Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556527/Gau-15061.inp" -scrdir="/scratch/webmo-13362/556527/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15062. 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 30-Dec-2020 ****************************************** %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=eth anol) 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=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ----------------------------- C8H8O acetophenone in ethanol ----------------------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51694 B2 1.49728 B3 1.40506 B4 1.39164 B5 1.39915 B6 1.39695 B7 1.40434 B8 1.08524 B9 1.0862 B10 1.08654 B11 1.08639 B12 1.08508 B13 1.22669 B14 1.09142 B15 1.09614 B16 1.09614 A1 119.01397 A2 118.43572 A3 120.57545 A4 119.92545 A5 120.01137 A6 119.08368 A7 120.4221 A8 119.81226 A9 120.01535 A10 120.08088 A11 120.94506 A12 120.40822 A13 108.98002 A14 110.99686 A15 110.99686 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -59.58799 D14 59.58799 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 1.516944 3 6 0 1.309375 0.000000 2.243160 4 6 0 1.295195 0.000000 3.648145 5 6 0 2.486141 0.000000 4.368093 6 6 0 3.710798 0.000000 3.691464 7 6 0 3.737385 0.000000 2.294769 8 6 0 2.543468 0.000000 1.572951 9 1 0 2.579765 0.000000 0.488320 10 1 0 4.687112 0.000000 1.767646 11 1 0 4.641517 0.000000 4.252108 12 1 0 2.464147 0.000000 5.454257 13 1 0 0.336252 0.000000 4.155906 14 8 0 -1.057944 0.000000 2.137840 15 1 0 -1.032083 0.000000 -0.354972 16 1 0 0.518036 0.882547 -0.392764 17 1 0 0.518036 -0.882547 -0.392764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516944 0.000000 3 C 2.597351 1.497282 0.000000 4 C 3.871240 2.493902 1.405057 0.000000 5 C 5.026045 3.782849 2.429015 1.391645 0.000000 6 C 5.234208 4.300995 2.804356 2.415991 1.399147 7 C 4.385660 3.817467 2.428558 2.792117 2.421628 8 C 2.990553 2.544085 1.404338 2.421697 2.795730 9 H 2.625575 2.777275 2.166416 3.410956 3.880903 10 H 5.009350 4.693812 3.411044 3.878322 3.406846 11 H 6.294768 5.387467 3.890892 3.400388 2.158495 12 H 5.985059 4.644830 3.412424 2.151392 1.086386 13 H 4.169487 2.660298 2.146058 1.085077 2.160334 14 O 2.385289 1.226685 2.369660 2.796119 4.187429 15 H 1.091421 2.137584 3.497530 4.630462 5.889418 16 H 1.096136 2.166619 2.890191 4.208541 5.226671 17 H 1.096136 2.166619 2.890191 4.208541 5.226671 6 7 8 9 10 6 C 0.000000 7 C 1.396948 0.000000 8 C 2.418834 1.395155 0.000000 9 H 3.396965 2.145540 1.085239 0.000000 10 H 2.157375 1.086205 2.152467 2.465276 0.000000 11 H 1.086536 2.156069 3.402895 4.291495 2.484881 12 H 2.159068 3.406390 3.882116 4.967283 4.304959 13 H 3.406357 3.877052 3.397567 4.299365 4.963242 14 O 5.015440 4.797895 3.645445 3.994226 5.756970 15 H 6.234466 5.456093 4.062198 3.708988 6.100385 16 H 5.258663 4.285549 2.957246 2.409549 4.777809 17 H 5.258663 4.285549 2.957246 2.409549 4.777809 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 4.306340 2.492719 0.000000 14 O 6.078979 4.837741 2.452829 0.000000 15 H 7.308552 6.780174 4.713848 2.492946 0.000000 16 H 6.273502 6.225262 4.637061 3.109109 1.784149 17 H 6.273502 6.225262 4.637061 3.109109 1.784149 16 17 16 H 0.000000 17 H 1.765094 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.684512 2.191307 -0.000000 2 6 0 0.252772 1.690067 -0.000000 3 6 0 0.000000 0.214276 -0.000000 4 6 0 -1.330755 -0.236586 -0.000000 5 6 0 -1.616743 -1.598528 0.000000 6 6 0 -0.573460 -2.530821 0.000000 7 6 0 0.753570 -2.094409 0.000000 8 6 0 1.040342 -0.729045 0.000000 9 1 0 2.076045 -0.404911 0.000000 10 1 0 1.564902 -2.816615 0.000000 11 1 0 -0.795078 -3.594515 0.000000 12 1 0 -2.649166 -1.936667 0.000000 13 1 0 -2.126856 0.500717 -0.000000 14 8 0 -0.682822 2.483427 -0.000000 15 1 0 1.678517 3.282712 -0.000000 16 1 0 2.226388 1.832148 0.882547 17 1 0 2.226388 1.832148 -0.882547 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6755782 1.2113949 0.9162983 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 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 113 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 113 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 400.4034703531 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.684512 2.191307 -0.000000 2 C 2 1.9255 1.100 0.252772 1.690067 -0.000000 3 C 3 1.9255 1.100 0.000000 0.214276 -0.000000 4 C 4 1.9255 1.100 -1.330755 -0.236586 -0.000000 5 C 5 1.9255 1.100 -1.616743 -1.598528 0.000000 6 C 6 1.9255 1.100 -0.573460 -2.530821 0.000000 7 C 7 1.9255 1.100 0.753570 -2.094409 0.000000 8 C 8 1.9255 1.100 1.040342 -0.729045 0.000000 9 H 9 1.4430 1.100 2.076045 -0.404911 0.000000 10 H 10 1.4430 1.100 1.564902 -2.816615 0.000000 11 H 11 1.4430 1.100 -0.795078 -3.594515 0.000000 12 H 12 1.4430 1.100 -2.649166 -1.936667 0.000000 13 H 13 1.4430 1.100 -2.126856 0.500717 -0.000000 14 O 14 1.7500 1.100 -0.682822 2.483427 -0.000000 15 H 15 1.4430 1.100 1.678517 3.282712 -0.000000 16 H 16 1.4430 1.100 2.226388 1.832148 0.882547 17 H 17 1.4430 1.100 2.226388 1.832148 -0.882547 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 151 RedAO= T EigKep= 4.72D-04 NBF= 113 38 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 113 38 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=100897428. 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= 6342348. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 883. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1026 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 883. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-15 for 1452 1424. Error on total polarization charges = 0.00720 SCF Done: E(RB3LYP) = -384.902100250 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0097 ********************************************************************** 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') Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14081 -10.28142 -10.20324 -10.20259 -10.20190 Alpha occ. eigenvalues -- -10.19859 -10.19819 -10.19747 -10.18659 -1.03863 Alpha occ. eigenvalues -- -0.86237 -0.77378 -0.75335 -0.72987 -0.63046 Alpha occ. eigenvalues -- -0.60935 -0.55340 -0.51259 -0.46662 -0.46048 Alpha occ. eigenvalues -- -0.44747 -0.44238 -0.42797 -0.41724 -0.39099 Alpha occ. eigenvalues -- -0.37940 -0.35991 -0.35408 -0.34768 -0.26149 Alpha occ. eigenvalues -- -0.25898 -0.25455 Alpha virt. eigenvalues -- -0.05817 -0.00869 0.03880 0.09276 0.11970 Alpha virt. eigenvalues -- 0.14813 0.15434 0.16066 0.16649 0.18259 Alpha virt. eigenvalues -- 0.18890 0.19981 0.22335 0.26845 0.29023 Alpha virt. eigenvalues -- 0.30232 0.31732 0.34842 0.36758 0.48042 Alpha virt. eigenvalues -- 0.50711 0.52085 0.53097 0.53895 0.55340 Alpha virt. eigenvalues -- 0.56582 0.58211 0.58557 0.59910 0.60003 Alpha virt. eigenvalues -- 0.60874 0.61387 0.64661 0.66642 0.67097 Alpha virt. eigenvalues -- 0.68840 0.72671 0.74721 0.76870 0.81558 Alpha virt. eigenvalues -- 0.82278 0.83269 0.84496 0.85926 0.87482 Alpha virt. eigenvalues -- 0.89934 0.90648 0.92958 0.94154 0.96498 Alpha virt. eigenvalues -- 0.98414 1.01460 1.03095 1.05675 1.08568 Alpha virt. eigenvalues -- 1.12723 1.15891 1.17999 1.24527 1.27914 Alpha virt. eigenvalues -- 1.30921 1.32026 1.41647 1.42470 1.42746 Alpha virt. eigenvalues -- 1.44972 1.45779 1.47847 1.48382 1.50275 Alpha virt. eigenvalues -- 1.65960 1.68242 1.75277 1.76402 1.79984 Alpha virt. eigenvalues -- 1.82848 1.85719 1.88585 1.90536 1.93118 Alpha virt. eigenvalues -- 1.97275 1.98833 2.02575 2.04677 2.05837 Alpha virt. eigenvalues -- 2.13604 2.13688 2.14799 2.17843 2.24288 Alpha virt. eigenvalues -- 2.26931 2.27425 2.28431 2.30008 2.38485 Alpha virt. eigenvalues -- 2.43213 2.50638 2.57921 2.58758 2.59800 Alpha virt. eigenvalues -- 2.64658 2.66323 2.74333 2.74516 2.76809 Alpha virt. eigenvalues -- 2.86432 2.95893 2.97399 3.14654 3.41135 Alpha virt. eigenvalues -- 3.95574 4.07584 4.10351 4.12396 4.22108 Alpha virt. eigenvalues -- 4.31035 4.33549 4.49097 4.70632 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14081 -10.28142 -10.20324 -10.20259 -10.20190 1 1 C 1S 0.00001 0.00112 -0.00009 -0.00008 -0.00000 2 2S 0.00012 -0.00019 -0.00005 -0.00004 -0.00000 3 2PX 0.00005 0.00018 0.00004 0.00002 0.00001 4 2PY 0.00002 -0.00002 0.00002 0.00002 -0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00144 0.00541 0.00011 -0.00012 0.00001 7 3PX 0.00039 -0.00228 -0.00032 -0.00005 -0.00003 8 3PY 0.00099 -0.00179 0.00017 0.00007 0.00007 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00003 -0.00050 0.00004 0.00005 -0.00000 11 4YY -0.00003 -0.00012 0.00000 0.00004 0.00000 12 4ZZ -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 13 4XY -0.00005 0.00005 -0.00002 -0.00001 -0.00001 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 -0.00004 0.99298 -0.00082 -0.00162 -0.00002 17 2S 0.00034 0.04893 -0.00026 -0.00025 -0.00005 18 2PX -0.00004 -0.00059 0.00002 0.00006 -0.00001 19 2PY 0.00001 0.00052 0.00012 0.00028 -0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00272 -0.01083 0.00292 0.00332 0.00122 22 3PX 0.00459 -0.00677 -0.00056 -0.00070 -0.00010 23 3PY -0.00282 0.00389 -0.00187 -0.00136 -0.00065 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00057 -0.00854 -0.00009 -0.00018 0.00001 26 4YY -0.00040 -0.00873 -0.00018 -0.00052 0.00001 27 4ZZ -0.00010 -0.00937 -0.00010 -0.00013 -0.00001 28 4XY 0.00045 -0.00057 -0.00001 -0.00006 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 -0.00001 0.00152 0.44356 0.88606 0.00815 32 2S 0.00001 -0.00022 0.02177 0.04481 0.00020 33 2PX 0.00010 -0.00024 -0.00021 0.00013 0.00002 34 2PY -0.00001 -0.00026 0.00028 -0.00018 0.00008 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00021 0.00584 -0.00142 -0.02147 0.00287 37 3PX -0.00358 0.00624 0.00124 0.00006 -0.00055 38 3PY 0.00017 0.00023 -0.00421 0.00367 -0.00279 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00001 -0.00025 -0.00442 -0.00795 -0.00004 41 4YY -0.00008 -0.00052 -0.00439 -0.00810 -0.00009 42 4ZZ -0.00002 -0.00021 -0.00439 -0.00833 -0.00015 43 4XY 0.00010 -0.00009 0.00006 -0.00010 -0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 -0.00001 0.02419 0.05626 0.00574 47 2S 0.00006 -0.00016 0.00104 0.00230 0.00035 48 2PX -0.00001 0.00008 -0.00018 -0.00027 -0.00000 49 2PY -0.00001 -0.00001 -0.00003 -0.00006 0.00006 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00169 0.00217 -0.00053 0.00761 -0.00380 52 3PX -0.00177 0.00143 -0.00009 0.00372 -0.00174 53 3PY -0.00075 0.00162 0.00151 -0.00129 0.00156 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00010 0.00014 -0.00035 -0.00094 -0.00006 56 4YY 0.00004 0.00002 -0.00030 -0.00078 0.00001 57 4ZZ 0.00002 -0.00005 -0.00029 -0.00071 -0.00003 58 4XY -0.00002 0.00005 -0.00002 -0.00009 -0.00001 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 0.00001 -0.00002 0.00105 0.00276 0.06109 62 2S 0.00002 -0.00008 -0.00013 0.00031 0.00242 63 2PX -0.00002 0.00001 -0.00002 0.00002 -0.00028 64 2PY 0.00003 -0.00004 -0.00002 -0.00003 0.00019 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00033 0.00121 0.00225 -0.00436 0.00762 67 3PX 0.00047 0.00016 0.00107 -0.00272 0.00405 68 3PY -0.00064 0.00088 0.00052 -0.00060 -0.00016 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00002 -0.00000 -0.00000 0.00001 -0.00087 71 4YY -0.00002 -0.00000 0.00002 0.00002 -0.00094 72 4ZZ 0.00002 -0.00003 -0.00007 0.00004 -0.00080 73 4XY -0.00000 0.00001 0.00000 0.00003 0.00014 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00000 0.00001 0.00893 -0.01397 0.98807 77 2S -0.00001 0.00004 0.00044 -0.00092 0.04943 78 2PX 0.00002 -0.00005 -0.00006 0.00002 0.00005 79 2PY -0.00001 -0.00001 -0.00003 -0.00001 0.00024 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00001 -0.00125 -0.00232 0.00489 -0.01815 82 3PX 0.00045 -0.00074 -0.00023 0.00052 -0.00090 83 3PY 0.00007 -0.00061 -0.00131 0.00266 -0.00437 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00001 -0.00005 0.00012 -0.00914 86 4YY -0.00000 0.00001 -0.00005 0.00010 -0.00926 87 4ZZ 0.00000 -0.00000 -0.00009 0.00005 -0.00949 88 4XY 0.00002 -0.00002 0.00003 -0.00002 -0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00001 -0.00004 0.04905 -0.02882 0.07163 92 2S 0.00006 -0.00019 0.00189 -0.00107 0.00295 93 2PX -0.00002 0.00006 -0.00001 -0.00001 0.00033 94 2PY -0.00002 0.00004 -0.00029 0.00014 0.00008 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00059 0.00189 0.00602 -0.00622 0.00735 97 3PX 0.00054 -0.00164 -0.00124 0.00242 -0.00375 98 3PY -0.00016 0.00076 0.00293 -0.00265 0.00139 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00000 -0.00001 -0.00068 0.00041 -0.00106 101 4YY -0.00002 0.00005 -0.00079 0.00055 -0.00093 102 4ZZ 0.00002 -0.00006 -0.00065 0.00041 -0.00090 103 4XY -0.00000 -0.00001 -0.00009 0.00004 -0.00011 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00001 0.88628 -0.44353 -0.01826 107 2S -0.00003 0.00010 0.04424 -0.02273 -0.00085 108 2PX -0.00002 -0.00002 -0.00009 0.00039 0.00004 109 2PY 0.00009 -0.00017 -0.00014 -0.00018 0.00006 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00178 -0.00484 -0.01454 0.01499 -0.00345 112 3PX -0.00085 0.00260 0.00309 -0.00503 0.00216 113 3PY 0.00052 -0.00118 0.00152 0.00026 0.00065 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00003 0.00005 -0.00846 0.00384 0.00019 116 4YY 0.00007 -0.00009 -0.00835 0.00377 0.00021 117 4ZZ 0.00003 -0.00002 -0.00857 0.00409 0.00020 118 4XY -0.00004 0.00003 0.00003 0.00015 0.00004 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.00000 0.00002 -0.00044 0.00019 -0.00007 122 2S 0.00025 -0.00085 0.00092 -0.00002 -0.00047 123 10 H 1S -0.00002 0.00007 -0.00001 -0.00007 0.00000 124 2S -0.00016 0.00054 0.00066 -0.00078 0.00087 125 11 H 1S 0.00002 -0.00003 -0.00005 0.00007 -0.00047 126 2S 0.00005 -0.00015 -0.00019 0.00057 0.00095 127 12 H 1S 0.00004 -0.00002 0.00002 -0.00009 0.00000 128 2S 0.00011 0.00013 0.00032 -0.00062 0.00086 129 13 H 1S 0.00009 -0.00011 -0.00009 -0.00001 -0.00008 130 2S -0.00052 -0.00019 -0.00030 0.00073 -0.00046 131 14 O 1S 0.99267 0.00000 -0.00002 0.00004 -0.00000 132 2S 0.02535 0.00095 -0.00009 0.00014 -0.00001 133 2PX 0.00081 -0.00004 -0.00001 0.00001 -0.00001 134 2PY -0.00069 0.00003 -0.00001 -0.00004 -0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.01601 -0.00652 0.00025 -0.00105 0.00003 137 3PX 0.00152 -0.00206 0.00017 -0.00004 0.00004 138 3PY -0.00148 0.00193 0.00007 0.00040 0.00006 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX -0.00805 0.00022 -0.00000 0.00019 -0.00000 141 4YY -0.00811 0.00031 -0.00001 0.00012 -0.00001 142 4ZZ -0.00837 0.00079 -0.00009 0.00007 -0.00001 143 4XY -0.00032 0.00043 -0.00001 0.00001 0.00001 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00004 -0.00009 -0.00002 0.00000 -0.00001 147 2S -0.00034 0.00020 0.00002 0.00007 -0.00000 148 16 H 1S 0.00005 -0.00025 -0.00001 0.00001 0.00001 149 2S 0.00011 0.00021 0.00010 0.00005 0.00001 150 17 H 1S 0.00005 -0.00025 -0.00001 0.00001 0.00001 151 2S 0.00011 0.00021 0.00010 0.00005 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.19859 -10.19819 -10.19747 -10.18659 -1.03863 1 1 C 1S -0.00005 -0.00008 -0.00002 0.99290 -0.01853 2 2S -0.00010 -0.00007 -0.00001 0.05047 0.03466 3 2PX -0.00001 0.00000 -0.00002 -0.00001 -0.02667 4 2PY 0.00001 0.00004 -0.00001 -0.00020 -0.00192 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00071 0.00023 0.00033 -0.01873 -0.00463 7 3PX -0.00027 -0.00003 -0.00014 0.00167 0.00272 8 3PY -0.00021 -0.00021 -0.00001 0.00093 0.01372 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 -0.00001 0.00001 -0.00932 0.00712 11 4YY -0.00002 -0.00003 -0.00001 -0.00915 -0.00093 12 4ZZ -0.00003 -0.00003 0.00000 -0.00916 -0.00121 13 4XY 0.00001 0.00000 0.00000 -0.00004 0.00067 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 0.00010 -0.00001 -0.00003 -0.00136 -0.11918 17 2S -0.00011 -0.00004 -0.00001 -0.00030 0.23026 18 2PX 0.00004 0.00001 0.00003 -0.00019 -0.13559 19 2PY -0.00004 0.00002 0.00003 -0.00018 0.11118 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00090 -0.00076 -0.00091 0.00457 0.07319 22 3PX -0.00059 0.00023 -0.00049 0.00368 0.05382 23 3PY -0.00081 0.00000 0.00024 0.00188 -0.02504 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00005 -0.00005 -0.00003 -0.00040 0.00494 26 4YY 0.00011 -0.00001 -0.00003 -0.00018 -0.00194 27 4ZZ -0.00002 -0.00003 -0.00001 -0.00014 -0.01976 28 4XY 0.00002 -0.00001 0.00002 -0.00012 -0.02262 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 -0.06044 0.00180 0.01280 0.00011 -0.02164 32 2S -0.00357 0.00024 0.00094 -0.00004 0.04071 33 2PX 0.00032 0.00003 -0.00010 -0.00006 -0.00289 34 2PY 0.00021 -0.00000 -0.00004 -0.00006 0.02777 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00852 -0.00476 -0.00704 -0.00070 0.00560 37 3PX -0.00220 -0.00034 0.00210 -0.00061 -0.03492 38 3PY -0.00429 0.00297 0.00360 0.00119 0.01865 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00013 0.00004 0.00006 -0.00005 -0.00126 41 4YY 0.00032 0.00005 -0.00001 0.00008 0.00743 42 4ZZ 0.00039 0.00003 -0.00002 -0.00004 -0.00230 43 4XY -0.00002 -0.00002 0.00002 -0.00003 0.00011 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.95646 0.02500 -0.25782 0.00001 -0.00808 47 2S 0.04791 0.00103 -0.01365 -0.00011 0.01499 48 2PX 0.00028 -0.00003 -0.00004 -0.00002 0.00651 49 2PY -0.00009 0.00000 0.00042 -0.00002 0.00669 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01716 0.00335 0.01509 0.00015 -0.00898 52 3PX -0.00356 0.00158 0.00357 0.00052 -0.00442 53 3PY 0.00241 -0.00193 -0.00491 0.00029 -0.00171 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00896 -0.00025 0.00215 0.00003 0.00048 56 4YY -0.00893 -0.00023 0.00199 -0.00004 0.00093 57 4ZZ -0.00921 -0.00033 0.00225 -0.00006 -0.00095 58 4XY 0.00008 0.00001 -0.00011 -0.00000 0.00061 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 0.25734 -0.01918 0.95675 0.00001 -0.00154 62 2S 0.01228 -0.00080 0.04824 -0.00006 0.00268 63 2PX -0.00005 -0.00003 0.00033 0.00000 0.00079 64 2PY -0.00029 0.00001 0.00015 -0.00002 0.00186 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00387 -0.00473 -0.02214 0.00074 0.00113 67 3PX 0.00238 -0.00257 -0.00613 0.00018 0.00122 68 3PY 0.00228 -0.00085 -0.00236 0.00018 0.00038 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00261 0.00028 -0.00886 0.00000 -0.00004 71 4YY -0.00282 0.00023 -0.00867 0.00001 0.00015 72 4ZZ -0.00267 0.00024 -0.00909 -0.00003 -0.00024 73 4XY -0.00002 -0.00003 -0.00006 -0.00001 0.00014 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 -0.01948 -0.07209 -0.05975 -0.00000 -0.00079 77 2S -0.00100 -0.00426 -0.00367 0.00002 0.00127 78 2PX 0.00009 -0.00030 0.00018 -0.00002 0.00047 79 2PY -0.00010 -0.00019 -0.00028 0.00001 0.00073 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00206 0.01032 0.01122 -0.00022 0.00501 82 3PX -0.00075 0.00248 -0.00037 0.00017 0.00116 83 3PY -0.00134 0.00424 0.00541 -0.00051 0.00363 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00012 0.00021 0.00014 0.00000 0.00009 86 4YY 0.00019 0.00046 0.00026 -0.00001 0.00000 87 4ZZ 0.00018 0.00048 0.00035 -0.00000 -0.00013 88 4XY 0.00001 -0.00003 0.00013 -0.00000 0.00009 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.02029 0.98817 0.02079 0.00003 -0.00087 92 2S -0.00122 0.04967 0.00126 -0.00016 0.00313 93 2PX 0.00003 -0.00024 0.00002 0.00001 -0.00068 94 2PY -0.00002 0.00021 0.00002 0.00000 0.00067 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00324 -0.02062 -0.00631 0.00178 -0.01684 97 3PX -0.00146 0.00419 0.00248 0.00014 0.00540 98 3PY 0.00121 -0.00379 -0.00230 0.00123 -0.01015 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00022 -0.00913 -0.00008 -0.00002 0.00008 101 4YY 0.00019 -0.00912 -0.00015 0.00006 -0.00043 102 4ZZ 0.00012 -0.00944 -0.00012 -0.00007 0.00010 103 4XY 0.00001 0.00011 0.00000 0.00002 -0.00005 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00502 -0.05596 -0.00109 0.00004 -0.00411 107 2S 0.00034 -0.00351 -0.00032 0.00003 0.00754 108 2PX 0.00002 0.00014 0.00004 -0.00004 -0.00316 109 2PY -0.00001 0.00036 0.00001 -0.00011 0.00577 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00407 0.01096 0.00493 -0.00036 0.03694 112 3PX 0.00233 -0.00411 -0.00291 -0.00023 -0.01932 113 3PY 0.00055 -0.00278 -0.00140 0.00185 -0.00544 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00003 0.00030 -0.00004 0.00004 0.00011 116 4YY 0.00004 0.00007 -0.00002 -0.00010 0.00117 117 4ZZ -0.00002 0.00031 -0.00009 -0.00003 -0.00032 118 4XY -0.00003 -0.00000 0.00001 -0.00006 -0.00048 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.00005 0.00008 0.00010 -0.00007 0.00222 122 2S -0.00054 0.00074 0.00079 0.00007 0.00782 123 10 H 1S 0.00006 -0.00047 -0.00009 -0.00002 0.00008 124 2S 0.00046 0.00070 -0.00063 0.00019 -0.00302 125 11 H 1S -0.00005 0.00008 0.00009 -0.00004 0.00031 126 2S -0.00030 0.00080 0.00092 -0.00013 0.00096 127 12 H 1S -0.00007 -0.00006 -0.00048 -0.00002 0.00047 128 2S 0.00106 -0.00055 0.00045 0.00006 0.00032 129 13 H 1S -0.00044 0.00007 0.00018 -0.00002 0.00559 130 2S 0.00088 0.00070 0.00064 0.00015 0.00382 131 14 O 1S -0.00000 -0.00001 -0.00001 -0.00002 -0.19359 132 2S -0.00001 -0.00004 -0.00001 -0.00014 0.41520 133 2PX -0.00002 -0.00000 0.00001 -0.00001 0.11917 134 2PY 0.00001 -0.00000 0.00001 0.00002 -0.10260 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S -0.00006 0.00029 -0.00005 0.00039 0.42473 137 3PX 0.00011 0.00008 -0.00002 -0.00020 0.04500 138 3PY 0.00010 -0.00002 -0.00005 -0.00046 -0.04171 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX -0.00000 -0.00001 0.00000 -0.00005 -0.00053 141 4YY -0.00001 -0.00003 -0.00000 0.00005 -0.00314 142 4ZZ -0.00002 -0.00002 -0.00004 -0.00014 -0.00842 143 4XY 0.00001 -0.00001 -0.00000 -0.00004 -0.01233 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S -0.00001 0.00001 -0.00001 -0.00002 0.00876 147 2S 0.00007 0.00010 -0.00004 0.00254 -0.00124 148 16 H 1S -0.00004 -0.00003 -0.00000 0.00005 0.00623 149 2S -0.00003 -0.00006 -0.00000 0.00274 0.00075 150 17 H 1S -0.00004 -0.00003 -0.00000 0.00005 0.00623 151 2S -0.00003 -0.00006 -0.00000 0.00274 0.00075 11 12 13 14 15 O O O O O Eigenvalues -- -0.86237 -0.77378 -0.75335 -0.72987 -0.63046 1 1 C 1S -0.01034 -0.08596 0.01794 -0.15656 0.05239 2 2S 0.01889 0.16244 -0.03352 0.30001 -0.10221 3 2PX -0.00419 -0.02528 0.00263 -0.02050 -0.04531 4 2PY -0.00894 -0.02832 0.00088 -0.00884 -0.04089 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01812 0.14642 -0.03433 0.28495 -0.11549 7 3PX -0.00101 -0.00096 0.00203 -0.00109 -0.00943 8 3PY -0.00312 -0.01164 0.00311 -0.00104 -0.00897 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00012 0.00029 0.00007 -0.00090 0.00418 11 4YY 0.00023 0.00041 -0.00012 0.00034 -0.00141 12 4ZZ -0.00023 -0.00038 0.00009 0.00067 -0.00199 13 4XY 0.00077 0.00219 0.00044 -0.00102 0.00567 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 -0.01637 -0.06761 -0.00188 -0.04687 -0.06839 17 2S 0.03188 0.13820 0.00367 0.09553 0.14656 18 2PX 0.02120 0.09899 -0.02200 0.14790 -0.02671 19 2PY -0.06002 -0.10141 -0.03777 0.04560 -0.16567 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.02914 0.08892 0.00231 0.07699 0.11591 22 3PX -0.00160 0.02182 -0.00086 0.02925 0.01034 23 3PY -0.01336 -0.01819 -0.00260 -0.00617 -0.04061 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00225 -0.00197 -0.00140 0.00617 -0.00919 26 4YY 0.00460 0.00324 0.00166 -0.00696 0.00334 27 4ZZ -0.00121 -0.00502 -0.00000 -0.00343 -0.00509 28 4XY 0.00512 0.01130 0.00331 0.00835 0.00547 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 -0.10073 -0.10601 -0.03776 0.06045 -0.07594 32 2S 0.19405 0.20976 0.07466 -0.11935 0.15758 33 2PX -0.00669 0.04370 -0.11284 0.01203 0.00503 34 2PY -0.05270 0.02729 0.01878 0.05481 0.14648 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.11524 0.14934 0.06013 -0.10772 0.12797 37 3PX -0.00057 0.00276 -0.01677 -0.00820 0.00222 38 3PY -0.01587 0.01630 0.00674 0.00306 0.05088 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00314 -0.00042 0.00403 -0.00172 -0.00853 41 4YY 0.00103 0.00095 -0.00415 0.00237 0.00262 42 4ZZ -0.01079 -0.00983 -0.00352 0.00564 -0.00569 43 4XY -0.00025 -0.00023 0.00874 0.00583 0.00317 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 -0.09219 -0.00780 -0.12661 0.02423 0.05418 47 2S 0.17575 0.01562 0.24931 -0.04718 -0.11037 48 2PX 0.04799 0.05515 0.00111 -0.05002 0.08842 49 2PY -0.03671 0.06936 -0.03336 -0.05006 0.10303 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.11383 0.01555 0.18984 -0.03870 -0.09559 52 3PX 0.00536 0.00365 -0.00883 -0.00920 0.02516 53 3PY -0.00566 0.00202 0.00299 -0.01521 0.02161 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00321 0.00725 -0.00071 -0.00569 0.00508 56 4YY 0.00285 -0.00649 0.00428 0.00520 -0.00291 57 4ZZ -0.01042 -0.00071 -0.01225 0.00252 0.00447 58 4XY 0.00030 0.00204 0.00071 -0.00004 0.00427 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 -0.08877 0.08078 -0.08955 -0.05916 0.04330 62 2S 0.16962 -0.15721 0.17650 0.11752 -0.08836 63 2PX 0.05596 -0.03942 -0.00872 0.01984 0.05803 64 2PY 0.01981 0.04046 0.08268 -0.04952 -0.14059 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.10410 -0.12243 0.13221 0.08996 -0.06245 67 3PX 0.00519 -0.00200 -0.00920 -0.00279 0.02903 68 3PY 0.00050 0.00176 0.00842 -0.01363 -0.02641 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00276 -0.00373 -0.00315 0.00275 0.00347 71 4YY 0.00281 0.00083 0.00549 -0.00155 -0.00149 72 4ZZ -0.00995 0.00821 -0.00861 -0.00549 0.00367 73 4XY 0.00008 0.00434 0.00581 -0.00397 -0.00821 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 -0.08877 0.10369 0.03464 -0.07149 -0.09888 77 2S 0.16949 -0.20342 -0.06845 0.14252 0.20363 78 2PX 0.01276 0.00928 -0.10734 -0.03406 0.01246 79 2PY 0.05748 -0.03287 0.01607 0.01082 -0.06271 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.10942 -0.14743 -0.05186 0.11105 0.16147 82 3PX 0.00266 0.00525 -0.01470 -0.00458 -0.00488 83 3PY 0.00804 0.00240 0.00604 -0.00914 -0.04762 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00285 -0.00178 -0.00421 -0.00012 -0.00373 86 4YY 0.00290 -0.00184 0.00330 0.00148 0.00102 87 4ZZ -0.01005 0.01038 0.00335 -0.00662 -0.00791 88 4XY 0.00008 0.00177 -0.00929 -0.00299 0.00266 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.09074 0.04589 0.12493 0.00467 0.01824 92 2S 0.17303 -0.08958 -0.24588 -0.00956 -0.03699 93 2PX -0.04273 0.06079 -0.00297 -0.04945 -0.11446 94 2PY 0.04216 0.04425 -0.03773 -0.06024 -0.12598 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.11138 -0.06235 -0.18835 0.00168 -0.02411 97 3PX -0.00360 0.00958 -0.00927 -0.00430 -0.03379 98 3PY 0.00673 0.01051 0.00086 -0.00345 -0.02544 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00262 -0.00701 0.00067 0.00597 0.00817 101 4YY 0.00321 0.00561 -0.00416 -0.00570 -0.00713 102 4ZZ -0.01024 0.00465 0.01212 0.00043 0.00166 103 4XY 0.00005 -0.00069 -0.00061 0.00125 0.00245 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.09645 -0.05648 0.09255 0.06541 0.07088 107 2S 0.18426 0.11063 -0.18261 -0.12988 -0.14459 108 2PX -0.05825 -0.02225 -0.01239 0.02885 -0.04902 109 2PY -0.01334 0.08044 0.08207 -0.00755 0.09665 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.11393 0.08573 -0.13853 -0.10180 -0.11959 112 3PX -0.00455 0.00036 -0.01034 -0.00489 -0.02523 113 3PY 0.00261 0.02215 0.00619 0.01063 0.01623 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00314 0.00341 0.00302 -0.00266 -0.00028 116 4YY 0.00318 -0.00098 -0.00558 0.00145 0.00290 117 4ZZ -0.01090 -0.00559 0.00893 0.00627 0.00595 118 4XY -0.00042 -0.00614 -0.00592 0.00239 -0.00587 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.03710 0.03885 -0.05649 -0.03150 -0.06468 122 2S 0.00242 0.00798 -0.00900 0.00178 -0.02245 123 10 H 1S 0.03326 -0.02361 -0.07284 -0.00209 -0.01460 124 2S 0.00262 -0.00388 -0.01136 -0.00067 -0.00304 125 11 H 1S 0.03262 -0.05523 -0.02027 0.04648 0.10101 126 2S 0.00316 -0.00766 -0.00290 0.00740 0.02722 127 12 H 1S 0.03233 -0.04238 0.05182 0.03828 -0.03792 128 2S 0.00204 -0.00672 0.00775 0.00661 -0.00892 129 13 H 1S 0.03353 0.00636 0.07322 -0.01572 -0.03984 130 2S 0.00160 -0.00041 0.00939 -0.00351 -0.01521 131 14 O 1S 0.02511 0.05185 0.00932 0.03081 0.03651 132 2S -0.05593 -0.11775 -0.02182 -0.07033 -0.08354 133 2PX -0.01236 -0.00129 -0.01161 0.03035 0.00097 134 2PY 0.00057 -0.00270 -0.01101 0.02188 -0.06474 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S -0.05785 -0.12266 -0.02208 -0.07497 -0.10116 137 3PX -0.00281 0.00555 -0.00571 0.01832 0.00526 138 3PY 0.00017 -0.00651 -0.00689 0.00780 -0.03682 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX -0.00005 0.00194 -0.00130 0.00544 -0.00086 141 4YY 0.00128 0.00219 0.00179 -0.00236 0.00703 142 4ZZ 0.00029 -0.00025 -0.00036 -0.00026 -0.00087 143 4XY 0.00043 -0.00121 0.00005 -0.00061 -0.00452 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00264 0.04261 -0.01107 0.09813 -0.05721 147 2S 0.00017 0.00714 -0.00384 0.01990 -0.02473 148 16 H 1S 0.00644 0.05264 -0.01133 0.09953 -0.04389 149 2S 0.00070 0.00794 -0.00294 0.01978 -0.01682 150 17 H 1S 0.00644 0.05264 -0.01133 0.09953 -0.04389 151 2S 0.00070 0.00794 -0.00294 0.01978 -0.01682 16 17 18 19 20 O O O O O Eigenvalues -- -0.60935 -0.55340 -0.51259 -0.46662 -0.46048 1 1 C 1S 0.02954 0.03765 0.02319 -0.01945 -0.00025 2 2S -0.05902 -0.07522 -0.04339 0.03893 0.00010 3 2PX -0.01923 -0.09162 -0.16900 0.19844 0.07615 4 2PY -0.02381 -0.06625 -0.00664 0.00480 -0.12252 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.07194 -0.09283 -0.06537 0.06091 -0.01978 7 3PX -0.00422 -0.02815 -0.06286 0.08465 0.04094 8 3PY -0.01543 -0.02228 0.02284 0.00969 -0.06750 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00146 0.00657 0.00938 -0.00759 -0.00294 11 4YY -0.00062 -0.00309 -0.00280 0.00220 -0.00346 12 4ZZ -0.00130 -0.00346 -0.00701 0.00890 0.00580 13 4XY 0.00152 0.00649 0.00575 -0.00451 0.00055 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 -0.00515 -0.08465 -0.07839 0.01705 0.02705 17 2S 0.01130 0.18662 0.17423 -0.04067 -0.06800 18 2PX 0.01213 0.01075 0.06094 -0.16979 0.07629 19 2PY -0.00973 -0.09428 0.07851 -0.17589 -0.18095 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00099 0.18046 0.19726 0.00868 -0.03935 22 3PX 0.02189 0.02441 0.04330 -0.08384 0.04068 23 3PY -0.00298 -0.04789 -0.02904 -0.05992 -0.03546 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00379 -0.00716 -0.00823 0.00646 0.00180 26 4YY 0.00242 -0.00541 -0.00358 -0.00103 0.00434 27 4ZZ -0.00057 -0.00585 -0.00636 0.00105 0.00409 28 4XY -0.00703 