 2PX -0.00460 0.09226 -0.03703 -0.05703 -0.03796 64 2PY 0.04861 -0.04283 0.03158 0.01063 0.03691 65 2PZ 0.03185 0.04680 0.04016 -0.03887 -0.02502 66 3S -0.33865 0.82640 -0.30518 -0.46663 -0.26323 67 3PX 0.17961 0.40895 -0.59444 -0.23913 -0.05497 68 3PY 0.19622 0.36732 -0.00043 0.01045 -0.20032 69 3PZ -0.22882 0.01928 0.24897 -0.25955 0.13157 70 4XX -0.22804 0.12899 -0.05127 -0.29199 -0.13433 71 4YY -0.01157 -0.28340 0.41693 -0.08693 0.00120 72 4ZZ 0.17855 0.13649 -0.37097 0.43600 0.11678 73 4XY -0.27520 0.07263 0.25324 -0.07483 0.10709 74 4XZ 0.26294 0.20999 -0.17496 -0.03818 -0.00970 75 4YZ 0.12201 0.30027 0.09033 0.05377 -0.08953 76 6 C 1S 0.03027 -0.00873 0.03106 0.02390 0.00110 77 2S -0.06304 -0.13106 0.08074 0.02854 0.12616 78 2PX -0.02599 0.00075 -0.01133 -0.05608 0.01022 79 2PY 0.02246 0.07160 -0.04361 -0.06685 -0.06653 80 2PZ 0.05724 0.02428 0.08538 0.01369 0.01025 81 3S -0.19086 0.25701 -0.61353 -0.73247 -0.27649 82 3PX -0.48618 0.52684 -0.12773 -0.20427 -0.23291 83 3PY -0.26129 0.03299 0.13275 -0.43273 -0.06554 84 3PZ 0.05655 0.27538 0.32102 0.24035 -0.20070 85 4XX -0.04847 -0.45160 -0.52098 -0.05388 0.11946 86 4YY 0.00128 -0.15471 -0.01069 -0.12425 -0.09612 87 4ZZ 0.14430 0.62615 0.57553 0.22312 -0.05913 88 4XY -0.07226 0.29553 -0.02350 -0.16074 -0.02304 89 4XZ 0.24910 -0.18490 0.16561 0.01717 0.11053 90 4YZ -0.01363 -0.01730 -0.12566 0.19244 0.08346 91 7 H 1S -0.03562 -0.44723 -0.36394 -0.05936 0.08742 92 2S -0.06282 0.04425 0.08096 -0.05078 0.09716 93 8 H 1S -0.08278 0.40401 0.29212 0.05863 -0.12205 94 2S -0.17035 0.04237 -0.16418 0.02578 -0.02612 95 9 H 1S -0.14257 -0.11500 0.33739 -0.21592 -0.03446 96 2S 0.03775 0.00265 -0.03705 0.00065 0.12767 97 10 H 1S 0.31451 0.14383 -0.31216 0.16509 -0.06978 98 2S 0.05770 0.07769 0.03843 -0.07597 -0.02328 99 11 H 1S 0.30867 0.12698 -0.24633 0.23798 -0.10659 100 2S 0.04143 -0.10797 -0.04060 -0.03640 0.03041 101 12 H 1S -0.38105 -0.11262 0.17267 -0.12129 0.13547 102 2S 0.05587 -0.04284 -0.04746 0.01249 -0.07101 103 13 Cl 1S -0.00058 -0.00228 0.00414 -0.00150 0.00128 104 2S -0.01389 0.00732 -0.03530 0.01153 0.00057 105 2PX 0.00312 -0.00894 0.01949 -0.00580 0.00087 106 2PY -0.00366 -0.00112 0.00745 0.00180 0.00351 107 2PZ -0.00350 -0.00081 0.00325 -0.00209 0.00258 108 3S -0.04442 -0.05538 0.06348 -0.02515 0.04227 109 3PX 0.01105 0.04219 -0.05303 0.01577 -0.00669 110 3PY 0.00719 0.00475 -0.04899 -0.00896 -0.02126 111 3PZ 0.01320 0.00579 -0.01134 0.00647 -0.00800 112 4S -0.00974 0.01737 0.05562 0.03402 -0.04835 113 4PX -0.00671 -0.00450 -0.05254 -0.02747 0.02348 114 4PY 0.03549 0.03799 -0.06649 -0.12482 -0.09421 115 4PZ -0.00397 -0.00743 0.00659 0.01298 -0.00755 116 5XX 0.02659 -0.02275 0.06592 -0.00559 -0.00439 117 5YY -0.01717 0.04117 -0.10141 0.02395 -0.01234 118 5ZZ -0.05020 0.01503 -0.11231 0.02853 0.00390 119 5XY -0.04843 -0.00535 0.02424 0.05545 0.04015 120 5XZ -0.01749 0.00693 0.01699 -0.01988 0.02117 121 5YZ 0.00716 -0.00084 -0.00640 0.01680 -0.01326 122 14 O 1S -0.02511 0.01397 -0.00581 0.02363 0.01558 123 2S -0.37425 0.10388 -0.31101 0.52192 0.34941 124 2PX -0.05349 0.01574 0.01651 -0.01896 -0.01393 125 2PY 0.01227 0.03361 0.06307 -0.07648 -0.04078 126 2PZ 0.00297 -0.02406 -0.00253 0.01304 -0.01711 127 3S 1.27333 -0.54431 0.87938 -1.51683 -0.93061 128 3PX 0.34000 0.09591 0.15516 -0.08134 -0.09164 129 3PY -0.43376 0.06707 -0.41347 0.51265 0.30268 130 3PZ 0.01910 0.10366 0.00935 -0.05179 0.11821 131 4XX 0.21594 -0.10604 -0.06902 -0.48008 -0.45388 132 4YY 0.03948 0.03523 0.18328 0.16480 0.15367 133 4ZZ -0.37006 0.13131 -0.15945 0.45582 0.37906 134 4XY -0.28215 -0.01639 -0.11864 0.04248 0.08574 135 4XZ 0.00689 -0.12437 -0.02702 0.00319 -0.01947 136 4YZ -0.09072 -0.22409 0.01329 0.11475 -0.28281 137 15 H 1S -0.56961 0.15838 -0.19326 0.60213 0.51535 138 2S -0.01555 0.03301 -0.00681 -0.03967 -0.04144 139 16 H 1S 0.31136 -0.05970 -0.01334 -0.05722 0.25021 140 2S 0.03284 -0.03912 0.07149 -0.06751 -0.12957 141 17 H 1S -0.24027 0.13979 0.17065 0.08265 -0.24198 142 2S 0.08898 -0.04882 0.14322 -0.05645 -0.00333 126 127 128 129 130 V V V V V Eigenvalues -- 2.47922 2.53177 2.57269 2.58546 2.68288 1 1 C 1S -0.04529 0.03724 -0.03966 0.00456 -0.04198 2 2S -0.17777 0.02169 -0.03521 -0.08270 0.09220 3 2PX 0.02002 -0.04260 0.13154 -0.16831 -0.15876 4 2PY -0.11804 0.06632 -0.05268 -0.04559 -0.16162 5 2PZ 0.04238 -0.03682 0.00238 0.02341 0.05774 6 3S 1.58322 -0.99948 1.11111 0.34157 0.77014 7 3PX 0.08345 -0.38725 0.61209 -0.12097 -0.59362 8 3PY -0.89488 0.02038 -0.15519 0.07271 -0.46327 9 3PZ 0.06235 -0.23952 -0.09201 0.07024 0.14917 10 4XX -0.12322 -0.32459 0.58243 -0.12979 -0.20421 11 4YY 0.21836 0.06818 -0.38749 0.03246 0.28825 12 4ZZ -0.13443 0.33322 -0.27734 0.15997 -0.22392 13 4XY -0.18176 -0.15459 0.01800 0.28429 0.58533 14 4XZ -0.16220 0.09759 -0.16841 -0.16759 -0.16328 15 4YZ -0.19974 -0.15554 -0.26516 -0.17612 -0.23842 16 2 C 1S 0.05292 -0.02544 0.04506 -0.07225 -0.02762 17 2S 0.76995 0.02563 -0.03872 -0.22148 -0.04639 18 2PX 0.08282 -0.10718 0.17781 -0.10332 -0.06544 19 2PY 0.26542 0.24385 -0.23979 -0.19569 -0.24213 20 2PZ 0.00001 -0.02973 -0.00709 0.02070 0.00302 21 3S -3.56535 0.10663 -0.68500 2.79529 1.44856 22 3PX 0.55016 -0.53836 0.72777 0.60635 0.16806 23 3PY 2.67455 0.89648 -0.67127 -1.58179 -0.68891 24 3PZ -0.09934 0.11873 0.11814 0.07400 0.00328 25 4XX -0.15360 0.13701 -0.26484 0.12227 0.12998 26 4YY -0.16841 -0.03515 0.15038 0.26324 0.14387 27 4ZZ 0.33155 -0.25415 0.26012 -0.53004 -0.16541 28 4XY -0.23023 0.01233 0.04672 -0.15960 -0.05465 29 4XZ -0.04727 0.14204 -0.04331 -0.03626 -0.02995 30 4YZ 0.10591 0.74031 0.48280 -0.00607 0.14392 31 3 C 1S -0.07599 -0.03074 0.04537 0.03474 -0.00046 32 2S -0.57724 -0.00821 -0.04867 0.09648 0.07439 33 2PX -0.04627 -0.06293 0.10560 0.07526 -0.01650 34 2PY 0.00760 -0.01554 0.12052 -0.24523 -0.19741 35 2PZ 0.01692 0.09636 0.06563 0.02511 0.02022 36 3S 4.76841 1.03044 -1.05159 -2.44776 -0.61486 37 3PX -1.81362 -0.22966 0.30971 0.62670 -0.07982 38 3PY 0.93936 0.60381 -0.23589 -1.39937 -1.28735 39 3PZ -0.03429 -0.03967 -0.00696 0.05624 0.05445 40 4XX 0.46769 -0.18886 0.18067 -0.13316 0.09088 41 4YY 0.06523 0.36443 -0.34049 -0.15798 -0.14021 42 4ZZ -0.52862 -0.24562 0.27245 0.26253 0.03214 43 4XY -0.07898 -0.08990 -0.11952 0.16144 0.53718 44 4XZ 0.01677 -0.22606 -0.11358 -0.04094 -0.02544 45 4YZ 0.01142 0.39070 0.33929 -0.02717 0.16124 46 4 C 1S 0.04889 0.00824 -0.01735 0.01053 -0.00113 47 2S 0.18945 -0.06171 0.03209 -0.00484 0.05572 48 2PX -0.04010 -0.04290 0.09116 0.12317 -0.16800 49 2PY -0.13308 -0.04677 0.11381 0.00625 -0.07023 50 2PZ 0.02298 0.01653 0.00963 0.02552 -0.02260 51 3S -1.93850 0.06656 0.21530 -0.32826 -0.16912 52 3PX 0.29789 -0.01266 0.18774 -0.13904 -0.79119 53 3PY -0.92284 -0.02382 0.21377 0.09995 -0.33071 54 3PZ 0.05176 0.04474 0.09830 0.08071 -0.02795 55 4XX 0.08113 -0.12541 0.08643 -0.30755 0.34143 56 4YY -0.23051 -0.00277 0.10960 0.26097 -0.39017 57 4ZZ 0.19319 0.17327 -0.23959 0.05848 -0.02383 58 4XY -0.12663 -0.16749 0.44109 -0.16336 -0.30874 59 4XZ -0.24790 0.18254 0.09060 -0.24836 0.15069 60 4YZ 0.14454 -0.06465 -0.00657 -0.01822 0.06638 61 5 C 1S -0.02135 0.00531 -0.01332 -0.05029 0.06185 62 2S 0.02725 -0.02473 -0.06963 0.04918 0.03391 63 2PX 0.07703 0.00650 -0.04090 0.03174 -0.07527 64 2PY 0.07331 -0.01708 0.05065 0.11085 -0.07440 65 2PZ 0.04931 -0.00325 0.03466 0.11288 -0.08823 66 3S 0.96900 -0.02214 0.36301 0.80859 -1.22627 67 3PX 0.13742 -0.07975 0.12691 0.04269 -0.27650 68 3PY -0.10386 -0.03235 0.13842 0.30540 -0.19376 69 3PZ 0.21556 -0.03881 0.07194 0.10095 -0.41622 70 4XX 0.23746 -0.08187 0.07654 0.13878 -0.11245 71 4YY 0.00407 0.10554 -0.22878 0.01604 -0.05524 72 4ZZ -0.30722 -0.00092 0.16986 -0.29161 0.27637 73 4XY -0.18171 -0.00394 -0.04712 -0.55962 0.34847 74 4XZ -0.14938 0.12750 -0.05691 -0.13742 -0.11179 75 4YZ 0.09029 -0.10127 0.23913 0.23088 -0.23778 76 6 C 1S 0.02346 -0.01282 0.01900 0.05101 0.02345 77 2S -0.01285 -0.00022 -0.08725 0.01418 0.01715 78 2PX -0.11186 0.04820 -0.07185 -0.07938 -0.08082 79 2PY -0.00911 0.02325 -0.01782 0.06532 -0.28158 80 2PZ 0.06034 -0.04511 0.03352 0.10761 -0.00562 81 3S -1.01692 0.30238 -0.34263 -0.91667 -0.39954 82 3PX -0.11762 0.11378 0.01999 -0.33736 -0.22630 83 3PY -0.22610 0.10952 0.12809 0.13845 -0.89641 84 3PZ 0.25610 0.07611 0.07284 0.15587 0.12160 85 4XX 0.07539 -0.18894 0.11620 0.37605 -0.07895 86 4YY -0.22672 0.24702 -0.36552 -0.44995 -0.10615 87 4ZZ 0.20032 -0.08604 0.34717 0.17551 0.22052 88 4XY -0.30250 0.10186 0.06911 -0.20028 -0.60099 89 4XZ 0.09032 -0.07090 -0.08635 0.08778 0.11629 90 4YZ -0.18320 -0.09711 -0.02126 -0.32317 0.44278 91 7 H 1S -0.12542 0.02014 -0.15403 -0.04441 -0.06000 92 2S 0.02911 -0.08117 0.07181 0.06236 -0.02480 93 8 H 1S -0.04270 0.10902 0.01116 -0.19157 -0.02507 94 2S 0.16223 -0.07173 0.11084 0.02679 -0.02666 95 9 H 1S 0.17199 -0.00798 -0.08310 0.10891 -0.08689 96 2S -0.05817 -0.02002 0.02669 -0.11143 -0.01502 97 10 H 1S -0.04806 -0.02786 0.10761 0.17672 -0.07659 98 2S -0.19496 -0.00936 0.02722 -0.07135 -0.05171 99 11 H 1S -0.08056 0.03654 0.14891 -0.09488 0.01964 100 2S -0.01948 -0.00581 -0.02091 0.14595 -0.04608 101 12 H 1S 0.08824 -0.11519 0.05405 -0.05095 0.04767 102 2S -0.04461 0.02263 -0.05528 0.03419 -0.05539 103 13 Cl 1S -0.00801 0.00164 -0.00182 0.00625 0.00003 104 2S 0.05069 -0.01364 0.01737 -0.02027 -0.00990 105 2PX -0.02655 0.00725 -0.00854 0.01139 0.00388 106 2PY 0.00859 -0.00167 0.00304 -0.01042 -0.00628 107 2PZ -0.00053 -0.00382 -0.00235 0.00124 0.00032 108 3S -0.15925 0.02763 -0.02720 0.16440 -0.01663 109 3PX 0.07637 -0.01984 0.02334 -0.04366 -0.00811 110 3PY -0.03375 0.00034 -0.00821 0.04766 0.04048 111 3PZ 0.00154 0.01041 0.00628 -0.00538 -0.00238 112 4S 0.10063 0.08748 -0.12856 -0.15412 0.12609 113 4PX -0.01889 -0.05091 0.06814 0.08458 -0.07511 114 4PY -0.02125 -0.03002 -0.00948 0.05134 0.05403 115 4PZ -0.00552 0.00807 0.00804 0.00445 -0.00152 116 5XX -0.07348 0.02135 -0.01850 -0.00818 0.02212 117 5YY 0.15856 -0.03414 0.03708 -0.06875 -0.02214 118 5ZZ 0.14614 -0.04949 0.05821 -0.05159 -0.03202 119 5XY 0.06471 -0.00544 0.01909 -0.06687 -0.01393 120 5XZ -0.00446 -0.03919 -0.02511 0.00330 -0.00145 121 5YZ -0.00025 -0.00625 -0.00317 -0.00012 -0.00387 122 14 O 1S -0.00917 0.01419 -0.00944 0.02078 0.00128 123 2S 0.43916 0.21109 -0.18599 0.05746 -0.12386 124 2PX -0.17826 -0.00943 0.02590 0.09762 0.04762 125 2PY -0.12412 -0.01196 0.01556 -0.00857 0.01264 126 2PZ 0.00890 0.02467 0.00960 -0.00142 0.00191 127 3S -1.09584 -0.70999 0.57096 -0.32877 0.21655 128 3PX 0.76517 0.13463 -0.18853 -0.58240 -0.23088 129 3PY 0.27342 0.17014 -0.15099 0.23990 -0.02598 130 3PZ -0.03924 -0.23120 -0.11416 -0.00263 -0.02519 131 4XX 0.08755 -0.16790 0.14246 -0.29026 0.02692 132 4YY -0.06845 0.09455 -0.01799 0.13733 0.01258 133 4ZZ -0.00089 0.15376 -0.17731 0.25775 -0.03821 134 4XY -0.41444 -0.03378 0.09007 0.27501 0.05525 135 4XZ 0.04256 0.34622 0.18267 0.02804 0.06215 136 4YZ 0.02450 0.41575 0.19093 0.00572 0.03920 137 15 H 1S -0.28395 0.19652 -0.13554 0.52262 0.04035 138 2S -0.10232 -0.01763 0.01394 0.04897 0.05948 139 16 H 1S -0.06237 -0.19319 0.00795 -0.04375 0.04154 140 2S -0.00997 0.01537 -0.03019 0.00046 -0.01353 141 17 H 1S -0.04213 0.08853 0.24177 0.04568 0.07614 142 2S 0.05661 0.05870 -0.06456 -0.10134 0.03186 131 132 133 134 135 V V V V V Eigenvalues -- 2.70857 2.82751 2.98233 3.06877 3.93690 1 1 C 1S -0.02319 0.02283 0.02693 0.03297 0.00133 2 2S 0.03839 -0.13669 0.07630 -0.15681 0.28399 3 2PX 0.04001 -0.12583 0.05727 -0.24582 -0.04108 4 2PY -0.04822 -0.02303 0.00947 0.05277 0.03662 5 2PZ 0.01728 0.00999 -0.01612 -0.00201 -0.02237 6 3S 0.07213 -0.22342 -0.81885 -0.27510 -0.87874 7 3PX 0.01765 -0.26427 0.32706 -0.30588 -0.10788 8 3PY -0.15853 0.13407 0.38133 -0.12588 0.36332 9 3PZ 0.09436 -0.05400 -0.13604 0.12947 0.14530 10 4XX 0.13301 -0.19004 -0.02508 -0.41570 -0.10047 11 4YY 0.00359 0.17688 0.01249 0.35107 -0.08720 12 4ZZ -0.15440 0.15043 0.10122 0.18452 -0.01215 13 4XY -0.01932 0.08406 -0.50000 0.11355 0.09417 14 4XZ 0.01255 0.00925 0.09640 -0.01500 -0.00870 15 4YZ -0.12582 0.01864 0.09787 -0.04689 -0.01448 16 2 C 1S 0.01146 -0.10320 -0.04682 0.02039 0.08295 17 2S -0.10147 0.62324 0.14227 -0.51041 -0.89524 18 2PX 0.01498 0.40118 0.14159 -0.34326 0.03913 19 2PY -0.07323 0.40879 -0.56993 -0.24994 0.02773 20 2PZ 0.00649 -0.01970 0.01889 0.01170 -0.00254 21 3S -0.55719 3.46935 1.42796 -0.53482 -1.07368 22 3PX -0.35382 0.98057 0.16303 -0.73642 -1.78716 23 3PY -0.12609 0.35346 -0.79469 -0.76298 -2.07427 24 3PZ -0.00119 -0.01361 0.04521 0.00545 0.05770 25 4XX -0.35093 0.24163 -0.53171 0.73765 0.39003 26 4YY 0.28264 0.29703 0.73674 -0.74117 0.55972 27 4ZZ 0.08309 -0.78853 -0.31824 0.18978 0.45646 28 4XY -0.06791 0.23955 -0.77824 -0.75765 0.02238 29 4XZ 0.06372 -0.01281 0.04024 0.04173 0.00970 30 4YZ -0.02223 -0.05253 -0.05474 0.04464 -0.00459 31 3 C 1S -0.00618 0.08403 0.03428 0.04363 0.05468 32 2S -0.10137 0.08548 -0.37037 -0.09484 -0.18959 33 2PX 0.05446 0.11359 0.17466 -0.07010 -0.01436 34 2PY -0.04282 -0.04304 -0.53855 0.11531 -0.07109 35 2PZ 0.00171 0.00231 0.01653 -0.00353 0.00081 36 3S 0.22160 -2.43157 -1.02268 -0.94551 -1.21530 37 3PX 0.35779 0.36896 0.33517 0.54270 1.18338 38 3PY 0.41434 -0.52833 -0.92638 0.69865 0.22053 39 3PZ -0.05406 0.00989 0.03807 -0.02117 0.00749 40 4XX -0.11762 0.19474 0.39806 0.38036 0.04090 41 4YY 0.02626 -0.50931 -0.68344 -0.28788 0.17932 42 4ZZ -0.03287 0.49402 0.27916 0.19371 0.24589 43 4XY 0.01467 -0.20546 0.45868 -0.65087 0.11276 44 4XZ 0.02066 0.00858 -0.00901 0.02676 -0.00441 45 4YZ -0.03125 0.04868 0.03891 0.02355 0.00238 46 4 C 1S 0.05191 -0.03935 -0.00906 -0.03996 -0.03622 47 2S -0.02855 -0.07162 -0.01222 0.09423 0.17852 48 2PX 0.19722 0.14401 -0.03350 0.15092 -0.00150 49 2PY -0.03172 0.13916 -0.01321 0.17456 0.03116 50 2PZ 0.05432 0.00098 -0.01024 0.00119 -0.00298 51 3S -0.75160 0.82194 0.12369 0.98185 0.83769 52 3PX 0.90742 0.19217 -0.34409 0.37800 0.07346 53 3PY 0.01000 0.46026 -0.07130 0.42246 0.30185 54 3PZ 0.18441 0.05975 -0.06921 0.01617 -0.01830 55 4XX -0.57803 -0.01669 0.27309 -0.01884 -0.14633 56 4YY 0.38961 0.17456 -0.23736 0.05355 -0.12357 57 4ZZ 0.31404 -0.23562 -0.06239 -0.16894 -0.10319 58 4XY 0.24482 0.40460 0.04109 0.38110 -0.03316 59 4XZ -0.25785 -0.01419 0.07333 -0.01673 0.00948 60 4YZ 0.09053 0.00249 -0.00047 0.00008 -0.00323 61 5 C 1S -0.00325 -0.00055 0.01470 0.00313 -0.04428 62 2S -0.00743 -0.03122 0.03486 0.13792 0.30846 63 2PX 0.29293 0.01059 -0.05924 0.04817 -0.00156 64 2PY -0.21993 -0.07108 0.02030 -0.01087 0.02524 65 2PZ -0.04657 -0.01031 -0.02116 -0.01511 0.00519 66 3S 0.12453 -0.29710 -0.47922 -0.31629 0.00867 67 3PX 0.87286 0.21303 -0.14626 0.07361 -0.04789 68 3PY -0.79378 -0.02153 0.08090 -0.24021 -0.06314 69 3PZ -0.07833 -0.18744 -0.02712 -0.03731 0.03260 70 4XX 0.72776 0.14028 -0.09509 0.07589 -0.17993 71 4YY -0.57604 -0.10950 0.08276 -0.10637 -0.15727 72 4ZZ -0.15499 -0.03437 0.02988 -0.04213 -0.17116 73 4XY 0.00912 0.13470 0.16858 0.09903 -0.00428 74 4XZ 0.36804 0.06415 -0.03651 0.06158 0.00171 75 4YZ -0.42707 -0.06397 0.05096 -0.06918 0.01015 76 6 C 1S -0.04232 -0.01438 -0.02908 0.00551 -0.05063 77 2S -0.02086 -0.10264 -0.06896 -0.00353 0.42241 78 2PX 0.04010 -0.00609 0.05930 -0.01415 0.04358 79 2PY -0.20488 -0.05081 0.11487 -0.08190 -0.00194 80 2PZ -0.08504 -0.01952 -0.03384 -0.00857 -0.00125 81 3S 0.81385 0.47033 0.85235 0.01254 0.28357 82 3PX 0.16698 0.15692 0.16778 -0.15235 -0.21478 83 3PY -0.64297 -0.18632 0.32224 -0.24851 0.10021 84 3PZ -0.37551 -0.04662 -0.12621 -0.10063 -0.15165 85 4XX -0.24368 -0.04875 -0.17191 -0.11606 -0.24859 86 4YY 0.26549 0.07441 0.21048 0.10359 -0.19892 87 4ZZ -0.09213 -0.02689 -0.06808 0.04146 -0.19596 88 4XY -0.39088 -0.05366 0.19434 -0.15064 -0.01780 89 4XZ -0.19150 -0.01657 -0.03223 0.02578 -0.00272 90 4YZ 0.38916 0.12011 -0.11874 0.08399 -0.00692 91 7 H 1S 0.04371 -0.00928 -0.02083 0.01100 0.03492 92 2S 0.02544 -0.04644 -0.01882 0.02366 0.03577 93 8 H 1S 0.05508 0.00591 0.03486 0.00725 -0.00077 94 2S 0.06081 0.00707 -0.08382 -0.08923 -0.20323 95 9 H 1S 0.02458 -0.01880 0.01802 0.03246 0.02736 96 2S 0.00389 -0.04174 0.03020 0.02214 -0.00731 97 10 H 1S 0.00061 -0.00418 -0.02565 -0.01769 0.01485 98 2S -0.05058 0.16267 0.08222 0.00585 -0.05981 99 11 H 1S -0.10362 0.03950 0.04199 0.02542 -0.01978 100 2S -0.02406 -0.02655 -0.05357 -0.03889 -0.00707 101 12 H 1S -0.05731 0.01629 0.02952 -0.00665 -0.02717 102 2S 0.01404 -0.05188 -0.02321 -0.01356 0.00352 103 13 Cl 1S 0.00295 -0.00228 -0.00438 -0.00869 -0.00643 104 2S 0.00100 0.01247 0.02458 0.04226 0.00807 105 2PX -0.00271 0.00183 -0.01319 -0.02071 -0.00492 106 2PY 0.00310 0.00399 -0.00185 -0.00013 0.00335 107 2PZ -0.00068 -0.00072 -0.00004 -0.00047 -0.00042 108 3S 0.10104 -0.05912 -0.10617 -0.22662 -0.21861 109 3PX 0.01536 -0.02974 0.05049 0.07110 0.04494 110 3PY -0.02001 -0.01677 0.02156 -0.00942 -0.02950 111 3PZ 0.00402 0.00315 -0.00052 0.00168 0.00305 112 4S -0.30590 0.07716 -0.13142 -0.09552 -0.10409 113 4PX 0.17777 -0.02610 0.07284 0.02100 0.10251 114 4PY -0.00730 0.07448 0.00946 -0.04927 0.10619 115 4PZ 0.00436 -0.00809 0.00346 0.00534 -0.00225 116 5XX -0.03925 0.01941 -0.01230 0.00249 0.02756 117 5YY -0.00868 0.02676 0.07793 0.13861 0.08597 118 5ZZ 0.00695 0.04297 0.07720 0.13561 0.02879 119 5XY 0.00189 -0.01518 0.02552 -0.00726 -0.01476 120 5XZ -0.00026 0.00053 -0.00388 -0.00470 -0.00026 121 5YZ 0.00472 -0.00032 -0.00025 0.00136 -0.00362 122 14 O 1S -0.00018 0.03960 0.00135 -0.03236 -0.54619 123 2S -0.15757 0.84271 0.02484 -0.26673 -0.48777 124 2PX 0.01787 -0.04002 -0.02206 -0.02284 0.06756 125 2PY 0.02136 -0.02320 -0.05586 -0.15145 0.22858 126 2PZ 0.00050 0.00277 0.00173 0.00536 -0.00893 127 3S 0.46291 -2.67915 0.01854 1.31384 6.79496 128 3PX -0.07876 0.86801 -0.08634 -0.88127 -0.40630 129 3PY -0.23397 1.36700 -0.12141 -0.57728 -1.20655 130 3PZ 0.00312 -0.06515 0.01075 0.03709 0.04952 131 4XX -0.19026 0.13566 -0.43643 0.05627 -1.77450 132 4YY 0.23612 -0.60759 0.47191 0.17681 -1.71202 133 4ZZ -0.03002 0.49836 0.04606 -0.18672 -1.88563 134 4XY 0.01780 -0.70730 0.09084 0.71019 0.07912 135 4XZ 0.00887 0.02982 -0.00044 -0.01921 -0.00774 136 4YZ 0.00071 0.05774 -0.02322 -0.02410 -0.00838 137 15 H 1S 0.04185 0.00399 0.23242 0.20528 0.01006 138 2S 0.00680 -0.19732 -0.01978 0.19356 -0.56547 139 16 H 1S 0.01600 -0.03110 -0.00774 -0.02451 0.04286 140 2S 0.05897 -0.10270 0.02602 0.11680 0.16139 141 17 H 1S 0.06661 -0.05440 -0.04099 -0.04207 0.05636 142 2S 0.07633 -0.03271 0.08340 0.07357 -0.05451 136 137 138 139 140 V V V V V Eigenvalues -- 4.07877 4.17859 4.26424 4.30858 4.43855 1 1 C 1S -0.08321 0.27994 -0.23426 -0.02746 0.09457 2 2S 0.53549 -1.50468 1.25465 0.21177 -0.51386 3 2PX 0.01403 0.01590 0.01788 -0.05704 -0.06321 4 2PY -0.01461 0.01489 0.06034 -0.01187 -0.05124 5 2PZ 0.00076 -0.00860 -0.00038 0.00468 0.02486 6 3S 0.00560 -1.34702 1.05813 -0.07587 -0.78690 7 3PX -0.09835 -0.20258 -0.00847 -0.05340 0.16816 8 3PY 0.07285 -0.09175 0.16027 -0.02088 0.04551 9 3PZ 0.04587 0.02651 -0.01762 -0.05113 -0.11517 10 4XX -0.27792 0.96784 -0.81585 -0.20147 0.28868 11 4YY -0.31503 0.99062 -0.90455 -0.07173 0.47142 12 4ZZ -0.32678 1.08429 -0.89403 -0.12000 0.35793 13 4XY 0.01060 -0.05088 -0.00372 0.02189 0.10259 14 4XZ -0.00566 0.01739 -0.00284 -0.00844 -0.04999 15 4YZ -0.02119 0.04059 0.02400 -0.01338 -0.04547 16 2 C 1S -0.13935 0.11293 -0.21522 0.13294 0.17403 17 2S 1.01725 -0.66911 1.09845 -0.76330 -0.88954 18 2PX 0.04554 0.15031 -0.05980 0.01274 0.07017 19 2PY -0.20936 -0.11073 -0.02165 0.08587 -0.09273 20 2PZ 0.00742 0.00168 0.01025 -0.00074 0.01202 21 3S -0.38361 -0.72041 0.32322 -0.04989 -0.59676 22 3PX -0.63742 -0.62083 -0.59338 0.21458 0.54420 23 3PY -0.14960 0.13335 -1.38731 0.72645 0.90473 24 3PZ -0.00927 0.02036 0.04236 -0.03356 -0.04421 25 4XX -0.53608 0.34638 -0.68535 0.57143 0.69485 26 4YY -0.53065 0.63693 -0.96210 0.50003 0.88998 27 4ZZ -0.51473 0.42266 -0.75770 0.48377 0.58596 28 4XY -0.15409 -0.01167 -0.14840 0.03016 -0.03214 29 4XZ 0.00926 -0.00474 0.00609 -0.00074 0.00735 30 4YZ 0.00211 -0.01713 0.00612 0.00374 0.00212 31 3 C 1S -0.32649 -0.17582 -0.03856 0.16128 -0.18060 32 2S 2.03132 0.88433 0.39207 -1.09260 0.98551 33 2PX -0.02270 0.09394 -0.02633 -0.00734 0.10857 34 2PY -0.02312 -0.10761 0.16875 -0.02760 -0.10923 35 2PZ -0.00261 0.00021 -0.00095 0.00603 0.01871 36 3S 0.95537 1.17077 -0.60954 0.03080 1.75472 37 3PX 0.47987 -0.04101 0.58352 -0.32564 -0.59451 38 3PY 0.37267 0.34561 -0.32938 -0.00106 -0.10583 39 3PZ 0.00714 -0.03058 -0.00382 -0.00324 -0.01818 40 4XX -1.15700 -0.58519 -0.17759 0.75002 -0.67691 41 4YY -1.32967 -0.79738 -0.22171 0.55011 -0.94855 42 4ZZ -1.26219 -0.67450 -0.16056 0.61292 -0.65756 43 4XY 0.00474 0.03851 -0.17025 -0.04079 0.01746 44 4XZ 0.00046 0.00891 0.01988 0.00214 0.00711 45 4YZ 0.00387 0.00528 -0.00190 0.00101 0.00700 46 4 C 1S -0.20840 0.00605 0.26472 0.11069 0.12826 47 2S 1.12664 -0.10101 -1.49766 -0.50945 -0.55654 48 2PX 0.06301 0.07692 0.05924 -0.02052 0.01474 49 2PY 0.09263 0.03253 0.08782 -0.02148 0.04914 50 2PZ -0.00908 -0.00435 0.00100 0.00896 0.01537 51 3S 1.09537 0.17567 -0.80065 -0.79374 -1.25696 52 3PX 0.03204 -0.09674 -0.20220 -0.05847 -0.02807 53 3PY 0.04866 -0.05393 0.14149 -0.09869 -0.32077 54 3PZ 0.00859 0.06127 -0.04337 -0.03579 -0.06486 55 4XX -0.68225 0.00053 0.92415 0.43258 0.45094 56 4YY -0.66729 0.10147 1.07716 0.32100 0.51278 57 4ZZ -0.80550 0.02096 1.04340 0.40638 0.43133 58 4XY 0.12108 0.09054 0.06984 -0.04122 0.11738 59 4XZ 0.01585 -0.03606 -0.03140 0.01648 -0.02831 60 4YZ -0.01367 0.02080 0.00245 -0.00947 -0.01358 61 5 C 1S -0.10686 0.19634 0.27623 -0.05365 0.15516 62 2S 0.66116 -1.13364 -1.32300 0.27809 -0.91791 63 2PX 0.03148 0.03440 -0.00134 -0.04046 -0.01750 64 2PY 0.01353 -0.02528 0.06585 -0.00626 0.04748 65 2PZ 0.00684 -0.00947 -0.00001 0.00767 0.03644 66 3S 0.20957 -0.67957 -1.55084 0.19910 -1.11897 67 3PX -0.09447 -0.06924 -0.06038 0.09927 0.19494 68 3PY -0.03976 0.13282 -0.23325 0.02588 -0.18251 69 3PZ 0.03170 0.02004 0.04252 -0.11531 -0.09013 70 4XX -0.34032 0.75713 0.90080 -0.24938 0.57696 71 4YY -0.41896 0.69133 1.00352 -0.16480 0.72310 72 4ZZ -0.40957 0.74177 1.02914 -0.19309 0.61878 73 4XY -0.03603 0.04834 0.02440 0.00202 -0.06710 74 4XZ 0.02854 0.01131 -0.03806 -0.02843 -0.06060 75 4YZ 0.02740 -0.06444 0.00320 0.02898 0.11328 76 6 C 1S -0.08115 0.26734 0.03949 -0.12566 -0.37941 77 2S 0.56117 -1.41039 -0.21299 0.55342 1.93319 78 2PX 0.03555 0.00700 0.03621 -0.04081 -0.10008 79 2PY -0.00880 -0.00809 0.07194 0.00922 0.02673 80 2PZ -0.00672 0.00973 0.01161 -0.00467 0.04485 81 3S 0.17106 -1.06766 0.04041 0.73571 2.67573 82 3PX -0.15373 -0.03852 -0.11141 0.21051 0.33724 83 3PY 0.03804 0.02403 -0.20476 -0.05583 -0.08083 84 3PZ -0.05958 -0.01205 -0.14474 0.10123 -0.00146 85 4XX -0.35233 0.97337 0.16624 -0.43149 -1.39763 86 4YY -0.27182 0.88046 0.13660 -0.42946 -1.54453 87 4ZZ -0.30887 1.00408 0.13656 -0.45436 -1.41029 88 4XY 0.00886 -0.04290 0.08564 0.00434 -0.00536 89 4XZ -0.02838 0.05566 0.00875 -0.00810 0.03651 90 4YZ 0.01650 -0.01205 -0.09762 0.00711 -0.04067 91 7 H 1S 0.06117 -0.08869 0.00115 -0.01100 -0.00083 92 2S -0.04931 0.30275 0.07062 -0.19099 -0.46920 93 8 H 1S 0.03557 -0.08502 -0.03757 0.04040 0.05163 94 2S -0.16636 0.22366 -0.03283 -0.03267 -0.29060 95 9 H 1S 0.06685 -0.07254 -0.03809 -0.01200 -0.01233 96 2S -0.09388 0.19688 0.35957 -0.08823 0.15734 97 10 H 1S 0.04732 -0.06968 -0.06599 0.02810 -0.00768 98 2S -0.13137 0.20970 0.18487 0.00011 0.19105 99 11 H 1S 0.07153 -0.00479 -0.08034 0.00822 0.00522 100 2S -0.23132 0.00711 0.28456 0.07991 0.04221 101 12 H 1S 0.06999 -0.00064 -0.09844 -0.00932 0.01269 102 2S -0.25816 -0.08847 0.30634 0.16327 0.16108 103 13 Cl 1S 0.06790 0.05104 0.01993 0.14070 -0.02878 104 2S -0.31456 -0.24737 -0.09711 -0.67600 0.14070 105 2PX 0.00194 -0.00080 -0.00639 -0.02022 0.00961 106 2PY 0.00170 0.00235 -0.00189 0.00491 -0.00254 107 2PZ -0.00009 -0.00004 0.00068 -0.00078 0.00105 108 3S 2.15151 1.62284 0.64060 4.55880 -0.94711 109 3PX 0.03579 0.03143 0.04298 0.07075 -0.02275 110 3PY -0.01639 -0.01761 0.00691 -0.02053 0.01003 111 3PZ 0.00195 0.00116 -0.00305 0.00291 -0.00432 112 4S -0.31760 -0.00151 -0.15320 0.39052 -0.06314 113 4PX 0.19142 0.01178 0.08484 -0.22348 0.04262 114 4PY -0.03759 0.01315 0.00145 0.05954 -0.00783 115 4PZ 0.00250 0.00222 0.01483 -0.00828 0.00943 116 5XX -0.92401 -0.72528 -0.31227 -2.10038 0.46002 117 5YY -0.95226 -0.73253 -0.27671 -2.04717 0.42964 118 5ZZ -0.96355 -0.76212 -0.29599 -2.06344 0.41703 119 5XY 0.00632 0.00232 -0.00519 0.00408 -0.00979 120 5XZ 0.00199 0.00029 -0.00317 -0.00145 0.00043 121 5YZ 0.00044 -0.00133 -0.00183 -0.00095 -0.00068 122 14 O 1S -0.05070 -0.07029 -0.13881 0.06841 0.07559 123 2S -0.08471 -0.08947 -0.26711 0.14227 0.20765 124 2PX -0.02280 0.03301 -0.01206 -0.01420 0.00854 125 2PY -0.03703 0.05659 -0.01021 -0.00803 0.01032 126 2PZ 0.00048 0.00202 -0.00208 -0.00040 -0.00510 127 3S 0.85548 0.95693 2.23179 -1.08875 -1.35974 128 3PX -0.13125 0.00235 -0.39852 0.29486 0.23875 129 3PY -0.27046 -0.16207 -0.57289 0.30816 0.38405 130 3PZ 0.01680 -0.00698 0.03481 -0.01276 -0.00874 131 4XX -0.13811 -0.24975 -0.37081 0.17675 0.17517 132 4YY -0.06569 -0.26853 -0.28802 0.13501 0.11097 133 4ZZ -0.16901 -0.23157 -0.49983 0.26157 0.29974 134 4XY 0.11431 -0.05488 0.21356 -0.11454 -0.13362 135 4XZ -0.00576 0.00476 -0.01330 0.00387 0.00854 136 4YZ -0.00635 0.00117 -0.01343 0.00787 0.01246 137 15 H 1S 0.00369 -0.00814 -0.00367 0.00331 0.02592 138 2S -0.02158 -0.08486 -0.05337 -0.07764 0.04090 139 16 H 1S 0.04375 -0.08737 0.07053 0.01247 0.00114 140 2S -0.06097 0.31942 -0.29835 -0.04131 0.07207 141 17 H 1S 0.04084 -0.07731 0.05336 0.01336 -0.00521 142 2S -0.10586 0.30545 -0.24204 -0.00522 0.16098 141 142 V V Eigenvalues -- 4.49438 4.63194 1 1 C 1S -0.23518 -0.26044 2 2S 1.01622 1.30737 3 2PX -0.03056 -0.06471 4 2PY 0.04768 0.04145 5 2PZ 0.01208 -0.02019 6 3S 2.22477 2.81630 7 3PX 0.18641 0.20813 8 3PY -0.39857 -0.47259 9 3PZ -0.08947 0.04489 10 4XX -0.94956 -1.19703 11 4YY -0.79563 -0.99558 12 4ZZ -0.82754 -0.90965 13 4XY -0.04157 -0.07561 14 4XZ 0.00114 0.03352 15 4YZ 0.00927 0.02048 16 2 C 1S 0.14954 0.29155 17 2S -0.80260 -1.51926 18 2PX -0.02674 0.05089 19 2PY 0.07132 -0.06444 20 2PZ 0.00677 -0.00313 21 3S -0.80452 -1.86375 22 3PX 0.84883 1.30401 23 3PY 0.66010 1.45804 24 3PZ -0.02908 -0.05348 25 4XX 0.66875 1.33843 26 4YY 0.64518 1.44358 27 4ZZ 0.51774 0.96688 28 4XY 0.03203 -0.04411 29 4XZ -0.00896 -0.00320 30 4YZ -0.00633 -0.03081 31 3 C 1S 0.07306 -0.17978 32 2S -0.49433 0.92477 33 2PX 0.00717 0.15170 34 2PY -0.11329 -0.17901 35 2PZ 0.00592 0.00135 36 3S -0.45907 2.34104 37 3PX -0.28257 -1.03181 38 3PY 0.27993 -0.03070 39 3PZ -0.01712 -0.00205 40 4XX 0.32575 -0.68013 41 4YY 0.32831 -1.03657 42 4ZZ 0.27859 -0.62545 43 4XY 0.10219 0.01958 44 4XZ 0.01061 -0.00966 45 4YZ -0.00405 0.02318 46 4 C 1S -0.32840 0.13816 47 2S 1.62336 -0.75187 48 2PX 0.04314 -0.00276 49 2PY -0.08899 0.03451 50 2PZ 0.01800 -0.02206 51 3S 2.67171 -1.84625 52 3PX -0.22419 0.05628 53 3PY 0.21615 -0.36035 54 3PZ -0.05250 0.10240 55 4XX -1.37288 0.66075 56 4YY -1.21598 0.58913 57 4ZZ -1.19251 0.45583 58 4XY -0.02088 0.06104 59 4XZ -0.05087 0.02249 60 4YZ 0.00093 0.00239 61 5 C 1S 0.29733 -0.15683 62 2S -1.50104 0.81603 63 2PX 0.06470 -0.01981 64 2PY 0.04350 -0.02354 65 2PZ 0.03656 -0.03122 66 3S -2.40383 1.62238 67 3PX -0.34060 0.10975 68 3PY -0.08832 0.09040 69 3PZ -0.06606 0.08369 70 4XX 1.25879 -0.64222 71 4YY 1.10749 -0.65359 72 4ZZ 1.06757 -0.57906 73 4XY -0.07510 0.03421 74 4XZ 0.05356 -0.00079 75 4YZ 0.00048 -0.03397 76 6 C 1S 0.01254 0.16126 77 2S 0.00533 -0.92467 78 2PX 0.01094 0.00770 79 2PY 0.03361 0.01223 80 2PZ 0.00776 -0.04331 81 3S -0.17399 -1.82788 82 3PX -0.08499 -0.03032 83 3PY -0.28893 -0.11445 84 3PZ 0.01812 0.21790 85 4XX 0.05695 0.67235 86 4YY 0.01236 0.75844 87 4ZZ 0.00209 0.59099 88 4XY 0.10752 0.04775 89 4XZ -0.00193 -0.04547 90 4YZ -0.11210 0.00220 91 7 H 1S 0.00593 0.01000 92 2S 0.00121 0.13556 93 8 H 1S 0.00474 0.02334 94 2S 0.00255 0.32073 95 9 H 1S 0.01526 -0.01854 96 2S 0.33877 -0.19098 97 10 H 1S -0.02034 0.00104 98 2S 0.26966 -0.22017 99 11 H 1S 0.01398 0.02484 100 2S -0.35059 0.16433 101 12 H 1S -0.00451 0.04540 102 2S -0.36172 0.06795 103 13 Cl 1S 0.00352 -0.01763 104 2S -0.01606 0.08864 105 2PX 0.00314 0.01219 106 2PY 0.00169 -0.00171 107 2PZ 0.00055 0.00001 108 3S 0.11876 -0.59099 109 3PX -0.03484 -0.03760 110 3PY -0.00570 0.00681 111 3PZ -0.00266 0.00042 112 4S 0.19732 0.05205 113 4PX -0.11016 -0.01595 114 4PY -0.01072 -0.00204 115 4PZ -0.00048 -0.00631 116 5XX -0.03834 0.31313 117 5YY -0.06790 0.26727 118 5ZZ -0.04372 0.25500 119 5XY 0.00852 -0.00793 120 5XZ 0.00105 0.00324 121 5YZ 0.00175 -0.00086 122 14 O 1S 0.07345 0.09980 123 2S 0.21005 0.36039 124 2PX -0.00201 0.00654 125 2PY -0.00731 0.01602 126 2PZ -0.00109 0.00064 127 3S -1.29704 -2.00105 128 3PX 0.22428 0.39993 129 3PY 0.41344 0.64764 130 3PZ -0.01316 -0.02977 131 4XX 0.15941 0.17527 132 4YY 0.11411 0.08566 133 4ZZ 0.30699 0.44112 134 4XY -0.11630 -0.21627 135 4XZ 0.00398 0.01015 136 4YZ 0.00871 0.01656 137 15 H 1S 0.03826 0.06550 138 2S -0.02155 -0.01946 139 16 H 1S -0.02434 -0.04784 140 2S -0.32430 -0.26217 141 17 H 1S -0.00453 -0.01986 142 2S -0.14992 -0.27499 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05109 2 2S -0.05304 0.30494 3 2PX 0.00456 -0.01110 0.37682 4 2PY -0.00319 0.00045 0.00532 0.40536 5 2PZ 0.00036 0.00143 0.00315 0.00479 0.41054 6 3S -0.19274 0.28739 0.02345 -0.00493 0.00178 7 3PX -0.00053 -0.00764 0.17013 0.00301 0.00236 8 3PY 0.00097 0.00306 -0.00459 0.17901 0.00366 9 3PZ -0.00020 0.00089 0.00576 0.00110 0.19303 10 4XX -0.01501 -0.00645 0.01718 -0.00887 0.00134 11 4YY -0.01708 -0.00230 -0.00977 0.00307 0.01175 12 4ZZ -0.01806 0.00013 -0.00865 0.01188 -0.01471 13 4XY 0.00066 -0.00108 -0.00690 -0.00830 0.00227 14 4XZ -0.00046 0.00103 0.00006 0.00239 -0.00711 15 4YZ -0.00059 0.00135 0.00240 0.01220 0.01703 16 2 C 1S 0.01297 -0.02424 -0.07431 0.01490 -0.00089 17 2S -0.02556 0.04288 0.16230 -0.03219 0.00393 18 2PX 0.06035 -0.11931 -0.30044 0.07833 -0.00487 19 2PY -0.01503 0.03061 0.07734 0.00070 0.00089 20 2PZ 0.00118 0.00036 -0.00151 0.00651 0.03775 21 3S 0.00042 0.01780 0.14994 -0.03829 -0.01008 22 3PX -0.00243 -0.01556 -0.07159 0.02501 -0.00442 23 3PY 0.00084 0.00020 0.00731 0.01779 -0.00007 24 3PZ 0.00083 0.00025 -0.00114 0.00292 0.00169 25 4XX -0.00699 0.01180 0.00571 -0.00407 0.00038 26 4YY 0.00298 -0.00665 -0.01310 0.00533 0.00048 27 4ZZ 0.00119 -0.00274 -0.00431 0.00216 -0.00091 28 4XY 0.00238 -0.00408 -0.00730 -0.01165 -0.00040 29 4XZ -0.00003 -0.00002 0.00031 -0.00016 -0.01266 30 4YZ -0.00016 0.00014 0.00067 0.00048 0.00400 31 3 C 1S -0.00473 0.00994 0.02193 -0.00977 0.00016 32 2S 0.00972 -0.02122 -0.04912 0.02459 -0.00115 33 2PX -0.00603 0.01208 0.00882 -0.00398 0.00096 34 2PY 0.01120 -0.02698 -0.04080 0.02293 -0.00113 35 2PZ 0.00091 0.00187 0.00176 0.00187 -0.03763 36 3S 0.01309 -0.02391 -0.08353 0.03776 0.00433 37 3PX -0.00023 0.00336 -0.00763 0.00929 -0.00344 38 3PY 0.01012 -0.01770 -0.04196 0.03461 0.00290 39 3PZ 0.00084 0.00066 0.00180 0.00137 -0.04022 40 4XX -0.00148 0.00309 0.00806 -0.00359 0.00003 41 4YY 0.00072 -0.00109 -0.00243 0.00015 0.00007 42 4ZZ -0.00040 0.00061 0.00111 0.00034 -0.00035 43 4XY 0.00122 -0.00223 -0.00758 0.00333 -0.00029 44 4XZ -0.00003 -0.00002 0.00047 -0.00006 -0.00120 45 4YZ -0.00002 0.00009 0.00019 0.00033 0.00014 46 4 C 1S -0.00147 0.00282 0.00227 -0.00602 0.00071 47 2S 0.00277 -0.00391 -0.00359 0.01017 -0.00186 48 2PX -0.00255 0.00458 -0.00957 -0.01212 0.00360 49 2PY 0.00561 -0.00948 -0.01655 0.02051 -0.00247 50 2PZ -0.00060 0.00167 -0.00041 -0.00394 0.00267 51 3S 0.00675 -0.01319 -0.01925 0.03901 -0.00061 52 3PX -0.00085 0.00307 -0.01033 -0.00288 0.00375 53 3PY 0.00402 -0.00838 -0.01371 0.02273 -0.00459 54 3PZ -0.00061 0.00145 -0.00148 -0.00815 0.00777 55 4XX -0.00016 0.00050 0.00038 0.00027 -0.00014 56 4YY 0.00012 -0.00041 -0.00142 -0.00006 -0.00016 57 4ZZ -0.00004 0.00014 0.00073 -0.00024 0.00022 58 4XY -0.00007 0.00056 -0.00171 -0.00079 -0.00000 59 4XZ 0.00015 -0.00023 0.00015 0.00019 -0.00061 60 4YZ -0.00005 0.00028 -0.00018 -0.00030 -0.00165 61 5 C 1S -0.00253 0.00497 -0.00221 -0.01133 -0.00327 62 2S 0.00469 -0.01288 0.00553 0.02854 0.00507 63 2PX 0.00211 -0.00255 0.00120 0.00089 -0.00792 64 2PY 0.01125 -0.02889 0.01919 0.04789 0.00400 65 2PZ -0.00151 0.00216 -0.00292 0.01137 -0.00773 66 3S 0.00587 -0.00945 0.00654 0.04400 0.03530 67 3PX 0.00090 0.00091 0.00377 -0.01219 -0.01008 68 3PY 0.00800 -0.01558 0.01404 0.03511 0.00917 69 3PZ -0.00215 0.00304 -0.00433 0.01458 -0.00871 70 4XX 0.00017 -0.00054 0.00128 0.00242 -0.00056 71 4YY -0.00185 0.00356 -0.00439 -0.00916 0.00096 72 4ZZ 0.00072 -0.00202 0.00187 0.00416 -0.00083 73 4XY -0.00091 0.00218 -0.00221 -0.00448 0.00051 74 4XZ -0.00026 0.00056 -0.00109 -0.00162 0.00078 75 4YZ 0.00027 -0.00079 0.00040 0.00069 0.00046 76 6 C 1S 0.01055 -0.01971 0.03309 0.05171 -0.01660 77 2S -0.01948 0.03189 -0.06648 -0.10407 0.03555 78 2PX -0.03796 0.07614 -0.08993 -0.14559 0.04643 79 2PY -0.04965 0.10513 -0.14228 -0.19551 0.07135 80 2PZ 0.01922 -0.04056 0.04949 0.07186 -0.01850 81 3S 0.00548 0.00486 -0.06939 -0.11105 0.02666 82 3PX -0.00913 0.02509 -0.05248 -0.06226 0.01604 83 3PY -0.01047 0.03160 -0.06719 -0.08580 0.03790 84 3PZ 0.00572 -0.01483 0.02540 0.03160 -0.01071 85 4XX -0.00029 -0.00011 0.00846 -0.00243 0.00173 86 4YY -0.00379 0.00631 -0.00760 0.00395 0.00456 87 4ZZ 0.00176 -0.00425 0.00226 0.00534 -0.00778 88 4XY -0.00447 0.00869 -0.00269 -0.00872 0.00426 89 4XZ 0.00152 -0.00277 0.00096 0.00377 0.00307 90 4YZ 0.00219 -0.00415 0.00442 0.00512 0.00722 91 7 H 1S 0.00801 -0.02108 0.01210 0.01926 -0.02690 92 2S 0.01020 -0.02279 0.01649 0.04151 -0.05669 93 8 H 1S 0.00919 -0.01997 0.02848 0.01558 -0.00049 94 2S 0.01085 -0.02166 0.05492 0.02883 -0.00281 95 9 H 1S 0.00471 -0.01099 0.00892 0.01540 0.00297 96 2S 0.00391 -0.00968 0.00923 0.01915 -0.01455 97 10 H 1S -0.00821 0.01806 -0.01840 -0.03159 0.00459 98 2S -0.00955 0.02346 -0.02570 -0.05530 0.00361 99 11 H 1S -0.00095 0.00116 0.00273 -0.00291 -0.00350 100 2S -0.00020 -0.00089 0.00036 -0.00045 -0.00656 101 12 H 1S -0.00024 0.00030 0.00355 -0.00249 0.00584 102 2S 0.00029 -0.00173 0.00500 0.00125 0.00656 103 13 Cl 1S -0.00021 0.00058 0.00174 -0.00101 0.00001 104 2S 0.00080 -0.00246 -0.00726 0.00437 -0.00012 105 2PX -0.00432 0.01010 0.02428 -0.00936 0.00038 106 2PY 0.00164 -0.00249 -0.00724 0.00465 -0.00012 107 2PZ 0.00008 0.00060 0.00080 -0.00023 -0.00378 108 3S -0.00231 0.00475 0.01945 -0.01092 -0.00004 109 3PX 0.01191 -0.02459 -0.06752 0.02629 -0.00118 110 3PY -0.00462 0.00527 0.02047 -0.01308 0.00038 111 3PZ -0.00019 -0.00142 -0.00227 0.00062 0.01107 112 4S -0.00074 0.00126 0.01572 -0.01104 0.00236 113 4PX 0.00557 -0.01168 -0.04295 0.01891 -0.00239 114 4PY -0.00323 0.00485 0.01474 -0.01315 0.00006 115 4PZ -0.00025 -0.00089 -0.00142 0.00026 0.00964 116 5XX -0.00056 0.00106 0.00026 -0.00062 -0.00019 117 5YY 0.00003 -0.00028 0.00080 0.00062 -0.00006 118 5ZZ 0.00006 -0.00030 0.00061 -0.00026 0.00015 119 5XY -0.00050 0.00123 0.00314 -0.00208 0.00030 120 5XZ -0.00014 0.00004 -0.00012 -0.00020 0.00380 121 5YZ 0.00003 -0.00001 -0.00002 -0.00000 -0.00086 122 14 O 1S -0.00483 0.00850 0.01894 0.00706 0.00042 123 2S 0.01007 -0.01853 -0.04294 -0.01594 -0.00273 124 2PX -0.01752 0.03220 0.06222 0.01047 0.00146 125 2PY 0.00145 0.00303 0.01190 0.00289 -0.00272 126 2PZ -0.00065 -0.00192 -0.00101 -0.00834 -0.03357 127 3S 0.02132 -0.03214 -0.09963 -0.04288 0.00241 128 3PX -0.01143 0.02076 0.03922 0.00940 -0.00173 129 3PY 0.00148 -0.00158 0.00640 0.00915 -0.00483 130 3PZ -0.00103 -0.00073 0.00059 -0.00699 -0.02673 131 4XX -0.00230 0.00408 0.01266 0.00131 -0.00026 132 4YY 0.00024 -0.00119 -0.00340 0.00116 -0.00037 133 4ZZ -0.00054 0.00012 0.00029 0.00025 -0.00086 134 4XY 0.00028 -0.00041 0.00300 -0.00173 -0.00006 135 4XZ 0.00007 -0.00020 -0.00034 -0.00045 -0.00253 136 4YZ -0.00002 0.00009 0.00011 0.00024 0.00164 137 15 H 1S -0.01002 0.01782 0.04282 0.00459 0.00200 138 2S -0.00823 0.01566 0.05609 0.00908 0.00311 139 16 H 1S -0.05274 0.10180 -0.06996 0.07546 -0.24587 140 2S -0.00497 0.02001 -0.05789 0.06100 -0.20672 141 17 H 1S -0.05319 0.10254 -0.04365 0.20391 0.16850 142 2S -0.00577 0.01987 -0.04040 0.16853 0.14137 6 7 8 9 10 6 3S 0.32677 7 3PX 0.01558 0.08336 8 3PY -0.01115 -0.00249 0.08753 9 3PZ 0.00325 0.00279 0.00321 0.09387 10 4XX -0.00458 0.00693 -0.00425 0.00099 0.00173 11 4YY -0.00221 -0.00386 0.00181 0.00508 -0.00051 12 4ZZ 0.00058 -0.00366 0.00533 -0.00698 -0.00068 13 4XY -0.00151 -0.00248 -0.00320 0.00102 0.00002 14 4XZ -0.00005 -0.00042 0.00198 -0.00315 -0.00012 15 4YZ 0.00219 0.00104 0.00483 0.00786 -0.00008 16 2 C 1S -0.00636 -0.01925 0.00268 -0.00208 -0.00733 17 2S 0.03116 0.05088 -0.01613 0.00588 0.01369 18 2PX -0.13561 -0.13669 0.03904 -0.00282 -0.01113 19 2PY 0.06187 0.05590 0.00888 0.00654 0.00502 20 2PZ -0.03520 -0.01095 0.02673 0.02039 -0.00018 21 3S 0.00752 0.04576 -0.01648 0.00150 0.01208 22 3PX -0.00079 -0.02719 0.00712 -0.00176 -0.00443 23 3PY -0.00409 0.00592 0.00529 -0.00291 -0.00016 24 3PZ -0.02041 -0.00640 0.01606 0.00231 -0.00015 25 4XX 0.01694 0.00408 -0.00238 0.00066 -0.00007 26 4YY -0.01246 -0.00665 0.00352 -0.00053 -0.00037 27 4ZZ -0.00200 -0.00104 0.00088 -0.00050 -0.00059 28 4XY -0.00335 -0.00252 -0.00418 0.00017 0.00022 29 4XZ -0.00011 -0.00007 -0.00068 -0.00665 -0.00002 30 4YZ 0.00360 0.00080 -0.00328 -0.00013 0.00000 31 3 C 1S 0.02523 0.01832 -0.00546 0.00090 0.00047 32 2S -0.05155 -0.03756 0.01539 -0.00245 -0.00093 33 2PX 0.04804 0.02713 -0.00862 0.00091 -0.00142 34 2PY -0.05351 -0.03648 0.00126 -0.00400 0.00006 35 2PZ -0.04288 -0.00794 0.03935 -0.00199 -0.00007 36 3S -0.06913 -0.05272 0.01627 -0.00593 -0.00363 37 3PX 0.01273 0.00377 0.00497 0.00005 -0.00057 38 3PY -0.03160 -0.02087 0.01365 -0.00130 -0.00195 39 3PZ -0.03433 -0.00602 0.03144 -0.00553 0.00005 40 4XX 0.00495 0.00526 -0.00161 -0.00023 0.00020 41 4YY -0.00147 -0.00191 0.00016 0.00036 0.00010 42 4ZZ 0.00198 0.00126 -0.00014 -0.00007 -0.00004 43 4XY -0.00182 -0.00264 0.00178 -0.00020 -0.00036 44 4XZ 0.00073 0.00037 -0.00059 -0.00093 0.00003 45 4YZ -0.00148 -0.00029 0.00165 0.00029 -0.00002 46 4 C 1S 0.00464 0.00115 -0.00441 0.00033 -0.00011 47 2S -0.00891 -0.00133 0.00986 -0.00095 0.00057 48 2PX 0.01885 0.00154 -0.00540 0.00775 -0.00169 49 2PY -0.03530 -0.01583 0.02233 -0.00394 -0.00064 50 2PZ 0.00152 0.00048 -0.00893 0.00488 0.00017 51 3S -0.01540 -0.00662 0.02634 0.00251 0.00076 52 3PX 0.01438 0.00093 -0.00231 0.00419 -0.00173 53 3PY -0.01862 -0.00808 0.01815 -0.00165 -0.00076 54 3PZ 0.00183 -0.00015 -0.00691 0.00570 -0.00005 55 4XX 0.00114 0.00009 0.00048 -0.00009 -0.00004 56 4YY -0.00171 -0.00129 0.00044 -0.00007 -0.00007 57 4ZZ 0.00103 0.00097 -0.00128 0.00025 0.00004 58 4XY 0.00050 -0.00155 -0.00057 0.00021 0.00010 59 4XZ -0.00187 -0.00014 0.00036 -0.00003 0.00008 60 4YZ -0.00068 -0.00036 0.00163 -0.00023 -0.00006 61 5 C 1S 0.00568 -0.00270 -0.00696 -0.00293 0.00075 62 2S -0.00837 0.00561 0.01529 0.00313 -0.00195 63 2PX -0.03198 0.00077 0.00727 -0.01107 0.00103 64 2PY -0.04705 0.03028 0.03452 -0.00451 -0.00450 65 2PZ 0.02039 -0.00732 0.01903 -0.00775 -0.00160 66 3S 0.00352 0.00752 0.01596 0.01533 -0.00283 67 3PX -0.00954 0.00301 -0.00495 -0.00934 0.00063 68 3PY -0.01799 0.01562 0.01541 -0.00056 -0.00196 69 3PZ 0.01530 -0.00371 0.01009 -0.00702 -0.00120 70 4XX -0.00103 -0.00034 0.00149 -0.00035 0.00031 71 4YY 0.00475 -0.00222 -0.00381 0.00060 -0.00003 72 4ZZ -0.00310 0.00195 0.00113 -0.00020 -0.00011 73 4XY 0.00368 -0.00184 -0.00249 0.00057 -0.00010 74 4XZ -0.00016 -0.00053 -0.00079 0.00035 -0.00001 75 4YZ -0.00150 0.00091 0.00122 -0.00009 -0.00017 76 6 C 1S 0.00801 0.00641 0.01122 -0.00333 -0.00050 77 2S 0.00482 -0.01743 -0.03300 0.01057 0.00014 78 2PX 0.09160 -0.02714 -0.05879 0.01986 -0.01176 79 2PY 0.08496 -0.07652 -0.09328 0.03531 0.00173 80 2PZ -0.04278 0.03023 0.02691 -0.01137 -0.00101 81 3S -0.03623 -0.01957 -0.02592 0.00889 0.00005 82 3PX 0.02073 -0.01974 -0.01844 0.00871 -0.00590 83 3PY 0.02184 -0.03460 -0.04195 0.01780 0.00083 84 3PZ -0.01328 0.01484 0.00878 -0.00751 -0.00037 85 4XX -0.00104 0.00271 -0.00111 0.00093 0.00106 86 4YY 0.00782 -0.00383 0.00168 0.00227 -0.00071 87 4ZZ -0.00422 0.00227 0.00181 -0.00386 -0.00028 88 4XY 0.00936 -0.00140 -0.00427 0.00224 -0.00014 89 4XZ -0.00307 0.00016 0.00161 0.00151 0.00023 90 4YZ -0.00333 0.00237 0.00220 0.00348 0.00004 91 7 H 1S -0.03149 0.01743 0.01014 -0.01664 -0.00165 92 2S -0.02811 0.01632 0.01675 -0.02804 -0.00212 93 8 H 1S -0.04205 0.00583 0.00918 -0.00057 0.00881 94 2S -0.03786 0.01477 0.01485 0.00041 0.00838 95 9 H 1S -0.02138 0.01188 -0.00130 0.00391 -0.00040 96 2S -0.01763 0.01238 -0.00150 -0.00577 -0.00044 97 10 H 1S 0.04292 -0.01962 -0.02006 0.00746 0.00068 98 2S 0.04513 -0.02233 -0.03191 0.00485 0.00090 99 11 H 1S 0.00951 0.00517 0.00202 0.00030 -0.00043 100 2S -0.00001 0.00198 0.00745 0.00008 -0.00114 101 12 H 1S 0.00759 0.00579 -0.01145 0.00401 0.00048 102 2S 0.00739 0.00744 -0.01492 0.00162 0.00016 103 13 Cl 1S -0.00161 0.00027 0.00002 -0.00012 0.00006 104 2S 0.00619 -0.00110 0.00025 0.00041 -0.00022 105 2PX 0.00814 0.01543 -0.00275 -0.00035 0.00043 106 2PY -0.00996 -0.00906 0.00816 0.00030 -0.00020 107 2PZ -0.00889 -0.00123 0.00624 0.00134 0.00003 108 3S 0.00048 0.01045 -0.00285 -0.00117 0.00080 109 3PX -0.05565 -0.05326 0.01495 0.00056 -0.00133 110 3PY 0.05039 0.03494 -0.01873 -0.00123 0.00081 111 3PZ 0.02236 0.00221 -0.01697 -0.00522 -0.00010 112 4S 0.00384 0.00582 -0.00517 0.00134 0.00093 113 4PX -0.02744 -0.02834 0.01062 -0.00073 -0.00140 114 4PY 0.03251 0.02075 -0.01280 -0.00022 0.00076 115 4PZ 0.01728 0.00214 -0.01448 -0.00376 -0.00007 116 5XX 0.00188 0.00168 -0.00005 -0.00022 -0.00015 117 5YY 0.00025 0.00005 0.00000 0.00010 0.00007 118 5ZZ -0.00185 -0.00052 -0.00012 -0.00009 0.00009 119 5XY 0.00082 0.00109 -0.00033 0.00036 0.00013 120 5XZ 0.00337 0.00070 -0.00284 0.00068 -0.00001 121 5YZ -0.00074 -0.00020 0.00055 -0.00032 -0.00001 122 14 O 1S 0.02827 0.00626 -0.00378 0.00323 -0.00078 123 2S -0.06164 -0.01414 0.00888 -0.00658 0.00138 124 2PX 0.11066 0.04059 -0.01100 0.00657 -0.00304 125 2PY -0.07675 -0.00397 0.00223 -0.01952 -0.00434 126 2PZ 0.03148 -0.00021 -0.05173 -0.05412 0.00012 127 3S -0.11029 -0.04465 0.00463 -0.00875 -0.00075 128 3PX 0.06360 0.02371 -0.00513 0.00232 -0.00134 129 3PY -0.05653 -0.00313 0.00455 -0.01469 -0.00264 130 3PZ 0.02814 0.00149 -0.04157 -0.04149 0.00011 131 4XX 0.00749 0.00676 0.00009 0.00007 0.00026 132 4YY 0.00296 -0.00153 0.00011 0.00087 0.00023 133 4ZZ -0.00022 0.00008 -0.00018 -0.00058 -0.00013 134 4XY -0.00547 0.00024 -0.00000 -0.00050 0.00046 135 4XZ 0.00089 -0.00001 -0.00141 -0.00192 -0.00002 136 4YZ -0.00033 0.00031 0.00140 0.00222 -0.00001 137 15 H 1S 0.06379 0.02988 -0.00301 0.00597 0.00002 138 2S 0.04327 0.03031 -0.00079 0.00441 0.00105 139 16 H 1S 0.08858 -0.03297 0.03665 -0.11594 -0.00782 140 2S 0.00209 -0.02689 0.03430 -0.09554 -0.00577 141 17 H 1S 0.09533 -0.01919 0.09037 0.07720 -0.00814 142 2S 0.01504 -0.01652 0.06874 0.06025 -0.00627 11 12 13 14 15 11 4YY 0.00114 12 4ZZ -0.00003 0.00140 13 4XY 0.00017 -0.00023 0.00060 14 4XZ -0.00020 0.00032 -0.00012 0.00063 15 4YZ 0.00061 -0.00048 -0.00019 -0.00028 0.00139 16 2 C 1S 0.00233 0.00258 0.00211 -0.00003 -0.00017 17 2S -0.00540 -0.00620 -0.00495 -0.00002 0.00040 18 2PX 0.00896 0.00873 0.00402 0.00014 -0.00033 19 2PY -0.00487 -0.00141 0.00645 0.00008 0.00009 20 2PZ -0.00065 0.00039 -0.00011 0.01173 -0.00292 21 3S -0.00637 -0.00493 -0.00377 0.00054 -0.00106 22 3PX 0.00250 0.00293 0.00075 -0.00039 0.00004 23 3PY -0.00022 0.00029 0.00028 0.00008 0.00064 24 3PZ -0.00090 0.00086 0.00000 0.00740 -0.00253 25 4XX -0.00027 -0.00015 0.00006 0.00001 -0.00000 26 4YY 0.00048 0.00037 0.00026 -0.00004 0.00007 27 4ZZ 0.00018 0.00029 0.00007 0.00004 -0.00004 28 4XY -0.00003 -0.00016 0.00075 -0.00008 -0.00045 29 4XZ -0.00041 0.00047 -0.00008 0.00045 -0.00057 30 4YZ 0.00023 -0.00025 0.00001 -0.00054 0.00055 31 3 C 1S -0.00078 -0.00048 0.00126 -0.00005 -0.00007 32 2S 0.00171 0.00123 -0.00245 0.00022 0.00022 33 2PX -0.00057 0.00014 0.00297 -0.00031 0.00003 34 2PY 0.00317 0.00068 -0.00565 0.00084 0.00037 35 2PZ -0.00346 0.00325 -0.00007 0.01229 -0.00713 36 3S 0.00317 0.00227 -0.00221 -0.00063 0.00098 37 3PX -0.00028 0.00072 0.00116 0.00032 -0.00023 38 3PY 0.00268 0.00126 -0.00162 0.00084 0.00095 39 3PZ -0.00304 0.00290 -0.00022 0.00907 -0.00600 40 4XX -0.00028 -0.00028 0.00019 -0.00003 -0.00004 41 4YY 0.00006 0.00003 -0.00007 0.00006 -0.00001 42 4ZZ -0.00006 0.00005 0.00013 -0.00004 0.00000 43 4XY 0.00017 0.00027 0.00027 -0.00001 0.00003 44 4XZ -0.00001 -0.00001 -0.00001 -0.00016 0.00004 45 4YZ -0.00008 0.00007 0.00001 0.00059 -0.00023 46 4 C 1S 0.00003 -0.00005 -0.00013 -0.00005 -0.00017 47 2S -0.00043 0.00018 0.00047 -0.00005 0.00041 48 2PX 0.00100 0.00043 0.00116 0.00018 -0.00035 49 2PY -0.00013 0.00064 0.00086 -0.00008 0.00029 50 2PZ 0.00016 -0.00020 -0.00008 -0.00157 0.00080 51 3S -0.00030 0.00079 0.00109 0.00143 0.00103 52 3PX 0.00129 0.00031 0.00067 -0.00012 0.00022 53 3PY -0.00021 0.00128 0.00048 0.00068 -0.00035 54 3PZ 0.00042 -0.00049 0.00004 -0.00102 0.00059 55 4XX -0.00003 -0.00001 0.00006 0.00007 -0.00002 56 4YY 0.00014 0.00001 -0.00011 0.00010 -0.00003 57 4ZZ -0.00003 0.00001 -0.00003 -0.00015 0.00005 58 4XY -0.00026 0.00007 0.00006 -0.00012 -0.00008 59 4XZ -0.00017 0.00008 -0.00001 0.00011 -0.00009 60 4YZ -0.00010 0.00014 0.00000 0.00052 -0.00035 61 5 C 1S -0.00172 0.00007 0.00002 -0.00047 -0.00097 62 2S 0.00321 -0.00043 -0.00015 0.00124 0.00203 63 2PX -0.00178 0.00050 -0.00031 -0.00012 -0.00096 64 2PY 0.00946 -0.00191 0.00048 0.00194 0.00476 65 2PZ 0.00368 -0.00142 0.00030 0.00138 0.00036 66 3S 0.00439 -0.00132 -0.00060 -0.00057 0.00506 67 3PX -0.00096 0.00001 0.00008 -0.00072 -0.00082 68 3PY 0.00454 -0.00121 -0.00043 -0.00042 0.00389 69 3PZ 0.00173 -0.00020 0.00000 0.00028 0.00066 70 4XX -0.00027 0.00000 -0.00002 0.00003 0.00005 71 4YY 0.00018 -0.00030 0.00031 0.00000 -0.00018 72 4ZZ -0.00010 0.00035 -0.00015 -0.00009 -0.00009 73 4XY -0.00020 0.00005 -0.00003 -0.00011 -0.00022 74 4XZ -0.00002 -0.00004 0.00001 -0.00003 0.00002 75 4YZ 0.00031 -0.00001 0.00006 0.00003 -0.00006 76 6 C 1S -0.00345 0.00147 -0.00424 0.00148 0.00218 77 2S 0.00582 -0.00372 0.00793 -0.00292 -0.00369 78 2PX 0.00747 -0.00128 0.00081 -0.00052 -0.00393 79 2PY -0.00351 -0.00387 0.00648 -0.00389 -0.00386 80 2PZ -0.00477 0.00830 -0.00380 -0.00404 -0.00749 81 3S 0.00551 -0.00322 0.00804 -0.00105 -0.00550 82 3PX 0.00337 0.00021 0.00034 0.00128 -0.00285 83 3PY -0.00108 -0.00200 0.00329 -0.00252 -0.00120 84 3PZ -0.00217 0.00361 -0.00192 -0.00254 -0.00309 85 4XX -0.00046 -0.00059 0.00011 0.00002 0.00029 86 4YY 0.00046 0.00006 -0.00009 0.00009 0.00051 87 4ZZ -0.00027 0.00081 -0.00027 -0.00013 -0.00065 88 4XY -0.00006 -0.00020 0.00009 -0.00013 -0.00013 89 4XZ -0.00005 -0.00002 0.00002 -0.00009 0.00016 90 4YZ 0.00039 -0.00033 -0.00012 -0.00002 0.00063 91 7 H 1S -0.00100 0.00542 -0.00030 -0.00292 -0.00703 92 2S -0.00275 0.00690 -0.00198 -0.00113 -0.00646 93 8 H 1S -0.00275 -0.00298 0.00335 -0.00045 0.00184 94 2S -0.00401 -0.00253 0.00096 0.00083 0.00221 95 9 H 1S -0.00053 0.00133 -0.00060 -0.00056 0.00055 96 2S -0.00152 0.00257 -0.00091 -0.00120 -0.00071 97 10 H 1S -0.00217 -0.00010 0.00034 -0.00053 -0.00152 98 2S -0.00230 -0.00068 0.00082 -0.00140 -0.00192 99 11 H 1S 0.00053 0.00020 -0.00017 0.00182 -0.00080 100 2S 0.00094 0.00065 -0.00060 0.00293 -0.00152 101 12 H 1S 0.00031 -0.00043 -0.00020 -0.00208 0.00130 102 2S 0.00055 -0.00023 -0.00052 -0.00323 0.00162 103 13 Cl 1S -0.00008 -0.00009 0.00008 -0.00001 -0.00001 104 2S 0.00027 0.00034 -0.00028 0.00004 0.00002 105 2PX -0.00095 -0.00065 0.00127 -0.00014 -0.00003 106 2PY 0.00023 0.00047 -0.00058 0.00012 0.00028 107 2PZ -0.00060 0.00050 0.00004 0.00201 -0.00103 108 3S -0.00087 -0.00099 0.00043 -0.00015 -0.00013 109 3PX 0.00272 0.00193 -0.00262 0.00042 0.00016 110 3PY -0.00101 -0.00139 0.00186 -0.00027 -0.00058 111 3PZ 0.00161 -0.00123 -0.00011 -0.00537 0.00269 112 4S -0.00033 -0.00095 -0.00023 -0.00010 0.00012 113 4PX 0.00142 0.00152 -0.00091 0.00028 -0.00007 114 4PY -0.00092 -0.00095 0.00132 -0.00027 -0.00045 115 4PZ 0.00123 -0.00100 -0.00003 -0.00410 0.00225 116 5XX -0.00008 0.00002 0.00027 0.00002 -0.00006 117 5YY 0.00001 -0.00001 -0.00014 0.00002 0.00002 118 5ZZ 0.00002 -0.00004 -0.00008 -0.00006 0.00003 119 5XY -0.00013 -0.00010 0.00012 -0.00005 -0.00001 120 5XZ 0.00027 -0.00026 0.00003 -0.00085 0.00054 121 5YZ -0.00005 0.00006 -0.00000 0.00021 -0.00012 122 14 O 1S -0.00070 -0.00022 -0.00115 0.00002 0.00035 123 2S 0.00134 0.00072 0.00286 -0.00009 -0.00095 124 2PX -0.00121 0.00029 -0.00508 0.00032 0.00146 125 2PY 0.00332 0.00017 -0.00405 0.00054 0.00037 126 2PZ -0.00084 0.00074 0.00039 0.00243 0.00049 127 3S 0.00382 0.00078 0.00406 -0.00002 -0.00184 128 3PX -0.00103 0.00027 -0.00295 0.00022 0.00084 129 3PY 0.00216 0.00046 -0.00256 0.00030 0.00027 130 3PZ -0.00053 0.00042 0.00023 0.00061 0.00076 131 4XX -0.00035 -0.00013 -0.00032 0.00002 0.00014 132 4YY -0.00012 0.00008 0.00013 -0.00005 -0.00002 133 4ZZ -0.00001 0.00007 -0.00003 0.00003 -0.00005 134 4XY -0.00008 -0.00021 0.00009 -0.00002 -0.00005 135 4XZ -0.00004 0.00007 0.00000 -0.00010 -0.00003 136 4YZ 0.00009 -0.00008 -0.00001 -0.00042 0.00011 137 15 H 1S -0.00137 -0.00017 -0.00170 0.00007 0.00076 138 2S -0.00154 -0.00088 -0.00163 0.00011 0.00089 139 16 H 1S -0.00545 0.01361 -0.00244 0.00584 -0.00880 140 2S -0.00460 0.01189 -0.00195 0.00561 -0.00911 141 17 H 1S 0.00778 0.00092 -0.00304 -0.00185 0.01393 142 2S 0.00803 0.00007 -0.00246 -0.00287 0.01241 16 17 18 19 20 16 2 C 1S 2.05180 17 2S -0.06731 0.34460 18 2PX 0.01058 -0.02687 0.40611 19 2PY 0.01613 -0.02918 -0.04975 0.38629 20 2PZ -0.00106 0.00085 0.00178 -0.00168 0.35964 21 3S -0.14173 0.23344 -0.06509 -0.01723 0.01776 22 3PX 0.02133 -0.02851 0.09029 -0.00131 -0.01527 23 3PY 0.02912 -0.03144 -0.02597 0.01221 0.00392 24 3PZ -0.00091 -0.00002 0.00237 0.00608 0.21112 25 4XX -0.01565 -0.00492 -0.01157 0.00726 -0.00010 26 4YY -0.01565 -0.00374 0.01448 0.00128 -0.00088 27 4ZZ -0.01015 -0.01815 -0.00332 -0.00322 0.00073 28 4XY 0.00092 -0.00097 0.01010 0.01964 -0.00040 29 4XZ -0.00002 -0.00006 -0.00043 -0.00046 0.00644 30 4YZ 0.00026 -0.00052 -0.00096 -0.00091 -0.01200 31 3 C 1S 0.02180 -0.04366 -0.03876 0.08330 -0.00262 32 2S -0.04431 0.07842 0.08105 -0.16011 0.00657 33 2PX 0.02772 -0.05349 0.00605 0.09035 -0.00912 34 2PY -0.08213 0.17091 0.12945 -0.25805 0.02174 35 2PZ 0.00261 -0.00726 -0.00410 0.02295 0.32872 36 3S 0.00860 0.00978 0.06497 -0.20315 -0.01141 37 3PX -0.01064 0.00136 0.03260 0.03740 0.00597 38 3PY -0.01181 0.03464 0.07429 -0.09251 0.01954 39 3PZ -0.00024 -0.00170 -0.00197 0.01373 0.23485 40 4XX 0.00272 -0.00628 -0.01175 0.00938 -0.00038 41 4YY -0.00464 0.00824 0.00742 -0.00253 0.00131 42 4ZZ 0.00236 -0.00523 -0.00295 0.00817 -0.00143 43 4XY 0.00365 -0.00808 0.00639 0.00734 -0.00070 44 4XZ -0.00011 0.00024 -0.00038 -0.00031 -0.00472 45 4YZ 0.00027 -0.00060 -0.00035 0.00102 0.01672 46 4 C 1S -0.00401 0.00876 0.00198 -0.01225 -0.00058 47 2S 0.00971 -0.02086 -0.00844 0.02921 -0.00173 48 2PX 0.00667 -0.01625 -0.00356 0.01617 -0.00197 49 2PY 0.01838 -0.04748 -0.01602 0.04862 -0.00163 50 2PZ -0.00031 0.00179 -0.00052 -0.00234 -0.03801 51 3S 0.00122 -0.01420 0.03209 0.05220 0.03293 52 3PX 0.00581 -0.01108 0.01015 0.01825 -0.00902 53 3PY 0.00619 -0.02181 0.01150 0.03690 0.01911 54 3PZ 0.00001 0.00097 -0.00004 -0.00309 -0.02409 55 4XX 0.00103 -0.00195 -0.00071 0.00321 0.00154 56 4YY -0.00161 0.00296 0.00178 -0.00634 0.00195 57 4ZZ -0.00051 0.00133 0.00040 -0.00077 -0.00334 58 4XY 0.00034 -0.00106 -0.00069 0.00072 -0.00168 59 4XZ 0.00002 -0.00019 -0.00044 0.00081 0.00408 60 4YZ -0.00001 -0.00002 0.00027 0.00034 0.01349 61 5 C 1S -0.00271 0.00541 -0.00516 -0.00391 -0.00286 62 2S 0.00465 -0.01045 0.01276 0.00944 0.01457 63 2PX 0.00405 -0.00938 -0.00441 0.01924 0.01340 64 2PY 0.00512 -0.01092 0.02595 0.00127 -0.00117 65 2PZ 0.00314 -0.00641 0.00888 0.00084 -0.00315 66 3S 0.01131 -0.01814 0.01358 0.01461 -0.02903 67 3PX 0.00257 -0.00416 -0.00789 0.00808 -0.01279 68 3PY 0.00225 -0.00370 0.00816 -0.00946 -0.03749 69 3PZ 0.00246 -0.00493 0.01009 0.00669 -0.01779 70 4XX 0.00001 -0.00002 -0.00197 0.00159 0.00077 71 4YY -0.00028 0.00039 0.00096 -0.00091 -0.00019 72 4ZZ -0.00016 0.00015 0.00094 0.00027 0.00003 73 4XY 0.00012 -0.00075 -0.00092 0.00036 -0.00159 74 4XZ 0.00026 -0.00055 0.00014 0.00047 -0.00016 75 4YZ 0.00025 -0.00059 0.00078 0.00031 0.00123 76 6 C 1S -0.00313 0.00684 -0.00848 -0.00005 0.00024 77 2S 0.00589 -0.01363 0.02264 0.00231 -0.00940 78 2PX 0.01361 -0.03463 0.04126 -0.00488 -0.00247 79 2PY 0.00718 -0.01850 0.01264 -0.00179 -0.00684 80 2PZ -0.00170 0.00252 -0.00647 0.00280 -0.01503 81 3S 0.00894 -0.02541 0.03051 0.00684 0.03617 82 3PX 0.01193 -0.02601 0.02678 -0.01388 0.03890 83 3PY 0.00586 -0.01511 0.01511 0.00874 -0.02044 84 3PZ 0.00018 0.00212 -0.01006 -0.00759 -0.02736 85 4XX -0.00201 0.00473 -0.00950 0.00162 0.00148 86 4YY 0.00102 -0.00250 0.00523 -0.00039 -0.00054 87 4ZZ 0.00015 -0.00058 0.00235 0.00045 -0.00239 88 4XY -0.00043 0.00073 -0.00350 -0.00016 -0.00030 89 4XZ -0.00008 0.00032 0.00062 -0.00010 0.00090 90 4YZ -0.00021 0.00058 -0.00038 0.00000 0.00053 91 7 H 1S 0.00161 -0.00481 0.00913 0.00112 -0.01321 92 2S 0.00089 -0.00374 0.01226 0.00380 -0.00164 93 8 H 1S -0.00837 0.02108 -0.03321 0.00654 0.00662 94 2S -0.00948 0.02549 -0.05270 0.00372 0.02763 95 9 H 1S -0.00017 0.00000 0.00244 0.00112 0.00155 96 2S -0.00099 0.00171 0.00365 0.00111 -0.01640 97 10 H 1S -0.00053 0.00068 -0.00609 -0.00282 -0.00557 98 2S -0.00034 -0.00033 -0.01065 -0.00710 -0.02588 99 11 H 1S -0.00470 0.01222 0.00832 -0.01433 0.04016 100 2S -0.00764 0.01704 0.01503 -0.02743 0.06752 101 12 H 1S -0.00266 0.00864 0.00212 -0.00897 -0.05137 102 2S -0.00502 0.01268 0.00460 -0.01833 -0.07819 103 13 Cl 1S 0.00078 -0.00142 -0.00327 0.00249 -0.00022 104 2S -0.00331 0.00596 0.01348 -0.01085 0.00078 105 2PX 0.00632 -0.01379 -0.01904 0.02804 -0.00203 106 2PY -0.00708 0.01447 0.01212 -0.02086 0.00193 107 2PZ 0.00032 -0.00111 -0.00093 0.00336 0.04489 108 3S 0.00790 -0.01556 -0.03740 0.02469 -0.00272 109 3PX -0.01728 0.03637 0.05628 -0.07565 0.00584 110 3PY 0.01841 -0.04214 -0.03588 0.05476 -0.00544 111 3PZ -0.00083 0.00303 0.00276 -0.00889 -0.12131 112 4S 0.00473 -0.00141 -0.02540 0.01491 -0.00210 113 4PX -0.00817 0.01228 0.04050 -0.03992 0.00433 114 4PY 0.01259 -0.02754 -0.02676 0.04731 -0.00522 115 4PZ -0.00051 0.00182 0.00180 -0.00705 -0.09620 116 5XX 0.00188 -0.00424 0.00004 0.00293 0.00065 117 5YY -0.00137 0.00284 0.00061 -0.00224 0.00051 118 5ZZ -0.00054 0.00096 -0.00197 -0.00118 -0.00154 119 5XY 0.00206 -0.00416 -0.00758 0.00842 -0.00124 120 5XZ 0.00005 0.00003 0.00026 -0.00107 -0.02243 121 5YZ 0.00006 -0.00015 -0.00015 0.00035 0.00559 122 14 O 1S 0.00773 -0.00835 -0.02695 -0.03131 0.00122 123 2S -0.01147 0.01179 0.05854 0.07583 -0.00332 124 2PX 0.04112 -0.08318 -0.10308 -0.15603 0.00882 125 2PY 0.06642 -0.13827 -0.18312 -0.24906 0.01287 126 2PZ -0.00253 0.00661 0.00865 0.01446 0.08958 127 3S -0.00822 -0.01968 0.08132 0.03814 0.00182 128 3PX 0.02193 -0.03729 -0.05765 -0.08236 0.00540 129 3PY 0.04323 -0.08241 -0.11000 -0.15350 0.00536 130 3PZ -0.00166 0.00416 0.00384 0.00827 0.03150 131 4XX 0.00171 -0.00318 -0.01600 -0.00091 -0.00004 132 4YY -0.00680 0.01338 0.01676 0.00916 -0.00134 133 4ZZ 0.00399 -0.00491 -0.00433 -0.00209 0.00074 134 4XY -0.00524 0.00810 -0.00160 0.00520 -0.00055 135 4XZ 0.00021 -0.00025 0.00027 -0.00014 -0.00342 136 4YZ 0.00047 -0.00078 -0.00079 -0.00085 -0.01267 137 15 H 1S 0.01024 -0.02251 -0.04048 -0.02042 0.00127 138 2S 0.00391 -0.00776 -0.06132 -0.01208 0.00198 139 16 H 1S 0.00748 -0.02193 0.03182 -0.00710 0.00695 140 2S 0.01185 -0.02690 0.05443 -0.01409 0.04010 141 17 H 1S 0.00672 -0.01715 0.03299 -0.01045 -0.00268 142 2S 0.01228 -0.02492 0.05497 -0.03678 -0.03656 21 22 23 24 25 21 3S 0.21063 22 3PX -0.02824 0.03582 23 3PY -0.02839 -0.00495 0.02193 24 3PZ 0.01104 -0.00874 0.00132 0.12682 25 4XX -0.00231 -0.00015 -0.00063 -0.00002 0.00182 26 4YY -0.00440 0.00044 0.00064 -0.00036 -0.00129 27 4ZZ -0.01012 0.00072 0.00201 0.00031 0.00043 28 4XY -0.00120 0.00181 -0.00279 0.00032 0.00005 29 4XZ 0.00036 -0.00001 0.00072 0.00434 -0.00000 30 4YZ -0.00209 0.00127 0.00102 -0.00701 0.00010 31 3 C 1S -0.00633 0.01129 0.00710 -0.00003 0.00354 32 2S 0.03544 -0.01445 -0.02642 0.00161 -0.00829 33 2PX -0.06327 0.01727 0.02768 -0.00481 0.00801 34 2PY 0.08868 0.02402 -0.00220 0.00784 -0.00785 35 2PZ 0.02011 -0.01958 0.00016 0.18859 0.00028 36 3S -0.02232 -0.01962 0.00349 -0.01151 -0.01094 37 3PX -0.01254 0.00765 0.00237 0.00459 0.00227 38 3PY -0.01135 0.01399 0.01054 0.00912 -0.00349 39 3PZ 0.01988 -0.01504 -0.00236 0.13633 -0.00001 40 4XX -0.00642 -0.00309 0.00299 -0.00014 0.00086 41 4YY 0.00674 0.00197 -0.00234 0.00086 -0.00034 42 4ZZ -0.00263 0.00099 0.00134 -0.00078 0.00033 43 4XY -0.00924 0.00156 0.00120 -0.00029 -0.00017 44 4XZ -0.00025 0.00015 0.00010 -0.00332 0.00001 45 4YZ 0.00069 -0.00077 -0.00005 0.01034 0.00002 46 4 C 1S 0.00637 0.00298 -0.00026 -0.00073 0.00052 47 2S -0.01190 -0.00292 0.00061 0.00001 -0.00068 48 2PX 0.01102 0.01442 -0.02283 0.00009 -0.00122 49 2PY -0.03805 -0.03746 -0.01504 0.00004 -0.00304 50 2PZ -0.00693 0.00242 0.01045 -0.03625 0.00031 51 3S -0.02787 0.00314 0.00353 0.02121 -0.00047 52 3PX -0.00258 0.01400 -0.01137 -0.00502 0.00007 53 3PY -0.02227 -0.01133 -0.00712 0.01248 -0.00104 54 3PZ -0.00195 0.00173 0.00290 -0.01971 0.00025 55 4XX -0.00130 -0.00073 0.00002 0.00120 0.00019 56 4YY 0.00227 -0.00030 -0.00160 0.00128 -0.00035 57 4ZZ 0.00079 0.00175 0.00126 -0.00252 0.00010 58 4XY 0.00012 -0.00155 -0.00088 -0.00123 -0.00011 59 4XZ -0.00013 -0.00109 0.00069 0.00191 0.00000 60 4YZ 0.00166 -0.00010 -0.00083 0.00858 0.00000 61 5 C 1S 0.00968 -0.00291 -0.00263 -0.00173 -0.00013 62 2S -0.01916 0.00599 0.00165 0.00895 -0.00001 63 2PX -0.02602 -0.02009 0.01585 0.00951 0.00098 64 2PY -0.04239 0.01411 -0.00135 0.00177 -0.00088 65 2PZ -0.01403 0.00075 -0.00906 0.00527 0.00036 66 3S -0.02484 0.00979 0.00077 -0.01900 0.00070 67 3PX -0.00978 -0.00852 0.00722 -0.00676 0.00100 68 3PY -0.02023 0.00723 0.00106 -0.02205 -0.00072 69 3PZ -0.00990 0.00388 -0.00375 -0.00688 0.00036 70 4XX 0.00101 -0.00182 0.00027 0.00078 -0.00007 71 4YY 0.00050 0.00080 -0.00105 0.00009 0.00017 72 4ZZ -0.00001 0.00112 0.00074 -0.00056 -0.00008 73 4XY 0.00035 -0.00026 -0.00138 -0.00107 -0.00001 74 4XZ -0.00112 -0.00036 0.00047 -0.00045 0.00004 75 4YZ -0.00120 0.00046 -0.00044 0.00095 -0.00003 76 6 C 1S 0.00599 -0.00280 -0.00059 0.00060 -0.00080 77 2S -0.01739 0.00683 -0.00091 -0.00590 0.00151 78 2PX -0.06343 0.03554 -0.02602 -0.00179 0.00380 79 2PY -0.00559 -0.01094 0.00082 -0.01059 0.00347 80 2PZ 0.01374 0.00859 0.00202 -0.01250 -0.00187 81 3S -0.02214 0.00208 0.00018 0.02306 -0.00067 82 3PX -0.03204 0.01350 -0.01099 0.02303 0.00045 83 3PY -0.01046 -0.00411 0.00184 -0.01562 0.00070 84 3PZ 0.00647 0.00307 0.00102 -0.01797 -0.00068 85 4XX 0.00554 -0.00445 0.00126 0.00078 0.00015 86 4YY -0.00369 0.00212 -0.00077 -0.00036 0.00011 87 4ZZ -0.00027 0.00206 0.00002 -0.00136 -0.00018 88 4XY 0.00082 -0.00002 -0.00079 -0.00047 0.00037 89 4XZ 0.00122 -0.00034 0.00045 0.00029 -0.00015 90 4YZ -0.00012 0.00019 0.00005 -0.00001 -0.00012 91 7 H 1S -0.00060 0.01245 0.00015 -0.00901 -0.00098 92 2S 0.00143 0.01307 0.00073 -0.00138 -0.00113 93 8 H 1S 0.03685 -0.02869 0.01651 0.00364 -0.00080 94 2S 0.04094 -0.03372 0.01490 0.01594 -0.00050 95 9 H 1S -0.00078 0.00553 0.00653 -0.00421 -0.00045 96 2S 0.00104 0.00778 0.00698 -0.01437 -0.00044 97 10 H 1S 0.01874 0.00182 -0.00887 -0.00364 0.00026 98 2S 0.01586 -0.00080 -0.01004 -0.01543 0.00023 99 11 H 1S 0.02018 0.01755 -0.00480 0.03005 0.00024 100 2S 0.02398 0.01488 -0.00771 0.04612 -0.00025 101 12 H 1S 0.00042 0.01244 0.01101 -0.03873 0.00053 102 2S 0.00052 0.01360 0.01057 -0.05451 0.00025 103 13 Cl 1S -0.00064 -0.00397 -0.00048 -0.00011 0.00006 104 2S 0.00367 0.01553 0.00129 0.00036 -0.00054 105 2PX -0.01050 -0.02495 0.00121 -0.00140 0.00352 106 2PY 0.08697 0.01785 -0.03684 0.00279 -0.00055 107 2PZ 0.00298 -0.00570 -0.00021 0.03986 0.00009 108 3S -0.01033 -0.01519 -0.00127 -0.00106 0.00100 109 3PX 0.04401 0.01641 -0.02484 0.00441 -0.01061 110 3PY -0.18067 -0.00359 0.06686 -0.00613 0.00185 111 3PZ -0.01027 0.01235 0.00267 -0.10341 -0.00025 112 4S 0.00728 -0.00244 -0.00637 -0.00081 0.00089 113 4PX 0.00939 0.00724 -0.00959 0.00294 -0.00534 114 4PY -0.09733 -0.00293 0.03341 -0.00426 0.00169 115 4PZ -0.00895 0.00891 0.00263 -0.07417 -0.00013 116 5XX -0.00592 -0.00176 0.00170 0.00028 0.00039 117 5YY 0.00163 0.00080 -0.00030 0.00027 0.00000 118 5ZZ 0.00240 -0.00048 0.00021 -0.00088 -0.00030 119 5XY 0.00263 -0.00136 -0.00158 -0.00047 0.00007 120 5XZ -0.00200 0.00133 0.00011 -0.01245 0.00004 121 5YZ 0.00052 -0.00030 -0.00003 0.00324 -0.00003 122 14 O 1S 0.01711 0.01061 0.00064 -0.00098 0.00161 123 2S -0.04409 -0.02840 -0.01571 0.00223 -0.00353 124 2PX -0.04403 0.00377 -0.03801 0.00161 0.02000 125 2PY -0.09787 -0.06690 0.06475 0.00252 -0.00977 126 2PZ -0.01346 0.01636 0.02220 0.05727 0.00073 127 3S -0.07026 -0.03929 -0.01134 0.00551 -0.00891 128 3PX -0.01353 0.00267 -0.02106 0.00117 0.01105 129 3PY -0.06048 -0.04212 0.04423 0.00010 -0.00739 130 3PZ -0.01243 0.01325 0.01625 0.02146 0.00071 131 4XX -0.00159 -0.00323 -0.00103 -0.00008 0.00124 132 4YY 0.00855 0.00534 -0.00391 -0.00059 0.00023 133 4ZZ -0.00188 -0.00012 0.00200 0.00034 -0.00011 134 4XY 0.00580 -0.00248 0.00237 -0.00020 -0.00110 135 4XZ -0.00066 0.00062 0.00043 -0.00193 -0.00000 136 4YZ -0.00021 -0.00033 -0.00092 -0.00766 -0.00002 137 15 H 1S -0.02370 -0.00010 -0.02717 0.00036 0.01175 138 2S -0.00696 -0.00540 -0.00314 0.00032 0.00604 139 16 H 1S -0.01966 0.01549 0.00103 0.01622 0.00201 140 2S -0.01685 0.01504 -0.00013 0.03363 -0.00134 141 17 H 1S -0.03712 0.01589 0.00696 -0.01035 0.00137 142 2S -0.04311 0.01784 0.00869 -0.02925 -0.00241 26 27 28 29 30 26 4YY 0.00212 27 4ZZ -0.00006 0.00126 28 4XY 0.00064 -0.00050 0.00249 29 4XZ -0.00002 0.00002 -0.00005 0.00083 30 4YZ 0.00004 -0.00009 -0.00008 0.00028 0.00233 31 3 C 1S -0.00424 0.00223 0.00422 -0.00014 0.00023 32 2S 0.00821 -0.00497 -0.00765 0.00025 -0.00058 33 2PX -0.00590 0.00234 -0.00385 0.00015 0.00067 34 2PY -0.00249 -0.00558 -0.01317 0.00059 -0.00091 35 2PZ -0.00157 0.00188 0.00074 0.00427 -0.02511 36 3S 0.01118 -0.00063 -0.01323 0.00050 0.00155 37 3PX -0.00076 -0.00089 -0.00055 -0.00003 -0.00106 38 3PY 0.00062 -0.00104 -0.00533 0.00027 -0.00098 39 3PZ -0.00128 0.00136 0.00040 0.00260 -0.02020 40 4XX -0.00058 0.00032 -0.00040 0.00003 0.00004 41 4YY 0.00018 -0.00046 0.00041 -0.00000 -0.00007 42 4ZZ -0.00024 0.00030 0.00044 -0.00002 0.00006 43 4XY 0.00064 0.00017 0.00066 -0.00002 -0.00001 44 4XZ -0.00002 -0.00002 -0.00005 0.00006 0.00019 45 4YZ -0.00007 0.00006 0.00001 0.00026 -0.00070 46 4 C 1S -0.00136 -0.00021 -0.00148 0.00004 0.00008 47 2S 0.00282 0.00031 0.00291 -0.00002 0.00002 48 2PX 0.00354 0.00034 0.00320 -0.00042 -0.00002 49 2PY 0.00842 -0.00056 0.00628 -0.00014 -0.00046 50 2PZ -0.00008 0.00027 0.00006 -0.00028 0.00019 51 3S 0.00287 -0.00060 0.00428 -0.00009 -0.00283 52 3PX 0.00125 0.00007 0.00257 -0.00030 0.00065 53 3PY 0.00361 -0.00043 0.00379 0.00003 -0.00188 54 3PZ -0.00015 0.00009 0.00017 -0.00067 0.00041 55 4XX -0.00008 0.00004 0.00001 0.00001 -0.00008 56 4YY 0.00026 -0.00014 -0.00012 0.00001 -0.00012 57 4ZZ -0.00027 0.00006 -0.00015 -0.00001 0.00019 58 4XY 0.00037 -0.00006 0.00017 -0.00001 0.00005 59 4XZ -0.00001 0.00003 0.00003 0.00007 -0.00040 60 4YZ -0.00009 0.00006 0.00000 0.00013 -0.00095 61 5 C 1S -0.00032 -0.00025 -0.00012 0.00011 0.00002 62 2S 0.00030 0.00024 -0.00020 -0.00014 -0.00063 63 2PX -0.00086 -0.00006 0.00059 0.00064 -0.00077 64 2PY 0.00069 0.00026 -0.00079 -0.00037 0.00082 65 2PZ 0.00026 -0.00057 -0.00030 -0.00048 0.00029 66 3S 0.00007 0.00036 -0.00051 -0.00133 0.00309 67 3PX -0.00105 0.00002 0.00015 0.00050 0.00109 68 3PY 0.00050 0.00010 -0.00140 -0.00048 0.00357 69 3PZ 0.00028 -0.00038 0.00006 -0.00002 0.00168 70 4XX 0.00012 -0.00002 0.00003 0.00002 -0.00003 71 4YY -0.00009 -0.00008 0.00024 -0.00006 0.00002 72 4ZZ -0.00001 0.00008 -0.00011 0.00007 -0.00008 73 4XY 0.00020 -0.00005 0.00032 -0.00005 0.00005 74 4XZ 0.00001 0.00000 0.00011 -0.00002 -0.00002 75 4YZ 0.00003 0.00001 0.00003 -0.00002 -0.00007 76 6 C 1S -0.00016 -0.00007 -0.00159 0.00046 -0.00003 77 2S 0.00010 -0.00017 0.00357 -0.00112 0.00080 78 2PX -0.00015 -0.00052 0.00685 -0.00217 0.00001 79 2PY 0.00044 -0.00080 0.00715 -0.00207 0.00053 80 2PZ 0.00038 0.00100 -0.00193 0.00086 -0.00053 81 3S 0.00214 0.00056 0.00427 -0.00130 -0.00446 82 3PX 0.00092 0.00059 0.00260 -0.00086 -0.00379 83 3PY 0.00149 -0.00037 0.00420 -0.00134 0.00117 84 3PZ -0.00016 0.00048 -0.00153 0.00041 0.00139 85 4XX -0.00036 -0.00013 -0.00020 0.00000 0.00001 86 4YY 0.00022 -0.00003 0.00003 -0.00019 0.00014 87 4ZZ 0.00008 0.00010 -0.00004 0.00026 0.00000 88 4XY -0.00020 -0.00007 0.00016 -0.00014 0.00005 89 4XZ 0.00008 0.00002 -0.00012 -0.00007 -0.00000 90 4YZ 0.00000 0.00001 -0.00019 -0.00023 0.00012 91 7 H 1S 0.00041 0.00077 -0.00017 0.00103 -0.00040 92 2S 0.00045 0.00082 -0.00049 0.00214 -0.00129 93 8 H 1S -0.00066 -0.00013 -0.00217 0.00049 -0.00002 94 2S -0.00157 -0.00000 -0.00318 0.00060 -0.00164 95 9 H 1S 0.00001 0.00059 -0.00029 0.00034 -0.00019 96 2S -0.00002 0.00053 -0.00040 0.00087 0.00089 97 10 H 1S 0.00056 -0.00027 0.00116 -0.00035 0.00016 98 2S 0.00092 -0.00046 0.00196 -0.00037 0.00175 99 11 H 1S -0.00179 0.00031 -0.00126 0.00026 -0.00186 100 2S -0.00189 0.00026 -0.00181 0.00033 -0.00431 101 12 H 1S -0.00109 0.00024 -0.00080 -0.00037 0.00265 102 2S -0.00109 0.00000 -0.00146 -0.00030 0.00525 103 13 Cl 1S -0.00018 0.00010 -0.00000 0.00000 0.00002 104 2S 0.00074 -0.00046 0.00011 -0.00002 -0.00008 105 2PX -0.00352 0.00049 -0.00397 0.00022 0.00017 106 2PY -0.00046 -0.00070 0.00107 -0.00010 -0.00000 107 2PZ -0.00011 0.00008 -0.00018 -0.00063 -0.00126 108 3S -0.00079 0.00088 -0.00081 0.00008 0.00006 109 3PX 0.00729 -0.00140 0.00969 -0.00057 -0.00036 110 3PY 0.00145 0.00072 -0.00407 0.00029 -0.00007 111 3PZ 0.00026 -0.00022 0.00053 0.00165 0.00368 112 4S -0.00188 0.00043 0.00286 -0.00005 0.00058 113 4PX 0.00480 -0.00080 0.00265 -0.00020 -0.00057 114 4PY 0.00056 0.00041 -0.00039 0.00015 0.00025 115 4PZ 0.00037 -0.00033 0.00012 0.00096 0.00530 116 5XX 0.00012 0.00006 -0.00100 0.00006 -0.00010 117 5YY -0.00023 -0.00007 0.00017 -0.00000 -0.00001 118 5ZZ 0.00015 0.00002 0.00020 -0.00004 0.00010 119 5XY 0.00016 0.00017 0.00080 -0.00006 0.00007 120 5XZ 0.00011 -0.00013 -0.00009 -0.00033 0.00192 121 5YZ 0.00001 0.00003 0.00002 0.00013 -0.00032 122 14 O 1S -0.00658 0.00273 -0.00755 0.00031 0.00048 123 2S 0.01447 -0.00597 0.01679 -0.00058 -0.00103 124 2PX -0.02278 0.00820 -0.00754 0.00041 0.00220 125 2PY 0.00845 0.01221 -0.02303 0.00168 0.00168 126 2PZ 0.00183 -0.00283 0.00222 0.01709 0.03376 127 3S 0.02196 -0.00502 0.01718 -0.00084 -0.00182 128 3PX -0.01297 0.00417 -0.00432 0.00048 0.00148 129 3PY 0.00667 0.00732 -0.01453 0.00123 0.00132 130 3PZ 0.00126 -0.00208 0.00150 0.01211 0.02640 131 4XX -0.00110 0.00033 -0.00017 0.00002 0.00011 132 4YY -0.00040 -0.00095 0.00108 -0.00008 -0.00008 133 4ZZ -0.00008 0.00041 -0.00053 0.00009 0.00004 134 4XY 0.00110 -0.00049 0.00001 0.00000 -0.00007 135 4XZ 0.00004 -0.00003 0.00001 0.00026 0.00073 136 4YZ -0.00006 0.00013 -0.00011 -0.00088 -0.00101 137 15 H 1S -0.01070 0.00156 0.00198 -0.00035 0.00032 138 2S -0.00719 0.00165 -0.00274 -0.00013 0.00018 139 16 H 1S 0.00054 0.00093 -0.00221 0.00797 -0.00378 140 2S 0.00212 0.00153 -0.00083 0.00670 -0.00643 141 17 H 1S 0.00202 0.00025 -0.00710 -0.00551 0.00323 142 2S 0.00425 0.00076 -0.00600 -0.00429 0.00665 31 32 33 34 35 31 3 C 1S 2.05251 32 2S -0.06396 0.32971 33 2PX 0.01990 -0.04166 0.29537 34 2PY -0.00392 -0.00184 0.01735 0.43073 35 2PZ 0.00081 0.00034 -0.00335 0.00075 0.43292 36 3S -0.18114 0.29467 -0.00410 0.03669 -0.02472 37 3PX -0.01699 0.03208 0.11010 -0.00374 0.01205 38 3PY -0.00216 -0.00621 0.01910 0.16801 0.01381 39 3PZ 0.00008 0.00153 -0.00544 0.00452 0.32024 40 4XX -0.01819 -0.00229 0.01935 -0.00830 0.00043 41 4YY -0.01835 0.00032 -0.00765 0.00565 0.00057 42 4ZZ -0.01065 -0.01646 0.00055 -0.00155 -0.00067 43 4XY -0.00000 0.00017 -0.00503 -0.01033 -0.00001 44 4XZ -0.00018 0.00029 0.00080 0.00015 -0.00241 45 4YZ 0.00031 -0.00058 -0.00012 0.00017 0.01460 46 4 C 1S 0.01353 -0.02652 0.03343 0.05115 -0.00232 47 2S -0.02471 0.04459 -0.06723 -0.10434 0.00133 48 2PX -0.04688 0.10101 -0.06264 -0.15169 -0.00093 49 2PY -0.06560 0.13959 -0.14294 -0.21476 0.00969 50 2PZ 0.00191 -0.00579 0.00483 0.00690 0.03243 51 3S -0.01395 0.03736 -0.06563 -0.08965 0.04316 52 3PX -0.01159 0.02744 -0.02322 -0.06440 -0.00874 53 3PY -0.02141 0.05407 -0.05973 -0.09329 0.02809 54 3PZ -0.00008 -0.00222 0.00359 0.00303 0.00303 55 4XX -0.00029 -0.00027 0.00524 -0.00176 0.00091 56 4YY -0.00441 0.00793 -0.00703 0.00033 0.00108 57 4ZZ 0.00303 -0.00676 0.00440 0.00713 -0.00180 58 4XY -0.00551 0.01081 -0.00449 -0.01107 -0.00046 59 4XZ 0.00025 -0.00050 -0.00000 0.00050 0.00746 60 4YZ 0.00010 -0.00002 0.00009 0.00039 0.01362 61 5 C 1S -0.00290 0.00647 -0.00576 -0.00553 -0.00089 62 2S 0.00716 -0.01559 0.01466 0.01559 0.01157 63 2PX 0.01689 -0.04090 0.01220 0.03095 0.00869 64 2PY 0.00481 -0.01115 0.00889 0.01480 -0.00474 65 2PZ 0.00119 -0.00175 0.00164 0.00515 -0.01568 66 3S 0.00770 -0.02073 0.03211 0.00938 -0.04172 67 3PX 0.01058 -0.02517 0.02043 0.01871 -0.01726 68 3PY 0.00013 -0.00140 -0.00048 0.00910 -0.04837 69 3PZ 0.00198 -0.00458 0.00777 0.00097 -0.02794 70 4XX -0.00093 0.00198 -0.00417 -0.00445 -0.00011 71 4YY 0.00028 -0.00026 0.00139 0.00070 -0.00087 72 4ZZ 0.00049 -0.00098 0.00154 0.00145 0.00216 73 4XY -0.00197 0.00445 -0.00448 -0.00656 -0.00128 74 4XZ 0.00026 -0.00071 -0.00028 -0.00003 0.00132 75 4YZ -0.00009 0.00011 -0.00019 -0.00044 0.00068 76 6 C 1S -0.00254 0.00517 -0.00622 -0.00102 0.00268 77 2S 0.00529 -0.01170 0.01491 0.00169 -0.01766 78 2PX 0.00609 -0.01419 0.02132 -0.00212 -0.01133 79 2PY -0.00211 0.00332 -0.00785 -0.02390 -0.01123 80 2PZ -0.00336 0.00693 -0.00665 -0.00543 -0.00437 81 3S 0.00711 -0.01160 0.01880 0.00239 0.04389 82 3PX -0.00015 0.00060 0.00341 0.00505 0.04739 83 3PY -0.00075 0.00150 -0.00203 -0.01903 -0.02163 84 3PZ -0.00346 0.00645 -0.00814 -0.00202 -0.02717 85 4XX 0.00034 -0.00092 -0.00150 -0.00134 0.00121 86 4YY -0.00033 0.00089 0.00056 0.00026 -0.00207 87 4ZZ 0.00005 -0.00017 0.00082 0.00042 -0.00065 88 4XY -0.00003 0.00011 0.00012 -0.00214 -0.00084 89 4XZ -0.00039 0.00085 -0.00064 -0.00003 0.00054 90 4YZ 0.00006 -0.00014 0.00026 0.00060 -0.00097 91 7 H 1S -0.00006 -0.00018 0.00300 0.00064 -0.00400 92 2S -0.00016 0.00053 0.00235 0.00105 0.01602 93 8 H 1S -0.00002 0.00016 -0.00866 -0.00111 0.00755 94 2S -0.00036 0.00045 -0.01328 -0.00099 0.03354 95 9 H 1S 0.00186 -0.00471 0.00673 0.00549 0.01299 96 2S 0.00240 -0.00550 0.00792 0.00554 -0.00278 97 10 H 1S -0.00952 0.02259 -0.01335 -0.02768 -0.00744 98 2S -0.01338 0.03108 -0.02644 -0.04057 -0.03217 99 11 H 1S 0.00767 -0.01836 0.01516 0.03020 0.01245 100 2S 0.01033 -0.02113 0.01691 0.05673 0.04815 101 12 H 1S 0.00867 -0.02331 0.01492 0.02647 -0.02028 102 2S 0.01341 -0.02882 0.02330 0.04601 -0.06026 103 13 Cl 1S -0.00030 -0.00018 0.00901 -0.00099 0.00019 104 2S 0.00084 0.00239 -0.03703 0.00426 -0.00085 105 2PX -0.02624 0.04761 0.15381 -0.02375 0.00387 106 2PY 0.00400 -0.00685 -0.02133 0.00825 -0.00058 107 2PZ -0.00073 0.00170 0.00441 -0.00092 -0.00500 108 3S 0.00241 -0.01360 0.07715 -0.00632 0.00136 109 3PX 0.06128 -0.11743 -0.39199 0.05890 -0.00927 110 3PY -0.00959 0.01703 0.05389 -0.02289 0.00113 111 3PZ 0.00169 -0.00426 -0.01100 0.00196 0.00531 112 4S 0.04042 -0.07267 -0.04134 0.00734 -0.00464 113 4PX -0.00316 0.00203 -0.13695 0.01393 -0.00019 114 4PY 0.00014 0.00095 0.01313 -0.03851 -0.00181 115 4PZ -0.00015 -0.00070 -0.00251 0.00063 -0.04107 116 5XX -0.01323 0.02509 0.03253 -0.01069 0.00231 117 5YY 0.00327 -0.00732 -0.00888 0.00606 0.00002 118 5ZZ 0.00353 -0.00739 -0.01089 0.00240 -0.00221 119 5XY 0.00234 -0.00421 -0.01168 -0.01703 -0.00088 120 5XZ -0.00058 0.00100 0.00234 -0.00090 -0.03266 121 5YZ 0.00006 -0.00006 -0.00055 -0.00019 0.00652 122 14 O 1S -0.00051 0.00046 0.00297 0.00555 -0.00027 123 2S 0.00479 -0.00699 -0.00685 -0.01943 0.00068 124 2PX 0.00398 -0.00872 -0.01201 0.00288 -0.00338 125 2PY -0.02504 0.04533 -0.00840 0.08831 -0.00890 126 2PZ 0.00112 -0.00300 0.00346 -0.01039 -0.15887 127 3S -0.01444 0.03048 -0.02214 -0.01526 0.00445 128 3PX 0.00482 -0.01031 -0.00240 0.00753 -0.00219 129 3PY -0.01313 0.02463 0.00005 0.06562 -0.00925 130 3PZ 0.00067 -0.00220 0.00282 -0.00961 -0.14983 131 4XX 0.00246 -0.00477 0.00022 -0.00562 -0.00002 132 4YY 0.00011 0.00008 0.00003 0.00403 -0.00050 133 4ZZ 0.00088 -0.00188 -0.00006 -0.00125 0.00062 134 4XY -0.00074 0.00128 -0.00025 0.00207 -0.00032 135 4XZ -0.00000 -0.00004 0.00018 -0.00032 -0.00685 136 4YZ 0.00004 -0.00010 0.00003 -0.00034 -0.00242 137 15 H 1S 0.00868 -0.01667 -0.00221 -0.02616 0.00211 138 2S 0.00423 -0.01007 -0.00251 -0.01918 0.00222 139 16 H 1S -0.00324 0.00861 -0.00054 0.00710 0.05155 140 2S -0.00538 0.01270 -0.00601 0.01628 0.08747 141 17 H 1S -0.00537 0.01276 -0.00046 0.01542 -0.03864 142 2S -0.00907 0.01939 -0.00603 0.03386 -0.08354 36 37 38 39 40 36 3S 0.34235 37 3PX 0.03041 0.05450 38 3PY 0.01719 0.00307 0.08778 39 3PZ -0.01969 0.00920 0.01068 0.24201 40 4XX 0.00115 0.00704 -0.00150 0.00005 0.00256 41 4YY -0.00242 -0.00216 0.00101 0.00060 -0.00103 42 4ZZ -0.01334 -0.00205 -0.00040 -0.00060 0.00004 43 4XY -0.00061 -0.00124 -0.00024 -0.00012 -0.00014 44 4XZ 0.00078 -0.00008 -0.00008 -0.00168 0.00008 45 4YZ -0.00183 0.00048 0.00055 0.01138 0.00003 46 4 C 1S 0.00866 0.00179 0.00319 -0.00128 -0.00017 47 2S 0.00069 -0.01601 -0.02223 0.00015 -0.00031 48 2PX 0.06486 -0.01185 -0.07834 -0.00098 -0.01248 49 2PY 0.10906 -0.02418 -0.07849 0.00606 0.00215 50 2PZ 0.01033 -0.00344 0.00689 -0.00562 -0.00049 51 3S -0.01934 -0.00983 0.00341 0.03201 -0.00076 52 3PX 0.00805 -0.00515 -0.03158 -0.00729 -0.00582 53 3PY 0.03310 -0.00663 -0.02831 0.02140 0.00072 54 3PZ 0.00408 -0.00081 0.00127 -0.01077 -0.00018 55 4XX 0.00072 0.00247 -0.00127 0.00109 0.00073 56 4YY 0.00620 -0.00166 -0.00043 0.00124 -0.00064 57 4ZZ -0.00516 0.00018 0.00309 -0.00222 -0.00024 58 4XY 0.01024 0.00001 -0.00554 -0.00071 -0.00008 59 4XZ -0.00001 0.00030 0.00087 0.00520 0.00027 60 4YZ -0.00184 0.00058 -0.00003 0.01159 -0.00019 61 5 C 1S 0.00332 -0.00303 -0.00438 -0.00142 -0.00177 62 2S -0.01410 0.00731 0.01049 0.00985 0.00386 63 2PX -0.04713 0.00695 0.04450 0.01264 0.01129 64 2PY -0.03656 0.00428 0.03752 -0.00791 -0.00038 65 2PZ -0.00485 -0.00094 0.00002 -0.01482 0.00274 66 3S -0.01235 0.01128 0.00306 -0.03261 0.00478 67 3PX -0.02297 0.00653 0.01754 -0.01029 0.00594 68 3PY -0.00770 -0.00224 0.01667 -0.03962 -0.00043 69 3PZ -0.00462 0.00168 -0.00079 -0.02285 0.00140 70 4XX 0.00071 -0.00108 -0.00125 0.00035 0.00015 71 4YY 0.00012 0.00011 -0.00116 -0.00083 -0.00024 72 4ZZ -0.00073 0.00067 