0.00296 0.00130 0.00462 -0.00391 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 -0.00782 0.03897 0.01015 -0.02295 -0.02640 32 2S 0.01582 -0.08324 -0.02285 0.05112 0.05580 33 2PX 0.20661 0.04116 0.01554 -0.14019 0.18721 34 2PY -0.03346 0.22491 -0.00570 0.12769 0.02767 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01295 -0.04490 -0.02397 0.04455 0.05807 37 3PX 0.03125 -0.00849 -0.02478 -0.00537 0.03520 38 3PY 0.00451 0.02599 -0.06238 -0.00803 0.02510 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00355 -0.00092 -0.00891 -0.00924 -0.00664 41 4YY 0.00307 0.00709 0.01109 0.00480 0.00185 42 4ZZ -0.00061 0.00270 0.00004 -0.00124 -0.00165 43 4XY -0.00743 0.00270 0.00617 -0.00010 0.00272 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 0.09146 -0.00327 0.02553 0.04561 0.02630 47 2S -0.18757 0.00934 -0.04966 -0.09683 -0.05254 48 2PX -0.01696 -0.17980 0.05898 0.14628 -0.07017 49 2PY -0.10908 0.00244 -0.16461 0.05994 -0.16367 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.16615 -0.01187 -0.10002 -0.11417 -0.10823 52 3PX 0.01387 -0.07755 -0.00216 0.07158 -0.01035 53 3PY -0.05464 0.01927 -0.04497 0.05935 -0.04651 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00214 -0.00607 -0.00535 0.00119 -0.00231 56 4YY 0.00539 0.00794 0.00318 0.00236 0.00331 57 4ZZ 0.00742 0.00054 0.00213 0.00273 0.00223 58 4XY 0.00425 0.00303 0.00345 0.01000 0.00555 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 -0.08403 -0.04708 -0.02792 -0.03709 -0.02727 62 2S 0.17254 0.09793 0.05803 0.07626 0.05394 63 2PX -0.01686 -0.16196 0.08554 0.00383 -0.09303 64 2PY -0.12637 0.02469 0.07768 -0.18152 0.13687 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.13992 0.11174 0.06199 0.12390 0.09429 67 3PX -0.02864 -0.05670 0.03425 -0.00566 -0.02697 68 3PY -0.04281 0.00372 0.02555 -0.03520 0.05541 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00431 0.00062 0.00182 0.00779 0.00310 71 4YY -0.00743 -0.00068 -0.00667 -0.01015 -0.00461 72 4ZZ -0.00678 -0.00314 -0.00236 -0.00282 -0.00243 73 4XY -0.00157 0.00251 0.00398 0.00195 0.00586 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 -0.01021 0.03696 0.03889 0.02946 0.02760 77 2S 0.02112 -0.07636 -0.08013 -0.05908 -0.05606 78 2PX -0.19941 -0.00776 0.05930 -0.13193 0.18354 79 2PY 0.03379 -0.04509 0.21474 0.16134 0.05537 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.01712 -0.06138 -0.09958 -0.08434 -0.07579 82 3PX -0.04856 0.00182 0.02317 -0.05448 0.06048 83 3PY 0.00412 -0.00779 0.07662 0.04748 0.01298 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00378 0.00801 0.00412 0.00693 0.00831 86 4YY 0.00344 -0.00338 -0.00504 -0.00658 -0.00746 87 4ZZ -0.00081 0.00326 0.00275 0.00250 0.00224 88 4XY -0.00827 -0.00285 -0.00184 -0.00580 -0.00120 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.09257 -0.04791 -0.03144 -0.02966 -0.03191 92 2S -0.19054 0.09970 0.06564 0.06013 0.06560 93 2PX 0.01005 0.15975 -0.06220 0.11333 -0.07143 94 2PY 0.09958 -0.04790 0.08485 0.11093 -0.17613 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.15140 0.11311 0.07045 0.10011 0.09590 97 3PX -0.01774 0.06088 -0.01636 0.02711 -0.01506 98 3PY 0.04859 -0.01814 0.03287 0.04300 -0.05237 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00184 -0.00089 -0.00180 -0.00187 0.00310 101 4YY 0.00548 0.00085 -0.00337 -0.00047 -0.00488 102 4ZZ 0.00738 -0.00323 -0.00257 -0.00241 -0.00240 103 4XY 0.00482 -0.00229 -0.00675 -0.00701 -0.00849 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.08128 0.00032 0.02962 0.02542 0.03579 107 2S 0.16629 0.00159 -0.05893 -0.04823 -0.07763 108 2PX 0.01896 0.17194 -0.13905 -0.01053 -0.12044 109 2PY 0.13368 -0.07273 -0.10694 -0.18948 0.14205 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.15327 -0.00975 -0.09595 -0.12564 -0.07277 112 3PX 0.02694 0.07131 -0.03624 0.01517 -0.05371 113 3PY 0.05389 -0.00564 -0.02379 -0.06461 0.06874 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00441 -0.00504 -0.00703 -0.00646 -0.00425 116 4YY -0.00716 0.00767 0.00552 0.00667 0.00655 117 4ZZ -0.00674 0.00070 0.00231 0.00260 0.00199 118 4XY -0.00184 0.00355 0.00038 0.00016 -0.00696 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.09027 0.06627 -0.11880 -0.06184 -0.07627 122 2S 0.02478 0.02715 -0.07883 -0.03597 -0.04654 123 10 H 1S -0.09942 0.11409 -0.02208 0.03800 0.07106 124 2S -0.03050 0.05451 -0.01907 0.02396 0.04534 125 11 H 1S 0.01144 -0.01132 -0.15147 -0.10591 -0.08290 126 2S 0.00346 -0.00084 -0.08854 -0.07490 -0.05831 127 12 H 1S 0.09092 0.11092 -0.02656 0.06940 0.05533 128 2S 0.02857 0.05396 -0.01908 0.04200 0.03632 129 13 H 1S -0.09827 0.06435 -0.10618 -0.08116 -0.05744 130 2S -0.02531 0.01961 -0.07965 -0.04857 -0.01240 131 14 O 1S -0.01081 0.04495 0.04877 -0.00561 -0.05942 132 2S 0.02352 -0.10273 -0.10673 0.01666 0.12287 133 2PX 0.00657 0.05159 0.17158 -0.12587 -0.22693 134 2PY 0.01441 -0.08975 -0.05184 -0.11149 0.13350 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.04393 -0.13803 -0.16977 -0.00292 0.26267 137 3PX 0.00702 0.03105 0.09794 -0.07694 -0.11868 138 3PY 0.00600 -0.05289 -0.02397 -0.05831 0.06634 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX -0.00050 0.00314 0.01330 -0.01038 -0.01640 141 4YY -0.00204 0.00680 0.00107 0.01129 -0.00691 142 4ZZ 0.00009 -0.00164 -0.00060 0.00130 0.00008 143 4XY -0.00055 -0.00658 -0.00786 -0.00041 0.00873 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S -0.03298 -0.06487 -0.02554 0.02099 -0.06870 147 2S -0.00692 -0.03536 -0.02565 0.00267 -0.03131 148 16 H 1S -0.02215 -0.04306 -0.06681 0.07384 0.04471 149 2S -0.00618 -0.02030 -0.03938 0.04538 0.02769 150 17 H 1S -0.02215 -0.04306 -0.06681 0.07384 0.04471 151 2S -0.00618 -0.02030 -0.03938 0.04538 0.02769 21 22 23 24 25 O O O O O Eigenvalues -- -0.44747 -0.44238 -0.42797 -0.41724 -0.39099 1 1 C 1S 0.00470 0.00000 -0.00467 0.00032 0.00186 2 2S -0.01149 0.00000 0.01027 -0.00238 -0.00297 3 2PX 0.06362 0.00000 -0.01728 -0.21833 -0.07234 4 2PY -0.15704 0.00000 0.03640 -0.09670 0.36710 5 2PZ 0.00000 0.34243 0.00000 0.00000 0.00000 6 3S -0.00995 0.00000 0.00896 0.06964 -0.01483 7 3PX 0.02879 0.00000 -0.00455 -0.13304 -0.03384 8 3PY -0.07640 0.00000 0.02413 -0.06648 0.16714 9 3PZ 0.00000 0.15998 0.00000 0.00000 0.00000 10 4XX 0.00084 0.00000 -0.00067 0.00616 -0.00911 11 4YY -0.00665 0.00000 0.00200 -0.00404 0.02278 12 4ZZ 0.00587 0.00000 -0.00122 -0.00622 -0.01320 13 4XY -0.00034 0.00000 0.00146 0.00929 0.00437 14 4XZ 0.00000 0.00847 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.01366 0.00000 0.00000 0.00000 16 2 C 1S -0.01561 0.00000 -0.00273 0.00157 0.01016 17 2S 0.03101 0.00000 0.00338 -0.00535 -0.02491 18 2PX -0.01970 0.00000 0.01735 0.33262 -0.01452 19 2PY -0.09788 0.00000 -0.03190 -0.05834 -0.12414 20 2PZ 0.00000 0.25979 0.00000 0.00000 0.00000 21 3S 0.08270 0.00000 0.02113 0.02016 -0.01732 22 3PX -0.00752 0.00000 0.01128 -0.03687 -0.02179 23 3PY -0.06193 0.00000 -0.01482 0.02176 -0.01563 24 3PZ 0.00000 0.13030 0.00000 0.00000 0.00000 25 4XX 0.00491 0.00000 0.00036 0.00110 -0.00742 26 4YY -0.00799 0.00000 -0.00039 0.00455 0.01188 27 4ZZ -0.00074 0.00000 0.00003 0.00507 0.00156 28 4XY -0.00259 0.00000 0.00148 0.01275 0.01198 29 4XZ 0.00000 -0.00064 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00591 0.00000 0.00000 0.00000 31 3 C 1S 0.05984 0.00000 0.00911 0.00023 -0.01215 32 2S -0.12634 0.00000 -0.01969 -0.00050 0.02606 33 2PX 0.01715 0.00000 0.10565 -0.10248 0.06771 34 2PY 0.15254 0.00000 0.01908 0.03356 0.13177 35 2PZ 0.00000 0.11577 0.00000 0.00000 0.00000 36 3S -0.20264 0.00000 -0.03010 -0.00147 0.04193 37 3PX -0.00337 0.00000 -0.02140 0.12229 0.04612 38 3PY 0.00606 0.00000 0.01222 -0.01384 0.05396 39 3PZ 0.00000 0.05792 0.00000 0.00000 0.00000 40 4XX 0.00373 0.00000 -0.00371 0.00236 -0.00018 41 4YY 0.00439 0.00000 0.00497 -0.00321 -0.00220 42 4ZZ 0.00348 0.00000 0.00043 0.00017 -0.00058 43 4XY 0.00235 0.00000 -0.01181 0.00728 -0.00183 44 4XZ 0.00000 0.00126 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00482 0.00000 0.00000 0.00000 46 4 C 1S -0.01890 0.00000 0.01675 -0.01244 0.01265 47 2S 0.03855 0.00000 -0.03942 0.02083 -0.02858 48 2PX -0.13520 0.00000 -0.21130 0.05936 -0.06562 49 2PY -0.01178 0.00000 0.20277 0.11912 0.02163 50 2PZ 0.00000 0.05332 0.00000 0.00000 0.00000 51 3S 0.02617 0.00000 -0.07596 0.14093 -0.04020 52 3PX -0.02542 0.00000 -0.08511 0.09003 0.00341 53 3PY 0.03646 0.00000 0.05275 0.03826 0.03074 54 3PZ 0.00000 0.03078 0.00000 0.00000 0.00000 55 4XX -0.00975 0.00000 0.00772 0.00272 -0.00249 56 4YY 0.00907 0.00000 -0.00036 -0.00086 0.00565 57 4ZZ -0.00158 0.00000 0.00046 -0.00134 0.00055 58 4XY -0.00994 0.00000 -0.00824 -0.00263 -0.00136 59 4XZ 0.00000 0.00342 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00078 0.00000 0.00000 0.00000 61 5 C 1S 0.01289 0.00000 0.01952 0.00492 -0.01376 62 2S -0.02397 0.00000 -0.04470 -0.00547 0.02956 63 2PX 0.23324 0.00000 -0.20526 0.08882 0.07747 64 2PY 0.06653 0.00000 -0.10395 -0.13055 -0.03026 65 2PZ 0.00000 0.02767 0.00000 0.00000 0.00000 66 3S -0.01610 0.00000 -0.07229 -0.04509 0.06468 67 3PX 0.06989 0.00000 -0.07498 -0.00601 0.02177 68 3PY 0.05299 0.00000 -0.00700 -0.04662 0.01195 69 3PZ 0.00000 0.01108 0.00000 0.00000 0.00000 70 4XX -0.00603 0.00000 0.01082 -0.00158 0.00174 71 4YY 0.00259 0.00000 -0.00424 0.00016 -0.00424 72 4ZZ 0.00136 0.00000 0.00069 0.00107 -0.00070 73 4XY -0.01158 0.00000 -0.00345 -0.00447 -0.00556 74 4XZ 0.00000 0.00125 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00125 0.00000 0.00000 0.00000 76 6 C 1S -0.03648 0.00000 -0.00634 -0.00123 -0.00961 77 2S 0.07895 0.00000 0.01370 0.00238 0.02516 78 2PX 0.04381 0.00000 0.09655 -0.16004 0.04079 79 2PY 0.18616 0.00000 0.01156 0.04196 0.17053 80 2PZ 0.00000 0.02099 0.00000 0.00000 0.00000 81 3S 0.11930 0.00000 0.02367 0.01241 0.02766 82 3PX 0.02044 0.00000 -0.01113 -0.06809 0.01556 83 3PY 0.05905 0.00000 0.01389 0.02232 0.04618 84 3PZ 0.00000 0.01261 0.00000 0.00000 0.00000 85 4XX -0.00617 0.00000 0.00383 -0.00135 0.00417 86 4YY -0.00105 0.00000 -0.00503 0.00121 -0.00954 87 4ZZ -0.00219 0.00000 -0.00035 -0.00008 0.00021 88 4XY 0.00009 0.00000 0.01231 -0.00362 -0.00617 89 4XZ 0.00000 0.00036 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00140 0.00000 0.00000 0.00000 91 7 C 1S 0.01596 0.00000 -0.01625 -0.00453 -0.00132 92 2S -0.03112 0.00000 0.03952 0.00666 0.00148 93 2PX -0.16856 0.00000 -0.19994 0.12228 -0.05625 94 2PY 0.09383 0.00000 0.21434 0.08918 -0.10805 95 2PZ 0.00000 0.02955 0.00000 0.00000 0.00000 96 3S -0.02917 0.00000 0.06358 0.02313 0.01451 97 3PX -0.03000 0.00000 -0.07367 0.02017 -0.01793 98 3PY 0.06190 0.00000 0.05583 0.03742 -0.01975 99 3PZ 0.00000 0.01110 0.00000 0.00000 0.00000 100 4XX 0.00528 0.00000 -0.00912 -0.00102 0.00828 101 4YY -0.00745 0.00000 0.00152 0.00219 -0.00721 102 4ZZ 0.00143 0.00000 -0.00016 -0.00074 -0.00018 103 4XY 0.01088 0.00000 0.00824 -0.00305 -0.00151 104 4XZ 0.00000 -0.00061 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00172 0.00000 0.00000 0.00000 106 8 C 1S -0.01059 0.00000 -0.02337 0.01252 0.00308 107 2S 0.01964 0.00000 0.05265 -0.02102 -0.00869 108 2PX 0.18295 0.00000 -0.20442 0.02134 0.11770 109 2PY -0.03041 0.00000 -0.11407 -0.13526 0.11695 110 2PZ 0.00000 0.05851 0.00000 0.00000 0.00000 111 3S 0.00628 0.00000 0.09142 -0.13181 -0.01890 112 3PX 0.05343 0.00000 -0.07549 0.05603 0.05812 113 3PY 0.03543 0.00000 -0.00739 -0.08472 0.04313 114 3PZ 0.00000 0.03663 0.00000 0.00000 0.00000 115 4XX 0.00344 0.00000 -0.01166 -0.00350 0.00479 116 4YY -0.00193 0.00000 0.00478 0.00184 -0.00059 117 4ZZ -0.00126 0.00000 -0.00098 0.00133 -0.00027 118 4XY 0.01492 0.00000 0.00329 0.00055 0.00164 119 4XZ 0.00000 -0.00255 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00238 0.00000 0.00000 0.00000 121 9 H 1S 0.11833 0.00000 -0.11943 -0.02708 0.07778 122 2S 0.09688 0.00000 -0.11161 -0.03340 0.04379 123 10 H 1S -0.12943 0.00000 -0.16250 0.02629 0.02242 124 2S -0.09907 0.00000 -0.14315 0.02817 0.02386 125 11 H 1S -0.07263 0.00000 -0.01188 -0.00376 -0.10800 126 2S -0.06808 0.00000 -0.01174 -0.00246 -0.10609 127 12 H 1S -0.15777 0.00000 0.11832 -0.03397 -0.02637 128 2S -0.12191 0.00000 0.10589 -0.03924 -0.02955 129 13 H 1S 0.07758 0.00000 0.16063 0.03579 0.02832 130 2S 0.05748 0.00000 0.14033 0.05080 0.03834 131 14 O 1S -0.00299 0.00000 -0.00007 -0.04708 -0.00778 132 2S 0.00518 0.00000 -0.00386 0.09987 0.00981 133 2PX -0.07703 0.00000 -0.04802 -0.20257 -0.11843 134 2PY -0.06423 0.00000 -0.00580 0.32784 0.05290 135 2PZ 0.00000 0.22611 0.00000 0.00000 0.00000 136 3S 0.01928 0.00000 0.01340 0.16489 0.04283 137 3PX -0.04320 0.00000 -0.02805 -0.11513 -0.06703 138 3PY -0.03929 0.00000 -0.00676 0.20097 0.03168 139 3PZ 0.00000 0.13351 0.00000 0.00000 0.00000 140 4XX -0.00599 0.00000 -0.00321 -0.00323 -0.00733 141 4YY 0.00452 0.00000 0.00029 -0.01602 0.00017 142 4ZZ -0.00021 0.00000 -0.00089 0.00227 -0.00141 143 4XY -0.00062 0.00000 0.00177 0.01548 0.00481 144 4XZ 0.00000 0.01292 0.00000 0.00000 0.00000 145 4YZ 0.00000 -0.01072 0.00000 0.00000 0.00000 146 15 H 1S -0.09837 0.00000 0.02669 -0.05855 0.24247 147 2S -0.06749 0.00000 0.01540 -0.03052 0.20730 148 16 H 1S 0.04787 0.16854 -0.01122 -0.05404 -0.10449 149 2S 0.03539 0.12588 -0.01212 -0.04356 -0.08133 150 17 H 1S 0.04787 -0.16854 -0.01122 -0.05404 -0.10449 151 2S 0.03539 -0.12588 -0.01212 -0.04356 -0.08133 26 27 28 29 30 O O O O O Eigenvalues -- -0.37940 -0.35991 -0.35408 -0.34768 -0.26149 1 1 C 1S 0.00000 0.00302 0.00000 -0.00001 0.00000 2 2S 0.00000 -0.00808 0.00000 0.00059 0.00000 3 2PX 0.00000 -0.00193 0.00000 0.05405 0.00000 4 2PY 0.00000 -0.10775 0.00000 -0.00580 0.00000 5 2PZ 0.23552 0.00000 -0.16793 0.00000 0.02986 6 3S 0.00000 -0.00034 0.00000 -0.02099 0.00000 7 3PX 0.00000 -0.00971 0.00000 0.04043 0.00000 8 3PY 0.00000 -0.06630 0.00000 0.01035 0.00000 9 3PZ 0.12151 0.00000 -0.07771 0.00000 0.03849 10 4XX 0.00000 0.00439 0.00000 -0.00053 0.00000 11 4YY 0.00000 -0.00818 0.00000 -0.00103 0.00000 12 4ZZ 0.00000 0.00253 0.00000 0.00237 0.00000 13 4XY 0.00000 -0.00397 0.00000 -0.00169 0.00000 14 4XZ 0.01435 0.00000 -0.01452 0.00000 0.00190 15 4YZ -0.00759 0.00000 0.00616 0.00000 0.00087 16 2 C 1S 0.00000 0.01966 0.00000 0.00183 0.00000 17 2S 0.00000 -0.03946 0.00000 -0.00574 0.00000 18 2PX 0.00000 0.02017 0.00000 -0.05298 0.00000 19 2PY 0.00000 0.18904 0.00000 0.03346 0.00000 20 2PZ -0.11405 0.00000 0.21896 0.00000 -0.00844 21 3S 0.00000 -0.13802 0.00000 -0.01323 0.00000 22 3PX 0.00000 0.01185 0.00000 0.03323 0.00000 23 3PY 0.00000 0.09950 0.00000 -0.00621 0.00000 24 3PZ -0.06720 0.00000 0.13672 0.00000 -0.01391 25 4XX 0.00000 -0.00002 0.00000 0.00005 0.00000 26 4YY 0.00000 0.00105 0.00000 -0.00157 0.00000 27 4ZZ 0.00000 -0.00037 0.00000 -0.00165 0.00000 28 4XY 0.00000 -0.00651 0.00000 -0.01014 0.00000 29 4XZ 0.01468 0.00000 -0.02180 0.00000 -0.00503 30 4YZ 0.00267 0.00000 0.01393 0.00000 0.01442 31 3 C 1S 0.00000 -0.01151 0.00000 0.00256 0.00000 32 2S 0.00000 0.02705 0.00000 -0.00552 0.00000 33 2PX 0.00000 -0.06966 0.00000 0.26074 0.00000 34 2PY 0.00000 -0.13458 0.00000 -0.07597 0.00000 35 2PZ -0.21224 0.00000 -0.04474 0.00000 -0.24418 36 3S 0.00000 0.01306 0.00000 -0.01875 0.00000 37 3PX 0.00000 -0.02219 0.00000 0.04960 0.00000 38 3PY 0.00000 0.04177 0.00000 -0.01201 0.00000 39 3PZ -0.11953 0.00000 -0.03551 0.00000 -0.16879 40 4XX 0.00000 0.01139 0.00000 -0.00222 0.00000 41 4YY 0.00000 -0.01583 0.00000 0.00256 0.00000 42 4ZZ 0.00000 -0.00014 0.00000 0.00004 0.00000 43 4XY 0.00000 -0.00428 0.00000 -0.01176 0.00000 44 4XZ 0.00207 0.00000 -0.00015 0.00000 -0.01283 45 4YZ 0.00394 0.00000 0.01115 0.00000 0.00520 46 4 C 1S 0.00000 0.00348 0.00000 0.00360 0.00000 47 2S 0.00000 -0.01258 0.00000 -0.01491 0.00000 48 2PX 0.00000 0.06976 0.00000 -0.23348 0.00000 49 2PY 0.00000 0.26157 0.00000 0.04907 0.00000 50 2PZ -0.18216 0.00000 -0.10140 0.00000 0.08996 51 3S 0.00000 0.03477 0.00000 -0.00595 0.00000 52 3PX 0.00000 0.03162 0.00000 -0.08606 0.00000 53 3PY 0.00000 0.05346 0.00000 -0.00845 0.00000 54 3PZ -0.11055 0.00000 -0.04683 0.00000 0.06799 55 4XX 0.00000 0.01124 0.00000 0.00038 0.00000 56 4YY 0.00000 -0.00635 0.00000 0.00667 0.00000 57 4ZZ 0.00000 -0.00046 0.00000 -0.00073 0.00000 58 4XY 0.00000 -0.00681 0.00000 -0.02092 0.00000 59 4XZ -0.00700 0.00000 -0.00158 0.00000 -0.01081 60 4YZ 0.00390 0.00000 0.00670 0.00000 -0.01416 61 5 C 1S 0.00000 0.00029 0.00000 -0.00314 0.00000 62 2S 0.00000 -0.00402 0.00000 0.01368 0.00000 63 2PX 0.00000 -0.05546 0.00000 0.22005 0.00000 64 2PY 0.00000 -0.25577 0.00000 -0.07880 0.00000 65 2PZ -0.16521 0.00000 -0.14677 0.00000 0.31930 66 3S 0.00000 -0.01336 0.00000 -0.01876 0.00000 67 3PX 0.00000 -0.00745 0.00000 0.06424 0.00000 68 3PY 0.00000 -0.10459 0.00000 -0.04236 0.00000 69 3PZ -0.09197 0.00000 -0.09561 0.00000 0.22647 70 4XX 0.00000 0.01647 0.00000 -0.01258 0.00000 71 4YY 0.00000 -0.01231 0.00000 0.00582 0.00000 72 4ZZ 0.00000 -0.00048 0.00000 0.00078 0.00000 73 4XY 0.00000 -0.00153 0.00000 -0.01594 0.00000 74 4XZ -0.00701 0.00000 -0.00648 0.00000 0.00661 75 4YZ -0.00294 0.00000 -0.00039 0.00000 -0.00272 76 6 C 1S 0.00000 -0.00420 0.00000 -0.00079 0.00000 77 2S 0.00000 0.01772 0.00000 0.00230 0.00000 78 2PX 0.00000 0.06717 0.00000 -0.24757 0.00000 79 2PY 0.00000 0.23896 0.00000 0.07159 0.00000 80 2PZ -0.15872 0.00000 -0.16877 0.00000 0.23838 81 3S 0.00000 -0.01222 0.00000 0.00226 0.00000 82 3PX 0.00000 0.02255 0.00000 -0.09140 0.00000 83 3PY 0.00000 0.06437 0.00000 0.02514 0.00000 84 3PZ -0.09212 0.00000 -0.09986 0.00000 0.16988 85 4XX 0.00000 0.01406 0.00000 -0.00278 0.00000 86 4YY 0.00000 -0.02277 0.00000 0.00204 0.00000 87 4ZZ 0.00000 0.00103 0.00000 0.00004 0.00000 88 4XY 0.00000 -0.00722 0.00000 -0.01090 0.00000 89 4XZ -0.00134 0.00000 -0.00187 0.00000 -0.01152 90 4YZ -0.00727 0.00000 -0.00635 0.00000 0.00645 91 7 C 1S 0.00000 -0.00640 0.00000 0.00364 0.00000 92 2S 0.00000 0.01088 0.00000 -0.01522 0.00000 93 2PX 0.00000 -0.09413 0.00000 0.21993 0.00000 94 2PY 0.00000 -0.20739 0.00000 -0.05386 0.00000 95 2PZ -0.16103 0.00000 -0.16010 0.00000 -0.07469 96 3S 0.00000 0.02408 0.00000 0.01767 0.00000 97 3PX 0.00000 -0.03366 0.00000 0.07142 0.00000 98 3PY 0.00000 -0.07022 0.00000 -0.00021 0.00000 99 3PZ -0.09395 0.00000 -0.09548 0.00000 -0.05082 100 4XX 0.00000 0.01119 0.00000 0.00155 0.00000 101 4YY 0.00000 -0.00964 0.00000 0.00576 0.00000 102 4ZZ 0.00000 -0.00076 0.00000 -0.00081 0.00000 103 4XY 0.00000 -0.00721 0.00000 -0.01989 0.00000 104 4XZ 0.00526 0.00000 0.00563 0.00000 -0.01085 105 4YZ -0.00546 0.00000 -0.00322 0.00000 -0.01377 106 8 C 1S 0.00000 0.01170 0.00000 -0.00528 0.00000 107 2S 0.00000 -0.03191 0.00000 0.01670 0.00000 108 2PX 0.00000 0.06048 0.00000 -0.22214 0.00000 109 2PY 0.00000 0.20145 0.00000 0.09317 0.00000 110 2PZ -0.17510 0.00000 -0.12237 0.00000 -0.31484 111 3S 0.00000 0.00755 0.00000 0.02334 0.00000 112 3PX 0.00000 -0.02544 0.00000 -0.07710 0.00000 113 3PY 0.00000 0.07647 0.00000 0.06094 0.00000 114 3PZ -0.09577 0.00000 -0.08003 0.00000 -0.23027 115 4XX 0.00000 0.01276 0.00000 -0.01281 0.00000 116 4YY 0.00000 -0.00673 0.00000 0.00648 0.00000 117 4ZZ 0.00000 -0.00018 0.00000 0.00049 0.00000 118 4XY 0.00000 0.00069 0.00000 -0.01613 0.00000 119 4XZ 0.00821 0.00000 0.00361 0.00000 0.00623 120 4YZ 0.00140 0.00000 0.00456 0.00000 -0.00403 121 9 H 1S 0.00000 0.08107 0.00000 -0.13661 0.00000 122 2S 0.00000 0.10627 0.00000 -0.14197 0.00000 123 10 H 1S 0.00000 0.05944 0.00000 0.14998 0.00000 124 2S 0.00000 0.05711 0.00000 0.15836 0.00000 125 11 H 1S 0.00000 -0.17997 0.00000 -0.01408 0.00000 126 2S 0.00000 -0.18458 0.00000 -0.01487 0.00000 127 12 H 1S 0.00000 0.09875 0.00000 -0.13860 0.00000 128 2S 0.00000 0.10150 0.00000 -0.14632 0.00000 129 13 H 1S 0.00000 0.08021 0.00000 0.15294 0.00000 130 2S 0.00000 0.07194 0.00000 0.15890 0.00000 131 14 O 1S 0.00000 0.00910 0.00000 0.00695 0.00000 132 2S 0.00000 -0.01491 0.00000 -0.01638 0.00000 133 2PX 0.00000 0.16933 0.00000 0.04467 0.00000 134 2PY 0.00000 0.04434 0.00000 -0.09226 0.00000 135 2PZ -0.16320 0.00000 0.39889 0.00000 0.13843 136 3S 0.00000 -0.05334 0.00000 -0.00976 0.00000 137 3PX 0.00000 0.09952 0.00000 0.02663 0.00000 138 3PY 0.00000 0.02863 0.00000 -0.06485 0.00000 139 3PZ -0.10634 0.00000 0.26629 0.00000 0.10993 140 4XX 0.00000 0.01122 0.00000 -0.00029 0.00000 141 4YY 0.00000 -0.00503 0.00000 0.00233 0.00000 142 4ZZ 0.00000 0.00047 0.00000 -0.00122 0.00000 143 4XY 0.00000 -0.00118 0.00000 -0.00299 0.00000 144 4XZ -0.00694 0.00000 0.01749 0.00000 0.00494 145 4YZ 0.00763 0.00000 -0.01534 0.00000 -0.00343 146 15 H 1S 0.00000 -0.07890 0.00000 -0.00568 0.00000 147 2S 0.00000 -0.06272 0.00000 -0.01313 0.00000 148 16 H 1S 0.13099 0.02513 -0.10325 0.01825 0.01472 149 2S 0.10713 0.02676 -0.10578 0.01178 -0.01413 150 17 H 1S -0.13099 0.02513 0.10325 0.01825 -0.01472 151 2S -0.10713 0.02676 0.10578 0.01178 0.01413 31 32 33 34 35 O O V V V Eigenvalues -- -0.25898 -0.25455 -0.05817 -0.00869 0.03880 1 1 C 1S 0.00000 0.03412 0.00000 0.00000 0.00000 2 2S 0.00000 -0.06864 0.00000 0.00000 0.00000 3 2PX 0.00000 0.22786 0.00000 0.00000 0.00000 4 2PY 0.00000 0.03468 0.00000 0.00000 0.00000 5 2PZ 0.00238 0.00000 -0.02568 0.03114 -0.03363 6 3S 0.00000 -0.23805 0.00000 0.00000 0.00000 7 3PX 0.00000 0.15787 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00925 0.00000 0.00000 0.00000 9 3PZ 0.01460 0.00000 0.01989 0.05239 -0.18410 10 4XX 0.00000 -0.00198 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00217 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00479 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00560 0.00000 0.00000 0.00000 14 4XZ -0.00024 0.00000 -0.01954 0.00199 0.02597 15 4YZ 0.00075 0.00000 -0.00381 0.00128 0.00167 16 2 C 1S 0.00000 0.00262 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00310 0.00000 0.00000 0.00000 18 2PX 0.00000 -0.10371 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.10968 0.00000 0.00000 0.00000 20 2PZ 0.00466 0.00000 0.34992 -0.00505 -0.38408 21 3S 0.00000 -0.02326 0.00000 0.00000 0.00000 22 3PX 0.00000 0.03070 0.00000 0.00000 0.00000 23 3PY 0.00000 0.08416 0.00000 0.00000 0.00000 24 3PZ -0.00145 0.00000 0.30220 -0.01222 -0.38957 25 4XX 0.00000 -0.03801 0.00000 0.00000 0.00000 26 4YY 0.00000 0.03822 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00037 0.00000 0.00000 0.00000 28 4XY 0.00000 -0.01056 0.00000 0.00000 0.00000 29 4XZ -0.00397 0.00000 0.01306 -0.00287 -0.01673 30 4YZ 0.01410 0.00000 -0.02288 -0.00064 -0.00476 31 3 C 1S 0.00000 -0.03425 0.00000 0.00000 0.00000 32 2S 0.00000 0.06276 0.00000 0.00000 0.00000 33 2PX 0.00000 0.03999 0.00000 0.00000 0.00000 34 2PY 0.00000 0.21081 0.00000 0.00000 0.00000 35 2PZ -0.22723 0.00000 0.19997 0.00508 0.27942 36 3S 0.00000 0.30019 0.00000 0.00000 0.00000 37 3PX 0.00000 -0.01117 0.00000 0.00000 0.00000 38 3PY 0.00000 0.15437 0.00000 0.00000 0.00000 39 3PZ -0.15973 0.00000 0.24940 0.00704 0.34825 40 4XX 0.00000 -0.00544 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00368 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00150 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00278 0.00000 0.00000 0.00000 44 4XZ 0.01358 0.00000 0.00597 -0.03008 -0.00412 45 4YZ 0.00008 0.00000 0.02454 0.00586 -0.01447 46 4 C 1S 0.00000 -0.00158 0.00000 0.00000 0.00000 47 2S 0.00000 0.00472 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.07413 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00100 0.00000 0.00000 0.00000 50 2PZ -0.32229 0.00000 -0.20035 0.31536 -0.02987 51 3S 0.00000 0.02287 0.00000 0.00000 0.00000 52 3PX 0.00000 -0.12248 0.00000 0.00000 0.00000 53 3PY 0.00000 -0.06509 0.00000 0.00000 0.00000 54 3PZ -0.22656 0.00000 -0.24099 0.41710 -0.03534 55 4XX 0.00000 -0.00237 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00215 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00034 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00222 0.00000 0.00000 0.00000 59 4XZ -0.00664 0.00000 0.00940 0.00385 0.01951 60 4YZ 0.00094 0.00000 0.00828 0.01742 0.01464 61 5 C 1S 0.00000 -0.00173 0.00000 0.00000 0.00000 62 2S 0.00000 0.00877 0.00000 0.00000 0.00000 63 2PX 0.00000 0.01895 0.00000 0.00000 0.00000 64 2PY 0.00000 0.02511 0.00000 0.00000 0.00000 65 2PZ -0.10806 0.00000 -0.07341 -0.31533 -0.21326 66 3S 0.00000 -0.05709 0.00000 0.00000 0.00000 67 3PX 0.00000 0.01344 0.00000 0.00000 0.00000 68 3PY 0.00000 -0.02799 0.00000 0.00000 0.00000 69 3PZ -0.07918 0.00000 -0.08783 -0.41706 -0.30897 70 4XX 0.00000 -0.00284 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00105 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00075 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00373 0.00000 0.00000 0.00000 74 4XZ 0.00365 0.00000 0.00718 0.00366 0.01314 75 4YZ -0.01693 0.00000 -0.01847 0.01729 -0.01392 76 6 C 1S 0.00000 -0.00437 0.00000 0.00000 0.00000 77 2S 0.00000 0.00796 0.00000 0.00000 0.00000 78 2PX 0.00000 -0.01536 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00257 0.00000 0.00000 0.00000 80 2PZ 0.21739 0.00000 0.26239 -0.00560 0.29865 81 3S 0.00000 0.02548 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00937 0.00000 0.00000 0.00000 83 3PY 0.00000 0.01247 0.00000 0.00000 0.00000 84 3PZ 0.15567 0.00000 0.29947 -0.00779 0.45053 85 4XX 0.00000 -0.00125 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00153 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.00028 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00129 0.00000 0.00000 0.00000 89 4XZ 0.01428 0.00000 -0.00105 0.02958 -0.00185 90 4YZ 0.00055 0.00000 -0.00525 -0.00603 -0.01090 91 7 C 1S 0.00000 -0.00868 0.00000 0.00000 0.00000 92 2S 0.00000 0.02068 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00905 0.00000 0.00000 0.00000 94 2PY 0.00000 0.06109 0.00000 0.00000 0.00000 95 2PZ 0.32506 0.00000 -0.07392 0.31849 -0.20522 96 3S 0.00000 0.02344 0.00000 0.00000 0.00000 97 3PX 0.00000 0.02330 0.00000 0.00000 0.00000 98 3PY 0.00000 0.03517 0.00000 0.00000 0.00000 99 3PZ 0.23465 0.00000 -0.09716 0.42427 -0.29269 100 4XX 0.00000 -0.00134 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00106 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00259 0.00000 0.00000 0.00000 104 4XZ -0.00618 0.00000 -0.01410 -0.00305 -0.01789 105 4YZ 0.00106 0.00000 -0.01429 -0.01670 -0.00826 106 8 C 1S 0.00000 0.00972 0.00000 0.00000 0.00000 107 2S 0.00000 -0.02015 0.00000 0.00000 0.00000 108 2PX 0.00000 0.01788 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.06794 0.00000 0.00000 0.00000 110 2PZ 0.10847 0.00000 -0.20399 -0.31201 -0.04150 111 3S 0.00000 -0.04017 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00446 0.00000 0.00000 0.00000 113 3PY 0.00000 -0.02188 0.00000 0.00000 0.00000 114 3PZ 0.07526 0.00000 -0.22678 -0.41941 -0.05863 115 4XX 0.00000 -0.00760 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00744 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00075 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00025 0.00000 0.00000 0.00000 119 4XZ 0.00396 0.00000 -0.00568 -0.00444 -0.01180 120 4YZ -0.01738 0.00000 0.01163 -0.01789 0.02130 121 9 H 1S 0.00000 -0.02451 0.00000 0.00000 0.00000 122 2S 0.00000 -0.02366 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 -0.01984 0.00000 0.00000 0.00000 124 2S 0.00000 -0.03278 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00889 0.00000 0.00000 0.00000 126 2S 0.00000 0.01246 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 -0.02397 0.00000 0.00000 0.00000 128 2S 0.00000 -0.02895 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.01227 0.00000 0.00000 0.00000 130 2S 0.00000 -0.06909 0.00000 0.00000 0.00000 131 14 O 1S 0.00000 -0.00085 0.00000 0.00000 0.00000 132 2S 0.00000 0.00587 0.00000 0.00000 0.00000 133 2PX 0.00000 0.37565 0.00000 0.00000 0.00000 134 2PY 0.00000 0.42932 0.00000 0.00000 0.00000 135 2PZ 0.15518 0.00000 -0.31398 -0.02248 0.23899 136 3S 0.00000 -0.01643 0.00000 0.00000 0.00000 137 3PX 0.00000 0.26291 0.00000 0.00000 0.00000 138 3PY 0.00000 0.31249 0.00000 0.00000 0.00000 139 3PZ 0.11617 0.00000 -0.30836 -0.00482 0.26357 140 4XX 0.00000 0.01411 0.00000 0.00000 0.00000 141 4YY 0.00000 -0.01358 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00119 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00240 0.00000 0.00000 0.00000 144 4XZ 0.00605 0.00000 -0.00004 -0.00142 -0.00728 145 4YZ -0.00320 0.00000 -0.00056 -0.00144 0.00212 146 15 H 1S 0.00000 0.00044 0.00000 0.00000 0.00000 147 2S 0.00000 0.07450 0.00000 0.00000 0.00000 148 16 H 1S 0.00015 0.04251 -0.06158 0.00973 0.07638 149 2S -0.00866 0.06443 -0.12833 -0.05728 0.30389 150 17 H 1S -0.00015 0.04251 0.06158 -0.00973 -0.07638 151 2S 0.00866 0.06443 0.12833 0.05728 -0.30389 36 37 38 39 40 V V V V V Eigenvalues -- 0.09276 0.11970 0.14813 0.15434 0.16066 1 1 C 1S -0.07091 -0.10484 -0.04919 0.00694 0.00000 2 2S 0.08905 0.12263 0.06450 -0.01941 0.00000 3 2PX 0.05482 0.16932 -0.02536 0.03965 0.00000 4 2PY -0.01532 -0.00849 0.08371 -0.31162 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.19376 6 3S 1.04389 1.68149 0.85665 -0.12002 0.00000 7 3PX 0.10448 0.43459 -0.11240 0.16369 0.00000 8 3PY 0.04134 -0.03941 0.24158 -1.10535 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.64812 10 4XX -0.00273 -0.00389 0.00020 -0.01120 0.00000 11 4YY -0.01171 -0.00967 -0.00702 0.02739 0.00000 12 4ZZ -0.00235 -0.01128 -0.00088 -0.01473 0.00000 13 4XY -0.00105 0.00382 -0.00442 0.00301 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01552 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00640 16 2 C 1S 0.02683 0.00026 0.01035 0.02756 0.00000 17 2S -0.04189 0.04836 -0.00203 -0.01922 0.00000 18 2PX 0.00202 -0.00042 -0.03581 0.00662 0.00000 19 2PY 0.05976 -0.04371 0.00741 -0.07098 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07913 21 3S -0.25586 -0.16979 -0.16027 -0.50006 0.00000 22 3PX -0.00074 0.05872 -0.25034 0.06344 0.00000 23 3PY -0.15674 -0.16435 -0.06134 -0.10663 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05433 25 4XX 0.00533 0.00302 0.00168 0.02157 0.00000 26 4YY 0.00648 0.00529 0.00149 -0.00328 0.00000 27 4ZZ -0.00451 -0.00328 0.00157 -0.00944 0.00000 28 4XY 0.00476 -0.00033 0.02023 -0.02693 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01426 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02213 31 3 C 1S -0.01360 0.00625 -0.00480 0.03063 0.00000 32 2S 0.04683 -0.00857 0.01001 -0.04699 0.00000 33 2PX 0.01048 0.01808 -0.04470 0.00957 0.00000 34 2PY 0.05244 0.03679 0.05689 0.00252 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.28157 36 3S 0.03483 0.19896 0.15934 -0.38479 0.00000 37 3PX -0.07260 -0.12617 0.20038 -0.00267 0.00000 38 3PY -0.17249 -0.13454 -0.14726 0.07071 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.46754 40 4XX 0.01728 0.00759 -0.00321 0.01796 0.00000 41 4YY -0.01714 0.00945 0.00593 -0.00109 0.00000 42 4ZZ 0.00261 -0.00381 0.00001 -0.00347 0.00000 43 4XY -0.00800 0.00471 -0.02385 0.01072 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00075 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01289 46 4 C 1S -0.03179 0.01501 -0.01152 -0.05083 0.00000 47 2S 0.07274 -0.01331 0.00114 0.08960 0.00000 48 2PX -0.04781 0.06872 -0.16636 -0.03271 0.00000 49 2PY 0.05589 -0.02548 0.12561 0.09579 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.25075 51 3S 0.20164 -0.39487 0.45943 0.76274 0.00000 52 3PX -0.16173 -0.06147 -0.27331 -0.18211 0.00000 53 3PY 0.30493 -0.11235 0.50780 0.23577 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.45292 55 4XX -0.00707 -0.00433 0.00036 -0.00576 0.00000 56 4YY -0.00230 0.00446 0.00220 -0.00262 0.00000 57 4ZZ 0.00214 0.00051 -0.00198 -0.00044 0.00000 58 4XY 0.01587 -0.01153 0.01591 -0.00250 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01248 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00885 61 5 C 1S -0.03739 0.03236 -0.04283 0.00011 0.00000 62 2S 0.05868 -0.05550 0.05151 -0.01489 0.00000 63 2PX -0.10121 0.14369 -0.17847 -0.04373 0.00000 64 2PY -0.03857 0.04562 -0.02047 -0.03649 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.24229 66 3S 0.66333 -0.47935 1.01953 0.12439 0.00000 67 3PX -0.17631 0.44122 -0.39158 0.03563 0.00000 68 3PY -0.00182 0.07687 -0.14248 -0.20504 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.44451 70 4XX -0.01529 0.01366 -0.00019 -0.00226 0.00000 71 4YY 0.01058 -0.00855 -0.00097 0.00370 0.00000 72 4ZZ -0.00060 -0.00015 -0.00277 -0.00171 0.00000 73 4XY -0.00761 0.00634 -0.01251 0.00041 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01321 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00503 76 6 C 1S -0.03616 0.02419 0.00629 0.02355 0.00000 77 2S 0.07078 -0.02662 0.00069 -0.03028 0.00000 78 2PX -0.01683 0.05315 0.00676 -0.01831 0.00000 79 2PY -0.12966 0.13806 0.06098 0.04379 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.24361 81 3S 0.42345 -0.61214 -0.25499 -0.50982 0.00000 82 3PX -0.06912 0.05607 0.25111 -0.00191 0.00000 83 3PY -0.37024 0.23120 0.03028 0.06616 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.44236 85 4XX 0.01046 -0.01087 -0.00032 0.00279 0.00000 86 4YY -0.01843 0.01124 -0.00086 -0.00281 0.00000 87 4ZZ 0.00131 0.00136 0.00128 0.00152 0.00000 88 4XY -0.00902 0.00059 0.00741 0.00730 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00394 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.01394 91 7 C 1S -0.03610 0.02699 0.05873 -0.02138 0.00000 92 2S 0.05316 -0.05943 -0.08293 0.03503 0.00000 93 2PX 0.09744 -0.03665 -0.19885 -0.03547 0.00000 94 2PY -0.10178 0.02620 0.12836 0.06142 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.25517 96 3S 0.68162 -0.23373 -1.14837 0.37286 0.00000 97 3PX 0.17965 -0.25820 -0.55796 -0.10510 0.00000 98 3PY -0.12569 0.09806 0.40968 0.17483 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.45400 100 4XX -0.00553 0.00852 -0.00111 -0.00221 0.00000 101 4YY 0.00107 -0.00265 0.00623 -0.00150 0.00000 102 4ZZ -0.00098 -0.00188 0.00229 -0.00080 0.00000 103 4XY 0.01969 -0.00358 -0.00907 -0.00616 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00973 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01272 106 8 C 1S -0.04761 -0.01934 -0.00509 0.01434 0.00000 107 2S 0.10344 0.05048 0.04454 -0.02866 0.00000 108 2PX 0.13998 0.11356 -0.13041 -0.04539 0.00000 109 2PY 0.05033 0.04414 -0.01028 0.00944 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.29380 111 3S 0.47522 0.26281 -0.35811 -0.16744 0.00000 112 3PX 0.44324 0.44904 -0.04414 -0.11840 0.00000 113 3PY 0.24051 0.03604 -0.31573 0.29361 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.45214 115 4XX -0.01400 0.00793 0.00584 -0.00714 0.00000 116 4YY 0.00712 -0.00233 -0.01098 0.01296 0.00000 117 4ZZ 0.00158 -0.00109 0.00366 -0.00247 0.00000 118 4XY -0.01097 0.00348 0.01187 0.01108 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01358 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00213 121 9 H 1S -0.06258 0.01313 0.03650 -0.00338 0.00000 122 2S -0.89926 -0.55721 0.42685 0.08286 0.00000 123 10 H 1S -0.06165 0.02452 0.05410 0.01093 0.00000 124 2S -0.73006 0.42466 1.36556 0.12154 0.00000 125 11 H 1S -0.06547 0.03738 0.00764 0.01149 0.00000 126 2S -0.76852 0.66289 0.24040 0.31926 0.00000 127 12 H 1S -0.05243 0.05384 -0.03903 -0.00094 0.00000 128 2S -0.63151 0.83257 -0.98716 -0.12908 0.00000 129 13 H 1S -0.05812 0.03313 -0.04936 -0.02578 0.00000 130 2S -0.57648 0.31419 -0.91175 -0.72988 0.00000 131 14 O 1S -0.01500 -0.01213 -0.00087 -0.02650 0.00000 132 2S 0.02496 0.00850 0.01105 0.04751 0.00000 133 2PX 0.00393 0.05940 -0.03318 0.05551 0.00000 134 2PY -0.02054 0.03568 0.03304 -0.08481 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.05552 136 3S 0.18876 0.21119 -0.05077 0.31190 0.00000 137 3PX 0.06719 0.11188 -0.00106 0.14648 0.00000 138 3PY -0.04985 -0.01470 0.03239 -0.11291 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.04153 140 4XX 0.00002 -0.00183 0.00375 -0.01145 0.00000 141 4YY -0.00413 -0.00693 0.00506 -0.00091 0.00000 142 4ZZ -0.00603 -0.00965 0.00155 -0.00991 0.00000 143 4XY -0.00454 -0.00529 -0.00465 -0.00118 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00586 145 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00141 146 15 H 1S -0.03318 -0.01427 -0.03154 0.13455 0.00000 147 2S -0.43163 -0.55975 -0.67224 1.58974 0.00000 148 16 H 1S 0.00056 -0.02896 0.00126 -0.05542 0.07126 149 2S -0.44728 -0.93873 -0.14412 -0.58810 0.74126 150 17 H 1S 0.00056 -0.02896 0.00126 -0.05542 -0.07126 151 2S -0.44728 -0.93873 -0.14412 -0.58810 -0.74126 41 42 43 44 45 V V V V V Eigenvalues -- 0.16649 0.18259 0.18890 0.19981 0.22335 1 1 C 1S -0.02699 0.00000 0.00903 -0.04577 0.08270 2 2S 0.04417 0.00000 -0.00648 0.06107 -0.06785 3 2PX 0.11556 0.00000 -0.03302 0.00812 0.21835 4 2PY -0.07430 0.00000 0.05699 0.16555 0.07995 5 2PZ 0.00000 -0.38131 0.00000 0.00000 0.00000 6 3S 0.47285 0.00000 -0.23964 0.80993 -1.53087 7 3PX 0.48864 0.00000 -0.06401 0.17791 1.37103 8 3PY -0.30200 0.00000 0.30111 0.28741 0.62491 9 3PZ 0.00000 -1.22256 0.00000 0.00000 0.00000 10 4XX 0.00145 0.00000 -0.00027 -0.00023 0.03178 11 4YY 0.00943 0.00000 0.00036 0.01061 -0.00773 12 4ZZ -0.01234 0.00000 0.00155 -0.01433 -0.00839 13 4XY 0.00423 0.00000 0.00077 -0.00203 0.03054 14 4XZ 0.00000 -0.00610 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.01293 0.00000 0.00000 0.00000 16 2 C 1S -0.02585 0.00000 -0.00098 0.00831 -0.13601 17 2S 0.09490 0.00000 -0.01428 0.03448 0.19868 18 2PX 0.02129 0.00000 0.02425 0.01628 0.30487 19 2PY -0.08640 0.00000 -0.01006 -0.01476 -0.02327 20 2PZ 0.00000 0.21223 0.00000 0.00000 0.00000 21 3S 0.17271 0.00000 0.23214 -0.50900 2.38166 22 3PX 0.12013 0.00000 0.28156 0.26202 1.17683 23 3PY 0.07200 0.00000 -0.40492 -0.01330 -0.18932 24 3PZ 0.00000 0.52810 0.00000 0.00000 0.00000 25 4XX 0.00582 0.00000 -0.00389 -0.00326 -0.01368 26 4YY -0.00247 0.00000 -0.00180 0.00471 -0.01857 27 4ZZ 0.00089 0.00000 -0.00141 -0.00057 0.00798 28 4XY -0.00749 0.00000 0.00239 0.00252 -0.00894 29 4XZ 0.00000 -0.00568 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00289 0.00000 0.00000 0.00000 31 3 C 1S -0.01978 0.00000 0.00045 -0.02395 0.05670 32 2S 0.04006 0.00000 -0.04239 0.08171 -0.10029 33 2PX -0.02921 0.00000 0.05999 0.08317 0.03988 34 2PY -0.13444 0.00000 0.02550 -0.03343 -0.18354 35 2PZ 0.00000 -0.28225 0.00000 0.00000 0.00000 36 3S 0.40012 0.00000 0.66996 -0.13985 -0.60060 37 3PX -0.02298 0.00000 -0.27769 0.01992 -0.17093 38 3PY -0.06391 0.00000 -0.75846 0.45652 -0.65443 39 3PZ 0.00000 -0.43997 0.00000 0.00000 0.00000 40 4XX -0.01691 0.00000 0.01543 -0.00731 -0.00010 41 4YY 0.02336 0.00000 -0.00332 0.00313 0.00902 42 4ZZ -0.00366 0.00000 -0.00449 0.00226 -0.00299 43 4XY 0.01048 0.00000 0.00422 0.01037 0.02242 44 4XZ 0.00000 -0.00130 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.01312 0.00000 0.00000 0.00000 46 4 C 1S 0.04095 0.00000 -0.06631 -0.02946 -0.05438 47 2S -0.06202 0.00000 0.17383 0.02003 0.10387 48 2PX 0.05227 0.00000 -0.13051 -0.09961 0.01989 49 2PY -0.11638 0.00000 0.04960 0.00563 0.02539 50 2PZ 0.00000 0.14381 0.00000 0.00000 0.00000 51 3S -0.73944 0.00000 0.07033 0.91089 0.61530 52 3PX 0.19500 0.00000 -1.12700 -0.15902 -0.19090 53 3PY -0.41864 0.00000 0.64724 -0.29871 0.16291 54 3PZ 0.00000 0.30938 0.00000 0.00000 0.00000 55 4XX 0.01671 0.00000 -0.00558 0.00779 0.00231 56 4YY -0.01324 0.00000 -0.01753 -0.00605 -0.01586 57 4ZZ 0.00020 0.00000 0.00763 -0.00344 0.00228 58 4XY -0.00530 0.00000 -0.00575 -0.00619 -0.02284 59 4XZ 0.00000 -0.01625 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00458 0.00000 0.00000 0.00000 61 5 C 1S 0.00898 0.00000 0.09523 0.02329 -0.00210 62 2S -0.02584 0.00000 -0.20845 -0.00679 -0.02983 63 2PX -0.08763 0.00000 0.11643 -0.00078 -0.04403 64 2PY -0.01708 0.00000 0.06439 -0.03779 -0.14188 65 2PZ 0.00000 -0.10302 0.00000 0.00000 0.00000 66 3S -0.05771 0.00000 -0.75303 -0.97251 0.38014 67 3PX -0.24446 0.00000 1.18640 -0.26071 0.10415 68 3PY 0.15865 0.00000 0.48406 -0.31298 -0.50448 69 3PZ 0.00000 -0.22930 0.00000 0.00000 0.00000 70 4XX -0.00157 0.00000 0.00314 -0.00997 -0.00343 71 4YY 0.00406 0.00000 0.02174 0.00563 0.00937 72 4ZZ -0.00122 0.00000 -0.00579 0.00346 -0.00380 73 4XY -0.00206 0.00000 -0.01164 0.00084 0.01399 74 4XZ 0.00000 0.00439 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00565 0.00000 0.00000 0.00000 76 6 C 1S -0.06996 0.00000 -0.07212 0.03215 0.02933 77 2S 0.09034 0.00000 0.17073 -0.09069 -0.03444 78 2PX -0.03399 0.00000 -0.06031 -0.06167 0.02927 79 2PY -0.21317 0.00000 -0.04582 0.05571 -0.01294 80 2PZ 0.00000 0.09835 0.00000 0.00000 0.00000 81 3S 1.40644 0.00000 0.40764 0.02866 -0.80369 82 3PX -0.02203 0.00000 -0.41154 -0.17250 0.13938 83 3PY -0.61979 0.00000 -0.91416 0.71367 -0.08790 84 3PZ 0.00000 0.18524 0.00000 0.00000 0.00000 85 4XX -0.00179 0.00000 -0.01729 0.01709 0.01072 86 4YY -0.00306 0.00000 -0.00385 -0.00469 -0.00921 87 4ZZ -0.00407 0.00000 0.00595 -0.00463 0.00062 88 4XY 0.00077 0.00000 0.01326 0.01027 -0.00203 89 4XZ 0.00000 0.00115 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00567 0.00000 0.00000 0.00000 91 7 C 1S 0.03611 0.00000 0.02068 -0.08029 0.00618 92 2S -0.06186 0.00000 -0.08145 0.16501 -0.01213 93 2PX -0.01071 0.00000 -0.00219 0.06907 -0.05766 94 2PY 0.01032 0.00000 0.07405 -0.07848 -0.06668 95 2PZ 0.00000 -0.07389 0.00000 0.00000 0.00000 96 3S -0.61379 0.00000 0.50481 0.80668 -0.10214 97 3PX 0.08329 0.00000 -0.36111 0.83209 -0.27678 98 3PY 0.29453 0.00000 0.73146 -0.57078 -0.20003 99 3PZ 0.00000 -0.21022 0.00000 0.00000 0.00000 100 4XX -0.00047 0.00000 0.01565 -0.00477 -0.00535 101 4YY 0.00446 0.00000 -0.00175 -0.01444 0.00686 102 4ZZ -0.00034 0.00000 -0.00525 0.00377 -0.00084 103 4XY 0.00374 0.00000 0.00293 -0.01543 0.00282 104 4XZ 0.00000 -0.00275 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00031 0.00000 0.00000 0.00000 106 8 C 1S 0.04043 0.00000 0.01113 0.08706 -0.01779 107 2S -0.04380 0.00000 0.02639 -0.17211 0.03667 108 2PX -0.11373 0.00000 -0.00938 -0.16983 0.05123 109 2PY -0.10955 0.00000 0.00818 0.00652 -0.02890 110 2PZ 0.00000 0.04866 0.00000 0.00000 0.00000 111 3S -0.80869 0.00000 -0.90077 -0.82460 0.29538 112 3PX -0.32545 0.00000 0.51485 -1.14412 0.24980 113 3PY -0.37278 0.00000 0.30525 -0.16289 -0.15087 114 3PZ 0.00000 0.31621 0.00000 0.00000 0.00000 115 4XX 0.02088 0.00000 -0.00933 0.00838 0.01257 116 4YY -0.01216 0.00000 -0.00032 0.01574 -0.00874 117 4ZZ 0.00022 0.00000 0.00567 -0.00547 -0.00142 118 4XY -0.00659 0.00000 -0.00384 -0.00456 -0.00038 119 4XZ 0.00000 0.02086 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.00082 0.00000 0.00000 0.00000 121 9 H 1S 0.06404 0.00000 -0.03372 0.08314 0.02797 122 2S 0.91071 0.00000 -0.17517 1.69678 -0.24044 123 10 H 1S 0.00625 0.00000 0.03632 -0.03390 -0.01219 124 2S 0.38092 0.00000 0.63423 -1.37713 0.06251 125 11 H 1S -0.03999 0.00000 -0.03910 0.02247 -0.02810 126 2S -1.37147 0.00000 -1.16641 0.67452 0.17280 127 12 H 1S -0.00621 0.00000 0.04719 -0.02497 0.01284 128 2S -0.23498 0.00000 1.66815 -0.01274 -0.25895 129 13 H 1S 0.04362 0.00000 -0.06617 0.00542 0.03267 130 2S 0.85205 0.00000 -1.44361 -0.37216 -0.42630 131 14 O 1S 0.00074 0.00000 -0.02315 -0.02124 -0.00339 132 2S -0.00326 0.00000 0.03794 0.03873 -0.01284 133 2PX 0.04293 0.00000 -0.05358 -0.00360 -0.08816 134 2PY 0.02202 0.00000 -0.04383 -0.01356 0.00734 135 2PZ 0.00000 -0.09652 0.00000 0.00000 0.00000 136 3S 0.00445 0.00000 0.34892 0.31882 0.16884 137 3PX 0.02198 0.00000 0.07107 0.08747 -0.12764 138 3PY 0.01092 0.00000 -0.10484 -0.11546 -0.08960 139 3PZ 0.00000 -0.17978 0.00000 0.00000 0.00000 140 4XX -0.00138 0.00000 -0.00490 -0.00107 -0.00674 141 4YY -0.00053 0.00000 -0.00152 -0.00105 -0.00958 142 4ZZ -0.00085 0.00000 -0.00597 -0.00611 0.00043 143 4XY -0.00067 0.00000 -0.01146 -0.01276 -0.01092 144 4XZ 0.00000 -0.00047 0.00000 0.00000 0.00000 145 4YZ 0.00000 -0.00636 0.00000 0.00000 0.00000 146 15 H 1S 0.04527 0.00000 -0.00649 0.02962 -0.03799 147 2S 0.23432 0.00000 -0.22484 -0.75689 -0.04661 148 16 H 1S -0.04550 0.04097 0.00724 -0.04323 -0.04925 149 2S -0.63857 1.29908 0.21016 -0.32625 0.00493 150 17 H 1S -0.04550 -0.04097 0.00724 -0.04323 -0.04925 151 2S -0.63857 -1.29908 0.21016 -0.32625 0.00493 46 47 48 49 50 V V V V V Eigenvalues -- 0.26845 0.29023 0.30232 0.31732 0.34842 1 1 C 1S 0.03158 -0.01135 -0.00230 0.02064 -0.01465 2 2S -0.01042 -0.03197 -0.00408 -0.04199 -0.07797 3 2PX -0.02089 -0.04409 -0.00062 0.12594 0.17371 4 2PY 0.01398 0.19929 0.04705 0.07937 -0.05417 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.85156 0.28436 0.24893 -0.07768 1.24187 7 3PX 0.38747 -0.40739 -0.03713 0.87659 -0.81804 8 3PY 0.35618 0.42558 0.02538 -0.29151 -0.52921 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00990 -0.02045 0.00107 0.02385 -0.00872 11 4YY 0.00412 0.02450 0.01022 -0.00350 -0.01436 12 4ZZ -0.00477 -0.00997 -0.00752 -0.01892 0.01468 13 4XY 0.00521 0.00939 0.00253 -0.00192 -0.00532 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 0.04072 0.03869 0.03109 -0.02247 -0.00867 17 2S -0.07687 -0.02198 -0.04367 -0.03121 -0.08275 18 2PX 0.21590 0.01866 0.08582 0.12460 -0.13902 19 2PY 0.19375 -0.10238 0.03941 0.28385 0.00195 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.52139 -1.13386 -0.54200 0.90951 0.69682 22 3PX 1.16965 0.49176 -0.17387 -0.40127 -2.47877 23 3PY -0.07905 -0.71649 0.17881 1.49218 0.60942 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00328 -0.00799 0.00569 0.00483 -0.00935 26 4YY 0.01836 0.01312 0.01496 0.01059 -0.00445 27 4ZZ -0.01572 -0.01000 -0.00804 0.00393 0.01542 28 4XY -0.01321 -0.02559 -0.01475 -0.00527 -0.04126 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 -0.09347 0.04868 0.02059 0.04122 -0.01597 32 2S 0.17373 -0.04521 -0.01173 -0.07390 -0.04267 33 2PX 0.10491 0.07433 0.26330 0.00851 0.24564 34 2PY 0.01870 0.13539 0.08276 0.13427 -0.16447 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 1.21635 -1.41436 -0.79192 -1.23143 0.90174 37 3PX -0.10205 0.03044 1.57110 0.68476 2.91788 38 3PY -0.07583 0.53536 0.33530 1.07488 -1.09067 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.02009 0.02004 0.01117 0.01783 -0.01981 41 4YY -0.04003 -0.00521 -0.00899 -0.02760 -0.00558 42 4ZZ 0.00752 -0.00308 0.00029 0.00047 0.00588 43 4XY 0.02512 0.03712 -0.00157 -0.02041 -0.00110 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 0.02141 -0.05635 -0.01511 -0.00086 -0.06913 47 2S -0.01662 0.09970 -0.00540 -0.03077 -0.00187 48 2PX 0.07646 0.21763 0.09148 0.09147 -0.05768 49 2PY 0.07133 -0.13319 0.14874 0.06115 -0.18918 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.63999 1.06718 0.86897 0.18763 3.08339 52 3PX 0.01782 0.77019 0.95062 1.31436 0.87234 53 3PY -0.13254 -0.81308 1.36567 0.68998 -0.17287 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.01123 -0.01216 -0.02965 -0.02330 0.00107 56 4YY -0.01454 0.00074 0.03002 0.02496 -0.00087 57 4ZZ 0.00284 0.00363 -0.00052 -0.00256 -0.00040 58 4XY 0.00834 -0.01296 -0.02210 0.02631 -0.00611 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 0.00711 0.00942 -0.07940 -0.00331 0.04572 62 2S -0.00156 -0.02277 0.08258 0.01378 -0.04628 63 2PX -0.13393 -0.06850 0.19588 -0.05233 -0.09814 64 2PY 0.03274 -0.07343 0.00156 0.23498 -0.05533 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.27248 -0.19698 2.51564 0.08972 -0.88959 67 3PX -0.92139 -0.03597 1.03935 -0.40151 -0.58731 68 3PY 0.34233 -0.88253 -0.08421 1.06398 -1.14404 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.01755 -0.01212 0.01189 0.00291 -0.00947 71 4YY -0.01743 0.01502 -0.02163 -0.00617 0.01442 72 4ZZ 0.00147 -0.00135 0.00126 0.00197 0.00045 73 4XY -0.01152 0.02998 0.02501 -0.00174 0.02551 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 -0.05846 0.04341 0.01380 -0.01559 -0.00589 77 2S 0.06248 -0.05288 -0.01831 0.00493 0.01895 78 2PX 0.10051 -0.02840 0.21918 -0.07256 0.18885 79 2PY 0.17636 -0.16927 -0.12837 -0.03248 0.00740 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 1.76594 -1.12054 -0.25482 0.80922 -0.07241 82 3PX 0.49686 -0.42975 1.63901 -0.79377 0.02438 83 3PY 0.90703 -0.84905 -0.81461 -0.09084 0.22042 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.01011 0.01114 -0.01750 -0.01693 0.01349 86 4YY 0.00613 -0.00567 0.01984 0.01602 -0.01584 87 4ZZ -0.00084 -0.00014 0.00004 0.00051 0.00120 88 4XY 0.01021 0.02039 -0.03219 0.02618 0.01783 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00891 -0.05240 0.04412 -0.05514 -0.01208 92 2S 0.02830 0.06173 -0.03450 0.06458 0.00980 93 2PX 0.06439 -0.16291 0.15539 0.00473 -0.08635 94 2PY 0.17015 0.15917 0.06319 0.15841 -0.02002 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.55402 1.46062 -1.58686 1.48299 -0.00518 97 3PX 0.95484 -0.90485 0.67339 0.03846 -0.21975 98 3PY 0.84873 0.81161 0.11596 0.81867 0.68979 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.03002 -0.01136 -0.00330 0.00861 0.02786 101 4YY -0.03566 0.00476 0.00755 -0.01669 -0.02444 102 4ZZ 0.00465 0.00007 0.00009 0.00221 -0.00166 103 4XY 0.01283 -0.00052 0.02318 -0.02262 0.02030 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.07453 0.02066 0.01027 0.01770 0.06570 107 2S -0.14043 -0.06090 0.00696 0.00350 -0.00711 108 2PX 0.19372 0.05409 -0.09319 -0.07990 0.13236 109 2PY 0.01308 0.00008 -0.10811 0.24937 0.06028 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -1.16146 -0.21316 -0.69737 -0.73162 -2.91928 112 3PX 0.48198 0.07685 -0.47755 -0.49384 1.61779 113 3PY 0.25905 1.02306 -0.82298 1.04399 -1.12477 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.01195 -0.01804 -0.02026 -0.01737 0.00907 116 4YY 0.03068 0.02206 0.01949 0.02008 -0.01239 117 4ZZ -0.00546 -0.00439 -0.00015 0.00141 0.00482 118 4XY -0.02853 0.02211 -0.02046 0.02364 -0.01766 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.07985 -0.01715 -0.08427 0.00370 -0.02415 122 2S -0.25679 -0.24554 0.76965 0.28546 -0.43313 123 10 H 1S -0.03335 0.00980 -0.08835 0.07634 -0.06027 124 2S 0.12525 0.82483 -0.09642 0.14841 0.39041 125 11 H 1S 0.05249 -0.01080 0.01854 0.09032 -0.03571 126 2S 0.56338 -0.59872 -0.35379 -0.37398 0.19080 127 12 H 1S 0.01396 0.00725 0.11132 0.01870 0.02873 128 2S -0.65317 -0.31552 0.40416 0.02385 -0.45585 129 13 H 1S -0.00990 0.04273 0.06940 -0.08795 0.01904 130 2S 0.32153 0.85966 -0.34212 0.28235 -0.09400 131 14 O 1S -0.05069 -0.05066 -0.00868 0.06319 0.07035 132 2S 0.06964 0.06041 0.02032 -0.08475 -0.01304 133 2PX 0.02330 0.12308 0.07029 -0.04902 -0.03862 134 2PY -0.14695 -0.04537 -0.02476 0.03593 -0.02920 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.90847 0.96528 0.03508 -1.23746 -1.85664 137 3PX 0.18497 0.36218 0.04607 -0.50017 -0.45528 138 3PY -0.40265 -0.24476 -0.07523 0.22262 0.53374 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00041 -0.00769 0.00063 0.01118 0.02447 141 4YY -0.02074 -0.01811 -0.00385 0.00434 0.01963 142 4ZZ -0.02335 -0.02678 -0.00413 0.02984 0.06293 143 4XY -0.01083 -0.01050 0.01020 0.02982 0.03284 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S -0.00280 0.07220 0.02341 -0.03065 -0.03659 147 2S -0.03584 -0.62730 -0.15713 0.06264 0.14385 148 16 H 1S -0.00638 -0.01726 -0.01613 -0.06301 0.05959 149 2S 0.16037 0.24674 -0.03356 -0.38599 -0.06395 150 17 H 1S -0.00638 -0.01726 -0.01613 -0.06301 0.05959 151 2S 0.16037 0.24674 -0.03356 -0.38599 -0.06395 51 52 53 54 55 V V V V V Eigenvalues -- 0.36758 0.48042 0.50711 0.52085 0.53097 1 1 C 1S 0.01334 0.00083 0.00000 0.00695 -0.00277 2 2S 0.04827 -0.16029 0.00000 -0.13245 0.01152 3 2PX -0.04964 0.36809 0.00000 0.37241 -0.01237 4 2PY -0.08676 0.32721 0.00000 0.02918 -0.08585 5 2PZ 0.00000 0.00000 0.10007 0.00000 0.00000 6 3S -0.63423 0.39318 0.00000 0.69985 -0.18237 7 3PX 0.78885 -0.23256 0.00000 -1.00303 0.05130 8 3PY -0.38140 -0.74961 0.00000 0.07932 0.25789 9 3PZ 0.00000 0.00000 -0.28961 0.00000 0.00000 10 4XX 0.03515 -0.02032 0.00000 -0.01333 -0.00189 11 4YY -0.01925 0.02059 0.00000 -0.00237 -0.02193 12 4ZZ -0.00446 -0.02354 0.00000 0.00895 0.01505 13 4XY -0.02104 -0.01563 0.00000 0.02870 -0.00951 14 4XZ 0.00000 0.00000 0.02007 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02058 0.00000 0.00000 16 2 C 1S 0.06621 -0.02919 0.00000 0.01205 -0.01651 17 2S -0.05261 -0.08605 0.00000 -0.24580 -0.10778 18 2PX 0.16866 -0.11340 0.00000 0.28367 -0.11230 19 2PY 0.38974 0.11786 0.00000 0.00411 0.15908 20 2PZ 0.00000 0.00000 0.46284 0.00000 0.00000 21 3S -1.44196 0.08468 0.00000 0.35124 1.72597 22 3PX 0.64143 -0.47171 0.00000 -1.14659 0.15334 23 3PY 2.02990 0.95160 0.00000 -0.85631 -0.98740 24 3PZ 0.00000 0.00000 -0.40601 0.00000 0.00000 25 4XX 0.00552 -0.06267 0.00000 -0.03723 -0.01982 26 4YY 0.03477 -0.02811 0.00000 -0.00268 0.00163 27 4ZZ -0.01318 0.03561 0.00000 0.00066 0.00327 28 4XY 0.01462 -0.05503 0.00000 -0.07693 0.03391 29 4XZ 0.00000 0.00000 -0.01239 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00998 0.00000 0.00000 31 3 C 1S -0.11654 -0.01040 0.00000 -0.03169 -0.07765 32 2S 0.16229 -0.16966 0.00000 -0.11751 -0.04420 33 2PX 0.06958 -0.13300 0.00000 0.13519 -0.06264 34 2PY 0.27711 -0.10932 0.00000 -0.10311 0.00192 35 2PZ 0.00000 0.00000 0.35987 0.00000 0.00000 36 3S 2.54345 0.68344 0.00000 0.69677 2.44023 37 3PX 0.12848 -0.49308 0.00000 2.66319 -1.61414 38 3PY 1.95039 0.76172 0.00000 -2.00126 -2.81125 39 3PZ 0.00000 0.00000 -0.13254 0.00000 0.00000 40 4XX -0.01167 -0.00799 0.00000 -0.02994 -0.03994 41 4YY -0.03055 -0.04157 0.00000 -0.03612 -0.01160 42 4ZZ 0.02205 0.00691 0.00000 0.01910 0.02381 43 4XY -0.00179 0.06410 0.00000 0.02412 0.00202 44 4XZ 0.00000 0.00000 -0.00272 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 46 4 C 1S -0.00264 -0.02526 0.00000 0.03244 0.08542 47 2S -0.02223 0.00835 0.00000 -0.15557 -0.20551 48 2PX -0.13005 0.06934 0.00000 0.02902 -0.24174 49 2PY -0.17024 0.07698 0.00000 0.16223 0.09170 50 2PZ 0.00000 0.00000 0.42395 0.00000 0.00000 51 3S 0.51703 0.49848 0.00000 -0.78248 -3.06548 52 3PX -0.24460 -0.77690 0.00000 1.07343 -2.28138 53 3PY -0.94369 -1.35712 0.00000 2.57407 0.94589 54 3PZ 0.00000 0.00000 -0.35432 0.00000 0.00000 55 4XX -0.00402 0.02114 0.00000 -0.00878 0.00103 56 4YY -0.00509 -0.05396 0.00000 -0.00233 -0.01129 57 4ZZ 0.00317 0.01852 0.00000 -0.00272 -0.01330 58 4XY 0.02428 -0.00555 0.00000 0.00702 -0.04332 59 4XZ 0.00000 0.00000 0.00908 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.01236 0.00000 0.00000 61 5 C 1S -0.00201 0.01736 0.00000 -0.01483 -0.08499 62 2S 0.04605 -0.05117 0.00000 -0.05065 -0.06492 63 2PX 0.13420 0.05837 0.00000 -0.06002 0.07197 64 2PY -0.03119 -0.35278 0.00000 0.17737 -0.08931 65 2PZ 0.00000 0.00000 0.31265 0.00000 0.00000 66 3S -0.53969 -0.47911 0.00000 1.01895 3.30450 67 3PX 0.53306 -0.00188 0.00000 -0.16134 2.55818 68 3PY -0.84384 -0.78855 0.00000 2.76089 -0.10214 69 3PZ 0.00000 0.00000 -0.19664 0.00000 0.00000 70 4XX -0.03478 0.01087 0.00000 0.00664 0.00343 71 4YY 0.03160 -0.00589 0.00000 -0.00832 -0.02971 72 4ZZ 0.00378 -0.00412 0.00000 -0.00065 0.01166 73 4XY -0.00815 -0.02929 0.00000 -0.02097 0.02591 74 4XZ 0.00000 0.00000 0.01250 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00927 0.00000 0.00000 76 6 C 1S 0.04599 -0.01312 0.00000 0.02263 0.09039 77 2S -0.01058 0.02243 0.00000 -0.06165 -0.22435 78 2PX -0.03888 -0.14339 0.00000 -0.33109 0.02607 79 2PY -0.03447 0.08006 0.00000 0.00832 -0.27915 80 2PZ 0.00000 0.00000 0.32357 0.00000 0.00000 81 3S -1.67501 0.21459 0.00000 -0.94847 -2.88482 82 3PX -0.38934 1.37160 0.00000 -2.61818 0.53338 83 3PY -0.55936 -0.04290 0.00000 -0.14717 -2.36087 84 3PZ 0.00000 0.00000 -0.23766 0.00000 0.00000 85 4XX 0.02870 -0.01006 0.00000 -0.01069 -0.03546 86 4YY -0.02276 0.00059 0.00000 0.00101 0.03457 87 4ZZ 0.00120 0.00512 0.00000 -0.00100 -0.01804 88 4XY -0.00875 -0.03685 0.00000 0.01087 0.01158 89 4XZ 0.00000 0.00000 0.00187 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00864 0.00000 0.00000 91 7 C 1S -0.00854 0.00903 0.00000 -0.02446 -0.08674 92 2S 0.07326 0.00682 0.00000 -0.04469 -0.05910 93 2PX -0.17272 0.21757 0.00000 -0.11678 0.02552 94 2PY 0.01059 0.26821 0.00000 -0.13402 0.10879 95 2PZ 0.00000 0.00000 0.31377 0.00000 0.00000 96 3S -0.42044 -0.47634 0.00000 1.11731 3.28949 97 3PX -1.06669 0.48977 0.00000 -2.39923 -1.07928 98 3PY -0.92364 0.20038 0.00000 -1.51356 2.37714 99 3PZ 0.00000 0.00000 -0.19398 0.00000 0.00000 100 4XX -0.01882 -0.02332 0.00000 -0.02365 -0.01133 101 4YY 0.01163 0.02028 0.00000 0.01951 -0.01961 102 4ZZ 0.00645 0.00205 0.00000 0.00239 0.01320 103 4XY 0.02538 0.01188 0.00000 -0.01684 -0.02853 104 4XZ 0.00000 0.00000 -0.00781 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.01449 0.00000 0.00000 106 8 C 1S -0.00443 0.01189 0.00000 0.03119 0.09308 107 2S -0.01934 -0.12334 0.00000 -0.12297 -0.23723 108 2PX 0.04961 0.09819 0.00000 0.14148 0.21207 109 2PY -0.18768 -0.25217 0.00000 -0.30386 0.13881 110 2PZ 0.00000 0.00000 0.44553 0.00000 0.00000 111 3S 1.04998 0.41598 0.00000 -1.15746 -3.06229 112 3PX -0.33485 -0.46597 0.00000 1.68375 1.90121 113 3PY -1.10970 1.01589 0.00000 -2.13206 1.81944 114 3PZ 0.00000 0.00000 -0.37810 0.00000 0.00000 115 4XX -0.01176 -0.02324 0.00000 0.01435 0.01780 116 4YY 0.01833 0.03645 0.00000 -0.02893 -0.02082 117 4ZZ 0.00073 -0.01331 0.00000 -0.00511 -0.01814 118 4XY -0.01325 0.00857 0.00000 0.00757 0.02741 119 4XZ 0.00000 0.00000 -0.01389 0.00000 0.00000 120 4YZ 0.00000 0.00000 -0.00910 0.00000 0.00000 121 9 H 1S -0.00787 -0.04093 0.00000 0.10564 0.21186 122 2S 0.36745 -0.01907 0.00000 -0.41925 -1.05776 123 10 H 1S -0.09442 -0.05163 0.00000 0.00434 -0.02701 124 2S 0.35690 -0.00052 0.00000 0.22503 0.82734 125 11 H 1S -0.11812 -0.05519 0.00000 0.03392 0.22530 126 2S -0.16863 0.14694 0.00000 -0.28524 -1.03696 127 12 H 1S -0.11528 0.00427 0.00000 -0.02731 -0.00992 128 2S 0.40344 -0.07618 0.00000 0.27069 0.81371 129 13 H 1S -0.06117 -0.07287 0.00000 -0.01523 0.22520 130 2S 0.31807 0.05203 0.00000 -0.51373 -1.06138 131 14 O 1S 0.00578 0.04028 0.00000 -0.00969 0.00463 132 2S 0.01076 -0.03290 0.00000 0.04711 0.00767 133 2PX -0.07302 -0.12289 0.00000 0.12137 -0.10809 134 2PY -0.12853 -0.08122 0.00000 -0.09627 0.02936 135 2PZ 0.00000 0.00000 0.05248 0.00000 0.00000 136 3S -0.24055 -0.86778 0.00000 -0.15893 0.02605 137 3PX -0.27343 -0.34552 0.00000 0.11076 0.00287 138 3PY -0.26303 0.23048 0.00000 0.06712 0.10323 139 3PZ 0.00000 0.00000 0.01476 0.00000 0.00000 140 4XX 0.01401 0.01126 0.00000 0.00845 0.02052 141 4YY -0.00092 0.00155 0.00000 -0.02679 0.00969 142 4ZZ 0.00155 0.04033 0.00000 0.02066 0.00629 143 4XY 0.00880 -0.00187 0.00000 0.04097 -0.02047 144 4XZ 0.00000 0.00000 0.02244 0.00000 0.00000 145 4YZ 0.00000 0.00000 -0.01808 0.00000 0.00000 146 15 H 1S -0.07434 0.12521 0.00000 0.02587 -0.07266 147 2S 0.40156 0.06902 0.00000 -0.13465 0.04860 148 16 H 1S -0.00485 -0.03790 0.14057 0.05043 0.02167 149 2S -0.24628 -0.19517 0.10776 0.21134 0.01750 150 17 H 1S -0.00485 -0.03790 -0.14057 0.05043 0.02167 151 2S -0.24628 -0.19517 -0.10776 0.21134 0.01750 56 57 58 59 60 V V V V V Eigenvalues -- 0.53895 0.55340 0.56582 0.58211 0.58557 1 1 C 1S 0.00000 -0.00434 0.00737 0.00000 0.00661 2 2S 0.00000 0.07408 -0.06013 0.00000 -0.04569 3 2PX 0.00000 -0.13254 0.07570 0.00000 0.19968 4 2PY 0.00000 -0.02028 0.19695 0.00000 -0.02118 5 2PZ -0.33869 0.00000 0.00000 -0.28497 0.00000 6 3S 0.00000 -0.23077 0.19424 0.00000 -0.01786 7 3PX 0.00000 0.39821 -0.04666 0.00000 -0.29856 8 3PY 0.00000 -0.11780 -0.23424 0.00000 0.09646 9 3PZ 0.66665 0.00000 0.00000 0.75441 0.00000 10 4XX 0.00000 0.01192 -0.00967 0.00000 0.00138 11 4YY 0.00000 0.00485 0.06185 0.00000 -0.00469 12 4ZZ 0.00000 -0.00507 -0.04214 0.00000 0.00515 13 4XY 0.00000 -0.01173 0.03002 0.00000 0.00253 14 4XZ -0.03737 0.00000 0.00000 -0.03530 0.00000 15 4YZ 0.04548 0.00000 0.00000 0.03426 0.00000 16 2 C 1S 0.00000 0.03574 -0.01451 0.00000 -0.01269 17 2S 0.00000 -0.04396 -0.21799 0.00000 0.08297 18 2PX 0.00000 0.01600 0.12796 0.00000 0.03416 19 2PY 0.00000 0.04275 0.23774 0.00000 -0.02004 20 2PZ -0.60399 0.00000 0.00000 0.14250 0.00000 21 3S 0.00000 -0.79672 0.62009 0.00000 -0.53855 22 3PX 0.00000 0.31748 -0.23609 0.00000 0.17243 23 3PY 0.00000 0.87998 -0.74180 0.00000 0.03565 24 3PZ 0.55096 0.00000 0.00000 -0.38333 0.00000 25 4XX 0.00000 0.01670 -0.02121 0.00000 -0.01832 26 4YY 0.00000 0.02713 -0.04857 0.00000 -0.01524 27 4ZZ 0.00000 -0.01792 0.01266 0.00000 0.01565 28 4XY 0.00000 0.00776 -0.01762 0.00000 -0.00276 29 4XZ 0.01688 0.00000 0.00000 0.01692 0.00000 30 4YZ 0.00715 0.00000 0.00000 0.01574 0.00000 31 3 C 1S 0.00000 0.00668 -0.03409 0.00000 0.04265 32 2S 0.00000 -0.40303 -0.22281 0.00000 -0.26151 33 2PX 0.00000 0.10453 -0.38971 0.00000 -0.05740 34 2PY 0.00000 0.38798 -0.19470 0.00000 0.13414 35 2PZ -0.01946 0.00000 0.00000 0.21050 0.00000 36 3S 0.00000 -0.67377 0.19366 0.00000 0.72047 37 3PX 0.00000 0.11177 -0.47181 0.00000 -0.12633 38 3PY 0.00000 1.58487 -0.54474 0.00000 0.21150 39 3PZ -0.10404 0.00000 0.00000 -0.05519 0.00000 40 4XX 0.00000 -0.08407 -0.07272 0.00000 0.06888 41 4YY 0.00000 -0.02919 -0.06284 0.00000 -0.00660 42 4ZZ 0.00000 0.02209 0.03607 0.00000 -0.03519 43 4XY 0.00000 0.01469 -0.03006 0.00000 -0.02187 44 4XZ 0.00225 0.00000 0.00000 -0.02478 0.00000 45 4YZ -0.00409 0.00000 0.00000 -0.01531 0.00000 46 4 C 1S 0.00000 -0.05276 0.06325 0.00000 -0.01277 47 2S 0.00000 -0.38737 -0.17894 0.00000 -0.16439 48 2PX 0.00000 -0.16588 -0.26403 0.00000 0.31775 49 2PY 0.00000 -0.01318 -0.07358 0.00000 0.27934 50 2PZ 0.13353 0.00000 0.00000 0.63833 0.00000 51 3S 0.00000 2.13254 -0.35059 0.00000 -0.12326 52 3PX 0.00000 1.00671 -0.56723 0.00000 -0.55181 53 3PY 0.00000 -1.07385 0.06210 0.00000 -0.29216 54 3PZ -0.04185 0.00000 0.00000 -0.72605 0.00000 55 4XX 0.00000 -0.04625 0.02386 0.00000 -0.05988 56 4YY 0.00000 -0.05562 0.04483 0.00000 -0.02337 57 4ZZ 0.00000 0.02309 -0.03301 0.00000 0.02847 58 4XY 0.00000 -0.02876 0.04632 0.00000 0.01459 59 4XZ -0.00776 0.00000 0.00000 0.03285 0.00000 60 4YZ -0.00569 0.00000 0.00000 -0.03382 0.00000 61 5 C 1S 0.00000 0.05368 -0.03069 0.00000 -0.05283 62 2S 0.00000 -0.45854 0.04419 0.00000 -0.16753 63 2PX 0.00000 -0.26746 0.03261 0.00000 0.20625 64 2PY 0.00000 -0.07007 0.32715 0.00000 -0.19913 65 2PZ 0.37568 0.00000 0.00000 0.20170 0.00000 66 3S 0.00000 -1.40203 0.31755 0.00000 0.38197 67 3PX 0.00000 -1.05603 0.44723 0.00000 -0.00422 68 3PY 0.00000 -0.58529 -0.73459 0.00000 0.27182 69 3PZ -0.33080 0.00000 0.00000 -0.14565 0.00000 70 4XX 0.00000 -0.00445 -0.03378 0.00000 -0.08322 71 4YY 0.00000 -0.05402 -0.01291 0.00000 -0.05968 72 4ZZ 0.00000 -0.00453 0.02369 0.00000 0.05163 73 4XY 0.00000 0.02542 -0.00716 0.00000 0.00318 74 4XZ 0.01688 0.00000 0.00000 0.01391 0.00000 75 4YZ -0.00376 0.00000 0.00000 0.03569 0.00000 76 6 C 1S 0.00000 -0.05526 -0.01188 0.00000 0.04818 77 2S 0.00000 -0.32898 0.01885 0.00000 -0.31791 78 2PX 0.00000 -0.00844 0.39539 0.00000 0.05438 79 2PY 0.00000 -0.07134 0.01633 0.00000 -0.18120 80 2PZ 0.40485 0.00000 0.00000 -0.26878 0.00000 81 3S 0.00000 1.91810 -0.28528 0.00000 0.26203 82 3PX 0.00000 0.33193 -0.02677 0.00000 -0.09210 83 3PY 0.00000 1.31839 -0.27248 0.00000 -0.17868 84 3PZ -0.30520 0.00000 0.00000 0.25305 0.00000 85 4XX 0.00000 -0.07850 -0.00960 0.00000 0.05495 86 4YY 0.00000 -0.01673 -0.02964 0.00000 -0.02709 87 4ZZ 0.00000 0.02418 0.01763 0.00000 -0.02487 88 4XY 0.00000 0.01665 -0.00729 0.00000 -0.02086 89 4XZ 0.00555 0.00000 0.00000 -0.02379 0.00000 90 4YZ 0.02438 0.00000 0.00000 -0.01564 0.00000 91 7 C 1S 0.00000 0.05276 0.04173 0.00000 -0.03345 92 2S 0.00000 -0.44298 -0.14420 0.00000 -0.20163 93 2PX 0.00000 0.21808 -0.01764 0.00000 -0.30286 94 2PY 0.00000 -0.15138 -0.19997 0.00000 -0.21995 95 2PZ 0.36324 0.00000 0.00000 -0.47772 0.00000 96 3S 0.00000 -1.44639 0.45903 0.00000 0.36100 97 3PX 0.00000 0.83295 0.32522 0.00000 0.32111 98 3PY 0.00000 -0.90625 0.57888 0.00000 0.34498 99 3PZ -0.34498 0.00000 0.00000 0.46231 0.00000 100 4XX 0.00000 -0.02547 0.03423 0.00000 -0.06695 101 4YY 0.00000 -0.03515 0.03146 0.00000 -0.04694 102 4ZZ 0.00000 -0.00311 -0.02928 0.00000 0.03842 103 4XY 0.00000 -0.03835 0.04684 0.00000 0.01464 104 4XZ -0.01689 0.00000 0.00000 0.02724 0.00000 105 4YZ -0.00591 0.00000 0.00000 -0.02925 0.00000 106 8 C 1S 0.00000 -0.04963 -0.03236 0.00000 -0.03574 107 2S 0.00000 -0.37796 -0.15881 0.00000 -0.18633 108 2PX 0.00000 0.16171 -0.04939 0.00000 -0.23529 109 2PY 0.00000 -0.04925 -0.27401 0.00000 0.32940 110 2PZ -0.01531 0.00000 0.00000 -0.33014 0.00000 111 3S 0.00000 2.27565 0.06750 0.00000 0.20020 112 3PX 0.00000 -1.47885 0.27027 0.00000 0.21471 113 3PY 0.00000 -0.46387 0.81544 0.00000 -0.30919 114 3PZ 0.12146 0.00000 0.00000 0.29282 0.00000 115 4XX 0.00000 -0.02599 -0.03711 0.00000 -0.07619 116 4YY 0.00000 -0.06260 -0.07129 0.00000 -0.05121 117 4ZZ 0.00000 0.02054 0.03274 0.00000 0.04407 118 4XY 0.00000 0.01273 -0.02553 0.00000 0.00610 119 4XZ 0.01102 0.00000 0.00000 0.01298 0.00000 120 4YZ -0.00062 0.00000 0.00000 0.03062 0.00000 121 9 H 1S 0.00000 -0.04704 -0.23059 0.00000 -0.28526 122 2S 0.00000 0.45746 -0.31516 0.00000 0.06256 123 10 H 1S 0.00000 0.12100 0.02413 0.00000 -0.27139 124 2S 0.00000 -0.67570 0.04800 0.00000 0.05771 125 11 H 1S 0.00000 -0.06161 -0.14043 0.00000 -0.01033 126 2S 0.00000 0.38477 -0.00931 0.00000 -0.11923 127 12 H 1S 0.00000 0.12335 -0.17836 0.00000 -0.33000 128 2S 0.00000 -0.66919 0.18450 0.00000 0.12776 129 13 H 1S 0.00000 -0.05924 0.04477 0.00000 -0.21857 130 2S 0.00000 0.44318 -0.21571 0.00000 0.00674 131 14 O 1S 0.00000 -0.00213 -0.00180 0.00000 -0.00463 132 2S 0.00000 0.02133 0.03483 0.00000 -0.00413 133 2PX 0.00000 0.01947 0.06341 0.00000 -0.06021 134 2PY 0.00000 -0.03844 0.07951 0.00000 -0.01961 135 2PZ -0.06027 0.00000 0.00000 0.06899 0.00000 136 3S 0.00000 -0.05090 -0.01169 0.00000 0.20079 137 3PX 0.00000 -0.06759 0.05245 0.00000 0.07127 138 3PY 0.00000 -0.10034 0.06390 0.00000 -0.08497 139 3PZ -0.02107 0.00000 0.00000 0.02967 0.00000 140 4XX 0.00000 -0.00042 0.01807 0.00000 0.00743 141 4YY 0.00000 0.00855 -0.00025 0.00000 -0.00073 142 4ZZ 0.00000 0.00120 0.01796 0.00000 -0.00557 143 4XY 0.00000 0.01008 -0.00575 0.00000 -0.00856 144 4XZ -0.02175 0.00000 0.00000 0.02101 0.00000 145 4YZ 0.03508 0.00000 0.00000 0.01267 0.00000 146 15 H 1S 0.00000 -0.02224 0.22043 0.00000 -0.00724 147 2S 0.00000 0.06555 -0.09155 0.00000 -0.03656 148 16 H 1S -0.24254 -0.02576 -0.12580 -0.17423 0.03612 149 2S -0.12427 -0.09631 0.03063 -0.14698 0.05866 150 17 H 1S 0.24254 -0.02576 -0.12580 0.17423 0.03612 151 2S 0.12427 -0.09631 0.03063 0.14698 0.05866 61 62 63 64 65 V V V V V Eigenvalues -- 0.59910 0.60003 0.60874 0.61387 0.64661 1 1 C 1S -0.01457 0.00000 -0.00635 0.01258 0.00000 2 2S 0.12605 0.00000 0.07035 -0.08174 0.00000 3 2PX -0.42405 0.00000 -0.16867 0.32765 0.00000 4 2PY -0.05991 0.00000 -0.01938 -0.01236 0.00000 5 2PZ 0.00000 -0.47478 0.00000 0.00000 -0.04945 6 3S 0.01328 0.00000 -0.04077 0.04715 0.00000 7 3PX 0.59178 0.00000 0.31932 -0.54172 0.00000 8 3PY 0.13938 0.00000 0.03054 0.13197 0.00000 9 3PZ 0.00000 0.94491 0.00000 0.00000 0.41025 10 4XX -0.01380 0.00000 -0.00532 0.01113 0.00000 11 4YY 0.03384 0.00000 0.02749 -0.01272 0.00000 12 4ZZ -0.01089 0.00000 -0.01126 0.00447 0.00000 13 4XY 0.02601 0.00000 0.00835 -0.00008 0.00000 14 4XZ 0.00000 -0.02845 0.00000 0.00000 -0.02680 15 4YZ 0.00000 0.04775 0.00000 0.00000 0.01920 16 2 C 1S 0.00135 0.00000 0.01390 -0.01115 0.00000 17 2S -0.22855 0.00000 -0.22885 0.14090 0.00000 18 2PX -0.08880 0.00000 -0.01258 0.08666 0.00000 19 2PY 0.02121 0.00000 0.11471 0.09964 0.00000 20 2PZ 0.00000 0.02492 0.00000 0.00000 0.32193 21 3S 1.21465 0.00000 0.70982 -0.66760 0.00000 22 3PX -0.24875 0.00000 -0.12081 0.12806 0.00000 23 3PY -0.53654 0.00000 -0.18390 -0.24880 0.00000 24 3PZ 0.00000 -0.26417 0.00000 0.00000 -0.53194 25 4XX 0.05639 0.00000 0.01895 -0.04273 0.00000 26 4YY -0.04703 0.00000 -0.00761 0.01166 0.00000 27 4ZZ -0.01665 0.00000 -0.01531 0.01728 0.00000 28 4XY 0.00799 0.00000 -0.00241 0.01490 0.00000 29 4XZ 0.00000 0.00443 0.00000 0.00000 0.01509 30 4YZ 0.00000 0.01259 0.00000 0.00000 0.01087 31 3 C 1S -0.00628 0.00000 -0.01083 0.00262 0.00000 32 2S -0.13879 0.00000 -0.32477 0.06496 0.00000 33 2PX 0.08376 0.00000 0.02599 -0.37482 0.00000 34 2PY -0.31945 0.00000 0.09583 0.20066 0.00000 35 2PZ 0.00000 0.24716 0.00000 0.00000 0.13685 36 3S 0.10401 0.00000 -0.06113 -0.29098 0.00000 37 3PX 0.38570 0.00000 0.12283 0.08826 0.00000 38 3PY -0.84525 0.00000 -0.35840 0.17948 0.00000 39 3PZ 0.00000 -0.09123 0.00000 0.00000 -0.17552 40 4XX -0.01959 0.00000 -0.05724 0.00189 0.00000 41 4YY -0.04133 0.00000 -0.06116 0.01546 0.00000 42 4ZZ 0.01264 0.00000 0.02466 -0.00118 0.00000 43 4XY -0.02126 0.00000 -0.00724 -0.02244 0.00000 44 4XZ 0.00000 0.01497 0.00000 0.00000 -0.00731 45 4YZ 0.00000 -0.02962 0.00000 0.00000 0.00916 46 4 C 1S -0.00790 0.00000 -0.03588 0.02668 0.00000 47 2S -0.08678 0.00000 -0.06826 0.41710 0.00000 48 2PX -0.03612 0.00000 -0.12706 -0.14742 0.00000 49 2PY -0.26349 0.00000 -0.24834 -0.19630 0.00000 50 2PZ 0.00000 0.04348 0.00000 0.00000 0.03463 51 3S -0.11710 0.00000 0.19810 -0.14545 0.00000 52 3PX 0.02448 0.00000 0.27838 0.14298 0.00000 53 3PY 1.01082 0.00000 0.29029 -0.26503 0.00000 54 3PZ 0.00000 -0.15993 0.00000 0.00000 -0.21145 55 4XX -0.00874 0.00000 -0.02289 0.08523 0.00000 56 4YY -0.04104 0.00000 -0.06268 0.07460 0.00000 57 4ZZ 0.01345 0.00000 0.02878 -0.03909 0.00000 58 4XY 0.01896 0.00000 -0.01519 0.00227 0.00000 59 4XZ 0.00000 0.00870 0.00000 0.00000 0.00718 60 4YZ 0.00000 0.02126 0.00000 0.00000 0.00957 61 5 C 1S 0.02439 0.00000 0.02911 0.04887 0.00000 62 2S -0.10464 0.00000 0.29454 0.34952 0.00000 63 2PX -0.03786 0.00000 0.18231 -0.07836 0.00000 64 2PY -0.01941 0.00000 -0.48267 0.20218 0.00000 65 2PZ 0.00000 -0.54370 0.00000 0.00000 -0.53774 66 3S 0.94477 0.00000 -0.39955 -0.63084 0.00000 67 3PX 0.18908 0.00000 -0.31843 -0.00050 0.00000 68 3PY 0.37481 0.00000 0.57744 -0.69251 0.00000 69 3PZ 0.00000 0.60942 0.00000 0.00000 0.90690 70 4XX -0.00841 0.00000 0.04932 0.09342 0.00000 71 4YY 0.06441 0.00000 0.07065 0.07751 0.00000 72 4ZZ -0.02195 0.00000 -0.03294 -0.05200 0.00000 73 4XY -0.03839 0.00000 0.02746 -0.00697 0.00000 74 4XZ 0.00000 -0.03950 0.00000 0.00000 0.00004 75 4YZ 0.00000 0.00170 0.00000 0.00000 -0.01333 76 6 C 1S -0.00646 0.00000 0.05833 -0.00980 0.00000 77 2S -0.17024 0.00000 0.42919 0.01597 0.00000 78 2PX -0.40151 0.00000 -0.11874 -0.41732 0.00000 79 2PY 0.14656 0.00000 -0.01264 0.08146 0.00000 80 2PZ 0.00000 -0.38902 0.00000 0.00000 0.54085 81 3S -0.26492 0.00000 -0.17219 0.23543 0.00000 82 3PX 0.21763 0.00000 0.16126 0.91184 0.00000 83 3PY -0.61328 0.00000 0.14083 0.11128 0.00000 84 3PZ 0.00000 0.41621 0.00000 0.00000 -0.82680 85 4XX -0.01203 0.00000 0.12872 0.00037 0.00000 86 4YY -0.07184 0.00000 0.10841 -0.00078 0.00000 87 4ZZ 0.02604 0.00000 -0.07252 0.00170 0.00000 88 4XY 0.00164 0.00000 -0.00038 0.03113 0.00000 89 4XZ 0.00000 0.02012 0.00000 0.00000 0.02491 90 4YZ 0.00000 -0.03257 0.00000 0.00000 0.01947 91 7 C 1S -0.06336 0.00000 0.00545 -0.02730 0.00000 92 2S -0.19303 0.00000 0.23927 -0.31087 0.00000 93 2PX 0.02827 0.00000 -0.36615 -0.07158 0.00000 94 2PY 0.23973 0.00000 -0.32361 -0.12345 0.00000 95 2PZ 0.00000 0.29441 0.00000 0.00000 0.24391 96 3S 0.91623 0.00000 -0.35676 -0.25532 0.00000 97 3PX -0.50242 0.00000 0.45566 0.49425 0.00000 98 3PY 0.08229 0.00000 0.41073 0.09208 0.00000 99 3PZ 0.00000 -0.33490 0.00000 0.00000 -0.31719 100 4XX -0.07340 0.00000 0.00358 -0.08265 0.00000 101 4YY -0.07996 0.00000 0.05403 -0.06940 0.00000 102 4ZZ 0.05607 0.00000 -0.01131 0.04255 0.00000 103 4XY 0.02503 0.00000 -0.01792 -0.02409 0.00000 104 4XZ 0.00000 0.00493 0.00000 0.00000 -0.03279 105 4YZ 0.00000 0.02810 0.00000 0.00000 -0.01125 106 8 C 1S 0.04234 0.00000 -0.02791 -0.03601 0.00000 107 2S -0.21227 0.00000 -0.11675 -0.32198 0.00000 108 2PX 0.06721 0.00000 0.03942 -0.09197 0.00000 109 2PY 0.18777 0.00000 -0.15252 0.26878 0.00000 110 2PZ 0.00000 0.46410 0.00000 0.00000 -0.59239 111 3S -0.72895 0.00000 -0.02964 0.70788 0.00000 112 3PX 0.87170 0.00000 0.00525 -0.29489 0.00000 113 3PY -0.14219 0.00000 0.14223 -0.23445 0.00000 114 3PZ 0.00000 -0.49149 0.00000 0.00000 0.84697 115 4XX -0.03088 0.00000 -0.02729 -0.07239 0.00000 116 4YY 0.03517 0.00000 -0.06140 -0.06032 0.00000 117 4ZZ -0.01107 0.00000 0.02810 0.03602 0.00000 118 4XY -0.01995 0.00000 -0.00246 0.02335 0.00000 119 4XZ 0.00000 -0.03654 0.00000 0.00000 0.01142 120 4YZ 0.00000 -0.00791 0.00000 0.00000 0.00037 121 9 H 1S -0.08645 0.00000 -0.11779 -0.17081 0.00000 122 2S -0.35552 0.00000 -0.06488 0.14634 0.00000 123 10 H 1S -0.40551 0.00000 0.10587 -0.18432 0.00000 124 2S 0.28739 0.00000 -0.00819 -0.18799 0.00000 125 11 H 1S -0.23370 0.00000 0.38904 0.01480 0.00000 126 2S -0.13518 0.00000 0.07347 0.09533 0.00000 127 12 H 1S -0.04304 0.00000 0.21046 0.31630 0.00000 128 2S 0.14156 0.00000 -0.04653 -0.09073 0.00000 129 13 H 1S -0.17378 0.00000 -0.12135 0.25528 0.00000 130 2S -0.26140 0.00000 -0.02916 0.19330 0.00000 131 14 O 1S 0.00619 0.00000 0.00477 -0.00839 0.00000 132 2S -0.03537 0.00000 0.00492 0.01498 0.00000 133 2PX 0.17089 0.00000 0.08282 -0.09619 0.00000 134 2PY 0.15569 0.00000 0.03733 -0.03549 0.00000 135 2PZ 0.00000 -0.01284 0.00000 0.00000 0.11900 136 3S -0.13063 0.00000 -0.17165 0.30339 0.00000 137 3PX -0.03983 0.00000 -0.06104 0.10957 0.00000 138 3PY 0.13405 0.00000 0.08567 -0.11000 0.00000 139 3PZ 0.00000 0.06568 0.00000 0.00000 0.00272 140 4XX -0.03477 0.00000 -0.00543 0.03553 0.00000 141 4YY 0.01227 0.00000 0.00550 -0.01326 0.00000 142 4ZZ -0.00094 0.00000 0.01087 -0.01070 0.00000 143 4XY 0.00802 0.00000 0.01096 -0.01672 0.00000 144 4XZ 0.00000 0.01510 0.00000 0.00000 0.02265 145 4YZ 0.00000 0.01242 0.00000 0.00000 -0.00060 146 15 H 1S 0.05989 0.00000 0.04760 -0.01012 0.00000 147 2S -0.13763 0.00000 -0.06468 -0.01569 0.00000 148 16 H 1S -0.11834 -0.16054 -0.07626 0.05747 -0.11621 149 2S -0.01572 -0.16337 -0.02589 0.09739 -0.09125 150 17 H 1S -0.11834 0.16054 -0.07626 0.05747 0.11621 151 2S -0.01572 0.16337 -0.02589 0.09739 0.09125 66 67 68 69 70 V V V V V Eigenvalues -- 0.66642 0.67097 0.68840 0.72671 0.74721 1 1 C 1S 0.00000 -0.01268 0.00501 0.00000 -0.05662 2 2S 0.00000 0.06674 -0.07839 0.00000 0.08937 3 2PX 0.00000 -0.42953 0.17873 0.00000 0.05833 4 2PY 0.00000 0.30318 -0.00500 0.00000 -0.56415 5 2PZ -0.37712 0.00000 0.00000 0.24850 0.00000 6 3S 0.00000 -0.17744 0.42012 0.00000 -0.34015 7 3PX 0.00000 1.22925 -0.37394 0.00000 0.51468 8 3PY 0.00000 -1.16058 0.06655 0.00000 1.75380 9 3PZ 0.76173 0.00000 0.00000 -0.98554 0.00000 10 4XX 0.00000 -0.01222 0.01473 0.00000 -0.07105 11 4YY 0.00000 0.04589 -0.01323 0.00000 -0.02989 12 4ZZ 0.00000 -0.04372 -0.00308 0.00000 0.05466 13 4XY 0.00000 -0.03278 0.04177 0.00000 0.03553 14 4XZ -0.00597 0.00000 0.00000 0.02084 0.00000 15 4YZ 0.04059 0.00000 0.00000 -0.04916 0.00000 16 2 C 1S 0.00000 0.04781 0.04482 0.00000 0.00171 17 2S 0.00000 -0.06365 -0.34254 0.00000 -0.85841 18 2PX 0.00000 -0.08173 0.72812 0.00000 -0.36123 19 2PY 0.00000 -0.56857 -0.49365 0.00000 -0.12355 20 2PZ 0.18104 0.00000 0.00000 -0.51218 0.00000 21 3S 0.00000 -0.14763 -0.51783 0.00000 2.21917 22 3PX 0.00000 -0.35615 -0.70672 0.00000 1.03263 23 3PY 0.00000 2.87948 0.42009 0.00000 -0.30587 24 3PZ -0.36978 0.00000 0.00000 1.13133 0.00000 25 4XX 0.00000 0.09431 0.03409 0.00000 0.00278 26 4YY 0.00000 0.02358 -0.00141 0.00000 -0.09434 27 4ZZ 0.00000 -0.03999 -0.03996 0.00000 -0.02551 28 4XY 0.00000 -0.07440 -0.07918 0.00000 -0.03744 29 4XZ -0.01429 0.00000 0.00000 0.00296 0.00000 30 4YZ 0.00299 0.00000 0.00000 -0.01847 0.00000 31 3 C 1S 0.00000 -0.00921 -0.00261 0.00000 0.00391 32 2S 0.00000 0.11954 -0.01668 0.00000 -0.24509 33 2PX 0.00000 -0.15973 -0.28884 0.00000 -0.14934 34 2PY 0.00000 -0.11913 -0.02810 0.00000 0.01415 35 2PZ 0.30748 0.00000 0.00000 0.22187 0.00000 36 3S 0.00000 1.52038 0.27224 0.00000 -0.17806 37 3PX 0.00000 1.29486 -0.18670 0.00000 -0.07347 38 3PY 0.00000 1.18282 0.23793 0.00000 -0.38030 39 3PZ -0.37530 0.00000 0.00000 -0.34247 0.00000 40 4XX 0.00000 0.00325 -0.02304 0.00000 -0.00571 41 4YY 0.00000 0.06962 0.02806 0.00000 -0.06470 42 4ZZ 0.00000 -0.02336 -0.00506 0.00000 0.00835 43 4XY 0.00000 0.05497 -0.00955 0.00000 -0.00531 44 4XZ 0.02034 0.00000 0.00000 -0.01307 0.00000 45 4YZ -0.00693 0.00000 0.00000 -0.00225 0.00000 46 4 C 1S 0.00000 0.02965 -0.00081 0.00000 0.00478 47 2S 0.00000 0.16008 -0.17469 0.00000 0.13138 48 2PX 0.00000 0.03602 -0.24048 0.00000 0.14254 49 2PY 0.00000 0.27065 -0.25603 0.00000 0.06933 50 2PZ -0.52686 0.00000 0.00000 0.41927 0.00000 51 3S 0.00000 -0.07723 0.58562 0.00000 -0.13376 52 3PX 0.00000 0.34409 -0.42166 0.00000 -0.17651 53 3PY 0.00000 0.01170 -0.24533 0.00000 -0.09395 54 3PZ 0.79862 0.00000 0.00000 -0.73006 0.00000 55 4XX 0.00000 0.07550 0.00640 0.00000 0.01889 56 4YY 0.00000 0.02925 -0.04009 0.00000 0.02836 57 4ZZ 0.00000 -0.03780 -0.00024 0.00000 -0.00971 58 4XY 0.00000 -0.03052 0.04168 0.00000 0.00629 59 4XZ -0.01044 0.00000 0.00000 0.00283 0.00000 60 4YZ 0.00973 0.00000 0.00000 0.02351 0.00000 61 5 C 1S 0.00000 -0.02594 0.00075 0.00000 -0.00083 62 2S 0.00000 0.09877 -0.03610 0.00000 0.08175 63 2PX 0.00000 -0.00537 0.03336 0.00000 0.04029 64 2PY 0.00000 0.09622 -0.19772 0.00000 0.10785 65 2PZ 0.10488 0.00000 0.00000 -0.49688 0.00000 66 3S 0.00000 0.03589 0.42801 0.00000 -0.25710 67 3PX 0.00000 0.21696 0.46347 0.00000 -0.20668 68 3PY 0.00000 0.53407 -0.87197 0.00000 -0.16676 69 3PZ -0.14271 0.00000 0.00000 1.06561 0.00000 70 4XX 0.00000 0.01630 -0.03060 0.00000 0.00984 71 4YY 0.00000 -0.02987 0.03336 0.00000 -0.00771 72 4ZZ 0.00000 0.01085 -0.00363 0.00000 0.00338 73 4XY 0.00000 -0.01025 -0.01063 0.00000 0.00482 74 4XZ 0.01166 0.00000 0.00000 -0.02284 0.00000 75 4YZ -0.01822 0.00000 0.00000 -0.00199 0.00000 76 6 C 1S 0.00000 0.02078 0.00155 0.00000 -0.01311 77 2S 0.00000 -0.06565 0.01732 0.00000 0.04891 78 2PX 0.00000 -0.05984 0.08910 0.00000 0.05717 79 2PY 0.00000 -0.03621 -0.00644 0.00000 -0.00765 80 2PZ 0.43509 0.00000 0.00000 0.32162 0.00000 81 3S 0.00000 -0.35765 -0.15555 0.00000 0.10904 82 3PX 0.00000 -0.60563 1.19273 0.00000 -0.03435 83 3PY 0.00000 -0.26431 -0.40162 0.00000 0.24601 84 3PZ -0.77406 0.00000 0.00000 -0.86787 0.00000 85 4XX 0.00000 0.00327 -0.00194 0.00000 -0.00600 86 4YY 0.00000 0.00059 -0.00053 0.00000 -0.00008 87 4ZZ 0.00000 -0.00960 0.00093 0.00000 0.00864 88 4XY 0.00000 0.00319 -0.01357 0.00000 -0.00891 89 4XZ -0.01274 0.00000 0.00000 -0.00415 0.00000 90 4YZ 0.01248 0.00000 0.00000 -0.01821 0.00000 91 7 C 1S 0.00000 -0.01970 -0.00762 0.00000 0.01407 92 2S 0.00000 -0.15849 0.03455 0.00000 0.04224 93 2PX 0.00000 -0.10072 0.12435 0.00000 0.04399 94 2PY 0.00000 -0.22716 0.13223 0.00000 0.09232 95 2PZ -0.59732 0.00000 0.00000 -0.38126 0.00000 96 3S 0.00000 0.57003 -0.05917 0.00000 -0.02492 97 3PX 0.00000 -0.53331 0.57610 0.00000 0.06419 98 3PY 0.00000 0.16057 0.93145 0.00000 -0.21861 99 3PZ 1.06403 0.00000 0.00000 0.82024 0.00000 100 4XX 0.00000 -0.03064 0.01611 0.00000 0.00614 101 4YY 0.00000 -0.01567 -0.01269 0.00000 0.03045 102 4ZZ 0.00000 0.01125 0.00184 0.00000 -0.01283 103 4XY 0.00000 0.02997 -0.02056 0.00000 -0.00954 104 4XZ 0.00407 0.00000 0.00000 0.01833 0.00000 105 4YZ -0.00949 0.00000 0.00000 -0.00877 0.00000 106 8 C 1S 0.00000 -0.01978 0.00696 0.00000 -0.00380 107 2S 0.00000 -0.08475 0.11295 0.00000 -0.21209 108 2PX 0.00000 0.25904 -0.09581 0.00000 -0.21907 109 2PY 0.00000 -0.07278 0.25753 0.00000 -0.14817 110 2PZ 0.27398 0.00000 0.00000 0.21151 0.00000 111 3S 0.00000 -0.23407 -0.72839 0.00000 0.32053 112 3PX 0.00000 -0.07311 -0.15440 0.00000 0.17286 113 3PY 0.00000 -0.43841 0.64641 0.00000 0.34604 114 3PZ -0.51811 0.00000 0.00000 -0.37302 0.00000 115 4XX 0.00000 -0.01441 0.03951 0.00000 -0.05308 116 4YY 0.00000 -0.05427 -0.01178 0.00000 -0.00944 117 4ZZ 0.00000 0.02381 -0.00658 0.00000 0.00603 118 4XY 0.00000 -0.01932 0.03812 0.00000 0.02525 119 4XZ -0.01319 0.00000 0.00000 0.01753 0.00000 120 4YZ 0.01880 0.00000 0.00000 0.01243 0.00000 121 9 H 1S 0.00000 -0.16530 0.17179 0.00000 -0.01612 122 2S 0.00000 -0.01920 -0.05014 0.00000 0.07432 123 10 H 1S 0.00000 -0.09835 0.03880 0.00000 0.08186 124 2S 0.00000 0.31847 0.04040 0.00000 -0.17757 125 11 H 1S 0.00000 0.08563 -0.00180 0.00000 -0.07052 126 2S 0.00000 -0.21134 -0.04041 0.00000 0.15492 127 12 H 1S 0.00000 -0.01134 -0.06883 0.00000 -0.00075 128 2S 0.00000 0.22835 0.15303 0.00000 -0.12977 129 13 H 1S 0.00000 0.24090 -0.17273 0.00000 0.07862 130 2S 0.00000 -0.06524 -0.08886 0.00000 0.01719 131 14 O 1S 0.00000 0.01301 -0.03958 0.00000 -0.00375 132 2S 0.00000 0.03815 0.12147 0.00000 0.00530 133 2PX 0.00000 0.10734 0.20515 0.00000 -0.00017 134 2PY 0.00000 -0.26070 -0.19282 0.00000 -0.13617 135 2PZ -0.04995 0.00000 0.00000 -0.11416 0.00000 136 3S 0.00000 -1.19815 -0.07332 0.00000 0.05220 137 3PX 0.00000 -0.44372 0.27617 0.00000 -0.06672 138 3PY 0.00000 0.14597 -0.20857 0.00000 0.08472 139 3PZ 0.10322 0.00000 0.00000 -0.10025 0.00000 140 4XX 0.00000 -0.08749 -0.05105 0.00000 -0.03761 141 4YY 0.00000 0.00084 -0.03143 0.00000 0.00221 142 4ZZ 0.00000 0.04875 0.04928 0.00000 0.02675 143 4XY 0.00000 0.05674 0.11694 0.00000 0.01779 144 4XZ 0.01618 0.00000 0.00000 -0.02670 0.00000 145 4YZ -0.00432 0.00000 0.00000 0.02107 0.00000 146 15 H 1S 0.00000 0.04390 -0.09648 0.00000 -0.41003 147 2S 0.00000 0.31138 -0.12655 0.00000 -0.86575 148 16 H 1S -0.05230 -0.12082 0.01063 0.13673 -0.26251 149 2S -0.18321 -0.38569 0.10811 0.28289 0.14356 150 17 H 1S 0.05230 -0.12082 0.01063 -0.13673 -0.26251 151 2S 0.18321 -0.38569 0.10811 -0.28289 0.14356 71 72 73 74 75 V V V V V Eigenvalues -- 0.76870 0.81558 0.82278 0.83269 0.84496 1 1 C 1S 0.00000 0.00593 0.00253 0.00530 0.00187 2 2S 0.00000 0.02545 0.13804 0.00207 0.08520 3 2PX 0.00000 -0.02773 0.18988 -0.08580 -0.00018 4 2PY 0.00000 -0.14963 -0.23871 0.05360 -0.09519 5 2PZ -0.31307 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.28970 -0.67489 0.29190 0.11464 7 3PX 0.00000 -0.32891 -0.04774 -0.05953 -0.24594 8 3PY 0.00000 0.34891 0.41035 -0.25208 0.16946 9 3PZ 0.88748 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.03423 0.00092 -0.00089 -0.01083 11 4YY 0.00000 0.04451 0.05118 0.01120 0.02658 12 4ZZ 0.00000 -0.00260 -0.01937 -0.00622 -0.00328 13 4XY 0.00000 0.05704 0.00016 0.00171 0.02196 14 4XZ 0.03630 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00561 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.02671 -0.01284 -0.00248 0.01322 17 2S 0.00000 0.18946 0.15590 -0.23640 0.03600 18 2PX 0.00000 -0.05769 -0.06556 0.11658 -0.02323 19 2PY 0.00000 0.21657 -0.12518 0.10359 0.17196 20 2PZ 0.18568 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.58794 -2.59956 0.98665 1.14974 22 3PX 0.00000 -0.79936 1.15120 -0.85297 -0.69994 23 3PY 0.00000 -0.59532 1.26204 -0.47244 -0.73280 24 3PZ -0.95507 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.09360 -0.01164 -0.00375 0.04716 26 4YY 0.00000 0.06534 -0.09294 -0.00570 0.05184 27 4ZZ 0.00000 -0.03931 0.04812 -0.00620 -0.02945 28 4XY 0.00000 -0.12775 0.01646 -0.01167 -0.05935 29 4XZ -0.02235 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00350 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00581 -0.01322 -0.00354 0.00657 32 2S 0.00000 0.31367 -0.13851 0.08600 0.17422 33 2PX 0.00000 -0.13954 -0.03449 -0.03781 -0.13563 34 2PY 0.00000 0.07832 -0.41238 0.08612 0.19725 35 2PZ -0.86876 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -1.63065 -1.14281 -1.06916 -0.20763 37 3PX 0.00000 1.02014 0.11891 0.45660 0.66706 38 3PY 0.00000 -0.24061 4.25637 -0.57537 -1.60742 39 3PZ 2.03002 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.01119 -0.03935 0.01508 0.04115 41 4YY 0.00000 -0.00664 -0.07341 -0.02599 -0.00535 42 4ZZ 0.00000 0.01131 0.03456 0.00707 -0.00693 43 4XY 0.00000 -0.04858 -0.00836 0.00969 0.03465 44 4XZ 0.00167 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.02672 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.02522 -0.01432 0.02115 0.01601 47 2S 0.00000 0.25153 -0.10498 -0.06707 0.18869 48 2PX 0.00000 -0.48651 -0.32777 0.15345 0.22017 49 2PY 0.00000 0.40703 0.30789 -0.10446 -0.22720 50 2PZ 0.27909 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 1.01606 2.01121 1.32802 -1.22558 52 3PX 0.00000 1.85910 1.71056 0.09265 -1.11070 53 3PY 0.00000 -1.31797 -2.15830 -0.08116 1.85063 54 3PZ -1.06169 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.02463 0.00756 0.01597 0.04706 56 4YY 0.00000 0.03036 0.00219 0.06045 -0.04440 57 4ZZ 0.00000 0.02242 0.01069 -0.04873 -0.00153 58 4XY 0.00000 0.07658 0.03716 -0.06044 0.01578 59 4XZ 0.01494 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.02436 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00959 -0.00344 0.01372 -0.03537 62 2S 0.00000 -0.04695 0.07580 -0.03328 0.09129 63 2PX 0.00000 0.32441 0.10305 0.42971 -0.64507 64 2PY 0.00000 0.02025 0.13959 0.09703 -0.26516 65 2PZ -0.14600 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.83381 -1.90736 -1.65533 1.33043 67 3PX 0.00000 -1.66629 -1.08815 -2.43720 2.54871 68 3PY 0.00000 -0.54941 -1.02194 -0.43849 1.08613 69 3PZ 0.62961 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.01644 -0.00906 -0.04363 -0.07615 71 4YY 0.00000 -0.03778 -0.03251 -0.01656 0.07753 72 4ZZ 0.00000 0.00780 0.01975 0.00429 0.03703 73 4XY 0.00000 -0.02077 -0.02361 0.06189 -0.03274 74 4XZ 0.02304 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00462 0.01653 -0.03619 0.00212 77 2S 0.00000 -0.14097 0.00577 0.01764 -0.09172 78 2PX 0.00000 -0.01906 -0.00146 -0.16850 0.02784 79 2PY 0.00000 -0.06767 0.00019 -0.83889 0.11397 80 2PZ 0.25053 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.90720 1.22044 2.21578 -0.31503 82 3PX 0.00000 0.23173 0.32771 0.77325 0.21344 83 3PY 0.00000 0.56028 1.02554 3.85808 -0.79699 84 3PZ -0.69108 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.01695 -0.00371 0.07924 0.00650 86 4YY 0.00000 0.03323 0.08952 -0.03866 -0.03634 87 4ZZ 0.00000 -0.01422 -0.03860 0.01901 0.00207 88 4XY 0.00000 -0.02614 0.05092 -0.02477 0.05610 89 4XZ 0.00502 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.01985 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 -0.00401 0.01316 0.01594 0.03193 92 2S 0.00000 -0.07450 0.11151 -0.00847 -0.19295 93 2PX 0.00000 0.02749 -0.28875 -0.38226 -0.37183 94 2PY 0.00000 0.00738 0.36847 0.32265 0.31239 95 2PZ -0.16497 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 -0.13846 -2.61239 -1.84440 0.24184 97 3PX 0.00000 0.04279 1.60294 2.23221 1.06188 98 3PY 0.00000 0.14344 -2.31426 -1.65003 -0.82365 99 3PZ 0.67303 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.02089 0.02770 -0.07350 0.03465 101 4YY 0.00000 0.01273 -0.07497 0.01172 -0.00959 102 4ZZ 0.00000 0.00076 0.00955 0.00468 -0.04703 103 4XY 0.00000 -0.02620 -0.02796 -0.02141 -0.09043 104 4XZ -0.02178 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00620 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.01687 -0.02548 0.00606 -0.01019 107 2S 0.00000 0.00596 0.01744 0.08597 0.00173 108 2PX 0.00000 -0.22687 0.68451 0.10146 0.09511 109 2PY 0.00000 0.00954 0.34115 0.03134 0.05984 110 2PZ 0.30408 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 -0.32257 3.11656 0.55607 -0.56589 112 3PX 0.00000 0.70661 -3.83673 -0.75295 -0.18184 113 3PY 0.00000 -0.05580 -1.68949 -0.48233 -0.49185 114 3PZ -1.11939 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.05436 -0.01274 0.02814 -0.01005 116 4YY 0.00000 -0.03225 0.07794 0.03497 0.00425 117 4ZZ 0.00000 -0.02393 0.00844 -0.02079 0.00397 118 4XY 0.00000 0.03099 -0.03373 0.05443 0.04662 119 4XZ -0.02785 0.00000 0.00000 0.00000 0.00000 120 4YZ -0.00920 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.21954 -0.28726 0.07303 -0.06940 122 2S 0.00000 -0.60588 2.27126 0.22887 0.29827 123 10 H 1S 0.00000 0.00413 0.17465 0.18667 0.40218 124 2S 0.00000 0.00815 -1.29091 -1.43890 -1.34833 125 11 H 1S 0.00000 0.03962 0.20210 -0.41314 0.02783 126 2S 0.00000 0.11179 0.05620 2.34282 -0.38212 127 12 H 1S 0.00000 0.07073 0.00373 0.14828 -0.45745 128 2S 0.00000 -0.89446 -0.41418 -1.27297 1.91483 129 13 H 1S 0.00000 -0.33252 -0.17422 0.25900 0.13864 130 2S 0.00000 1.45308 1.45649 -0.51067 -1.09660 131 14 O 1S 0.00000 0.01244 -0.00647 0.00566 0.00945 132 2S 0.00000 -0.23053 0.06450 0.05780 -0.16043 133 2PX 0.00000 0.40093 -0.08467 0.01346 0.19809 134 2PY 0.00000 -0.24427 0.08386 -0.02936 -0.12086 135 2PZ 0.13447 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 -0.06365 0.40188 -0.48831 -0.09584 137 3PX 0.00000 -0.66037 0.16874 -0.01743 -0.36805 138 3PY 0.00000 0.63823 -0.37436 0.20751 0.41532 139 3PZ 0.04525 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 -0.09772 0.03537 0.00050 -0.06622 141 4YY 0.00000 -0.14340 0.05643 -0.00280 -0.08168 142 4ZZ 0.00000 -0.07285 0.00333 0.04887 -0.04257 143 4XY 0.00000 0.02149 -0.02434 0.00463 0.01351 144 4XZ 0.00567 0.00000 0.00000 0.00000 0.00000 145 4YZ -0.01707 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.18212 0.16736 0.10722 0.12357 147 2S 0.00000 -0.38731 -0.39533 0.07979 -0.16704 148 16 H 1S 0.06814 -0.01401 -0.10378 0.02433 -0.01922 149 2S -0.46642 0.24476 0.22818 -0.03627 0.15435 150 17 H 1S -0.06814 -0.01401 -0.10378 0.02433 -0.01922 151 2S 0.46642 0.24476 0.22818 -0.03627 0.15435 76 77 78 79 80 V V V V V Eigenvalues -- 0.85926 0.87482 0.89934 0.90648 0.92958 1 1 C 1S -0.00453 0.00000 0.01057 0.01084 -0.02059 2 2S -0.17477 0.00000 -0.16947 -0.43767 -0.09343 3 2PX -0.08922 0.00000 -0.24003 0.00932 0.20765 4 2PY 0.35472 0.00000 0.21329 -0.38914 -0.13248 5 2PZ 0.00000 0.73527 0.00000 0.00000 0.00000 6 3S -0.34441 0.00000 0.42011 0.38088 -0.07409 7 3PX 0.57498 0.00000 0.34725 0.47222 -0.05019 8 3PY -0.41729 0.00000 -0.53719 0.26626 0.37705 9 3PZ 0.00000 -1.12966 0.00000 0.00000 0.00000 10 4XX 0.00121 0.00000 -0.03148 -0.08535 -0.00090 11 4YY -0.09371 0.00000 -0.01997 0.13219 0.01046 12 4ZZ 0.05240 0.00000 0.02696 -0.12274 -0.04533 13 4XY -0.03292 0.00000 -0.01668 -0.04813 -0.01778 14 4XZ 0.00000 -0.17639 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.09495 0.00000 0.00000 0.00000 16 2 C 1S -0.00679 0.00000 -0.02181 -0.01664 0.00064 17 2S 0.14614 0.00000 -0.60004 -0.45877 0.12298 18 2PX -0.16600 0.00000 0.10790 -0.05136 -0.12400 19 2PY -0.21038 0.00000 0.08078 -0.04149 -0.12976 20 2PZ 0.00000 0.03458 0.00000 0.00000 0.00000 21 3S -1.40932 0.00000 2.05859 0.69620 -0.47878 22 3PX 1.56848 0.00000 -0.70001 0.43768 0.78446 23 3PY 0.91705 0.00000 -0.61187 0.84895 0.23341 24 3PZ 0.00000 0.00292 0.00000 0.00000 0.00000 25 4XX -0.04025 0.00000 -0.05313 -0.08704 -0.04074 26 4YY -0.00830 0.00000 -0.04803 -0.03723 0.06704 27 4ZZ 0.01647 0.00000 0.01903 0.02628 -0.01847 28 4XY 0.03763 0.00000 -0.01400 0.00046 0.06407 29 4XZ 0.00000 0.06799 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.03030 0.00000 0.00000 0.00000 31 3 C 1S -0.00390 0.00000 -0.00417 0.00102 0.01081 32 2S -0.17708 0.00000 -0.07337 0.12172 0.66544 33 2PX 0.16546 0.00000 0.09553 0.14461 -0.00405 34 2PY -0.26542 0.00000 0.08594 0.10786 -0.08328 35 2PZ 0.00000 -0.08430 0.00000 0.00000 0.00000 36 3S 0.01161 0.00000 0.64707 0.79358 -2.74242 37 3PX -1.53718 0.00000 -0.62992 -0.72525 0.07902 38 3PY 1.91719 0.00000 -1.34256 0.33887 0.42083 39 3PZ 0.00000 0.30207 0.00000 0.00000 0.00000 40 4XX -0.05389 0.00000 0.05193 0.01824 -0.02013 41 4YY 0.02877 0.00000 -0.07116 0.04060 0.12649 42 4ZZ 0.00548 0.00000 0.00115 -0.02172 -0.01502 43 4XY 0.00766 0.00000 -0.01524 -0.02413 0.01674 44 4XZ 0.00000 0.01142 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.01534 0.00000 0.00000 0.00000 46 4 C 1S -0.01574 0.00000 -0.00647 -0.01030 0.00159 47 2S 0.12359 0.00000 0.00869 0.08383 0.32822 48 2PX -0.35875 0.00000 0.21967 -0.02082 -0.27131 49 2PY 0.22907 0.00000 0.12176 0.16740 -0.32853 50 2PZ 0.00000 -0.02199 0.00000 0.00000 0.00000 51 3S -0.60788 