0.00111 0.00143 -0.00021 73 4XY 0.00474 -0.00121 -0.00482 -0.00106 -0.00025 74 4XZ -0.00077 -0.00012 0.00092 0.00039 0.00022 75 4YZ -0.00107 0.00013 0.00048 0.00067 -0.00002 76 6 C 1S 0.00648 -0.00286 -0.00211 0.00208 -0.00027 77 2S -0.01447 0.00544 0.00549 -0.01365 0.00014 78 2PX -0.02713 0.00572 -0.00267 -0.01193 0.00043 79 2PY 0.02227 -0.00380 -0.01809 -0.00844 0.00090 80 2PZ 0.00846 0.00192 -0.01137 0.00297 -0.00063 81 3S -0.01161 0.00836 0.00981 0.03685 0.00027 82 3PX -0.00224 0.00190 0.00361 0.03523 -0.00037 83 3PY 0.01263 -0.00086 -0.00949 -0.01708 0.00098 84 3PZ 0.00948 -0.00221 -0.00669 -0.01726 -0.00021 85 4XX -0.00116 -0.00085 -0.00065 0.00086 0.00040 86 4YY 0.00168 0.00032 0.00006 -0.00194 -0.00015 87 4ZZ -0.00053 0.00062 -0.00001 -0.00004 -0.00020 88 4XY 0.00038 -0.00030 -0.00234 -0.00075 -0.00015 89 4XZ 0.00127 -0.00012 -0.00014 0.00032 -0.00014 90 4YZ -0.00052 -0.00003 0.00065 -0.00103 -0.00005 91 7 H 1S -0.00229 0.00422 -0.00276 0.00125 -0.00083 92 2S -0.00230 0.00461 -0.00175 0.01534 -0.00131 93 8 H 1S 0.00701 -0.00304 0.00310 0.00682 0.00120 94 2S 0.00483 -0.00480 0.00219 0.02626 0.00221 95 9 H 1S -0.00277 0.00395 0.00645 0.01016 -0.00095 96 2S -0.00242 0.00314 0.00550 -0.00346 -0.00167 97 10 H 1S 0.03569 -0.00518 -0.03910 -0.00566 -0.00249 98 2S 0.04151 -0.01066 -0.04241 -0.02450 -0.00319 99 11 H 1S -0.03889 0.00185 0.01129 0.02222 -0.00444 100 2S -0.03412 0.00324 0.01793 0.04822 -0.00450 101 12 H 1S -0.01915 -0.00322 0.01780 -0.03297 -0.00146 102 2S -0.01209 -0.00241 0.01968 -0.06058 -0.00150 103 13 Cl 1S -0.00747 0.00152 0.00114 -0.00004 0.00251 104 2S 0.03251 -0.00349 -0.00559 0.00030 -0.01082 105 2PX 0.06294 0.09283 -0.00935 0.00148 0.01653 106 2PY -0.02898 -0.01178 -0.06227 0.00136 -0.00402 107 2PZ -0.00401 0.00863 0.00260 0.00253 0.00089 108 3S -0.06218 -0.00118 0.00585 -0.00089 0.01832 109 3PX -0.15774 -0.17669 0.02555 -0.00275 -0.03099 110 3PY 0.05878 0.01612 0.09682 -0.00091 0.00901 111 3PZ 0.01271 -0.02217 -0.00336 -0.00737 -0.00184 112 4S -0.10733 -0.04002 0.00543 -0.00416 0.00202 113 4PX -0.01205 -0.05602 0.00830 0.00165 -0.01107 114 4PY 0.01588 0.00254 0.04086 -0.00254 0.00418 115 4PZ 0.01263 -0.01242 -0.00321 -0.03828 -0.00081 116 5XX 0.02792 0.01678 -0.00381 0.00134 0.00271 117 5YY -0.00795 -0.00421 0.00294 0.00018 -0.00089 118 5ZZ -0.00588 -0.00522 0.00031 -0.00151 -0.00091 119 5XY -0.00692 -0.00491 -0.00937 -0.00067 -0.00067 120 5XZ 0.00278 0.00027 -0.00123 -0.02427 0.00015 121 5YZ -0.00041 -0.00008 -0.00004 0.00490 -0.00004 122 14 O 1S -0.01162 0.00118 -0.00272 0.00036 0.00041 123 2S 0.00897 0.00259 0.00160 -0.00069 -0.00118 124 2PX -0.05413 -0.01377 -0.00964 -0.00336 0.00165 125 2PY 0.21606 -0.04449 0.04695 -0.00901 0.00525 126 2PZ 0.01402 -0.01147 -0.00838 -0.15889 -0.00011 127 3S 0.07804 -0.00343 0.00444 0.00225 -0.00129 128 3PX -0.03593 -0.00612 -0.00634 -0.00243 0.00084 129 3PY 0.13936 -0.02711 0.03411 -0.00859 0.00302 130 3PZ 0.01261 -0.00974 -0.00798 -0.14118 -0.00000 131 4XX -0.00588 -0.00121 -0.00297 -0.00014 0.00043 132 4YY -0.00989 0.00283 0.00096 -0.00011 -0.00066 133 4ZZ 0.00104 -0.00116 -0.00030 0.00038 0.00008 134 4XY 0.00472 -0.00009 0.00049 -0.00017 0.00001 135 4XZ 0.00065 -0.00033 -0.00032 -0.00566 -0.00000 136 4YZ -0.00011 0.00020 -0.00025 0.00002 0.00002 137 15 H 1S -0.05907 -0.00028 -0.01112 0.00155 0.00121 138 2S -0.02700 -0.00387 -0.00410 0.00189 0.00179 139 16 H 1S 0.01014 0.00692 0.00769 0.04549 -0.00134 140 2S 0.01230 0.00595 0.01273 0.07289 -0.00224 141 17 H 1S 0.02587 0.00309 0.02068 -0.03442 -0.00199 142 2S 0.04222 -0.00332 0.02770 -0.06913 -0.00273 41 42 43 44 45 41 4YY 0.00109 42 4ZZ 0.00013 0.00098 43 4XY -0.00001 0.00007 0.00132 44 4XZ -0.00005 0.00000 -0.00002 0.00071 45 4YZ 0.00006 -0.00005 -0.00000 -0.00017 0.00105 46 4 C 1S -0.00355 0.00141 -0.00503 0.00014 0.00006 47 2S 0.00513 -0.00308 0.00942 -0.00019 -0.00013 48 2PX 0.00747 -0.00252 0.00151 -0.00065 0.00017 49 2PY -0.00707 -0.00531 0.00838 -0.00008 -0.00045 50 2PZ -0.00082 0.00129 -0.00011 -0.00514 -0.01165 51 3S 0.00518 -0.00281 0.01300 -0.00114 0.00176 52 3PX 0.00365 -0.00028 0.00103 0.00015 -0.00036 53 3PY -0.00300 -0.00199 0.00486 -0.00080 0.00094 54 3PZ -0.00028 0.00051 -0.00044 -0.00308 -0.00556 55 4XX -0.00050 -0.00002 -0.00016 0.00009 0.00024 56 4YY 0.00030 -0.00033 -0.00001 0.00003 0.00019 57 4ZZ 0.00031 0.00035 -0.00022 -0.00013 -0.00047 58 4XY -0.00019 -0.00038 0.00022 -0.00007 -0.00023 59 4XZ -0.00028 0.00003 0.00002 -0.00005 0.00000 60 4YZ 0.00026 -0.00006 -0.00006 0.00008 0.00111 61 5 C 1S 0.00094 -0.00010 -0.00059 -0.00017 -0.00037 62 2S -0.00195 0.00015 0.00111 0.00040 0.00120 63 2PX -0.00512 -0.00032 0.00389 0.00161 0.00217 64 2PY 0.00045 0.00019 0.00013 0.00021 -0.00033 65 2PZ -0.00058 -0.00104 0.00127 -0.00044 0.00097 66 3S -0.00294 0.00063 -0.00049 0.00167 -0.00137 67 3PX -0.00286 0.00018 0.00036 0.00136 0.00006 68 3PY 0.00016 0.00005 0.00005 0.00086 -0.00229 69 3PZ -0.00032 -0.00021 0.00054 0.00022 -0.00038 70 4XX 0.00002 -0.00016 0.00039 0.00006 0.00019 71 4YY 0.00020 0.00001 -0.00018 -0.00005 0.00002 72 4ZZ 0.00002 0.00015 -0.00014 -0.00009 -0.00020 73 4XY -0.00008 -0.00011 0.00008 -0.00005 -0.00013 74 4XZ -0.00010 0.00000 0.00015 -0.00009 -0.00022 75 4YZ 0.00002 -0.00002 0.00002 0.00002 0.00016 76 6 C 1S -0.00004 -0.00025 0.00007 0.00003 -0.00011 77 2S 0.00044 0.00031 -0.00016 0.00003 -0.00022 78 2PX 0.00035 0.00007 0.00017 -0.00055 -0.00007 79 2PY -0.00064 -0.00029 0.00141 -0.00003 -0.00117 80 2PZ -0.00087 0.00066 0.00000 -0.00026 -0.00049 81 3S 0.00058 0.00013 0.00014 -0.00060 0.00312 82 3PX 0.00020 -0.00031 0.00019 -0.00116 0.00205 83 3PY -0.00082 -0.00003 0.00129 0.00020 -0.00165 84 3PZ -0.00076 0.00020 -0.00016 0.00048 -0.00117 85 4XX -0.00017 -0.00004 -0.00010 0.00004 0.00006 86 4YY 0.00007 -0.00003 0.00015 -0.00002 -0.00004 87 4ZZ 0.00005 0.00011 -0.00002 0.00001 -0.00011 88 4XY 0.00010 0.00002 -0.00017 -0.00003 -0.00004 89 4XZ 0.00005 -0.00001 0.00001 -0.00004 0.00001 90 4YZ 0.00003 0.00001 -0.00005 -0.00000 -0.00001 91 7 H 1S -0.00016 0.00066 -0.00018 -0.00017 -0.00039 92 2S 0.00014 0.00075 -0.00004 -0.00052 -0.00025 93 8 H 1S -0.00058 -0.00013 -0.00020 0.00033 0.00030 94 2S -0.00125 -0.00036 -0.00045 -0.00009 0.00128 95 9 H 1S -0.00015 0.00092 -0.00071 0.00007 -0.00111 96 2S 0.00028 0.00114 -0.00078 -0.00026 -0.00251 97 10 H 1S 0.00082 -0.00038 -0.00047 -0.00048 -0.00024 98 2S 0.00099 -0.00070 -0.00008 -0.00006 -0.00126 99 11 H 1S 0.00736 -0.00003 -0.00011 0.00154 0.00632 100 2S 0.00558 0.00031 -0.00240 0.00026 0.00718 101 12 H 1S 0.00327 0.00119 0.00096 -0.00270 -0.00830 102 2S 0.00151 0.00185 -0.00120 -0.00133 -0.00894 103 13 Cl 1S -0.00046 -0.00031 -0.00050 0.00010 -0.00002 104 2S 0.00232 0.00135 0.00224 -0.00045 0.00007 105 2PX -0.00484 -0.00353 -0.00444 0.00106 -0.00019 106 2PY 0.00250 0.00046 -0.00903 -0.00017 -0.00025 107 2PZ -0.00013 -0.00062 -0.00020 -0.01066 0.00314 108 3S -0.00673 -0.00278 -0.00433 0.00082 -0.00009 109 3PX 0.01329 0.00761 0.00967 -0.00222 0.00040 110 3PY -0.00709 -0.00098 0.02338 0.00026 0.00063 111 3PZ 0.00041 0.00150 0.00042 0.02574 -0.00805 112 4S -0.00016 0.00222 -0.00043 0.00016 -0.00003 113 4PX 0.00471 0.00077 0.00414 -0.00099 0.00022 114 4PY -0.00354 0.00001 0.01340 0.00013 0.00028 115 4PZ 0.00004 0.00082 0.00017 0.01456 -0.00599 116 5XX -0.00115 -0.00132 -0.00054 0.00015 -0.00000 117 5YY 0.00045 0.00040 0.00026 -0.00004 0.00004 118 5ZZ 0.00033 0.00045 0.00011 -0.00006 -0.00007 119 5XY 0.00027 0.00034 0.00008 -0.00005 -0.00003 120 5XZ -0.00011 -0.00003 -0.00002 -0.00021 -0.00100 121 5YZ 0.00004 -0.00001 -0.00001 0.00008 0.00030 122 14 O 1S -0.00109 -0.00024 -0.00051 0.00002 0.00006 123 2S 0.00197 0.00113 0.00137 -0.00006 -0.00012 124 2PX -0.00176 -0.00023 -0.00503 0.00020 0.00006 125 2PY -0.00878 -0.00196 -0.00551 0.00035 0.00029 126 2PZ 0.00062 0.00010 0.00030 0.00087 0.00040 127 3S 0.00093 -0.00046 0.00113 -0.00004 0.00019 128 3PX -0.00072 0.00011 -0.00366 0.00020 -0.00005 129 3PY -0.00528 -0.00097 -0.00365 0.00028 0.00001 130 3PZ 0.00026 0.00019 0.00026 0.00132 -0.00142 131 4XX -0.00026 0.00021 -0.00036 0.00002 -0.00000 132 4YY 0.00076 -0.00004 0.00025 -0.00002 -0.00008 133 4ZZ -0.00019 0.00011 0.00002 -0.00001 0.00003 134 4XY 0.00004 -0.00006 -0.00006 0.00001 -0.00001 135 4XZ -0.00002 0.00002 0.00003 0.00012 -0.00023 136 4YZ -0.00008 0.00003 -0.00000 0.00005 -0.00045 137 15 H 1S -0.00012 0.00054 -0.00070 -0.00002 0.00006 138 2S -0.00114 0.00022 0.00046 -0.00013 0.00022 139 16 H 1S 0.00022 0.00016 0.00122 0.00011 0.00135 140 2S 0.00070 -0.00006 0.00133 -0.00076 0.00289 141 17 H 1S 0.00013 -0.00001 0.00139 -0.00018 -0.00089 142 2S 0.00024 -0.00026 0.00128 0.00068 -0.00275 46 47 48 49 50 46 4 C 1S 2.05084 47 2S -0.05344 0.30663 48 2PX 0.00195 -0.00743 0.38824 49 2PY 0.00641 -0.00850 -0.01803 0.38582 50 2PZ -0.00051 -0.00068 -0.00504 0.00149 0.41138 51 3S -0.18786 0.28057 -0.01081 0.00430 -0.00256 52 3PX 0.00081 -0.00348 0.16821 -0.01758 -0.00132 53 3PY 0.00066 -0.00986 -0.00907 0.17261 -0.00213 54 3PZ -0.00011 0.00029 -0.00134 -0.00175 0.18888 55 4XX -0.01498 -0.00632 -0.00971 0.00663 -0.00703 56 4YY -0.01695 -0.00259 0.00992 0.00373 -0.00499 57 4ZZ -0.01797 0.00009 0.00296 -0.01521 0.01341 58 4XY 0.00119 -0.00235 0.00777 0.01440 0.00542 59 4XZ 0.00065 -0.00152 -0.00745 0.00542 0.00666 60 4YZ -0.00013 0.00030 0.00541 -0.00458 -0.01880 61 5 C 1S 0.01026 -0.01901 0.05959 -0.01558 0.01445 62 2S -0.01865 0.02991 -0.12087 0.03042 -0.03157 63 2PX -0.06131 0.12607 -0.28597 0.06691 -0.07304 64 2PY 0.01018 -0.02415 0.06223 -0.00418 0.01871 65 2PZ -0.01702 0.03576 -0.07650 0.01737 -0.01383 66 3S 0.00494 0.00529 -0.12334 0.03614 -0.01990 67 3PX -0.01417 0.04008 -0.13287 0.02208 -0.03289 68 3PY 0.00105 -0.00513 0.02561 -0.00216 0.01840 69 3PZ -0.00542 0.01370 -0.03552 0.00490 -0.00570 70 4XX -0.00596 0.01073 -0.00601 0.00448 -0.00617 71 4YY 0.00167 -0.00413 0.00720 -0.00489 0.00014 72 4ZZ 0.00189 -0.00448 0.00578 -0.00264 0.00720 73 4XY 0.00236 -0.00434 0.00485 0.00877 0.00171 74 4XZ -0.00233 0.00431 -0.00616 0.00186 0.00800 75 4YZ 0.00047 -0.00096 0.00248 0.00066 -0.00339 76 6 C 1S -0.00258 0.00506 -0.00900 0.00715 0.00354 77 2S 0.00475 -0.01274 0.02280 -0.01773 -0.00519 78 2PX 0.00930 -0.02147 0.03273 -0.01481 0.00190 79 2PY -0.00651 0.01882 -0.03350 0.01721 0.00945 80 2PZ 0.00122 -0.00147 -0.00664 0.01061 -0.00695 81 3S 0.00601 -0.00999 0.03314 -0.02750 -0.04031 82 3PX 0.00660 -0.01107 0.01796 -0.00418 -0.00172 83 3PY -0.00518 0.01192 -0.02733 0.02180 0.01549 84 3PZ 0.00214 -0.00322 -0.00832 0.01300 -0.00707 85 4XX -0.00154 0.00321 -0.00686 0.00275 -0.00032 86 4YY -0.00011 -0.00026 0.00017 0.00008 0.00015 87 4ZZ 0.00070 -0.00194 0.00411 -0.00183 0.00079 88 4XY 0.00123 -0.00249 0.00736 -0.00278 0.00072 89 4XZ 0.00006 -0.00000 0.00124 -0.00027 0.00087 90 4YZ 0.00036 -0.00092 0.00164 -0.00054 0.00013 91 7 H 1S 0.00461 -0.01061 0.01671 -0.00549 -0.00279 92 2S 0.00373 -0.00901 0.02115 -0.00780 0.01441 93 8 H 1S -0.00808 0.01768 -0.03523 0.01069 -0.00370 94 2S -0.00933 0.02277 -0.05649 0.02290 -0.00292 95 9 H 1S 0.00802 -0.02095 0.02263 -0.00620 0.02655 96 2S 0.01002 -0.02219 0.04257 -0.01955 0.05713 97 10 H 1S 0.00924 -0.02003 0.03061 0.00797 -0.00082 98 2S 0.01080 -0.02135 0.05938 0.01763 0.00125 99 11 H 1S -0.05351 0.10350 0.09913 -0.17673 -0.17554 100 2S -0.00721 0.02259 0.08516 -0.14439 -0.15287 101 12 H 1S -0.05295 0.10269 0.00798 -0.10559 0.24461 102 2S -0.00602 0.02185 0.00708 -0.08419 0.21140 103 13 Cl 1S 0.00078 -0.00170 -0.00440 -0.00090 0.00015 104 2S -0.00335 0.00716 0.01830 0.00398 -0.00057 105 2PX 0.00756 -0.01626 -0.03251 -0.01866 0.00044 106 2PY 0.00666 -0.00976 -0.01496 -0.00759 0.00222 107 2PZ -0.00020 -0.00072 -0.00253 0.00173 0.01084 108 3S 0.00846 -0.01717 -0.05027 -0.01003 0.00155 109 3PX -0.01986 0.04291 0.09121 0.05167 -0.00150 110 3PY -0.01677 0.03057 0.04167 0.01916 -0.00567 111 3PZ 0.00050 0.00193 0.00669 -0.00438 -0.02924 112 4S 0.00035 0.00192 -0.02151 -0.01194 0.00096 113 4PX -0.00848 0.01610 0.05960 0.03406 -0.00104 114 4PY -0.01185 0.02303 0.03291 0.02620 -0.00393 115 4PZ 0.00081 0.00038 0.00341 -0.00335 -0.01347 116 5XX 0.00055 -0.00199 0.00286 0.00307 0.00015 117 5YY -0.00046 0.00103 -0.00125 -0.00319 -0.00031 118 5ZZ -0.00041 0.00079 -0.00206 0.00063 0.00040 119 5XY -0.00207 0.00413 0.01035 0.00823 -0.00036 120 5XZ 0.00018 -0.00020 0.00031 -0.00073 -0.00072 121 5YZ -0.00008 0.00011 0.00041 0.00009 -0.00254 122 14 O 1S 0.00023 -0.00122 -0.00101 -0.00451 0.00024 123 2S -0.00119 0.00369 0.00482 0.00943 0.00066 124 2PX 0.00214 -0.00695 -0.00514 -0.01020 0.00068 125 2PY 0.01006 -0.01758 -0.02191 -0.04860 0.00174 126 2PZ 0.00005 0.00178 0.00114 0.00253 0.01403 127 3S 0.00032 0.00159 0.00163 0.03821 -0.00670 128 3PX 0.00220 -0.00588 -0.00933 -0.01330 0.00287 129 3PY 0.00689 -0.01244 -0.01338 -0.04440 0.00311 130 3PZ 0.00012 0.00145 0.00089 0.00261 0.01565 131 4XX -0.00011 0.00022 0.00035 -0.00067 0.00034 132 4YY -0.00010 -0.00014 0.00023 -0.00102 0.00043 133 4ZZ -0.00020 0.00024 0.00077 -0.00109 0.00040 134 4XY 0.00024 -0.00026 -0.00040 -0.00060 -0.00012 135 4XZ 0.00001 0.00005 0.00006 0.00002 0.00081 136 4YZ 0.00000 -0.00001 0.00009 -0.00001 0.00067 137 15 H 1S -0.00182 0.00214 0.00375 0.00622 -0.00038 138 2S -0.00248 0.00440 0.00666 0.00468 -0.00120 139 16 H 1S -0.00030 0.00049 0.00085 0.00386 -0.00581 140 2S 0.00004 -0.00110 0.00520 0.00239 -0.00812 141 17 H 1S -0.00123 0.00148 -0.00021 0.00429 0.00338 142 2S -0.00020 -0.00108 -0.00110 -0.00029 0.00897 51 52 53 54 55 51 3S 0.30849 52 3PX -0.00545 0.07771 53 3PY 0.00919 -0.00733 0.08381 54 3PZ -0.00389 0.00015 -0.00257 0.08876 55 4XX -0.00578 -0.00420 0.00296 -0.00317 0.00113 56 4YY -0.00082 0.00395 0.00164 -0.00233 -0.00005 57 4ZZ 0.00086 0.00186 -0.00673 0.00626 -0.00055 58 4XY -0.00242 0.00220 0.00613 0.00234 0.00009 59 4XZ -0.00097 -0.00331 0.00291 0.00286 0.00016 60 4YZ 0.00174 0.00201 -0.00106 -0.00896 0.00020 61 5 C 1S 0.00735 0.01233 -0.00433 0.00299 -0.00581 62 2S 0.00576 -0.03588 0.01263 -0.01015 0.01004 63 2PX 0.13533 -0.12775 0.03379 -0.03515 0.00264 64 2PY 0.00067 0.04642 0.00302 0.01111 -0.00536 65 2PZ 0.04203 -0.03749 0.00006 -0.00861 0.00550 66 3S -0.02966 -0.03432 0.00992 -0.00357 0.01017 67 3PX 0.03712 -0.05850 0.00908 -0.01544 0.00160 68 3PY 0.00008 0.02053 -0.00297 0.00992 -0.00288 69 3PZ 0.01467 -0.01602 -0.00224 -0.00354 0.00248 70 4XX 0.01139 -0.00375 0.00171 -0.00315 0.00006 71 4YY -0.00437 0.00312 -0.00276 0.00021 0.00006 72 4ZZ -0.00481 0.00329 -0.00014 0.00341 -0.00047 73 4XY -0.00635 0.00183 0.00354 0.00094 0.00040 74 4XZ 0.00422 -0.00262 0.00079 0.00374 -0.00015 75 4YZ -0.00015 0.00142 0.00063 -0.00161 -0.00006 76 6 C 1S 0.00587 -0.00674 0.00361 0.00279 -0.00033 77 2S -0.00839 0.01440 -0.00787 -0.00210 0.00012 78 2PX -0.05501 0.03667 -0.00716 0.01075 0.00100 79 2PY 0.01404 -0.02885 0.00198 0.00576 -0.00170 80 2PZ -0.02129 -0.00804 0.01857 -0.00691 -0.00094 81 3S 0.00072 0.01550 -0.00841 -0.01887 -0.00017 82 3PX -0.02117 0.01516 0.00087 0.00305 0.00043 83 3PY 0.00704 -0.01677 0.00627 0.00825 -0.00030 84 3PZ -0.01639 -0.00555 0.00973 -0.00479 -0.00005 85 4XX 0.00488 -0.00446 0.00055 -0.00050 0.00001 86 4YY -0.00099 0.00089 -0.00038 0.00041 0.00034 87 4ZZ -0.00333 0.00234 0.00035 0.00022 -0.00023 88 4XY -0.00396 0.00310 -0.00163 0.00061 -0.00018 89 4XZ 0.00086 -0.00008 0.00003 0.00016 -0.00007 90 4YZ -0.00097 0.00151 -0.00032 0.00032 0.00007 91 7 H 1S -0.02334 0.00847 0.00789 -0.00339 -0.00096 92 2S -0.01959 0.01058 0.00773 0.00460 -0.00165 93 8 H 1S 0.04266 -0.02968 0.00222 -0.00718 -0.00024 94 2S 0.04469 -0.03955 0.00843 -0.00626 0.00036 95 9 H 1S -0.03360 0.02064 0.00288 0.01536 -0.00110 96 2S -0.03056 0.02534 -0.00281 0.02785 -0.00381 97 10 H 1S -0.04536 0.01014 -0.00322 0.00064 0.00628 98 2S -0.04139 0.01976 -0.00039 0.00105 0.00328 99 11 H 1S 0.09605 0.04675 -0.07816 -0.07956 -0.00413 100 2S 0.02288 0.03963 -0.05984 -0.06895 -0.00215 101 12 H 1S 0.08864 0.00789 -0.05248 0.11399 -0.00857 102 2S 0.00679 0.00893 -0.04323 0.09864 -0.00667 103 13 Cl 1S 0.00101 -0.00297 0.00015 0.00006 0.00005 104 2S -0.00279 0.01093 -0.00069 -0.00033 -0.00056 105 2PX -0.02037 -0.02411 -0.00868 0.00165 0.00367 106 2PY -0.07653 -0.01758 -0.02176 0.00575 0.00153 107 2PZ 0.01117 -0.00681 0.01066 0.01763 -0.00001 108 3S -0.01181 -0.02093 -0.00194 0.00199 0.00168 109 3PX 0.07600 0.04830 0.03332 -0.00336 -0.01065 110 3PY 0.15741 0.01806 0.03982 -0.01683 -0.00402 111 3PZ -0.02890 0.02128 -0.02907 -0.04560 -0.00015 112 4S 0.01094 -0.00439 -0.00182 0.00046 -0.00139 113 4PX 0.02948 0.02705 0.01919 -0.00147 -0.00389 114 4PY 0.09201 0.01514 0.02899 -0.00950 -0.00231 115 4PZ -0.02165 0.01252 -0.01932 -0.02314 -0.00020 116 5XX -0.00448 -0.00028 0.00043 0.00026 0.00084 117 5YY 0.00300 -0.00009 -0.00080 -0.00033 -0.00031 118 5ZZ 0.00013 -0.00080 -0.00003 0.00021 -0.00020 119 5XY 0.00097 0.00455 0.00283 0.00008 -0.00017 120 5XZ -0.00298 0.00047 -0.00177 0.00104 -0.00004 121 5YZ 0.00046 0.00009 0.00026 -0.00147 0.00005 122 14 O 1S 0.00261 -0.00124 -0.00043 0.00009 0.00003 123 2S -0.00142 0.00393 0.00250 0.00028 -0.00015 124 2PX -0.00706 0.00046 -0.00390 0.00170 0.00013 125 2PY -0.08211 -0.03035 -0.05423 0.00033 -0.00138 126 2PZ -0.02297 0.00701 -0.01153 0.00118 -0.00080 127 3S -0.02046 -0.00151 0.00753 -0.00179 0.00051 128 3PX -0.00914 -0.00246 -0.00622 0.00212 0.00018 129 3PY -0.05498 -0.01885 -0.04083 0.00092 -0.00116 130 3PZ -0.02069 0.00609 -0.01054 0.00362 -0.00078 131 4XX -0.00092 0.00008 -0.00068 0.00013 0.00001 132 4YY 0.00448 0.00135 0.00168 0.00020 -0.00004 133 4ZZ -0.00073 0.00007 -0.00084 0.00012 -0.00005 134 4XY -0.00171 -0.00076 -0.00100 -0.00010 -0.00002 135 4XZ -0.00089 0.00025 -0.00049 0.00028 -0.00004 136 4YZ -0.00003 -0.00004 -0.00006 0.00075 -0.00001 137 15 H 1S 0.01532 0.00564 0.00846 -0.00004 0.00013 138 2S 0.01651 0.00296 0.00551 -0.00144 -0.00031 139 16 H 1S 0.00597 0.00055 0.00890 -0.00770 0.00030 140 2S 0.00755 0.00131 0.01206 -0.00816 -0.00002 141 17 H 1S 0.01219 0.00487 0.00421 0.00216 -0.00004 142 2S 0.00158 0.00552 -0.00265 0.00515 -0.00078 56 57 58 59 60 56 4YY 0.00075 57 4ZZ -0.00014 0.00136 58 4XY 0.00025 -0.00037 0.00120 59 4XZ -0.00024 0.00006 0.00016 0.00069 60 4YZ 0.00038 -0.00056 -0.00034 -0.00032 0.00157 61 5 C 1S 0.00162 0.00163 0.00201 -0.00233 0.00048 62 2S -0.00375 -0.00401 -0.00402 0.00426 -0.00046 63 2PX -0.00616 -0.00439 -0.00674 0.00572 -0.00148 64 2PY 0.00348 0.00212 -0.00941 -0.00171 -0.00133 65 2PZ -0.00013 -0.00767 -0.00217 -0.00863 0.00289 66 3S -0.00433 -0.00355 -0.00357 0.00398 -0.00333 67 3PX -0.00318 -0.00167 -0.00322 0.00238 -0.00147 68 3PY 0.00131 0.00164 -0.00392 -0.00120 -0.00289 69 3PZ -0.00035 -0.00318 -0.00109 -0.00421 0.00049 70 4XX -0.00005 -0.00045 0.00011 -0.00015 0.00024 71 4YY 0.00020 -0.00002 0.00008 -0.00049 0.00025 72 4ZZ -0.00003 0.00076 0.00001 0.00056 -0.00039 73 4XY 0.00014 -0.00038 0.00086 0.00006 -0.00010 74 4XZ -0.00025 0.00024 -0.00001 0.00035 -0.00049 75 4YZ 0.00020 -0.00018 -0.00027 -0.00026 0.00026 76 6 C 1S -0.00055 -0.00003 0.00137 0.00099 -0.00046 77 2S 0.00083 -0.00014 -0.00289 -0.00231 0.00061 78 2PX 0.00139 -0.00062 -0.00403 -0.00265 0.00106 79 2PY -0.00201 0.00139 0.00700 0.00391 -0.00230 80 2PZ -0.00097 0.00132 0.00313 0.00135 0.00047 81 3S 0.00180 -0.00130 -0.00393 -0.00278 0.00505 82 3PX 0.00121 -0.00085 -0.00176 -0.00062 0.00265 83 3PY -0.00152 0.00064 0.00337 0.00238 -0.00264 84 3PZ -0.00045 0.00028 0.00173 0.00055 -0.00075 85 4XX -0.00017 -0.00011 0.00014 0.00022 -0.00013 86 4YY 0.00001 -0.00019 0.00003 -0.00019 -0.00000 87 4ZZ 0.00001 0.00035 0.00001 0.00014 -0.00004 88 4XY 0.00013 0.00018 0.00029 -0.00011 0.00007 89 4XZ 0.00001 0.00005 0.00018 -0.00002 0.00001 90 4YZ 0.00004 0.00003 -0.00023 0.00002 -0.00007 91 7 H 1S 0.00001 0.00138 0.00020 0.00011 0.00065 92 2S -0.00022 0.00248 0.00076 0.00149 0.00018 93 8 H 1S -0.00104 -0.00025 0.00147 0.00145 -0.00070 94 2S -0.00136 -0.00099 0.00160 0.00240 -0.00018 95 9 H 1S -0.00105 0.00493 -0.00035 0.00709 -0.00322 96 2S -0.00077 0.00657 0.00052 0.00544 -0.00434 97 10 H 1S -0.00027 -0.00289 0.00638 -0.00136 0.00144 98 2S 0.00102 -0.00236 0.00718 -0.00248 0.00063 99 11 H 1S 0.00277 0.00161 -0.00822 -0.00747 0.01257 100 2S 0.00332 0.00033 -0.00705 -0.00589 0.01236 101 12 H 1S -0.00442 0.01311 -0.00133 0.00183 -0.01138 102 2S -0.00367 0.01166 -0.00050 0.00210 -0.01186 103 13 Cl 1S -0.00018 -0.00008 -0.00021 0.00011 -0.00008 104 2S 0.00061 0.00013 0.00078 -0.00042 0.00031 105 2PX -0.00235 -0.00039 0.00039 0.00085 -0.00054 106 2PY 0.00002 0.00001 -0.00127 0.00046 -0.00036 107 2PZ -0.00019 0.00015 0.00018 -0.00022 0.00014 108 3S -0.00152 -0.00015 -0.00158 0.00093 -0.00073 109 3PX 0.00759 0.00100 -0.00124 -0.00199 0.00119 110 3PY 0.00045 0.00082 0.00180 -0.00084 0.00083 111 3PZ 0.00040 -0.00025 -0.00030 0.00049 -0.00072 112 4S -0.00032 0.00092 -0.00262 0.00003 -0.00031 113 4PX 0.00387 -0.00033 0.00135 -0.00096 0.00077 114 4PY 0.00036 -0.00003 0.00168 -0.00053 0.00037 115 4PZ -0.00001 0.00024 0.00001 -0.00037 -0.00213 116 5XX -0.00020 -0.00039 0.00078 0.00008 0.00001 117 5YY 0.00005 0.00020 -0.00033 -0.00004 0.00005 118 5ZZ 0.00003 0.00008 -0.00018 0.00001 -0.00011 119 5XY 0.00020 -0.00021 0.00040 -0.00012 0.00003 120 5XZ -0.00012 0.00016 0.00009 -0.00057 -0.00107 121 5YZ 0.00007 -0.00013 -0.00005 0.00005 0.00035 122 14 O 1S 0.00007 0.00012 -0.00005 -0.00000 -0.00003 123 2S -0.00012 -0.00003 0.00021 0.00003 0.00002 124 2PX 0.00034 -0.00022 0.00002 -0.00003 -0.00028 125 2PY 0.00183 0.00157 -0.00182 -0.00045 -0.00008 126 2PZ -0.00121 0.00168 0.00102 -0.00276 -0.00744 127 3S 0.00112 -0.00185 0.00109 0.00005 0.00031 128 3PX -0.00017 0.00026 -0.00029 0.00014 -0.00034 129 3PY 0.00097 0.00172 -0.00163 -0.00041 -0.00013 130 3PZ -0.00109 0.00162 0.00098 -0.00237 -0.00696 131 4XX -0.00011 0.00005 -0.00001 0.00002 -0.00003 132 4YY -0.00002 0.00007 -0.00002 0.00000 -0.00002 133 4ZZ -0.00003 0.00009 -0.00003 0.00001 0.00002 134 4XY 0.00002 0.00004 -0.00004 -0.00001 0.00000 135 4XZ -0.00004 0.00008 0.00004 -0.00010 -0.00030 136 4YZ -0.00000 0.00002 0.00001 -0.00000 -0.00007 137 15 H 1S -0.00024 -0.00037 0.00040 0.00008 -0.00001 138 2S -0.00001 -0.00014 0.00028 -0.00005 0.00013 139 16 H 1S 0.00045 -0.00045 0.00025 0.00064 0.00237 140 2S 0.00081 -0.00037 -0.00008 0.00141 0.00379 141 17 H 1S 0.00014 0.00021 -0.00055 -0.00079 -0.00172 142 2S 0.00036 0.00092 -0.00118 -0.00135 -0.00372 61 62 63 64 65 61 5 C 1S 2.05099 62 2S -0.05347 0.30487 63 2PX 0.00341 -0.00430 0.38114 64 2PY 0.00121 -0.00044 0.01057 0.39775 65 2PZ 0.00249 0.00026 -0.00564 -0.00700 0.40224 66 3S -0.18430 0.27914 -0.00130 0.01404 -0.00828 67 3PX -0.00067 -0.00385 0.16833 0.00671 -0.00503 68 3PY -0.00169 -0.00165 0.00468 0.17602 -0.00590 69 3PZ 0.00072 -0.00244 -0.00161 0.00025 0.18121 70 4XX -0.01561 -0.00508 0.01099 -0.00797 0.00859 71 4YY -0.01660 -0.00288 -0.01223 -0.00209 0.01114 72 4ZZ -0.01753 -0.00118 -0.00196 0.00615 -0.02386 73 4XY -0.00185 0.00383 -0.01017 -0.01476 0.00049 74 4XZ 0.00004 -0.00033 0.00781 0.00036 -0.00322 75 4YZ 0.00092 -0.00206 0.00027 0.01050 0.00595 76 6 C 1S 0.01054 -0.01897 0.01867 -0.05380 -0.03071 77 2S -0.01892 0.03058 -0.04024 0.10917 0.06261 78 2PX -0.02192 0.04272 -0.02274 0.08528 0.04897 79 2PY 0.05272 -0.10853 0.08564 -0.21482 -0.12780 80 2PZ 0.03066 -0.06254 0.04845 -0.12733 -0.06387 81 3S 0.00494 0.00533 -0.02678 0.11509 0.07505 82 3PX -0.00589 0.01490 -0.01071 0.03578 0.02505 83 3PY 0.01104 -0.03281 0.04653 -0.09181 -0.06441 84 3PZ 0.00782 -0.02072 0.02274 -0.06094 -0.03151 85 4XX 0.00141 -0.00327 0.00760 -0.00411 -0.00051 86 4YY -0.00411 0.00705 -0.00609 -0.00296 0.00757 87 4ZZ 0.00048 -0.00170 -0.00033 0.00004 -0.01102 88 4XY 0.00258 -0.00514 -0.00597 -0.00662 -0.00416 89 4XZ 0.00147 -0.00266 -0.00175 -0.00370 0.00029 90 4YZ -0.00401 0.00739 -0.00415 0.00799 -0.00181 91 7 H 1S 0.00803 -0.01987 0.00649 -0.01506 -0.03103 92 2S 0.01031 -0.02213 0.00738 -0.02653 -0.07218 93 8 H 1S 0.00840 -0.01871 0.02531 -0.02046 -0.00558 94 2S 0.00938 -0.01864 0.05128 -0.04174 -0.00798 95 9 H 1S -0.05292 0.10057 -0.01346 0.03781 -0.26407 96 2S -0.00580 0.01937 -0.01062 0.03349 -0.23218 97 10 H 1S -0.05362 0.10397 -0.15378 -0.20814 0.07056 98 2S -0.00836 0.02458 -0.13338 -0.18071 0.06282 99 11 H 1S 0.00793 -0.01664 -0.02473 0.01642 0.00904 100 2S 0.00850 -0.01518 -0.04801 0.03148 0.01485 101 12 H 1S 0.00729 -0.02044 -0.01938 0.01489 -0.02489 102 2S 0.00874 -0.02178 -0.03666 0.02362 -0.05741 103 13 Cl 1S -0.00038 0.00089 0.00272 -0.00030 0.00045 104 2S 0.00151 -0.00361 -0.01122 0.00091 -0.00195 105 2PX -0.00469 0.00968 0.02612 -0.00238 0.00503 106 2PY -0.00205 0.00296 0.00791 -0.00173 0.00218 107 2PZ 0.00040 0.00146 0.00020 -0.00037 -0.00238 108 3S -0.00434 0.00853 0.03148 -0.00363 0.00457 109 3PX 0.01240 -0.02586 -0.07216 0.00506 -0.01313 110 3PY 0.00568 -0.00709 -0.02173 0.00436 -0.00557 111 3PZ -0.00118 -0.00460 -0.00096 0.00105 0.00708 112 4S 0.00028 0.00098 0.01278 0.00651 0.00335 113 4PX 0.00556 -0.01267 -0.04567 -0.00239 -0.00859 114 4PY 0.00387 -0.00620 -0.01501 -0.00197 -0.00340 115 4PZ -0.00035 -0.00386 -0.00222 0.00148 0.00447 116 5XX -0.00036 0.00078 -0.00076 -0.00112 0.00025 117 5YY 0.00007 -0.00022 0.00057 0.00091 -0.00012 118 5ZZ -0.00008 -0.00012 0.00146 -0.00031 -0.00004 119 5XY 0.00089 -0.00209 -0.00513 -0.00051 -0.00112 120 5XZ 0.00011 -0.00090 -0.00125 0.00033 0.00163 121 5YZ -0.00004 0.00022 0.00033 -0.00011 0.00021 122 14 O 1S 0.00000 -0.00004 -0.00046 0.00063 -0.00055 123 2S -0.00008 -0.00044 -0.00040 -0.00309 -0.00123 124 2PX 0.00053 -0.00210 -0.00106 -0.00169 -0.00092 125 2PY 0.00219 -0.00612 -0.00632 -0.00230 -0.00268 126 2PZ 0.00220 -0.00931 -0.00593 -0.00068 0.00098 127 3S 0.00071 0.00139 0.00653 0.00001 0.01217 128 3PX -0.00018 -0.00146 0.00284 -0.00376 -0.00324 129 3PY 0.00115 -0.00417 -0.00768 -0.00113 -0.00523 130 3PZ 0.00197 -0.00835 -0.00574 -0.00055 -0.00012 131 4XX 0.00000 -0.00035 -0.00037 -0.00075 -0.00097 132 4YY -0.00011 0.00010 -0.00016 0.00008 -0.00049 133 4ZZ -0.00003 -0.00038 -0.00069 -0.00060 -0.00110 134 4XY 0.00020 -0.00017 -0.00004 -0.00023 0.00001 135 4XZ 0.00012 -0.00047 -0.00027 -0.00017 0.00004 136 4YZ -0.00002 -0.00001 -0.00026 0.00012 0.00012 137 15 H 1S 0.00021 -0.00048 -0.00027 -0.00021 -0.00092 138 2S 0.00105 -0.00165 -0.00345 0.00199 -0.00122 139 16 H 1S 0.00253 -0.00330 0.00471 -0.01140 0.00420 140 2S 0.00070 -0.00057 0.00574 -0.00649 -0.01349 141 17 H 1S -0.00796 0.01652 -0.00930 0.03342 0.00970 142 2S -0.00904 0.01940 -0.01060 0.05773 0.00654 66 67 68 69 70 66 3S 0.28650 67 3PX 0.00307 0.07846 68 3PY 0.01400 0.00480 0.08591 69 3PZ -0.00081 -0.00027 0.00185 0.08395 70 4XX -0.00469 0.00417 -0.00330 0.00377 0.00126 71 4YY -0.00221 -0.00511 -0.00143 0.00487 0.00001 72 4ZZ 0.00062 -0.00059 0.00272 -0.01068 -0.00071 73 4XY 0.00387 -0.00456 -0.00649 0.00011 -0.00017 74 4XZ 0.00018 0.00332 0.00047 -0.00141 0.00008 75 4YZ -0.00237 0.00019 0.00403 0.00256 -0.00007 76 6 C 1S 0.00501 0.00291 -0.01182 -0.00770 0.00117 77 2S 0.00511 -0.01069 0.03389 0.02067 -0.00305 78 2PX 0.05653 -0.00494 0.02945 0.02396 -0.00905 79 2PY -0.10464 0.04099 -0.09767 -0.06080 0.00443 80 2PZ -0.07367 0.02436 -0.06351 -0.03144 0.00055 81 3S -0.02980 -0.00841 0.02731 0.02270 -0.00209 82 3PX 0.01273 -0.00588 0.00560 0.00877 -0.00385 83 3PY -0.02750 0.02279 -0.03931 -0.02948 0.00172 84 3PZ -0.02272 0.01309 -0.02694 -0.01435 0.00023 85 4XX -0.00369 0.00321 -0.00144 -0.00058 0.00073 86 4YY 0.00833 -0.00306 -0.00073 0.00388 -0.00012 87 4ZZ -0.00234 0.00032 -0.00041 -0.00484 -0.00046 88 4XY -0.00449 -0.00240 -0.00311 -0.00193 -0.00024 89 4XZ -0.00301 -0.00101 -0.00159 -0.00004 0.00020 90 4YZ 0.00827 -0.00208 0.00410 -0.00076 -0.00034 91 7 H 1S -0.03696 0.00771 -0.01703 -0.01763 -0.00233 92 2S -0.03377 0.00575 -0.01916 -0.03389 -0.00269 93 8 H 1S -0.03502 0.01021 -0.00893 -0.00719 0.00588 94 2S -0.03025 0.01914 -0.01783 -0.00792 0.00652 95 9 H 1S 0.10130 -0.00433 0.01852 -0.11931 -0.00869 96 2S 0.02425 -0.00169 0.01812 -0.10319 -0.00728 97 10 H 1S 0.08918 -0.06971 -0.09274 0.02896 -0.00022 98 2S 0.01793 -0.05901 -0.07801 0.02709 0.00075 99 11 H 1S -0.03800 -0.01638 0.00087 0.00231 0.00279 100 2S -0.03449 -0.02509 0.00178 0.00323 -0.00005 101 12 H 1S -0.01794 -0.01041 0.01926 -0.00901 -0.00186 102 2S -0.00705 -0.01138 0.02586 -0.02089 -0.00460 103 13 Cl 1S -0.00029 0.00117 0.00039 -0.00023 -0.00003 104 2S 0.00029 -0.00493 -0.00141 0.00062 0.00013 105 2PX 0.01730 0.02013 0.00050 0.00212 -0.00076 106 2PY 0.02023 0.01148 0.00262 0.00269 -0.00014 107 2PZ -0.01377 -0.00571 -0.00974 -0.00589 -0.00005 108 3S 0.01112 0.01692 -0.00032 0.00206 0.00001 109 3PX -0.05793 -0.05485 0.00659 -0.01320 0.00164 110 3PY -0.06161 -0.03393 -0.00115 -0.00998 0.00047 111 3PZ 0.04104 0.01715 0.02613 0.01458 0.00006 112 4S -0.00217 0.00396 0.00467 0.00075 0.00038 113 4PX -0.02602 -0.03001 -0.00008 -0.00687 0.00035 114 4PY -0.03552 -0.02034 -0.00255 -0.00548 0.00065 115 4PZ 0.02755 0.01126 0.02012 0.01083 -0.00009 116 5XX 0.00275 0.00097 -0.00099 0.00048 -0.00017 117 5YY -0.00138 -0.00033 0.00048 -0.00025 0.00004 118 5ZZ -0.00038 0.00045 0.00023 -0.00012 0.00010 119 5XY -0.00146 -0.00239 -0.00011 -0.00052 0.00015 120 5XZ 0.00267 0.00083 0.00329 0.00218 -0.00002 121 5YZ -0.00054 -0.00010 -0.00074 -0.00017 0.00005 122 14 O 1S 0.00027 -0.00064 0.00201 -0.00121 0.00004 123 2S -0.00232 0.00035 -0.00560 0.00187 -0.00008 124 2PX 0.00582 0.00268 0.00439 -0.00183 0.00016 125 2PY -0.01075 0.00214 0.00908 -0.00814 -0.00077 126 2PZ 0.01344 0.01147 0.02504 0.01822 -0.00033 127 3S 0.00012 0.00431 -0.00527 0.00654 -0.00010 128 3PX 0.00484 0.00415 0.00154 -0.00161 0.00008 129 3PY -0.00704 0.00016 0.00642 -0.00614 -0.00075 130 3PZ 0.01332 0.00988 0.02260 0.01477 -0.00035 131 4XX 0.00008 0.00014 -0.00002 -0.00048 0.00007 132 4YY 0.00008 -0.00044 -0.00039 0.00021 -0.00004 133 4ZZ -0.00058 -0.00029 -0.00016 -0.00063 -0.00002 134 4XY -0.00058 0.00004 -0.00014 -0.00006 0.00001 135 4XZ 0.00042 0.00042 0.00085 0.00056 -0.00002 136 4YZ 0.00030 -0.00022 0.00003 -0.00026 -0.00001 137 15 H 1S 0.00111 -0.00036 0.00010 -0.00044 0.00039 138 2S -0.00482 -0.00357 0.00190 -0.00201 0.00053 139 16 H 1S -0.02226 0.00234 -0.01283 0.00639 0.00013 140 2S -0.02496 0.00001 -0.01549 -0.00586 -0.00037 141 17 H 1S 0.04181 -0.01136 0.02668 0.00947 0.00007 142 2S 0.04773 -0.00775 0.04328 0.00974 -0.00070 71 72 73 74 75 71 4YY 0.00121 72 4ZZ -0.00065 0.00205 73 4XY 0.00035 -0.00017 0.00134 74 4XZ -0.00033 0.00021 -0.00014 0.00045 75 4YZ 0.00013 -0.00011 -0.00039 -0.00017 0.00056 76 6 C 1S -0.00389 0.00047 0.00289 0.00159 -0.00396 77 2S 0.00688 -0.00166 -0.00536 -0.00296 0.00725 78 2PX 0.00535 -0.00004 0.00633 0.00139 0.00407 79 2PY 0.00181 -0.00014 0.00574 0.00455 -0.00761 80 2PZ -0.00761 0.01105 0.00409 -0.00074 0.00161 81 3S 0.00687 -0.00255 -0.00633 -0.00343 0.00828 82 3PX 0.00244 -0.00006 0.00276 0.00054 0.00210 83 3PY 0.00001 0.00058 0.00277 0.00258 -0.00367 84 3PZ -0.00358 0.00493 0.00228 -0.00043 0.00051 85 4XX -0.00014 -0.00046 -0.00045 0.00015 -0.00028 86 4YY 0.00044 -0.00062 0.00058 -0.00004 -0.00020 87 4ZZ -0.00062 0.00131 0.00009 -0.00005 0.00018 88 4XY 0.00040 0.00009 0.00055 -0.00001 -0.00019 89 4XZ -0.00002 -0.00001 -0.00005 -0.00009 -0.00004 90 4YZ -0.00013 0.00020 -0.00013 -0.00007 0.00007 91 7 H 1S -0.00304 0.00833 0.00037 -0.00165 0.00420 92 2S -0.00485 0.01003 0.00121 -0.00039 0.00175 93 8 H 1S -0.00017 -0.00283 -0.00631 -0.00086 -0.00095 94 2S -0.00203 -0.00287 -0.00469 0.00033 -0.00222 95 9 H 1S -0.00815 0.01720 0.00026 0.00210 -0.00361 96 2S -0.00739 0.01644 -0.00070 0.00232 -0.00257 97 10 H 1S 0.00732 -0.00687 0.01372 -0.00373 -0.00520 98 2S 0.00731 -0.00667 0.01197 -0.00311 -0.00411 99 11 H 1S 0.00277 -0.00263 -0.00543 -0.00432 0.00221 100 2S 0.00343 -0.00166 -0.00391 -0.00477 0.00292 101 12 H 1S -0.00073 0.00499 -0.00308 0.00584 -0.00266 102 2S -0.00108 0.00722 -0.00174 0.00437 -0.00234 103 13 Cl 1S -0.00007 -0.00004 -0.00006 0.00004 -0.00001 104 2S 0.00024 0.00014 0.00024 -0.00017 0.00004 105 2PX -0.00035 -0.00019 -0.00138 0.00030 -0.00013 106 2PY -0.00036 0.00012 -0.00032 0.00011 0.00004 107 2PZ -0.00018 0.00060 -0.00012 0.00033 -0.00013 108 3S -0.00078 -0.00050 -0.00081 0.00064 -0.00018 109 3PX 0.00074 0.00026 0.00405 -0.00101 0.00048 110 3PY 0.00087 0.00018 0.00104 -0.00050 0.00021 111 3PZ 0.00021 -0.00176 0.00032 -0.00078 0.00032 112 4S -0.00025 -0.00041 -0.00056 0.00037 0.00012 113 4PX 0.00058 0.00039 0.00251 -0.00079 0.00016 114 4PY 0.00055 -0.00012 0.00127 -0.00028 0.00006 115 4PZ 0.00018 -0.00105 0.00032 -0.00044 0.00003 116 5XX 0.00006 0.00001 0.00006 -0.00004 -0.00002 117 5YY -0.00002 0.00003 -0.00012 0.00001 0.00002 118 5ZZ -0.00007 -0.00002 0.00001 0.00005 -0.00002 119 5XY 0.00006 -0.00003 0.00038 -0.00008 0.00003 120 5XZ 0.00010 -0.00015 0.00011 -0.00007 -0.00006 121 5YZ 0.00001 -0.00004 -0.00003 -0.00005 0.00004 122 14 O 1S -0.00019 0.00017 -0.00029 -0.00009 -0.00001 123 2S 0.00052 -0.00007 0.00076 0.00021 -0.00004 124 2PX -0.00078 0.00007 -0.00059 -0.00030 -0.00015 125 2PY -0.00062 -0.00016 -0.00116 -0.00037 -0.00039 126 2PZ 0.00009 0.00001 0.00078 0.00011 -0.00066 127 3S 0.00137 -0.00162 0.00184 0.00048 0.00029 128 3PX -0.00064 0.00029 -0.00063 -0.00008 -0.00025 129 3PY -0.00048 0.00038 -0.00107 -0.00033 -0.00031 130 3PZ 0.00004 0.00006 0.00076 0.00015 -0.00065 131 4XX -0.00015 0.00008 -0.00005 -0.00004 -0.00004 132 4YY 0.00006 0.00009 -0.00002 0.00001 -0.00000 133 4ZZ -0.00003 0.00008 -0.00000 -0.00001 -0.00002 134 4XY 0.00002 -0.00002 0.00000 -0.00001 -0.00001 135 4XZ 0.00000 0.00001 0.00004 0.00000 -0.00003 136 4YZ 0.00001 -0.00001 0.00002 0.00000 -0.00000 137 15 H 1S -0.00045 0.00010 -0.00007 -0.00014 -0.00000 138 2S -0.00058 0.00012 -0.00027 -0.00028 0.00004 139 16 H 1S -0.00066 0.00106 0.00027 -0.00050 -0.00017 140 2S -0.00188 0.00300 -0.00009 -0.00053 0.00036 141 17 H 1S -0.00216 0.00056 -0.00143 -0.00020 0.00050 142 2S -0.00247 0.00106 -0.00221 -0.00018 0.00081 76 77 78 79 80 76 6 C 1S 2.05092 77 2S -0.05320 0.30426 78 2PX 0.00319 -0.00353 0.40110 79 2PY 0.00150 -0.00292 -0.00825 0.37965 80 2PZ -0.00260 0.00001 0.00882 -0.00067 0.40165 81 3S -0.18411 0.27807 0.00980 -0.01110 0.00717 82 3PX -0.00176 -0.00432 0.17829 -0.00519 0.00751 83 3PY 0.00110 -0.00188 -0.00302 0.16632 -0.00011 84 3PZ -0.00057 0.00246 0.00051 0.00110 0.18154 85 4XX -0.01773 -0.00060 -0.01929 0.00732 -0.00953 86 4YY -0.01453 -0.00724 0.01051 -0.00113 -0.01000 87 4ZZ -0.01752 -0.00121 0.00395 -0.00537 0.02383 88 4XY 0.00067 -0.00147 0.00892 0.01119 0.00087 89 4XZ -0.00063 0.00159 -0.00867 0.00077 0.00324 90 4YZ 0.00057 -0.00114 0.00067 -0.00954 -0.00586 91 7 H 1S -0.05285 0.10051 0.02405 -0.03329 0.26393 92 2S -0.00591 0.01985 0.02290 -0.02807 0.23164 93 8 H 1S -0.05358 0.10389 -0.25687 0.04661 -0.06287 94 2S -0.00851 0.02476 -0.22280 0.04073 -0.05640 95 9 H 1S 0.00806 -0.01981 -0.00458 0.01602 0.03107 96 2S 0.01036 -0.02185 -0.01003 0.02624 0.07228 97 10 H 1S 0.00841 -0.01878 0.00493 0.03247 0.00493 98 2S 0.00954 -0.01892 0.00953 0.06565 0.00697 99 11 H 1S -0.00784 0.01572 0.01458 -0.03101 -0.00990 100 2S -0.00919 0.01909 0.03012 -0.04866 -0.00690 101 12 H 1S 0.00239 -0.00222 -0.00386 0.01087 -0.00389 102 2S 0.00074 0.00007 0.00047 0.00882 0.01371 103 13 Cl 1S -0.00002 -0.00003 -0.00017 0.00048 -0.00011 104 2S 0.00012 0.00002 0.00057 -0.00188 0.00071 105 2PX -0.00125 0.00232 0.00116 0.00154 -0.00211 106 2PY 0.00086 -0.00191 -0.00273 -0.00160 0.00112 107 2PZ 0.00057 -0.00320 -0.00161 -0.00088 -0.00043 108 3S -0.00010 -0.00057 -0.00256 0.00554 -0.00037 109 3PX 0.00305 -0.00631 -0.00292 -0.00349 0.00529 110 3PY -0.00229 0.00494 0.00720 0.00390 -0.00317 111 3PZ -0.00153 0.00868 0.00467 0.00236 0.00100 112 4S 0.00008 0.00084 0.00040 -0.00109 -0.00569 113 4PX 0.00135 -0.00343 0.00059 -0.00077 0.00665 114 4PY -0.00098 0.00231 0.00406 0.00703 -0.00119 115 4PZ -0.00096 0.00629 0.00347 0.00262 0.00059 116 5XX -0.00015 0.00032 0.00139 0.00056 0.00006 117 5YY 0.00006 -0.00015 -0.00060 -0.00100 0.00006 118 5ZZ 0.00013 -0.00037 -0.00079 0.00050 0.00036 119 5XY 0.00006 -0.00006 -0.00010 0.00058 0.00018 120 5XZ -0.00026 0.00141 0.00130 0.00082 0.00020 121 5YZ -0.00002 -0.00015 -0.00013 -0.00045 -0.00014 122 14 O 1S 0.00177 -0.00308 -0.00738 -0.00770 0.00246 123 2S -0.00451 0.00746 0.01592 0.01870 -0.00337 124 2PX 0.00710 -0.01393 -0.02223 -0.02482 0.00845 125 2PY 0.00173 -0.01139 -0.01450 -0.01286 0.00253 126 2PZ 0.00229 0.00451 -0.00217 -0.00114 0.00838 127 3S -0.00662 0.01583 0.04835 0.03997 -0.02052 128 3PX 0.00384 -0.00908 -0.01809 -0.01307 0.00741 129 3PY 0.00078 -0.00768 -0.01287 -0.01239 0.00616 130 3PZ 0.00164 0.00402 -0.00176 0.00052 0.00767 131 4XX 0.00072 -0.00208 -0.00417 -0.00330 0.00194 132 4YY -0.00034 0.00071 0.00049 0.00074 0.00028 133 4ZZ -0.00025 -0.00027 -0.00061 0.00007 0.00103 134 4XY -0.00000 0.00005 -0.00033 0.00019 -0.00024 135 4XZ 0.00005 0.00021 0.00001 0.00002 0.00072 136 4YZ -0.00013 0.00013 0.00033 0.00033 -0.00004 137 15 H 1S 0.00360 -0.00655 -0.01282 -0.01315 0.00462 138 2S 0.00383 -0.00759 -0.02077 -0.01843 0.00388 139 16 H 1S 0.00714 -0.01996 -0.00346 -0.02278 0.02579 140 2S 0.00843 -0.02111 -0.00816 -0.04005 0.05846 141 17 H 1S 0.00802 -0.01720 -0.00803 -0.03030 -0.00826 142 2S 0.00836 -0.01496 -0.01293 -0.05659 -0.01305 81 82 83 84 85 81 3S 0.29015 82 3PX 0.01476 0.08884 83 3PY -0.00878 -0.00430 0.07716 84 3PZ -0.00094 -0.00189 0.00173 0.08485 85 4XX -0.00010 -0.00886 0.00311 -0.00408 0.00178 86 4YY -0.00670 0.00447 -0.00045 -0.00449 -0.00036 87 4ZZ 0.00033 0.00182 -0.00213 0.01077 -0.00084 88 4XY -0.00164 0.00379 0.00429 0.00034 -0.00029 89 4XZ 0.00145 -0.00367 0.00026 