0.00000 0.29014 -0.08814 -1.68385 52 3PX 0.72439 0.00000 -1.14360 -0.43610 1.81920 53 3PY -1.16390 0.00000 -1.09722 -1.02737 1.92705 54 3PZ 0.00000 -0.07086 0.00000 0.00000 0.00000 55 4XX -0.04257 0.00000 -0.04203 -0.02914 0.08179 56 4YY -0.00195 0.00000 0.04468 0.01384 -0.03529 57 4ZZ 0.04505 0.00000 -0.00548 0.02091 -0.00806 58 4XY 0.05725 0.00000 0.01496 0.03528 -0.05159 59 4XZ 0.00000 -0.00027 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00102 0.00000 0.00000 0.00000 61 5 C 1S -0.01548 0.00000 0.00998 -0.00243 -0.00489 62 2S 0.31020 0.00000 -0.17752 0.08382 -0.39612 63 2PX -0.24755 0.00000 0.23501 -0.31623 0.30830 64 2PY 0.06114 0.00000 0.25611 0.04318 -0.38044 65 2PZ 0.00000 -0.01242 0.00000 0.00000 0.00000 66 3S -0.91201 0.00000 0.13597 -0.13253 1.33977 67 3PX 0.33404 0.00000 -0.09064 0.99278 -1.26044 68 3PY -0.50165 0.00000 -1.54259 -1.08043 2.74809 69 3PZ 0.00000 0.08614 0.00000 0.00000 0.00000 70 4XX -0.06410 0.00000 0.07194 -0.02397 -0.06425 71 4YY 0.05589 0.00000 -0.06904 0.01315 0.01573 72 4ZZ 0.03817 0.00000 -0.03222 0.02294 -0.00917 73 4XY -0.06371 0.00000 0.02128 -0.04016 0.05310 74 4XZ 0.00000 -0.00308 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00092 0.00000 0.00000 0.00000 76 6 C 1S -0.00821 0.00000 0.01031 -0.00579 -0.01058 77 2S 0.16996 0.00000 -0.46946 -0.03154 -0.76755 78 2PX -0.15716 0.00000 -0.02582 -0.28610 0.19537 79 2PY -0.20587 0.00000 0.49718 -0.11105 0.11491 80 2PZ 0.00000 0.03864 0.00000 0.00000 0.00000 81 3S 0.38703 0.00000 0.68916 -0.16573 3.09850 82 3PX 1.05613 0.00000 0.70418 1.64126 -1.25176 83 3PY 0.77058 0.00000 -1.04679 -0.20235 0.11901 84 3PZ 0.00000 -0.16695 0.00000 0.00000 0.00000 85 4XX 0.05632 0.00000 -0.08982 0.02303 -0.02736 86 4YY -0.03325 0.00000 0.08022 -0.05522 -0.07415 87 4ZZ 0.01331 0.00000 -0.05386 0.02065 -0.00430 88 4XY 0.01481 0.00000 0.05851 0.01605 -0.03557 89 4XZ 0.00000 0.00736 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00202 0.00000 0.00000 0.00000 91 7 C 1S 0.01092 0.00000 0.00944 -0.00317 -0.00782 92 2S -0.21250 0.00000 -0.39012 0.03651 -0.55912 93 2PX -0.36877 0.00000 -0.34378 -0.06000 -0.27601 94 2PY 0.11142 0.00000 0.20599 -0.30695 -0.00572 95 2PZ 0.00000 -0.10064 0.00000 0.00000 0.00000 96 3S -0.04895 0.00000 0.72775 -0.13471 2.09635 97 3PX 1.68037 0.00000 0.74608 0.65108 0.91091 98 3PY -0.09339 0.00000 -0.08095 1.63621 0.37013 99 3PZ 0.00000 0.33601 0.00000 0.00000 0.00000 100 4XX -0.02870 0.00000 -0.00512 -0.03659 -0.06379 101 4YY 0.00139 0.00000 -0.00255 0.04569 -0.01340 102 4ZZ -0.01753 0.00000 -0.04629 0.00232 -0.00591 103 4XY -0.04080 0.00000 -0.10328 -0.02136 0.02371 104 4XZ 0.00000 -0.00043 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.01263 0.00000 0.00000 0.00000 106 8 C 1S 0.01490 0.00000 0.00128 0.01762 0.00178 107 2S -0.43951 0.00000 0.04722 0.40254 0.04469 108 2PX -0.23890 0.00000 -0.24193 -0.15492 0.04983 109 2PY -0.21513 0.00000 -0.02350 -0.06855 -0.31615 110 2PZ 0.00000 0.24385 0.00000 0.00000 0.00000 111 3S 2.12519 0.00000 -0.44183 -1.30306 -0.15438 112 3PX -0.36611 0.00000 0.74964 0.48329 -0.56191 113 3PY 1.16349 0.00000 0.12182 0.94946 1.46896 114 3PZ 0.00000 -0.53705 0.00000 0.00000 0.00000 115 4XX 0.07172 0.00000 0.02873 0.11290 0.04862 116 4YY -0.05053 0.00000 -0.00790 -0.02626 -0.03244 117 4ZZ -0.04836 0.00000 -0.01727 -0.02547 -0.01344 118 4XY 0.02003 0.00000 0.02576 0.00240 -0.02128 119 4XZ 0.00000 -0.01111 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.01418 0.00000 0.00000 0.00000 121 9 H 1S 0.25074 0.00000 0.16844 0.23375 0.02545 122 2S -0.75882 0.00000 -0.58640 -0.55340 -0.02823 123 10 H 1S 0.14261 0.00000 0.30934 -0.04565 0.06075 124 2S -0.94222 0.00000 -0.98938 0.36590 -0.57143 125 11 H 1S -0.16018 0.00000 0.38734 -0.08370 0.03505 126 2S 0.71636 0.00000 -1.22066 0.26508 -0.51370 127 12 H 1S -0.21467 0.00000 0.25510 -0.10527 0.08174 128 2S 0.63720 0.00000 -0.73405 0.58638 -0.47511 129 13 H 1S -0.29541 0.00000 0.00785 -0.09918 0.06045 130 2S 1.24445 0.00000 -0.04619 0.45476 0.10924 131 14 O 1S -0.01237 0.00000 0.00671 0.00775 -0.00528 132 2S 0.01008 0.00000 0.20504 0.17178 -0.10228 133 2PX -0.09372 0.00000 -0.06233 -0.16305 -0.05231 134 2PY 0.08182 0.00000 -0.00855 0.13727 0.23873 135 2PZ 0.00000 0.26466 0.00000 0.00000 0.00000 136 3S 0.64451 0.00000 -0.81375 -0.57906 0.54371 137 3PX 0.19021 0.00000 0.09624 0.05726 0.11080 138 3PY -0.42666 0.00000 0.18057 -0.29997 -0.49868 139 3PZ 0.00000 -0.25212 0.00000 0.00000 0.00000 140 4XX 0.02302 0.00000 0.03382 0.07790 0.02827 141 4YY 0.04779 0.00000 0.03766 0.03203 -0.01050 142 4ZZ -0.03917 0.00000 0.12761 0.10505 -0.06181 143 4XY -0.00994 0.00000 -0.00288 -0.00569 0.01545 144 4XZ 0.00000 -0.01810 0.00000 0.00000 0.00000 145 4YZ 0.00000 -0.00525 0.00000 0.00000 0.00000 146 15 H 1S -0.40912 0.00000 0.06232 0.73549 -0.07173 147 2S 0.60827 0.00000 0.30488 -1.08397 -0.28046 148 16 H 1S 0.15734 -0.67823 0.16610 -0.16229 -0.21630 149 2S -0.43366 1.35057 -0.37674 0.03446 0.17246 150 17 H 1S 0.15734 0.67823 0.16610 -0.16229 -0.21630 151 2S -0.43366 -1.35057 -0.37674 0.03446 0.17246 81 82 83 84 85 V V V V V Eigenvalues -- 0.94154 0.96498 0.98414 1.01460 1.03095 1 1 C 1S -0.01835 0.01826 -0.01056 0.00000 0.00084 2 2S 0.27541 -1.07266 0.31964 0.00000 -0.45463 3 2PX 0.17932 -0.34290 -0.05021 0.00000 -0.08176 4 2PY 0.10823 -0.15478 0.39359 0.00000 -0.25383 5 2PZ 0.00000 0.00000 0.00000 0.17260 0.00000 6 3S -0.61238 2.35416 -0.85513 0.00000 1.63358 7 3PX -0.26708 0.62901 0.17040 0.00000 -0.30150 8 3PY 0.04474 0.54196 -0.55057 0.00000 0.96191 9 3PZ 0.00000 0.00000 0.00000 0.00278 0.00000 10 4XX 0.03175 -0.11223 -0.02066 0.00000 -0.02570 11 4YY -0.00993 -0.07501 -0.06462 0.00000 -0.07850 12 4ZZ 0.00664 0.04452 0.11476 0.00000 0.06144 13 4XY 0.02618 -0.03900 0.01795 0.00000 0.02762 14 4XZ 0.00000 0.00000 0.00000 -0.02345 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.08889 0.00000 16 2 C 1S 0.01334 -0.00833 -0.02373 0.00000 0.00435 17 2S 0.21574 0.03173 -0.84187 0.00000 0.09848 18 2PX -0.08977 -0.17531 -0.02761 0.00000 0.19545 19 2PY 0.00070 -0.08924 0.26317 0.00000 0.08875 20 2PZ 0.00000 0.00000 0.00000 0.23312 0.00000 21 3S -0.26948 -0.51478 2.20846 0.00000 -0.41858 22 3PX 0.27008 0.22136 -0.23094 0.00000 -0.15946 23 3PY -0.20573 0.46086 -0.83323 0.00000 -1.08120 24 3PZ 0.00000 0.00000 0.00000 -0.96652 0.00000 25 4XX 0.04674 -0.05448 -0.09787 0.00000 0.03021 26 4YY 0.02950 0.00920 -0.06312 0.00000 -0.00798 27 4ZZ -0.02744 0.02103 0.03821 0.00000 0.00041 28 4XY -0.00259 0.01097 0.00452 0.00000 -0.05654 29 4XZ 0.00000 0.00000 0.00000 0.03890 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00577 0.00000 31 3 C 1S 0.00168 0.00198 0.01624 0.00000 0.00129 32 2S 0.14030 -0.08172 0.13283 0.00000 -0.12691 33 2PX -0.08700 -0.46903 -0.13686 0.00000 0.33045 34 2PY -0.01305 -0.02439 0.10880 0.00000 -0.16334 35 2PZ 0.00000 0.00000 0.00000 -0.14228 0.00000 36 3S -0.81629 -0.49995 -0.50718 0.00000 -1.38537 37 3PX -0.31143 2.86132 0.93501 0.00000 -3.16987 38 3PY 0.00534 0.28681 -0.84580 0.00000 0.80680 39 3PZ 0.00000 0.00000 0.00000 0.59974 0.00000 40 4XX -0.01742 -0.03147 0.07804 0.00000 0.01725 41 4YY 0.03067 0.01440 -0.05235 0.00000 -0.06889 42 4ZZ 0.00041 0.00957 -0.01697 0.00000 0.01775 43 4XY -0.00175 0.00016 -0.03622 0.00000 0.08381 44 4XZ 0.00000 0.00000 0.00000 -0.03413 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.05465 0.00000 46 4 C 1S -0.00432 0.00046 0.01016 0.00000 0.01687 47 2S -0.55584 -0.13375 0.65848 0.00000 0.41093 48 2PX 0.03310 -0.17697 -0.18693 0.00000 0.22669 49 2PY -0.11096 -0.16295 0.13310 0.00000 0.06816 50 2PZ 0.00000 0.00000 0.00000 0.07286 0.00000 51 3S 1.67921 1.06270 -1.28431 0.00000 -1.00512 52 3PX -0.46267 1.82433 0.66382 0.00000 -1.85767 53 3PY -0.00561 1.59501 0.01641 0.00000 -1.45256 54 3PZ 0.00000 0.00000 0.00000 -0.31915 0.00000 55 4XX -0.04180 0.06341 0.07515 0.00000 -0.00140 56 4YY -0.04861 -0.06141 0.03690 0.00000 0.09035 57 4ZZ 0.00666 -0.00479 -0.00204 0.00000 -0.02768 58 4XY 0.02133 0.00702 0.02142 0.00000 -0.00957 59 4XZ 0.00000 0.00000 0.00000 0.05603 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01259 0.00000 61 5 C 1S -0.01523 -0.01596 0.00349 0.00000 0.01518 62 2S -0.79235 -0.56588 -0.02170 0.00000 0.54191 63 2PX -0.01525 0.09186 -0.14854 0.00000 0.09914 64 2PY 0.37200 -0.05471 -0.22707 0.00000 0.08107 65 2PZ 0.00000 0.00000 0.00000 -0.02101 0.00000 66 3S 3.19361 2.12270 -0.28088 0.00000 -1.21032 67 3PX 0.72890 -0.53395 -0.13798 0.00000 -0.01555 68 3PY -2.34386 0.98509 0.86275 0.00000 -1.53550 69 3PZ 0.00000 0.00000 0.00000 0.14126 0.00000 70 4XX -0.06877 -0.07912 -0.03823 0.00000 0.03733 71 4YY -0.03972 -0.01134 0.01612 0.00000 0.05065 72 4ZZ 0.00199 0.00791 0.01556 0.00000 -0.01569 73 4XY -0.06861 -0.02539 0.01516 0.00000 0.00802 74 4XZ 0.00000 0.00000 0.00000 0.01848 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.01297 0.00000 76 6 C 1S -0.00245 -0.00116 -0.00777 0.00000 -0.01754 77 2S -0.14243 -0.00727 -0.43374 0.00000 -0.52886 78 2PX -0.57759 -0.05636 -0.02655 0.00000 -0.06037 79 2PY 0.16638 0.05799 -0.13359 0.00000 0.04642 80 2PZ 0.00000 0.00000 0.00000 0.02793 0.00000 81 3S 0.67064 0.45553 1.41348 0.00000 2.64928 82 3PX 3.98649 0.05248 -0.10027 0.00000 2.15310 83 3PY -0.90225 -0.02827 0.41931 0.00000 -0.41415 84 3PZ 0.00000 0.00000 0.00000 -0.10980 0.00000 85 4XX 0.03373 0.01663 -0.00365 0.00000 0.01033 86 4YY -0.05352 -0.01533 -0.05008 0.00000 -0.08346 87 4ZZ -0.00004 -0.00111 0.00331 0.00000 0.00925 88 4XY 0.08633 0.01344 -0.00746 0.00000 -0.03616 89 4XZ 0.00000 0.00000 0.00000 -0.00262 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.02030 0.00000 91 7 C 1S 0.01044 0.01454 0.01332 0.00000 -0.00462 92 2S 0.57500 0.53037 0.30494 0.00000 -0.25160 93 2PX -0.34354 0.03314 0.10497 0.00000 -0.07889 94 2PY -0.34203 0.01613 -0.22291 0.00000 -0.37550 95 2PZ 0.00000 0.00000 0.00000 0.01185 0.00000 96 3S -2.15274 -1.99930 -1.56255 0.00000 0.59776 97 3PX 2.38428 -0.18988 -0.11228 0.00000 2.48684 98 3PY 2.45822 -0.55737 0.02151 0.00000 2.99074 99 3PZ 0.00000 0.00000 0.00000 0.05128 0.00000 100 4XX -0.01156 0.04281 -0.00364 0.00000 -0.08644 101 4YY 0.09426 0.03542 0.03139 0.00000 0.01560 102 4ZZ -0.00534 -0.00628 0.01087 0.00000 0.03660 103 4XY -0.04867 -0.01801 -0.00949 0.00000 0.03735 104 4XZ 0.00000 0.00000 0.00000 -0.01643 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00672 0.00000 106 8 C 1S 0.00571 -0.00629 0.00715 0.00000 -0.00261 107 2S 0.50548 0.01440 0.69127 0.00000 0.16928 108 2PX 0.08101 0.04455 0.17028 0.00000 0.51719 109 2PY -0.13112 0.09297 0.20106 0.00000 -0.35900 110 2PZ 0.00000 0.00000 0.00000 -0.01135 0.00000 111 3S -1.96166 -0.60608 -1.71152 0.00000 -1.09945 112 3PX -0.60604 -0.22532 -0.12768 0.00000 -2.83623 113 3PY 1.43205 -1.59120 -1.30255 0.00000 3.51538 114 3PZ 0.00000 0.00000 0.00000 -0.16704 0.00000 115 4XX 0.07584 -0.05009 0.03131 0.00000 0.00156 116 4YY 0.00341 0.02728 0.07834 0.00000 -0.02914 117 4ZZ -0.01085 0.01808 -0.00054 0.00000 0.05348 118 4XY 0.01173 0.04824 0.00861 0.00000 -0.04304 119 4XZ 0.00000 0.00000 0.00000 -0.04030 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00254 0.00000 121 9 H 1S -0.01355 -0.15882 -0.12062 0.00000 -0.00799 122 2S 0.25884 0.77160 0.75371 0.00000 1.52761 123 10 H 1S 0.04014 0.04654 -0.05762 0.00000 0.00231 124 2S 0.14812 0.13940 0.38692 0.00000 0.15468 125 11 H 1S -0.00600 -0.02455 -0.03428 0.00000 -0.16251 126 2S -0.11352 -0.04536 0.04764 0.00000 -0.21914 127 12 H 1S -0.01193 -0.08765 -0.09607 0.00000 -0.07167 128 2S -0.42233 -0.31889 0.26970 0.00000 -0.00956 129 13 H 1S 0.03736 0.09538 -0.07159 0.00000 -0.12918 130 2S -0.43866 -0.04943 0.67031 0.00000 -0.07408 131 14 O 1S -0.00476 -0.00155 0.00705 0.00000 -0.00673 132 2S -0.07988 -0.06531 0.24198 0.00000 -0.14140 133 2PX 0.01868 0.03655 0.12150 0.00000 0.05118 134 2PY -0.12108 0.09511 0.20823 0.00000 -0.12021 135 2PZ 0.00000 0.00000 0.00000 -0.87898 0.00000 136 3S 0.36713 0.19638 -0.67881 0.00000 0.57651 137 3PX -0.05415 -0.08467 -0.11597 0.00000 0.13074 138 3PY 0.14029 -0.26151 -0.12662 0.00000 0.29494 139 3PZ 0.00000 0.00000 0.00000 1.29438 0.00000 140 4XX -0.02983 0.03068 0.08169 0.00000 -0.06867 141 4YY -0.01157 -0.02733 0.03078 0.00000 -0.02812 142 4ZZ -0.06482 -0.03765 0.13150 0.00000 -0.05226 143 4XY -0.00180 -0.00588 -0.01308 0.00000 0.01862 144 4XZ 0.00000 0.00000 0.00000 -0.03672 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.02477 0.00000 146 15 H 1S -0.29800 0.11322 -0.39457 0.00000 -0.08163 147 2S 0.30772 -0.87246 1.02229 0.00000 -0.71289 148 16 H 1S -0.17169 0.45284 0.02850 -0.19210 0.26139 149 2S 0.27882 -1.00575 -0.14144 0.30991 -0.36462 150 17 H 1S -0.17169 0.45284 0.02850 0.19210 0.26139 151 2S 0.27882 -1.00575 -0.14144 -0.30991 -0.36462 86 87 88 89 90 V V V V V Eigenvalues -- 1.05675 1.08568 1.12723 1.15891 1.17999 1 1 C 1S 0.00165 0.02944 -0.00332 -0.00957 -0.00432 2 2S -0.28437 0.59084 -0.18535 -0.06566 0.00743 3 2PX 0.03542 -0.04647 -0.11382 -0.02994 0.03446 4 2PY 0.16114 -0.09661 -0.12652 -0.19022 -0.01660 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.13103 -0.95449 1.79833 1.22010 -0.27703 7 3PX 0.43303 -0.22964 -0.63598 -0.58242 0.12472 8 3PY -0.07907 -0.15085 0.42668 0.46703 -0.15268 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.05694 0.10438 0.05144 0.01044 -0.00391 11 4YY 0.01544 0.05684 -0.02125 -0.05885 -0.00404 12 4ZZ -0.00624 -0.05155 -0.02564 0.04793 -0.00029 13 4XY -0.00071 -0.01569 0.06287 0.03488 -0.02602 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 0.00885 0.00584 0.00362 -0.00407 -0.00034 17 2S 0.01113 0.32084 0.11071 -0.04692 0.15817 18 2PX -0.25282 0.19716 0.29528 0.27157 -0.05372 19 2PY 0.01031 -0.06863 0.19637 -0.00083 -0.20489 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.47910 -0.74044 -1.36165 1.36328 0.26298 22 3PX 1.30655 -0.76259 -1.46826 -1.66951 0.14288 23 3PY 0.43995 0.34632 -1.29936 -1.30706 0.75500 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.03735 0.06217 0.10057 -0.02204 -0.03760 26 4YY -0.05809 -0.03847 -0.09379 0.05716 0.07355 27 4ZZ 0.00165 0.00857 -0.01228 0.00194 -0.00959 28 4XY -0.03138 0.05088 0.05528 0.02169 -0.01270 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 -0.02146 -0.03218 0.01193 0.01681 -0.01107 32 2S -0.50445 -0.77664 0.47653 0.10199 0.14612 33 2PX -0.14455 0.03468 -0.08924 -0.02953 -0.08848 34 2PY -0.00819 0.10000 -0.37340 0.34413 -0.03631 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 1.40325 2.21644 -1.20891 -2.28071 2.32320 37 3PX 0.45705 0.45659 0.34585 -0.63826 -0.01245 38 3PY 0.52116 -0.51215 0.78983 -1.81785 -1.06747 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.05939 -0.06268 0.07765 -0.03061 0.03902 41 4YY -0.01755 -0.06045 -0.00159 0.00944 0.02433 42 4ZZ 0.01628 0.03439 -0.03362 0.01884 -0.02221 43 4XY -0.06875 -0.00143 -0.03949 0.00326 -0.00427 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 -0.00709 0.02089 -0.00305 -0.00810 -0.01165 47 2S -0.51113 0.66164 0.04921 -0.38919 -0.57341 48 2PX -0.16935 -0.17908 -0.12912 -0.17871 0.11455 49 2PY -0.18729 0.14598 0.04225 0.45201 0.13971 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.02572 -2.96880 0.47243 0.33235 1.13615 52 3PX 0.81417 1.18858 0.19554 0.42367 -2.16049 53 3PY 0.76169 0.07514 -0.90758 -1.50225 0.03707 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.08380 0.01138 0.04764 0.00119 -0.04359 56 4YY -0.03724 0.04525 -0.03436 -0.02449 -0.04110 57 4ZZ 0.03570 0.02408 0.00466 0.01000 0.00865 58 4XY -0.01718 -0.06346 0.02520 -0.05024 0.03538 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 0.02121 -0.00377 0.00199 0.00989 0.01826 62 2S 0.56358 -0.03467 -0.24083 0.06346 0.70816 63 2PX -0.05961 0.08945 -0.30833 -0.21154 -0.04453 64 2PY -0.18078 -0.14214 -0.16013 0.04282 0.07766 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -2.30342 0.44159 -1.19649 -1.47485 -1.99448 67 3PX -0.20627 -0.77728 0.79369 0.32430 1.74905 68 3PY 2.10679 1.76701 0.02461 0.11568 -0.31394 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.05425 -0.04573 -0.00897 0.08166 0.12997 71 4YY 0.02018 0.02703 -0.06069 -0.08397 -0.01198 72 4ZZ 0.00722 0.01025 0.04241 0.00782 -0.02465 73 4XY 0.06031 0.01017 0.04352 -0.03113 0.05656 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 -0.02026 -0.02839 -0.00076 0.00935 -0.01451 77 2S -0.51326 -0.68092 -0.28610 0.37901 -0.68510 78 2PX 0.20351 -0.04384 -0.09298 0.02793 -0.01792 79 2PY 0.04017 0.19665 -0.30560 0.20806 -0.13605 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 2.33053 3.41262 -0.56627 0.05879 0.54083 82 3PX -2.08317 -0.10561 -0.45660 -0.74412 -0.20790 83 3PY 0.28837 -0.57056 1.20629 -0.48539 -0.79928 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00033 0.04175 -0.06571 0.06693 -0.04174 86 4YY -0.07351 -0.12841 0.00914 0.01190 -0.06996 87 4ZZ 0.00825 -0.00012 0.03334 -0.03891 0.02449 88 4XY -0.04540 -0.01138 0.04172 0.00110 -0.00926 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.01022 0.02626 0.00328 -0.01453 0.00952 92 2S -0.17446 0.90349 0.05641 -0.17834 0.49557 93 2PX -0.12026 -0.10598 -0.02435 -0.32350 -0.07207 94 2PY 0.05282 0.07485 -0.00713 0.20601 0.03616 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 1.16348 -2.32145 0.02301 3.34761 -0.69389 97 3PX 0.19398 0.34720 -0.70375 1.76138 -0.90537 98 3PY -0.64252 0.34356 -0.83300 -0.02421 0.57113 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.03751 0.05853 -0.03650 -0.02343 0.02737 101 4YY 0.00304 0.08089 0.04900 0.04586 0.07029 102 4ZZ 0.00227 -0.02140 -0.00291 -0.04417 -0.02905 103 4XY 0.04475 -0.04426 0.00581 0.12608 -0.04830 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.02180 0.00433 -0.00150 0.01476 0.00141 107 2S 0.90631 -0.28599 0.06749 0.45269 -0.18552 108 2PX -0.08846 -0.14187 -0.23749 -0.00571 -0.04458 109 2PY 0.19592 0.02172 -0.24149 -0.26661 0.01229 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -1.84668 -0.06600 1.14183 -1.83128 -0.42534 112 3PX -0.09134 0.99594 1.12237 -0.16771 1.69367 113 3PY -0.78262 -0.36220 0.14769 2.57413 -0.16567 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.09982 -0.04394 -0.04477 -0.02799 -0.06278 116 4YY 0.05303 -0.00332 0.06776 0.06571 0.00421 117 4ZZ -0.02078 0.00375 -0.02216 -0.00812 0.01001 118 4XY 0.03024 0.06581 -0.06928 0.02086 0.00061 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.14966 0.03352 -0.44140 -0.14851 -0.34263 122 2S 0.43374 -0.69234 -0.41032 0.23834 -0.63511 123 10 H 1S -0.20786 0.16145 0.01709 -0.53497 0.37390 124 2S -0.33752 0.28776 0.00467 -0.88903 0.44793 125 11 H 1S -0.16121 -0.35399 0.26284 -0.13246 -0.33329 126 2S -0.32155 -0.62579 0.50277 -0.23054 -0.43260 127 12 H 1S 0.26984 -0.04508 0.25475 0.13561 0.57858 128 2S 0.50323 -0.09200 0.45777 0.30138 0.80396 129 13 H 1S 0.07560 0.23903 -0.09757 0.24662 -0.36843 130 2S -0.00935 0.91653 0.55424 0.43782 -1.00959 131 14 O 1S -0.00709 0.00429 -0.00972 0.00480 0.00219 132 2S 0.04036 0.05380 -0.18718 0.01237 -0.02699 133 2PX -0.10077 -0.19381 -0.29199 0.11140 0.24549 134 2PY -0.38210 -0.06704 -0.22013 0.16102 0.25295 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.40541 -0.33057 0.50558 -0.47720 -0.17367 137 3PX 0.04600 0.35200 0.82190 -0.04003 -0.53523 138 3PY 0.34054 0.14113 0.51051 0.02056 -0.47107 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00148 -0.01772 -0.11765 -0.00517 0.03417 141 4YY 0.05375 0.05084 0.02190 -0.07161 -0.07642 142 4ZZ -0.06309 0.03351 -0.05506 0.09320 0.01554 143 4XY -0.02518 0.00108 0.01171 0.01290 0.00294 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00859 0.21235 -0.05230 -0.11016 -0.01030 147 2S -0.08019 0.12590 -0.45805 -0.24698 0.11989 148 16 H 1S 0.00724 0.02866 0.06541 0.05284 -0.03448 149 2S -0.21184 0.41001 -0.03327 -0.01890 0.00631 150 17 H 1S 0.00724 0.02866 0.06541 0.05284 -0.03448 151 2S -0.21184 0.41001 -0.03327 -0.01890 0.00631 91 92 93 94 95 V V V V V Eigenvalues -- 1.24527 1.27914 1.30921 1.32026 1.41647 1 1 C 1S 0.00000 0.03749 0.04088 0.00000 0.00000 2 2S 0.00000 0.48100 0.92923 0.00000 0.00000 3 2PX 0.00000 0.05395 -0.23752 0.00000 0.00000 4 2PY 0.00000 -0.11781 -0.17588 0.00000 0.00000 5 2PZ 0.00045 0.00000 0.00000 0.01932 -0.10541 6 3S 0.00000 -2.20307 -0.84405 0.00000 0.00000 7 3PX 0.00000 0.54226 -0.34986 0.00000 0.00000 8 3PY 0.00000 0.02805 0.28468 0.00000 0.00000 9 3PZ -0.04823 0.00000 0.00000 0.38006 0.10109 10 4XX 0.00000 0.07358 0.09534 0.00000 0.00000 11 4YY 0.00000 0.01416 0.04212 0.00000 0.00000 12 4ZZ 0.00000 -0.02129 -0.00593 0.00000 0.00000 13 4XY 0.00000 -0.09174 -0.00198 0.00000 0.00000 14 4XZ -0.01438 0.00000 0.00000 0.18316 -0.25009 15 4YZ -0.04711 0.00000 0.00000 0.20889 -0.34868 16 2 C 1S 0.00000 0.03218 -0.00661 0.00000 0.00000 17 2S 0.00000 0.40646 0.28671 0.00000 0.00000 18 2PX 0.00000 0.00987 -0.02831 0.00000 0.00000 19 2PY 0.00000 -0.15446 0.05804 0.00000 0.00000 20 2PZ 0.00383 0.00000 0.00000 0.06328 0.11823 21 3S 0.00000 -3.18131 -0.16064 0.00000 0.00000 22 3PX 0.00000 1.81492 -2.28840 0.00000 0.00000 23 3PY 0.00000 3.21198 0.08302 0.00000 0.00000 24 3PZ -0.00003 0.00000 0.00000 -0.34612 -0.28049 25 4XX 0.00000 0.01061 0.01851 0.00000 0.00000 26 4YY 0.00000 -0.00996 -0.00154 0.00000 0.00000 27 4ZZ 0.00000 -0.00101 0.00304 0.00000 0.00000 28 4XY 0.00000 -0.02619 0.04379 0.00000 0.00000 29 4XZ 0.07871 0.00000 0.00000 -0.19508 0.52107 30 4YZ 0.00175 0.00000 0.00000 -0.45394 -0.20599 31 3 C 1S 0.00000 -0.05286 0.00690 0.00000 0.00000 32 2S 0.00000 -1.09103 0.01713 0.00000 0.00000 33 2PX 0.00000 -0.05492 -0.69039 0.00000 0.00000 34 2PY 0.00000 -0.42035 0.06770 0.00000 0.00000 35 2PZ 0.00192 0.00000 0.00000 -0.01295 -0.01887 36 3S 0.00000 5.67678 -0.73837 0.00000 0.00000 37 3PX 0.00000 -1.34354 7.28908 0.00000 0.00000 38 3PY 0.00000 3.85747 -1.35105 0.00000 0.00000 39 3PZ -0.00421 0.00000 0.00000 0.11596 0.12994 40 4XX 0.00000 -0.04385 0.00032 0.00000 0.00000 41 4YY 0.00000 -0.06960 -0.00177 0.00000 0.00000 42 4ZZ 0.00000 0.04387 0.00377 0.00000 0.00000 43 4XY 0.00000 0.01353 0.03511 0.00000 0.00000 44 4XZ 0.34329 0.00000 0.00000 0.09564 0.18086 45 4YZ -0.08198 0.00000 0.00000 0.49035 0.09119 46 4 C 1S 0.00000 0.01426 -0.03742 0.00000 0.00000 47 2S 0.00000 0.37430 -0.41137 0.00000 0.00000 48 2PX 0.00000 0.19771 0.09085 0.00000 0.00000 49 2PY 0.00000 -0.11856 -0.00724 0.00000 0.00000 50 2PZ -0.00194 0.00000 0.00000 0.05860 0.01998 51 3S 0.00000 -1.08312 5.51014 0.00000 0.00000 52 3PX 0.00000 -1.65250 2.05685 0.00000 0.00000 53 3PY 0.00000 -1.52025 2.14555 0.00000 0.00000 54 3PZ 0.00712 0.00000 0.00000 -0.03945 0.05013 55 4XX 0.00000 0.02973 0.03576 0.00000 0.00000 56 4YY 0.00000 -0.00087 -0.07542 0.00000 0.00000 57 4ZZ 0.00000 0.00667 0.02062 0.00000 0.00000 58 4XY 0.00000 -0.05395 0.13548 0.00000 0.00000 59 4XZ -0.22350 0.00000 0.00000 -0.24102 -0.13311 60 4YZ -0.24871 0.00000 0.00000 0.04761 0.02876 61 5 C 1S 0.00000 -0.00441 0.00913 0.00000 0.00000 62 2S 0.00000 -0.22492 0.36230 0.00000 0.00000 63 2PX 0.00000 -0.18680 0.08911 0.00000 0.00000 64 2PY 0.00000 0.03248 0.06383 0.00000 0.00000 65 2PZ -0.00166 0.00000 0.00000 -0.00688 -0.01429 66 3S 0.00000 -1.24280 -0.50123 0.00000 0.00000 67 3PX 0.00000 0.49782 -0.74421 0.00000 0.00000 68 3PY 0.00000 -0.92866 0.25622 0.00000 0.00000 69 3PZ -0.00307 0.00000 0.00000 0.01190 -0.06414 70 4XX 0.00000 -0.03256 -0.00284 0.00000 0.00000 71 4YY 0.00000 -0.04385 0.00171 0.00000 0.00000 72 4ZZ 0.00000 0.05836 0.01642 0.00000 0.00000 73 4XY 0.00000 0.06029 -0.05106 0.00000 0.00000 74 4XZ -0.10180 0.00000 0.00000 -0.11235 0.07535 75 4YZ 0.31256 0.00000 0.00000 0.04013 -0.06371 76 6 C 1S 0.00000 -0.01561 -0.00290 0.00000 0.00000 77 2S 0.00000 -0.28253 -0.04069 0.00000 0.00000 78 2PX 0.00000 -0.00778 0.05780 0.00000 0.00000 79 2PY 0.00000 -0.19394 -0.02434 0.00000 0.00000 80 2PZ -0.00067 0.00000 0.00000 0.01031 0.00512 81 3S 0.00000 0.53154 0.37554 0.00000 0.00000 82 3PX 0.00000 0.63641 -0.39721 0.00000 0.00000 83 3PY 0.00000 1.96796 0.42142 0.00000 0.00000 84 3PZ -0.00015 0.00000 0.00000 0.04748 0.01169 85 4XX 0.00000 -0.06567 -0.02516 0.00000 0.00000 86 4YY 0.00000 -0.00329 0.01502 0.00000 0.00000 87 4ZZ 0.00000 0.06042 0.01109 0.00000 0.00000 88 4XY 0.00000 0.04030 -0.05796 0.00000 0.00000 89 4XZ 0.32304 0.00000 0.00000 0.00241 -0.16558 90 4YZ -0.06627 0.00000 0.00000 -0.11374 0.02670 91 7 C 1S 0.00000 0.00008 -0.00948 0.00000 0.00000 92 2S 0.00000 -0.03272 -0.40985 0.00000 0.00000 93 2PX 0.00000 -0.04443 0.04999 0.00000 0.00000 94 2PY 0.00000 -0.03156 -0.10963 0.00000 0.00000 95 2PZ 0.00179 0.00000 0.00000 0.00129 0.00301 96 3S 0.00000 -0.96420 0.52668 0.00000 0.00000 97 3PX 0.00000 1.05769 -0.24168 0.00000 0.00000 98 3PY 0.00000 -0.83856 0.05395 0.00000 0.00000 99 3PZ 0.00062 0.00000 0.00000 -0.01777 0.05603 100 4XX 0.00000 -0.08789 -0.06286 0.00000 0.00000 101 4YY 0.00000 0.00892 0.02747 0.00000 0.00000 102 4ZZ 0.00000 0.05981 0.01248 0.00000 0.00000 103 4XY 0.00000 0.02872 -0.01400 0.00000 0.00000 104 4XZ -0.22151 0.00000 0.00000 0.08651 0.11484 105 4YZ -0.24660 0.00000 0.00000 -0.04336 0.09552 106 8 C 1S 0.00000 0.00170 0.03868 0.00000 0.00000 107 2S 0.00000 0.33694 0.42030 0.00000 0.00000 108 2PX 0.00000 -0.26130 0.09482 0.00000 0.00000 109 2PY 0.00000 -0.17962 -0.16869 0.00000 0.00000 110 2PZ -0.00373 0.00000 0.00000 0.04275 -0.01087 111 3S 0.00000 1.13388 -5.31139 0.00000 0.00000 112 3PX 0.00000 -0.73629 0.57771 0.00000 0.00000 113 3PY 0.00000 0.03293 -2.19533 0.00000 0.00000 114 3PZ 0.00085 0.00000 0.00000 0.00847 -0.10586 115 4XX 0.00000 0.00491 0.05780 0.00000 0.00000 116 4YY 0.00000 0.02010 -0.02045 0.00000 0.00000 117 4ZZ 0.00000 0.01327 -0.00768 0.00000 0.00000 118 4XY 0.00000 0.01623 0.13936 0.00000 0.00000 119 4XZ -0.11444 0.00000 0.00000 0.25536 -0.06134 120 4YZ 0.32150 0.00000 0.00000 -0.01498 -0.05753 121 9 H 1S 0.00000 0.23260 0.39136 0.00000 0.00000 122 2S 0.00000 0.09850 0.47315 0.00000 0.00000 123 10 H 1S 0.00000 -0.24995 -0.05115 0.00000 0.00000 124 2S 0.00000 -0.37934 -0.04756 0.00000 0.00000 125 11 H 1S 0.00000 0.47534 0.05933 0.00000 0.00000 126 2S 0.00000 0.73309 0.10647 0.00000 0.00000 127 12 H 1S 0.00000 0.09226 -0.03109 0.00000 0.00000 128 2S 0.00000 0.18202 -0.07231 0.00000 0.00000 129 13 H 1S 0.00000 0.25767 -0.41218 0.00000 0.00000 130 2S 0.00000 -0.28418 -0.32496 0.00000 0.00000 131 14 O 1S 0.00000 0.00013 0.01460 0.00000 0.00000 132 2S 0.00000 0.05824 -0.07371 0.00000 0.00000 133 2PX 0.00000 0.36262 -0.30411 0.00000 0.00000 134 2PY 0.00000 0.19456 0.13579 0.00000 0.00000 135 2PZ -0.03040 0.00000 0.00000 -0.01821 0.05540 136 3S 0.00000 0.07488 -0.74492 0.00000 0.00000 137 3PX 0.00000 -0.80375 0.37535 0.00000 0.00000 138 3PY 0.00000 -0.73324 0.02870 0.00000 0.00000 139 3PZ 0.06407 0.00000 0.00000 0.17369 0.21587 140 4XX 0.00000 0.09764 -0.02876 0.00000 0.00000 141 4YY 0.00000 -0.01428 -0.03729 0.00000 0.00000 142 4ZZ 0.00000 -0.05405 0.07602 0.00000 0.00000 143 4XY 0.00000 0.01318 -0.02280 0.00000 0.00000 144 4XZ -0.00814 0.00000 0.00000 -0.16532 -0.23328 145 4YZ 0.02624 0.00000 0.00000 -0.03279 0.28398 146 15 H 1S 0.00000 0.13542 0.03938 0.00000 0.00000 147 2S 0.00000 0.11855 0.08655 0.00000 0.00000 148 16 H 1S 0.03305 0.12433 0.14942 -0.11860 0.07077 149 2S -0.01635 0.18298 0.42676 -0.11452 -0.08047 150 17 H 1S -0.03305 0.12433 0.14942 0.11860 -0.07077 151 2S 0.01635 0.18298 0.42676 0.11452 0.08047 96 97 98 99 100 V V V V V Eigenvalues -- 1.42470 1.42746 1.44972 1.45779 1.47847 1 1 C 1S 0.00000 0.04519 -0.09143 0.05155 0.00000 2 2S 0.00000 0.48793 -1.15270 0.58561 0.00000 3 2PX 0.00000 0.03089 0.00963 0.06746 0.00000 4 2PY 0.00000 -0.00286 0.14021 0.02892 0.00000 5 2PZ 0.02700 0.00000 0.00000 0.00000 -0.05376 6 3S 0.00000 -2.40963 4.40432 -3.23474 0.00000 7 3PX 0.00000 0.71130 -1.16846 1.05175 0.00000 8 3PY 0.00000 0.26571 -0.69061 0.25657 0.00000 9 3PZ -0.02856 0.00000 0.00000 0.00000 0.08888 10 4XX 0.00000 -0.01301 0.03803 -0.10235 0.00000 11 4YY 0.00000 0.00385 0.00685 -0.01288 0.00000 12 4ZZ 0.00000 0.05709 -0.16238 0.15285 0.00000 13 4XY 0.00000 -0.02055 0.03059 -0.00123 0.00000 14 4XZ 0.05106 0.00000 0.00000 0.00000 -0.11550 15 4YZ 0.05056 0.00000 0.00000 0.00000 -0.14766 16 2 C 1S 0.00000 -0.00370 0.02070 -0.04522 0.00000 17 2S 0.00000 -0.39081 0.35798 -0.39660 0.00000 18 2PX 0.00000 -0.04988 0.08330 -0.21496 0.00000 19 2PY 0.00000 0.15376 0.11183 -0.28457 0.00000 20 2PZ -0.04727 0.00000 0.00000 0.00000 0.04294 21 3S 0.00000 -0.67490 -2.71292 5.44663 0.00000 22 3PX 0.00000 2.01103 -1.81148 1.93010 0.00000 23 3PY 0.00000 1.12457 -1.30349 -0.69923 0.00000 24 3PZ 0.12812 0.00000 0.00000 0.00000 -0.10921 25 4XX 0.00000 0.00499 0.05456 -0.07198 0.00000 26 4YY 0.00000 -0.05244 0.03418 0.00001 0.00000 27 4ZZ 0.00000 0.03619 -0.11367 0.09719 0.00000 28 4XY 0.00000 -0.01918 0.07111 -0.05907 0.00000 29 4XZ -0.07197 0.00000 0.00000 0.00000 0.16068 30 4YZ -0.14978 0.00000 0.00000 0.00000 -0.04961 31 3 C 1S 0.00000 0.03110 -0.02894 0.00999 0.00000 32 2S 0.00000 0.55711 -0.57773 0.33788 0.00000 33 2PX 0.00000 -0.08475 -0.16634 0.15058 0.00000 34 2PY 0.00000 -0.39953 0.23738 0.39012 0.00000 35 2PZ 0.07804 0.00000 0.00000 0.00000 -0.01295 36 3S 0.00000 -2.96028 2.90601 -1.50795 0.00000 37 3PX 0.00000 -1.71144 1.30563 -3.54933 0.00000 38 3PY 0.00000 4.90443 -1.79328 -3.80561 0.00000 39 3PZ -0.14085 0.00000 0.00000 0.00000 0.06362 40 4XX 0.00000 0.02320 0.03375 -0.01113 0.00000 41 4YY 0.00000 -0.00537 0.01003 -0.02179 0.00000 42 4ZZ 0.00000 0.00625 -0.08222 0.05478 0.00000 43 4XY 0.00000 0.04533 -0.00072 0.03287 0.00000 44 4XZ 0.00232 0.00000 0.00000 0.00000 -0.40293 45 4YZ 0.09458 0.00000 0.00000 0.00000 0.10212 46 4 C 1S 0.00000 0.00912 0.02293 0.03632 0.00000 47 2S 0.00000 0.10238 0.65860 0.51148 0.00000 48 2PX 0.00000 0.15288 0.23869 -0.07062 0.00000 49 2PY 0.00000 0.08016 0.08139 -0.31910 0.00000 50 2PZ -0.03320 0.00000 0.00000 0.00000 -0.07624 51 3S 0.00000 -1.50483 -1.73043 -4.57164 0.00000 52 3PX 0.00000 -0.52297 -2.14902 -2.39407 0.00000 53 3PY 0.00000 -0.17833 1.26944 2.96530 0.00000 54 3PZ 0.00363 0.00000 0.00000 0.00000 -0.08827 55 4XX 0.00000 0.04736 0.06301 -0.08370 0.00000 56 4YY 0.00000 -0.07554 0.05223 0.06556 0.00000 57 4ZZ 0.00000 0.03973 -0.10903 0.02057 0.00000 58 4XY 0.00000 -0.00797 0.01339 0.05979 0.00000 59 4XZ 0.03785 0.00000 0.00000 0.00000 0.26364 60 4YZ -0.31709 0.00000 0.00000 0.00000 0.05151 61 5 C 1S 0.00000 -0.03459 -0.01203 -0.01200 0.00000 62 2S 0.00000 -0.75474 -0.23957 -0.26499 0.00000 63 2PX 0.00000 -0.20018 -0.12544 -0.08818 0.00000 64 2PY 0.00000 -0.19355 0.11728 0.17964 0.00000 65 2PZ -0.09484 0.00000 0.00000 0.00000 0.09603 66 3S 0.00000 2.70530 0.90496 2.04568 0.00000 67 3PX 0.00000 3.39425 1.43345 0.85697 0.00000 68 3PY 0.00000 1.13727 0.23085 0.81072 0.00000 69 3PZ -0.02618 0.00000 0.00000 0.00000 0.07128 70 4XX 0.00000 -0.00497 0.03417 -0.07071 0.00000 71 4YY 0.00000 -0.07996 0.01649 0.05902 0.00000 72 4ZZ 0.00000 0.06720 -0.06892 0.00983 0.00000 73 4XY 0.00000 0.01382 0.06930 0.07105 0.00000 74 4XZ 0.37087 0.00000 0.00000 0.00000 -0.31490 75 4YZ 0.27153 0.00000 0.00000 0.00000 0.12895 76 6 C 1S 0.00000 0.02260 -0.00567 -0.01616 0.00000 77 2S 0.00000 0.51502 -0.14452 -0.34947 0.00000 78 2PX 0.00000 0.20469 0.14544 0.12146 0.00000 79 2PY 0.00000 0.14300 -0.08210 -0.13564 0.00000 80 2PZ -0.05972 0.00000 0.00000 0.00000 0.01020 81 3S 0.00000 -1.81023 0.25585 1.65281 0.00000 82 3PX 0.00000 -0.35618 -0.06237 0.48896 0.00000 83 3PY 0.00000 -2.67119 0.71833 1.79177 0.00000 84 3PZ 0.07741 0.00000 0.00000 0.00000 0.00100 85 4XX 0.00000 0.06626 0.02078 0.00316 0.00000 86 4YY 0.00000 -0.07644 0.03820 -0.03165 0.00000 87 4ZZ 0.00000 0.03184 -0.07706 0.02263 0.00000 88 4XY 0.00000 0.04643 0.07456 0.07271 0.00000 89 4XZ 0.09960 0.00000 0.00000 0.00000 0.41842 90 4YZ 0.37310 0.00000 0.00000 0.00000 -0.12704 91 7 C 1S 0.00000 0.00595 0.02540 0.02623 0.00000 92 2S 0.00000 0.17229 0.53426 0.61043 0.00000 93 2PX 0.00000 -0.24147 -0.07924 -0.10922 0.00000 94 2PY 0.00000 -0.18924 0.12578 0.21743 0.00000 95 2PZ -0.09790 0.00000 0.00000 0.00000 -0.09010 96 3S 0.00000 -0.61861 -2.79997 -1.27954 0.00000 97 3PX 0.00000 1.05202 1.10439 2.49186 0.00000 98 3PY 0.00000 -0.21491 -2.28666 -1.43056 0.00000 99 3PZ -0.03938 0.00000 0.00000 0.00000 -0.07607 100 4XX 0.00000 0.05947 0.09078 0.00975 0.00000 101 4YY 0.00000 -0.10859 0.02419 0.02017 0.00000 102 4ZZ 0.00000 0.05240 -0.10410 -0.00926 0.00000 103 4XY 0.00000 0.04556 -0.00996 0.06666 0.00000 104 4XZ -0.25992 0.00000 0.00000 0.00000 -0.29336 105 4YZ 0.38536 0.00000 0.00000 0.00000 0.01581 106 8 C 1S 0.00000 -0.04606 -0.00627 -0.01991 0.00000 107 2S 0.00000 -0.81009 -0.23080 -0.37404 0.00000 108 2PX 0.00000 0.13020 0.19109 0.13748 0.00000 109 2PY 0.00000 0.11719 0.08949 -0.24117 0.00000 110 2PZ -0.02817 0.00000 0.00000 0.00000 0.07102 111 3S 0.00000 5.01417 0.28004 2.07087 0.00000 112 3PX 0.00000 -4.42769 -0.69496 -0.78593 0.00000 113 3PY 0.00000 0.14771 -2.48164 1.98529 0.00000 114 3PZ 0.01966 0.00000 0.00000 0.00000 0.06311 115 4XX 0.00000 0.00563 0.08165 -0.09065 0.00000 116 4YY 0.00000 -0.08274 -0.01992 0.03168 0.00000 117 4ZZ 0.00000 0.07215 -0.09562 0.05079 0.00000 118 4XY 0.00000 -0.03041 0.05076 0.00506 0.00000 119 4XZ -0.14270 0.00000 0.00000 0.00000 0.23047 120 4YZ -0.27343 0.00000 0.00000 0.00000 -0.18242 121 9 H 1S 0.00000 0.52942 0.38081 -0.14114 0.00000 122 2S 0.00000 1.23420 0.19143 0.01058 0.00000 123 10 H 1S 0.00000 -0.11379 -0.37178 -0.50230 0.00000 124 2S 0.00000 -0.22378 -0.69915 -0.87222 0.00000 125 11 H 1S 0.00000 -0.45178 0.09502 0.31157 0.00000 126 2S 0.00000 -0.80222 0.15711 0.58843 0.00000 127 12 H 1S 0.00000 0.61660 0.22031 0.08687 0.00000 128 2S 0.00000 1.09641 0.39465 0.21050 0.00000 129 13 H 1S 0.00000 0.00744 -0.40275 -0.55205 0.00000 130 2S 0.00000 0.06408 -0.78140 -0.89743 0.00000 131 14 O 1S 0.00000 -0.00115 -0.02213 0.01050 0.00000 132 2S 0.00000 0.03855 -0.48033 0.29343 0.00000 133 2PX 0.00000 0.03940 -0.08275 -0.02779 0.00000 134 2PY 0.00000 -0.06395 0.10432 -0.18768 0.00000 135 2PZ 0.02891 0.00000 0.00000 0.00000 0.02741 136 3S 0.00000 0.32031 1.27826 -0.58907 0.00000 137 3PX 0.00000 -0.12549 0.57930 -0.23346 0.00000 138 3PY 0.00000 -0.08418 -0.13541 0.33508 0.00000 139 3PZ -0.04816 0.00000 0.00000 0.00000 0.05466 140 4XX 0.00000 0.01912 -0.11566 0.02276 0.00000 141 4YY 0.00000 0.05895 -0.00682 0.03303 0.00000 142 4ZZ 0.00000 -0.04441 -0.22343 0.14653 0.00000 143 4XY 0.00000 0.02516 0.07107 -0.05075 0.00000 144 4XZ -0.05242 0.00000 0.00000 0.00000 -0.08261 145 4YZ -0.02877 0.00000 0.00000 0.00000 0.11400 146 15 H 1S 0.00000 0.15680 -0.27749 0.27106 0.00000 147 2S 0.00000 0.11522 -0.18827 0.27500 0.00000 148 16 H 1S -0.03661 0.17728 -0.36955 0.19160 0.02902 149 2S 0.03742 0.07849 -0.23874 0.05654 -0.06433 150 17 H 1S 0.03661 0.17728 -0.36955 0.19160 -0.02902 151 2S -0.03742 0.07849 -0.23874 0.05654 0.06433 101 102 103 104 105 V V V V V Eigenvalues -- 1.48382 1.50275 1.65960 1.68242 1.75277 1 1 C 1S 0.00000 0.00000 0.05419 0.02706 0.00000 2 2S 0.00000 0.00000 0.56633 0.53697 0.00000 3 2PX 0.00000 0.00000 0.05578 -0.05659 0.00000 4 2PY 0.00000 0.00000 0.13104 -0.09308 0.00000 5 2PZ -0.01087 -0.01785 0.00000 0.00000 0.03428 6 3S 0.00000 0.00000 -3.68345 -1.77861 0.00000 7 3PX 0.00000 0.00000 1.08129 0.45009 0.00000 8 3PY 0.00000 0.00000 0.52699 0.72654 0.00000 9 3PZ 0.02827 0.03010 0.00000 0.00000 -0.12644 10 4XX 0.00000 0.00000 -0.22254 0.07580 0.00000 11 4YY 0.00000 0.00000 0.08413 -0.01221 0.00000 12 4ZZ 0.00000 0.00000 0.16916 -0.06407 0.00000 13 4XY 0.00000 0.00000 0.31328 -0.27021 0.00000 14 4XZ 0.00228 -0.03672 0.00000 0.00000 0.00724 15 4YZ -0.01154 -0.05644 0.00000 0.00000 0.09654 16 2 C 1S 0.00000 0.00000 -0.03461 -0.02498 0.00000 17 2S 0.00000 0.00000 -0.39895 -0.70147 0.00000 18 2PX 0.00000 0.00000 -0.19953 -0.00884 0.00000 19 2PY 0.00000 0.00000 -0.13522 0.19241 0.00000 20 2PZ 0.01157 0.00985 0.00000 0.00000 -0.02177 21 3S 0.00000 0.00000 -1.15503 2.11812 0.00000 22 3PX 0.00000 0.00000 4.89809 1.19583 0.00000 23 3PY 0.00000 0.00000 -0.39070 -1.49716 0.00000 24 3PZ 0.02428 -0.02532 0.00000 0.00000 -0.26649 25 4XX 0.00000 0.00000 -0.00129 -0.22864 0.00000 26 4YY 0.00000 0.00000 -0.05892 0.38973 0.00000 27 4ZZ 0.00000 0.00000 0.09667 -0.18221 0.00000 28 4XY 0.00000 0.00000 0.13674 0.12538 0.00000 29 4XZ 0.01822 0.05064 0.00000 0.00000 0.08988 30 4YZ -0.05364 -0.01135 0.00000 0.00000 0.32558 31 3 C 1S 0.00000 0.00000 -0.01504 0.02303 0.00000 32 2S 0.00000 0.00000 -0.15676 -0.13852 0.00000 33 2PX 0.00000 0.00000 0.18669 0.05753 0.00000 34 2PY 0.00000 0.00000 0.03688 -0.24346 0.00000 35 2PZ 0.00723 -0.00236 0.00000 0.00000 -0.00720 36 3S 0.00000 0.00000 0.99324 -1.68845 0.00000 37 3PX 0.00000 0.00000 -3.54002 -1.62304 0.00000 38 3PY 0.00000 0.00000 1.14395 -0.19050 0.00000 39 3PZ -0.16971 0.01659 0.00000 0.00000 0.52139 40 4XX 0.00000 0.00000 0.00001 -0.11528 0.00000 41 4YY 0.00000 0.00000 -0.01666 0.33666 0.00000 42 4ZZ 0.00000 0.00000 0.03269 -0.29099 0.00000 43 4XY 0.00000 0.00000 -0.11134 0.15666 0.00000 44 4XZ 0.00092 -0.13698 0.00000 0.00000 0.05587 45 4YZ 0.10425 0.02889 0.00000 0.00000 0.26901 46 4 C 1S 0.00000 0.00000 0.00232 -0.00843 0.00000 47 2S 0.00000 0.00000 -0.01802 -0.08332 0.00000 48 2PX 0.00000 0.00000 -0.01113 -0.06757 0.00000 49 2PY 0.00000 0.00000 -0.04024 0.05886 0.00000 50 2PZ 0.06715 -0.12343 0.00000 0.00000 0.01705 51 3S 0.00000 0.00000 -1.82917 -0.14590 0.00000 52 3PX 0.00000 0.00000 -1.07039 -0.31902 0.00000 53 3PY 0.00000 0.00000 -0.64024 -0.24901 0.00000 54 3PZ 0.04383 0.04630 0.00000 0.00000 -0.20924 55 4XX 0.00000 0.00000 -0.03153 0.13079 0.00000 56 4YY 0.00000 0.00000 -0.00365 0.03449 0.00000 57 4ZZ 0.00000 0.00000 0.01733 -0.18190 0.00000 58 4XY 0.00000 0.00000 -0.03261 -0.17116 0.00000 59 4XZ 0.02059 0.31758 0.00000 0.00000 -0.27224 60 4YZ 0.32535 -0.34792 0.00000 0.00000 0.02090 61 5 C 1S 0.00000 0.00000 -0.00101 -0.00456 0.00000 62 2S 0.00000 0.00000 0.03219 0.08214 0.00000 63 2PX 0.00000 0.00000 -0.00160 -0.01371 0.00000 64 2PY 0.00000 0.00000 0.05671 0.10384 0.00000 65 2PZ -0.00499 -0.10828 0.00000 0.00000 -0.01631 66 3S 0.00000 0.00000 -0.08260 -0.38717 0.00000 67 3PX 0.00000 0.00000 0.16215 -0.32989 0.00000 68 3PY 0.00000 0.00000 -0.39238 -0.39223 0.00000 69 3PZ 0.05020 0.05239 0.00000 0.00000 0.04903 70 4XX 0.00000 0.00000 0.00863 0.10643 0.00000 71 4YY 0.00000 0.00000 0.02337 0.00384 0.00000 72 4ZZ 0.00000 0.00000 -0.02259 -0.13870 0.00000 73 4XY 0.00000 0.00000 0.04013 0.01018 0.00000 74 4XZ 0.20413 0.38560 0.00000 0.00000 0.01839 75 4YZ -0.31110 0.21007 0.00000 0.00000 0.09494 76 6 C 1S 0.00000 0.00000 -0.00124 -0.01138 0.00000 77 2S 0.00000 0.00000 -0.02312 -0.09423 0.00000 78 2PX 0.00000 0.00000 -0.01871 0.00771 0.00000 79 2PY 0.00000 0.00000 -0.00588 -0.01150 0.00000 80 2PZ -0.16348 0.00504 0.00000 0.00000 0.00144 81 3S 0.00000 0.00000 0.10215 0.67361 0.00000 82 3PX 0.00000 0.00000 0.38423 0.24306 0.00000 83 3PY 0.00000 0.00000 0.08132 0.36128 0.00000 84 3PZ -0.03746 0.00015 0.00000 0.00000 0.00772 85 4XX 0.00000 0.00000 0.00386 0.01322 0.00000 86 4YY 0.00000 0.00000 -0.00054 0.06785 0.00000 87 4ZZ 0.00000 0.00000 -0.00009 -0.12005 0.00000 88 4XY 0.00000 0.00000 0.02089 -0.00349 0.00000 89 4XZ 0.12599 -0.08837 0.00000 0.00000 0.02185 90 4YZ 0.53334 0.00238 0.00000 0.00000 0.08543 91 7 C 1S 0.00000 0.00000 0.00235 -0.00379 0.00000 92 2S 0.00000 0.00000 0.02600 0.09262 0.00000 93 2PX 0.00000 0.00000 -0.00994 0.01517 0.00000 94 2PY 0.00000 0.00000 -0.01805 0.05711 0.00000 95 2PZ -0.00847 0.10901 0.00000 0.00000 -0.02533 96 3S 0.00000 0.00000 -0.30566 -0.20238 0.00000 97 3PX 0.00000 0.00000 0.36850 0.56326 0.00000 98 3PY 0.00000 0.00000 0.06730 -0.18068 0.00000 99 3PZ 0.04310 -0.05521 0.00000 0.00000 0.07022 100 4XX 0.00000 0.00000 0.00805 0.04093 0.00000 101 4YY 0.00000 0.00000 -0.03217 0.04600 0.00000 102 4ZZ 0.00000 0.00000 0.01559 -0.12299 0.00000 103 4XY 0.00000 0.00000 0.01603 -0.04054 0.00000 104 4XZ -0.32352 0.28647 0.00000 0.00000 0.02890 105 4YZ -0.21600 -0.33512 0.00000 0.00000 0.08734 106 8 C 1S 0.00000 0.00000 -0.00452 -0.01571 0.00000 107 2S 0.00000 0.00000 0.05090 -0.04619 0.00000 108 2PX 0.00000 0.00000 -0.00837 0.02245 0.00000 109 2PY 0.00000 0.00000 0.05181 0.07550 0.00000 110 2PZ 0.07724 0.11686 0.00000 0.00000 0.04477 111 3S 0.00000 0.00000 1.82386 1.28959 0.00000 112 3PX 0.00000 0.00000 -0.81711 -0.30658 0.00000 113 3PY 0.00000 0.00000 0.73898 0.77514 0.00000 114 3PZ 0.04857 -0.05131 0.00000 0.00000 -0.25990 115 4XX 0.00000 0.00000 -0.01489 0.17309 0.00000 116 4YY 0.00000 0.00000 0.01701 -0.01527 0.00000 117 4ZZ 0.00000 0.00000 -0.01256 -0.16329 0.00000 118 4XY 0.00000 0.00000 -0.06028 0.09525 0.00000 119 4XZ 0.15386 0.42594 0.00000 0.00000 0.26533 120 4YZ 0.29994 0.17332 0.00000 0.00000 -0.10880 121 9 H 1S 0.00000 0.00000 -0.01750 -0.33831 0.00000 122 2S 0.00000 0.00000 0.21538 0.10252 0.00000 123 10 H 1S 0.00000 0.00000 0.00936 -0.14071 0.00000 124 2S 0.00000 0.00000 -0.04264 -0.20039 0.00000 125 11 H 1S 0.00000 0.00000 0.01852 -0.01268 0.00000 126 2S 0.00000 0.00000 0.04960 0.04733 0.00000 127 12 H 1S 0.00000 0.00000 -0.02104 -0.13286 0.00000 128 2S 0.00000 0.00000 -0.00416 -0.16205 0.00000 129 13 H 1S 0.00000 0.00000 0.13804 -0.24078 0.00000 130 2S 0.00000 0.00000 -0.08576 0.01523 0.00000 131 14 O 1S 0.00000 0.00000 -0.08873 -0.02004 0.00000 132 2S 0.00000 0.00000 -1.62056 -0.14498 0.00000 133 2PX 0.00000 0.00000 -0.10274 -0.05157 0.00000 134 2PY 0.00000 0.00000 0.12060 -0.20633 0.00000 135 2PZ 0.01495 0.00748 0.00000 0.00000 -0.06693 136 3S 0.00000 0.00000 5.64056 0.93726 0.00000 137 3PX 0.00000 0.00000 0.93317 0.26264 0.00000 138 3PY 0.00000 0.00000 -1.38873 0.17600 0.00000 139 3PZ -0.00411 0.01417 0.00000 0.00000 0.11524 140 4XX 0.00000 0.00000 -0.28791 0.23779 0.00000 141 4YY 0.00000 0.00000 -0.43737 -0.09534 0.00000 142 4ZZ 0.00000 0.00000 -0.31602 -0.26974 0.00000 143 4XY 0.00000 0.00000 0.24805 0.19260 0.00000 144 4XZ -0.02743 -0.02704 0.00000 0.00000 0.59412 145 4YZ 0.02302 0.03393 0.00000 0.00000 0.49526 146 15 H 1S 0.00000 0.00000 0.15810 0.09599 0.00000 147 2S 0.00000 0.00000 0.19608 -0.06916 0.00000 148 16 H 1S 0.00798 0.01501 0.21603 0.12799 0.02729 149 2S -0.03277 -0.03224 0.13903 0.14458 0.09645 150 17 H 1S -0.00798 -0.01501 0.21603 0.12799 -0.02729 151 2S 0.03277 0.03224 0.13903 0.14458 -0.09645 106 107 108 109 110 V V V V V Eigenvalues -- 1.76402 1.79984 1.82848 1.85719 1.88585 1 1 C 1S -0.06035 0.01499 0.04877 0.00000 0.01016 2 2S -0.33106 0.15181 0.00099 0.00000 0.09004 3 2PX -0.20223 -0.01486 0.20881 0.00000 0.04660 4 2PY -0.03282 -0.08190 0.05352 0.00000 -0.03098 5 2PZ 0.00000 0.00000 0.00000 0.08155 0.00000 6 3S 2.68658 -0.17918 -1.16790 0.00000 -0.69518 7 3PX -0.77585 -0.03415 0.25799 0.00000 0.13724 8 3PY -0.21222 0.27775 0.12552 0.00000 0.30983 9 3PZ 0.00000 0.00000 0.00000 -0.48127 0.00000 10 4XX -0.21208 0.08524 0.31924 0.00000 0.11660 11 4YY 0.11464 -0.03699 -0.15857 0.00000 -0.07901 12 4ZZ 0.10345 -0.03465 -0.14513 0.00000 -0.03767 13 4XY -0.00561 -0.03318 0.08623 0.00000 -0.14933 14 4XZ 0.00000 0.00000 0.00000 0.43059 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.44599 0.00000 16 2 C 1S 0.02761 0.00445 -0.00903 0.00000 -0.00803 17 2S 0.36555 0.05987 -0.64656 0.00000 0.06975 18 2PX 0.19516 0.02162 -0.14005 0.00000 -0.05795 19 2PY 0.17404 -0.06121 0.07900 0.00000 -0.24103 20 2PZ 0.00000 0.00000 0.00000 0.06535 0.00000 21 3S -1.85675 -0.20811 1.94137 0.00000 2.85684 22 3PX -1.92163 -0.33085 0.47419 0.00000 0.60372 23 3PY -0.99158 0.27626 0.14103 0.00000 -1.37286 24 3PZ 0.00000 0.00000 0.00000 0.67464 0.00000 25 4XX -0.28166 0.00362 0.31118 0.00000 -0.06733 26 4YY 0.17025 0.00661 -0.09281 0.00000 -0.03176 27 4ZZ 0.12090 -0.03592 -0.18066 0.00000 0.10484 28 4XY -0.10030 0.08739 0.28250 0.00000 0.13018 29 4XZ 0.00000 0.00000 0.00000 0.11360 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.26123 0.00000 31 3 C 1S 0.01024 -0.00163 0.01829 0.00000 -0.05889 32 2S 0.00045 -0.18164 0.51117 0.00000 -0.70613 33 2PX -0.11596 -0.32905 -0.16221 0.00000 0.02052 34 2PY -0.12769 -0.04400 0.11979 0.00000 0.21232 35 2PZ 0.00000 0.00000 0.00000 -0.01886 0.00000 36 3S -0.02464 0.13972 -2.70674 0.00000 8.51162 37 3PX 0.96042 1.44926 1.30082 0.00000 -1.49259 38 3PY -0.04445 0.21953 0.14980 0.00000 -7.65782 39 3PZ 0.00000 0.00000 0.00000 -0.62631 0.00000 40 4XX -0.30696 0.02583 -0.20819 0.00000 -0.02468 41 4YY 0.17879 0.08778 0.14233 0.00000 -0.06370 42 4ZZ 0.21376 -0.14321 0.06496 0.00000 0.20411 43 4XY 0.05812 -0.31294 -0.09370 0.00000 -0.04370 44 4XZ 0.00000 0.00000 0.00000 -0.02644 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.17985 0.00000 46 4 C 1S 0.00808 -0.00838 -0.02270 0.00000 0.06772 47 2S 0.24983 -0.20436 -0.14781 0.00000 1.16812 48 2PX 0.11781 0.10088 0.06049 0.00000 0.03366 49 2PY 0.08276 0.16998 0.07481 0.00000 -0.10876 50 2PZ 0.00000 0.00000 0.00000 -0.03737 0.00000 51 3S 0.31439 0.97608 3.03050 0.00000 -10.35349 52 3PX -0.03039 0.35365 1.20089 0.00000 -4.66630 53 3PY -0.25564 -0.01889 -0.43149 0.00000 5.08561 54 3PZ 0.00000 0.00000 0.00000 0.28190 0.00000 55 4XX -0.12854 -0.25448 -0.09623 0.00000 -0.07401 56 4YY 0.01629 0.31622 -0.04008 0.00000 -0.03517 57 4ZZ 0.21303 -0.10674 0.21544 0.00000 -0.00857 58 4XY -0.14975 0.02344 -0.21700 0.00000 -0.02722 59 4XZ 0.00000 0.00000 0.00000 0.33026 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01915 0.00000 61 5 C 1S 0.00736 -0.00512 0.02428 0.00000 -0.07155 62 2S 0.20934 -0.09550 0.62504 0.00000 -1.04848 63 2PX 0.06160 0.05266 0.11307 0.00000 -0.04824 64 2PY -0.03121 -0.21605 0.06405 0.00000 -0.02702 65 2PZ 0.00000 0.00000 0.00000 0.02233 0.00000 66 3S -0.55787 0.27781 -2.58183 0.00000 10.57881 67 3PX -0.09002 -0.07091 -1.95873 0.00000 5.89779 68 3PY -0.05299 0.32084 -0.53250 0.00000 2.33732 69 3PZ 0.00000 0.00000 0.00000 -0.06518 0.00000 70 4XX -0.09246 -0.16111 0.01613 0.00000 0.13315 71 4YY -0.10350 0.24918 -0.10802 0.00000 -0.05674 72 4ZZ 0.26508 -0.13103 0.13692 0.00000 0.06729 73 4XY 0.12016 0.22759 0.16213 0.00000 0.11198 74 4XZ 0.00000 0.00000 0.00000 0.02120 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.08332 0.00000 76 6 C 1S 0.00533 -0.00079 -0.01371 0.00000 0.06489 77 2S 0.16865 -0.04021 -0.10278 0.00000 1.16006 78 2PX -0.04116 -0.21937 -0.08794 0.00000 0.00842 79 2PY 0.05888 0.03101 0.04694 0.00000 0.05878 80 2PZ 0.00000 0.00000 0.00000 -0.00660 0.00000 81 3S -0.15329 -0.28682 2.37540 0.00000 -9.82012 82 3PX 0.00001 0.13821 0.37111 0.00000 -1.38905 83 3PY 0.17126 -0.38786 1.50966 0.00000 -6.35977 84 3PZ 0.00000 0.00000 0.00000 -0.00968 0.00000 85 4XX -0.11587 0.21095 -0.12927 0.00000 -0.10232 86 4YY -0.08484 -0.11270 0.02454 0.00000 0.13589 87 4ZZ 0.26971 -0.14515 0.18949 0.00000 -0.13605 88 4XY 0.12484 0.27573 0.12900 0.00000 0.06937 89 4XZ 0.00000 0.00000 0.00000 -0.01291 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.11125 0.00000 91 7 C 1S 0.00791 -0.00988 0.01837 0.00000 -0.07154 92 2S 0.28026 -0.31760 0.35656 0.00000 -1.11943 93 2PX 0.02723 0.16170 0.01228 0.00000 0.05649 94 2PY 0.15026 0.04445 0.06692 0.00000 -0.09309 95 2PZ 0.00000 0.00000 0.00000 0.01560 0.00000 96 3S -0.62027 0.79118 -2.20428 0.00000 10.40019 97 3PX -0.13812 -0.53291 0.97519 0.00000 -4.64245 98 3PY -0.44579 0.29212 -0.95017 0.00000 4.36610 99 3PZ 0.00000 0.00000 0.00000 -0.05949 0.00000 100 4XX 0.02057 0.30751 0.02387 0.00000 0.06261 101 4YY -0.18577 -0.22919 -0.14755 0.00000 0.03666 102 4ZZ 0.24793 -0.12652 0.15030 0.00000 0.03881 103 4XY -0.08156 0.10387 -0.09697 0.00000 -0.17163 104 4XZ 0.00000 0.00000 0.00000 -0.04668 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.07414 0.00000 106 8 C 1S 0.00453 0.00424 -0.00427 0.00000 0.06870 107 2S 0.21612 -0.00332 -0.02589 0.00000 1.15894 108 2PX -0.03503 0.08643 0.06802 0.00000 -0.03800 109 2PY 0.01197 -0.23983 -0.11854 0.00000 -0.07854 110 2PZ 0.00000 0.00000 0.00000 -0.02398 0.00000 111 3S -0.29942 -1.09844 0.89225 0.00000 -10.35531 112 3PX 0.20131 0.03709 -0.88937 0.00000 6.26172 113 3PY -0.51493 0.08336 -0.53310 0.00000 2.32272 114 3PZ 0.00000 0.00000 0.00000 0.26041 0.00000 115 4XX 0.11816 0.12686 0.10202 0.00000 -0.00551 116 4YY -0.27297 -0.01048 -0.13532 0.00000 -0.02132 117 4ZZ 0.24851 -0.16540 0.09850 0.00000 -0.09017 118 4XY 0.00614 -0.29272 0.01004 0.00000 0.03811 119 4XZ 0.00000 0.00000 0.00000 -0.28589 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.09208 0.00000 121 9 H 1S -0.06453 0.04655 -0.02696 0.00000 -0.51018 122 2S 0.00901 0.16380 0.42633 0.00000 -1.44744 123 10 H 1S -0.01122 0.07809 -0.12762 0.00000 0.25348 124 2S 0.01918 0.11104 -0.28026 0.00000 1.42174 125 11 H 1S 0.05872 -0.03335 0.05561 0.00000 -0.60875 126 2S 0.10288 -0.12320 0.38478 0.00000 -1.43422 127 12 H 1S 0.03094 -0.00083 -0.27262 0.00000 0.25833 128 2S 0.05122 -0.02374 -0.45522 0.00000 1.38727 129 13 H 1S -0.09044 0.01458 -0.09044 0.00000 -0.49528 130 2S 0.11564 -0.01586 0.19273 0.00000 -1.57861 131 14 O 1S 0.00206 -0.00366 0.00385 0.00000 -0.01409 132 2S -0.08133 0.11201 0.15485 0.00000 -0.10466 133 2PX -0.12638 0.05353 0.16253 0.00000 0.06375 134 2PY -0.08044 -0.04339 0.06162 0.00000 -0.08156 135 2PZ 0.00000 0.00000 0.00000 0.14614 0.00000 136 3S 0.07243 -0.27992 -0.49483 0.00000 0.66547 137 3PX 0.39869 -0.08788 -0.33923 0.00000 0.10917 138 3PY 0.26635 0.02430 -0.07657 0.00000 -0.03472 139 3PZ 0.00000 0.00000 0.00000 -0.29893 0.00000 140 4XX 0.09921 0.04319 -0.12863 0.00000 -0.06723 141 4YY -0.32713 -0.19411 0.37812 0.00000 0.07627 142 4ZZ 0.20977 0.17306 -0.15176 0.00000 -0.06481 143 4XY -0.06055 -0.10723 0.10251 0.00000 0.04467 144 4XZ 0.00000 0.00000 0.00000 0.01429 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.55901 0.00000 146 15 H 1S -0.28202 0.00617 0.21994 0.00000 0.08227 147 2S -0.09481 -0.11801 0.02845 0.00000 -0.04047 148 16 H 1S -0.21960 0.08440 0.19597 0.01259 0.02878 149 2S -0.08899 0.03407 -0.03056 0.16667 0.06637 150 17 H 1S -0.21960 0.08440 0.19597 -0.01259 0.02878 151 2S -0.08899 0.03407 -0.03056 -0.16667 0.06637 111 112 113 114 115 V V V V V Eigenvalues -- 1.90536 1.93118 1.97275 1.98833 2.02575 1 1 C 1S 0.00178 -0.00040 0.00751 0.01327 0.00000 2 2S 0.09509 -0.14190 0.03228 -0.12611 0.00000 3 2PX -0.04393 0.11231 -0.00426 0.08101 0.00000 4 2PY -0.01077 -0.01960 -0.01311 0.03163 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04889 6 3S -0.13468 -0.61621 0.04140 -0.14374 0.00000 7 3PX 0.12694 0.01699 0.05237 -0.01126 0.00000 8 3PY -0.15551 0.75348 -0.26754 -0.19966 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.51909 10 4XX -0.12994 0.28939 -0.04348 0.13644 0.00000 11 4YY 0.07252 -0.12733 -0.01402 -0.05097 0.00000 12 4ZZ 0.06062 -0.12976 0.04920 -0.06910 0.00000 13 4XY 0.13606 -0.54123 0.32069 0.34841 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03544 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.62602 16 2 C 1S 0.00734 0.01040 -0.00070 0.01390 0.00000 17 2S 0.29308 -0.18558 -0.00307 -0.04042 0.00000 18 2PX 0.00155 0.02826 -0.02933 -0.14937 0.00000 19 2PY -0.05260 0.02426 0.00177 -0.01981 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.06736 21 3S -1.74914 -1.79648 0.34332 -0.70278 0.00000 22 3PX -0.03359 2.75425 -0.71745 0.24294 0.00000 23 3PY 1.54341 -1.52240 0.99615 0.92220 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.29690 25 4XX 0.04699 -0.15656 0.13423 0.17000 0.00000 26 4YY -0.08508 -0.03388 0.01399 0.02369 0.00000 27 4ZZ 0.01052 0.28702 -0.20890 -0.28613 0.00000 28 4XY -0.17348 0.24613 -0.07369 0.09922 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.36026 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.36343 31 3 C 1S 0.00263 0.02013 -0.01362 -0.02224 0.00000 32 2S 0.40433 0.28974 -0.17632 -0.36269 0.00000 33 2PX -0.01049 0.16739 0.19821 -0.01467 0.00000 34 2PY -0.21026 -0.16258 -0.05410 -0.15155 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.06925 36 3S -2.30810 -3.12415 1.52483 2.13518 0.00000 37 3PX 0.39745 -2.13050 -0.18509 0.16589 0.00000 38 3PY 3.49496 2.23248 0.05110 0.58777 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.18798 40 4XX 0.06248 0.02071 -0.03099 -0.09223 0.00000 41 4YY -0.13369 -0.02808 0.09958 0.27898 0.00000 42 4ZZ 0.03793 0.01036 -0.05784 -0.13954 0.00000 43 4XY -0.00939 -0.05772 0.00168 -0.20811 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.03182 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.25783 46 4 C 1S -0.02726 -0.00713 0.00900 0.00092 0.00000 47 2S -0.27986 -0.16043 0.16743 0.35949 0.00000 48 2PX -0.09690 0.00195 0.18704 0.08474 0.00000 49 2PY -0.09737 -0.10881 0.05396 -0.12998 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01085 51 3S 2.78825 0.66504 -0.90241 -1.25808 0.00000 52 3PX 1.69315 0.63701 -0.43070 -0.69004 0.00000 53 3PY -1.35198 -1.11395 -0.36135 0.52930 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13333 55 4XX -0.01328 -0.11403 -0.11139 -0.04384 0.00000 56 4YY 0.09882 -0.00015 -0.08462 0.15825 0.00000 57 4ZZ -0.08114 0.13827 0.14626 -0.07450 0.00000 58 4XY -0.09096 0.14864 0.33517 -0.10858 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.22787 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 61 5 C 1S 0.00274 0.01522 0.00387 -0.00898 0.00000 62 2S 0.17914 0.17910 0.07284 -0.45005 0.00000 63 2PX -0.05155 0.01777 0.15555 -0.22879 0.00000 64 2PY -0.22176 -0.02462 -0.05871 -0.00291 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01392 66 3S -2.38248 -2.14875 -0.22398 1.61599 0.00000 67 3PX -1.77270 -1.15235 0.52777 1.09912 0.00000 68 3PY -0.21935 -0.20648 0.29905 0.16726 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01726 70 4XX 0.34844 -0.09075 -0.41876 0.22761 0.00000 71 4YY -0.14427 0.01010 0.15965 -0.19244 0.00000 72 4ZZ -0.24595 0.02642 0.23690 -0.06678 0.00000 73 4XY 0.24593 -0.08270 -0.23019 -0.03421 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.11415 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.06998 76 6 C 1S -0.03500 -0.01731 0.00547 0.00789 0.00000 77 2S -0.28464 -0.21281 0.11248 0.25459 0.00000 78 2PX -0.01772 0.13731 0.19015 0.08308 0.00000 79 2PY -0.11146 -0.02242 -0.01362 0.06326 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00923 81 3S 3.22154 2.45720 -0.90646 -1.39342 0.00000 82 3PX 0.31231 0.08633 -0.64637 -0.30240 0.00000 83 3PY 1.24892 1.42443 -0.35367 -0.82828 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09171 85 4XX -0.24263 -0.03917 0.04038 -0.11817 0.00000 86 4YY 0.55972 0.07514 -0.07620 0.05914 0.00000 87 4ZZ -0.25840 0.00876 0.02049 0.04463 0.00000 88 4XY 0.21935 -0.04850 0.04188 -0.34197 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.05067 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.19970 91 7 C 1S 0.00403 0.01611 -0.01427 -0.00845 0.00000 92 2S 0.23001 0.26905 -0.24618 0.11443 0.00000 93 2PX -0.03409 -0.00715 0.19307 -0.18271 0.00000 94 2PY -0.18399 -0.05924 0.00027 0.01144 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01649 96 3S -2.30772 -2.45017 1.49869 0.43629 0.00000 97 3PX 1.69801 1.52218 -0.56838 -0.35836 0.00000 98 3PY -0.88881 -1.23267 0.03051 0.31342 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00548 100 4XX 0.12913 -0.02320 0.14905 -0.28550 0.00000 101 4YY 0.07202 0.10549 0.09039 0.20614 0.00000 102 4ZZ -0.23869 -0.10451 -0.20376 0.12111 0.00000 103 4XY -0.39086 -0.17042 -0.38080 0.09949 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.10266 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.10963 106 8 C 1S -0.02966 -0.02521 -0.00334 0.00343 0.00000 107 2S -0.25164 -0.39862 -0.03011 -0.22207 0.00000 108 2PX 0.00397 0.12513 0.14597 0.19703 0.00000 109 2PY -0.12858 0.07166 -0.08191 0.10092 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02025 111 3S 3.12729 4.25011 -0.35593 -0.33833 0.00000 112 3PX -2.12130 -2.38668 0.67703 0.00453 0.00000 113 3PY -0.15788 -0.03212 0.39537 -0.35393 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.15965 115 4XX 0.05536 0.13656 0.40522 0.07768 0.00000 116 4YY -0.02625 -0.01210 -0.15021 -0.03992 0.00000 117 4ZZ -0.01375 -0.08455 -0.24106 -0.14314 0.00000 118 4XY 0.11676 0.14001 0.27710 0.04495 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.36598 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.10224 121 9 H 1S 0.08143 -0.07428 -0.52122 -0.07249 0.00000 122 2S 0.44214 0.66042 -0.11574 0.10454 0.00000 123 10 H 1S -0.53811 -0.32103 -0.38950 0.19738 0.00000 124 2S -0.38285 -0.43390 0.14220 0.10156 0.00000 125 11 H 1S -0.48644 0.04097 0.02397 -0.00031 0.00000 126 2S 0.30206 0.31018 -0.11211 -0.21659 0.00000 127 12 H 1S -0.50127 0.03556 0.50949 -0.07707 0.00000 128 2S -0.34342 -0.28019 0.10676 0.27661 0.00000 129 13 H 1S 0.09693 0.29562 0.37960 -0.18964 0.00000 130 2S 0.52695 0.36164 -0.07942 -0.09626 0.00000 131 14 O 1S 0.01241 -0.05946 0.02229 0.00079 0.00000 132 2S 0.12843 -0.75312 0.26675 0.14980 0.00000 133 2PX -0.05289 0.16105 -0.03597 -0.01118 0.00000 134 2PY 0.06830 -0.09891 0.07327 -0.01356 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.06035 136 3S -0.62028 3.70154 -1.36819 -0.36849 0.00000 137 3PX -0.16617 0.62453 -0.32916 -0.11703 0.00000 138 3PY -0.04345 -0.63443 0.15095 0.00759 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.16248 140 4XX 0.06032 -0.51589 0.15877 -0.00521 0.00000 141 4YY -0.07825 -0.21263 -0.00522 -0.40311 0.00000 142 4ZZ 0.07717 0.31664 -0.01683 0.43384 0.00000 143 4XY -0.08638 -0.15253 -0.00684 -0.27184 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 -0.43030 145 4YZ 0.00000 0.00000 0.00000 0.00000 -0.11596 146 15 H 1S -0.03533 -0.02250 0.06845 0.07951 0.00000 147 2S 0.02277 -0.20515 0.04465 0.03967 0.00000 148 16 H 1S 0.01425 -0.03207 0.06222 0.09903 0.29693 149 2S -0.01358 0.08216 -0.07080 -0.05726 0.08391 150 17 H 1S 0.01425 -0.03207 0.06222 0.09903 -0.29693 151 2S -0.01358 0.08216 -0.07080 -0.05726 -0.08391 116 117 118 119 120 V V V V V Eigenvalues -- 2.04677 2.05837 2.13604 2.13688 2.14799 1 1 C 1S 0.00553 -0.01912 0.00000 0.00462 -0.00528 2 2S 0.00034 -0.05046 0.00000 -0.07015 -0.10706 3 2PX 0.05048 -0.09953 0.00000 0.02141 0.04104 4 2PY 0.04659 -0.02500 0.00000 0.00662 0.00049 5 2PZ 0.00000 0.00000 0.00465 0.00000 0.00000 6 3S -0.71823 1.29116 0.00000 -0.07810 0.04073 7 3PX 0.20927 -0.31550 0.00000 -0.04605 0.08174 8 3PY 0.00036 -0.26352 0.00000 -0.01447 -0.34321 9 3PZ 0.00000 0.00000 -0.00576 0.00000 0.00000 10 4XX 0.04346 -0.16013 0.00000 0.13621 -0.01957 11 4YY 0.05208 0.02146 0.00000 -0.01966 -0.19056 12 4ZZ -0.09574 0.12843 0.00000 -0.08967 0.21059 13 4XY 0.02639 -0.04218 0.00000 0.14652 0.09802 14 4XZ 0.00000 0.00000 -0.01536 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01707 0.00000 0.00000 16 2 C 1S -0.00447 0.01333 0.00000 0.01837 0.01842 17 2S -0.01938 0.23199 0.00000 -0.04458 0.09629 18 2PX -0.10100 0.19444 0.00000 -0.10521 0.01014 19 2PY 0.03390 -0.05252 0.00000 0.06088 0.00355 20 2PZ 0.00000 0.00000 -0.02928 0.00000 0.00000 21 3S -0.82998 -0.31352 0.00000 -0.92809 -1.17921 22 3PX 1.22880 -1.80952 0.00000 0.35651 0.43686 23 3PY 0.62520 -0.08334 0.00000 0.47274 0.63699 24 3PZ 0.00000 0.00000 -0.03436 0.00000 0.00000 25 4XX 0.11423 -0.14600 0.00000 0.03272 -0.03268 26 4YY -0.06770 -0.08316 0.00000 0.00723 0.00542 27 4ZZ -0.08911 0.27731 0.00000 -0.02364 0.01579 28 4XY -0.17066 0.14682 0.00000 0.00569 0.09917 29 4XZ 0.00000 0.00000 0.03004 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02322 0.00000 0.00000 31 3 C 1S -0.02613 0.02053 0.00000 0.03002 -0.00217 32 2S 0.13305 0.60218 0.00000 0.40731 -0.11800 33 2PX 0.11363 -0.28157 0.00000 0.03596 -0.09246 34 2PY -0.16013 -0.12692 0.00000 -0.22468 -0.06545 35 2PZ 0.00000 0.00000 -0.00946 0.00000 0.00000 36 3S 1.27123 -1.77917 0.00000 -0.41957 0.36939 37 3PX -1.18623 2.21819 0.00000 0.07912 -0.87076 38 3PY 1.04185 0.25259 0.00000 1.44500 1.49272 39 3PZ 0.00000 0.00000 -0.02682 0.00000 0.00000 40 4XX 0.11399 -0.16224 0.00000 -0.43444 0.00554 41 4YY -0.00079 -0.05538 0.00000 0.07080 0.02757 42 4ZZ -0.02112 0.26685 0.00000 0.46509 -0.01940 43 4XY 0.26740 -0.28336 0.00000 0.18671 0.16105 44 4XZ 0.00000 0.00000 0.36950 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.02348 0.00000 0.00000 46 4 C 1S -0.00407 -0.00235 0.00000 0.00914 0.02587 47 2S -0.41015 0.04389 0.00000 0.15279 0.31015 48 2PX -0.20798 0.22705 0.00000 0.21329 -0.06655 49 2PY 0.22671 0.12692 0.00000 0.15929 -0.21351 50 2PZ 0.00000 0.00000 0.04502 0.00000 0.00000 51 3S -0.50569 2.13941 0.00000 -0.12853 -0.53985 52 3PX -0.46962 0.67255 0.00000 0.09872 -0.25932 53 3PY -0.51409 -0.28543 0.00000 0.21485 -0.10904 54 3PZ 0.00000 0.00000 0.29272 0.00000 0.00000 55 4XX -0.02802 -0.40268 0.00000 -0.01161 0.08595 56 4YY 0.27408 0.22884 0.00000 -0.09369 -0.28659 57 4ZZ -0.35811 0.24061 0.00000 0.13404 0.27331 58 4XY -0.28624 -0.06349 0.00000 -0.14406 -0.28708 59 4XZ 0.00000 0.00000 0.35141 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.43316 0.00000 0.00000 61 5 C 1S -0.00888 0.01336 0.00000 -0.02409 0.02973 62 2S -0.11621 -0.07594 0.00000 -0.28826 0.50892 63 2PX -0.00908 -0.16330 0.00000 -0.15993 0.14996 64 2PY -0.05644 0.00099 0.00000 0.20915 0.19760 65 2PZ 0.00000 0.00000 -0.03039 0.00000 0.00000 66 3S 0.51500 -1.09266 0.00000 0.34656 -0.98797 67 3PX 0.52908 -0.73361 0.00000 0.27998 -0.64855 68 3PY 