0.00138 0.00031 90 4YZ -0.00166 0.00000 -0.00365 -0.00258 -0.00008 91 7 H 1S 0.10002 0.01267 -0.01456 0.11977 -0.00810 92 2S 0.02290 0.01372 -0.01214 0.10368 -0.00791 93 8 H 1S 0.08881 -0.11532 0.01985 -0.02545 0.01542 94 2S 0.01902 -0.09668 0.01666 -0.02436 0.01430 95 9 H 1S -0.03855 -0.00595 0.01822 0.01789 -0.00242 96 2S -0.03656 -0.00888 0.01914 0.03474 -0.00270 97 10 H 1S -0.03448 0.00168 0.01398 0.00665 -0.00228 98 2S -0.03043 0.00175 0.02652 0.00732 -0.00136 99 11 H 1S 0.04424 0.01143 -0.02827 -0.01064 -0.00206 100 2S 0.05127 0.02460 -0.03680 -0.01061 -0.00332 101 12 H 1S -0.02623 -0.00951 0.01098 -0.00471 0.00000 102 2S -0.02998 -0.01252 0.01165 0.00771 -0.00115 103 13 Cl 1S 0.00037 -0.00004 0.00032 0.00007 0.00008 104 2S -0.00124 0.00024 -0.00128 -0.00012 -0.00035 105 2PX 0.00605 -0.00143 0.00215 -0.00116 0.00064 106 2PY -0.00483 -0.00072 -0.00012 0.00178 0.00002 107 2PZ 0.00721 0.00893 -0.00356 -0.00570 0.00018 108 3S 0.00039 -0.00196 0.00497 0.00004 0.00116 109 3PX -0.00899 0.00638 -0.00655 0.00493 -0.00229 110 3PY 0.01314 0.00229 0.00039 -0.00255 -0.00015 111 3PZ -0.01933 -0.02440 0.00931 0.01636 -0.00043 112 4S -0.00295 -0.00200 -0.00093 -0.00167 0.00086 113 4PX -0.00206 0.00531 -0.00205 0.00344 -0.00184 114 4PY 0.00491 0.00005 0.00263 -0.00084 0.00014 115 4PZ -0.01707 -0.01911 0.00765 0.01175 -0.00034 116 5XX 0.00141 0.00076 0.00072 -0.00031 -0.00010 117 5YY -0.00052 -0.00035 -0.00081 0.00008 0.00004 118 5ZZ -0.00053 -0.00036 0.00030 0.00040 0.00009 119 5XY -0.00024 -0.00021 0.00036 0.00019 0.00005 120 5XZ -0.00300 -0.00307 0.00154 0.00171 -0.00011 121 5YZ 0.00096 0.00068 -0.00054 -0.00038 0.00001 122 14 O 1S -0.01518 -0.00586 -0.00798 0.00398 0.00061 123 2S 0.03185 0.01087 0.01837 -0.00852 -0.00136 124 2PX -0.04988 -0.01953 -0.02543 0.01263 0.00263 125 2PY 0.01972 0.01551 -0.00724 0.00679 0.00070 126 2PZ -0.05764 -0.03891 0.00260 0.01654 -0.00026 127 3S 0.05534 0.03363 0.03162 -0.01708 -0.00280 128 3PX -0.03048 -0.01423 -0.01386 0.00828 0.00173 129 3PY 0.01380 0.00831 -0.00575 0.00587 0.00012 130 3PZ -0.04747 -0.03321 0.00424 0.01522 -0.00026 131 4XX -0.00333 -0.00256 -0.00208 0.00124 0.00039 132 4YY -0.00135 -0.00104 0.00029 -0.00017 -0.00014 133 4ZZ -0.00002 0.00010 -0.00012 0.00058 -0.00001 134 4XY 0.00204 0.00033 0.00066 -0.00039 0.00006 135 4XZ -0.00147 -0.00117 0.00027 0.00086 -0.00005 136 4YZ 0.00140 0.00064 0.00048 0.00000 -0.00002 137 15 H 1S -0.02369 -0.01307 -0.01147 0.00442 0.00160 138 2S -0.01739 -0.01305 -0.01277 0.00395 0.00189 139 16 H 1S -0.01983 0.00485 -0.01983 0.01173 -0.00408 140 2S -0.00566 0.01075 -0.02444 0.02254 -0.00459 141 17 H 1S -0.03739 -0.00897 -0.01408 -0.00255 -0.00189 142 2S -0.03411 -0.01467 -0.01967 -0.00212 -0.00207 86 87 88 89 90 86 4YY 0.00145 87 4ZZ -0.00053 0.00207 88 4XY 0.00030 -0.00002 0.00085 89 4XZ -0.00025 0.00001 -0.00012 0.00031 90 4YZ 0.00025 -0.00019 -0.00026 -0.00003 0.00067 91 7 H 1S -0.00871 0.01721 -0.00042 0.00187 -0.00356 92 2S -0.00677 0.01647 0.00005 0.00096 -0.00297 93 8 H 1S -0.00806 -0.00715 -0.00538 0.00554 -0.00107 94 2S -0.00608 -0.00696 -0.00471 0.00439 -0.00073 95 9 H 1S -0.00295 0.00832 0.00048 -0.00125 0.00440 96 2S -0.00484 0.01008 0.00122 -0.00043 0.00178 97 10 H 1S 0.00807 -0.00290 0.00398 0.00121 -0.00044 98 2S 0.00593 -0.00285 0.00526 0.00117 -0.00222 99 11 H 1S 0.00004 0.00045 0.00132 -0.00011 0.00048 100 2S 0.00027 0.00088 0.00123 -0.00030 0.00076 101 12 H 1S -0.00050 0.00118 0.00048 0.00051 0.00027 102 2S -0.00104 0.00317 0.00092 0.00033 0.00066 103 13 Cl 1S -0.00003 -0.00005 -0.00003 -0.00003 -0.00002 104 2S 0.00015 0.00022 0.00013 0.00014 0.00008 105 2PX -0.00033 -0.00039 -0.00016 -0.00035 -0.00012 106 2PY 0.00001 -0.00012 -0.00036 0.00005 -0.00013 107 2PZ -0.00025 -0.00010 -0.00011 0.00015 -0.00013 108 3S -0.00058 -0.00054 -0.00045 -0.00026 -0.00025 109 3PX 0.00114 0.00084 0.00066 0.00092 0.00022 110 3PY -0.00001 0.00018 0.00074 -0.00005 0.00013 111 3PZ 0.00081 0.00025 0.00033 -0.00021 0.00040 112 4S -0.00045 -0.00051 -0.00020 -0.00018 0.00012 113 4PX 0.00094 0.00078 0.00057 0.00053 0.00001 114 4PY -0.00006 0.00002 0.00068 -0.00001 -0.00007 115 4PZ 0.00066 0.00025 0.00027 -0.00016 0.00033 116 5XX 0.00007 0.00001 0.00008 -0.00003 -0.00003 117 5YY -0.00004 0.00002 -0.00005 0.00001 0.00003 118 5ZZ -0.00005 -0.00002 -0.00003 0.00000 -0.00001 119 5XY -0.00005 -0.00000 0.00020 0.00002 0.00000 120 5XZ 0.00018 0.00002 0.00008 -0.00003 0.00008 121 5YZ -0.00003 -0.00002 -0.00002 0.00000 -0.00002 122 14 O 1S -0.00025 0.00017 -0.00011 0.00013 0.00025 123 2S 0.00064 0.00006 0.00023 -0.00023 -0.00067 124 2PX -0.00139 -0.00024 0.00038 0.00011 0.00072 125 2PY -0.00122 -0.00096 0.00071 -0.00014 0.00023 126 2PZ 0.00011 0.00230 -0.00009 -0.00019 -0.00082 127 3S 0.00181 -0.00137 0.00071 -0.00091 -0.00120 128 3PX -0.00095 0.00006 0.00012 0.00015 0.00030 129 3PY -0.00085 -0.00007 0.00030 0.00004 0.00020 130 3PZ 0.00012 0.00191 0.00001 -0.00021 -0.00062 131 4XX -0.00025 0.00004 0.00004 0.00004 0.00008 132 4YY 0.00010 0.00014 -0.00008 0.00003 -0.00002 133 4ZZ -0.00006 0.00008 0.00003 0.00001 -0.00002 134 4XY -0.00006 -0.00003 0.00001 -0.00000 -0.00001 135 4XZ -0.00001 0.00012 -0.00001 -0.00002 -0.00006 136 4YZ 0.00003 -0.00006 0.00003 -0.00001 0.00004 137 15 H 1S -0.00077 -0.00004 0.00011 0.00011 0.00041 138 2S -0.00102 -0.00014 -0.00010 0.00029 0.00063 139 16 H 1S 0.00111 0.00533 -0.00057 -0.00221 -0.00581 140 2S -0.00134 0.00731 -0.00197 -0.00122 -0.00431 141 17 H 1S 0.00749 -0.00276 0.00039 0.00164 0.00425 142 2S 0.00535 -0.00162 -0.00169 0.00148 0.00507 91 92 93 94 95 91 7 H 1S 0.21385 92 2S 0.16859 0.15278 93 8 H 1S -0.02358 -0.04693 0.21475 94 2S -0.04505 -0.04866 0.16730 0.14732 95 9 H 1S 0.02861 0.05281 -0.01308 -0.01359 0.21387 96 2S 0.05292 0.07306 -0.01525 -0.01659 0.16879 97 10 H 1S -0.01309 -0.01498 -0.01416 -0.01299 -0.02368 98 2S -0.01340 -0.01575 -0.01307 -0.01328 -0.04494 99 11 H 1S 0.00317 -0.00221 -0.00951 -0.01685 -0.01916 100 2S 0.00874 0.00327 -0.02035 -0.02425 -0.01837 101 12 H 1S -0.00036 0.01131 0.00077 -0.00327 0.02615 102 2S 0.01381 0.02298 -0.00598 -0.01312 0.04768 103 13 Cl 1S -0.00022 -0.00035 0.00047 0.00067 -0.00014 104 2S 0.00102 0.00155 -0.00195 -0.00275 0.00062 105 2PX -0.00165 -0.00324 0.00340 0.00453 -0.00054 106 2PY -0.00024 0.00005 0.00099 0.00262 0.00010 107 2PZ -0.00049 0.00388 0.00125 0.00641 0.00282 108 3S -0.00182 -0.00299 0.00528 0.00812 -0.00137 109 3PX 0.00395 0.00700 -0.00911 -0.01292 0.00094 110 3PY 0.00036 -0.00110 -0.00273 -0.00621 -0.00053 111 3PZ 0.00129 -0.01104 -0.00342 -0.01724 -0.00824 112 4S -0.00380 -0.00426 0.00253 0.00371 -0.00229 113 4PX 0.00484 0.00661 -0.00758 -0.01005 0.00224 114 4PY -0.00019 -0.00100 -0.00113 -0.00310 -0.00148 115 4PZ 0.00088 -0.00748 -0.00263 -0.01307 -0.00482 116 5XX 0.00013 0.00006 -0.00072 -0.00069 0.00015 117 5YY 0.00007 0.00014 0.00024 0.00027 0.00004 118 5ZZ -0.00001 -0.00009 0.00050 0.00059 -0.00009 119 5XY 0.00003 0.00002 -0.00002 -0.00013 -0.00001 120 5XZ 0.00022 -0.00118 -0.00076 -0.00254 -0.00115 121 5YZ -0.00007 0.00008 0.00010 0.00042 -0.00027 122 14 O 1S 0.00031 0.00055 0.00310 0.00498 0.00064 123 2S 0.00095 0.00099 -0.00681 -0.01198 0.00005 124 2PX -0.00062 0.00023 0.00962 0.02033 0.00081 125 2PY -0.00070 -0.00482 0.00578 0.01415 0.00074 126 2PZ 0.00986 0.01132 -0.00342 -0.01781 -0.00065 127 3S -0.00774 -0.01028 -0.02011 -0.02510 -0.00974 128 3PX 0.00085 0.00189 0.00829 0.01404 0.00218 129 3PY 0.00317 0.00090 0.00388 0.00790 0.00347 130 3PZ 0.00837 0.00829 -0.00287 -0.01554 0.00014 131 4XX 0.00046 0.00062 0.00188 0.00283 0.00060 132 4YY 0.00046 0.00080 -0.00043 -0.00124 0.00042 133 4ZZ 0.00067 0.00072 0.00012 0.00021 0.00064 134 4XY -0.00013 -0.00026 0.00038 0.00021 -0.00013 135 4XZ 0.00068 0.00059 -0.00025 -0.00081 -0.00004 136 4YZ -0.00016 -0.00060 -0.00008 -0.00002 -0.00006 137 15 H 1S -0.00020 0.00082 0.00625 0.01072 0.00063 138 2S -0.00079 -0.00037 0.01055 0.01446 0.00047 139 16 H 1S 0.02650 0.04661 -0.01893 -0.01706 -0.00103 140 2S 0.04756 0.06416 -0.02115 -0.01634 0.01311 141 17 H 1S -0.01870 -0.02059 -0.00750 -0.00650 0.00365 142 2S -0.01680 -0.01928 -0.00631 -0.00914 0.00945 96 97 98 99 100 96 2S 0.15358 97 10 H 1S -0.04672 0.21464 98 2S -0.04787 0.16721 0.14728 99 11 H 1S -0.02209 -0.00757 -0.00772 0.21384 100 2S -0.02192 -0.00480 -0.00775 0.16398 0.14580 101 12 H 1S 0.04770 -0.01907 -0.01671 -0.02387 -0.05021 102 2S 0.06625 -0.02086 -0.01555 -0.05050 -0.05949 103 13 Cl 1S -0.00039 -0.00058 -0.00044 -0.00110 -0.00110 104 2S 0.00161 0.00254 0.00197 0.00442 0.00368 105 2PX -0.00269 -0.00724 -0.01084 -0.00998 -0.00983 106 2PY -0.00057 -0.00150 -0.00498 -0.00364 0.00382 107 2PZ 0.00263 -0.00142 -0.00613 -0.00235 0.01015 108 3S -0.00327 -0.00732 -0.00761 -0.01327 -0.00777 109 3PX 0.00439 0.02114 0.03435 0.02724 0.02724 110 3PY 0.00120 0.00525 0.01360 0.01326 -0.01167 111 3PZ -0.00786 0.00387 0.01660 0.00704 -0.03018 112 4S -0.00243 -0.00694 -0.00449 0.00294 0.00349 113 4PX 0.00375 0.01633 0.02130 0.00987 0.01025 114 4PY -0.00026 0.00682 0.01277 0.00466 -0.01032 115 4PZ -0.00251 0.00270 0.01239 -0.00055 -0.02478 116 5XX -0.00011 0.00107 0.00037 -0.00243 -0.00258 117 5YY 0.00016 -0.00092 -0.00082 0.00197 0.00167 118 5ZZ 0.00001 -0.00035 -0.00005 -0.00053 -0.00046 119 5XY 0.00015 0.00206 0.00296 0.00020 -0.00057 120 5XZ 0.00016 0.00079 0.00243 -0.00156 -0.00371 121 5YZ -0.00065 -0.00001 -0.00032 0.00162 0.00188 122 14 O 1S 0.00050 -0.00113 -0.00185 0.00126 0.00081 123 2S 0.00084 0.00335 0.00477 -0.00239 -0.00175 124 2PX 0.00074 -0.00204 -0.00301 0.00070 0.00207 125 2PY 0.00010 -0.00242 0.00134 0.01181 0.01677 126 2PZ 0.01666 0.00327 0.01802 -0.02225 -0.04336 127 3S -0.01149 0.00592 0.01102 -0.01142 -0.00515 128 3PX 0.00271 -0.00238 -0.00367 -0.00001 0.00089 129 3PY 0.00398 -0.00207 -0.00049 0.01192 0.01413 130 3PZ 0.01465 0.00291 0.01601 -0.02152 -0.04012 131 4XX 0.00071 -0.00009 -0.00028 0.00006 -0.00027 132 4YY 0.00065 -0.00007 -0.00039 0.00026 0.00012 133 4ZZ 0.00072 0.00018 0.00020 0.00054 0.00035 134 4XY -0.00012 0.00007 0.00017 0.00013 0.00018 135 4XZ 0.00060 0.00017 0.00074 -0.00092 -0.00168 136 4YZ -0.00031 0.00006 -0.00001 -0.00026 -0.00009 137 15 H 1S 0.00062 -0.00084 -0.00166 -0.00141 -0.00261 138 2S 0.00035 -0.00166 -0.00193 0.00140 -0.00118 139 16 H 1S 0.01105 0.00128 -0.00158 0.00578 0.01122 140 2S 0.02199 -0.00556 -0.01165 0.01075 0.02085 141 17 H 1S -0.00206 -0.01025 -0.01860 -0.00346 -0.00483 142 2S 0.00493 -0.02125 -0.02518 -0.00700 -0.01102 101 102 103 104 105 101 12 H 1S 0.21381 102 2S 0.16648 0.15134 103 13 Cl 1S -0.00022 -0.00033 2.16070 104 2S 0.00092 0.00082 -0.61778 2.38856 105 2PX -0.00270 -0.00113 -0.00461 0.02277 2.07839 106 2PY -0.00129 0.00246 0.00105 -0.00432 0.00774 107 2PZ 0.00288 -0.00698 -0.00015 0.00072 -0.00136 108 3S -0.00262 0.00001 0.04853 -0.44781 -0.04308 109 3PX 0.00649 0.00075 0.01187 -0.05850 -0.23293 110 3PY 0.00558 -0.00636 -0.00277 0.01190 -0.02035 111 3PZ -0.00858 0.02024 0.00040 -0.00189 0.00353 112 4S 0.00553 0.00485 0.06824 -0.28820 -0.08869 113 4PX -0.00176 -0.00394 0.00525 -0.02671 -0.11019 114 4PY 0.00072 -0.00649 -0.00095 0.00439 -0.02102 115 4PZ 0.00093 0.02106 0.00016 -0.00081 0.00419 116 5XX -0.00194 -0.00186 0.02421 -0.03233 0.02299 117 5YY 0.00115 0.00084 0.02276 -0.02603 -0.00626 118 5ZZ 0.00059 0.00074 0.02227 -0.02383 -0.00613 119 5XY -0.00085 -0.00141 -0.00035 0.00151 -0.00478 120 5XZ 0.00238 0.00484 0.00007 -0.00028 0.00085 121 5YZ -0.00207 -0.00237 -0.00005 0.00022 -0.00012 122 14 O 1S 0.00118 0.00081 0.00004 -0.00032 0.00114 123 2S -0.00132 -0.00052 -0.00075 0.00301 -0.00582 124 2PX 0.00169 0.00313 -0.00188 0.00639 0.00919 125 2PY 0.00973 0.01626 0.00238 -0.00761 0.01228 126 2PZ 0.02725 0.05139 -0.00010 0.00009 -0.00025 127 3S -0.01539 -0.01281 0.00268 -0.00888 0.00674 128 3PX 0.00382 0.00521 -0.00118 0.00448 0.00562 129 3PY 0.01111 0.01573 0.00092 -0.00221 0.00459 130 3PZ 0.02615 0.04695 -0.00003 -0.00015 0.00037 131 4XX 0.00050 0.00049 -0.00027 0.00099 0.00038 132 4YY 0.00057 0.00043 -0.00046 0.00148 -0.00183 133 4ZZ 0.00063 0.00053 -0.00020 0.00069 -0.00102 134 4XY 0.00000 0.00014 0.00014 -0.00040 0.00021 135 4XZ 0.00119 0.00200 -0.00000 -0.00001 -0.00002 136 4YZ 0.00040 0.00009 0.00001 -0.00002 0.00002 137 15 H 1S -0.00112 -0.00229 -0.00058 0.00099 0.00225 138 2S -0.00018 -0.00217 -0.00060 0.00081 0.00170 139 16 H 1S -0.00957 -0.01128 -0.00041 0.00177 -0.00398 140 2S -0.01299 -0.01619 -0.00048 0.00200 -0.00770 141 17 H 1S 0.00566 0.00903 -0.00058 0.00245 -0.00541 142 2S 0.01460 0.02383 -0.00047 0.00198 -0.00883 106 107 108 109 110 106 2PY 2.12455 107 2PZ 0.00048 2.12605 108 3S 0.01193 -0.00150 1.21798 109 3PX -0.02048 0.00370 0.10833 0.74563 110 3PY -0.35324 -0.00128 -0.02898 0.05245 1.05312 111 3PZ -0.00129 -0.35698 0.00363 -0.00942 0.00316 112 4S 0.00599 -0.00404 0.52191 0.20186 -0.01825 113 4PX -0.01608 0.00464 0.05823 0.24991 0.04284 114 4PY -0.23633 -0.00153 -0.01586 0.05156 0.56216 115 4PZ -0.00080 -0.24553 0.00209 -0.01043 0.00220 116 5XX -0.00086 0.00022 -0.00236 -0.06649 0.00299 117 5YY -0.00205 -0.00014 -0.01786 0.01719 0.00641 118 5ZZ 0.00225 0.00013 -0.02126 0.01635 -0.00484 119 5XY 0.00614 -0.00014 -0.00351 0.01382 -0.01893 120 5XZ -0.00014 0.00582 0.00064 -0.00249 0.00048 121 5YZ 0.00036 -0.00133 -0.00043 0.00034 -0.00099 122 14 O 1S -0.00378 0.00020 0.00055 -0.00355 0.00984 123 2S 0.00980 -0.00068 -0.00342 0.01117 -0.02284 124 2PX 0.02549 -0.00188 -0.02346 -0.02349 -0.06808 125 2PY -0.01997 0.00109 0.03119 -0.03331 0.05596 126 2PZ 0.00095 -0.01120 -0.00197 0.00042 -0.00316 127 3S 0.01927 0.00029 0.00941 0.00915 -0.06347 128 3PX 0.02238 -0.00210 -0.01780 -0.02096 -0.06720 129 3PY -0.01148 -0.00023 0.01739 -0.02232 0.03552 130 3PZ 0.00006 -0.01619 -0.00096 -0.00047 -0.00038 131 4XX 0.00141 -0.00016 -0.00103 -0.00338 -0.00246 132 4YY 0.00069 -0.00011 -0.00290 0.00433 -0.00112 133 4ZZ -0.00057 0.00005 0.00010 0.00093 0.00205 134 4XY -0.00026 0.00001 0.00173 0.00015 0.00124 135 4XZ -0.00018 -0.00136 0.00006 -0.00002 0.00052 136 4YZ -0.00002 -0.00029 0.00014 -0.00014 0.00002 137 15 H 1S -0.00227 0.00042 -0.00899 -0.00722 0.00532 138 2S -0.02367 0.00253 0.00219 0.00264 0.07252 139 16 H 1S 0.00192 0.00747 -0.00487 0.01198 -0.00592 140 2S 0.00256 0.01572 -0.00493 0.02131 -0.00779 141 17 H 1S 0.00313 -0.00604 -0.00676 0.01554 -0.00921 142 2S 0.00311 -0.01449 -0.00520 0.02393 -0.00961 111 112 113 114 115 111 3PZ 1.05784 112 4S 0.01085 0.27048 113 4PX -0.01216 0.06859 0.09293 114 4PY 0.00429 -0.00298 0.02991 0.30448 115 4PZ 0.58829 0.00524 -0.00871 0.00269 0.33343 116 5XX -0.00069 -0.01618 -0.01943 -0.00057 -0.00001 117 5YY 0.00034 -0.00117 0.00451 0.00393 0.00000 118 5ZZ -0.00047 -0.00320 0.00412 -0.00205 -0.00021 119 5XY 0.00047 0.00205 0.00409 -0.00838 0.00020 120 5XZ -0.01594 -0.00024 -0.00079 0.00032 -0.00545 121 5YZ 0.00370 -0.00014 0.00012 -0.00053 0.00140 122 14 O 1S -0.00052 0.00090 -0.00240 0.00499 -0.00036 123 2S 0.00152 -0.00157 0.00632 -0.00992 0.00094 124 2PX 0.00492 0.02094 -0.02803 -0.02825 0.00265 125 2PY -0.00319 -0.02037 -0.00060 0.00894 0.00156 126 2PZ 0.02764 0.00783 -0.00461 0.00372 0.05159 127 3S 0.00015 -0.00900 0.01312 -0.03544 -0.00006 128 3PX 0.00630 0.00909 -0.01980 -0.03180 0.00372 129 3PY 0.00018 -0.01562 -0.00021 0.00441 0.00279 130 3PZ 0.04174 0.00635 -0.00408 0.00408 0.05301 131 4XX 0.00032 0.00131 -0.00281 -0.00060 0.00018 132 4YY 0.00021 0.00058 0.00129 0.00005 0.00002 133 4ZZ -0.00024 -0.00007 0.00034 0.00093 -0.00014 134 4XY -0.00008 -0.00116 0.00090 -0.00001 0.00003 135 4XZ 0.00377 0.00016 -0.00009 0.00038 0.00309 136 4YZ 0.00088 -0.00025 0.00007 -0.00015 -0.00018 137 15 H 1S -0.00112 0.01673 -0.01359 0.01091 -0.00157 138 2S -0.00754 0.01108 -0.00393 0.04240 -0.00484 139 16 H 1S -0.02042 -0.00635 0.01027 -0.00449 -0.01623 140 2S -0.04244 -0.00617 0.01460 -0.00635 -0.03273 141 17 H 1S 0.01656 -0.00497 0.01026 -0.00832 0.01308 142 2S 0.03907 -0.00331 0.01303 -0.00967 0.03115 116 117 118 119 120 116 5XX 0.00762 117 5YY -0.00138 0.00153 118 5ZZ -0.00131 0.00136 0.00160 119 5XY -0.00125 0.00012 0.00055 0.00158 120 5XZ 0.00019 -0.00011 0.00006 -0.00001 0.00273 121 5YZ -0.00001 0.00001 -0.00001 0.00004 -0.00055 122 14 O 1S -0.00005 0.00035 -0.00016 -0.00054 0.00004 123 2S -0.00064 -0.00059 0.00032 0.00151 -0.00011 124 2PX -0.00447 0.00428 -0.00267 -0.00010 0.00026 125 2PY 0.00712 -0.00383 0.00280 -0.00307 0.00076 126 2PZ -0.00097 0.00003 0.00033 0.00049 0.01352 127 3S 0.00256 -0.00280 0.00092 0.00208 -0.00036 128 3PX -0.00236 0.00229 -0.00123 0.00017 0.00011 129 3PY 0.00462 -0.00253 0.00199 -0.00226 0.00072 130 3PZ -0.00079 0.00000 0.00037 0.00045 0.01209 131 4XX -0.00023 0.00017 -0.00006 0.00030 0.00000 132 4YY -0.00057 0.00034 -0.00015 -0.00023 0.00002 133 4ZZ -0.00005 -0.00004 0.00011 0.00009 -0.00005 134 4XY 0.00028 -0.00026 0.00021 0.00003 0.00001 135 4XZ -0.00002 -0.00001 0.00002 0.00001 0.00048 136 4YZ 0.00002 -0.00002 0.00003 0.00003 0.00008 137 15 H 1S -0.00311 0.00277 -0.00202 0.00022 -0.00009 138 2S -0.00172 0.00168 -0.00097 -0.00050 -0.00004 139 16 H 1S 0.00026 0.00004 -0.00048 -0.00085 -0.00420 140 2S -0.00015 0.00016 -0.00039 -0.00101 -0.00660 141 17 H 1S -0.00047 0.00025 -0.00009 -0.00106 0.00314 142 2S -0.00109 0.00027 0.00047 -0.00148 0.00613 121 122 123 124 125 121 5YZ 0.00014 122 14 O 1S -0.00005 2.07429 123 2S 0.00010 -0.17648 0.50178 124 2PX -0.00052 0.01349 -0.02408 0.57387 125 2PY 0.00035 -0.03902 0.07993 -0.05694 0.65548 126 2PZ -0.00046 0.00064 0.00013 0.00841 0.00498 127 3S 0.00039 -0.23337 0.57350 -0.10159 0.20203 128 3PX -0.00026 0.00874 -0.02074 0.31102 -0.03881 129 3PY 0.00020 -0.03254 0.06688 -0.06257 0.42976 130 3PZ -0.00087 0.00078 -0.00028 0.01041 0.00457 131 4XX -0.00002 -0.02196 0.01228 0.02949 0.00408 132 4YY -0.00004 -0.01239 -0.00920 -0.00051 -0.03997 133 4ZZ 0.00002 -0.01192 -0.01003 -0.00341 0.00851 134 4XY 0.00003 -0.00110 0.00242 -0.03025 0.01068 135 4XZ -0.00007 0.00038 -0.00080 -0.00013 0.00026 136 4YZ -0.00013 0.00004 -0.00014 -0.00019 0.00024 137 15 H 1S -0.00035 -0.03305 0.07689 0.30268 -0.09448 138 2S -0.00021 0.01356 -0.03421 0.13502 -0.02880 139 16 H 1S 0.00096 0.00137 -0.00177 0.00571 0.00064 140 2S 0.00141 -0.00288 0.00796 -0.00891 0.00559 141 17 H 1S -0.00072 0.00511 -0.01217 0.01621 0.00667 142 2S -0.00125 -0.00274 0.00379 0.00013 0.03987 126 127 128 129 130 126 2PZ 0.80035 127 3S -0.01137 0.69851 128 3PX 0.01250 -0.06558 0.17030 129 3PY 0.00864 0.14905 -0.03865 0.28418 130 3PZ 0.58851 -0.00976 0.01147 0.00702 0.43628 131 4XX 0.00018 0.00942 0.01592 0.00180 0.00041 132 4YY -0.00004 -0.01652 0.00032 -0.02593 -0.00006 133 4ZZ 0.00099 -0.00937 -0.00179 0.00542 0.00068 134 4XY -0.00020 0.00733 -0.01629 0.00834 -0.00031 135 4XZ 0.01294 -0.00107 0.00006 0.00029 0.01001 136 4YZ -0.03413 0.00029 -0.00045 -0.00002 -0.02422 137 15 H 1S -0.00698 0.03036 0.16215 -0.07252 -0.00302 138 2S -0.00776 -0.06794 0.07156 -0.02579 -0.00467 139 16 H 1S 0.01793 -0.00527 0.00550 0.00246 0.01146 140 2S -0.01497 0.01076 -0.00386 0.00635 -0.01647 141 17 H 1S -0.01282 -0.02067 0.00989 0.00553 -0.00830 142 2S 0.03555 0.00768 0.00010 0.02885 0.03099 131 132 133 134 135 131 4XX 0.00250 132 4YY -0.00062 0.00289 133 4ZZ -0.00019 -0.00035 0.00056 134 4XY -0.00132 -0.00045 0.00023 0.00183 135 4XZ -0.00004 0.00001 0.00004 0.00001 0.00029 136 4YZ 0.00001 -0.00002 -0.00004 0.00001 -0.00043 137 15 H 1S 0.01826 0.00260 -0.00467 -0.01654 -0.00045 138 2S 0.00754 0.00065 -0.00030 -0.00696 -0.00020 139 16 H 1S -0.00032 0.00070 0.00064 -0.00124 0.00107 140 2S -0.00138 0.00053 0.00063 -0.00059 -0.00005 141 17 H 1S 0.00059 0.00021 -0.00027 -0.00160 -0.00089 142 2S -0.00061 -0.00132 -0.00008 -0.00049 0.00057 136 137 138 139 140 136 4YZ 0.00169 137 15 H 1S 0.00030 0.18956 138 2S 0.00034 0.07459 0.04616 139 16 H 1S -0.00164 0.00015 -0.00384 0.21294 140 2S -0.00107 -0.00674 -0.00861 0.16156 0.14439 141 17 H 1S 0.00115 0.00593 0.00529 -0.02197 -0.04561 142 2S 0.00003 -0.00612 -0.00366 -0.04452 -0.05201 141 142 141 17 H 1S 0.21296 142 2S 0.16076 0.14622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05109 2 2S -0.01162 0.30494 3 2PX 0.00000 0.00000 0.37682 4 2PY 0.00000 0.00000 -0.00000 0.40536 5 2PZ 0.00000 0.00000 -0.00000 0.00000 0.41054 6 3S -0.03551 0.23344 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09693 -0.00000 -0.00000 8 3PY 0.00000 0.00000 0.00000 0.10199 0.00000 9 3PZ 0.00000 0.00000 -0.00000 0.00000 0.10998 10 4XX -0.00119 -0.00458 0.00000 0.00000 0.00000 11 4YY -0.00135 -0.00164 0.00000 0.00000 0.00000 12 4ZZ -0.00143 0.00009 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 -0.00021 -0.00156 -0.00006 -0.00000 17 2S -0.00022 0.00571 0.03198 0.00129 0.00000 18 2PX -0.00127 0.02351 0.07639 0.00519 0.00001 19 2PY -0.00006 0.00123 0.00513 0.00004 0.00000 20 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00268 21 3S 0.00002 0.00519 0.03358 0.00175 -0.00001 22 3PX 0.00026 0.00781 0.01470 0.00204 0.00001 23 3PY 0.00002 0.00002 0.00060 0.00318 -0.00000 24 3PZ -0.00000 -0.00000 0.00000 0.00000 0.00033 25 4XX -0.00014 0.00274 0.00177 0.00037 0.00000 26 4YY 0.00000 -0.00041 -0.00137 0.00003 0.00000 27 4ZZ 0.00000 -0.00015 -0.00039 -0.00004 0.00000 28 4XY -0.00002 0.00026 0.00074 0.00103 0.00000 29 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00143 30 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00009 31 3 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00007 -0.00027 -0.00011 -0.00000 33 2PX 0.00000 -0.00007 -0.00008 -0.00003 -0.00000 34 2PY 0.00000 -0.00012 -0.00033 -0.00012 -0.00000 35 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00005 36 3S 0.00007 -0.00117 -0.00388 -0.00141 0.00001 37 3PX 0.00000 -0.00037 0.00060 0.00081 0.00001 38 3PY 0.00012 -0.00158 -0.00366 -0.00135 0.00001 39 3PZ -0.00000 -0.00000 -0.00001 0.00000 -0.00124 40 4XX -0.00000 0.00001 0.00005 0.00002 0.00000 41 4YY 0.00000 -0.00000 -0.00001 -0.00000 0.00000 42 4ZZ -0.00000 0.00000 0.00000 -0.00000 0.00000 43 4XY -0.00000 0.00001 0.00007 0.00002 0.00000 44 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 46 4 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 48 2PX 0.00000 -0.00000 0.00000 -0.00001 -0.00000 49 2PY 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 50 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 51 3S 0.00001 -0.00017 -0.00013 -0.00069 -0.00000 52 3PX 0.00000 -0.00005 0.00001 -0.00007 -0.00000 53 3PY 0.00002 -0.00037 -0.00032 -0.00116 -0.00001 54 3PZ 0.00000 -0.00000 0.00000 -0.00001 0.00006 55 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 56 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 57 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 58 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 59 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 60 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 61 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 -0.00000 -0.00017 -0.00000 63 2PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 64 2PY 0.00000 -0.00017 -0.00004 -0.00061 -0.00001 65 2PZ -0.00000 0.00000 0.00000 -0.00002 -0.00001 66 3S 0.00003 -0.00043 -0.00005 -0.00242 -0.00022 67 3PX 0.00000 0.00002 0.00009 0.00029 0.00003 68 3PY 0.00013 -0.00205 -0.00033 -0.00477 -0.00017 69 3PZ -0.00000 0.00005 0.00001 -0.00028 -0.00023 70 4XX 0.00000 -0.00000 0.00000 -0.00000 0.00000 71 4YY -0.00000 0.00002 0.00001 0.00011 -0.00000 72 4ZZ 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 73 4XY -0.00000 0.00000 -0.00000 0.00001 -0.00000 74 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 76 6 C 1S 0.00000 -0.00015 -0.00034 -0.00077 -0.00009 77 2S -0.00015 0.00393 0.00688 0.01551 0.00183 78 2PX -0.00039 0.00788 0.00285 0.02025 0.00223 79 2PY -0.00074 0.01566 0.01979 0.02643 0.00493 80 2PZ -0.00010 0.00209 0.00238 0.00497 -0.00076 81 3S 0.00026 0.00137 0.00852 0.01963 0.00163 82 3PX -0.00054 0.00692 -0.00328 0.01123 0.00100 83 3PY -0.00089 0.01253 0.01212 0.00616 0.00340 84 3PZ -0.00017 0.00203 0.00158 0.00283 -0.00168 85 4XX -0.00000 -0.00001 -0.00032 0.00037 0.00009 86 4YY -0.00004 0.00100 0.00128 -0.00057 0.00038 87 4ZZ 0.00000 -0.00027 -0.00014 -0.00047 0.00002 88 4XY -0.00006 0.00114 0.00017 0.00132 0.00031 89 4XZ -0.00001 0.00013 0.00002 0.00027 0.00010 90 4YZ -0.00001 0.00027 0.00032 0.00039 0.00035 91 7 H 1S 0.00000 -0.00014 -0.00006 -0.00018 -0.00028 92 2S 0.00014 -0.00236 -0.00064 -0.00280 -0.00428 93 8 H 1S 0.00000 -0.00014 -0.00037 -0.00011 -0.00000 94 2S 0.00014 -0.00224 -0.00521 -0.00148 -0.00003 95 9 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 96 2S 0.00001 -0.00028 -0.00005 -0.00061 0.00027 97 10 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 98 2S -0.00000 0.00009 0.00004 0.00032 -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 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 105 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 106 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 107 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 108 3S -0.00000 0.00000 0.00000 0.00000 -0.00000 109 3PX -0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY -0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 4S -0.00000 0.00000 0.00002 0.00001 0.00000 113 4PX -0.00000 0.00004 0.00020 0.00005 0.00000 114 4PY -0.00000 0.00001 0.00004 0.00001 0.00000 115 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 5XX -0.00000 0.00000 0.00000 0.00000 -0.00000 117 5YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 118 5ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 119 5XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 120 5XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 121 5YZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 122 14 O 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 123 2S 0.00000 -0.00002 -0.00010 -0.00001 0.00000 124 2PX 0.00000 -0.00006 -0.00026 -0.00002 0.00000 125 2PY -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 126 2PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 127 3S 0.00003 -0.00082 -0.00376 -0.00060 -0.00000 128 3PX 0.00007 -0.00155 -0.00375 -0.00039 -0.00000 129 3PY -0.00000 0.00004 -0.00027 0.00002 -0.00000 130 3PZ -0.00000 -0.00000 0.00000 -0.00001 -0.00046 131 4XX -0.00000 0.00004 0.00024 0.00001 0.00000 132 4YY 0.00000 -0.00000 -0.00002 0.00000 0.00000 133 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 134 4XY 0.00000 -0.00000 0.00004 -0.00000 0.00000 135 4XZ -0.00000 0.00000 0.00000 0.00000 0.00001 136 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 137 15 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 138 2S -0.00000 0.00013 0.00066 0.00002 -0.00000 139 16 H 1S -0.00166 0.02725 0.00653 0.00845 0.08181 140 2S -0.00045 0.00944 0.00395 0.00499 0.05028 141 17 H 1S -0.00169 0.02760 0.00258 0.05766 0.03754 142 2S -0.00053 0.00940 0.00174 0.03469 0.02293 6 7 8 9 10 6 3S 0.32677 7 3PX 0.00000 0.08336 8 3PY 0.00000 0.00000 0.08753 9 3PZ 0.00000 -0.00000 0.00000 0.09387 10 4XX -0.00288 0.00000 0.00000 0.00000 0.00173 11 4YY -0.00139 0.00000 0.00000 0.00000 -0.00017 12 4ZZ 0.00036 0.00000 0.00000 0.00000 -0.00023 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 -0.00031 -0.00209 -0.00006 -0.00000 -0.00015 17 2S 0.00909 0.02552 0.00165 0.00002 0.00318 18 2PX 0.03037 0.02806 0.00319 0.00001 0.00346 19 2PY 0.00282 0.00456 0.00159 0.00000 0.00045 20 2PZ 0.00005 0.00003 0.00001 0.00398 0.00000 21 3S 0.00380 0.02646 0.00194 0.00001 0.00358 22 3PX 0.00046 0.00431 0.00096 0.00001 0.00177 23 3PY -0.00048 0.00080 0.00252 -0.00000 -0.00002 24 3PZ 0.00007 0.00003 0.00001 0.00117 0.00000 25 4XX 0.00502 0.00163 0.00027 0.00000 -0.00003 26 4YY -0.00258 -0.00261 -0.00016 -0.00000 -0.00004 27 4ZZ -0.00041 -0.00040 -0.00007 -0.00000 -0.00006 28 4XY 0.00011 0.00008 0.00053 -0.00000 -0.00003 29 4XZ -0.00000 -0.00000 0.00000 0.00094 -0.00000 30 4YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 31 3 C 1S 0.00013 0.00027 0.00006 0.00000 0.00000 32 2S -0.00252 -0.00418 -0.00137 -0.00001 -0.00000 33 2PX -0.00223 -0.00212 -0.00075 -0.00000 0.00001 34 2PY -0.00199 -0.00318 -0.00005 -0.00001 0.00000 35 2PZ 0.00006 0.00003 0.00010 -0.00006 0.00000 36 3S -0.01063 -0.01224 -0.00303 -0.00004 -0.00019 37 3PX -0.00296 -0.00074 0.00140 -0.00000 0.00006 38 3PY -0.00588 -0.00586 -0.00097 -0.00001 -0.00020 39 3PZ 0.00023 0.00006 0.00026 -0.00085 -0.00000 40 4XX 0.00025 0.00051 0.00016 -0.00000 0.00000 41 4YY -0.00006 -0.00021 -0.00001 0.00000 0.00000 42 4ZZ 0.00006 0.00009 0.00001 -0.00000 -0.00000 43 4XY 0.00006 0.00015 0.00007 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 46 4 C 1S 0.00000 0.00000 0.00002 0.00000 -0.00000 47 2S -0.00012 -0.00002 -0.00043 -0.00000 0.00000 48 2PX -0.00013 -0.00000 -0.00013 -0.00001 0.00000 49 2PY -0.00062 -0.00037 -0.00114 -0.00001 -0.00000 50 2PZ -0.00000 -0.00000 -0.00002 0.00004 -0.00000 51 3S -0.00100 -0.00037 -0.00372 0.00001 0.00001 52 3PX -0.00080 0.00002 -0.00028 -0.00002 0.00001 53 3PY -0.00263 -0.00098 -0.00440 -0.00002 -0.00002 54 3PZ -0.00001 0.00000 -0.00007 0.00037 0.00000 55 4XX 0.00001 0.00000 -0.00001 -0.00000 -0.00000 56 4YY -0.00003 -0.00003 -0.00002 -0.00000 -0.00000 57 4ZZ 0.00001 0.00001 0.00003 0.00000 0.00000 58 4XY -0.00000 0.00000 -0.00001 -0.00000 -0.00000 59 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 61 5 C 1S 0.00003 0.00001 0.00012 0.00001 0.00000 62 2S -0.00038 -0.00011 -0.00201 -0.00005 -0.00000 63 2PX -0.00025 0.00002 -0.00017 0.00003 -0.00000 64 2PY -0.00259 -0.00071 -0.00469 0.00009 -0.00001 65 2PZ 0.00013 0.00002 -0.00036 -0.00020 -0.00000 66 3S 0.00051 -0.00030 -0.00450 -0.00050 -0.00008 67 3PX -0.00039 0.00041 0.00039 0.00008 0.00000 68 3PY -0.00507 -0.00122 -0.00613 0.00004 -0.00017 69 3PZ 0.00050 0.00003 -0.00063 -0.00098 -0.00001 70 4XX -0.00003 0.00000 -0.00013 0.00000 0.00000 71 4YY 0.00029 0.00006 0.00060 -0.00001 -0.00000 72 4ZZ -0.00008 -0.00002 -0.00010 0.00000 -0.00000 73 4XY 0.00003 -0.00005 0.00006 -0.00000 0.00000 74 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 76 6 C 1S 0.00038 -0.00038 -0.00095 -0.00010 -0.00000 77 2S 0.00135 0.00480 0.01309 0.00145 0.00001 78 2PX 0.01125 -0.00170 0.01061 0.00124 -0.00045 79 2PY 0.01502 0.01380 0.00670 0.00317 0.00026 80 2PZ 0.00261 0.00188 0.00241 -0.00178 0.00005 81 3S -0.01782 0.00630 0.01200 0.00142 0.00001 82 3PX 0.00667 -0.00555 0.00558 0.00091 -0.00090 83 3PY 0.01011 0.01047 -0.00235 0.00268 0.00029 84 3PZ 0.00212 0.00155 0.00132 -0.00330 0.00004 85 4XX -0.00023 -0.00042 0.00039 0.00011 0.00004 86 4YY 0.00200 0.00106 -0.00045 0.00031 -0.00013 87 4ZZ -0.00085 -0.00050 -0.00057 -0.00025 -0.00001 88 4XY 0.00068 -0.00005 0.00015 0.00009 -0.00001 89 4XZ 0.00008 -0.00000 0.00006 0.00010 -0.00000 90 4YZ 0.00012 0.00009 0.00004 0.00032 -0.00000 91 7 H 1S -0.00218 -0.00116 -0.00118 -0.00217 -0.00000 92 2S -0.00708 -0.00240 -0.00432 -0.00807 -0.00016 93 8 H 1S -0.00291 -0.00095 -0.00081 -0.00001 0.00010 94 2S -0.00953 -0.00535 -0.00290 0.00001 0.00093 95 9 H 1S -0.00036 -0.00011 0.00006 -0.00011 -0.00000 96 2S -0.00189 -0.00043 0.00029 0.00064 -0.00001 97 10 H 1S 0.00008 0.00005 0.00016 -0.00000 0.00000 98 2S 0.00127 0.00047 0.00227 -0.00000 0.00000 99 11 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 100 2S -0.00000 0.00003 -0.00023 -0.00000 -0.00000 101 12 H 1S 0.00001 0.00001 0.00005 0.00001 0.00000 102 2S 0.00015 0.00014 0.00077 0.00003 0.00000 103 13 Cl 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 104 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 105 2PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 106 2PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 108 3S 0.00000 0.00003 0.00000 -0.00000 0.00000 109 3PX 0.00006 0.00023 0.00003 -0.00000 0.00000 110 3PY 0.00003 0.00008 0.00001 -0.00000 0.00000 111 3PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 112 4S 0.00003 0.00014 0.00006 0.00000 0.00000 113 4PX 0.00070 0.00167 0.00035 0.00000 0.00001 114 4PY 0.00041 0.00069 0.00009 -0.00000 0.00000 115 4PZ -0.00001 -0.00000 -0.00001 -0.00003 0.00000 116 5XX 0.00000 0.00000 0.00000 -0.00000 -0.00000 117 5YY 0.00000 0.00000 -0.00000 0.00000 0.00000 118 5ZZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 119 5XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 120 5XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 121 5YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 122 14 O 1S 0.00012 0.00009 -0.00002 -0.00000 -0.00000 123 2S -0.00203 -0.00138 0.00032 0.00001 0.00000 124 2PX -0.00328 -0.00294 0.00036 0.00001 0.00001 125 2PY 0.00084 0.00013 0.00001 -0.00001 0.00001 126 2PZ 0.00002 -0.00000 -0.00003 -0.00092 0.00000 127 3S -0.01275 -0.01106 0.00042 0.00004 -0.00003 128 3PX -0.01245 -0.00727 0.00079 0.00002 0.00014 129 3PY 0.00408 0.00048 0.00025 -0.00004 0.00013 130 3PZ 0.00010 0.00001 -0.00012 -0.00466 0.00000 131 4XX 0.00057 0.00117 0.00001 -0.00000 0.00000 132 4YY 0.00012 -0.00019 0.00000 -0.00000 0.00000 133 4ZZ -0.00001 0.00001 -0.00001 0.00000 -0.00000 134 4XY -0.00014 0.00001 0.00000 0.00000 0.00001 135 4XZ -0.00000 0.00000 0.00000 0.00007 0.00000 136 4YZ 0.00000 -0.00000 0.00000 -0.00003 0.00000 137 15 H 1S 0.00027 0.00050 -0.00001 -0.00000 0.00000 138 2S 0.00199 0.00337 -0.00002 -0.00001 0.00001 139 16 H 1S 0.03306 0.00436 0.00581 0.05461 -0.00107 140 2S 0.00146 0.00404 0.00618 0.05112 -0.00204 141 17 H 1S 0.03567 0.00160 0.03603 0.02426 -0.00101 142 2S 0.01054 0.00156 0.03110 0.02148 -0.00220 11 12 13 14 15 11 4YY 0.00114 12 4ZZ -0.00001 0.00140 13 4XY -0.00000 0.00000 0.00060 14 4XZ 0.00000 -0.00000 -0.00000 0.00063 15 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00139 16 2 C 1S 0.00000 0.00000 -0.00002 -0.00000 0.00000 17 2S -0.00034 -0.00034 0.00031 -0.00000 -0.00000 18 2PX -0.00094 -0.00079 0.00040 -0.00000 -0.00000 19 2PY 0.00003 -0.00003 0.00057 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.00000 0.00133 0.00007 21 3S -0.00132 -0.00100 0.00012 0.00000 0.00000 22 3PX -0.00098 -0.00113 0.00003 0.00000 0.00000 23 3PY -0.00001 0.00002 0.00004 0.00000 0.00000 24 3PZ 0.00000 -0.00000 0.00000 0.00104 0.00007 25 4XX -0.00003 -0.00001 -0.00001 0.00000 0.00000 26 4YY 0.00002 0.00001 0.00001 -0.00000 0.00000 27 4ZZ 0.00000 0.00001 -0.00000 -0.00000 -0.00000 28 4XY -0.00000 0.00000 -0.00011 0.00000 0.00000 29 4XZ -0.00000 -0.00000 0.00000 -0.00009 -0.00003 30 4YZ 0.00000 -0.00000 -0.00000 -0.00003 0.00002 31 3 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 32 2S 0.00000 0.00000 0.00001 0.00000 -0.00000 33 2PX 0.00000 -0.00000 0.00003 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00004 0.00000 -0.00000 35 2PZ 0.00000 0.00000 -0.00000 0.00002 0.00001 36 3S 0.00014 0.00007 0.00007 -0.00000 -0.00000 37 3PX 0.00003 -0.00005 0.00007 -0.00000 -0.00000 38 3PY 0.00017 0.00007 0.00006 0.00000 -0.00000 39 3PZ 0.00001 -0.00000 -0.00000 0.00024 0.00012 40 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 43 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 44 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 47 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 48 2PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 49 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 50 2PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 51 3S -0.00001 0.00001 -0.00001 0.00000 -0.00000 52 3PX -0.00003 -0.00000 0.00000 0.00000 0.00000 53 3PY -0.00001 0.00003 -0.00001 0.00000 0.00000 54 3PZ -0.00000 0.00000 0.00000 -0.00000 -0.00001 55 4XX -0.00000 -0.00000 -0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 59 4XZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 62 2S 0.00002 -0.00000 -0.00000 0.00000 0.00000 63 2PX -0.00000 0.00000 0.00000 0.00000 -0.00000 64 2PY 0.00011 -0.00000 0.00000 0.00000 0.00001 65 2PZ 0.00001 0.00000 0.00000 -0.00000 -0.00000 66 3S 0.00027 -0.00004 -0.00001 -0.00000 0.00003 67 3PX -0.00003 0.00000 -0.00000 0.00000 -0.00000 68 3PY 0.00071 -0.00010 -0.00001 -0.00000 0.00007 69 3PZ 0.00004 -0.00000 0.00000 -0.00000 -0.00002 70 4XX -0.00000 0.00000 0.00000 -0.00000 0.00000 71 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 72 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 73 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 74 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 76 6 C 1S -0.00004 0.00000 -0.00006 -0.00001 -0.00001 77 2S 0.00092 -0.00023 0.00104 0.00013 0.00024 78 2PX 0.00126 -0.00008 0.00005 0.00001 0.00029 79 2PY -0.00051 -0.00034 0.00098 0.00028 0.00029 80 2PZ 0.00040 0.00003 0.00028 0.00013 0.00036 81 3S 0.00141 -0.00065 0.00058 0.00003 0.00020 82 3PX 0.00093 0.00005 -0.00001 0.00001 0.00011 83 3PY -0.00029 -0.00063 0.00012 0.00010 0.00002 84 3PZ 0.00030 -0.00023 0.00007 0.00016 0.00028 85 4XX -0.00008 -0.00003 0.00001 -0.00000 -0.00003 86 4YY 0.00006 0.00001 -0.00002 -0.00001 -0.00005 87 4ZZ -0.00002 0.00002 -0.00002 -0.00000 -0.00001 88 4XY -0.00001 -0.00002 0.00001 0.00001 0.00001 89 4XZ 0.00001 -0.00000 -0.00000 0.00000 -0.00001 90 4YZ -0.00004 -0.00000 0.00001 0.00000 -0.00004 91 7 H 1S -0.00001 0.00004 -0.00000 0.00002 0.00007 92 2S -0.00024 0.00065 -0.00005 0.00003 0.00029 93 8 H 1S -0.00001 -0.00000 0.00003 0.00000 -0.00000 94 2S -0.00032 -0.00017 0.00004 -0.00001 -0.00001 95 9 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 96 2S -0.00005 0.00006 -0.00001 -0.00000 -0.00001 97 10 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 98 2S -0.00001 -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 Cl 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 109 3PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 110 3PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 111 3PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 