0.04967 -0.01680 0.00000 0.25702 -0.15372 69 3PZ 0.00000 0.00000 -0.24055 0.00000 0.00000 70 4XX -0.22798 -0.02445 0.00000 0.02406 -0.04483 71 4YY 0.24478 0.04495 0.00000 0.22849 -0.31340 72 4ZZ -0.01832 -0.11056 0.00000 -0.31035 0.47989 73 4XY 0.38116 0.16920 0.00000 -0.14413 0.09294 74 4XZ 0.00000 0.00000 -0.36000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.33920 0.00000 0.00000 76 6 C 1S 0.00537 -0.01300 0.00000 -0.03883 -0.00522 77 2S 0.51988 0.04838 0.00000 -0.56576 -0.09443 78 2PX 0.03440 0.00039 0.00000 -0.00704 -0.29597 79 2PY 0.29981 0.14038 0.00000 -0.20440 0.02425 80 2PZ 0.00000 0.00000 -0.00549 0.00000 0.00000 81 3S -1.19836 0.82937 0.00000 0.87415 0.33324 82 3PX 0.13640 -0.18262 0.00000 0.22562 -0.05851 83 3PY -0.65906 0.64671 0.00000 0.70148 0.25167 84 3PZ 0.00000 0.00000 -0.05288 0.00000 0.00000 85 4XX 0.17919 0.08463 0.00000 0.44571 0.07738 86 4YY -0.35509 -0.05609 0.00000 -0.02391 -0.04479 87 4ZZ 0.23413 0.02868 0.00000 -0.54691 -0.04767 88 4XY 0.11353 -0.26567 0.00000 -0.06447 0.16898 89 4XZ 0.00000 0.00000 -0.30660 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.03025 0.00000 0.00000 91 7 C 1S 0.00432 -0.00527 0.00000 -0.01404 -0.03162 92 2S -0.25530 -0.07508 0.00000 -0.22589 -0.50717 93 2PX 0.13799 0.00975 0.00000 0.26001 0.07384 94 2PY -0.10949 -0.05871 0.00000 0.14930 -0.26238 95 2PZ 0.00000 0.00000 0.03702 0.00000 0.00000 96 3S 0.32315 -0.72174 0.00000 0.03693 0.12282 97 3PX -0.33671 0.18561 0.00000 -0.00656 -0.36833 98 3PY 0.23184 -0.17868 0.00000 0.21381 0.07804 99 3PZ 0.00000 0.00000 0.29891 0.00000 0.00000 100 4XX -0.20952 -0.26518 0.00000 0.14795 0.21907 101 4YY 0.15759 0.39824 0.00000 0.01006 0.16970 102 4ZZ -0.01972 -0.17002 0.00000 -0.21763 -0.53487 103 4XY -0.09803 0.04046 0.00000 0.12078 0.19982 104 4XZ 0.00000 0.00000 -0.31590 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.45821 0.00000 0.00000 106 8 C 1S -0.00466 -0.00319 0.00000 0.01831 -0.03459 107 2S 0.05961 -0.49487 0.00000 0.35630 -0.37511 108 2PX -0.07269 0.19986 0.00000 -0.20991 -0.01515 109 2PY 0.16973 0.14654 0.00000 0.20644 0.24747 110 2PZ 0.00000 0.00000 -0.03478 0.00000 0.00000 111 3S 0.60313 0.23994 0.00000 -0.07659 1.68743 112 3PX 0.13699 -0.36036 0.00000 0.01901 -0.96068 113 3PY -0.20627 -0.84661 0.00000 0.14754 -0.26422 114 3PZ 0.00000 0.00000 -0.26477 0.00000 0.00000 115 4XX -0.11149 0.06390 0.00000 -0.03780 -0.13400 116 4YY 0.12500 0.09863 0.00000 -0.21886 0.38951 117 4ZZ -0.01706 -0.21452 0.00000 0.32582 -0.30546 118 4XY 0.40748 0.16920 0.00000 0.13260 -0.03897 119 4XZ 0.00000 0.00000 0.38587 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.31610 0.00000 0.00000 121 9 H 1S -0.10816 -0.04208 0.00000 -0.00383 0.16964 122 2S -0.06321 0.08899 0.00000 0.00972 0.13656 123 10 H 1S -0.01128 0.00436 0.00000 0.02204 -0.00931 124 2S 0.09464 -0.03035 0.00000 0.05248 0.13294 125 11 H 1S 0.23542 0.18014 0.00000 0.05578 -0.00155 126 2S -0.17589 0.13540 0.00000 0.20711 0.05525 127 12 H 1S 0.04484 -0.13080 0.00000 0.04806 0.00594 128 2S 0.13604 -0.16172 0.00000 0.11284 -0.17175 129 13 H 1S -0.29083 0.08125 0.00000 -0.07341 -0.12402 130 2S 0.09994 -0.01019 0.00000 0.01549 0.05162 131 14 O 1S -0.00734 0.01069 0.00000 0.00258 0.00287 132 2S -0.27274 0.30627 0.00000 -0.01498 0.07085 133 2PX -0.06127 0.11133 0.00000 -0.00178 0.04005 134 2PY 0.13391 -0.10757 0.00000 0.02849 -0.06580 135 2PZ 0.00000 0.00000 -0.00663 0.00000 0.00000 136 3S 0.81199 -1.05662 0.00000 0.10298 0.04340 137 3PX 0.02200 -0.09084 0.00000 -0.02757 -0.01372 138 3PY -0.36151 0.30752 0.00000 -0.09249 -0.01086 139 3PZ 0.00000 0.00000 0.03436 0.00000 0.00000 140 4XX -0.22111 0.30451 0.00000 -0.10205 -0.00703 141 4YY -0.00376 0.14748 0.00000 -0.01881 -0.09066 142 4ZZ 0.07124 -0.26495 0.00000 0.13410 0.17452 143 4XY -0.09550 0.20763 0.00000 -0.05694 -0.08457 144 4XZ 0.00000 0.00000 0.08940 0.00000 0.00000 145 4YZ 0.00000 0.00000 -0.05049 0.00000 0.00000 146 15 H 1S -0.01140 -0.05110 0.00000 0.01557 0.18127 147 2S 0.05594 -0.00314 0.00000 -0.01297 0.05587 148 16 H 1S 0.04680 -0.12405 -0.00846 0.05851 -0.11641 149 2S 0.02721 -0.03569 0.02974 -0.01726 -0.02490 150 17 H 1S 0.04680 -0.12405 0.00846 0.05851 -0.11641 151 2S 0.02721 -0.03569 -0.02974 -0.01726 -0.02490 121 122 123 124 125 V V V V V Eigenvalues -- 2.17843 2.24288 2.26931 2.27425 2.28431 1 1 C 1S 0.00000 0.00914 0.00000 0.04585 0.00000 2 2S 0.00000 0.06472 0.00000 0.44292 0.00000 3 2PX 0.00000 0.03212 0.00000 0.08533 0.00000 4 2PY 0.00000 -0.07496 0.00000 0.00277 0.00000 5 2PZ 0.07905 0.00000 0.05819 0.00000 -0.04292 6 3S 0.00000 -0.36989 0.00000 -2.57417 0.00000 7 3PX 0.00000 0.57320 0.00000 1.06615 0.00000 8 3PY 0.00000 -0.93120 0.00000 0.72870 0.00000 9 3PZ 0.33197 0.00000 0.18876 0.00000 -0.15687 10 4XX 0.00000 -0.15951 0.00000 -0.46111 0.00000 11 4YY 0.00000 -0.69432 0.00000 0.53799 0.00000 12 4ZZ 0.00000 0.87662 0.00000 -0.06605 0.00000 13 4XY 0.00000 0.03383 0.00000 -0.22024 0.00000 14 4XZ 0.45269 0.00000 0.48385 0.00000 -0.37057 15 4YZ -0.42019 0.00000 -0.24640 0.00000 0.21561 16 2 C 1S 0.00000 0.04561 0.00000 -0.01228 0.00000 17 2S 0.00000 0.52993 0.00000 0.03666 0.00000 18 2PX 0.00000 0.12846 0.00000 0.20125 0.00000 19 2PY 0.00000 0.11797 0.00000 0.16860 0.00000 20 2PZ 0.08537 0.00000 0.01567 0.00000 -0.09350 21 3S 0.00000 -3.28645 0.00000 -0.96649 0.00000 22 3PX 0.00000 0.32387 0.00000 2.57158 0.00000 23 3PY 0.00000 2.91208 0.00000 2.09569 0.00000 24 3PZ -0.06374 0.00000 -0.12378 0.00000 0.02539 25 4XX 0.00000 -0.03773 0.00000 0.22102 0.00000 26 4YY 0.00000 -0.17108 0.00000 -0.31198 0.00000 27 4ZZ 0.00000 0.15958 0.00000 0.04079 0.00000 28 4XY 0.00000 0.07780 0.00000 -0.34012 0.00000 29 4XZ -0.14633 0.00000 0.15493 0.00000 0.03505 30 4YZ -0.17109 0.00000 0.06094 0.00000 -0.15081 31 3 C 1S 0.00000 -0.02307 0.00000 -0.03027 0.00000 32 2S 0.00000 -0.32162 0.00000 -0.07428 0.00000 33 2PX 0.00000 -0.06656 0.00000 -0.08591 0.00000 34 2PY 0.00000 -0.00634 0.00000 0.19559 0.00000 35 2PZ 0.01952 0.00000 0.02970 0.00000 -0.04052 36 3S 0.00000 2.01674 0.00000 1.06309 0.00000 37 3PX 0.00000 1.54735 0.00000 -1.91528 0.00000 38 3PY 0.00000 3.52364 0.00000 2.92786 0.00000 39 3PZ 0.05793 0.00000 0.15788 0.00000 -0.24349 40 4XX 0.00000 -0.10266 0.00000 -0.15210 0.00000 41 4YY 0.00000 0.20764 0.00000 0.25448 0.00000 42 4ZZ 0.00000 -0.08592 0.00000 -0.13153 0.00000 43 4XY 0.00000 0.12992 0.00000 0.04718 0.00000 44 4XZ -0.08037 0.00000 0.48692 0.00000 0.42442 45 4YZ -0.41998 0.00000 -0.18033 0.00000 0.17064 46 4 C 1S 0.00000 -0.02897 0.00000 0.00031 0.00000 47 2S 0.00000 -0.26535 0.00000 0.15188 0.00000 48 2PX 0.00000 0.03166 0.00000 0.02062 0.00000 49 2PY 0.00000 0.08401 0.00000 -0.12813 0.00000 50 2PZ -0.03040 0.00000 0.05922 0.00000 0.05574 51 3S 0.00000 1.98083 0.00000 -0.65537 0.00000 52 3PX 0.00000 0.97700 0.00000 -0.58612 0.00000 53 3PY 0.00000 -0.69031 0.00000 -0.76810 0.00000 54 3PZ 0.05406 0.00000 -0.07251 0.00000 0.25621 55 4XX 0.00000 0.15034 0.00000 -0.00866 0.00000 56 4YY 0.00000 0.05042 0.00000 0.01519 0.00000 57 4ZZ 0.00000 -0.23339 0.00000 0.03271 0.00000 58 4XY 0.00000 -0.09120 0.00000 -0.23760 0.00000 59 4XZ -0.16351 0.00000 0.13231 0.00000 0.45123 60 4YZ -0.11363 0.00000 0.19690 0.00000 -0.04036 61 5 C 1S 0.00000 -0.01849 0.00000 0.00224 0.00000 62 2S 0.00000 -0.11861 0.00000 -0.05245 0.00000 63 2PX 0.00000 -0.04238 0.00000 -0.09612 0.00000 64 2PY 0.00000 -0.05366 0.00000 0.09714 0.00000 65 2PZ -0.02249 0.00000 0.07274 0.00000 0.03688 66 3S 0.00000 -0.51492 0.00000 -0.34216 0.00000 67 3PX 0.00000 -0.07896 0.00000 0.24293 0.00000 68 3PY 0.00000 -0.15871 0.00000 -0.42723 0.00000 69 3PZ -0.25632 0.00000 0.21665 0.00000 -0.21586 70 4XX 0.00000 0.07365 0.00000 0.13222 0.00000 71 4YY 0.00000 0.08790 0.00000 -0.20527 0.00000 72 4ZZ 0.00000 -0.21978 0.00000 0.05874 0.00000 73 4XY 0.00000 -0.06239 0.00000 -0.03463 0.00000 74 4XZ -0.44168 0.00000 0.43723 0.00000 -0.21970 75 4YZ 0.09502 0.00000 -0.22570 0.00000 -0.12904 76 6 C 1S 0.00000 -0.00191 0.00000 -0.00696 0.00000 77 2S 0.00000 -0.07089 0.00000 -0.07001 0.00000 78 2PX 0.00000 0.07137 0.00000 -0.10920 0.00000 79 2PY 0.00000 -0.05540 0.00000 -0.02316 0.00000 80 2PZ 0.04379 0.00000 -0.02821 0.00000 0.03984 81 3S 0.00000 0.15286 0.00000 -0.04000 0.00000 82 3PX 0.00000 -0.02206 0.00000 0.12202 0.00000 83 3PY 0.00000 0.31470 0.00000 0.06149 0.00000 84 3PZ 0.32247 0.00000 -0.18373 0.00000 0.30767 85 4XX 0.00000 -0.00169 0.00000 0.06399 0.00000 86 4YY 0.00000 -0.05314 0.00000 -0.07472 0.00000 87 4ZZ 0.00000 0.02543 0.00000 -0.07294 0.00000 88 4XY 0.00000 -0.03612 0.00000 -0.17281 0.00000 89 4XZ 0.03741 0.00000 0.46162 0.00000 0.46895 90 4YZ 0.54222 0.00000 -0.36328 0.00000 0.34013 91 7 C 1S 0.00000 0.01100 0.00000 -0.01535 0.00000 92 2S 0.00000 0.15134 0.00000 -0.00638 0.00000 93 2PX 0.00000 -0.00579 0.00000 -0.01182 0.00000 94 2PY 0.00000 0.00516 0.00000 0.05366 0.00000 95 2PZ -0.00890 0.00000 -0.06971 0.00000 -0.05883 96 3S 0.00000 -1.56362 0.00000 0.14512 0.00000 97 3PX 0.00000 -0.16205 0.00000 0.15072 0.00000 98 3PY 0.00000 -0.74511 0.00000 0.08862 0.00000 99 3PZ -0.15356 0.00000 0.08580 0.00000 -0.33098 100 4XX 0.00000 0.02353 0.00000 0.13856 0.00000 101 4YY 0.00000 -0.14613 0.00000 -0.07709 0.00000 102 4ZZ 0.00000 0.13145 0.00000 -0.06890 0.00000 103 4XY 0.00000 -0.03983 0.00000 0.16646 0.00000 104 4XZ 0.34654 0.00000 0.04873 0.00000 0.54775 105 4YZ 0.02669 0.00000 0.10650 0.00000 -0.08371 106 8 C 1S 0.00000 -0.01660 0.00000 -0.03896 0.00000 107 2S 0.00000 -0.04030 0.00000 -0.26330 0.00000 108 2PX 0.00000 -0.10046 0.00000 -0.00307 0.00000 109 2PY 0.00000 0.02380 0.00000 0.04837 0.00000 110 2PZ -0.01474 0.00000 -0.04503 0.00000 -0.04711 111 3S 0.00000 1.44368 0.00000 2.43494 0.00000 112 3PX 0.00000 -0.57495 0.00000 -1.26536 0.00000 113 3PY 0.00000 -1.36828 0.00000 1.04977 0.00000 114 3PZ -0.05743 0.00000 -0.18494 0.00000 0.22252 115 4XX 0.00000 0.29803 0.00000 0.51137 0.00000 116 4YY 0.00000 -0.10436 0.00000 -0.14727 0.00000 117 4ZZ 0.00000 -0.14308 0.00000 -0.39264 0.00000 118 4XY 0.00000 0.01486 0.00000 -0.07210 0.00000 119 4XZ 0.18230 0.00000 0.32205 0.00000 -0.15648 120 4YZ -0.05427 0.00000 -0.28000 0.00000 -0.19558 121 9 H 1S 0.00000 -0.03667 0.00000 -0.36765 0.00000 122 2S 0.00000 0.03410 0.00000 0.45336 0.00000 123 10 H 1S 0.00000 0.05907 0.00000 0.06387 0.00000 124 2S 0.00000 0.00023 0.00000 -0.00610 0.00000 125 11 H 1S 0.00000 0.07666 0.00000 0.08500 0.00000 126 2S 0.00000 0.05598 0.00000 -0.01559 0.00000 127 12 H 1S 0.00000 -0.02820 0.00000 -0.02024 0.00000 128 2S 0.00000 0.02907 0.00000 0.06114 0.00000 129 13 H 1S 0.00000 -0.06246 0.00000 -0.06981 0.00000 130 2S 0.00000 0.31583 0.00000 0.09588 0.00000 131 14 O 1S 0.00000 0.00944 0.00000 -0.00872 0.00000 132 2S 0.00000 0.13053 0.00000 -0.27607 0.00000 133 2PX 0.00000 0.07376 0.00000 -0.01779 0.00000 134 2PY 0.00000 0.00903 0.00000 0.21193 0.00000 135 2PZ 0.00659 0.00000 -0.01686 0.00000 -0.00810 136 3S 0.00000 -0.46387 0.00000 0.84024 0.00000 137 3PX 0.00000 -0.29447 0.00000 -0.25554 0.00000 138 3PY 0.00000 -0.32247 0.00000 -0.72118 0.00000 139 3PZ -0.01868 0.00000 0.07521 0.00000 0.07223 140 4XX 0.00000 -0.24219 0.00000 -0.38631 0.00000 141 4YY 0.00000 0.28160 0.00000 0.29423 0.00000 142 4ZZ 0.00000 0.07493 0.00000 -0.07125 0.00000 143 4XY 0.00000 -0.03653 0.00000 -0.15623 0.00000 144 4XZ -0.00419 0.00000 0.02298 0.00000 0.20504 145 4YZ 0.14295 0.00000 -0.13044 0.00000 -0.11012 146 15 H 1S 0.00000 0.63845 0.00000 -0.31170 0.00000 147 2S 0.00000 0.11719 0.00000 -0.04400 0.00000 148 16 H 1S -0.39319 -0.39020 -0.31640 0.23508 0.25145 149 2S 0.01803 -0.02226 0.06709 0.01440 -0.03966 150 17 H 1S 0.39319 -0.39020 0.31640 0.23508 -0.25145 151 2S -0.01803 -0.02226 -0.06709 0.01440 0.03966 126 127 128 129 130 V V V V V Eigenvalues -- 2.30008 2.38485 2.43213 2.50638 2.57921 1 1 C 1S 0.00000 0.03534 0.00000 0.04933 0.00000 2 2S 0.00000 0.16585 0.00000 0.07896 0.00000 3 2PX 0.00000 0.15877 0.00000 0.20436 0.00000 4 2PY 0.00000 0.05592 0.00000 0.08511 0.00000 5 2PZ 0.00353 0.00000 0.02488 0.00000 0.02302 6 3S 0.00000 -1.55359 0.00000 -1.30579 0.00000 7 3PX 0.00000 0.70128 0.00000 0.73676 0.00000 8 3PY 0.00000 0.13173 0.00000 0.02872 0.00000 9 3PZ 0.01156 0.00000 0.09033 0.00000 0.01372 10 4XX 0.00000 -0.26140 0.00000 -0.68283 0.00000 11 4YY 0.00000 -0.10242 0.00000 0.56074 0.00000 12 4ZZ 0.00000 0.39793 0.00000 0.21183 0.00000 13 4XY 0.00000 -0.30624 0.00000 -0.07618 0.00000 14 4XZ 0.02567 0.00000 0.58880 0.00000 0.04702 15 4YZ -0.02058 0.00000 -0.11585 0.00000 -0.14043 16 2 C 1S 0.00000 -0.11114 0.00000 -0.01046 0.00000 17 2S 0.00000 -0.42513 0.00000 0.17595 0.00000 18 2PX 0.00000 0.10785 0.00000 0.21152 0.00000 19 2PY 0.00000 0.02700 0.00000 0.10547 0.00000 20 2PZ 0.00426 0.00000 -0.06091 0.00000 0.16141 21 3S 0.00000 3.81091 0.00000 0.52199 0.00000 22 3PX 0.00000 0.78009 0.00000 0.51115 0.00000 23 3PY 0.00000 -0.94611 0.00000 1.35251 0.00000 24 3PZ -0.01143 0.00000 -0.11290 0.00000 0.22197 25 4XX 0.00000 0.17823 0.00000 0.11668 0.00000 26 4YY 0.00000 0.47515 0.00000 -0.05350 0.00000 27 4ZZ 0.00000 -0.82973 0.00000 -0.11466 0.00000 28 4XY 0.00000 -0.15231 0.00000 0.64117 0.00000 29 4XZ 0.00673 0.00000 0.53969 0.00000 -0.52301 30 4YZ 0.01109 0.00000 0.34871 0.00000 0.64575 31 3 C 1S 0.00000 -0.01076 0.00000 -0.02705 0.00000 32 2S 0.00000 -0.10833 0.00000 -0.24237 0.00000 33 2PX 0.00000 -0.13466 0.00000 0.12970 0.00000 34 2PY 0.00000 -0.15296 0.00000 -0.13887 0.00000 35 2PZ -0.08530 0.00000 0.00152 0.00000 0.02556 36 3S 0.00000 1.62652 0.00000 1.72408 0.00000 37 3PX 0.00000 -1.88047 0.00000 1.90258 0.00000 38 3PY 0.00000 -3.17332 0.00000 0.04390 0.00000 39 3PZ 0.00929 0.00000 -0.09052 0.00000 -0.12977 40 4XX 0.00000 0.21026 0.00000 -0.08601 0.00000 41 4YY 0.00000 -0.08587 0.00000 0.28570 0.00000 42 4ZZ 0.00000 -0.05995 0.00000 -0.18861 0.00000 43 4XY 0.00000 0.04103 0.00000 -0.31304 0.00000 44 4XZ 0.04662 0.00000 -0.01766 0.00000 -0.06760 45 4YZ 0.07516 0.00000 0.58816 0.00000 0.34712 46 4 C 1S 0.00000 0.05426 0.00000 -0.01831 0.00000 47 2S 0.00000 0.39366 0.00000 -0.11075 0.00000 48 2PX 0.00000 -0.11854 0.00000 0.10971 0.00000 49 2PY 0.00000 -0.03282 0.00000 0.08395 0.00000 50 2PZ -0.05234 0.00000 -0.00257 0.00000 0.03128 51 3S 0.00000 -3.76819 0.00000 1.02140 0.00000 52 3PX 0.00000 -1.82315 0.00000 0.65573 0.00000 53 3PY 0.00000 0.74279 0.00000 0.68758 0.00000 54 3PZ -0.13354 0.00000 0.11253 0.00000 0.10710 55 4XX 0.00000 -0.52884 0.00000 0.24325 0.00000 56 4YY 0.00000 0.02762 0.00000 -0.11188 0.00000 57 4ZZ 0.00000 0.42609 0.00000 -0.13049 0.00000 58 4XY 0.00000 0.16889 0.00000 -0.09832 0.00000 59 4XZ 0.24528 0.00000 0.21814 0.00000 0.00326 60 4YZ 0.58574 0.00000 -0.05603 0.00000 -0.24396 61 5 C 1S 0.00000 0.00381 0.00000 -0.00588 0.00000 62 2S 0.00000 -0.15744 0.00000 0.10761 0.00000 63 2PX 0.00000 -0.08752 0.00000 0.07924 0.00000 64 2PY 0.00000 0.08380 0.00000 0.04435 0.00000 65 2PZ 0.06253 0.00000 -0.02486 0.00000 0.00118 66 3S 0.00000 1.25152 0.00000 0.20599 0.00000 67 3PX 0.00000 0.64777 0.00000 -0.13687 0.00000 68 3PY 0.00000 0.51448 0.00000 0.22795 0.00000 69 3PZ 0.14860 0.00000 -0.11546 0.00000 -0.05038 70 4XX 0.00000 -0.07923 0.00000 -0.17758 0.00000 71 4YY 0.00000 0.04370 0.00000 0.19624 0.00000 72 4ZZ 0.00000 0.05310 0.00000 -0.00259 0.00000 73 4XY 0.00000 0.24577 0.00000 -0.17570 0.00000 74 4XZ 0.05531 0.00000 -0.20944 0.00000 0.05024 75 4YZ 0.59807 0.00000 0.11395 0.00000 -0.31736 76 6 C 1S 0.00000 -0.01422 0.00000 -0.01975 0.00000 77 2S 0.00000 0.05006 0.00000 -0.05802 0.00000 78 2PX 0.00000 -0.05245 0.00000 0.20838 0.00000 79 2PY 0.00000 0.07355 0.00000 -0.02004 0.00000 80 2PZ 0.08692 0.00000 0.01474 0.00000 0.00250 81 3S 0.00000 -0.35084 0.00000 0.48313 0.00000 82 3PX 0.00000 -0.06925 0.00000 0.14806 0.00000 83 3PY 0.00000 -0.38410 0.00000 0.16797 0.00000 84 3PZ -0.02099 0.00000 0.09463 0.00000 0.03809 85 4XX 0.00000 0.03334 0.00000 0.12212 0.00000 86 4YY 0.00000 0.20163 0.00000 0.05190 0.00000 87 4ZZ 0.00000 -0.20251 0.00000 -0.17747 0.00000 88 4XY 0.00000 -0.06124 0.00000 0.23164 0.00000 89 4XZ 0.05330 0.00000 -0.19312 0.00000 0.32532 90 4YZ 0.03493 0.00000 0.16353 0.00000 -0.03048 91 7 C 1S 0.00000 -0.00073 0.00000 0.01740 0.00000 92 2S 0.00000 -0.03920 0.00000 -0.15216 0.00000 93 2PX 0.00000 0.01820 0.00000 0.14171 0.00000 94 2PY 0.00000 0.07936 0.00000 -0.07083 0.00000 95 2PZ 0.04972 0.00000 0.00675 0.00000 -0.01414 96 3S 0.00000 1.37898 0.00000 -0.47569 0.00000 97 3PX 0.00000 -0.15473 0.00000 -0.07949 0.00000 98 3PY 0.00000 0.80080 0.00000 0.07347 0.00000 99 3PZ 0.13368 0.00000 -0.08991 0.00000 -0.04169 100 4XX 0.00000 -0.17485 0.00000 -0.19799 0.00000 101 4YY 0.00000 0.16925 0.00000 0.04348 0.00000 102 4ZZ 0.00000 0.04744 0.00000 0.13452 0.00000 103 4XY 0.00000 0.08499 0.00000 -0.26363 0.00000 104 4XZ 0.23731 0.00000 -0.01108 0.00000 0.23940 105 4YZ 0.57604 0.00000 -0.19627 0.00000 0.18387 106 8 C 1S 0.00000 0.02734 0.00000 0.03122 0.00000 107 2S 0.00000 0.20712 0.00000 0.14289 0.00000 108 2PX 0.00000 0.02827 0.00000 0.10059 0.00000 109 2PY 0.00000 0.04766 0.00000 -0.21666 0.00000 110 2PZ -0.05790 0.00000 0.06327 0.00000 0.00101 111 3S 0.00000 -1.97326 0.00000 -1.74047 0.00000 112 3PX 0.00000 1.37046 0.00000 0.74506 0.00000 113 3PY 0.00000 0.96366 0.00000 -0.97006 0.00000 114 3PZ -0.13589 0.00000 0.14030 0.00000 0.05988 115 4XX 0.00000 -0.23344 0.00000 -0.42812 0.00000 116 4YY 0.00000 -0.01420 0.00000 0.17342 0.00000 117 4ZZ 0.00000 0.18551 0.00000 0.21802 0.00000 118 4XY 0.00000 -0.04353 0.00000 0.18421 0.00000 119 4XZ 0.02700 0.00000 -0.32534 0.00000 -0.17775 120 4YZ 0.59723 0.00000 -0.00859 0.00000 0.22860 121 9 H 1S 0.00000 0.03706 0.00000 0.23174 0.00000 122 2S 0.00000 -0.47292 0.00000 -0.15030 0.00000 123 10 H 1S 0.00000 0.08201 0.00000 -0.04078 0.00000 124 2S 0.00000 0.10311 0.00000 0.07042 0.00000 125 11 H 1S 0.00000 -0.14752 0.00000 -0.09081 0.00000 126 2S 0.00000 -0.02753 0.00000 0.07751 0.00000 127 12 H 1S 0.00000 0.00053 0.00000 0.12637 0.00000 128 2S 0.00000 0.14529 0.00000 -0.04664 0.00000 129 13 H 1S 0.00000 0.23097 0.00000 -0.16002 0.00000 130 2S 0.00000 -0.48321 0.00000 0.00551 0.00000 131 14 O 1S 0.00000 0.01314 0.00000 -0.00277 0.00000 132 2S 0.00000 -0.35177 0.00000 0.44854 0.00000 133 2PX 0.00000 -0.18836 0.00000 0.22829 0.00000 134 2PY 0.00000 0.17048 0.00000 -0.13385 0.00000 135 2PZ -0.00308 0.00000 -0.01108 0.00000 0.00090 136 3S 0.00000 0.21723 0.00000 -0.82890 0.00000 137 3PX 0.00000 -0.01257 0.00000 -0.44871 0.00000 138 3PY 0.00000 -0.11904 0.00000 -0.04599 0.00000 139 3PZ 0.00799 0.00000 0.12310 0.00000 -0.37178 140 4XX 0.00000 -0.23147 0.00000 -0.16840 0.00000 141 4YY 0.00000 0.18794 0.00000 0.15222 0.00000 142 4ZZ 0.00000 -0.01792 0.00000 0.14491 0.00000 143 4XY 0.00000 -0.09424 0.00000 -0.05986 0.00000 144 4XZ -0.00802 0.00000 0.03175 0.00000 -0.64551 145 4YZ -0.01361 0.00000 -0.34591 0.00000 0.47637 146 15 H 1S 0.00000 0.18032 0.00000 -0.22111 0.00000 147 2S 0.00000 0.13151 0.00000 0.18917 0.00000 148 16 H 1S -0.01955 -0.09705 -0.27154 0.03273 -0.06948 149 2S 0.00836 0.06496 0.08196 -0.01091 0.00649 150 17 H 1S 0.01955 -0.09705 0.27154 0.03273 0.06948 151 2S -0.00836 0.06496 -0.08196 -0.01091 -0.00649 131 132 133 134 135 V V V V V Eigenvalues -- 2.58758 2.59800 2.64658 2.66323 2.74333 1 1 C 1S -0.01167 -0.03274 -0.00868 0.00000 -0.01438 2 2S -0.14701 -0.13547 0.06258 0.00000 -0.14857 3 2PX 0.00069 -0.10922 -0.06107 0.00000 0.00247 4 2PY 0.02549 -0.02014 -0.05418 0.00000 0.04770 5 2PZ 0.00000 0.00000 0.00000 0.01595 0.00000 6 3S 0.23357 1.15828 -0.17746 0.00000 0.29076 7 3PX -0.06610 -0.42950 0.03591 0.00000 -0.12180 8 3PY -0.17986 -0.39877 -0.10598 0.00000 -0.17241 9 3PZ 0.00000 0.00000 0.00000 -0.00248 0.00000 10 4XX 0.00161 0.17731 0.02915 0.00000 0.07835 11 4YY 0.10623 -0.13395 0.12464 0.00000 -0.04620 12 4ZZ -0.09106 -0.09004 -0.17942 0.00000 -0.02898 13 4XY 0.12495 0.11927 0.30170 0.00000 -0.02194 14 4XZ 0.00000 0.00000 0.00000 -0.07537 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.06820 0.00000 16 2 C 1S 0.01901 0.07135 0.05704 0.00000 -0.00813 17 2S -0.01790 0.23767 0.06934 0.00000 -0.18967 18 2PX -0.01173 -0.05113 -0.08832 0.00000 0.03622 19 2PY 0.00998 0.09523 0.21620 0.00000 -0.02935 20 2PZ 0.00000 0.00000 0.00000 0.09582 0.00000 21 3S -0.57206 -2.35761 -1.51932 0.00000 -0.26160 22 3PX 0.31407 -0.63233 0.36656 0.00000 0.29245 23 3PY 0.12823 0.67973 1.33743 0.00000 -0.43446 24 3PZ 0.00000 0.00000 0.00000 0.13243 0.00000 25 4XX -0.10194 -0.01384 -0.30998 0.00000 0.04042 26 4YY 0.04343 -0.27538 0.16973 0.00000 -0.02964 27 4ZZ 0.09832 0.43264 0.25983 0.00000 -0.01306 28 4XY 0.06547 -0.15279 -0.03280 0.00000 -0.10991 29 4XZ 0.00000 0.00000 0.00000 -0.41765 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.28089 0.00000 31 3 C 1S -0.00342 -0.08097 0.01366 0.00000 -0.00126 32 2S -0.08096 -0.13850 -0.22893 0.00000 0.20618 33 2PX 0.04176 -0.04110 -0.06525 0.00000 -0.33001 34 2PY -0.03421 0.01682 0.04579 0.00000 -0.03094 35 2PZ 0.00000 0.00000 0.00000 0.01159 0.00000 36 3S 0.26329 1.81150 0.10902 0.00000 -0.36154 37 3PX -1.27231 0.42561 -0.14806 0.00000 -1.66078 38 3PY 0.64591 0.93111 2.13116 0.00000 0.56948 39 3PZ 0.00000 0.00000 0.00000 -0.06600 0.00000 40 4XX -0.00357 0.32015 -0.46832 0.00000 0.10706 41 4YY 0.03324 0.19034 0.36551 0.00000 -0.03340 42 4ZZ -0.02776 -0.58757 0.10662 0.00000 -0.00249 43 4XY 0.19851 0.06352 0.42687 0.00000 0.26459 44 4XZ 0.00000 0.00000 0.00000 0.54190 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.02200 0.00000 46 4 C 1S 0.06461 0.01265 -0.03336 0.00000 0.03152 47 2S 0.32574 -0.13544 -0.14866 0.00000 0.04799 48 2PX 0.04503 -0.20291 0.09879 0.00000 -0.08590 49 2PY 0.11616 -0.14592 0.09836 0.00000 -0.04571 50 2PZ 0.00000 0.00000 0.00000 0.00725 0.00000 51 3S -2.85759 1.16552 1.27742 0.00000 -0.86061 52 3PX -0.80403 0.20205 0.41671 0.00000 -1.03817 53 3PY 0.82015 -1.01040 -1.02858 0.00000 -0.84487 54 3PZ 0.00000 0.00000 0.00000 0.03633 0.00000 55 4XX -0.01115 -0.20620 -0.12805 0.00000 -0.49097 56 4YY -0.47392 0.09598 0.25511 0.00000 0.36740 57 4ZZ 0.48279 0.14182 -0.21306 0.00000 0.18962 58 4XY 0.25669 -0.18071 0.32008 0.00000 -0.51782 59 4XZ 0.00000 0.00000 0.00000 0.37470 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.35221 0.00000 61 5 C 1S -0.06702 0.07030 0.01910 0.00000 -0.00866 62 2S -0.18713 0.29340 0.05760 0.00000 0.01093 63 2PX 0.13901 -0.21513 -0.01922 0.00000 -0.05780 64 2PY 0.08202 0.25065 -0.22720 0.00000 -0.01950 65 2PZ 0.00000 0.00000 0.00000 0.00395 0.00000 66 3S 2.48058 -3.89840 -1.54877 0.00000 -0.74400 67 3PX 1.09109 -1.97981 -0.54935 0.00000 0.18569 68 3PY 0.49699 -0.18987 -0.06823 0.00000 -0.53724 69 3PZ 0.00000 0.00000 0.00000 -0.01182 0.00000 70 4XX 0.33431 -0.39356 -0.35793 0.00000 -0.22339 71 4YY 0.24207 -0.11036 0.15502 0.00000 0.16705 72 4ZZ -0.51019 0.48315 0.13428 0.00000 -0.06029 73 4XY 0.16251 0.27106 0.06399 0.00000 -0.54545 74 4XZ 0.00000 0.00000 0.00000 -0.15095 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.43737 0.00000 76 6 C 1S -0.00225 -0.11299 0.00482 0.00000 0.00065 77 2S -0.04025 -0.38465 -0.12340 0.00000 -0.22468 78 2PX 0.25725 -0.00368 -0.18719 0.00000 0.20031 79 2PY -0.06020 0.19907 0.01382 0.00000 -0.17253 80 2PZ 0.00000 0.00000 0.00000 -0.00059 0.00000 81 3S 0.22756 4.89747 0.60363 0.00000 0.50657 82 3PX 0.88420 0.40593 -0.32027 0.00000 0.07374 83 3PY -0.06062 2.58441 0.28582 0.00000 0.64619 84 3PZ 0.00000 0.00000 0.00000 0.01078 0.00000 85 4XX 0.11682 0.44696 -0.54246 0.00000 -0.21264 86 4YY -0.08480 0.35529 0.59815 0.00000 0.15382 87 4ZZ -0.01980 -0.79831 0.02563 0.00000 0.01322 88 4XY 0.53744 -0.09713 -0.02605 0.00000 -0.07957 89 4XZ 0.00000 0.00000 0.00000 -0.44104 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.09973 0.00000 91 7 C 1S 0.07219 0.06127 -0.02128 0.00000 0.05950 92 2S 0.22867 0.32289 0.10159 0.00000 0.15154 93 2PX 0.04801 0.26435 -0.23543 0.00000 -0.21403 94 2PY -0.20041 0.18650 -0.10723 0.00000 -0.42273 95 2PZ 0.00000 0.00000 0.00000 -0.00525 0.00000 96 3S -3.04149 -3.59892 0.01364 0.00000 -2.61291 97 3PX 0.94346 1.52832 0.09476 0.00000 0.52868 98 3PY -1.05652 -0.97097 -0.00850 0.00000 -1.59226 99 3PZ 0.00000 0.00000 0.00000 -0.01433 0.00000 100 4XX -0.27503 -0.45841 -0.00793 0.00000 0.31534 101 4YY -0.35336 0.02857 0.14487 0.00000 -0.66331 102 4ZZ 0.54458 0.42610 -0.14213 0.00000 0.35314 103 4XY 0.23012 -0.00404 0.34848 0.00000 -0.30291 104 4XZ 0.00000 0.00000 0.00000 -0.29940 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.35760 0.00000 106 8 C 1S -0.07062 0.01337 -0.02085 0.00000 -0.07790 107 2S -0.35855 -0.11103 -0.01664 0.00000 -0.07056 108 2PX -0.02893 0.07842 -0.16954 0.00000 -0.14617 109 2PY -0.09382 -0.15058 0.29688 0.00000 -0.28430 110 2PZ 0.00000 0.00000 0.00000 -0.00148 0.00000 111 3S 3.27026 0.89249 1.16251 0.00000 3.76099 112 3PX -1.30284 -0.38073 -0.77902 0.00000 -1.21518 113 3PY -0.72360 -0.86838 0.14610 0.00000 -0.75349 114 3PZ 0.00000 0.00000 0.00000 0.02613 0.00000 115 4XX 0.14216 0.05535 -0.03435 0.00000 -0.36055 116 4YY 0.36669 -0.14854 0.13765 0.00000 0.80077 117 4ZZ -0.51151 0.14761 -0.11944 0.00000 -0.44076 118 4XY 0.35230 0.17986 -0.29578 0.00000 0.01409 119 4XZ 0.00000 0.00000 0.00000 0.12204 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.46223 0.00000 121 9 H 1S -0.18025 0.01496 0.11360 0.00000 0.13077 122 2S 0.31569 0.04016 0.14850 0.00000 0.11038 123 10 H 1S 0.28483 0.11923 0.12058 0.00000 -0.10883 124 2S -0.43189 -0.40010 -0.04119 0.00000 -0.29077 125 11 H 1S -0.05902 -0.14346 -0.29746 0.00000 -0.01114 126 2S 0.05061 0.64939 0.16263 0.00000 0.15600 127 12 H 1S -0.22536 0.10679 0.16479 0.00000 0.27344 128 2S 0.37436 -0.44327 -0.15351 0.00000 -0.08961 129 13 H 1S 0.26443 0.03494 0.18779 0.00000 -0.15638 130 2S -0.28049 0.14465 0.12712 0.00000 0.07143 131 14 O 1S -0.00058 -0.00245 0.00356 0.00000 0.00726 132 2S 0.08219 0.03148 0.15613 0.00000 -0.21333 133 2PX 0.04544 0.03073 0.08321 0.00000 -0.03439 134 2PY -0.05761 0.01309 0.00972 0.00000 0.02617 135 2PZ 0.00000 0.00000 0.00000 -0.00748 0.00000 136 3S 0.06053 -0.05846 -0.33289 0.00000 0.53074 137 3PX -0.01534 -0.02304 -0.40975 0.00000 0.20027 138 3PY 0.02178 -0.02145 -0.22058 0.00000 -0.06468 139 3PZ 0.00000 0.00000 0.00000 -0.21376 0.00000 140 4XX -0.02258 0.07741 -0.38675 0.00000 0.12444 141 4YY -0.00149 -0.06239 0.35807 0.00000 -0.04085 142 4ZZ 0.06395 -0.03988 0.06418 0.00000 -0.01630 143 4XY -0.04827 0.11205 0.04253 0.00000 -0.04337 144 4XZ 0.00000 0.00000 0.00000 -0.34206 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.30512 0.00000 146 15 H 1S -0.05997 0.03109 -0.06677 0.00000 0.01912 147 2S 0.07560 -0.00635 0.04474 0.00000 0.06388 148 16 H 1S 0.01090 -0.06611 0.10106 -0.00080 -0.04972 149 2S -0.05630 -0.02737 -0.04249 -0.00577 -0.00719 150 17 H 1S 0.01090 -0.06611 0.10106 0.00080 -0.04972 151 2S -0.05630 -0.02737 -0.04249 0.00577 -0.00719 136 137 138 139 140 V V V V V Eigenvalues -- 2.74516 2.76809 2.86432 2.95893 2.97399 1 1 C 1S -0.00066 -0.01505 -0.02614 -0.01392 0.01572 2 2S -0.11260 -0.05947 0.13693 0.08213 -0.11523 3 2PX 0.00638 -0.02890 -0.11672 -0.04064 0.08639 4 2PY 0.02812 -0.02562 -0.04383 0.00935 0.06695 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.60878 0.24037 0.12932 0.07789 0.17068 7 3PX -0.16848 -0.05761 -0.10853 -0.10016 -0.00042 8 3PY -0.22796 -0.34047 -0.11563 -0.05253 0.07590 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04200 -0.06605 0.17718 -0.01435 -0.05088 11 4YY 0.00431 0.15865 -0.20299 -0.05002 -0.04635 12 4ZZ 0.07788 -0.11351 -0.11460 -0.04245 0.16041 13 4XY -0.05091 0.27658 0.08056 0.10957 -0.32264 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 -0.00605 0.06004 0.05259 -0.01718 0.02179 17 2S 0.16857 0.34997 -0.14205 -1.21121 0.02523 18 2PX -0.05025 -0.13521 0.10566 0.92571 0.03647 19 2PY 0.11179 0.12824 0.04757 -0.78385 0.16710 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.18264 -0.49032 -1.39237 -2.02444 0.02366 22 3PX -1.01704 -0.12603 0.27540 0.67334 -0.17292 23 3PY -0.01702 0.91635 0.55027 -0.43807 -0.29732 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.11281 -0.25054 -0.09299 -0.40998 0.73787 26 4YY -0.06843 0.15581 -0.13047 -0.02160 -0.80838 27 4ZZ -0.09499 0.22477 0.35280 0.43093 0.11214 28 4XY 0.03912 0.13616 -0.40034 0.64359 -0.09797 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 -0.01517 -0.10880 -0.10073 -0.01562 -0.07773 32 2S 0.17238 -0.57526 -0.40193 -0.04080 -0.13197 33 2PX 0.19672 -0.15346 -0.03614 0.06176 0.19850 34 2PY -0.19964 -0.17923 0.02542 -0.06266 0.17436 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.65150 7.01063 5.72508 0.65580 3.63000 37 3PX 1.95488 -0.83357 -0.64780 1.12063 0.67887 38 3PY -0.61612 -2.11330 -1.36999 0.10057 -2.15739 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.05611 0.50757 -0.15871 -0.00425 -0.30299 41 4YY 0.12087 0.06075 0.57441 0.03118 0.58162 42 4ZZ -0.07969 -0.57680 -0.48020 -0.06441 -0.35699 43 4XY -0.19711 0.31288 -0.15407 -0.09526 -0.00954 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 -0.06505 0.08400 0.03910 -0.01682 0.04680 47 2S -0.01968 0.35812 0.42483 -0.04734 0.28481 48 2PX -0.04448 -0.29629 0.02931 -0.00970 0.13207 49 2PY -0.36661 -0.08122 -0.09524 0.03834 0.25666 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 3.28311 -5.53798 -3.31957 0.82404 -3.69916 52 3PX 0.43023 -2.52223 -2.19687 0.66926 -0.81710 53 3PY -1.06012 1.58298 0.56575 0.04074 2.30027 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.34008 -0.48957 -0.26920 0.04528 0.13325 56 4YY 0.71861 -0.02326 0.14934 -0.03148 -0.41747 57 4ZZ -0.37438 0.44823 0.18093 -0.06361 0.22320 58 4XY 0.36662 -0.01556 -0.00421 0.09275 0.11318 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 0.05422 -0.04836 -0.05644 0.01271 -0.05412 62 2S 0.08795 -0.54609 -0.20498 0.04769 -0.26684 63 2PX -0.00020 -0.11022 0.22785 -0.04335 0.01997 64 2PY -0.47803 0.13616 -0.24700 0.03862 0.17083 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -2.29523 4.19139 3.83105 -0.72034 3.83692 67 3PX -0.83611 2.51977 2.43497 -0.55532 1.68849 68 3PY -1.25328 1.04487 -0.61903 0.26972 1.75180 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.36685 0.27880 0.38086 -0.05864 -0.22404 71 4YY -0.71382 -0.03651 -0.06832 -0.03064 0.46984 72 4ZZ 0.32867 -0.23843 -0.26740 0.06428 -0.24405 73 4XY -0.31164 0.27346 -0.53259 0.15298 0.26371 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 0.00630 0.04842 0.04497 -0.00315 0.05003 77 2S -0.22052 0.37489 0.24952 -0.03269 0.21844 78 2PX -0.23583 -0.20183 0.36721 -0.15491 -0.23803 79 2PY -0.12306 -0.05758 -0.16496 