112 4S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 113 4PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 114 4PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 115 4PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 116 5XX -0.00000 0.00000 -0.00000 0.00000 0.00000 117 5YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 118 5ZZ 0.00000 -0.00000 0.00000 0.00000 0.00000 119 5XY 0.00000 0.00000 0.00000 0.00000 -0.00000 120 5XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 121 5YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 122 14 O 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 -0.00000 0.00001 0.00000 0.00000 125 2PY -0.00000 -0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 127 3S 0.00006 0.00001 0.00007 0.00000 0.00000 128 3PX 0.00005 -0.00001 0.00015 0.00000 0.00000 129 3PY -0.00002 -0.00001 -0.00000 0.00000 -0.00000 130 3PZ -0.00000 0.00000 0.00000 0.00001 0.00001 131 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 132 4YY -0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 134 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 136 4YZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 137 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 138 2S -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 139 16 H 1S -0.00080 0.00537 0.00011 0.00080 0.00144 140 2S -0.00163 0.00495 0.00002 0.00019 0.00036 141 17 H 1S 0.00246 0.00022 0.00022 0.00011 0.00383 142 2S 0.00319 0.00003 0.00004 0.00004 0.00082 16 17 18 19 20 16 2 C 1S 2.05180 17 2S -0.01475 0.34460 18 2PX 0.00000 0.00000 0.40611 19 2PY 0.00000 0.00000 0.00000 0.38629 20 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.35964 21 3S -0.02612 0.18962 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.05144 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00696 0.00000 24 3PZ 0.00000 0.00000 -0.00000 0.00000 0.12029 25 4XX -0.00124 -0.00350 0.00000 0.00000 0.00000 26 4YY -0.00124 -0.00266 0.00000 0.00000 0.00000 27 4ZZ -0.00080 -0.01289 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 -0.00086 -0.00058 -0.00337 -0.00000 32 2S -0.00088 0.01606 0.00801 0.04255 0.00007 33 2PX -0.00042 0.00529 0.00037 0.01331 0.00005 34 2PY -0.00332 0.04542 0.01907 0.07205 0.00032 35 2PZ -0.00000 0.00007 0.00002 0.00034 0.03820 36 3S 0.00056 0.00353 0.00575 0.04831 -0.00010 37 3PX 0.00048 -0.00027 0.00631 0.00504 -0.00003 38 3PY -0.00144 0.01827 0.01002 0.01100 0.00027 39 3PZ 0.00000 0.00003 0.00001 0.00019 0.05709 40 4XX 0.00002 -0.00077 0.00005 -0.00178 -0.00000 41 4YY -0.00022 0.00253 0.00147 0.00084 0.00003 42 4ZZ 0.00000 -0.00049 -0.00015 -0.00110 0.00000 43 4XY -0.00011 0.00111 0.00049 0.00141 0.00001 44 4XZ -0.00000 0.00000 0.00000 0.00000 0.00030 45 4YZ -0.00000 0.00001 0.00000 0.00002 0.00288 46 4 C 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 47 2S 0.00000 -0.00005 0.00001 -0.00017 -0.00000 48 2PX 0.00000 -0.00001 -0.00000 -0.00003 -0.00000 49 2PY 0.00000 -0.00028 0.00003 -0.00061 -0.00000 50 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 51 3S 0.00001 -0.00064 -0.00026 -0.00286 0.00006 52 3PX 0.00001 -0.00022 0.00025 -0.00045 -0.00001 53 3PY 0.00010 -0.00286 -0.00028 -0.00504 0.00010 54 3PZ -0.00000 -0.00000 -0.00000 -0.00002 -0.00067 55 4XX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 56 4YY -0.00000 0.00001 -0.00000 0.00008 0.00000 57 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 59 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 61 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 63 2PX 0.00000 -0.00001 0.00000 -0.00003 -0.00000 64 2PY 0.00000 -0.00001 -0.00004 -0.00000 0.00000 65 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 66 3S 0.00002 -0.00036 -0.00023 -0.00030 0.00008 67 3PX 0.00001 -0.00018 0.00020 -0.00036 0.00008 68 3PY 0.00001 -0.00019 -0.00037 0.00039 0.00027 69 3PZ 0.00000 -0.00003 -0.00006 -0.00005 -0.00020 70 4XX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 71 4YY -0.00000 0.00000 -0.00000 0.00000 0.00000 72 4ZZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 73 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 74 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 75 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 76 6 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00004 -0.00013 -0.00001 -0.00001 78 2PX 0.00000 -0.00019 -0.00045 0.00002 -0.00001 79 2PY 0.00000 -0.00004 -0.00006 0.00000 -0.00001 80 2PZ 0.00000 -0.00000 -0.00001 0.00000 -0.00001 81 3S 0.00004 -0.00115 -0.00157 -0.00014 0.00033 82 3PX 0.00019 -0.00320 -0.00307 0.00078 0.00099 83 3PY 0.00004 -0.00073 -0.00085 0.00006 -0.00020 84 3PZ -0.00000 -0.00005 -0.00025 -0.00008 -0.00066 85 4XX -0.00000 0.00002 0.00009 -0.00001 0.00000 86 4YY 0.00000 -0.00000 -0.00001 0.00000 -0.00000 87 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 88 4XY -0.00000 0.00000 0.00002 0.00000 -0.00000 89 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 90 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 92 2S 0.00000 -0.00008 -0.00026 -0.00004 -0.00002 93 8 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 94 2S -0.00000 0.00011 0.00034 -0.00001 0.00001 95 9 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 96 2S -0.00000 0.00002 -0.00004 -0.00001 0.00012 97 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00000 -0.00000 0.00001 0.00001 0.00000 99 11 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 100 2S -0.00000 0.00011 0.00000 0.00027 -0.00013 101 12 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 102 2S -0.00000 0.00012 -0.00001 0.00024 -0.00038 103 13 Cl 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 104 2S -0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 -0.00004 -0.00017 -0.00007 -0.00000 109 3PX 0.00000 -0.00020 -0.00049 -0.00051 -0.00000 110 3PY 0.00000 -0.00015 -0.00024 -0.00019 -0.00000 111 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 112 4S 0.00002 -0.00006 -0.00102 -0.00041 -0.00000 113 4PX 0.00011 -0.00128 -0.00315 -0.00279 -0.00002 114 4PY 0.00012 -0.00195 -0.00187 -0.00104 -0.00002 115 4PZ 0.00000 -0.00001 -0.00001 -0.00002 -0.00241 116 5XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 117 5YY -0.00000 0.00000 0.00000 0.00000 0.00000 118 5ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 119 5XY -0.00000 0.00001 0.00003 0.00002 0.00000 120 5XZ 0.00000 0.00000 0.00000 0.00000 0.00001 121 5YZ -0.00000 0.00000 0.00000 0.00000 0.00000 122 14 O 1S 0.00000 -0.00009 -0.00037 -0.00063 -0.00000 123 2S -0.00003 0.00127 0.00608 0.01160 0.00002 124 2PX -0.00016 0.00660 0.00319 0.01927 0.00005 125 2PY -0.00039 0.01616 0.02262 0.03215 0.00010 126 2PZ -0.00000 0.00003 0.00005 0.00012 0.00471 127 3S -0.00039 -0.00577 0.01332 0.00921 -0.00002 128 3PX -0.00146 0.01069 -0.00277 0.02065 0.00006 129 3PY -0.00423 0.03480 0.02758 0.02322 0.00009 130 3PZ -0.00001 0.00008 0.00004 0.00014 0.00685 131 4XX 0.00003 -0.00052 -0.00074 -0.00021 0.00000 132 4YY -0.00023 0.00334 0.00432 0.00195 0.00002 133 4ZZ 0.00000 -0.00043 -0.00033 -0.00024 0.00000 134 4XY -0.00020 0.00154 -0.00011 0.00112 0.00001 135 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00033 136 4YZ -0.00000 0.00001 0.00001 0.00001 0.00183 137 15 H 1S 0.00000 -0.00045 -0.00141 -0.00036 -0.00000 138 2S 0.00009 -0.00125 -0.00828 -0.00083 -0.00001 139 16 H 1S 0.00000 -0.00017 -0.00045 -0.00004 -0.00006 140 2S 0.00017 -0.00296 -0.00512 -0.00048 -0.00218 141 17 H 1S 0.00000 -0.00014 -0.00045 -0.00010 -0.00001 142 2S 0.00018 -0.00279 -0.00494 -0.00230 -0.00131 21 22 23 24 25 21 3S 0.21063 22 3PX 0.00000 0.03582 23 3PY 0.00000 0.00000 0.02193 24 3PZ 0.00000 0.00000 0.00000 0.12682 25 4XX -0.00146 0.00000 0.00000 0.00000 0.00182 26 4YY -0.00277 0.00000 0.00000 0.00000 -0.00043 27 4ZZ -0.00638 0.00000 0.00000 0.00000 0.00014 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 -0.00041 0.00051 -0.00086 -0.00000 0.00003 32 2S 0.01278 -0.00284 0.01393 0.00003 -0.00102 33 2PX 0.00560 0.00334 0.00373 0.00002 0.00003 34 2PY 0.02109 0.00324 0.00026 0.00011 -0.00149 35 2PZ -0.00018 0.00010 0.00000 0.04584 -0.00000 36 3S -0.01297 -0.00414 -0.00198 -0.00025 -0.00294 37 3PX 0.00265 0.00386 0.00049 -0.00004 -0.00022 38 3PY -0.00644 0.00288 0.00029 0.00019 -0.00151 39 3PZ -0.00043 0.00012 -0.00005 0.07909 0.00000 40 4XX -0.00172 -0.00030 -0.00129 -0.00000 0.00005 41 4YY 0.00231 0.00040 0.00088 0.00002 -0.00008 42 4ZZ -0.00068 0.00015 -0.00056 -0.00001 0.00001 43 4XY 0.00051 0.00018 0.00004 0.00000 -0.00000 44 4XZ -0.00000 -0.00000 -0.00000 0.00019 -0.00000 45 4YZ -0.00000 0.00000 -0.00000 0.00156 -0.00000 46 4 C 1S 0.00003 -0.00001 0.00000 -0.00000 0.00000 47 2S -0.00053 0.00006 -0.00008 0.00000 -0.00000 48 2PX 0.00009 0.00035 0.00056 0.00000 0.00000 49 2PY -0.00208 0.00092 0.00205 0.00000 -0.00000 50 2PZ 0.00001 0.00000 0.00005 -0.00102 -0.00000 51 3S -0.00405 -0.00013 -0.00099 0.00019 -0.00001 52 3PX -0.00011 0.00186 0.00093 -0.00001 0.00000 53 3PY -0.00628 0.00093 0.00287 0.00021 -0.00009 54 3PZ 0.00002 0.00000 0.00005 -0.00285 -0.00000 55 4XX -0.00003 0.00001 -0.00000 0.00000 0.00000 56 4YY 0.00014 0.00001 0.00025 0.00001 -0.00000 57 4ZZ 0.00002 -0.00002 -0.00011 -0.00000 0.00000 58 4XY 0.00000 -0.00004 0.00002 -0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ -0.00000 -0.00000 -0.00000 0.00026 -0.00000 61 5 C 1S 0.00002 0.00001 0.00001 0.00000 -0.00000 62 2S -0.00038 -0.00025 -0.00008 -0.00006 -0.00000 63 2PX -0.00045 0.00052 -0.00072 -0.00006 0.00000 64 2PY -0.00087 -0.00064 0.00006 -0.00001 -0.00000 65 2PZ -0.00004 -0.00000 0.00007 0.00006 0.00000 66 3S -0.00209 -0.00117 -0.00011 0.00037 0.00001 67 3PX -0.00117 0.00074 -0.00147 0.00019 0.00003 68 3PY -0.00288 -0.00147 -0.00017 0.00072 -0.00004 69 3PZ -0.00019 -0.00011 0.00012 -0.00055 0.00000 70 4XX 0.00002 0.00006 -0.00001 -0.00001 -0.00000 71 4YY 0.00001 -0.00004 0.00005 -0.00000 0.00000 72 4ZZ -0.00000 -0.00003 -0.00002 0.00000 -0.00000 73 4XY 0.00001 0.00001 0.00005 0.00001 -0.00000 74 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 75 4YZ -0.00000 -0.00000 0.00000 0.00001 -0.00000 76 6 C 1S 0.00003 0.00004 0.00000 0.00000 -0.00000 77 2S -0.00079 -0.00084 0.00004 -0.00013 0.00001 78 2PX -0.00326 -0.00408 0.00147 -0.00005 0.00004 79 2PY -0.00011 0.00062 0.00001 -0.00011 0.00002 80 2PZ -0.00012 0.00022 0.00002 -0.00030 0.00000 81 3S -0.00324 -0.00055 -0.00002 0.00107 -0.00004 82 3PX -0.00844 -0.00443 0.00205 0.00193 0.00006 83 3PY -0.00108 0.00077 0.00013 -0.00051 0.00005 84 3PZ -0.00030 0.00026 0.00003 -0.00236 0.00002 85 4XX 0.00031 0.00059 -0.00008 0.00002 0.00000 86 4YY -0.00011 -0.00019 0.00002 -0.00001 0.00000 87 4ZZ -0.00001 -0.00017 -0.00000 -0.00001 -0.00000 88 4XY 0.00002 0.00000 -0.00000 -0.00000 0.00000 89 4XZ -0.00001 -0.00001 0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 91 7 H 1S -0.00001 -0.00040 -0.00000 -0.00019 -0.00000 92 2S 0.00012 -0.00188 -0.00005 -0.00013 -0.00002 93 8 H 1S 0.00008 0.00025 -0.00003 0.00000 -0.00000 94 2S 0.00122 0.00256 -0.00024 0.00007 -0.00000 95 9 H 1S -0.00000 -0.00008 -0.00010 0.00004 -0.00000 96 2S 0.00006 -0.00064 -0.00062 0.00086 -0.00000 97 10 H 1S 0.00001 -0.00000 0.00001 0.00000 0.00000 98 2S 0.00017 0.00002 0.00025 0.00000 0.00000 99 11 H 1S 0.00007 0.00000 0.00007 -0.00008 0.00000 100 2S 0.00097 0.00002 0.00076 -0.00088 -0.00000 101 12 H 1S 0.00000 -0.00003 -0.00021 -0.00027 0.00000 102 2S 0.00003 -0.00018 -0.00124 -0.00232 0.00000 103 13 Cl 1S -0.00000 -0.00001 0.00000 -0.00000 0.00000 104 2S 0.00002 0.00023 -0.00001 0.00000 -0.00000 105 2PX 0.00002 0.00016 0.00001 0.00000 -0.00000 106 2PY 0.00014 0.00009 0.00008 0.00000 -0.00000 107 2PZ -0.00000 0.00000 -0.00000 0.00005 -0.00000 108 3S -0.00041 -0.00147 0.00008 -0.00000 0.00000 109 3PX -0.00212 -0.00154 -0.00204 -0.00002 0.00008 110 3PY -0.00588 -0.00029 -0.00187 -0.00002 0.00001 111 3PZ 0.00002 -0.00007 0.00001 -0.00284 0.00000 112 4S 0.00097 -0.00051 0.00091 -0.00001 0.00004 113 4PX -0.00216 -0.00168 -0.00237 -0.00005 0.00052 114 4PY -0.01515 -0.00072 -0.00117 -0.00005 0.00014 115 4PZ 0.00009 -0.00014 0.00003 -0.00978 0.00000 116 5XX -0.00022 -0.00015 -0.00012 0.00000 0.00000 117 5YY 0.00004 0.00006 0.00001 0.00000 0.00000 118 5ZZ 0.00004 -0.00002 -0.00001 -0.00000 -0.00000 119 5XY -0.00006 0.00007 -0.00004 0.00000 -0.00000 120 5XZ -0.00000 0.00000 -0.00000 0.00024 0.00000 121 5YZ -0.00000 0.00000 -0.00000 0.00004 0.00000 122 14 O 1S 0.00068 0.00049 0.00004 0.00000 0.00001 123 2S -0.01044 -0.00678 -0.00553 -0.00003 -0.00033 124 2PX 0.00333 0.00019 0.00436 0.00001 -0.00046 125 2PY 0.01090 0.00767 -0.00269 0.00002 0.00130 126 2PZ -0.00007 0.00008 0.00017 0.00728 0.00000 127 3S -0.03389 -0.01384 -0.00589 -0.00013 -0.00210 128 3PX 0.00377 0.00071 0.00631 0.00002 -0.00139 129 3PY 0.02481 0.01262 0.00123 0.00000 0.00288 130 3PZ -0.00023 0.00018 0.00032 0.01005 0.00001 131 4XX -0.00045 -0.00055 -0.00042 0.00000 0.00007 132 4YY 0.00271 0.00166 -0.00119 0.00001 0.00007 133 4ZZ -0.00047 -0.00003 0.00072 -0.00000 -0.00001 134 4XY 0.00045 0.00014 0.00006 0.00000 -0.00007 135 4XZ 0.00000 0.00000 -0.00000 0.00017 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00101 0.00000 137 15 H 1S -0.00268 -0.00002 -0.00334 -0.00000 0.00041 138 2S -0.00236 -0.00237 -0.00070 -0.00001 0.00101 139 16 H 1S -0.00146 -0.00252 0.00006 -0.00153 0.00002 140 2S -0.00443 -0.00528 -0.00002 -0.00681 -0.00015 141 17 H 1S -0.00281 -0.00248 0.00075 -0.00064 0.00002 142 2S -0.01145 -0.00595 0.00202 -0.00390 -0.00026 26 27 28 29 30 26 4YY 0.00212 27 4ZZ -0.00002 0.00126 28 4XY -0.00000 0.00000 0.00249 29 4XZ 0.00000 -0.00000 -0.00000 0.00083 30 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00233 31 3 C 1S -0.00020 0.00000 -0.00012 -0.00000 -0.00000 32 2S 0.00252 -0.00047 0.00105 0.00000 0.00001 33 2PX 0.00117 -0.00012 0.00030 0.00000 0.00001 34 2PY -0.00083 -0.00075 0.00254 0.00001 0.00002 35 2PZ 0.00003 0.00000 0.00001 0.00027 0.00432 36 3S 0.00382 -0.00016 0.00073 0.00000 -0.00001 37 3PX 0.00016 0.00014 0.00007 -0.00000 -0.00000 38 3PY 0.00023 -0.00043 0.00017 0.00000 0.00000 39 3PZ 0.00003 -0.00001 0.00000 0.00015 0.00305 40 4XX -0.00013 0.00001 -0.00001 -0.00000 -0.00000 41 4YY 0.00007 -0.00006 -0.00011 -0.00000 0.00000 42 4ZZ -0.00003 0.00002 -0.00003 0.00000 0.00000 43 4XY -0.00017 -0.00001 -0.00007 -0.00000 -0.00000 44 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00003 0.00019 46 4 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 47 2S 0.00001 0.00000 0.00000 0.00000 -0.00000 48 2PX 0.00001 0.00000 -0.00000 -0.00000 0.00000 49 2PY 0.00010 -0.00000 0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 51 3S 0.00017 -0.00002 0.00004 0.00000 0.00001 52 3PX 0.00004 0.00000 -0.00007 -0.00000 -0.00000 53 3PY 0.00057 -0.00004 0.00009 -0.00000 0.00001 54 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00001 55 4XX -0.00000 0.00000 -0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 57 4ZZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 58 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 61 5 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 63 2PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 64 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 66 3S 0.00000 0.00000 -0.00001 -0.00000 0.00001 67 3PX -0.00005 0.00000 0.00000 0.00000 0.00001 68 3PY 0.00002 0.00000 -0.00005 -0.00000 0.00002 69 3PZ 0.00000 -0.00000 0.00000 0.00000 -0.00002 70 4XX 0.00000 -0.00000 0.00000 0.00000 -0.00000 71 4YY -0.00000 -0.00000 0.00000 -0.00000 0.00000 72 4ZZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 73 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 74 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 77 2S 0.00000 -0.00000 0.00001 0.00000 -0.00000 78 2PX -0.00000 -0.00000 0.00004 0.00001 -0.00000 79 2PY 0.00000 -0.00000 0.00001 0.00000 -0.00000 80 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 81 3S 0.00007 0.00002 0.00009 0.00001 0.00002 82 3PX 0.00008 0.00005 0.00013 0.00002 0.00004 83 3PY 0.00003 -0.00001 -0.00002 0.00001 0.00000 84 3PZ 0.00000 -0.00000 0.00002 -0.00001 -0.00001 85 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 86 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 87 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 88 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 91 7 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 92 2S 0.00001 0.00001 -0.00000 -0.00003 0.00001 93 8 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 94 2S -0.00000 -0.00000 -0.00001 -0.00000 0.00000 95 9 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 96 2S -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 0.00000 0.00000 -0.00000 -0.00001 101 12 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 102 2S -0.00001 0.00000 -0.00000 0.00000 -0.00003 103 13 Cl 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 104 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 105 2PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 106 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 108 3S -0.00000 0.00000 0.00000 0.00000 -0.00000 109 3PX -0.00004 0.00000 0.00008 0.00000 -0.00000 110 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 111 3PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 112 4S -0.00006 0.00001 -0.00007 -0.00000 -0.00000 113 4PX -0.00045 0.00006 0.00013 0.00000 -0.00000 114 4PY 0.00003 0.00002 0.00001 0.00000 -0.00000 115 4PZ -0.00000 0.00000 0.00000 0.00002 -0.00008 116 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 5YY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 118 5ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 119 5XY -0.00000 -0.00000 0.00000 0.00000 0.00000 120 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5YZ -0.00000 0.00000 0.00000 0.00000 0.00000 122 14 O 1S -0.00013 0.00000 -0.00017 -0.00000 -0.00000 123 2S 0.00248 -0.00018 0.00281 0.00000 0.00001 124 2PX 0.00380 -0.00021 0.00061 0.00000 0.00002 125 2PY -0.00124 -0.00045 0.00432 0.00002 0.00002 126 2PZ 0.00002 0.00001 0.00002 0.00099 0.00288 127 3S 0.00652 -0.00092 0.00229 0.00000 0.00002 128 3PX 0.00432 -0.00086 -0.00012 -0.00000 0.00001 129 3PY -0.00191 -0.00222 0.00145 0.00001 0.00001 130 3PZ 0.00003 -0.00001 0.00001 0.00145 0.00467 131 4XX -0.00032 0.00002 -0.00001 -0.00000 -0.00000 132 4YY -0.00008 -0.00010 0.00028 0.00000 0.00000 133 4ZZ -0.00001 0.00003 -0.00005 0.00000 0.00000 134 4XY 0.00029 -0.00005 0.00000 -0.00000 0.00000 135 4XZ -0.00000 -0.00000 -0.00000 -0.00001 -0.00013 136 4YZ 0.00000 0.00000 0.00000 0.00015 0.00019 137 15 H 1S -0.00014 0.00001 0.00005 0.00000 -0.00000 138 2S -0.00088 0.00018 -0.00015 0.00000 -0.00000 139 16 H 1S 0.00000 0.00000 0.00001 0.00008 0.00001 140 2S 0.00016 0.00013 0.00002 0.00028 0.00010 141 17 H 1S 0.00001 0.00000 0.00008 0.00004 0.00001 142 2S 0.00038 0.00006 0.00027 0.00011 0.00012 31 32 33 34 35 31 3 C 1S 2.05251 32 2S -0.01401 0.32971 33 2PX 0.00000 0.00000 0.29537 34 2PY 0.00000 0.00000 -0.00000 0.43073 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.43292 36 3S -0.03338 0.23935 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.06273 0.00000 -0.00000 38 3PY 0.00000 0.00000 -0.00000 0.09572 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.18246 40 4XX -0.00144 -0.00163 0.00000 0.00000 0.00000 41 4YY -0.00145 0.00022 0.00000 0.00000 0.00000 42 4ZZ -0.00084 -0.01169 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00024 -0.00041 -0.00092 -0.00000 47 2S -0.00022 0.00601 0.00765 0.01754 0.00001 48 2PX -0.00057 0.01150 0.00222 0.02404 -0.00000 49 2PY -0.00118 0.02346 0.02266 0.03483 0.00005 50 2PZ -0.00000 0.00002 0.00002 0.00004 0.00233 51 3S -0.00069 0.01096 0.00844 0.01702 0.00020 52 3PX -0.00072 0.00790 -0.00152 0.01248 -0.00004 53 3PY -0.00198 0.02298 0.01157 0.00836 0.00019 54 3PZ 0.00000 0.00002 0.00002 0.00002 0.00060 55 4XX -0.00000 -0.00003 -0.00022 0.00031 0.00000 56 4YY -0.00007 0.00145 0.00138 -0.00006 0.00001 57 4ZZ 0.00000 -0.00038 -0.00023 -0.00055 0.00000 58 4XY -0.00010 0.00162 0.00033 0.00204 -0.00000 59 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00049 60 4YZ -0.00000 0.00000 0.00000 0.00000 0.00132 61 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 -0.00009 -0.00004 -0.00001 63 2PX 0.00000 -0.00025 -0.00015 -0.00016 -0.00002 64 2PY 0.00000 -0.00003 -0.00005 -0.00001 0.00000 65 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 66 3S 0.00004 -0.00099 -0.00172 -0.00020 0.00033 67 3PX 0.00018 -0.00323 -0.00242 -0.00112 0.00038 68 3PY 0.00000 -0.00007 0.00003 0.00005 0.00043 69 3PZ 0.00000 -0.00009 -0.00017 -0.00001 -0.00075 70 4XX -0.00000 0.00001 0.00004 0.00002 0.00000 71 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 72 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 73 4XY -0.00000 0.00001 0.00003 0.00001 0.00000 74 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00000 78 2PX 0.00000 -0.00002 -0.00007 -0.00000 -0.00001 79 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 80 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 81 3S 0.00001 -0.00025 -0.00054 0.00001 0.00016 82 3PX -0.00000 0.00004 -0.00028 0.00006 0.00059 83 3PY 0.00000 -0.00001 -0.00002 -0.00022 0.00003 84 3PZ 0.00000 -0.00006 -0.00010 0.00000 -0.00032 85 4XX 0.00000 -0.00000 0.00000 -0.00000 0.00000 86 4YY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 87 4ZZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 89 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 91 7 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 92 2S -0.00000 0.00001 -0.00004 0.00000 0.00013 93 8 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 94 2S -0.00000 0.00000 0.00002 -0.00000 0.00000 95 9 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 96 2S 0.00000 -0.00012 -0.00018 -0.00004 0.00004 97 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00000 0.00014 0.00016 0.00015 0.00001 99 11 H 1S 0.00000 -0.00014 -0.00005 -0.00046 -0.00006 100 2S 0.00014 -0.00229 -0.00038 -0.00592 -0.00169 101 12 H 1S 0.00000 -0.00017 -0.00009 -0.00034 -0.00016 102 2S 0.00019 -0.00310 -0.00096 -0.00408 -0.00323 103 13 Cl 1S -0.00000 -0.00000 0.00001 0.00000 0.00000 104 2S 0.00000 0.00001 -0.00036 -0.00001 -0.00000 105 2PX 0.00000 -0.00020 -0.00155 -0.00004 -0.00000 106 2PY 0.00000 -0.00000 -0.00003 0.00001 -0.00000 107 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 108 3S 0.00001 -0.00106 0.00927 0.00011 0.00000 109 3PX -0.00077 0.01674 0.07666 0.00203 0.00006 110 3PY -0.00002 0.00035 0.00185 -0.00085 0.00000 111 3PZ -0.00000 0.00002 0.00008 0.00000 0.00022 112 4S 0.00137 -0.01560 -0.00706 -0.00018 -0.00002 113 4PX 0.00026 -0.00086 0.02900 0.00070 0.00000 114 4PY 0.00000 0.00006 0.00066 -0.00494 -0.00000 115 4PZ 0.00000 0.00001 0.00003 0.00000 -0.00556 116 5XX -0.00006 0.00309 0.00627 0.00039 0.00002 117 5YY 0.00000 -0.00017 -0.00039 0.00001 0.00000 118 5ZZ 0.00000 -0.00015 -0.00043 -0.00001 0.00000 119 5XY -0.00000 0.00011 0.00054 0.00073 0.00000 120 5XZ -0.00000 0.00001 0.00002 0.00000 0.00165 121 5YZ -0.00000 0.00000 0.00000 0.00000 0.00005 122 14 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 -0.00000 -0.00004 -0.00000 124 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 125 2PY 0.00000 -0.00008 0.00000 -0.00039 -0.00000 126 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00005 127 3S -0.00002 0.00074 -0.00011 -0.00058 -0.00001 128 3PX -0.00000 0.00010 -0.00003 -0.00011 -0.00000 129 3PY 0.00008 -0.00186 -0.00000 -0.00691 -0.00005 130 3PZ 0.00000 -0.00001 0.00000 -0.00005 -0.00241 131 4XX 0.00000 -0.00001 -0.00000 -0.00002 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00009 0.00000 133 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 134 4XY -0.00000 0.00000 0.00000 0.00001 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00001 137 15 H 1S 0.00000 -0.00003 -0.00000 -0.00009 -0.00000 138 2S 0.00003 -0.00057 -0.00008 -0.00109 -0.00001 139 16 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 140 2S -0.00000 0.00015 0.00007 0.00016 -0.00049 141 17 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 142 2S -0.00000 0.00014 0.00004 0.00027 -0.00017 36 37 38 39 40 36 3S 0.34235 37 3PX 0.00000 0.05450 38 3PY 0.00000 -0.00000 0.08778 39 3PZ 0.00000 -0.00000 0.00000 0.24201 40 4XX 0.00073 0.00000 0.00000 0.00000 0.00256 41 4YY -0.00153 0.00000 0.00000 0.00000 -0.00034 42 4ZZ -0.00840 0.00000 0.00000 0.00000 0.00001 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 45 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00043 -0.00011 -0.00029 -0.00000 -0.00000 47 2S 0.00020 0.00461 0.00945 0.00000 -0.00004 48 2PX 0.00834 -0.00077 0.01518 -0.00000 -0.00053 49 2PY 0.02070 0.00468 0.00703 0.00004 0.00038 50 2PZ -0.00005 -0.00002 0.00005 -0.00110 0.00000 51 3S -0.00979 0.00326 -0.00167 0.00038 -0.00018 52 3PX 0.00267 -0.00149 0.01010 -0.00006 -0.00094 53 3PY 0.01619 0.00212 -0.00096 0.00024 0.00027 54 3PZ -0.00005 -0.00001 0.00001 -0.00545 0.00000 55 4XX 0.00017 -0.00040 0.00048 0.00001 0.00003 56 4YY 0.00168 0.00049 0.00013 0.00001 -0.00014 57 4ZZ -0.00106 -0.00004 -0.00101 -0.00001 -0.00001 58 4XY 0.00080 0.00000 0.00024 -0.00000 -0.00001 59 4XZ 0.00000 -0.00000 0.00000 0.00042 -0.00000 60 4YZ 0.00001 0.00000 -0.00000 0.00138 0.00000 61 5 C 1S 0.00002 0.00005 0.00003 0.00000 -0.00000 62 2S -0.00067 -0.00094 -0.00054 -0.00019 0.00002 63 2PX -0.00252 -0.00082 -0.00266 -0.00028 0.00012 64 2PY -0.00079 -0.00026 0.00022 0.00007 -0.00000 65 2PZ -0.00004 0.00002 -0.00000 -0.00040 0.00001 66 3S -0.00187 -0.00305 -0.00033 0.00131 0.00028 67 3PX -0.00620 -0.00216 -0.00340 0.00074 0.00082 68 3PY -0.00084 0.00043 0.00122 0.00114 -0.00003 69 3PZ -0.00019 -0.00012 0.00002 -0.00321 0.00004 70 4XX 0.00004 0.00015 0.00009 -0.00001 0.00000 71 4YY 0.00000 -0.00001 0.00003 0.00001 -0.00000 72 4ZZ -0.00002 -0.00006 -0.00004 -0.00001 -0.00000 73 4XY 0.00010 0.00006 -0.00002 0.00001 -0.00000 74 4XZ -0.00001 0.00000 -0.00001 0.00001 0.00000 75 4YZ -0.00000 -0.00000 0.00000 0.00001 -0.00000 76 6 C 1S 0.00001 0.00002 -0.00000 0.00000 -0.00000 77 2S -0.00031 -0.00038 0.00005 -0.00012 0.00000 78 2PX -0.00078 -0.00047 -0.00003 -0.00015 0.00000 79 2PY -0.00008 -0.00005 -0.00021 0.00001 -0.00000 80 2PZ -0.00003 0.00002 0.00002 0.00003 0.00000 81 3S -0.00104 -0.00161 0.00024 0.00092 0.00001 82 3PX -0.00043 -0.00062 0.00019 0.00191 -0.00003 83 3PY -0.00030 -0.00004 -0.00079 0.00012 -0.00001 84 3PZ -0.00024 -0.00012 0.00005 -0.00142 0.00000 85 4XX -0.00004 0.00008 -0.00001 0.00001 0.00000 86 4YY 0.00002 -0.00001 0.00000 -0.00001 -0.00000 87 4ZZ -0.00001 -0.00003 -0.00000 -0.00000 -0.00000 88 4XY -0.00000 -0.00000 -0.00003 0.00000 0.00000 89 4XZ -0.00001 -0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 91 7 H 1S -0.00002 -0.00010 -0.00000 0.00002 -0.00000 92 2S -0.00014 -0.00058 -0.00002 0.00102 -0.00002 93 8 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 94 2S 0.00006 0.00017 0.00001 0.00003 0.00000 95 9 H 1S -0.00003 -0.00014 -0.00008 -0.00022 -0.00000 96 2S -0.00021 -0.00049 -0.00028 0.00032 -0.00004 97 10 H 1S 0.00008 0.00004 0.00019 0.00000 -0.00000 98 2S 0.00128 0.00074 0.00177 0.00005 -0.00002 99 11 H 1S -0.00284 -0.00007 -0.00204 -0.00135 -0.00001 100 2S -0.00887 -0.00028 -0.00702 -0.00635 -0.00032 101 12 H 1S -0.00138 0.00023 -0.00273 -0.00306 -0.00001 102 2S -0.00313 0.00038 -0.00658 -0.01223 -0.00012 103 13 Cl 1S -0.00004 0.00002 -0.00000 -0.00000 0.00000 104 2S 0.00152 -0.00042 0.00010 0.00000 -0.00008 105 2PX -0.00120 -0.00332 -0.00007 -0.00000 -0.00016 106 2PY -0.00008 -0.00008 -0.00080 0.00000 -0.00001 107 2PZ 0.00000 -0.00001 0.00000 0.00004 -0.00000 108 3S -0.01407 -0.00052 -0.00037 -0.00001 0.00251 109 3PX 0.03651 0.05245 0.00172 0.00004 0.00717 110 3PY 0.00197 0.00109 0.01541 -0.00000 0.00040 111 3PZ -0.00008 0.00030 -0.00001 -0.00124 0.00002 112 4S -0.04431 -0.02075 -0.00041 -0.00006 0.00045 113 4PX 0.00680 0.01663 0.00085 -0.00003 0.00399 114 4PY 0.00130 0.00026 0.01620 -0.00001 0.00029 115 4PZ -0.00021 0.00025 -0.00001 -0.01572 0.00001 116 5XX 0.00632 0.00624 0.00028 0.00002 0.00066 117 5YY -0.00108 -0.00128 -0.00007 0.00000 -0.00004 118 5ZZ -0.00079 -0.00157 -0.00001 -0.00001 -0.00003 119 5XY 0.00016 0.00017 0.00102 0.00000 0.00005 120 5XZ 0.00001 0.00000 0.00000 0.00283 0.00000 121 5YZ 0.00000 0.00000 0.00000 0.00008 0.00000 122 14 O 1S -0.00005 0.00000 -0.00004 -0.00000 0.00000 123 2S 0.00028 0.00003 0.00016 0.00000 -0.00000 124 2PX 0.00020 -0.00021 0.00012 -0.00000 0.00000 125 2PY -0.00656 0.00054 -0.00380 -0.00004 -0.00000 126 2PZ 0.00002 -0.00001 -0.00003 -0.00258 -0.00000 127 3S 0.00878 -0.00011 0.00114 -0.00002 -0.00001 128 3PX 0.00091 -0.00063 0.00036 -0.00001 -0.00000 129 3PY -0.02823 0.00156 -0.01200 -0.00016 -0.00012 130 3PZ 0.00010 -0.00002 -0.00015 -0.01535 -0.00000 131 4XX -0.00021 -0.00001 -0.00033 0.00000 0.00000 132 4YY -0.00077 0.00008 0.00018 0.00000 -0.00000 133 4ZZ 0.00004 -0.00002 -0.00003 -0.00000 0.00000 134 4XY 0.00004 0.00000 0.00001 0.00000 -0.00000 135 4XZ -0.00000 -0.00000 0.00000 0.00003 -0.00000 136 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 137 15 H 1S -0.00209 -0.00002 -0.00104 -0.00001 0.00000 138 2S -0.00452 -0.00061 -0.00111 -0.00003 0.00008 139 16 H 1S 0.00006 -0.00012 0.00011 -0.00037 -0.00000 140 2S 0.00071 -0.00058 0.00106 -0.00339 -0.00003 141 17 H 1S 0.00010 -0.00003 0.00024 -0.00010 -0.00000 142 2S 0.00181 0.00023 0.00218 -0.00138 -0.00002 41 42 43 44 45 41 4YY 0.00109 42 4ZZ 0.00004 0.00098 43 4XY 0.00000 -0.00000 0.00132 44 4XZ 0.00000 -0.00000 -0.00000 0.00071 45 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00105 46 4 C 1S -0.00005 0.00000 -0.00009 -0.00000 -0.00000 47 2S 0.00094 -0.00017 0.00141 0.00000 0.00000 48 2PX 0.00147 -0.00013 0.00011 0.00000 -0.00000 49 2PY -0.00126 -0.00041 0.00155 0.00000 0.00000 50 2PZ 0.00001 0.00000 0.00000 0.00034 0.00113 51 3S 0.00140 -0.00058 0.00101 0.00000 -0.00000 52 3PX 0.00107 -0.00006 -0.00004 0.00000 0.00000 53 3PY -0.00088 -0.00065 0.00021 0.00000 -0.00000 54 3PZ 0.00000 -0.00000 0.00000 0.00025 0.00066 55 4XX -0.00011 -0.00000 -0.00001 -0.00000 -0.00000 56 4YY 0.00005 -0.00002 -0.00000 -0.00000 -0.00000 57 4ZZ 0.00002 0.00001 -0.00001 -0.00000 -0.00000 58 4XY -0.00005 -0.00003 0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 60 4YZ -0.00000 -0.00000 0.00000 -0.00001 -0.00015 61 5 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 62 2S -0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX -0.00002 -0.00000 0.00003 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 -0.00000 65 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 66 3S -0.00010 0.00002 -0.00001 0.00001 -0.00000 67 3PX -0.00028 0.00002 0.00002 0.00003 0.00000 68 3PY 0.00000 0.00000 -0.00000 0.00001 0.00000 69 3PZ -0.00000 -0.00000 0.00001 -0.00001 0.00000 70 4XX 0.00000 -0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 73 4XY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 74 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 76 6 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 77 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 78 2PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 79 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 81 3S 0.00001 0.00000 -0.00000 0.00000 0.00000 82 3PX 0.00001 -0.00001 -0.00000 0.00002 0.00000 83 3PY 0.00000 0.00000 -0.00002 0.00000 -0.00000 84 3PZ 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 85 4XX -0.00000 -0.00000 0.00000 -0.00000 0.00000 86 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 89 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 91 7 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 -0.00000 93 8 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 94 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 96 2S 0.00000 0.00002 -0.00001 -0.00000 -0.00001 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 0.00010 -0.00000 -0.00000 0.00000 0.00005 100 2S 0.00068 0.00002 -0.00005 0.00000 0.00022 101 12 H 1S 0.00003 0.00001 0.00001 0.00001 0.00008 102 2S 0.00016 0.00015 -0.00004 0.00003 0.00036 103 13 Cl 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 105 2PX 0.00000 0.00000 -0.00001 -0.00000 -0.00000 106 2PY -0.00000 0.00000 -0.00001 -0.00000 -0.00000 107 2PZ 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 108 3S -0.00023 -0.00009 0.00011 0.00000 0.00000 109 3PX -0.00095 -0.00051 0.00049 0.00002 0.00000 110 3PY 0.00000 -0.00001 0.00129 0.00000 0.00000 111 3PZ -0.00000 0.00000 0.00000 0.00163 0.00007 112 4S -0.00002 0.00033 0.00001 0.00000 0.00000 113 4PX -0.00153 -0.00025 0.00010 0.00000 0.00000 114 4PY -0.00011 0.00000 0.00125 0.00000 0.00000 115 4PZ -0.00000 -0.00000 0.00000 0.00144 0.00009 116 5XX -0.00006 -0.00006 0.00004 0.00000 0.00000 117 5YY 0.00000 0.00000 0.00000 -0.00000 0.00000 118 5ZZ 0.00000 0.00001 -0.00000 0.00000 -0.00000 119 5XY 0.00000 -0.00000 -0.00001 0.00000 0.00000 120 5XZ -0.00000 0.00000 0.00000 0.00002 -0.00002 121 5YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 122 14 O 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 125 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 127 3S 0.00004 -0.00001 0.00001 0.00000 -0.00000 128 3PX 0.00001 -0.00000 -0.00007 -0.00000 -0.00000 129 3PY 0.00062 0.00004 0.00007 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 131 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00002 -0.00000 0.00000 0.00000 0.00000 133 4ZZ -0.00000 0.00000 0.00000 -0.00000 0.00000 134 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 137 15 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 138 2S -0.00007 0.00001 0.00001 0.00000 -0.00000 139 16 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 140 2S 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 141 17 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 142 2S 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 46 47 48 49 50 46 4 C 1S 2.05084 47 2S -0.01171 0.30663 48 2PX 0.00000 0.00000 0.38824 49 2PY 0.00000 0.00000 0.00000 0.38582 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.41138 51 3S -0.03461 0.22790 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09584 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09834 -0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00000 0.10761 55 4XX -0.00119 -0.00449 0.00000 0.00000 0.00000 56 4YY -0.00134 -0.00184 0.00000 0.00000 0.00000 57 4ZZ -0.00142 0.00006 0.00000 0.00000 0.00000 58 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00014 -0.00104 -0.00006 -0.00006 62 2S -0.00014 0.00364 0.02139 0.00117 0.00142 63 2PX -0.00107 0.02231 0.06336 0.00417 0.00532 64 2PY -0.00004 0.00093 0.00388 -0.00021 0.00030 65 2PZ -0.00008 0.00161 0.00557 0.00028 -0.00063 66 3S 0.00023 0.00148 0.02607 0.00167 0.00107 67 3PX -0.00144 0.01901 0.02484 0.00180 0.00313 68 3PY -0.00002 0.00053 0.00209 -0.00036 0.00038 69 3PZ -0.00014 0.00166 0.00338 0.00010 -0.00093 70 4XX -0.00010 0.00219 0.00159 0.00037 0.00060 71 4YY 0.00000 -0.00023 -0.00068 0.00002 -0.00000 72 4ZZ 0.00000 -0.00026 -0.00057 -0.00006 0.00003 73 4XY -0.00001 0.00025 0.00044 0.00066 0.00005 74 4XZ -0.00002 0.00030 0.00066 0.00005 0.00053 75 4YZ -0.00000 0.00001 0.00007 0.00001 0.00005 76 6 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 -0.00010 -0.00007 -0.00000 78 2PX 0.00000 -0.00010 -0.00023 -0.00010 0.00000 79 2PY 0.00000 -0.00007 -0.00022 -0.00007 -0.00001 80 2PZ -0.00000 0.00000 -0.00001 -0.00001 -0.00001 81 3S 0.00003 -0.00044 -0.00140 -0.00095 -0.00029 82 3PX 0.00008 -0.00112 -0.00127 -0.00034 -0.00003 83 3PY 0.00005 -0.00099 -0.00221 -0.00083 -0.00021 84 3PZ -0.00000 0.00006 -0.00014 -0.00018 -0.00018 85 4XX -0.00000 0.00001 0.00004 0.00001 -0.00000 86 4YY -0.00000 -0.00000 -0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 88 4XY -0.00000 0.00001 0.00005 0.00002 -0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 91 7 H 1S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 92 2S 0.00001 -0.00025 -0.00052 -0.00015 0.00027 93 8 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 94 2S -0.00000 0.00009 0.00029 0.00007 -0.00000 95 9 H 1S 0.00000 -0.00014 -0.00024 -0.00002 -0.00026 96 2S 0.00013 -0.00229 -0.00326 -0.00044 -0.00416 97 10 H 1S 0.00000 -0.00014 -0.00044 -0.00003 0.00000 98 2S 0.00014 -0.00220 -0.00621 -0.00047 -0.00001 99 11 H 1S -0.00170 0.02786 0.01352 0.04352 0.04072 100 2S -0.00066 0.01068 0.00846 0.02589 0.02582 101 12 H 1S -0.00166 0.02744 0.00013 0.01599 0.08056 102 2S -0.00055 0.01030 0.00008 0.00933 0.05095 103 13 Cl 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 104 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 105 2PX -0.00000 0.00000 0.00000 0.00000 -0.00000 106 2PY -0.00000 0.00000 0.00000 0.00000 -0.00000 107 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 108 3S 0.00000 -0.00003 -0.00017 -0.00001 0.00000 109 3PX 0.00000 -0.00018 -0.00074 -0.00017 0.00000 110 3PY 0.00000 -0.00005 -0.00014 -0.00001 0.00000 111 3PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00002 112 4S 0.00000 0.00007 -0.00083 -0.00017 0.00000 113 4PX 0.00011 -0.00161 -0.00561 -0.00148 0.00000 114 4PY 0.00006 -0.00088 -0.00143 0.00011 0.00000 115 4PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00028 116 5XX 0.00000 -0.00000 0.00001 0.00000 0.00000 117 5YY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 118 5ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 119 5XY -0.00000 0.00000 0.00002 0.00000 -0.00000 120 5XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 121 5YZ -0.00000 0.00000 0.00000 0.00000 0.00000 122 14 O 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 123 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 124 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00001 0.00000 128 3PX -0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY -0.00000 0.00001 0.00000 0.00004 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 132 4YY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 133 4ZZ -0.00000 0.00000 0.00000 -0.00000 0.00000 134 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 135 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 136 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 137 15 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00000 0.00000 0.00000 0.00001 0.00000 139 16 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 140 2S 0.00000 -0.00000 -0.00001 0.00001 0.00001 141 17 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 51 52 53 54 55 51 3S 0.30849 52 3PX 0.00000 0.07771 53 3PY 0.00000 0.00000 0.08381 54 3PZ 0.00000 -0.00000 -0.00000 0.08876 55 4XX -0.00364 0.00000 0.00000 0.00000 0.00113 56 4YY -0.00051 0.00000 0.00000 0.00000 -0.00002 57 4ZZ 0.00054 0.00000 0.00000 0.00000 -0.00018 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00034 -0.00125 -0.00010 -0.00008 -0.00009 62 2S 0.00161 0.01702 0.00131 0.00123 0.00205 63 2PX 0.02861 0.02388 0.00275 0.00335 0.00070 64 2PY -0.00003 0.00378 0.00051 0.00023 0.00044 65 2PZ 0.00227 0.00357 0.00000 -0.00140 0.00053 66 3S -0.01453 0.01904 0.00120 0.00050 0.00285 67 3PX 0.02059 0.00811 0.00124 0.00247 0.00060 68 3PY -0.00001 0.00282 -0.00137 0.00035 0.00033 69 3PZ 0.00208 0.00257 -0.00008 -0.00159 0.00033 70 4XX 0.00319 0.00139 0.00020 0.00042 0.00002 71 4YY -0.00086 -0.00115 -0.00013 -0.00002 0.00001 72 4ZZ -0.00096 -0.00123 -0.00001 -0.00019 -0.00005 73 4XY 0.00021 0.00006 0.00042 0.00001 -0.00005 74 4XZ 0.00016 0.00010 0.00001 0.00043 -0.00002 75 4YZ 0.00000 0.00002 0.00002 0.00004 0.00000 76 6 C 1S 0.00003 0.00009 0.00004 0.00001 -0.00000 77 2S -0.00037 -0.00146 -0.00065 -0.00004 0.00000 78 2PX -0.00232 -0.00260 -0.00058 0.00018 0.00001 79 2PY -0.00048 -0.00233 -0.00008 -0.00008 0.00001 80 2PZ 0.00015 -0.00014 -0.00026 -0.00017 0.00000 81 3S 0.00010 -0.00338 -0.00150 -0.00070 -0.00001 82 3PX -0.00462 -0.00280 0.00023 0.00017 0.00004 83 3PY -0.00126 -0.00451 -0.00047 -0.00038 0.00003 84 3PZ 0.00061 -0.00031 -0.00045 -0.00065 0.00000 85 4XX 0.00023 0.00039 0.00005 -0.00001 0.00000 86 4YY -0.00004 -0.00009 -0.00002 0.00001 0.00000 87 4ZZ -0.00009 -0.00015 0.00002 0.00000 -0.00000 88 4XY 0.00011 0.00016 0.00006 -0.00001 0.00000 89 4XZ -0.00001 -0.00000 -0.00000 0.00000 0.00000 90 4YZ -0.00000 -0.00002 -0.00000 -0.00001 0.00000 91 7 H 1S -0.00039 -0.00033 0.00024 -0.00010 -0.00000 92 2S -0.00207 -0.00159 0.00090 0.00052 -0.00004 93 8 H 1S 0.00008 0.00021 0.00001 -0.00000 -0.00000 94 2S 0.00124 0.00249 0.00032 -0.00001 0.00000 95 9 H 1S -0.00232 -0.00272 0.00011 -0.00193 -0.00001 96 2S -0.00768 -0.00741 -0.00024 -0.00775 -0.00036 97 10 H 1S -0.00313 -0.00183 0.00015 -0.00001 0.00008 98 2S -0.01041 -0.00790 0.00004 -0.00002 0.00040 99 11 H 1S 0.03594 0.00899 0.02715 0.02603 -0.00067 100 2S 0.01604 0.00865 0.02358 0.02559 -0.00077 101 12 H 1S 0.03306 0.00018 0.01126 0.05320 -0.00098 102 2S 0.00475 0.00023 0.01054 0.05231 -0.00232 103 13 Cl 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00014 -0.00000 -0.00000 -0.00000 105 2PX 0.00004 0.00017 0.00003 -0.00000 -0.00000 106 2PY 0.00006 0.00005 0.00000 -0.00000 -0.00000 107 2PZ -0.00000 0.00000 -0.00000 0.00002 0.00000 108 3S -0.00038 -0.00192 -0.00007 0.00000 0.00000 109 3PX -0.00344 -0.00536 -0.00168 0.00000 0.00008 110 3PY -0.00270 -0.00091 0.00013 0.00001 0.00001 111 3PZ 0.00001 -0.00002 0.00001 -0.00102 0.00000 112 4S 0.00127 -0.00094 -0.00015 0.00000 -0.00006 113 4PX -0.00690 -0.00862 -0.00316 0.00001 0.00043 114 4PY -0.00817 -0.00249 0.00154 0.00001 0.00012 115 4PZ 0.00004 -0.00004 0.00003 -0.00268 0.00000 116 5XX -0.00016 -0.00003 0.00002 0.00000 0.00000 117 5YY 0.00005 -0.00001 -0.00001 -0.00000 -0.00000 118 5ZZ 0.00000 -0.00004 -0.00000 0.00000 -0.00000 119 5XY 0.00001 0.00018 -0.00000 0.00000 -0.00000 120 5XZ -0.00000 0.00000 -0.00000 -0.00002 -0.00000 121 5YZ 0.00000 0.00000 -0.00000 0.00001 0.00000 122 14 O 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 123 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 124 2PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 125 2PY 0.00004 0.00002 0.00012 0.00000 0.00000 126 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 127 3S -0.00009 -0.00001 0.00012 0.00000 0.00000 128 3PX 0.00004 -0.00000 0.00008 0.00000 -0.00000 129 3PY 0.00067 0.00025 0.00156 0.00000 0.00000 130 3PZ -0.00001 0.00000 -0.00002 0.00002 -0.00000 131 4XX -0.00000 0.00000 -0.00000 -0.00000 0.00000 132 4YY 0.00001 0.00000 0.00001 -0.00000 -0.00000 133 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 134 4XY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 135 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 137 15 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 138 2S 0.00016 0.00005 0.00014 0.00000 -0.00000 139 16 H 1S 0.00001 -0.00000 0.00004 0.00001 0.00000 140 2S 0.00016 -0.00003 0.00063 0.00015 -0.00000 141 17 H 1S 0.00001 -0.00000 0.00001 0.00000 -0.00000 142 2S 0.00002 -0.00006 -0.00008 0.00003 -0.00000 56 57 58 59 60 56 4YY 0.00075 57 4ZZ -0.00005 0.00136 58 4XY -0.00000 0.00000 0.00120 59 4XZ 0.00000 -0.00000 0.00000 0.00069 60 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00157 61 5 C 1S 0.00000 0.00000 -0.00001 -0.00002 -0.00000 62 2S -0.00021 -0.00024 0.00024 0.00029 0.00001 63 2PX -0.00058 -0.00043 0.00062 0.00061 0.00004 64 2PY 0.00002 -0.00005 0.00070 0.00005 0.00003 65 2PZ -0.00000 0.00003 0.00006 0.00057 0.00004 66 3S -0.00086 -0.00071 0.00012 0.00015 0.00003 67 3PX -0.00118 -0.00062 0.00010 0.00009 0.00002 68 3PY -0.00006 -0.00013 0.00047 0.00002 0.00009 69 3PZ -0.00003 -0.00018 0.00002 0.00048 0.00001 70 4XX -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 71 4YY 0.00001 -0.00000 0.00000 -0.00002 0.00000 72 4ZZ -0.00000 0.00002 -0.00000 -0.00001 -0.00000 73 4XY 0.00000 0.00001 -0.00011 -0.00000 0.00000 74 4XZ -0.00001 -0.00000 0.00000 -0.00004 -0.00001 75 4YZ 0.00000 -0.00000 0.00001 -0.00001 0.00000 76 6 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 77 2S 0.00000 -0.00000 0.00001 0.00000 0.00000 78 2PX 0.00001 -0.00000 0.00003 0.00000 0.00000 79 2PY 0.00001 -0.00000 0.00004 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 81 3S 0.00007 -0.00003 0.00011 0.00002 0.00003 82 3PX 0.00012 -0.00006 0.00009 0.00001 0.00003 83 3PY 0.00009 -0.00003 0.00012 0.00003 0.00002 84 3PZ 0.00001 -0.00000 0.00002 -0.00001 -0.00001 85 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 86 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 87 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 88 4XY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 92 2S -0.00001 0.00005 -0.00001 -0.00002 0.00000 93 8 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 94 2S -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 95 9 H 1S -0.00000 0.00004 0.00000 0.00008 0.00001 96 2S -0.00005 0.00061 -0.00001 0.00027 0.00006 97 10 H 1S -0.00000 -0.00000 0.00003 -0.00000 0.00000 98 2S 0.00007 -0.00016 0.00018 -0.00001 0.00000 99 11 H 1S 0.00074 0.00040 0.00120 0.00103 0.00313 100 2S 0.00128 0.00013 0.00025 0.00020 0.00075 101 12 H 1S -0.00076 0.00510 0.00001 0.00004 0.00249 102 2S -0.00133 0.00483 0.00000 0.00001 0.00063 103 13 Cl 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 104 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 105 2PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 106 2PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 107 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 108 3S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 109 3PX -0.00002 -0.00000 0.00001 0.00000 -0.00000 110 3PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 111 3PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 112 4S -0.00001 0.00002 -0.00004 0.00000 -0.00000 113 4PX -0.00029 0.00002 -0.00005 0.00000 -0.00000 114 4PY -0.00001 0.00000 0.00001 0.00000 0.00000 115 4PZ 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 116 5XX -0.00000 -0.00000 0.00000 0.00000 0.00000 117 5YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 118 5ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 119 5XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 120 5XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 121 5YZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 122 14 O 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 123 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 124 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 125 2PY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 126 2PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 127 3S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 128 3PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 129 3PY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 130 3PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 131 4XX -0.00000 0.00000 -0.00000 -0.00000 0.00000 132 4YY -0.00000 0.00000 -0.00000 -0.00000 0.00000 133 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 135 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 137 15 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 138 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 139 16 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 140 2S 0.00000 -0.00000 0.00000 0.00000 -0.00001 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 61 62 63 64 65 61 5 C 1S 2.05099 62 2S -0.01171 0.30487 63 2PX 0.00000 0.00000 0.38114 64 2PY 0.00000 0.00000 -0.00000 0.39775 65 2PZ 0.00000 0.00000 0.00000 -0.00000 0.40224 66 3S -0.03396 0.22674 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.09591 -0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00000 0.10029 -0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10325 70 4XX -0.00124 -0.00361 0.00000 0.00000 0.00000 71 4YY -0.00131 -0.00204 0.00000 0.00000 0.00000 72 4ZZ -0.00139 -0.00084 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00015 -0.00011 -0.00085 -0.00027 77 2S -0.00015 0.00379 0.00242 0.01717 0.00545 78 2PX -0.00013 0.00256 -0.00075 0.00722 0.00230 79 2PY -0.00083 0.01707 0.00725 0.03357 0.01569 80 2PZ -0.00027 0.00545 0.00227 0.01563 0.00016 81 3S 0.00023 0.00150 0.00190 0.02140 0.00773 82 3PX -0.00020 0.00237 -0.00157 0.00391 0.00152 83 3PY -0.00099 0.01369 0.00509 0.00900 0.01022 84 3PZ -0.00039 0.00479 0.00138 0.00967 -0.00317 85 4XX 0.00000 -0.00022 0.00001 -0.00041 -0.00003 86 4YY -0.00005 0.00120 0.00064 -0.00051 0.00115 87 4ZZ 0.00000 -0.00015 0.00002 0.00000 -0.00019 88 4XY -0.00002 0.00041 0.00022 0.00066 0.00031 89 4XZ -0.00001 0.00012 0.00004 0.00028 -0.00000 90 4YZ -0.00005 0.00086 0.00031 0.00116 -0.00003 91 7 H 1S 0.00000 -0.00014 -0.00002 -0.00012 -0.00039 92 2S 0.00014 -0.00230 -0.00015 -0.00152 -0.00650 93 8 H 1S 0.00000 -0.00012 -0.00025 -0.00019 -0.00002 94 2S 0.00012 -0.00188 -0.00386 -0.00298 -0.00019 95 9 H 1S -0.00167 0.02702 0.00033 0.00171 0.09522 96 2S -0.00053 0.00915 0.00019 0.00111 0.06104 97 10 H 1S -0.00171 0.02807 0.03261 0.05931 0.00612 98 2S -0.00077 0.01164 0.02055 0.03741 0.00396 99 11 H 1S 0.00000 -0.00011 -0.00030 -0.00011 -0.00002 100 2S 0.00011 -0.00154 -0.00441 -0.00164 -0.00024 101 12 H 1S 0.00000 -0.00013 -0.00019 -0.00007 -0.00022 102 2S 0.00011 -0.00218 -0.00267 -0.00089 -0.00381 103 13 Cl 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 104 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 105 2PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 106 2PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 107 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 108 3S -0.00000 0.00000 0.00000 -0.00000 0.00000 109 3PX -0.00000 0.00000 0.00000 -0.00000 0.00000 110 3PY -0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 112 4S 0.00000 0.00000 0.00002 0.00000 0.00000 113 4PX -0.00000 0.00005 0.00026 0.00000 0.00001 114 4PY -0.00000 0.00000 0.00002 -0.00000 0.00000 115 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 116 5XX -0.00000 0.00000 -0.00000 -0.00000 0.00000 117 5YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 118 5ZZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 119 5XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 120 5XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 121 5YZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 122 14 O 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 123 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 124 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 -0.00000 0.00000 0.00000 129 3PY -0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 131 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 132 4YY -0.00000 0.00000 -0.00000 0.00000 -0.00000 133 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 134 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 135 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 136 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 137 15 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 138 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 139 16 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 140 2S 0.00000 -0.00001 0.00000 -0.00016 0.00009 141 17 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 142 2S -0.00000 0.00008 -0.00000 0.00035 0.00001 66 67 68 69 70 66 3S 0.28650 67 3PX 0.00000 0.07846 68 3PY 0.00000 -0.00000 0.08591 69 3PZ 0.00000 0.00000 0.00000 0.08395 70 4XX -0.00296 0.00000 0.00000 0.00000 0.00126 71 4YY -0.00139 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00039 0.00000 0.00000 0.00000 -0.00024 73 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 75 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 76 6 C 1S 0.00024 -0.00010 -0.00106 -0.00038 0.00000 77 2S 0.00144 0.00170 0.01414 0.00478 -0.00021 78 2PX 0.00401 -0.00072 0.00322 0.00145 0.00001 79 2PY 0.01946 0.00448 0.00958 0.00964 -0.00045 80 2PZ 0.00759 0.00148 0.01007 -0.00316 -0.00003 81 3S -0.01468 0.00156 0.01329 0.00611 -0.00043 82 3PX 0.00236 -0.00248 0.00103 0.00089 -0.00029 83 3PY 0.01338 0.00418 -0.00049 0.00784 -0.00058 84 3PZ 0.00612 0.00133 0.00716 -0.00496 -0.00004 85 4XX -0.00076 -0.00025 -0.00048 -0.00011 0.00002 86 4YY 0.00218 0.00050 -0.00021 0.00092 -0.00001 87 4ZZ -0.00051 -0.00004 -0.00015 -0.00058 -0.00002 88 4XY 0.00020 0.00021 0.00008 0.00008 -0.00000 89 4XZ 0.00007 0.00005 0.00006 -0.00000 0.00000 90 4YZ 0.00053 0.00008 0.00016 0.00005 -0.00003 91 7 H 1S -0.00257 -0.00028 -0.00168 -0.00274 -0.00000 92 2S -0.00853 -0.00046 -0.00417 -0.01163 -0.00018 93 8 H 1S -0.00236 -0.00132 -0.00110 -0.00029 0.00004 94 2S -0.00750 -0.00555 -0.00490 -0.00071 0.00061 95 9 H 1S 0.03787 0.00015 0.00119 0.06075 -0.00101 96 2S 0.01699 0.00007 0.00132 0.05964 -0.00254 97 10 H 1S 0.03342 0.02080 0.03719 0.00354 -0.00005 98 2S 0.01259 0.01997 0.03548 0.00375 0.00028 99 11 H 1S -0.00258 -0.00259 -0.00008 -0.00006 0.00003 100 2S -0.00858 -0.00885 -0.00036 -0.00020 -0.00001 101 12 H 1S -0.00120 -0.00131 -0.00125 -0.00103 -0.00001 102 2S -0.00174 -0.00321 -0.00376 -0.00535 -0.00042 103 13 Cl 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 104 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 105 2PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 106 2PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 108 3S 0.00001 0.00004 -0.00000 0.00000 0.00000 109 3PX 0.00007 0.00028 -0.00001 0.00001 -0.00000 110 3PY 0.00001 0.00003 -0.00000 0.00000 -0.00000 111 3PZ -0.00000 -0.00001 -0.00000 0.00000 -0.00000 112 4S -0.00002 0.00010 0.00002 0.00000 0.00000 113 4PX 0.00072 0.00213 0.00000 0.00005 -0.00000 114 4PY 0.00016 0.00027 -0.00002 0.00001 -0.00000 115 4PZ -0.00007 -0.00009 -0.00003 0.00009 0.00000 116 5XX 0.00000 0.00000 -0.00000 0.00000 -0.00000 117 5YY -0.00000 -0.00000 0.00000 -0.00000 0.00000 118 5ZZ -0.00000 0.00000 0.00000 -0.00000 0.00000 119 5XY -0.00000 -0.00000 0.00000 -0.00000 0.00000 120 5XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 121 5YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 122 14 O 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 123 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 124 2PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 125 2PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 126 2PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 127 3S 0.00000 0.00001 -0.00002 0.00000 -0.00000 128 3PX -0.00001 -0.00002 -0.00001 0.00000 -0.00000 129 3PY 0.00002 -0.00000 -0.00006 0.00000 0.00000 130 3PZ -0.00000 -0.00001 -0.00002 0.00002 0.00000 131 4XX 0.00000 0.00000 -0.00000 -0.00000 0.00000 132 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 133 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 134 4XY -0.00000 0.00000 -0.00000 -0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 136 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 137 15 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 138 2S -0.00001 -0.00002 0.00001 -0.00000 0.00000 139 16 H 1S -0.00024 0.00000 -0.00049 -0.00006 0.00000 140 2S -0.00204 0.00000 -0.00272 0.00026 -0.00000 141 17 H 1S 0.00008 -0.00000 0.00022 0.00002 0.00000 142 2S 0.00137 -0.00003 0.00314 0.00020 -0.00000 71 72 73 74 75 71 4YY 0.00121 72 4ZZ -0.00022 0.00205 73 4XY -0.00000 0.00000 0.00134 74 4XZ 0.00000 -0.00000 -0.00000 0.00045 75 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00056 76 6 C 1S -0.00005 0.00000 -0.00002 -0.00001 -0.00005 77 2S 0.00117 -0.00014 0.00043 0.00013 0.00084 78 2PX 0.00056 -0.00000 0.00024 0.00003 0.00030 79 2PY -0.00031 0.00002 0.00058 0.00034 0.00111 80 2PZ 0.00115 -0.00019 0.00030 -0.00001 -0.00003 81 3S 0.00180 -0.00055 0.00028 0.00008 0.00053 82 3PX 0.00040 -0.00001 0.00025 0.00003 0.00008 83 3PY -0.00000 -0.00021 0.00008 0.00010 0.00014 84 3PZ 0.00085 -0.00059 0.00009 0.00001 0.00003 85 4XX -0.00002 -0.00002 -0.00001 0.00000 -0.00002 86 4YY 0.00008 -0.00010 -0.00007 0.00000 -0.00004 87 4ZZ -0.00010 0.00003 -0.00001 0.00000 0.00000 88 4XY -0.00005 -0.00001 -0.00002 0.00000 0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00002 0.00000 0.00002 0.00000 0.00000 91 7 H 1S -0.00002 0.00009 -0.00000 0.00001 0.00004 92 2S -0.00040 0.00107 -0.00001 0.00001 0.00008 93 8 H 1S -0.00000 -0.00001 0.00006 0.00000 -0.00000 94 2S -0.00018 -0.00019 0.00023 -0.00001 -0.00003 95 9 H 1S -0.00098 0.00762 -0.00000 0.00008 0.00026 96 2S -0.00258 0.00704 0.00000 0.00002 0.00004 97 10 H 1S 0.00234 -0.00092 0.00361 0.00030 0.00056 98 2S 0.00291 -0.00236 0.00076 0.00006 0.00011 99 11 H 1S 0.00001 -0.00000 0.00005 0.00001 0.00000 100 2S 0.00027 -0.00011 0.00017 0.00006 0.00002 101 12 H 1S -0.00000 0.00003 0.00002 0.00005 0.00001 102 2S -0.00008 0.00063 0.00004 0.00019 0.00005 103 13 Cl 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 104 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 -0.00000 0.00000 106 2PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 108 3S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 109 3PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 110 3PY -0.00000 -0.00000 0.00000 0.00000 0.00000 111 3PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 112 4S -0.00000 -0.00000 -0.00000 0.00000 0.00000 113 4PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 114 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 115 4PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 116 5XX 0.00000 0.00000 0.00000 -0.00000 -0.00000 117 5YY -0.00000 0.00000 -0.00000 0.00000 0.00000 118 5ZZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 119 5XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 120 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 122 14 O 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 123 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 124 2PX 0.00000 -0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 127 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 -0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00000 0.00000 0.00000 0.00000 130 3PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 131 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 132 4YY 0.00000 0.00000 -0.00000 0.00000 -0.00000 133 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 134 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 135 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 137 15 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 138 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 139 16 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00005 0.00003 -0.00000 0.00000 -0.00000 141 17 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 142 2S -0.00001 0.00000 -0.00000 -0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05092 77 2S -0.01165 0.30426 78 2PX 0.00000 0.00000 0.40110 79 2PY 0.00000 0.00000 0.00000 0.37965 80 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.40165 81 3S -0.03393 0.22587 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.10158 0.00000 -0.00000 83 3PY 0.00000 0.00000 0.00000 0.09476 -0.00000 84 3PZ 0.00000 0.00000 -0.00000 0.00000 0.10343 85 4XX -0.00140 -0.00042 0.00000 0.00000 0.00000 86 4YY -0.00115 -0.00514 0.00000 0.00000 0.00000 87 4ZZ -0.00139 -0.00086 0.00000 0.00000 0.00000 88 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00167 0.02700 0.00058 0.00150 0.09517 92 2S -0.00054 0.00938 0.00040 0.00092 0.06091 93 8 H 1S -0.00171 0.02807 0.09045 0.00294 0.00479 94 2S -0.00078 0.01173 0.05698 0.00187 0.00312 95 9 H 1S 0.00000 -0.00014 -0.00001 -0.00013 -0.00039 96 2S 0.00014 -0.00227 -0.00021 -0.00150 -0.00652 97 10 H 1S 0.00000 -0.00012 -0.00000 -0.00045 -0.00001 98 2S 0.00012 -0.00191 -0.00007 -0.00681 -0.00015 99 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00000 0.00008 0.00013 0.00021 0.00001 101 12 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 102 2S 0.00000 0.00000 0.00001 -0.00015 0.00008 103 13 Cl 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 105 2PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 106 2PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 107 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 108 3S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 109 3PX -0.00000 0.00000 0.00000 -0.00000 0.00000 110 3PY -0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 112 4S 0.00000 0.00000 0.00000 0.00000 0.00000 113 4PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 114 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 115 4PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 116 5XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 117 5YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 118 5ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 119 5XY -0.00000 0.00000 0.00000 -0.00000 0.00000 120 5XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 121 5YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 122 14 O 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 123 2S -0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 127 3S -0.00000 0.00000 0.00001 0.00001 0.00000 128 3PX -0.00000 0.00000 0.00002 0.00001 0.00000 129 3PY -0.00000 0.00000 0.00001 0.00000 0.00000 130 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 132 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 133 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 134 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 135 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 136 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 137 15 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 138 2S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 139 16 H 1S 0.00000 -0.00013 -0.00001 -0.00022 -0.00023 140 2S 0.00011 -0.00211 -0.00022 -0.00301 -0.00404 141 17 H 1S 0.00000 -0.00011 -0.00003 -0.00039 -0.00001 142 2S 0.00011 -0.00149 -0.00042 -0.00564 -0.00016 81 82 83 84 85 81 3S 0.29015 82 3PX 0.00000 0.08884 83 3PY 0.00000 0.00000 0.07716 84 3PZ 0.00000 0.00000 0.00000 0.08485 85 4XX -0.00006 0.00000 0.00000 0.00000 0.00178 86 4YY -0.00422 0.00000 0.00000 0.00000 -0.00012 87 4ZZ 0.00021 0.00000 0.00000 0.00000 -0.00028 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 90 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 91 7 H 1S 0.03739 0.00043 0.00092 0.06100 -0.00094 92 2S 0.01605 0.00053 0.00087 0.05994 -0.00276 93 8 H 1S 0.03328 0.05713 0.00176 0.00273 0.00659 94 2S 0.01335 0.05431 0.00168 0.00296 0.00607 95 9 H 1S -0.00269 -0.00021 -0.00180 -0.00279 -0.00000 96 2S -0.00925 -0.00070 -0.00417 -0.01194 -0.00018 97 10 H 1S -0.00232 -0.00002 -0.00249 -0.00025 -0.00000 98 2S -0.00753 -0.00005 -0.01059 -0.00061 -0.00009 99 11 H 1S 0.00009 0.00007 0.00016 0.00003 -0.00000 100 2S 0.00148 0.00127 0.00188 0.00024 -0.00001 101 12 H 1S -0.00027 -0.00024 -0.00029 -0.00004 0.00000 102 2S -0.00237 -0.00150 -0.00143 0.00031 -0.00002 103 13 Cl 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 104 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 105 2PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 106 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 108 3S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 109 3PX 0.00000 -0.00001 -0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 -0.00000 111 3PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 112 4S -0.00001 -0.00002 0.00000 0.00000 0.00000 113 4PX 0.00002 -0.00016 -0.00001 0.00001 0.00000 114 4PY 0.00001 0.00000 0.00001 0.00000 0.00000 115 4PZ -0.00001 -0.00004 -0.00000 0.00003 -0.00000 116 5XX 0.00000 0.00000 -0.00000 0.00000 -0.00000 117 5YY -0.00000 -0.00000 0.00000 -0.00000 0.00000 118 5ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 119 5XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 120 5XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 121 5YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 122 14 O 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 123 2S 0.00002 0.00002 0.00002 0.00000 -0.00000 124 2PX 0.00003 0.00004 0.00004 0.00000 -0.00000 125 2PY -0.00001 -0.00002 0.00001 0.00000 -0.00000 126 2PZ -0.00000 -0.00001 0.00000 0.00000 -0.00000 127 3S 0.00031 0.00055 0.00034 0.00004 -0.00000 128 3PX 0.00040 0.00047 0.00035 0.00005 -0.00000 129 3PY -0.00012 -0.00021 0.00007 0.00002 -0.00000 130 3PZ -0.00009 -0.00019 0.00002 0.00007 -0.00000 131 4XX -0.00001 -0.00002 -0.00001 -0.00000 0.00000 132 4YY -0.00000 -0.00000 0.00000 0.00000 -0.00000 133 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 136 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 137 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 138 2S -0.00005 -0.00012 -0.00005 -0.00000 0.00000 139 16 H 1S -0.00133 0.00023 -0.00256 -0.00139 -0.00001 140 2S -0.00140 0.00113 -0.00709 -0.00601 -0.00031 141 17 H 1S -0.00249 -0.00050 -0.00241 -0.00005 -0.00000 142 2S -0.00839 -0.00182 -0.00757 -0.00010 -0.00014 86 87 88 89 90 86 4YY 0.00145 87 4ZZ -0.00018 0.00207 88 4XY -0.00000 0.00000 0.00085 89 4XZ 0.00000 -0.00000 -0.00000 0.00031 90 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00067 91 7 H 1S -0.00105 0.00763 0.00000 0.00007 0.00025 92 2S -0.00237 0.00705 -0.00000 0.00001 0.00005 93 8 H 1S -0.00101 -0.00093 0.00052 0.00065 0.00002 94 2S -0.00214 -0.00245 0.00011 0.00012 0.00000 95 9 H 1S -0.00001 0.00009 -0.00000 0.00000 0.00004 96 2S -0.00040 0.00108 -0.00001 0.00001 0.00008 97 10 H 1S 0.00010 -0.00001 0.00001 0.00000 -0.00000 98 2S 0.00071 -0.00019 0.00004 0.00000 -0.00005 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 -0.00002 0.00003 -0.00001 0.00000 -0.00000 103 13 Cl 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 104 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 105 2PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 106 2PY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 107 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 108 3S -0.00000 -0.00000 0.00000 0.00000 -0.00000 109 3PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 110 3PY -0.00000 0.00000 0.00000 0.00000 -0.00000 111 3PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 112 4S -0.00000 -0.00000 0.00000 0.00000 0.00000 113 4PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 114 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 115 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 116 5XX 0.00000 0.00000 -0.00000 0.00000 -0.00000 117 5YY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 118 5ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 119 5XY 0.00000 0.00000 0.00000 0.00000 -0.00000 120 5XZ -0.00000 0.00000 0.00000 0.00000 0.00000 121 5YZ -0.00000 0.00000 0.00000 0.00000 0.00000 122 14 O 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 -0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 126 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 127 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 -0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 131 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 132 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 133 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 134 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 137 15 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 138 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 139 16 H 1S 0.00001 0.00003 -0.00000 0.00001 0.00006 140 2S -0.00013 0.00065 -0.00004 0.00002 0.00020 141 17 H 1S 0.00009 -0.00000 0.00000 0.00000 0.00001 142 2S 0.00062 -0.00010 -0.00005 0.00001 0.00006 91 92 93 94 95 91 7 H 1S 0.21385 92 2S 0.11098 0.15278 93 8 H 1S -0.00047 -0.00721 0.21475 94 2S -0.00692 -0.01989 0.11013 0.14732 95 9 H 1S 0.00000 0.00043 -0.00001 -0.00046 0.21387 96 2S 0.00043 0.00487 -0.00052 -0.00267 0.11111 97 10 H 1S -0.00001 -0.00050 -0.00001 -0.00047 -0.00047 98 2S -0.00045 -0.00252 -0.00047 -0.00221 -0.00689 99 11 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 100 2S 0.00001 0.00005 -0.00000 -0.00011 -0.00081 101 12 H 1S -0.00000 0.00022 0.00000 -0.00000 0.00000 102 2S 0.00027 0.00263 -0.00000 -0.00017 0.00039 103 13 Cl 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 104 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 -0.00000 0.00000 106 2PY -0.00000 0.00000 0.00000 0.00000 -0.00000 107 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 108 3S -0.00000 -0.00000 0.00000 0.00000 -0.00000 109 3PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 110 3PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 111 3PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 112 4S -0.00000 -0.00001 0.00000 0.00000 -0.00000 113 4PX -0.00000 -0.00005 0.00000 0.00001 -0.00000 114 4PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 115 4PZ 0.00000 -0.00002 -0.00000 -0.00000 0.00000 116 5XX 0.00000 0.00000 -0.00000 -0.00000 0.00000 117 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 5ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 119 5XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 120 5XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 121 5YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 122 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 124 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 125 2PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 126 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 127 3S -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 128 3PX -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 129 3PY -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 130 3PZ 0.00000 0.00003 -0.00000 -0.00000 -0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 135 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 137 15 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 139 16 H 1S 0.00000 0.00038 -0.00001 -0.00071 -0.00000 140 2S 0.00039 0.00428 -0.00088 -0.00299 0.00028 141 17 H 1S -0.00001 -0.00086 -0.00000 -0.00019 0.00000 142 2S -0.00071 -0.00354 -0.00018 -0.00133 0.00001 96 97 98 99 100 96 2S 0.15358 97 10 H 1S -0.00716 0.21464 98 2S -0.01954 0.11008 0.14728 99 11 H 1S -0.00097 -0.00000 -0.00023 0.21384 100 2S -0.00414 -0.00014 -0.00114 0.10795 0.14580 101 12 H 1S 0.00039 -0.00002 -0.00072 -0.00048 -0.00777 102 2S 0.00445 -0.00090 -0.00290 -0.00782 -0.02444 103 13 Cl 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00000 107 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 108 3S -0.00000 -0.00000 -0.00000 -0.00001 -0.00022 109 3PX -0.00000 -0.00000 -0.00000 -0.00003 -0.00087 110 3PY -0.00000 -0.00000 -0.00000 -0.00001 0.00029 111 3PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00032 112 4S -0.00001 -0.00000 -0.00001 0.00005 0.00037 113 4PX -0.00006 -0.00000 -0.00010 -0.00047 -0.00179 114 4PY 0.00000 -0.00000 -0.00002 -0.00017 0.00142 115 4PZ 0.00001 -0.00000 -0.00000 0.00001 0.00141 116 5XX -0.00000 0.00000 0.00000 -0.00000 -0.00006 117 5YY 0.00000 -0.00000 -0.00000 0.00000 0.00003 118 5ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 119 5XY 0.00000 0.00000 0.00000 0.00000 -0.00001 120 5XZ 0.00000 0.00000 0.00000 -0.00000 -0.00003 121 5YZ -0.00000 -0.00000 -0.00000 0.00000 0.00001 122 14 O 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 124 2PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 125 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 126 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 0.00000 0.00000 -0.00000 -0.00000 128 3PX -0.00001 0.00000 0.00000 0.00000 -0.00000 129 3PY -0.00001 0.00000 0.00000 -0.00000 -0.00003 130 3PZ -0.00001 0.00000 0.00000 0.00000 0.00001 131 4XX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 132 4YY 0.00000 -0.00000 -0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 136 4YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 137 15 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 138 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 139 16 H 1S 0.00023 0.00000 -0.00000 0.00000 0.00000 140 2S 0.00263 -0.00000 -0.00016 0.00000 0.00010 141 17 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 142 2S 0.00008 -0.00000 -0.00012 -0.00000 -0.00001 101 102 103 104 105 101 12 H 1S 0.21381 102 2S 0.10959 0.15134 103 13 Cl 1S -0.00000 -0.00000 2.16070 104 2S 0.00000 0.00000 -0.16507 2.38856 105 2PX 0.00000 0.00000 0.00000 0.00000 2.07839 106 2PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 107 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 108 3S -0.00000 0.00000 0.00054 -0.15038 0.00000 109 3PX -0.00000 -0.00002 0.00000 0.00000 -0.07580 110 3PY -0.00000 0.00008 0.00000 0.00000 0.00000 111 3PZ -0.00000 0.00017 0.00000 0.00000 -0.00000 112 4S 0.00006 0.00036 0.00232 -0.07368 0.00000 113 4PX 0.00006 0.00057 0.00000 0.00000 -0.00787 114 4PY -0.00001 0.00053 0.00000 0.00000 0.00000 115 4PZ 0.00001 0.00116 0.00000 0.00000 -0.00000 116 5XX -0.00000 -0.00003 0.00006 -0.00495 0.00000 117 5YY 0.00000 0.00001 0.00006 -0.00399 0.00000 118 5ZZ 0.00000 0.00001 0.00006 -0.00365 0.00000 119 5XY -0.00000 -0.00001 0.00000 -0.00000 0.00000 120 5XZ -0.00000 -0.00003 -0.00000 0.00000 0.00000 121 5YZ 0.00000 0.00001 -0.00000 0.00000 0.00000 122 14 O 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 123 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 124 2PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 125 2PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 127 3S -0.00000 -0.00001 0.00000 -0.00000 -0.00000 128 3PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 129 3PY -0.00000 -0.00004 -0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00004 -0.00000 -0.00000 -0.00000 131 4XX 0.00000 0.00000 -0.00000 0.00000 -0.00000 132 4YY 0.00000 0.00000 -0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 135 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 136 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 137 15 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 138 2S -0.00000 -0.00001 -0.00000 0.00001 -0.00000 139 16 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 140 2S -0.00000 -0.00006 -0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 142 2S 0.00000 0.00010 -0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 2.12455 107 2PZ 0.00000 2.12605 108 3S 0.00000 0.00000 1.21798 109 3PX 0.00000 -0.00000 0.00000 0.74563 110 3PY -0.11496 -0.00000 0.00000 -0.00000 1.05312 111 3PZ -0.00000 -0.11617 0.00000 0.00000 0.00000 112 4S 0.00000 0.00000 0.43104 0.00000 0.00000 113 4PX 0.00000 -0.00000 0.00000 0.15602 -0.00000 114 4PY -0.01687 -0.00000 0.00000 -0.00000 0.35097 115 4PZ -0.00000 -0.01753 0.00000 0.00000 0.00000 116 5XX 0.00000 0.00000 -0.00171 0.00000 0.00000 117 5YY 0.00000 0.00000 -0.01296 0.00000 0.00000 118 5ZZ 0.00000 0.00000 -0.01544 0.00000 0.00000 119 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 5XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 121 5YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 122 14 O 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 124 2PX 0.00000 0.00000 -0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00000 -0.00000 -0.00001 -0.00002 126 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 127 3S 0.00000 -0.00000 0.00004 -0.00004 -0.00056 128 3PX 0.00001 0.00000 -0.00015 0.00011 -0.00105 129 3PY 0.00001 -0.00000 -0.00026 -0.00035 -0.00088 130 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 131 4XX 0.00000 0.00000 -0.00000 0.00000 -0.00000 132 4YY 0.00000 0.00000 -0.00000 -0.00001 -0.00000 133 4ZZ -0.00000 0.00000 0.00000 -0.00000 0.00000 134 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 135 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 137 15 H 1S -0.00000 -0.00000 -0.00003 0.00002 0.00005 138 2S -0.00013 -0.00000 0.00016 -0.00006 0.00683 139 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 140 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 141 17 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 142 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 112 113 114 115 111 3PZ 1.05784 112 4S 0.00000 0.27048 113 4PX 0.00000 0.00000 0.09293 114 4PY 0.00000 0.00000 -0.00000 0.30448 115 4PZ 0.36728 0.00000 0.00000 0.00000 0.33343 116 5XX 0.00000 -0.00985 0.00000 0.00000 0.00000 117 5YY 0.00000 -0.00071 0.00000 0.00000 0.00000 118 5ZZ 0.00000 -0.00195 0.00000 0.00000 0.00000 119 5XY 0.00000 -0.00000 0.00000 0.00000 0.00000 120 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 5YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 122 14 O 1S 0.00000 0.00000 0.00001 0.00002 0.00000 123 2S -0.00000 -0.00002 -0.00011 -0.00031 -0.00000 124 2PX -0.00000 0.00010 0.00012 -0.00046 -0.00000 125 2PY -0.00000 0.00018 -0.00001 -0.00022 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00001 0.00024 127 3S -0.00000 -0.00040 -0.00079 -0.00384 0.00000 128 3PX -0.00001 0.00040 0.00036 -0.00344 -0.00002 129 3PY 0.00000 0.00123 -0.00002 -0.00067 0.00003 130 3PZ 0.00014 0.00003 0.00002 0.00004 0.00218 131 4XX -0.00000 0.00002 0.00006 -0.00003 -0.00000 132 4YY -0.00000 0.00001 -0.00005 0.00000 -0.00000 133 4ZZ -0.00000 -0.00000 -0.00001 0.00003 0.00000 134 4XY -0.00000 0.00001 0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 136 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 137 15 H 1S 0.00000 0.00082 0.00042 0.00151 0.00002 138 2S 0.00005 0.00219 0.00031 0.01512 0.00012 139 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 140 2S 0.00000 -0.00002 -0.00012 -0.00003 0.00008 141 17 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 142 2S 0.00000 -0.00001 -0.00009 -0.00004 0.00003 116 117 118 119 120 116 5XX 0.00762 117 5YY -0.00046 0.00153 118 5ZZ -0.00044 0.00045 0.00160 119 5XY 0.00000 -0.00000 -0.00000 0.00158 120 5XZ -0.00000 0.00000 -0.00000 -0.00000 0.00273 121 5YZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 122 14 O 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 123 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 124 2PX -0.00000 0.00000 -0.00000 0.00000 0.00000 125 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 126 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 127 3S 0.00001 -0.00001 0.00000 -0.00001 -0.00000 128 3PX -0.00001 0.00002 -0.00000 -0.00000 0.00000 129 3PY -0.00004 0.00004 -0.00001 -0.00003 -0.00000 130 3PZ -0.00000 0.00000 0.00000 -0.00000 -0.00002 131 4XX -0.00000 0.00000 -0.00000 -0.00000 0.00000 132 4YY -0.00000 0.00000 -0.00000 0.00000 0.00000 133 4ZZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 134 4XY -0.00000 0.00000 -0.00000 0.00000 -0.00000 135 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 136 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 137 15 H 1S -0.00000 0.00001 -0.00000 -0.00000 -0.00000 138 2S -0.00007 0.00013 -0.00004 0.00001 -0.00000 139 16 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 140 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 141 17 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 142 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 121 122 123 124 125 121 5YZ 0.00014 122 14 O 1S 0.00000 2.07429 123 2S -0.00000 -0.04124 0.50178 124 2PX 0.00000 0.00000 0.00000 0.57387 125 2PY 0.00000 0.00000 0.00000 0.00000 0.65548 126 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 127 3S -0.00000 -0.03904 0.43795 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.15598 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.21553 130 3PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 131 4XX 0.00000 -0.00074 0.00672 0.00000 0.00000 132 4YY 0.00000 -0.00042 -0.00504 0.00000 0.00000 133 4ZZ 0.00000 -0.00040 -0.00548 0.00000 0.00000 134 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 135 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 137 15 H 1S 0.00000 -0.00108 0.01824 0.08103 0.00689 138 2S 0.00000 0.00092 -0.01280 0.01927 0.00112 139 16 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 140 2S -0.00000 -0.00000 0.00012 0.00012 -0.00002 141 17 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 142 2S -0.00000 -0.00001 0.00010 -0.00000 0.00001 126 127 128 129 130 126 2PZ 0.80035 127 3S 0.00000 0.69851 128 3PX -0.00000 0.00000 0.17030 129 3PY 0.00000 0.00000 0.00000 0.28418 130 3PZ 0.29515 0.00000 -0.00000 0.00000 0.43628 131 4XX 0.00000 0.00659 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.01155 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00655 0.00000 0.00000 0.00000 134 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 15 H 1S 0.00005 0.01269 0.09081 0.01107 0.00004 138 2S 0.00003 -0.04592 0.03339 0.00328 0.00005 139 16 H 1S -0.00000 -0.00002 -0.00009 -0.00001 -0.00007 140 2S 0.00008 0.00068 0.00045 -0.00014 0.00073 141 17 H 1S -0.00000 -0.00020 -0.00033 0.00000 -0.00008 142 2S 0.00025 0.00074 -0.00002 0.00005 0.00156 131 132 133 134 135 131 4XX 0.00250 132 4YY -0.00021 0.00289 133 4ZZ -0.00006 -0.00012 0.00056 134 4XY 0.00000 0.00000 -0.00000 0.00183 135 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00029 136 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 137 15 H 1S 0.00945 0.00049 -0.00075 0.00279 0.00001 138 2S 0.00348 0.00026 -0.00012 0.00022 0.00000 139 16 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 140 2S -0.00005 0.00001 0.00001 -0.00000 -0.00000 141 17 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 142 2S -0.00004 -0.00004 -0.00000 0.00000 -0.00001 136 137 138 139 140 136 4YZ 0.00169 137 15 H 1S 0.00000 0.18956 138 2S 0.00000 0.04910 0.04616 139 16 H 1S -0.00000 0.00000 -0.00001 0.21294 140 2S -0.00000 -0.00001 -0.00021 0.10636 0.14439 141 17 H 1S 0.00000 0.00000 0.00001 -0.00045 -0.00707 142 2S 0.00000 -0.00002 -0.00012 -0.00690 -0.02139 141 142 141 17 H 1S 0.21296 142 2S 0.10582 0.14622 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.68072 3 2PX 0.68042 4 2PY 0.71774 5 2PZ 0.72478 6 3S 0.60112 7 3PX 0.25461 8 3PY 0.29385 9 3PZ 0.35048 10 4XX -0.00176 11 4YY 0.00138 12 4ZZ 0.00592 13 4XY 0.00586 14 4XZ 0.00516 15 4YZ 0.01020 16 2 C 1S 1.99194 17 2S 0.71453 18 2PX 0.71431 19 2PY 0.69929 20 2PZ 0.59476 21 3S 0.37581 22 3PX 0.09638 23 3PY 0.04588 24 3PZ 0.36379 25 4XX 0.00163 26 4YY 0.00836 27 4ZZ -0.02647 28 4XY 0.02181 29 4XZ 0.00673 30 4YZ 0.01792 31 3 C 1S 1.99187 32 2S 0.70081 33 2PX 0.54481 34 2PY 0.77047 35 2PZ 0.69875 36 3S 0.51922 37 3PX 0.18656 38 3PY 0.23480 39 3PZ 0.49970 40 4XX 0.00969 41 4YY 0.00683 42 4ZZ -0.02495 43 4XY 0.01248 44 4XZ 0.00505 45 4YZ 0.00819 46 4 C 1S 1.99215 47 2S 0.68189 48 2PX 0.69406 49 2PY 0.69378 50 2PZ 0.72492 51 3S 0.59394 52 3PX 0.24486 53 3PY 0.29597 54 3PZ 0.33779 55 4XX -0.00458 56 4YY -0.00068 57 4ZZ 0.00555 58 4XY 0.01026 59 4XZ 0.00540 60 4YZ 0.01177 61 5 C 1S 1.99212 62 2S 0.67904 63 2PX 0.68406 64 2PY 0.70774 65 2PZ 0.71303 66 3S 0.60335 67 3PX 0.26753 68 3PY 0.28519 69 3PZ 0.31665 70 4XX -0.00209 71 4YY 0.00100 72 4ZZ 0.00722 73 4XY 0.01065 74 4XZ 0.00409 75 4YZ 0.00484 76 6 C 1S 1.99211 77 2S 0.67842 78 2PX 0.71218 79 2PY 0.68319 80 2PZ 0.71242 81 3S 0.60223 82 3PX 0.31128 83 3PY 0.24068 84 3PZ 0.31488 85 4XX 0.00697 86 4YY -0.00491 87 4ZZ 0.00725 88 4XY 0.00766 89 4XZ 0.00256 90 4YZ 0.00622 91 7 H 1S 0.52929 92 2S 0.32171 93 8 H 1S 0.53025 94 2S 0.32192 95 9 H 1S 0.52938 96 2S 0.32188 97 10 H 1S 0.52998 98 2S 0.32169 99 11 H 1S 0.52729 100 2S 0.31086 101 12 H 1S 0.52705 102 2S 0.31201 103 13 Cl 1S 1.99865 104 2S 1.98797 105 2PX 1.98860 106 2PY 1.99201 107 2PZ 1.99241 108 3S 1.45969 109 3PX 0.99860 110 3PY 1.30319 111 3PZ 1.30654 112 4S 0.53610 113 4PX 0.26080 114 4PY 0.63188 115 4PZ 0.65335 116 5XX 0.01258 117 5YY -0.01870 118 5ZZ -0.02243 119 5XY 0.00455 120 5XZ 0.00742 121 5YZ 0.00035 122 14 O 1S 1.99227 123 2S 0.89815 124 2PX 0.86469 125 2PY 0.96028 126 2PZ 1.10882 127 3S 0.99935 128 3PX 0.46432 129 3PY 0.59322 130 3PZ 0.73648 131 4XX 0.02600 132 4YY -0.00147 133 4ZZ -0.01373 134 4XY 0.00802 135 4XZ 0.00079 136 4YZ 0.00488 137 15 H 1S 0.46273 138 2S 0.10547 139 16 H 1S 0.52508 140 2S 0.30555 141 17 H 1S 0.52557 142 2S 0.30848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.108779 0.387087 -0.071298 -0.019855 -0.038696 0.350942 2 C 0.387087 4.542911 0.604908 -0.019453 -0.013377 -0.031281 3 C -0.071298 0.604908 5.288710 0.344889 -0.034920 -0.006730 4 C -0.019855 -0.019453 0.344889 5.046967 0.362506 -0.040838 5 C -0.038696 -0.013377 -0.034920 0.362506 5.010020 0.368263 6 C 0.350942 -0.031281 -0.006730 -0.040838 0.368263 5.015789 7 H -0.038537 -0.002979 0.000285 -0.003493 -0.042369 0.378722 8 H -0.031283 0.004339 0.000306 0.004765 -0.032585 0.372199 9 H -0.002619 -0.000388 -0.001469 -0.040004 0.379491 -0.043897 10 H 0.004739 0.000491 0.004584 -0.031861 0.371531 -0.032742 11 H -0.000195 0.001160 -0.038977 0.373756 -0.031052 0.005618 12 H 0.001171 -0.004275 -0.039775 0.365842 -0.028376 -0.005926 13 Cl 0.004925 -0.067049 0.192264 -0.060321 0.004094 -0.000175 14 O -0.060301 0.316114 -0.067876 0.002888 -0.000098 0.002251 15 H 0.006913 -0.023503 -0.011226 0.000382 -0.000017 -0.000251 16 H 0.358921 -0.032573 -0.002679 0.000980 -0.005403 -0.027803 17 H 0.361946 -0.035479 0.003293 -0.000085 0.005408 -0.031013 7 8 9 10 11 12 1 C -0.038537 -0.031283 -0.002619 0.004739 -0.000195 0.001171 2 C -0.002979 0.004339 -0.000388 0.000491 0.001160 -0.004275 3 C 0.000285 0.000306 -0.001469 0.004584 -0.038977 -0.039775 4 C -0.003493 0.004765 -0.040004 -0.031861 0.373756 0.365842 5 C -0.042369 -0.032585 0.379491 0.371531 -0.031052 -0.028376 6 C 0.378722 0.372199 -0.043897 -0.032742 0.005618 -0.005926 7 H 0.588607 -0.034482 0.005739 -0.003486 0.000055 0.003119 8 H -0.034482 0.582332 -0.003649 -0.003152 -0.000118 -0.000175 9 H 0.005739 -0.003649 0.589684 -0.034055 -0.005932 0.005238 10 H -0.003486 -0.003152 -0.034055 0.582075 -0.001507 -0.004534 11 H 0.000055 -0.000118 -0.005932 -0.001507 0.575537 -0.040515 12 H 0.003119 -0.000175 0.005238 -0.004534 -0.040515 0.584345 13 Cl -0.000089 0.000008 -0.000058 -0.000135 0.000258 0.002905 14 O -0.000015 -0.000047 -0.000041 0.000001 -0.000025 -0.000024 15 H -0.000001 0.000004 0.000000 -0.000000 -0.000004 -0.000007 16 H 0.005051 -0.004597 0.003137 -0.000160 0.000105 -0.000063 17 H -0.005128 -0.001699 0.000082 -0.000120 -0.000012 0.000107 13 14 15 16 17 1 C 0.004925 -0.060301 0.006913 0.358921 0.361946 2 C -0.067049 0.316114 -0.023503 -0.032573 -0.035479 3 C 0.192264 -0.067876 -0.011226 -0.002679 0.003293 4 C -0.060321 0.002888 0.000382 0.000980 -0.000085 5 C 0.004094 -0.000098 -0.000017 -0.005403 0.005408 6 C -0.000175 0.002251 -0.000251 -0.027803 -0.031013 7 H -0.000089 -0.000015 -0.000001 0.005051 -0.005128 8 H 0.000008 -0.000047 0.000004 -0.004597 -0.001699 9 H -0.000058 -0.000041 0.000000 0.003137 0.000082 10 H -0.000135 0.000001 -0.000000 -0.000160 -0.000120 11 H 0.000258 -0.000025 -0.000004 0.000105 -0.000012 12 H 0.002905 -0.000024 -0.000007 -0.000063 0.000107 13 Cl 16.998056 -0.008365 0.027457 -0.000097 -0.000115 14 O -0.008365 8.218956 0.234879 0.001795 0.001968 15 H 0.027457 0.234879 0.333925 -0.000224 -0.000121 16 H -0.000097 0.001795 -0.000224 0.570043 -0.035809 17 H -0.000115 0.001968 -0.000121 -0.035809 0.570826 Mulliken charges: 1 1 C -0.322639 2 C 0.373348 3 C -0.164289 4 C -0.287065 5 C -0.274419 6 C -0.273128 7 H 0.149001 8 H 0.147835 9 H 0.148740 10 H 0.148331 11 H 0.161848 12 H 0.160941 13 Cl -0.093562 14 O -0.642059 15 H 0.431793 16 H 0.169375 17 H 0.165950 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012686 2 C 0.373348 3 C -0.164289 4 C 0.035723 5 C 0.022653 6 C 0.023708 13 Cl -0.093562 14 O -0.210266 Electronic spatial extent (au): = 1211.4080 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0000 Y= -0.5073 Z= -0.1126 Tot= 2.0664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5375 YY= -56.2126 ZZ= -55.3072 XY= 2.4140 XZ= -0.2384 YZ= -0.0221 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1483 YY= -1.5268 ZZ= -0.6215 XY= 2.4140 XZ= -0.2384 YZ= -0.0221 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.4544 YYY= -5.2173 ZZZ= -0.3385 XYY= 2.2810 XXY= 11.9133 XXZ= -1.1707 XZZ= 1.2745 YZZ= 1.8660 YYZ= 0.4248 XYZ= 0.1149 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.2734 YYYY= -545.7392 ZZZZ= -94.2451 XXXY= 20.1845 XXXZ= 0.8528 YYYX= 5.9485 YYYZ= 1.5360 ZZZX= 0.4616 ZZZY= -1.7872 XXYY= -228.8016 XXZZ= -175.8456 YYZZ= -101.8493 XXYZ= -2.4131 YYXZ= -2.1823 ZZXY= 0.2896 N-N= 4.486381076443D+02 E-N=-2.709682372350D+03 KE= 7.650999965628D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.551261 136.907110 2 O -19.182226 29.025908 3 O -10.253858 15.884396 4 O -10.231697 15.883624 5 O -10.195628 15.885196 6 O -10.193894 15.884504 7 O -10.185576 15.883797 8 O -10.185218 15.886594 9 O -9.467394 21.547642 10 O -7.230736 20.532054 11 O -7.222008 20.549188 12 O -7.221722 20.554957 13 O -1.063000 2.538184 14 O -0.870534 2.305982 15 O -0.820567 1.780912 16 O -0.746876 1.520476 17 O -0.725743 1.907920 18 O -0.634034 1.487196 19 O -0.610909 1.640813 20 O -0.556377 1.590938 21 O -0.495695 1.437571 22 O -0.475996 1.281849 23 O -0.457833 1.430361 24 O -0.435585 1.020836 25 O -0.415318 1.413882 26 O -0.408762 1.444831 27 O -0.395828 1.487256 28 O -0.374911 2.031502 29 O -0.358464 1.611374 30 O -0.343813 1.747355 31 O -0.341897 1.615444 32 O -0.326420 1.445252 33 O -0.323520 1.589590 34 O -0.311802 2.099960 35 O -0.218029 1.695544 36 V 0.027415 2.212170 37 V 0.031885 1.631000 38 V 0.094971 1.528178 39 V 0.100657 1.057843 40 V 0.127023 0.894181 41 V 0.132880 0.963466 42 V 0.166724 1.035040 43 V 0.170212 1.178243 44 V 0.171398 1.241666 45 V 0.191373 1.260057 46 V 0.196440 1.220727 47 V 0.200153 1.663153 48 V 0.221387 1.500187 49 V 0.243846 1.686479 50 V 0.256023 1.574881 51 V 0.284812 2.120898 52 V 0.330672 1.688529 53 V 0.394259 2.116757 54 V 0.401619 2.067313 55 V 0.435566 2.529788 56 V 0.446108 2.637730 57 V 0.497763 2.321157 58 V 0.512920 1.917010 59 V 0.531399 1.910054 60 V 0.535851 1.947846 61 V 0.561415 1.760400 62 V 0.582324 2.164270 63 V 0.591164 2.493010 64 V 0.628280 2.581751 65 V 0.643801 2.310894 66 V 0.652054 2.554016 67 V 0.662615 2.437262 68 V 0.678694 2.377060 69 V 0.693658 2.408409 70 V 0.733264 2.483633 71 V 0.755539 2.589188 72 V 0.794940 2.328183 73 V 0.800544 2.856587 74 V 0.834340 2.574034 75 V 0.849051 2.644901 76 V 0.859377 2.576907 77 V 0.863269 2.646314 78 V 0.869614 2.569285 79 V 0.880433 2.661974 80 V 0.892669 2.554771 81 V 0.917587 2.678842 82 V 0.935792 2.847057 83 V 0.943962 2.721332 84 V 0.956530 2.748612 85 V 0.957929 2.702239 86 V 0.991011 2.321174 87 V 1.010170 2.494435 88 V 1.031276 2.518337 89 V 1.050639 2.768123 90 V 1.052855 2.638995 91 V 1.145450 2.699380 92 V 1.161256 2.381068 93 V 1.217402 2.541849 94 V 1.243898 2.882752 95 V 1.339954 2.913565 96 V 1.364487 2.510607 97 V 1.442812 2.563192 98 V 1.507110 2.700539 99 V 1.524875 2.777556 100 V 1.559394 2.757763 101 V 1.643544 2.852446 102 V 1.672120 2.839864 103 V 1.721226 2.824062 104 V 1.728757 3.069359 105 V 1.772256 3.144794 106 V 1.821392 3.084944 107 V 1.850566 3.059557 108 V 1.860602 3.251889 109 V 1.890811 3.203174 110 V 1.918289 3.244914 111 V 1.922563 3.252977 112 V 1.950377 3.333970 113 V 1.974379 3.353843 114 V 1.982820 3.293828 115 V 2.031148 3.470667 116 V 2.141825 3.585900 117 V 2.166052 3.533070 118 V 2.211585 3.618139 119 V 2.239871 3.602467 120 V 2.342968 3.733103 121 V 2.362558 3.744332 122 V 2.374659 3.735480 123 V 2.397016 3.828863 124 V 2.409369 3.833143 125 V 2.455042 3.819316 126 V 2.479216 4.092507 127 V 2.531767 3.926011 128 V 2.572692 4.098974 129 V 2.585463 4.168924 130 V 2.682878 4.313346 131 V 2.708567 4.304461 132 V 2.827508 4.742731 133 V 2.982326 4.857102 134 V 3.068765 4.891566 135 V 3.936898 10.733784 136 V 4.078774 10.905158 137 V 4.178593 10.694732 138 V 4.264239 10.461641 139 V 4.308584 13.527813 140 V 4.438555 10.505923 141 V 4.494380 10.513492 142 V 4.631937 10.460767 Total kinetic energy from orbitals= 7.650999965628D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/557256/Gau-13812.EIn" output file "/scratch/webmo-13362/557256/Gau-13812.EOu" message file "/scratch/webmo-13362/557256/Gau-13812.EMs" fchk file "/scratch/webmo-13362/557256/Gau-13812.EFC" mat. el file "/scratch/webmo-13362/557256/Gau-13812.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/557256/Gau-13812.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 51 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 51 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 51 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 130 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 130 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 130 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 153 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 17 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 34 to matrix element file. Write BOND TYPES from file 0 offset 0 length 34 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 17 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 17 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 68 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 17 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 17 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 17 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 17 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 17 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 17 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 17 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 17 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 51 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 51 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 10153 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 10153 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 10153 length 10153 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 10153 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 20164 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 30459 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 142 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 20164 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 10153 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 10153 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 10153 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 10153 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: C6H9OCl 2-chlorocyclohexanone enol in water NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.19385 2 C 1 s Val( 2s) 1.04662 -0.16597 3 C 1 s Ryd( 3s) 0.00058 1.46271 4 C 1 s Ryd( 4s) 0.00004 4.32826 5 C 1 px Val( 2p) 1.03575 -0.05408 6 C 1 px Ryd( 3p) 0.00178 0.62826 7 C 1 py Val( 2p) 1.16022 -0.07235 8 C 1 py Ryd( 3p) 0.00336 0.69702 9 C 1 pz Val( 2p) 1.24490 -0.08935 10 C 1 pz Ryd( 3p) 0.00210 0.81146 11 C 1 dxy Ryd( 3d) 0.00044 2.16228 12 C 1 dxz Ryd( 3d) 0.00048 1.92167 13 C 1 dyz Ryd( 3d) 0.00126 2.13790 14 C 1 dx2y2 Ryd( 3d) 0.00094 2.19410 15 C 1 dz2 Ryd( 3d) 0.00105 2.12580 16 C 2 s Cor( 1s) 2.00000 -10.25382 17 C 2 s Val( 2s) 0.83736 -0.08135 18 C 2 s Ryd( 3s) 0.00158 1.02442 19 C 2 s Ryd( 4s) 0.00015 4.15202 20 C 2 px Val( 2p) 0.94786 -0.02388 21 C 2 px Ryd( 3p) 0.00414 0.90505 22 C 2 py Val( 2p) 0.89470 0.00405 23 C 2 py Ryd( 3p) 0.00757 0.83095 24 C 2 pz Val( 2p) 0.97371 -0.11296 25 C 2 pz Ryd( 3p) 0.00156 0.64915 26 C 2 dxy Ryd( 3d) 0.00156 2.38277 27 C 2 dxz Ryd( 3d) 0.00069 1.91341 28 C 2 dyz Ryd( 3d) 0.00217 1.99527 29 C 2 dx2y2 Ryd( 3d) 0.00148 2.43125 30 C 2 dz2 Ryd( 3d) 0.00064 2.25880 31 C 3 s Cor( 1s) 2.00000 -10.23167 32 C 3 s Val( 2s) 0.93887 -0.14405 33 C 3 s Ryd( 3s) 0.00078 1.04421 34 C 3 s Ryd( 4s) 0.00010 4.20995 35 C 3 px Val( 2p) 0.87158 -0.09502 36 C 3 px Ryd( 3p) 0.00473 1.00445 37 C 3 py Val( 2p) 1.09756 -0.03220 38 C 3 py Ryd( 3p) 0.00519 0.80556 39 C 3 pz Val( 2p) 1.20552 -0.13509 40 C 3 pz Ryd( 3p) 0.00205 0.66340 41 C 3 dxy Ryd( 3d) 0.00097 2.32924 42 C 3 dxz Ryd( 3d) 0.00070 1.79892 43 C 3 dyz Ryd( 3d) 0.00098 1.97218 44 C 3 dx2y2 Ryd( 3d) 0.00186 2.25737 45 C 3 dz2 Ryd( 3d) 0.00112 2.13707 46 C 4 s Cor( 1s) 1.99999 -10.19559 47 C 4 s Val( 2s) 1.04043 -0.16130 48 C 4 s Ryd( 3s) 0.00087 1.44128 49 C 4 s Ryd( 4s) 0.00004 4.32635 50 C 4 px Val( 2p) 1.05976 -0.05627 51 C 4 px Ryd( 3p) 0.00316 0.67309 52 C 4 py Val( 2p) 1.13117 -0.06813 53 C 4 py Ryd( 3p) 0.00184 0.62290 54 C 4 pz Val( 2p) 1.24568 -0.08736 55 C 4 pz Ryd( 3p) 0.00252 0.81501 56 C 4 dxy Ryd( 3d) 0.00088 2.18108 57 C 4 dxz Ryd( 3d) 0.00055 1.94690 58 C 4 dyz Ryd( 3d) 0.00134 2.10875 59 C 4 dx2y2 Ryd( 3d) 0.00047 2.14781 60 C 4 dz2 Ryd( 3d) 0.00103 2.12431 61 C 5 s Cor( 1s) 1.99999 -10.18550 62 C 5 s Val( 2s) 1.04067 -0.16105 63 C 5 s Ryd( 3s) 0.00052 1.44198 64 C 5 s Ryd( 4s) 0.00004 4.29051 65 C 5 px Val( 2p) 1.06657 -0.05134 66 C 5 px Ryd( 3p) 0.00202 0.67603 67 C 5 py Val( 2p) 1.13844 -0.06127 68 C 5 py Ryd( 3p) 0.00309 0.76156 69 C 5 pz Val( 2p) 1.19992 -0.07233 70 C 5 pz Ryd( 3p) 0.00216 0.74824 71 C 5 dxy Ryd( 3d) 0.00100 2.13135 72 C 5 dxz Ryd( 3d) 0.00034 1.95536 73 C 5 dyz Ryd( 3d) 0.00054 2.04274 74 C 5 dx2y2 Ryd( 3d) 0.00066 2.13333 75 C 5 dz2 Ryd( 3d) 0.00153 2.20131 76 C 6 s Cor( 1s) 1.99999 -10.18521 77 C 6 s Val( 2s) 1.04016 -0.16045 78 C 6 s Ryd( 3s) 0.00054 1.43289 79 C 6 s Ryd( 4s) 0.00004 4.29707 80 C 6 px Val( 2p) 1.18786 -0.07120 81 C 6 px Ryd( 3p) 0.00354 0.80184 82 C 6 py Val( 2p) 1.02480 -0.04216 83 C 6 py Ryd( 3p) 0.00161 0.63804 84 C 6 pz Val( 2p) 1.19772 -0.07201 85 C 6 pz Ryd( 3p) 0.00218 0.74339 86 C 6 dxy Ryd( 3d) 0.00068 2.13467 87 C 6 dxz Ryd( 3d) 0.00034 1.94599 88 C 6 dyz Ryd( 3d) 0.00051 2.05901 89 C 6 dx2y2 Ryd( 3d) 0.00099 2.13276 90 C 6 dz2 Ryd( 3d) 0.00153 2.20211 91 H 7 s Val( 1s) 0.76129 0.10664 92 H 7 s Ryd( 2s) 0.00160 0.67344 93 H 8 s Val( 1s) 0.74908 0.11578 94 H 8 s Ryd( 2s) 0.00115 0.65500 95 H 9 s Val( 1s) 0.76163 0.10662 96 H 9 s Ryd( 2s) 0.00164 0.67429 97 H 10 s Val( 1s) 0.74881 0.11583 98 H 10 s Ryd( 2s) 0.00114 0.65499 99 H 11 s Val( 1s) 0.74108 0.10830 100 H 11 s Ryd( 2s) 0.00159 0.66265 101 H 12 s Val( 1s) 0.75051 0.10336 102 H 12 s Ryd( 2s) 0.00191 0.67133 103 Cl 13 s Cor( 1s) 2.00000 -101.49117 104 Cl 13 s Cor( 2s) 1.99999 -9.52722 105 Cl 13 s Val( 3s) 1.84833 -0.72276 106 Cl 13 s Ryd( 4s) 0.00226 0.63373 107 Cl 13 s Ryd( 5s) 0.00000 4.24637 108 Cl 13 px Cor( 2p) 1.99999 -7.23048 109 Cl 13 px Val( 3p) 1.30555 -0.26797 110 Cl 13 px Ryd( 4p) 0.00330 0.44731 111 Cl 13 py Cor( 2p) 1.99999 -7.22216 112 Cl 13 py Val( 3p) 1.94714 -0.31914 113 Cl 13 py Ryd( 4p) 0.00142 0.52241 114 Cl 13 pz Cor( 2p) 2.00000 -7.22170 115 Cl 13 pz Val( 3p) 1.95316 -0.31779 116 Cl 13 pz Ryd( 4p) 0.00237 0.47667 117 Cl 13 dxy Ryd( 3d) 0.00140 1.10820 118 Cl 13 dxz Ryd( 3d) 0.00260 0.94037 119 Cl 13 dyz Ryd( 3d) 0.00014 0.86958 120 Cl 13 dx2y2 Ryd( 3d) 0.00403 1.12078 121 Cl 13 dz2 Ryd( 3d) 0.00146 0.96259 122 O 14 s Cor( 1s) 2.00000 -19.18218 123 O 14 s Val( 2s) 1.66228 -0.73712 124 O 14 s Ryd( 3s) 0.00044 2.05632 125 O 14 s Ryd( 4s) 0.00004 3.53586 126 O 14 px Val( 2p) 1.49610 -0.30131 127 O 14 px Ryd( 3p) 0.00144 1.31096 128 O 14 py Val( 2p) 1.67362 -0.32283 129 O 14 py Ryd( 3p) 0.00164 1.08973 130 O 14 pz Val( 2p) 1.86315 -0.31545 131 O 14 pz Ryd( 3p) 0.00154 0.97240 132 O 14 dxy Ryd( 3d) 0.00268 2.37436 133 O 14 dxz Ryd( 3d) 0.00014 1.78699 134 O 14 dyz Ryd( 3d) 0.00218 1.90049 135 O 14 dx2y2 Ryd( 3d) 0.00213 2.23479 136 O 14 dz2 Ryd( 3d) 0.00180 2.15065 137 H 15 s Val( 1s) 0.49323 0.14086 138 H 15 s Ryd( 2s) 0.00207 0.69194 139 H 16 s Val( 1s) 0.74387 0.10182 140 H 16 s Ryd( 2s) 0.00174 0.67168 141 H 17 s Val( 1s) 0.73724 0.10742 142 H 17 s Ryd( 2s) 0.00172 0.66155 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.49951 1.99999 4.48749 0.01203 6.49951 C 2 0.32482 2.00000 3.65363 0.02155 5.67518 C 3 -0.13200 2.00000 4.11353 0.01848 6.13200 C 4 -0.48973 1.99999 4.47704 0.01269 6.48973 C 5 -0.45748 1.99999 4.44560 0.01188 6.45748 C 6 -0.46251 1.99999 4.45054 0.01197 6.46251 H 7 0.23711 0.00000 0.76129 0.00160 0.76289 H 8 0.24977 0.00000 0.74908 0.00115 0.75023 H 9 0.23673 0.00000 0.76163 0.00164 0.76327 H 10 0.25005 0.00000 0.74881 0.00114 0.74995 H 11 0.25733 0.00000 0.74108 0.00159 0.74267 H 12 0.24759 0.00000 0.75051 0.00191 0.75241 Cl 13 -0.07313 9.99997 7.05417 0.01899 17.07313 O 14 -0.70919 2.00000 6.69515 0.01404 8.70919 H 15 0.50469 0.00000 0.49323 0.00207 0.49531 H 16 0.25439 0.00000 0.74387 0.00174 0.74561 H 17 0.26105 0.00000 0.73724 0.00172 0.73895 ==================================================================== * Total * 0.00000 23.99994 45.86389 0.13617 70.00000 Natural Population --------------------------------------------------------- Core 23.99994 ( 99.9997% of 24) Valence 45.86389 ( 99.7041% of 46) Natural Minimal Basis 69.86383 ( 99.8055% of 70) Natural Rydberg Basis 0.13617 ( 0.1945% of 70) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.44)3p( 0.01) C 2 [core]2s( 0.84)2p( 2.82)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.94)2p( 3.17)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.04)2p( 3.44)3p( 0.01) C 5 [core]2s( 1.04)2p( 3.40)3p( 0.01) C 6 [core]2s( 1.04)2p( 3.41)3p( 0.01) H 7 1s( 0.76) H 8 1s( 0.75) H 9 1s( 0.76) H 10 1s( 0.75) H 11 1s( 0.74) H 12 1s( 0.75) Cl 13 [core]3s( 1.85)3p( 5.21)3d( 0.01)4p( 0.01) O 14 [core]2s( 1.66)2p( 5.03)3d( 0.01) H 15 1s( 0.49) H 16 1s( 0.74) H 17 1s( 0.74) 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 68.75353 1.24647 12 18 0 5 1 1 2 2 1.86 69.37515 0.62485 12 18 0 5 0 1 3 2 1.54 69.37515 0.62485 12 18 0 5 0 1 4 2 1.51 68.90194 1.09806 12 17 0 6 0 2 5 2 1.86 69.37515 0.62485 12 18 0 5 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 23.99994 (100.000% of 24) Valence Lewis 45.37522 ( 98.642% of 46) ================== ============================= Total Lewis 69.37515 ( 99.107% of 70) ----------------------------------------------------- Valence non-Lewis 0.54149 ( 0.774% of 70) Rydberg non-Lewis 0.08336 ( 0.119% of 70) ================== ============================= Total non-Lewis 0.62485 ( 0.893% of 70) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 2)Cl 13 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 3)Cl 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 4)Cl 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 5)Cl 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) O 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99452) LP ( 1)Cl 13 s( 82.23%)p 0.22( 17.76%)d 0.00( 0.01%) 0.0000 0.0000 0.9068 0.0099 0.0001 0.0000 0.3989 -0.0119 0.0000 -0.1348 0.0007 0.0000 0.0131 -0.0003 0.0039 -0.0006 0.0000 -0.0091 0.0045 14. (1.96241) LP ( 2)Cl 13 s( 0.44%)p99.99( 99.54%)d 0.04( 0.02%) 0.0000 0.0000 0.0660 0.0056 -0.0003 0.0000 0.1710 -0.0002 0.0000 0.9672 0.0137 0.0000 0.1746 0.0026 -0.0111 -0.0021 -0.0002 -0.0072 -0.0014 15. (1.95427) LP ( 3)Cl 13 s( 0.02%)p99.99( 99.97%)d 0.97( 0.02%) 0.0000 0.0000 0.0127 0.0008 0.0000 0.0000 0.0596 0.0006 0.0000 0.1662 0.0021 0.0000 -0.9840 -0.0157 -0.0019 0.0119 -0.0028 -0.0018 0.0005 16. (1.97845) LP ( 1) O 14 s( 44.13%)p 1.26( 55.80%)d 0.00( 0.07%) 0.0000 0.6643 0.0055 0.0001 -0.2145 0.0032 0.7154 -0.0069 -0.0121 0.0001 0.0141 -0.0005 0.0005 0.0211 0.0091 17. (1.86610) LP ( 2) O 14 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0024 -0.0006 -0.0003 0.0322 -0.0004 0.0244 -0.0004 0.9986 -0.0089 -0.0009 0.0069 -0.0332 0.0011 0.0009 18. (1.96527) BD ( 1) C 1- C 2 ( 49.48%) 0.7034* C 1 s( 26.29%)p 2.80( 73.64%)d 0.00( 0.06%) 0.0000 0.5127 -0.0076 -0.0018 0.8382 0.0141 -0.1829 0.0157 0.0053 -0.0018 -0.0091 0.0004 -0.0002 0.0198 -0.0126 ( 50.52%) 0.7108* C 2 s( 33.94%)p 1.94( 66.01%)d 0.00( 0.05%) 0.0000 0.5824 0.0155 0.0006 -0.7943 0.0254 0.1673 0.0223 -0.0094 -0.0021 -0.0093 0.0005 -0.0001 0.0153 -0.0125 19. (1.98069) BD ( 1) C 1- C 6 ( 50.92%) 0.7136* C 1 s( 27.96%)p 2.57( 71.99%)d 0.00( 0.05%) 0.0000 0.5287 -0.0088 -0.0022 -0.4703 -0.0183 -0.6674 0.0104 0.2298 0.0081 0.0137 -0.0047 -0.0090 -0.0088 -0.0092 ( 49.08%) 0.7006* C 6 s( 26.45%)p 2.78( 73.49%)d 0.00( 0.06%) 0.0000 0.5143 -0.0076 -0.0021 0.4693 -0.0144 0.6782 0.0230 -0.2323 0.0015 0.0178 -0.0076 -0.0088 -0.0043 -0.0090 20. (1.97023) BD ( 1) C 1- H 16 ( 62.78%) 0.7924* C 1 s( 22.67%)p 3.41( 77.24%)d 0.00( 0.08%) 0.0000 0.4761 0.0076 0.0016 -0.2289 -0.0065 0.2605 0.0110 -0.8074 0.0104 -0.0029 0.0089 -0.0138 -0.0005 0.0236 ( 37.22%) 0.6100* H 16 s(100.00%) 1.0000 0.0035 21. (1.97274) BD ( 1) C 1- H 17 ( 63.05%) 0.7940* C 1 s( 23.06%)p 3.33( 76.86%)d 0.00( 0.08%) 0.0000 0.4802 0.0051 0.0018 -0.1499 -0.0082 0.6723 -0.0032 0.5421 -0.0150 -0.0038 -0.0027 0.0245 -0.0137 0.0020 ( 36.95%) 0.6079* H 17 s(100.00%) 1.0000 0.0030 22. (1.98692) BD ( 1) C 2- C 3 ( 49.91%) 0.7065* C 2 s( 40.47%)p 1.47( 59.47%)d 0.00( 0.06%) 0.0000 0.6362 -0.0037 -0.0005 0.3191 0.0150 -0.7012 0.0036 0.0315 -0.0009 -0.0162 0.0006 -0.0013 -0.0130 -0.0128 ( 50.09%) 0.7077* C 3 s( 41.34%)p 1.42( 58.59%)d 0.00( 0.07%) 0.0000 0.6429 -0.0097 -0.0029 -0.2219 0.0056 0.7319 0.0213 -0.0226 -0.0002 -0.0109 0.0004 -0.0015 -0.0184 -0.0166 23. (1.95853) BD ( 2) C 2- C 3 ( 43.31%) 0.6581* C 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0005 -0.0014 0.0007 0.0029 -0.0022 -0.0432 -0.0003 -0.9984 0.0111 -0.0009 -0.0097 0.0319 -0.0012 -0.0020 ( 56.69%) 0.7529* C 3 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0074 0.0017 -0.0002 0.0148 0.0008 -0.0329 0.0009 -0.9990 0.0059 0.0005 0.0052 -0.0246 0.0008 0.0013 24. (1.99349) BD ( 1) C 2- O 14 ( 32.84%) 0.5731* C 2 s( 25.36%)p 2.94( 74.46%)d 0.01( 0.18%) 0.0000 0.5030 -0.0229 0.0015 0.5154 0.0123 0.6901 0.0430 -0.0281 -0.0009 0.0349 -0.0015 -0.0025 -0.0108 -0.0218 ( 67.16%) 0.8195* O 14 s( 34.14%)p 1.92( 65.71%)d 0.00( 0.14%) 0.0000 0.5843 0.0003 -0.0029 -0.4470 -0.0053 -0.6756 -0.0011 0.0295 0.0003 0.0207 -0.0010 -0.0021 -0.0219 -0.0229 25. (1.97977) BD ( 1) C 3- C 4 ( 51.36%) 0.7167* C 3 s( 38.24%)p 1.61( 61.71%)d 0.00( 0.04%) 0.0000 0.6184 0.0028 -0.0015 -0.4128 0.0162 -0.6678 -0.0099 0.0205 0.0018 0.0138 -0.0002 -0.0010 -0.0059 -0.0149 ( 48.64%) 0.6974* C 4 s( 26.68%)p 2.75( 73.26%)d 0.00( 0.06%) 0.0000 0.5163 -0.0155 -0.0013 0.4882 0.0260 0.7024 0.0008 -0.0139 0.0014 0.0191 -0.0004 -0.0011 -0.0089 -0.0129 26. (1.98643) BD ( 1) C 3-Cl 13 ( 42.71%) 0.6535* C 3 s( 20.33%)p 3.91( 79.46%)d 0.01( 0.21%) 0.0000 0.4507 0.0085 0.0069 0.8819 -0.0101 -0.1272 -0.0119 0.0206 -0.0004 -0.0090 0.0024 -0.0007 0.0368 -0.0263 ( 57.29%) 0.7569*Cl 13 s( 17.44%)p 4.71( 82.10%)d 0.03( 0.46%) 0.0000 0.0000 0.4157 -0.0400 -0.0002 0.0000 -0.8943 0.0482 0.0000 0.1349 -0.0043 0.0000 -0.0261 0.0013 -0.0181 0.0036 -0.0008 0.0553 -0.0347 27. (1.97389) BD ( 1) C 4- C 5 ( 50.98%) 0.7140* C 4 s( 27.40%)p 2.65( 72.56%)d 0.00( 0.05%) 0.0000 0.5234 -0.0060 -0.0020 -0.8088 -0.0058 0.1738 -0.0215 -0.2016 -0.0064 -0.0100 0.0089 -0.0029 0.0131 -0.0103 ( 49.02%) 0.7001* C 5 s( 26.43%)p 2.78( 73.52%)d 0.00( 0.05%) 0.0000 0.5140 -0.0072 -0.0022 0.8126 0.0045 -0.1769 -0.0261 0.2072 -0.0016 -0.0056 0.0104 -0.0011 0.0175 -0.0097 28. (1.97534) BD ( 1) C 4- H 11 ( 62.96%) 0.7934* C 4 s( 23.09%)p 3.33( 76.83%)d 0.00( 0.08%) 0.0000 0.4804 0.0066 0.0015 0.3242 -0.0079 -0.5888 -0.0032 -0.5622 0.0163 -0.0123 -0.0136 0.0212 -0.0059 0.0036 ( 37.04%) 0.6086* H 11 s(100.00%) 1.0000 0.0031 29. (1.97469) BD ( 1) C 4- H 12 ( 62.63%) 0.7914* C 4 s( 22.84%)p 3.37( 77.08%)d 0.00( 0.08%) 0.0000 0.4778 0.0089 0.0014 0.0328 0.0020 -0.3576 -0.0111 0.8009 -0.0128 -0.0006 0.0032 -0.0175 -0.0033 0.0227 ( 37.37%) 0.6113* H 12 s(100.00%) 1.0000 0.0043 30. (1.98597) BD ( 1) C 5- C 6 ( 49.98%) 0.7070* C 5 s( 27.15%)p 2.68( 72.80%)d 0.00( 0.05%) 0.0000 0.5210 -0.0061 -0.0022 -0.2772 -0.0266 0.7029 -0.0042 0.3954 0.0040 -0.0086 -0.0046 0.0159 -0.0121 -0.0039 ( 50.02%) 0.7072* C 6 s( 27.09%)p 2.69( 72.86%)d 0.00( 0.05%) 0.0000 0.5205 -0.0059 -0.0022 0.2616 -0.0221 -0.7103 -0.0148 -0.3936 -0.0028 -0.0110 -0.0073 0.0149 -0.0099 -0.0038 31. (1.98251) BD ( 1) C 5- H 9 ( 62.01%) 0.7875* C 5 s( 22.83%)p 3.38( 77.08%)d 0.00( 0.09%) 0.0000 0.4777 0.0090 0.0020 -0.0564 -0.0133 0.1120 -0.0175 -0.8687 0.0033 -0.0005 0.0021 -0.0076 -0.0007 0.0286 ( 37.99%) 0.6163* H 9 s(100.00%) 1.0000 0.0028 32. (1.98083) BD ( 1) C 5- H 10 ( 62.52%) 0.7907* C 5 s( 23.54%)p 3.24( 76.38%)d 0.00( 0.08%) 0.0000 0.4852 0.0018 0.0017 -0.5081 0.0023 -0.6786 0.0092 0.2117 -0.0163 0.0221 -0.0074 -0.0101 -0.0073 -0.0117 ( 37.48%) 0.6122* H 10 s(100.00%) 1.0000 0.0016 33. (1.98225) BD ( 1) C 6- H 7 ( 62.03%) 0.7876* C 6 s( 22.82%)p 3.38( 77.09%)d 0.00( 0.09%) 0.0000 0.4776 0.0090 0.0019 0.0627 -0.0214 -0.1081 0.0037 0.8688 -0.0030 -0.0007 0.0053 -0.0061 -0.0003 0.0285 ( 37.97%) 0.6162* H 7 s(100.00%) 1.0000 0.0028 34. (1.98163) BD ( 1) C 6- H 8 ( 62.52%) 0.7907* C 6 s( 23.58%)p 3.24( 76.34%)d 0.00( 0.08%) 0.0000 0.4856 0.0020 0.0017 -0.8400 0.0086 0.1496 -0.0048 -0.1872 0.0164 -0.0089 0.0111 -0.0021 0.0219 -0.0123 ( 37.48%) 0.6122* H 8 s(100.00%) 1.0000 0.0016 35. (1.98828) BD ( 1) O 14- H 15 ( 75.96%) 0.8716* O 14 s( 21.68%)p 3.60( 78.11%)d 0.01( 0.20%) 0.0000 0.4655 -0.0115 0.0026 0.8658 0.0224 -0.1724 0.0249 -0.0248 -0.0015 -0.0333 -0.0012 0.0005 0.0176 -0.0247 ( 24.04%) 0.4903* H 15 s(100.00%) 0.9999 -0.0103 ---------------- non-Lewis ---------------------------------------------------- 36. (0.02747) BD*( 1) C 1- C 2 ( 50.52%) 0.7108* C 1 s( 26.29%)p 2.80( 73.64%)d 0.00( 0.06%) 0.0000 -0.5127 0.0076 0.0018 -0.8382 -0.0141 0.1829 -0.0157 -0.0053 0.0018 0.0091 -0.0004 0.0002 -0.0198 0.0126 ( 49.48%) -0.7034* C 2 s( 33.94%)p 1.94( 66.01%)d 0.00( 0.05%) 0.0000 -0.5824 -0.0155 -0.0006 0.7943 -0.0254 -0.1673 -0.0223 0.0094 0.0021 0.0093 -0.0005 0.0001 -0.0153 0.0125 37. (0.01145) BD*( 1) C 1- C 6 ( 49.08%) 0.7006* C 1 s( 27.96%)p 2.57( 71.99%)d 0.00( 0.05%) 0.0000 0.5287 -0.0088 -0.0022 -0.4703 -0.0183 -0.6674 0.0104 0.2298 0.0081 0.0137 -0.0047 -0.0090 -0.0088 -0.0092 ( 50.92%) -0.7136* C 6 s( 26.45%)p 2.78( 73.49%)d 0.00( 0.06%) 0.0000 0.5143 -0.0076 -0.0021 0.4693 -0.0144 0.6782 0.0230 -0.2323 0.0015 0.0178 -0.0076 -0.0088 -0.0043 -0.0090 38. (0.01693) BD*( 1) C 1- H 16 ( 37.22%) 0.6100* C 1 s( 22.67%)p 3.41( 77.24%)d 0.00( 0.08%) 0.0000 -0.4761 -0.0076 -0.0016 0.2289 0.0065 -0.2605 -0.0110 0.8074 -0.0104 0.0029 -0.0089 0.0138 0.0005 -0.0236 ( 62.78%) -0.7924* H 16 s(100.00%) -1.0000 -0.0035 39. (0.01302) BD*( 1) C 1- H 17 ( 36.95%) 0.6079* C 1 s( 23.06%)p 3.33( 76.86%)d 0.00( 0.08%) 0.0000 -0.4802 -0.0051 -0.0018 0.1499 0.0082 -0.6723 0.0032 -0.5421 0.0150 0.0038 0.0027 -0.0245 0.0137 -0.0020 ( 63.05%) -0.7940* H 17 s(100.00%) -1.0000 -0.0030 40. (0.03317) BD*( 1) C 2- C 3 ( 50.09%) 0.7077* C 2 s( 40.47%)p 1.47( 59.47%)d 0.00( 0.06%) 0.0000 -0.6362 0.0037 0.0005 -0.3191 -0.0150 0.7012 -0.0036 -0.0315 0.0009 0.0162 -0.0006 0.0013 0.0130 0.0128 ( 49.91%) -0.7065* C 3 s( 41.34%)p 1.42( 58.59%)d 0.00( 0.07%) 0.0000 -0.6429 0.0097 0.0029 0.2219 -0.0056 -0.7319 -0.0213 0.0226 0.0002 0.0109 -0.0004 0.0015 0.0184 0.0166 41. (0.22200) BD*( 2) C 2- C 3 ( 56.69%) 0.7529* C 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 -0.0005 0.0014 -0.0007 -0.0029 0.0022 0.0432 0.0003 0.9984 -0.0111 0.0009 0.0097 -0.0319 0.0012 0.0020 ( 43.31%) -0.6581* C 3 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 -0.0074 -0.0017 0.0002 -0.0148 -0.0008 0.0329 -0.0009 0.9990 -0.0059 -0.0005 -0.0052 0.0246 -0.0008 -0.0013 42. (0.02301) BD*( 1) C 2- O 14 ( 67.16%) 0.8195* C 2 s( 25.36%)p 2.94( 74.46%)d 0.01( 0.18%) 0.0000 0.5030 -0.0229 0.0015 0.5154 0.0123 0.6901 0.0430 -0.0281 -0.0009 0.0349 -0.0015 -0.0025 -0.0108 -0.0218 ( 32.84%) -0.5731* O 14 s( 34.14%)p 1.92( 65.71%)d 0.00( 0.14%) 0.0000 0.5843 0.0003 -0.0029 -0.4470 -0.0053 -0.6756 -0.0011 0.0295 0.0003 0.0207 -0.0010 -0.0021 -0.0219 -0.0229 43. (0.02473) BD*( 1) C 3- C 4 ( 48.64%) 0.6974* C 3 s( 38.24%)p 1.61( 61.71%)d 0.00( 0.04%) 0.0000 0.6184 0.0028 -0.0015 -0.4128 0.0162 -0.6678 -0.0099 0.0205 0.0018 0.0138 -0.0002 -0.0010 -0.0059 -0.0149 ( 51.36%) -0.7167* C 4 s( 26.68%)p 2.75( 73.26%)d 0.00( 0.06%) 0.0000 0.5163 -0.0155 -0.0013 0.4882 0.0260 0.7024 0.0008 -0.0139 0.0014 0.0191 -0.0004 -0.0011 -0.0089 -0.0129 44. (0.03871) BD*( 1) C 3-Cl 13 ( 57.29%) 0.7569* C 3 s( 20.33%)p 3.91( 79.46%)d 0.01( 0.21%) 0.0000 0.4507 0.0085 0.0069 0.8819 -0.0101 -0.1272 -0.0119 0.0206 -0.0004 -0.0090 0.0024 -0.0007 0.0368 -0.0263 ( 42.71%) -0.6535*Cl 13 s( 17.44%)p 4.71( 82.10%)d 0.03( 0.46%) 0.0000 0.0000 0.4157 -0.0400 -0.0002 0.0000 -0.8943 0.0482 0.0000 0.1349 -0.0043 0.0000 -0.0261 0.0013 -0.0181 0.0036 -0.0008 0.0553 -0.0347 45. (0.01357) BD*( 1) C 4- C 5 ( 49.02%) 0.7001* C 4 s( 27.40%)p 2.65( 72.56%)d 0.00( 0.05%) 0.0000 -0.5234 0.0060 0.0020 0.8088 0.0058 -0.1738 0.0215 0.2016 0.0064 0.0100 -0.0089 0.0029 -0.0131 0.0103 ( 50.98%) -0.7140* C 5 s( 26.43%)p 2.78( 73.52%)d 0.00( 0.05%) 0.0000 -0.5140 0.0072 0.0022 -0.8126 -0.0045 0.1769 0.0261 -0.2072 0.0016 0.0056 -0.0104 0.0011 -0.0175 0.0097 46. (0.01480) BD*( 1) C 4- H 11 ( 37.04%) 0.6086* C 4 s( 23.09%)p 3.33( 76.83%)d 0.00( 0.08%) 0.0000 -0.4804 -0.0066 -0.0015 -0.3242 0.0079 0.5888 0.0032 0.5622 -0.0163 0.0123 0.0136 -0.0212 0.0059 -0.0036 ( 62.96%) -0.7934* H 11 s(100.00%) -1.0000 -0.0031 47. (0.02018) BD*( 1) C 4- H 12 ( 37.37%) 0.6113* C 4 s( 22.84%)p 3.37( 77.08%)d 0.00( 0.08%) 0.0000 -0.4778 -0.0089 -0.0014 -0.0328 -0.0020 0.3576 0.0111 -0.8009 0.0128 0.0006 -0.0032 0.0175 0.0033 -0.0227 ( 62.63%) -0.7914* H 12 s(100.00%) -1.0000 -0.0043 48. (0.01451) BD*( 1) C 5- C 6 ( 50.02%) 0.7072* C 5 s( 27.15%)p 2.68( 72.80%)d 0.00( 0.05%) 0.0000 0.5210 -0.0061 -0.0022 -0.2772 -0.0266 0.7029 -0.0042 0.3954 0.0040 -0.0086 -0.0046 0.0159 -0.0121 -0.0039 ( 49.98%) -0.7070* C 6 s( 27.09%)p 2.69( 72.86%)d 0.00( 0.05%) 0.0000 0.5205 -0.0059 -0.0022 0.2616 -0.0221 -0.7103 -0.0148 -0.3936 -0.0028 -0.0110 -0.0073 0.0149 -0.0099 -0.0038 49. (0.01378) BD*( 1) C 5- H 9 ( 37.99%) 0.6163* C 5 s( 22.83%)p 3.38( 77.08%)d 0.00( 0.09%) 0.0000 -0.4777 -0.0090 -0.0020 0.0564 0.0133 -0.1120 0.0175 0.8687 -0.0033 0.0005 -0.0021 0.0076 0.0007 -0.0286 ( 62.01%) -0.7875* H 9 s(100.00%) -1.0000 -0.0028 50. (0.01015) BD*( 1) C 5- H 10 ( 37.48%) 0.6122* C 5 s( 23.54%)p 3.24( 76.38%)d 0.00( 0.08%) 0.0000 -0.4852 -0.0018 -0.0017 0.5081 -0.0023 0.6786 -0.0092 -0.2117 0.0163 -0.0221 0.0074 0.0101 0.0073 0.0117 ( 62.52%) -0.7907* H 10 s(100.00%) -1.0000 -0.0016 51. (0.01382) BD*( 1) C 6- H 7 ( 37.97%) 0.6162* C 6 s( 22.82%)p 3.38( 77.09%)d 0.00( 0.09%) 0.0000 -0.4776 -0.0090 -0.0019 -0.0627 0.0214 0.1081 -0.0037 -0.8688 0.0030 0.0007 -0.0053 0.0061 0.0003 -0.0285 ( 62.03%) -0.7876* H 7 s(100.00%) -1.0000 -0.0028 52. (0.01017) BD*( 1) C 6- H 8 ( 37.48%) 0.6122* C 6 s( 23.58%)p 3.24( 76.34%)d 0.00( 0.08%) 0.0000 -0.4856 -0.0020 -0.0017 0.8400 -0.0086 -0.1496 0.0048 0.1872 -0.0164 0.0089 -0.0111 0.0021 -0.0219 0.0123 ( 62.52%) -0.7907* H 8 s(100.00%) -1.0000 -0.0016 53. (0.02003) BD*( 1) O 14- H 15 ( 24.04%) 0.4903* O 14 s( 21.68%)p 3.60( 78.11%)d 0.01( 0.20%) 0.0000 -0.4655 0.0115 -0.0026 -0.8658 -0.0224 0.1724 -0.0249 0.0248 0.0015 0.0333 0.0012 -0.0005 -0.0176 0.0247 ( 75.96%) -0.8716* H 15 s(100.00%) -0.9999 0.0103 54. (0.00361) RY ( 1) C 1 s( 0.28%)p99.99( 94.61%)d18.03( 5.11%) 0.0000 -0.0124 0.0498 -0.0141 -0.0099 0.2710 0.0142 0.8654 0.0180 0.3507 0.0970 -0.0558 -0.1234 0.1301 0.0802 55. (0.00184) RY ( 2) C 1 s( 3.97%)p20.80( 82.64%)d 3.37( 13.39%) 0.0000 0.0023 0.1991 -0.0091 0.0148 -0.2412 0.0058 -0.3048 0.0209 0.8213 -0.1307 0.0724 -0.2692 -0.0119 0.1975 56. (0.00104) RY ( 3) C 1 s( 1.25%)p62.31( 77.76%)d16.82( 20.99%) 0.0000 -0.0111 0.1112 -0.0002 0.0088 -0.8438 0.0060 0.2452 -0.0062 -0.0734 0.0659 -0.2066 0.1211 0.3532 -0.1532 57. (0.00040) RY ( 4) C 1 s( 27.16%)p 0.05( 1.34%)d 2.63( 71.50%) 0.0000 0.0024 0.5163 -0.0712 0.0057 0.1132 -0.0128 -0.0137 -0.0113 0.0074 -0.1615 -0.7192 0.2293 -0.3449 0.0125 58. (0.00028) RY ( 5) C 1 s( 60.87%)p 0.05( 3.14%)d 0.59( 36.00%) 0.0000 0.0008 0.7586 -0.1824 -0.0019 0.0284 -0.0108 0.0689 0.0041 -0.1602 -0.0420 0.5748 0.0294 0.0112 -0.1637 59. (0.00009) RY ( 6) C 1 s( 0.59%)p 9.53( 5.63%)d99.99( 93.78%) 60. (0.00003) RY ( 7) C 1 s( 4.85%)p 1.48( 7.20%)d18.15( 87.96%) 61. (0.00002) RY ( 8) C 1 s( 58.61%)p 0.18( 10.63%)d 0.52( 30.76%) 62. (0.00001) RY ( 9) C 1 s( 4.20%)p 0.79( 3.34%)d22.01( 92.46%) 63. (0.00000) RY (10) C 1 s( 38.24%)p 0.37( 13.98%)d 1.25( 47.78%) 64. (0.00606) RY ( 1) C 2 s( 3.30%)p28.55( 94.33%)d 0.71( 2.36%) 0.0000 0.0387 0.1537 0.0889 0.0055 -0.0767 0.0327 -0.9667 -0.0004 0.0428 -0.0058 0.0042 0.0025 -0.1526 0.0170 65. (0.00365) RY ( 2) C 2 s( 1.46%)p60.58( 88.23%)d 7.08( 10.31%) 0.0000 0.0213 0.1188 -0.0018 -0.0157 -0.9300 -0.0063 0.1307 0.0030 -0.0111 0.1877 -0.0008 0.0262 -0.2541 -0.0514 66. (0.00233) RY ( 3) C 2 s( 0.22%)p64.10( 14.24%)d99.99( 85.54%) 0.0000 -0.0005 0.0456 0.0119 0.0038 0.0297 0.0032 -0.0065 0.0183 -0.3756 -0.0310 0.4010 0.8318 -0.0043 -0.0409 67. (0.00168) RY ( 4) C 2 s( 8.93%)p 6.59( 58.79%)d 3.62( 32.28%) 0.0000 -0.0015 0.2980 -0.0214 0.0083 0.0394 0.0053 0.0265 -0.0271 -0.7647 -0.1008 0.2499 -0.4826 -0.1009 0.0846 68. (0.00109) RY ( 5) C 2 s( 27.18%)p 0.46( 12.37%)d 2.22( 60.44%) 0.0000 -0.0095 0.5211 -0.0126 0.0094 0.1673 0.0181 0.1799 0.0068 0.2508 -0.4458 -0.1149 0.1176 -0.6140 0.0403 69. (0.00059) RY ( 6) C 2 s( 38.85%)p 0.09( 3.67%)d 1.48( 57.48%) 0.0000 0.0141 0.6221 -0.0361 0.0344 -0.1603 0.0117 0.0034 0.0026 0.0982 -0.2053 -0.1086 0.0685 0.7144 0.0768 70. (0.00041) RY ( 7) C 2 s( 27.13%)p 0.26( 7.10%)d 2.42( 65.77%) 0.0000 -0.0136 0.4320 -0.2907 -0.0059 0.2550 -0.0242 0.0307 0.0009 0.0667 0.7802 0.0015 0.0199 -0.0982 -0.1972 71. (0.00009) RY ( 8) C 2 s( 16.29%)p 1.04( 16.99%)d 4.10( 66.72%) 72. (0.00007) RY ( 9) C 2 s( 75.18%)p 0.06( 4.43%)d 0.27( 20.38%) 73. (0.00000) RY (10) C 2 s( 1.69%)p 0.01( 0.02%)d58.24( 98.30%) 74. (0.00599) RY ( 1) C 3 s( 1.58%)p59.48( 94.00%)d 2.80( 4.42%) 0.0000 0.0066 0.1222 0.0289 -0.0256 -0.6203 0.0200 -0.7444 -0.0021 0.0051 0.1219 0.0040 0.0135 0.1685 -0.0269 75. (0.00389) RY ( 2) C 3 s( 0.19%)p99.99( 93.74%)d31.89( 6.07%) 0.0000 0.0037 -0.0295 0.0320 -0.0142 -0.7359 -0.0198 0.6137 -0.0004 -0.1363 -0.1872 0.0423 0.0090 0.1507 -0.0332 76. (0.00230) RY ( 3) C 3 s( 1.17%)p70.93( 83.31%)d13.21( 15.52%) 0.0000 0.0009 0.1079 -0.0096 0.0001 -0.1044 -0.0013 0.0952 0.0076 0.9017 -0.0500 -0.3570 -0.1564 -0.0058 0.0269 77. (0.00079) RY ( 4) C 3 s( 11.54%)p 0.09( 1.04%)d 7.58( 87.42%) 0.0000 0.0014 0.3370 -0.0426 -0.0002 0.0027 0.0014 0.0133 0.0206 0.0989 -0.0607 0.6580 -0.6479 -0.0729 0.1121 78. (0.00065) RY ( 5) C 3 s( 48.81%)p 0.04( 2.01%)d 1.01( 49.18%) 0.0000 0.0043 0.6917 -0.0980 0.0100 -0.0432 -0.0062 -0.0263 -0.0075 -0.1317 -0.3774 -0.1696 0.2784 -0.4847 0.0903 79. (0.00044) RY ( 6) C 3 s( 0.10%)p62.40( 6.12%)d99.99( 93.79%) 0.0000 -0.0092 -0.0124 0.0272 -0.0308 0.1877 0.0000 -0.1572 -0.0005 0.0163 -0.7873 0.0270 0.0039 0.5388 -0.1639 80. (0.00029) RY ( 7) C 3 s( 37.82%)p 0.15( 5.55%)d 1.50( 56.63%) 0.0000 -0.0066 0.5809 -0.2018 -0.0196 0.1437 0.0172 0.1772 -0.0024 -0.0525 0.4188 -0.0728 0.0995 0.5817 -0.1931 81. (0.00008) RY ( 8) C 3 s( 0.68%)p20.28( 13.86%)d99.99( 85.45%) 82. (0.00003) RY ( 9) C 3 s( 95.83%)p 0.01( 0.66%)d 0.04( 3.51%) 83. (0.00001) RY (10) C 3 s( 2.36%)p 0.01( 0.03%)d41.36( 97.61%) 84. (0.00338) RY ( 1) C 4 s( 0.06%)p99.99( 93.51%)d99.99( 6.43%) 0.0000 -0.0123 0.0179 -0.0100 0.0034 0.7213 -0.0187 -0.3831 -0.0227 -0.5169 0.1044 0.1293 -0.1399 0.0834 0.1007 85. (0.00216) RY ( 2) C 4 s( 4.73%)p17.60( 83.27%)d 2.54( 12.00%) 0.0000 0.0060 0.2171 -0.0123 0.0140 -0.5319 0.0121 0.1269 -0.0209 -0.7300 -0.0043 0.0426 -0.2846 -0.1161 0.1538 86. (0.00108) RY ( 3) C 4 s( 5.90%)p12.66( 74.65%)d 3.30( 19.45%) 0.0000 -0.0091 0.2426 -0.0042 0.0140 -0.3695 0.0070 -0.7770 0.0058 0.0778 0.3211 0.1031 0.2456 0.0628 -0.1287 87. (0.00050) RY ( 4) C 4 s( 51.18%)p 0.10( 4.93%)d 0.86( 43.88%) 0.0000 0.0029 0.7101 -0.0875 -0.0050 0.1722 0.0184 0.1370 0.0054 0.0227 -0.3422 0.2759 0.4161 -0.2604 0.0682 88. (0.00031) RY ( 5) C 4 s( 28.46%)p 0.24( 6.87%)d 2.27( 64.67%) 0.0000 -0.0005 0.5229 -0.1055 -0.0069 0.1194 0.0051 -0.0718 -0.0069 0.2218 0.0778 -0.5735 -0.5392 -0.0807 -0.1202 89. (0.00010) RY ( 6) C 4 s( 0.80%)p 4.23( 3.38%)d99.99( 95.82%) 0.0000 0.0009 -0.0607 0.0656 -0.0253 0.0840 -0.0088 0.1280 -0.0095 0.0976 0.6310 0.0679 0.0313 -0.6918 0.2755 90. (0.00004) RY ( 7) C 4 s( 43.55%)p 0.28( 12.00%)d 1.02( 44.45%) 91. (0.00002) RY ( 8) C 4 s( 7.86%)p 1.11( 8.68%)d10.62( 83.46%) 92. (0.00001) RY ( 9) C 4 s( 28.40%)p 0.37( 10.39%)d 2.16( 61.22%) 93. (0.00000) RY (10) C 4 s( 29.07%)p 0.09( 2.58%)d 2.35( 68.35%) 94. (0.00368) RY ( 1) C 5 s( 2.43%)p37.31( 90.56%)d 2.89( 7.01%) 0.0000 -0.0152 0.1550 -0.0030 -0.0171 -0.3557 -0.0252 -0.6565 0.0193 0.5889 -0.1403 0.0407 -0.0007 0.0409 0.2170 95. (0.00129) RY ( 2) C 5 s( 2.46%)p30.27( 74.48%)d 9.37( 23.06%) 0.0000 0.0168 0.1545 -0.0214 0.0072 0.4088 0.0067 0.4077 0.0080 0.6414 0.3572 0.1652 0.0203 -0.0662 0.2663 96. (0.00069) RY ( 3) C 5 s( 1.24%)p72.05( 89.03%)d 7.88( 9.74%) 0.0000 0.0006 0.1106 -0.0109 -0.0132 0.7384 0.0133 -0.5561 0.0036 -0.1883 0.0884 -0.2022 0.1823 -0.0996 0.0742 97. (0.00029) RY ( 4) C 5 s( 70.73%)p 0.07( 5.28%)d 0.34( 23.99%) 0.0000 -0.0038 0.8271 -0.1525 0.0102 -0.1580 0.0110 -0.0365 -0.0003 -0.1621 0.3083 0.1348 -0.0837 -0.1207 -0.3242 98. (0.00019) RY ( 5) C 5 s( 3.50%)p 0.57( 2.00%)d27.00( 94.50%) 0.0000 0.0021 0.1706 -0.0768 -0.0035 -0.0810 -0.0005 0.1119 -0.0019 0.0302 0.1368 -0.4731 0.3899 0.7409 0.0396 99. (0.00010) RY ( 6) C 5 s( 11.29%)p 0.70( 7.91%)d 7.15( 80.80%) 100. (0.00008) RY ( 7) C 5 s( 7.69%)p 1.81( 13.90%)d10.20( 78.41%) 101. (0.00001) RY ( 8) C 5 s( 14.79%)p 0.68( 10.09%)d 5.08( 75.12%) 102. (0.00001) RY ( 9) C 5 s( 8.26%)p 0.33( 2.74%)d10.77( 89.00%) 103. (0.00000) RY (10) C 5 s( 77.66%)p 0.05( 4.24%)d 0.23( 18.09%) 104. (0.00365) RY ( 1) C 6 s( 2.18%)p41.73( 90.77%)d 3.24( 7.05%) 0.0000 -0.0145 0.1467 -0.0041 -0.0306 -0.7073 0.0059 0.2350 -0.0183 -0.5924 0.0570 -0.0202 -0.0260 -0.1340 0.2196 105. (0.00131) RY ( 2) C 6 s( 2.05%)p37.20( 76.24%)d10.60( 21.72%) 0.0000 0.0171 0.1402 -0.0235 0.0102 0.5635 0.0014 -0.1047 -0.0079 -0.6586 -0.0972 -0.1212 -0.0940 0.3365 0.2664 106. (0.00073) RY ( 3) C 6 s( 1.66%)p53.67( 88.89%)d 5.71( 9.45%) 0.0000 0.0011 0.1274 -0.0184 -0.0005 0.2107 -0.0193 0.9098 -0.0035 0.1285 -0.1011 -0.0029 0.2582 0.1018 0.0851 107. (0.00032) RY ( 4) C 6 s( 72.48%)p 0.08( 6.08%)d 0.30( 21.43%) 0.0000 -0.0038 0.8411 -0.1317 0.0147 -0.1507 -0.0006 -0.1056 -0.0007 0.1635 -0.0472 -0.0752 -0.0717 0.3456 -0.2862 108. (0.00019) RY ( 5) C 6 s( 0.56%)p 3.05( 1.72%)d99.99( 97.71%) 0.0000 0.0024 0.0599 -0.0452 -0.0044 0.0370 -0.0023 -0.1211 0.0008 -0.0341 0.7662 0.0946 0.5908 0.1548 0.0900 109. (0.00009) RY ( 6) C 6 s( 14.69%)p 0.55( 8.01%)d 5.26( 77.30%) 110. (0.00009) RY ( 7) C 6 s( 6.82%)p 1.89( 12.89%)d11.76( 80.28%) 111. (0.00001) RY ( 8) C 6 s( 22.50%)p 0.43( 9.65%)d 3.01( 67.84%) 112. (0.00001) RY ( 9) C 6 s( 4.43%)p 0.18( 0.78%)d21.41( 94.80%) 113. (0.00000) RY (10) C 6 s( 72.68%)p 0.07( 5.19%)d 0.30( 22.14%) 114. (0.00160) RY ( 1) H 7 s(100.00%) -0.0028 1.0000 115. (0.00115) RY ( 1) H 8 s(100.00%) -0.0016 1.0000 116. (0.00164) RY ( 1) H 9 s(100.00%) -0.0028 1.0000 117. (0.00114) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 118. (0.00160) RY ( 1) H 11 s(100.00%) -0.0031 1.0000 119. (0.00192) RY ( 1) H 12 s(100.00%) -0.0043 1.0000 120. (0.00423) RY ( 1)Cl 13 s( 0.03%)p99.99( 43.75%)d99.99( 56.21%) 0.0000 0.0000 0.0003 0.0182 -0.0027 0.0000 -0.0017 -0.0276 0.0000 -0.0001 0.0501 0.0000 -0.0013 0.6590 0.0341 0.7329 -0.1471 -0.0147 0.0441 121. (0.00182) RY ( 2)Cl 13 s( 0.00%)p 1.00( 56.30%)d 0.78( 43.70%) 0.0000 0.0000 0.0029 0.0037 -0.0007 0.0000 -0.0110 -0.2198 0.0000 0.0031 -0.7165 0.0000 -0.0003 0.0341 -0.6136 0.0259 -0.0211 -0.2363 0.0593 122. (0.00112) RY ( 3)Cl 13 s( 20.70%)p 2.43( 50.23%)d 1.40( 29.07%) 0.0000 0.0000 0.0193 0.4536 -0.0289 0.0000 -0.0874 -0.6596 0.0000 0.0070 0.2419 0.0000 -0.0029 -0.0321 0.1556 -0.0533 -0.0014 -0.4715 0.2033 123. (0.00010) RY ( 4)Cl 13 s( 13.02%)p 1.64( 21.34%)d 5.04( 65.64%) 0.0000 0.0000 -0.0019 0.3577 0.0479 0.0000 0.0014 0.4144 0.0000 -0.0123 0.2015 0.0000 0.0012 -0.0298 -0.2530 0.0536 -0.0226 -0.4809 -0.5981 124. (0.00005) RY ( 5)Cl 13 s( 0.76%)p65.58( 50.07%)d64.39( 49.16%) 125. (0.00003) RY ( 6)Cl 13 s( 30.37%)p 0.26( 7.96%)d 2.03( 61.68%) 126. (0.00002) RY ( 7)Cl 13 s( 1.84%)p 4.05( 7.46%)d49.23( 90.70%) 127. (0.00001) RY ( 8)Cl 13 s( 22.92%)p 1.24( 28.31%)d 2.13( 48.77%) 128. (0.00000) RY ( 9)Cl 13 s( 11.97%)p 2.91( 34.83%)d 4.44( 53.20%) 129. (0.00000) RY (10)Cl 13 s( 98.25%)p 0.00( 0.38%)d 0.01( 1.37%) 130. (0.00155) RY ( 1) O 14 s( 0.02%)p99.99( 90.20%)d99.99( 9.79%) 0.0000 0.0002 0.0087 0.0091 0.0004 -0.0011 -0.0002 0.0524 0.0005 0.9483 -0.0078 -0.1553 -0.2698 0.0107 0.0278 131. (0.00137) RY ( 2) O 14 s( 6.98%)p12.03( 84.01%)d 1.29( 9.01%) 0.0000 0.0024 0.2580 0.0570 0.0087 0.6232 -0.0011 -0.6711 0.0002 0.0350 -0.0740 0.0018 -0.0075 -0.2899 0.0222 132. (0.00012) RY ( 3) O 14 s( 86.71%)p 0.12( 10.55%)d 0.03( 2.74%) 0.0000 0.0042 0.8950 0.2570 0.0116 -0.2496 0.0012 0.2065 0.0003 -0.0211 -0.0324 -0.0109 0.0047 -0.1619 -0.0029 133. (0.00011) RY ( 4) O 14 s( 1.12%)p82.50( 92.08%)d 6.10( 6.80%) 0.0000 -0.0117 0.0763 0.0721 -0.0257 0.7304 -0.0042 0.6203 0.0021 -0.0434 0.1529 -0.0639 0.0188 0.1774 0.0935 134. (0.00002) RY ( 5) O 14 s( 22.33%)p 0.48( 10.78%)d 3.00( 66.89%) 135. (0.00002) RY ( 6) O 14 s( 3.55%)p 0.26( 0.92%)d26.94( 95.54%) 136. (0.00001) RY ( 7) O 14 s( 10.17%)p 0.13( 1.31%)d 8.70( 88.52%) 137. (0.00000) RY ( 8) O 14 s( 59.65%)p 0.02( 1.30%)d 0.65( 39.05%) 138. (0.00001) RY ( 9) O 14 s( 2.89%)p 3.07( 8.85%)d30.59( 88.26%) 139. (0.00000) RY (10) O 14 s( 6.64%)p 0.07( 0.49%)d13.99( 92.87%) 140. (0.00213) RY ( 1) H 15 s(100.00%) 0.0103 0.9999 141. (0.00175) RY ( 1) H 16 s(100.00%) -0.0035 1.0000 142. (0.00172) RY ( 1) H 17 s(100.00%) -0.0030 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 =============================================================================== 14. LP ( 2)Cl 13 -- -- 80.2 81.6 -- -- -- -- 15. LP ( 3)Cl 13 -- -- 169.7 79.0 -- -- -- -- 16. LP ( 1) O 14 -- -- 90.9 108.7 -- -- -- -- 17. LP ( 2) O 14 -- -- 2.2 25.8 -- -- -- -- 19. BD ( 1) C 1- C 6 74.2 235.2 73.8 234.1 1.1 105.8 56.3 1.0 22. BD ( 1) C 2- C 3 88.0 290.4 87.7 294.6 4.2 91.7 106.8 3.7 23. BD ( 2) C 2- C 3 88.0 290.4 176.2 277.8 88.3 178.9 310.5 89.0 24. BD ( 1) C 2- O 14 92.1 55.8 91.9 53.1 2.8 -- -- -- 25. BD ( 1) C 3- C 4 88.9 235.9 88.4 237.5 1.6 91.0 54.4 1.5 30. BD ( 1) C 5- C 6 62.6 110.9 62.2 112.6 1.6 117.7 289.2 1.5 35. BD ( 1) O 14- H 15 91.3 344.8 91.6 348.7 4.0 -- -- -- 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 13. LP ( 1)Cl 13 40. BD*( 1) C 2- C 3 0.78 1.33 0.029 13. LP ( 1)Cl 13 75. RY ( 2) C 3 1.19 1.66 0.040 14. LP ( 2)Cl 13 40. BD*( 1) C 2- C 3 3.03 0.97 0.048 14. LP ( 2)Cl 13 43. BD*( 1) C 3- C 4 3.30 0.74 0.044 14. LP ( 2)Cl 13 45. BD*( 1) C 4- C 5 0.56 0.71 0.018 14. LP ( 2)Cl 13 53. BD*( 1) O 14- H 15 3.45 0.74 0.045 14. LP ( 2)Cl 13 74. RY ( 1) C 3 0.60 1.29 0.025 15. LP ( 3)Cl 13 41. BD*( 2) C 2- C 3 10.73 0.36 0.055 16. LP ( 1) O 14 36. BD*( 1) C 1- C 2 0.84 0.93 0.025 16. LP ( 1) O 14 40. BD*( 1) C 2- C 3 6.31 1.16 0.076 16. LP ( 1) O 14 64. RY ( 1) C 2 3.16 1.36 0.059 17. LP ( 2) O 14 41. BD*( 2) C 2- C 3 36.19 0.36 0.101 17. LP ( 2) O 14 66. RY ( 3) C 2 1.60 2.10 0.052 17. LP ( 2) O 14 67. RY ( 4) C 2 0.62 1.43 0.027 18. BD ( 1) C 1- C 2 40. BD*( 1) C 2- C 3 2.40 1.19 0.048 18. BD ( 1) C 1- C 2 44. BD*( 1) C 3-Cl 13 5.43 0.68 0.054 18. BD ( 1) C 1- C 2 52. BD*( 1) C 6- H 8 1.25 1.01 0.032 18. BD ( 1) C 1- C 2 53. BD*( 1) O 14- H 15 1.98 0.96 0.039 18. BD ( 1) C 1- C 2 74. RY ( 1) C 3 1.63 1.52 0.044 18. BD ( 1) C 1- C 2 104. RY ( 1) C 6 0.79 1.65 0.032 18. BD ( 1) C 1- C 2 131. RY ( 2) O 14 0.69 1.78 0.031 19. BD ( 1) C 1- C 6 38. BD*( 1) C 1- H 16 0.51 0.96 0.020 19. BD ( 1) C 1- C 6 39. BD*( 1) C 1- H 17 0.54 0.97 0.020 19. BD ( 1) C 1- C 6 42. BD*( 1) C 2- O 14 2.98 0.87 0.045 19. BD ( 1) C 1- C 6 50. BD*( 1) C 5- H 10 1.59 0.98 0.035 19. BD ( 1) C 1- C 6 94. RY ( 1) C 5 0.94 1.61 0.035 20. BD ( 1) C 1- H 16 40. BD*( 1) C 2- C 3 0.98 1.11 0.030 20. BD ( 1) C 1- H 16 41. BD*( 2) C 2- C 3 5.62 0.50 0.047 20. BD ( 1) C 1- H 16 51. BD*( 1) C 6- H 7 2.26 0.92 0.041 20. BD ( 1) C 1- H 16 67. RY ( 4) C 2 0.56 1.58 0.027 21. BD ( 1) C 1- H 17 40. BD*( 1) C 2- C 3 2.39 1.11 0.046 21. BD ( 1) C 1- H 17 41. BD*( 2) C 2- C 3 3.21 0.50 0.036 21. BD ( 1) C 1- H 17 42. BD*( 1) C 2- O 14 0.79 0.82 0.023 21. BD ( 1) C 1- H 17 48. BD*( 1) C 5- C 6 2.69 0.85 0.043 21. BD ( 1) C 1- H 17 105. RY ( 2) C 6 0.56 1.44 0.025 22. BD ( 1) C 2- C 3 36. BD*( 1) C 1- C 2 1.90 1.07 0.040 22. BD ( 1) C 2- C 3 42. BD*( 1) C 2- O 14 0.61 1.02 0.022 22. BD ( 1) C 2- C 3 43. BD*( 1) C 3- C 4 2.01 1.08 0.041 22. BD ( 1) C 2- C 3 54. RY ( 1) C 1 0.76 1.52 0.030 22. BD ( 1) C 2- C 3 84. RY ( 1) C 4 0.55 1.58 0.026 23. BD ( 2) C 2- C 3 38. BD*( 1) C 1- H 16 2.55 0.73 0.039 23. BD ( 2) C 2- C 3 39. BD*( 1) C 1- H 17 1.47 0.74 0.029 23. BD ( 2) C 2- C 3 46. BD*( 1) C 4- H 11 1.97 0.74 0.034 23. BD ( 2) C 2- C 3 47. BD*( 1) C 4- H 12 3.37 0.74 0.044 23. BD ( 2) C 2- C 3 120. RY ( 1)Cl 13 2.07 0.95 0.040 23. BD ( 2) C 2- C 3 130. RY ( 1) O 14 1.05 1.30 0.033 24. BD ( 1) C 2- O 14 37. BD*( 1) C 1- C 6 0.87 1.19 0.029 24. BD ( 1) C 2- O 14 40. BD*( 1) C 2- C 3 0.88 1.45 0.032 24. BD ( 1) C 2- O 14 43. BD*( 1) C 3- C 4 1.62 1.22 0.040 25. BD ( 1) C 3- C 4 40. BD*( 1) C 2- C 3 2.62 1.20 0.050 25. BD ( 1) C 3- C 4 42. BD*( 1) C 2- O 14 4.22 0.92 0.055 25. BD ( 1) C 3- C 4 46. BD*( 1) C 4- H 11 0.56 1.01 0.021 25. BD ( 1) C 3- C 4 50. BD*( 1) C 5- H 10 1.21 1.02 0.031 25. BD ( 1) C 3- C 4 65. RY ( 2) C 2 1.47 1.62 0.044 25. BD ( 1) C 3- C 4 94. RY ( 1) C 5 0.79 1.66 0.032 25. BD ( 1) C 3- C 4 121. RY ( 2)Cl 13 0.53 1.24 0.023 26. BD ( 1) C 3-Cl 13 36. BD*( 1) C 1- C 2 3.49 1.01 0.053 26. BD ( 1) C 3-Cl 13 42. BD*( 1) C 2- O 14 1.00 0.96 0.028 26. BD ( 1) C 3-Cl 13 45. BD*( 1) C 4- C 5 1.50 0.98 0.034 26. BD ( 1) C 3-Cl 13 65. RY ( 2) C 2 0.87 1.66 0.034 26. BD ( 1) C 3-Cl 13 84. RY ( 1) C 4 0.50 1.52 0.025 27. BD ( 1) C 4- C 5 43. BD*( 1) C 3- C 4 0.68 0.93 0.022 27. BD ( 1) C 4- C 5 44. BD*( 1) C 3-Cl 13 4.49 0.64 0.048 27. BD ( 1) C 4- C 5 52. BD*( 1) C 6- H 8 1.55 0.98 0.035 27. BD ( 1) C 4- C 5 75. RY ( 2) C 3 0.82 1.48 0.031 27. BD ( 1) C 4- C 5 104. RY ( 1) C 6 0.91 1.61 0.034 28. BD ( 1) C 4- H 11 40. BD*( 1) C 2- C 3 2.29 1.11 0.045 28. BD ( 1) C 4- H 11 41. BD*( 2) C 2- C 3 2.63 0.50 0.032 28. BD ( 1) C 4- H 11 48. BD*( 1) C 5- C 6 2.71 0.85 0.043 28. BD ( 1) C 4- H 11 76. RY ( 3) C 3 0.53 1.29 0.023 28. BD ( 1) C 4- H 11 95. RY ( 2) C 5 0.52 1.46 0.025 29. BD ( 1) C 4- H 12 40. BD*( 1) C 2- C 3 0.99 1.11 0.030 29. BD ( 1) C 4- H 12 41. BD*( 2) C 2- C 3 4.42 0.50 0.042 29. BD ( 1) C 4- H 12 49. BD*( 1) C 5- H 9 2.18 0.92 0.040 29. BD ( 1) C 4- H 12 76. RY ( 3) C 3 0.74 1.29 0.028 30. BD ( 1) C 5- C 6 39. BD*( 1) C 1- H 17 1.59 0.96 0.035 30. BD ( 1) C 5- C 6 46. BD*( 1) C 4- H 11 1.46 0.96 0.034 30. BD ( 1) C 5- C 6 50. BD*( 1) C 5- H 10 0.54 0.98 0.020 30. BD ( 1) C 5- C 6 52. BD*( 1) C 6- H 8 0.54 0.98 0.020 30. BD ( 1) C 5- C 6 54. RY ( 1) C 1 0.52 1.38 0.024 30. BD ( 1) C 5- C 6 84. RY ( 1) C 4 0.51 1.43 0.024 31. BD ( 1) C 5- H 9 47. BD*( 1) C 4- H 12 2.39 0.91 0.042 31. BD ( 1) C 5- H 9 51. BD*( 1) C 6- H 7 2.57 0.91 0.043 31. BD ( 1) C 5- H 9 84. RY ( 1) C 4 0.58 1.38 0.025 32. BD ( 1) C 5- H 10 37. BD*( 1) C 1- C 6 2.89 0.85 0.044 32. BD ( 1) C 5- H 10 43. BD*( 1) C 3- C 4 2.84 0.88 0.045 33. BD ( 1) C 6- H 7 38. BD*( 1) C 1- H 16 2.50 0.90 0.042 33. BD ( 1) C 6- H 7 49. BD*( 1) C 5- H 9 2.55 0.91 0.043 34. BD ( 1) C 6- H 8 36. BD*( 1) C 1- C 2 2.90 0.87 0.045 34. BD ( 1) C 6- H 8 45. BD*( 1) C 4- C 5 2.93 0.84 0.044 34. BD ( 1) C 6- H 8 56. RY ( 3) C 1 0.53 1.43 0.025 35. BD ( 1) O 14- H 15 36. BD*( 1) C 1- C 2 4.47 1.11 0.063 35. BD ( 1) O 14- H 15 64. RY ( 1) C 2 0.97 1.54 0.034 35. BD ( 1) O 14- H 15 65. RY ( 2) C 2 0.69 1.76 0.031 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H9OCl) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.19385 2. CR ( 1) C 2 2.00000 -10.25382 3. CR ( 1) C 3 2.00000 -10.23167 4. CR ( 1) C 4 1.99999 -10.19559 5. CR ( 1) C 5 1.99999 -10.18550 6. CR ( 1) C 6 1.99999 -10.18521 7. CR ( 1)Cl 13 2.00000 -101.49117 8. CR ( 2)Cl 13 1.99999 -9.52722 9. CR ( 3)Cl 13 1.99999 -7.23048 10. CR ( 4)Cl 13 1.99999 -7.22216 11. CR ( 5)Cl 13 2.00000 -7.22170 12. CR ( 1) O 14 2.00000 -19.18218 13. LP ( 1)Cl 13 1.99452 -0.68692 75(v),40(v) 14. LP ( 2)Cl 13 1.96241 -0.32208 53(r),43(v),40(v),74(v) 45(r) 15. LP ( 3)Cl 13 1.95427 -0.31820 41(v) 16. LP ( 1) O 14 1.97845 -0.51579 40(v),64(v),36(v) 17. LP ( 2) O 14 1.86610 -0.31726 41(v),66(v),67(v) 18. BD ( 1) C 1- C 2 1.96527 -0.54588 44(v),40(g),53(v),74(v) 52(v),104(v),131(v) 19. BD ( 1) C 1- C 6 1.98069 -0.51109 42(v),50(v),94(v),39(g) 38(g) 20. BD ( 1) C 1- H 16 1.97023 -0.46292 41(v),51(v),40(v),67(v) 21. BD ( 1) C 1- H 17 1.97274 -0.46371 41(v),48(v),40(v),42(v) 105(v) 22. BD ( 1) C 2- C 3 1.98692 -0.65408 43(g),36(g),54(v),42(g) 84(v) 23. BD ( 2) C 2- C 3 1.95853 -0.28640 47(v),38(v),120(v),46(v) 39(v),130(v) 24. BD ( 1) C 2- O 14 1.99349 -0.80036 43(v),40(g),37(v) 25. BD ( 1) C 3- C 4 1.97977 -0.55425 42(v),40(g),65(v),50(v) 94(v),46(g),121(v) 26. BD ( 1) C 3-Cl 13 1.98643 -0.59538 36(v),45(v),42(v),65(v) 84(v) 27. BD ( 1) C 4- C 5 1.97389 -0.50724 44(v),52(v),104(v),75(v) 43(g) 28. BD ( 1) C 4- H 11 1.97534 -0.46230 48(v),41(v),40(v),76(v) 95(v) 29. BD ( 1) C 4- H 12 1.97469 -0.46044 41(v),49(v),40(v),76(v) 30. BD ( 1) C 5- C 6 1.98597 -0.50693 39(v),46(v),52(g),50(g) 54(v),84(v) 31. BD ( 1) C 5- H 9 1.98251 -0.45602 51(v),47(v),84(v) 32. BD ( 1) C 5- H 10 1.98083 -0.45773 37(v),43(v) 33. BD ( 1) C 6- H 7 1.98225 -0.45602 49(v),38(v) 34. BD ( 1) C 6- H 8 1.98163 -0.45779 45(v),36(v),56(v) 35. BD ( 1) O 14- H 15 1.98828 -0.68963 36(v),64(v),65(v) ------ non-Lewis ---------------------------------- 36. BD*( 1) C 1- C 2 0.02747 0.41620 37. BD*( 1) C 1- C 6 0.01145 0.38818 38. BD*( 1) C 1- H 16 0.01693 0.44776 39. BD*( 1) C 1- H 17 0.01302 0.45570 40. BD*( 1) C 2- C 3 0.03317 0.64767 41. BD*( 2) C 2- C 3 0.22200 0.03995 42. BD*( 1) C 2- O 14 0.02301 0.36111 43. BD*( 1) C 3- C 4 0.02473 0.42102 44. BD*( 1) C 3-Cl 13 0.03871 0.13511 45. BD*( 1) C 4- C 5 0.01357 0.38308 46. BD*( 1) C 4- H 11 0.01480 0.45643 47. BD*( 1) C 4- H 12 0.02018 0.44912 48. BD*( 1) C 5- C 6 0.01451 0.38920 49. BD*( 1) C 5- H 9 0.01378 0.45688 50. BD*( 1) C 5- H 10 0.01015 0.46839 51. BD*( 1) C 6- H 7 0.01382 0.45672 52. BD*( 1) C 6- H 8 0.01017 0.46834 53. BD*( 1) O 14- H 15 0.02003 0.41419 54. RY ( 1) C 1 0.00361 0.87034 55. RY ( 2) C 1 0.00184 1.01917 56. RY ( 3) C 1 0.00104 0.97081 57. RY ( 4) C 1 0.00040 1.87821 58. RY ( 5) C 1 0.00028 1.76680 59. RY ( 6) C 1 0.00009 2.10878 60. RY ( 7) C 1 0.00003 2.08561 61. RY ( 8) C 1 0.00002 3.14005 62. RY ( 9) C 1 0.00001 1.96406 63. RY (10) C 1 0.00000 2.64870 64. RY ( 1) C 2 0.00606 0.84765 65. RY ( 2) C 2 0.00365 1.06837 66. RY ( 3) C 2 0.00233 1.78348 67. RY ( 4) C 2 0.00168 1.11659 68. RY ( 5) C 2 0.00109 1.81378 69. RY ( 6) C 2 0.00059 1.79791 70. RY ( 7) C 2 0.00041 2.09433 71. RY ( 8) C 2 0.00009 2.05470 72. RY ( 9) C 2 0.00007 3.60789 73. RY (10) C 2 0.00000 2.34446 74. RY ( 1) C 3 0.00599 0.97206 75. RY ( 2) C 3 0.00389 0.97602 76. RY ( 3) C 3 0.00230 0.82496 77. RY ( 4) C 3 0.00079 1.77232 78. RY ( 5) C 3 0.00065 1.54412 79. RY ( 6) C 3 0.00044 2.12795 80. RY ( 7) C 3 0.00029 1.88293 81. RY ( 8) C 3 0.00008 1.74518 82. RY ( 9) C 3 0.00003 4.05287 83. RY (10) C 3 0.00001 2.31079 84. RY ( 1) C 4 0.00338 0.92476 85. RY ( 2) C 4 0.00216 0.96673 86. RY ( 3) C 4 0.00108 0.95503 87. RY ( 4) C 4 0.00050 1.71617 88. RY ( 5) C 4 0.00031 1.75467 89. RY ( 6) C 4 0.00010 2.15859 90. RY ( 7) C 4 0.00004 2.89850 91. RY ( 8) C 4 0.00002 2.12083 92. RY ( 9) C 4 0.00001 2.20837 93. RY (10) C 4 0.00000 2.66509 94. RY ( 1) C 5 0.00368 1.10178 95. RY ( 2) C 5 0.00129 1.00047 96. RY ( 3) C 5 0.00069 0.80437 97. RY ( 4) C 5 0.00029 1.74408 98. RY ( 5) C 5 0.00019 1.89629 99. RY ( 6) C 5 0.00010 2.21866 100. RY ( 7) C 5 0.00008 2.11761 101. RY ( 8) C 5 0.00001 2.00135 102. RY ( 9) C 5 0.00001 1.87555 103. RY (10) C 5 0.00000 3.60583 104. RY ( 1) C 6 0.00365 1.09991 105. RY ( 2) C 6 0.00131 0.98083 106. RY ( 3) C 6 0.00073 0.80203 107. RY ( 4) C 6 0.00032 1.68801 108. RY ( 5) C 6 0.00019 1.89432 109. RY ( 6) C 6 0.00009 2.26124 110. RY ( 7) C 6 0.00009 2.12640 111. RY ( 8) C 6 0.00001 2.00985 112. RY ( 9) C 6 0.00001 1.99730 113. RY (10) C 6 0.00000 3.51132 114. RY ( 1) H 7 0.00160 0.67183 115. RY ( 1) H 8 0.00115 0.65405 116. RY ( 1) H 9 0.00164 0.67265 117. RY ( 1) H 10 0.00114 0.65403 118. RY ( 1) H 11 0.00160 0.66085 119. RY ( 1) H 12 0.00192 0.66883 120. RY ( 1)Cl 13 0.00423 0.66743 121. RY ( 2)Cl 13 0.00182 0.68626 122. RY ( 3)Cl 13 0.00112 0.55413 123. RY ( 4)Cl 13 0.00010 0.82469 124. RY ( 5)Cl 13 0.00005 0.76654 125. RY ( 6)Cl 13 0.00003 1.08682 126. RY ( 7)Cl 13 0.00002 0.86901 127. RY ( 8)Cl 13 0.00001 0.87401 128. RY ( 9)Cl 13 0.00000 0.81906 129. RY (10)Cl 13 0.00000 4.16415 130. RY ( 1) O 14 0.00155 1.01209 131. RY ( 2) O 14 0.00137 1.23087 132. RY ( 3) O 14 0.00012 1.87140 133. RY ( 4) O 14 0.00011 1.27107 134. RY ( 5) O 14 0.00002 2.36832 135. RY ( 6) O 14 0.00002 1.93805 136. RY ( 7) O 14 0.00001 2.27409 137. RY ( 8) O 14 0.00000 2.90863 138. RY ( 9) O 14 0.00001 1.98582 139. RY (10) O 14 0.00000 2.55253 140. RY ( 1) H 15 0.00213 0.68509 141. RY ( 1) H 16 0.00175 0.66959 142. RY ( 1) H 17 0.00172 0.65978 ------------------------------- Total Lewis 69.37515 ( 99.1074%) Valence non-Lewis 0.54149 ( 0.7736%) Rydberg non-Lewis 0.08336 ( 0.1191%) ------------------------------- Total unit 1 70.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 13 3 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 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) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/3 0.06613993 2 3 0 44 0 1.960 1.083 2 32/62 0.06257221 35 78 0 0 0 0.222 0.077 QPNRT(32/62): D(0)=0.06638796; D(w)=0.06257221; dbmax=0.222; dbrms=0.077 Timing(sec): search=1.29; Gram matrix=0.09; minimize=0.01; other=0.14 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 1 0 0 0 0 0 0 0 0 0 1 1 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 1 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 4. C 0 0 1 0 1 0 0 0 0 0 1 1 0 0 0 0 0 5. C 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 13. Cl 0 0 1 0 0 0 0 0 0 0 0 0 3 0 0 0 0 14. O 0 1 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 16. H 1 0 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 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 35.68 2 17.09 ( C 2- C 3), C 2- O 14, C 3, ( O 14) 3 4.49 ( C 2- C 3), C 3-Cl 13, C 2, (Cl 13) 4 3.71 ( C 2- C 3), C 3- C 4, ( C 4- H 12), C 2 5 2.91 Cl 13- H 15, ( O 14- H 15), (Cl 13), O 14 6 2.81 ( C 1- C 2), C 2- C 3, ( C 3-Cl 13), Cl 13 7 2.63 C 4- C 5, ( C 4- H 12), ( C 5- H 9), H 12 8 2.34 C 1- C 6, ( C 1- H 16), ( C 6- H 7), H 7 9 2.20 C 5- C 6, ( C 5- H 9), ( C 6- H 7), H 9 10 2.13 ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 2 11 1.75 C 1- C 6, ( C 1- H 17), ( C 5- C 6), C 5 12 1.72 ( C 1- C 2), C 2- C 3, ( C 3-Cl 13), C 1 13 1.66 ( C 2- C 3), ( C 3- C 4), C 2, C 3 14 1.60 ( C 1- C 6), C 5- C 6, ( C 5- H 10), C 1 15 1.59 Cl 13- O 14, ( O 14- H 15), (Cl 13), H 15 16 1.58 C 1- C 6, ( C 1- H 16), ( C 6- H 7), H 16 17 1.45 C 3- C 4, ( C 3-Cl 13), ( C 4- C 5), C 5 18 1.38 ( C 4- C 5), C 5- C 6, ( C 6- H 8), H 8 19 1.32 C 3- C 4, ( C 3-Cl 13), ( C 4- C 5), Cl 13 20 1.30 ( C 2- C 3), ( C 3- C 4), C 3, C 4 21 1.27 ( C 1- C 6), C 5- C 6, ( C 5- H 10), H 10 22 1.14 C 2- C 3, ( C 2- O 14), ( C 3- C 4), C 4 23 0.98 C 4- C 5, ( C 4- H 11), ( C 5- C 6), C 6 24 0.87 ( C 1- C 2), ( C 2- C 3), C 1, C 2 25 0.80 C 1- C 6, ( C 1- H 17), ( C 5- C 6), H 17 26 0.76 ( C 1- C 2), ( C 2- C 3), C 2, C 3 27 0.73 ( C 4- C 5), C 5- C 6, ( C 6- H 8), C 4 28 0.68 C 4- C 5, ( C 4- H 11), ( C 5- C 6), H 11 29 0.53 ( C 3- C 4), C 4- C 5, ( C 5- H 10), H 10 30 0.41 ( C 1- C 2), C 1- C 6, ( C 6- H 8), H 8 31 0.35 C 5- C 6, ( C 5- H 9), ( C 6- H 7), H 7 32 0.14 C 2- C 3, ( C 2- O 14), ( C 3- C 4), O 14 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0419 0.9342 0.0000 0.0000 0.0000 1.0400 0.0000 0.0000 0.0000 c --- 0.9244 0.0000 0.0000 0.0000 0.9966 0.0000 0.0000 0.0000 i --- 0.0099 0.0000 0.0000 0.0000 0.0434 0.0000 0.0000 0.0000 2. C t 0.9342 0.1363 1.7378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9244 --- 1.6091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0099 --- 0.1287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.7378 0.2082 1.0383 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.6091 --- 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1287 --- 0.0472 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0383 0.0317 0.9994 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9911 --- 0.9616 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0472 --- 0.0378 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.9994 0.0319 1.0333 0.0000 0.0000 0.9482 c 0.0000 0.0000 0.0000 0.9616 --- 0.9926 0.0000 0.0000 0.7203 i 0.0000 0.0000 0.0000 0.0378 --- 0.0407 0.0000 0.0000 0.2279 6. C t 1.0400 0.0000 0.0000 0.0000 1.0333 0.0098 0.9354 0.9748 0.0000 c 0.9966 0.0000 0.0000 0.0000 0.9926 --- 0.7104 0.7307 0.0000 i 0.0434 0.0000 0.0000 0.0000 0.0407 --- 0.2250 0.2441 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9354 0.0268 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7104 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2250 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9748 0.0000 0.0179 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7307 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2441 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9482 0.0000 0.0000 0.0000 0.0220 c 0.0000 0.0000 0.0000 0.0000 0.7203 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2279 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9659 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7241 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2419 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9622 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7128 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2494 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.9366 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6999 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2367 0.0000 0.0000 0.0000 0.0000 0.0000 13. Cl t 0.0000 0.0000 0.9720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. O t 0.0000 1.1582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2543 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 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9609 0.9745 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7151 0.7202 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2457 0.2543 2. C t 0.0000 0.0000 0.0000 0.0000 1.1582 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6877 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.4704 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.9720 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7954 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1766 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9622 0.9366 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7128 0.6999 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2494 0.2367 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 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 7. H t 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 8. H t 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 9. H t 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 10. H t 0.0180 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 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0068 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 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0263 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 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. Cl t 0.0000 0.0000 0.0000 2.9513 0.0159 0.0291 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0011 0.0005 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0149 0.0286 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 0.0159 1.8596 0.9549 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0011 --- 0.4585 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0149 --- 0.4965 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0291 0.9549 0.0159 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0005 0.4585 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0286 0.4965 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0158 0.0000 c 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 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 c 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 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9096 3.3563 0.5533 7.9030 2. C 3.8302 3.2212 0.6090 7.9330 3. C 3.7482 3.3956 0.3525 7.9127 4. C 3.9365 3.3655 0.5710 7.9365 5. C 3.9468 3.3987 0.5482 7.9576 6. C 3.9835 3.4302 0.5533 7.9864 7. H 0.9354 0.7104 0.2250 1.9245 8. H 0.9748 0.7307 0.2441 1.9854 9. H 0.9482 0.7203 0.2279 1.9404 10. H 0.9659 0.7241 0.2419 1.9679 11. H 0.9622 0.7128 0.2494 1.9380 12. H 0.9366 0.6999 0.2367 1.9258 13. Cl 1.0170 0.7969 0.2201 7.9367 14. O 2.1290 1.1473 0.9818 7.9772 15. H 0.9841 0.4590 0.5251 2.0000 16. H 0.9609 0.7151 0.2457 1.9532 17. H 0.9745 0.7202 0.2543 1.9651 $NRTSTR STR ! Wgt=35.68%; rhoNL=0.62485; D(0)=0.06639 LONE 13 3 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=17.09%; rhoNL=1.24647; D(0)=0.09373 LONE 3 1 13 3 14 1 END BOND S 1 2 S 1 6 S 1 16 S 1 17 S 2 3 D 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=4.49%; rhoNL=1.56733; D(0)=0.10509 LONE 2 1 13 2 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 S 2 3 S 2 14 S 3 4 D 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=3.71%; rhoNL=2.20210; D(0)=0.12456 LONE 2 1 13 3 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=2.91%; rhoNL=1.13215; D(0)=0.08933 LONE 13 2 14 3 END BOND S 1 2 S 1 6 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 13 15 END END STR ! Wgt=2.81%; rhoNL=2.33038; D(0)=0.12813 LONE 13 4 14 2 END BOND S 1 6 S 1 16 S 1 17 T 2 3 S 2 14 S 3 4 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=2.63%; rhoNL=2.49433; D(0)=0.13256 LONE 12 1 13 3 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 11 S 5 6 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=2.34%; rhoNL=2.47765; D(0)=0.13212 LONE 7 1 13 3 14 2 END BOND S 1 2 D 1 6 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 8 S 14 15 END END STR ! Wgt=2.20%; rhoNL=2.48703; D(0)=0.13237 LONE 9 1 13 3 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 D 5 6 S 5 10 S 6 8 S 14 15 END END STR ! Wgt=2.13%; rhoNL=2.23144; D(0)=0.12539 LONE 2 1 13 3 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.75%; rhoNL=2.30823; D(0)=0.12752 LONE 5 1 13 3 14 2 END BOND S 1 2 D 1 6 S 1 16 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.72%; rhoNL=2.50138; D(0)=0.13275 LONE 1 1 13 3 14 2 END BOND S 1 6 S 1 16 S 1 17 T 2 3 S 2 14 S 3 4 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.66%; rhoNL=2.49315; D(0)=0.13253 LONE 2 1 3 1 13 3 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 S 2 3 S 2 14 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.60%; rhoNL=2.30277; D(0)=0.12737 LONE 1 1 13 3 14 2 END BOND S 1 2 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 D 5 6 S 5 9 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.59%; rhoNL=2.15804; D(0)=0.12331 LONE 13 2 14 2 15 1 END BOND S 1 2 S 1 6 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 13 14 END END STR ! Wgt=1.58%; rhoNL=2.49508; D(0)=0.13258 LONE 13 3 14 2 16 1 END BOND S 1 2 D 1 6 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 8 S 14 15 END END STR ! Wgt=1.45%; rhoNL=2.52983; D(0)=0.13350 LONE 5 1 13 3 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 D 2 3 S 2 14 D 3 4 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.38%; rhoNL=2.55746; D(0)=0.13423 LONE 8 1 13 3 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 11 S 4 12 D 5 6 S 5 9 S 5 10 S 6 7 S 14 15 END END STR ! Wgt=1.32%; rhoNL=2.34738; D(0)=0.12860 LONE 13 4 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 D 2 3 S 2 14 D 3 4 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.30%; rhoNL=2.51626; D(0)=0.13314 LONE 3 1 4 1 13 3 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 S 2 3 S 2 14 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.27%; rhoNL=2.56403; D(0)=0.13440 LONE 10 1 13 3 14 2 END BOND S 1 2 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 13 S 4 5 S 4 11 S 4 12 D 5 6 S 5 9 S 6 7 S 6 8 S 14 15 END END STR ! Wgt=1.14%; rhoNL=2.57916; D(0)=0.13480 LONE 4 1 13 3 14 2 END BOND S 1 2 S 1 6 S 1 16 S 1 17 T 2 3 S 3 13 S 4 5 S 4 11 S 4 12 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 14 15 END END $END NBO analysis completed in 2.21 CPU seconds (2 wall seconds) Maximum scratch memory used by NBO was 53350296 words (407.03 MB) Maximum scratch memory used by G16NBO was 39604 words (0.30 MB) Opening RunExU unformatted file "/scratch/webmo-13362/557256/Gau-13812.EUF" Read unf file /scratch/webmo-13362/557256/Gau-13812.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C6H9OCl 2-chlorocyclohexanone enol in water NAtoms= 17 NBasis= 142 NBsUse= 142 ICharg= 0 Multip= 1 NE= 70 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= 17 LenBuf= 4000 NRI=1 N= 17 Recovered energy= -769.473475371 dipole= -0.786873223471 -0.199599368035 -0.044314384787 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C6H9Cl1O1\BESSELMAN\23-Jan-202 1\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solven t=Water) Geom=Connectivity\\C6H9OCl 2-chlorocyclohexanone enol in wate r\\0,1\C\C,1,1.507332457\C,2,1.342672843,1,121.9165145\C,3,1.50309808, 2,125.5079282,1,0.8926158,0\C,4,1.539290198,3,110.8101274,2,13.7743740 6,0\C,1,1.534890993,2,112.2426353,3,15.1206925,0\H,6,1.09814673,1,109. 363257,2,75.36691868,0\H,6,1.095656431,1,109.587335,2,-167.7401743,0\H ,5,1.09806162,4,109.2159545,3,76.77287852,0\H,5,1.095828104,4,109.3419 89,3,-166.4247658,0\H,4,1.097238285,3,109.6669573,2,135.2832427,0\H,4, 1.100322393,3,109.8374715,2,-108.3461468,0\Cl,3,1.784910823,2,118.6738 923,1,-178.3853081,0\O,2,1.362260779,3,125.4649984,4,-178.8225347,0\H, 14,0.97463976,2,108.9564779,3,1.68764366,0\H,1,1.099612049,2,108.58890 3,3,-107.5129158,0\H,1,1.097137928,2,108.0580498,3,137.7105294,0\\Vers ion=ES64L-G16RevC.01\State=1-A\HF=-769.4734754\RMSD=4.496e-09\Dipole=0 .350925,0.0532582,-0.731429\Quadrupole=-0.3192439,-0.4646497,0.7838936 ,-0.0592791,-2.1910565,0.0948655\PG=C01 [X(C6H9Cl1O1)]\\@ The archive entry for this job was punched. We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 4 minutes 21.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.5 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 23 06:16:18 2021.