0.02478 -0.02558 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.05098 -4.68739 -3.75104 0.20966 -3.57294 82 3PX 0.02834 -1.13830 0.96995 -0.55912 -1.40796 83 3PY 0.47076 -2.25423 -2.27861 0.34369 -1.84680 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.11752 -0.02208 0.06429 -0.05170 -0.48261 86 4YY 0.00052 -0.31413 -0.30445 0.06216 0.25832 87 4ZZ 0.04219 0.23577 0.20256 -0.01067 0.22007 88 4XY 0.13298 -0.49366 0.66099 -0.19665 -0.24358 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00420 -0.05687 -0.04101 -0.00233 -0.05601 92 2S -0.01996 -0.36520 -0.42883 0.02613 -0.22205 93 2PX 0.00743 -0.12927 0.18863 -0.04658 -0.23717 94 2PY -0.10784 0.00693 0.12434 -0.04306 -0.11796 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.64669 4.55816 3.26688 -0.32686 3.76190 97 3PX -0.74109 -2.40940 -0.94288 -0.52322 -2.19885 98 3PY -0.58528 1.14491 2.29204 -0.56483 0.77594 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.31857 0.54531 -0.37241 0.18242 0.37621 101 4YY -0.39219 -0.17975 0.53663 -0.16876 -0.11367 102 4ZZ -0.02791 -0.28608 -0.18489 -0.02029 -0.25358 103 4XY 0.42926 -0.18502 -0.17104 0.06581 0.25101 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.03100 0.05511 0.06470 0.01911 0.04840 107 2S 0.09827 0.44331 0.28496 0.10586 0.33888 108 2PX 0.04198 0.00547 0.15204 0.01288 0.02546 109 2PY -0.17580 -0.14420 0.10342 -0.05766 -0.02818 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -1.17729 -4.21716 -4.48431 -0.50796 -3.77029 112 3PX 1.05749 2.66368 2.11909 0.37272 2.32345 113 3PY -1.53189 0.37429 0.97417 -1.15853 -0.22951 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.12048 -0.14900 -0.35235 -0.06439 -0.27866 116 4YY 0.02571 -0.07016 -0.10787 0.00921 0.04616 117 4ZZ 0.17963 0.27272 0.33775 0.10776 0.22602 118 4XY 0.75191 0.04801 -0.12128 0.20434 0.22120 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.10515 0.00073 0.15115 0.04716 0.01554 122 2S -0.12993 -0.66051 -0.62112 0.00078 -0.51110 123 10 H 1S 0.23734 -0.12012 0.00752 0.03427 0.09403 124 2S -0.02503 0.64309 0.53059 0.01508 0.45681 125 11 H 1S 0.03023 0.18603 -0.02550 0.02315 -0.14067 126 2S 0.10568 -0.60026 -0.42945 0.05028 -0.41144 127 12 H 1S -0.07385 -0.09308 0.03214 -0.02803 0.07161 128 2S -0.24328 0.67230 0.47776 -0.11340 0.45020 129 13 H 1S 0.07895 0.09053 0.00502 0.02152 0.01010 130 2S 0.05286 -0.72676 -0.45329 0.17674 -0.47942 131 14 O 1S 0.00671 0.00256 -0.00385 -0.02216 -0.00625 132 2S 0.09016 0.34843 -0.33713 -0.78040 -0.10793 133 2PX 0.00623 0.12290 -0.05322 0.21114 -0.06155 134 2PY 0.03733 -0.05914 0.09684 -0.18270 0.05496 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S -0.62040 -0.76745 0.76724 2.88345 0.24537 137 3PX -0.16616 -0.49085 0.14050 1.31788 0.28755 138 3PY 0.14975 0.03899 -0.45066 -1.21640 0.18220 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.01520 -0.28812 -0.06300 0.54057 0.42467 141 4YY -0.02032 0.18856 0.18878 0.39304 -0.48100 142 4ZZ 0.00897 0.13175 -0.16005 -0.55385 -0.03635 143 4XY 0.18191 0.13681 -0.12159 -1.19063 0.10952 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S -0.00049 -0.06807 0.07835 0.02221 0.01986 147 2S 0.04958 0.12360 -0.03029 0.04603 -0.09619 148 16 H 1S -0.07242 0.02557 -0.00326 -0.01663 -0.08350 149 2S -0.00055 -0.04591 0.02985 0.03148 0.04697 150 17 H 1S -0.07242 0.02557 -0.00326 -0.01663 -0.08350 151 2S -0.00055 -0.04591 0.02985 0.03148 0.04697 141 142 143 144 145 V V V V V Eigenvalues -- 3.14654 3.41135 3.95574 4.07584 4.10351 1 1 C 1S 0.03042 0.01517 0.09655 -0.02729 0.03408 2 2S -0.16418 -0.11573 -0.44346 0.21399 -0.22242 3 2PX 0.16056 0.04134 0.06838 -0.01236 0.01906 4 2PY 0.03719 0.03064 0.03208 -0.00465 0.00232 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.09791 0.06713 -0.84669 -0.10975 -0.04999 7 3PX 0.07155 -0.01699 -0.00510 0.08642 -0.03673 8 3PY 0.22246 -0.00004 0.36767 0.09522 -0.08633 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.20695 0.00549 0.24813 -0.09785 0.10708 11 4YY 0.21067 0.04104 0.28288 -0.12860 0.14797 12 4ZZ 0.14095 0.08031 0.38988 -0.10863 0.13088 13 4XY -0.14285 -0.09180 -0.12576 -0.00062 0.00554 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 -0.01542 0.02282 0.23060 -0.03719 0.05514 17 2S -0.22445 -0.23957 -1.86684 0.18979 -0.22726 18 2PX 0.20441 0.04714 -0.07577 0.00727 -0.03593 19 2PY -0.15071 0.15004 0.07088 -0.04397 0.04631 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.62809 -0.65833 -1.86681 -0.64433 0.34395 22 3PX 0.07770 -0.07211 1.73519 0.58936 -0.40051 23 3PY -0.56906 0.17465 -1.23617 -0.05407 0.28109 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.43399 0.32809 1.09937 -0.15232 0.19866 26 4YY -0.44421 -0.23922 1.04420 -0.07536 0.14820 27 4ZZ 0.00541 0.09624 1.02164 -0.10834 0.16693 28 4XY 0.61016 -0.00978 -0.14403 0.02722 -0.03942 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 -0.00213 0.05422 0.14917 -0.12313 0.10219 32 2S 0.06704 0.10925 -0.96778 0.86932 -0.63447 33 2PX -0.30301 0.02134 0.02513 0.02855 -0.16360 34 2PY 0.13046 0.14289 -0.06845 -0.08875 0.01358 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.22304 -3.55554 0.00517 0.08536 -0.15079 37 3PX -1.37863 0.51241 -1.36157 -0.38908 0.33285 38 3PY -0.43483 2.24863 -0.22909 0.58088 -0.10407 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.28797 -0.67493 0.64564 -0.42275 0.43294 41 4YY -0.27653 0.46159 0.47156 -0.46745 0.33252 42 4ZZ -0.01672 0.22724 0.61127 -0.47373 0.39644 43 4XY 0.89545 0.32667 -0.05192 -0.03152 0.11118 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 0.01384 -0.07317 0.03995 -0.11821 -0.16364 47 2S -0.00131 -0.03321 -0.21395 0.83417 1.03944 48 2PX -0.28342 0.06403 -0.06699 0.02779 -0.10638 49 2PY -0.17982 -0.07164 -0.05196 -0.05679 -0.10749 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.93379 3.81404 -0.88769 0.20941 0.37997 52 3PX -0.98464 1.58335 -0.75009 -0.09094 0.14128 53 3PY -0.29344 -1.43075 -0.09945 -0.20838 0.23081 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.55036 0.00743 0.01449 -0.45296 -0.70617 56 4YY 0.40980 0.15967 0.19010 -0.40856 -0.53826 57 4ZZ 0.06673 -0.30376 0.15675 -0.45196 -0.64165 58 4XY -0.05103 0.66721 -0.04801 0.03373 -0.01291 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 -0.01253 0.07093 -0.00913 -0.17273 -0.28747 62 2S -0.09536 0.03956 0.04585 1.21421 1.74540 63 2PX 0.06170 -0.09188 -0.00904 0.05490 -0.02212 64 2PY -0.24168 -0.04698 -0.01406 -0.02274 -0.00089 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.88702 -3.79907 0.19337 0.06933 1.03343 67 3PX 0.72844 -2.00979 0.30662 -0.12577 0.15048 68 3PY -0.64198 -0.65996 -0.20430 -0.11588 0.12866 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.15841 0.36454 -0.02226 -0.66178 -1.07711 71 4YY -0.13034 -0.54916 -0.06370 -0.65062 -1.04033 72 4ZZ -0.05087 0.29605 -0.02793 -0.66991 -1.11648 73 4XY -0.30750 0.38888 -0.03138 -0.05061 -0.00597 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 0.01372 -0.07143 -0.00845 -0.22634 -0.15254 77 2S 0.04209 -0.05290 0.06548 1.48868 0.96946 78 2PX 0.17204 0.02038 0.01107 0.04072 -0.15761 79 2PY -0.04655 0.09481 -0.00993 0.04082 0.01728 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.71192 3.78315 -0.25816 0.65831 0.30147 82 3PX 0.78126 0.43432 0.14719 0.04931 0.06694 83 3PY -0.65936 2.05922 -0.10671 0.09044 -0.08833 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.01070 0.60376 -0.03670 -0.77702 -0.62793 86 4YY -0.04126 -0.41708 -0.03524 -0.87615 -0.54257 87 4ZZ 0.06062 -0.29792 -0.03609 -0.87440 -0.59477 88 4XY 0.33985 -0.25379 0.01591 0.00083 -0.11378 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.01718 0.07007 -0.01870 -0.24056 0.12200 92 2S 0.03840 0.04315 0.10396 1.65002 -0.77489 93 2PX 0.09960 0.07407 0.00072 -0.03944 -0.12484 94 2PY 0.22934 -0.06304 -0.00572 0.01782 -0.10269 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 1.00283 -3.74888 0.16462 0.16478 -0.11435 97 3PX 0.44442 1.57258 0.03065 0.18225 0.02566 98 3PY 1.06776 -1.37436 0.10866 -0.15836 0.15903 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.31524 -0.03647 -0.06293 -0.90840 0.57891 101 4YY 0.39882 -0.14330 -0.06627 -0.91364 0.36908 102 4ZZ -0.07864 0.29220 -0.07356 -0.93802 0.47841 103 4XY 0.11576 -0.63965 0.00668 0.04172 0.01794 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00466 -0.07082 -0.00728 -0.21010 0.26418 107 2S 0.09930 -0.03204 0.07533 1.37403 -1.60649 108 2PX -0.18693 -0.10472 0.03997 -0.03271 -0.04145 109 2PY 0.36128 -0.02093 -0.03281 -0.03958 -0.02113 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.57072 3.70696 0.45317 1.03429 -1.09413 112 3PX -0.13936 -2.00039 -0.01323 -0.30093 0.25658 113 3PY 1.43555 -0.65042 0.34283 -0.00573 0.11260 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.42029 -0.35868 -0.08937 -0.81410 1.00367 116 4YY -0.36898 0.54009 -0.05787 -0.72077 0.98689 117 4ZZ 0.01192 -0.29318 -0.02917 -0.80575 1.02158 118 4XY -0.46316 -0.39853 0.06179 0.00046 -0.00511 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.06435 0.26176 -0.01917 0.10584 -0.11844 122 2S 0.02333 0.34407 -0.06456 -0.08583 0.11081 123 10 H 1S 0.04086 -0.25077 0.00913 0.10435 -0.04813 124 2S 0.04553 -0.34354 -0.00482 -0.24811 0.10645 125 11 H 1S -0.05739 0.24845 0.00792 0.11036 0.05622 126 2S -0.09402 0.34958 -0.01255 -0.15762 -0.13046 127 12 H 1S 0.02200 -0.25545 0.02701 0.08335 0.11780 128 2S 0.08851 -0.34812 0.05148 -0.17637 -0.16348 129 13 H 1S -0.02622 0.25842 -0.00305 0.07890 0.05097 130 2S -0.09057 0.36499 -0.19045 -0.08538 -0.12186 131 14 O 1S 0.00937 0.01501 -0.42604 -0.08728 0.08545 132 2S 0.04379 -0.05460 -0.47463 -0.08340 0.09641 133 2PX 0.15984 -0.00554 -0.25029 -0.00756 0.00720 134 2PY -0.10930 0.03130 0.22269 0.00971 -0.00769 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.15995 -0.06230 5.54621 1.24086 -1.21549 137 3PX 0.28057 0.06561 0.83411 0.19492 -0.24752 138 3PY 0.11642 0.04186 -0.76279 -0.23023 0.21881 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.52021 0.18805 -1.39611 -0.27048 0.24073 141 4YY -0.26613 -0.07866 -1.40601 -0.26424 0.24953 142 4ZZ 0.00349 0.02728 -1.44680 -0.28497 0.29907 143 4XY -0.14127 0.02297 -0.06236 -0.05517 0.06913 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S -0.08941 -0.01019 0.00249 0.02298 -0.01938 147 2S -0.05665 -0.01572 -0.02611 -0.06006 0.06339 148 16 H 1S -0.00248 -0.02427 -0.04706 0.01546 -0.01319 149 2S -0.00180 0.01357 0.21982 -0.01497 0.02570 150 17 H 1S -0.00248 -0.02427 -0.04706 0.01546 -0.01319 151 2S -0.00180 0.01357 0.21982 -0.01497 0.02570 146 147 148 149 150 V V V V V Eigenvalues -- 4.12396 4.22108 4.31035 4.33549 4.49097 1 1 C 1S 0.02170 -0.42516 -0.12802 0.06258 0.19034 2 2S -0.04461 2.43421 0.70254 -0.28549 -0.99302 3 2PX -0.00107 0.02672 0.04537 -0.01761 -0.09028 4 2PY -0.00203 0.04514 0.00980 -0.00217 -0.01305 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.51192 1.83979 1.06443 -0.89745 -2.18628 7 3PX 0.12052 0.04127 -0.13889 0.15131 0.36104 8 3PY 0.20374 0.24865 -0.16726 0.29745 0.47368 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.07399 -1.56477 -0.55734 0.28599 0.92928 11 4YY 0.04369 -1.65126 -0.46529 0.19388 0.67990 12 4ZZ 0.07497 -1.62910 -0.47497 0.21789 0.65434 13 4XY -0.01906 -0.05581 -0.01274 -0.01040 0.02695 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 -0.00832 -0.16399 0.11169 -0.09352 -0.33893 17 2S -0.09807 0.61622 -0.47437 0.27622 1.62175 18 2PX -0.03025 0.13199 -0.02513 0.00474 0.09907 19 2PY -0.07314 0.02057 0.09572 -0.09277 -0.11371 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.89017 -0.79348 0.24325 -0.69846 0.50730 22 3PX 1.07706 1.27516 -0.96504 1.43573 2.24630 23 3PY -0.31481 -1.27206 0.36050 -0.59595 -1.08121 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.02405 -0.37538 0.50540 -0.37088 -1.46742 26 4YY 0.14646 -0.65405 0.32908 -0.19281 -1.41898 27 4ZZ 0.02712 -0.50922 0.35368 -0.26630 -1.09402 28 4XY 0.01088 0.14132 -0.02085 0.02919 0.03677 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 -0.22140 0.05613 0.14950 -0.19554 0.08818 32 2S 1.40566 -0.30295 -0.87436 1.16912 -0.65195 33 2PX -0.05975 0.05963 -0.16460 -0.07950 0.04085 34 2PY -0.03153 0.08485 -0.05638 0.11177 0.11485 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.29614 -0.42427 -0.77489 0.91308 -0.02374 37 3PX -0.79515 -1.41299 0.86598 -0.95268 -1.76837 38 3PY 0.51273 -0.03246 -0.14705 0.20035 -0.18087 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.74992 0.15070 0.76562 -0.89730 0.29716 41 4YY -0.90846 0.28414 0.53405 -0.82209 0.60852 42 4ZZ -0.86036 0.23631 0.55795 -0.72648 0.35034 43 4XY 0.04543 0.10002 0.05580 0.13540 0.08845 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 -0.27672 0.05050 -0.26724 -0.07589 0.04017 47 2S 1.70046 -0.22004 1.56827 0.42434 -0.09114 48 2PX 0.01357 -0.03236 -0.10568 0.07828 -0.06165 49 2PY 0.06013 -0.03960 0.08991 0.15468 -0.07430 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.66934 -0.91122 1.86033 0.25386 -1.71121 52 3PX -0.16125 -0.57956 0.42352 -0.31200 -0.81616 53 3PY -0.43933 -0.32241 0.09265 -0.62056 -0.03905 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -1.01370 0.09311 -1.14759 -0.22604 0.03373 56 4YY -1.08339 0.24270 -1.19100 -0.42102 0.21809 57 4ZZ -1.06812 0.19575 -1.00246 -0.27636 0.13994 58 4XY -0.00943 0.03192 -0.12478 -0.02322 0.04289 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 -0.05121 -0.03803 0.11295 0.25475 -0.12703 62 2S 0.37208 0.25550 -0.68122 -1.44153 0.66054 63 2PX -0.06475 -0.02668 0.01715 0.14292 -0.10750 64 2PY 0.18974 -0.01737 0.17783 0.00930 0.03342 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.14203 -0.08864 -0.48835 -2.00829 1.45809 67 3PX 0.01754 0.07231 -0.06532 -0.37596 0.70256 68 3PY -0.31470 -0.19252 -0.04807 -0.30376 -0.10064 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.28823 -0.14391 0.39837 1.03862 -0.51370 71 4YY -0.13884 -0.22830 0.61910 1.15845 -0.63154 72 4ZZ -0.19920 -0.14228 0.42164 0.94674 -0.44812 73 4XY 0.11326 0.00303 0.07266 -0.10570 0.09321 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 0.22062 -0.01357 0.15220 -0.18889 0.17520 77 2S -1.35988 0.03007 -0.86733 1.07102 -0.95263 78 2PX -0.07092 -0.02236 0.15565 0.09911 0.04921 79 2PY 0.06826 -0.00591 0.05357 -0.13029 0.11110 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.52051 0.32091 -1.10015 1.47485 -1.86231 82 3PX 0.17686 0.17950 -0.28404 0.09209 0.04332 83 3PY 0.02154 0.23078 -0.25672 0.43401 -0.60896 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.84917 -0.03791 0.74475 -0.85634 0.91520 86 4YY 0.86887 -0.03741 0.56434 -0.78305 0.68294 87 4ZZ 0.85972 -0.04689 0.56617 -0.69851 0.62643 88 4XY -0.06574 -0.02553 0.07473 0.12515 -0.03759 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.19252 0.07533 -0.26497 -0.04316 -0.15305 92 2S -1.09903 -0.32340 1.51998 0.31076 0.83467 93 2PX 0.04391 -0.03425 0.12430 -0.09623 0.09459 94 2PY 0.10214 -0.02957 -0.06674 -0.16168 -0.06709 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -1.00439 -0.99640 1.90677 -0.11035 1.58181 97 3PX 0.25636 0.32310 -0.42348 0.33528 -0.22143 98 3PY -0.25874 -0.38394 0.28951 0.02779 0.36361 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.62975 0.26522 -1.14432 -0.10361 -0.71915 101 4YY 0.78032 0.19516 -1.12874 -0.34563 -0.70379 102 4ZZ 0.74099 0.28022 -0.98551 -0.16661 -0.55037 103 4XY -0.00546 -0.01810 -0.11334 -0.01846 -0.14138 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.07795 0.04932 0.08872 0.25317 0.09720 107 2S 0.42529 -0.35095 -0.48215 -1.52428 -0.48825 108 2PX -0.04474 -0.00182 0.00168 -0.15269 -0.01417 109 2PY 0.17841 0.07929 -0.19147 0.04094 -0.05641 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 1.16121 1.04894 -1.20924 -0.70145 -0.24636 112 3PX -0.46822 -0.50721 0.38859 -0.18333 -0.05794 113 3PY -0.02092 -0.12337 0.12901 0.13630 0.57891 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.21039 0.16202 0.29340 1.05986 0.28245 116 4YY -0.35237 0.25604 0.46390 1.20341 0.53116 117 4ZZ -0.28927 0.21360 0.32200 0.95590 0.36221 118 4XY -0.10375 -0.01547 0.08024 -0.11708 -0.00214 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.03296 -0.00025 -0.03962 -0.07387 -0.02494 122 2S 0.07167 0.19708 -0.02784 0.31577 0.12159 123 10 H 1S -0.08446 -0.03848 0.09420 0.00384 0.03442 124 2S 0.04394 -0.07866 -0.11784 -0.10482 -0.06825 125 11 H 1S -0.07901 0.02466 -0.05637 0.07112 -0.05278 126 2S 0.17384 0.05431 0.06336 -0.06795 0.03567 127 12 H 1S 0.03016 0.02384 -0.04247 -0.07345 0.05616 128 2S -0.05565 -0.02552 0.08204 0.13157 0.02864 129 13 H 1S 0.13863 0.02974 0.06082 0.06215 0.03069 130 2S -0.16768 -0.03128 -0.20264 -0.02955 -0.07736 131 14 O 1S -0.15946 -0.23034 0.11639 -0.18644 -0.21770 132 2S -0.18356 -0.30197 0.19481 -0.29857 -0.44034 133 2PX -0.04790 0.00185 0.00451 -0.02845 0.05543 134 2PY 0.03966 0.01757 -0.00117 0.03000 -0.03894 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 2.29531 3.55344 -1.88574 2.96487 3.87657 137 3PX 0.34392 0.71066 -0.39522 0.52718 0.85523 138 3PY -0.37881 -0.56126 0.38991 -0.55835 -0.85011 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX -0.51350 -0.61039 0.31458 -0.54868 -0.48897 141 4YY -0.50107 -0.73140 0.30648 -0.54182 -0.53278 142 4ZZ -0.51814 -0.77049 0.41907 -0.63429 -0.81384 143 4XY -0.06669 -0.16294 0.12192 -0.13108 -0.28223 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.01296 0.11531 0.00939 0.00615 -0.00056 147 2S -0.03678 -0.49675 -0.09788 -0.00921 0.11797 148 16 H 1S 0.01039 0.09793 0.00830 0.01088 0.02369 149 2S 0.04560 -0.41915 -0.13839 0.09199 0.22812 150 17 H 1S 0.01039 0.09793 0.00830 0.01088 0.02369 151 2S 0.04560 -0.41915 -0.13839 0.09199 0.22812 151 V Eigenvalues -- 4.70632 1 1 C 1S -0.06777 2 2S 0.37108 3 2PX 0.05387 4 2PY 0.00328 5 2PZ 0.00000 6 3S 0.81453 7 3PX -0.15385 8 3PY -0.12479 9 3PZ 0.00000 10 4XX -0.37590 11 4YY -0.25288 12 4ZZ -0.22282 13 4XY -0.02632 14 4XZ 0.00000 15 4YZ 0.00000 16 2 C 1S 0.17130 17 2S -0.93211 18 2PX -0.07008 19 2PY -0.00120 20 2PZ 0.00000 21 3S -0.28166 22 3PX -0.71529 23 3PY 0.23602 24 3PZ 0.00000 25 4XX 0.78555 26 4YY 0.87409 27 4ZZ 0.55411 28 4XY -0.00490 29 4XZ 0.00000 30 4YZ 0.00000 31 3 C 1S -0.26313 32 2S 1.36327 33 2PX 0.00795 34 2PY 0.08568 35 2PZ 0.00000 36 3S 3.66154 37 3PX 0.27880 38 3PY -1.47534 39 3PZ 0.00000 40 4XX -1.29001 41 4YY -1.18815 42 4ZZ -0.91497 43 4XY 0.03382 44 4XZ 0.00000 45 4YZ 0.00000 46 4 C 1S 0.20102 47 2S -0.98684 48 2PX 0.13936 49 2PY -0.09105 50 2PZ 0.00000 51 3S -3.03068 52 3PX -0.85644 53 3PY 1.02581 54 3PZ 0.00000 55 4XX 0.94463 56 4YY 0.92533 57 4ZZ 0.68072 58 4XY 0.17601 59 4XZ 0.00000 60 4YZ 0.00000 61 5 C 1S -0.17780 62 2S 0.81414 63 2PX -0.12290 64 2PY -0.06566 65 2PZ 0.00000 66 3S 3.14415 67 3PX 1.21055 68 3PY 0.49958 69 3PZ 0.00000 70 4XX -0.68236 71 4YY -0.91590 72 4ZZ -0.60018 73 4XY 0.08301 74 4XZ 0.00000 75 4YZ 0.00000 76 6 C 1S 0.16785 77 2S -0.75345 78 2PX 0.02202 79 2PY 0.12673 80 2PZ 0.00000 81 3S -3.04092 82 3PX -0.32633 83 3PY -1.28172 84 3PZ 0.00000 85 4XX 0.86454 86 4YY 0.62924 87 4ZZ 0.56604 88 4XY -0.06351 89 4XZ 0.00000 90 4YZ 0.00000 91 7 C 1S -0.17533 92 2S 0.79242 93 2PX 0.09576 94 2PY -0.09110 95 2PZ 0.00000 96 3S 3.13830 97 3PX -1.06610 98 3PY 0.89083 99 3PZ 0.00000 100 4XX -0.75748 101 4YY -0.80174 102 4ZZ -0.58958 103 4XY -0.14856 104 4XZ 0.00000 105 4YZ 0.00000 106 8 C 1S 0.19177 107 2S -0.90319 108 2PX -0.15581 109 2PY -0.03766 110 2PZ 0.00000 111 3S -3.59173 112 3PX 1.46230 113 3PY 0.26865 114 3PZ 0.00000 115 4XX 0.79017 116 4YY 0.96968 117 4ZZ 0.64257 118 4XY -0.11623 119 4XZ 0.00000 120 4YZ 0.00000 121 9 H 1S -0.08527 122 2S -0.15453 123 10 H 1S 0.07946 124 2S 0.14793 125 11 H 1S -0.07148 126 2S -0.13538 127 12 H 1S 0.07010 128 2S 0.12013 129 13 H 1S -0.09896 130 2S -0.11233 131 14 O 1S 0.04651 132 2S 0.12086 133 2PX -0.06148 134 2PY 0.04295 135 2PZ 0.00000 136 3S -0.98279 137 3PX -0.26488 138 3PY 0.27365 139 3PZ 0.00000 140 4XX 0.03266 141 4YY 0.06917 142 4ZZ 0.20753 143 4XY 0.11508 144 4XZ 0.00000 145 4YZ 0.00000 146 15 H 1S -0.00302 147 2S -0.06446 148 16 H 1S -0.01256 149 2S -0.07213 150 17 H 1S -0.01256 151 2S -0.07213 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05141 2 2S -0.05287 0.29928 3 2PX -0.00058 0.00121 0.39689 4 2PY -0.00239 0.00662 -0.01231 0.41123 5 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.40365 6 3S -0.19818 0.30862 -0.08627 -0.01899 -0.00000 7 3PX 0.00504 -0.00345 0.21038 0.00049 0.00000 8 3PY 0.00089 0.00346 -0.00884 0.19757 -0.00000 9 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.19527 10 4XX -0.01690 -0.00413 -0.01084 -0.01005 0.00000 11 4YY -0.01885 0.00051 0.00049 0.02310 -0.00000 12 4ZZ -0.01915 0.00089 0.01555 -0.01120 0.00000 13 4XY 0.00105 -0.00223 -0.01302 0.00034 -0.00000 14 4XZ -0.00000 0.00000 0.00000 -0.00000 0.01755 15 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.01494 16 2 C 1S 0.01257 -0.02435 0.06874 0.02477 -0.00000 17 2S -0.02374 0.04201 -0.14883 -0.05265 0.00000 18 2PX -0.05894 0.11084 -0.27983 -0.10753 0.00000 19 2PY -0.02336 0.04567 -0.10862 -0.02654 -0.00000 20 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.05017 21 3S -0.00085 0.01811 -0.13262 -0.04630 0.00000 22 3PX 0.00375 0.00644 -0.01769 -0.02490 0.00000 23 3PY 0.00873 -0.00984 0.01850 0.00693 -0.00000 24 3PZ -0.00000 0.00000 -0.00000 -0.00000 0.01083 25 4XX -0.00754 0.01315 -0.00861 -0.00818 0.00000 26 4YY 0.00383 -0.00832 0.01478 0.01194 -0.00000 27 4ZZ 0.00108 -0.00256 0.00365 0.00128 0.00000 28 4XY -0.00443 0.00808 -0.01327 0.00774 -0.00000 29 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.01348 30 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00155 31 3 C 1S -0.00526 0.01065 -0.01809 -0.01268 0.00000 32 2S 0.01001 -0.02062 0.03671 0.02731 -0.00000 33 2PX 0.00838 -0.01750 0.02876 0.02071 -0.00000 34 2PY 0.01917 -0.03987 0.07247 0.04093 -0.00000 35 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.02133 36 3S 0.03326 -0.06850 0.13124 0.08359 -0.00000 37 3PX 0.00161 -0.00580 -0.04567 0.00435 -0.00000 38 3PY 0.01436 -0.02458 0.07787 0.02915 -0.00000 39 3PZ -0.00000 0.00000 -0.00000 -0.00000 -0.01555 40 4XX -0.00081 0.00133 -0.00360 -0.00218 0.00000 41 4YY 0.00027 -0.00019 0.00033 -0.00038 -0.00000 42 4ZZ -0.00042 0.00073 -0.00050 -0.00042 -0.00000 43 4XY -0.00085 0.00146 -0.00458 -0.00418 0.00000 44 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00119 45 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00173 46 4 C 1S 0.00118 -0.00285 0.00586 0.00476 -0.00000 47 2S -0.00296 0.00567 -0.01207 -0.01027 0.00000 48 2PX -0.00738 0.01497 -0.03408 -0.01795 0.00000 49 2PY -0.00254 0.00361 -0.01167 -0.00872 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01139 51 3S -0.00367 0.00720 -0.04957 -0.03417 0.00000 52 3PX -0.00978 0.02144 -0.06605 -0.01676 -0.00000 53 3PY -0.00273 0.00662 -0.02016 0.00273 -0.00000 54 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.01228 55 4XX -0.00012 0.00036 -0.00094 -0.00055 -0.00000 56 4YY 0.00036 -0.00086 0.00148 0.00121 -0.00000 57 4ZZ -0.00004 -0.00020 0.00028 0.00015 0.00000 58 4XY 0.00044 -0.00085 0.00155 0.00151 -0.00000 59 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00110 60 4YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00072 61 5 C 1S -0.00075 0.00130 -0.00316 -0.00253 0.00000 62 2S 0.00172 -0.00357 0.00688 0.00522 -0.00000 63 2PX 0.00124 -0.00271 0.00354 0.00229 0.00000 64 2PY 0.00283 -0.00441 0.01313 0.00864 -0.00000 65 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.00898 66 3S 0.00181 -0.00011 0.00744 0.01975 -0.00000 67 3PX 0.00229 -0.00374 0.01505 0.00418 0.00000 68 3PY 0.00014 0.00111 -0.00164 0.01132 -0.00000 69 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.00953 70 4XX -0.00019 0.00036 -0.00103 -0.00051 0.00000 71 4YY -0.00001 0.00010 0.00027 0.00002 0.00000 72 4ZZ -0.00004 -0.00005 -0.00011 -0.00011 0.00000 73 4XY -0.00033 0.00071 -0.00138 -0.00080 0.00000 74 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00015 75 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00064 76 6 C 1S -0.00051 0.00129 -0.00055 -0.00149 0.00000 77 2S 0.00118 -0.00285 0.00112 0.00345 -0.00000 78 2PX 0.00054 -0.00071 -0.00405 0.00364 -0.00000 79 2PY 0.00124 -0.00287 0.00159 0.00261 -0.00000 80 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.01156 81 3S 0.00051 -0.00284 0.00288 0.00405 -0.00000 82 3PX 0.00124 -0.00187 0.00627 0.00074 0.00000 83 3PY -0.00044 -0.00131 -0.00071 -0.00038 -0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00000 0.00967 85 4XX -0.00004 0.00008 -0.00017 -0.00010 -0.00000 86 4YY -0.00005 0.00013 0.00027 -0.00022 0.00000 87 4ZZ -0.00001 0.00003 0.00002 -0.00000 -0.00000 88 4XY -0.00009 0.00021 0.00021 -0.00044 0.00000 89 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00038 90 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00006 91 7 C 1S 0.00010 -0.00070 -0.00226 0.00210 -0.00000 92 2S -0.00057 0.00089 0.00538 -0.00406 0.00000 93 2PX -0.00057 0.00106 0.00364 -0.00288 0.00000 94 2PY -0.00075 0.00221 0.00857 -0.00815 0.00000 95 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00476 96 3S 0.00263 0.00228 0.01426 -0.01184 0.00000 97 3PX -0.00056 0.00139 0.01696 -0.00570 0.00000 98 3PY 0.00269 -0.00038 0.01058 -0.00518 0.00000 99 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.00651 100 4XX 0.00007 -0.00030 -0.00034 0.00046 -0.00000 101 4YY -0.00000 0.00026 -0.00033 -0.00017 0.00000 102 4ZZ -0.00008 -0.00014 0.00004 0.00020 0.00000 103 4XY 0.00022 -0.00044 -0.00009 0.00062 -0.00000 104 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00051 105 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00113 106 8 C 1S -0.00143 0.00335 0.00128 -0.00724 0.00000 107 2S 0.00311 -0.00714 -0.00394 0.01606 -0.00000 108 2PX 0.00422 -0.01127 -0.01489 0.01409 -0.00000 109 2PY 0.00391 -0.00957 -0.00097 0.02017 -0.00000 110 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.01960 111 3S 0.00033 -0.00287 0.01651 0.02781 -0.00000 112 3PX 0.00515 -0.01178 -0.03020 0.02157 -0.00000 113 3PY 0.00221 0.00231 0.02094 -0.00407 0.00000 114 3PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00654 115 4XX -0.00014 0.00034 -0.00336 0.00049 -0.00000 116 4YY 0.00006 -0.00051 0.00325 -0.00051 0.00000 117 4ZZ -0.00018 0.00029 0.00006 -0.00038 0.00000 118 4XY -0.00033 0.00036 -0.00152 -0.00123 0.00000 119 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00130 120 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00043 121 9 H 1S 0.00198 -0.00648 -0.01365 0.00836 -0.00000 122 2S -0.00242 0.00326 -0.00169 -0.01425 0.00000 123 10 H 1S -0.00058 0.00098 -0.00041 -0.00102 0.00000 124 2S -0.00033 0.00138 -0.00683 0.00038 -0.00000 125 11 H 1S -0.00047 0.00089 0.00117 -0.00137 0.00000 126 2S -0.00082 0.00153 0.00181 -0.00338 0.00000 127 12 H 1S -0.00151 0.00293 -0.00670 -0.00319 0.00000 128 2S -0.00193 0.00413 -0.00862 -0.00608 0.00000 129 13 H 1S -0.00070 0.00070 -0.00294 -0.00346 0.00000 130 2S -0.00666 0.01335 -0.03534 -0.00810 -0.00000 131 14 O 1S -0.00260 0.00515 -0.01088 0.00452 -0.00000 132 2S 0.00672 -0.01330 0.03066 -0.01214 0.00000 133 2PX 0.02926 -0.05891 0.11302 0.00614 0.00000 134 2PY 0.01565 -0.03350 0.04674 0.00001 0.00000 135 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.04699 136 3S 0.00258 -0.00334 0.03145 -0.02508 0.00000 137 3PX 0.02007 -0.04122 0.08616 0.00245 0.00000 138 3PY 0.01414 -0.03140 0.04824 0.00611 0.00000 139 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.04098 140 4XX -0.00005 -0.00026 -0.00371 -0.00133 0.00000 141 4YY 0.00043 -0.00050 0.00303 0.00226 -0.00000 142 4ZZ -0.00007 -0.00042 0.00120 -0.00115 -0.00000 143 4XY -0.00041 0.00066 -0.00062 0.00067 -0.00000 144 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00003 145 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00118 146 15 H 1S -0.05442 0.10621 -0.00495 0.26725 -0.00000 147 2S -0.00477 0.01986 0.01980 0.21356 -0.00000 148 16 H 1S -0.05285 0.10121 0.13067 -0.08870 0.21268 149 2S -0.00486 0.01954 0.10599 -0.06701 0.17131 150 17 H 1S -0.05285 0.10121 0.13067 -0.08870 -0.21268 151 2S -0.00486 0.01954 0.10599 -0.06701 -0.17131 6 7 8 9 10 6 3S 0.40482 7 3PX -0.07130 0.12012 8 3PY -0.01228 0.00173 0.09940 9 3PZ -0.00000 0.00000 -0.00000 0.09618 10 4XX -0.00253 -0.00487 -0.00421 0.00000 0.00100 11 4YY 0.00038 0.00050 0.01088 -0.00000 -0.00052 12 4ZZ 0.00068 0.00762 -0.00548 0.00000 -0.00004 13 4XY -0.00007 -0.00655 0.00037 -0.00000 0.00034 14 4XZ -0.00000 0.00000 -0.00000 0.00859 0.00000 15 4YZ -0.00000 -0.00000 -0.00000 -0.00708 0.00000 16 2 C 1S 0.00728 0.01474 -0.00388 0.00000 -0.00624 17 2S 0.00023 -0.04303 0.00048 -0.00000 0.01124 18 2PX 0.18662 -0.15798 -0.06870 0.00000 0.00603 19 2PY 0.07594 -0.06230 -0.00919 -0.00000 0.00749 20 2PZ -0.00000 0.00000 -0.00000 0.02086 -0.00000 21 3S 0.00004 -0.04419 0.00150 -0.00000 0.00759 22 3PX -0.02537 0.00507 -0.00714 0.00000 0.00284 23 3PY -0.02775 0.00998 -0.00608 0.00000 0.00022 24 3PZ 0.00000 -0.00000 0.00000 0.00300 -0.00000 25 4XX 0.02700 -0.00857 -0.00375 0.00000 -0.00006 26 4YY -0.02068 0.01034 0.00434 -0.00000 -0.00043 27 4ZZ 0.00033 0.00019 -0.00085 0.00000 -0.00052 28 4XY 0.01493 -0.00846 0.00299 -0.00000 -0.00036 29 4XZ -0.00000 0.00000 -0.00000 0.00625 0.00000 30 4YZ 0.00000 -0.00000 -0.00000 0.00190 0.00000 31 3 C 1S 0.02630 -0.01462 -0.00597 0.00000 0.00055 32 2S -0.04963 0.02776 0.01315 -0.00000 -0.00105 33 2PX -0.08253 0.04269 0.01675 -0.00000 -0.00120 34 2PY -0.11881 0.06342 0.02469 0.00000 -0.00149 35 2PZ 0.00000 -0.00000 -0.00000 -0.03301 0.00000 36 3S -0.17448 0.09445 0.03492 -0.00000 -0.00274 37 3PX 0.01405 -0.02976 -0.00535 -0.00000 -0.00058 38 3PY -0.08224 0.05343 0.00827 0.00000 -0.00156 39 3PZ 0.00000 -0.00000 -0.00000 -0.02265 0.00000 40 4XX 0.00457 -0.00322 -0.00218 0.00000 0.00007 41 4YY -0.00365 0.00200 0.00152 -0.00000 0.00019 42 4ZZ 0.00171 -0.00066 -0.00034 -0.00000 -0.00001 43 4XY 0.00153 -0.00225 -0.00212 0.00000 0.00024 44 4XZ 0.00000 0.00000 0.00000 0.00034 -0.00000 45 4YZ 0.00000 -0.00000 -0.00000 0.00117 -0.00000 46 4 C 1S -0.00657 0.00512 0.00333 -0.00000 -0.00029 47 2S 0.01504 -0.01102 -0.00779 0.00000 0.00058 48 2PX 0.07170 -0.04071 -0.01416 0.00000 0.00097 49 2PY 0.03652 -0.02025 -0.01483 0.00000 0.00079 50 2PZ -0.00000 0.00000 0.00000 -0.01393 -0.00000 51 3S 0.03360 -0.03772 -0.02902 0.00000 0.00183 52 3PX 0.08599 -0.05587 -0.01431 -0.00000 0.00008 53 3PY 0.04172 -0.02202 -0.00050 -0.00000 -0.00056 54 3PZ -0.00000 0.00000 0.00000 -0.01112 0.00000 55 4XX 0.00212 -0.00118 -0.00069 -0.00000 0.00003 56 4YY -0.00276 0.00157 0.00107 -0.00000 -0.00007 57 4ZZ -0.00084 0.00045 0.00017 0.00000 0.00000 58 4XY -0.00154 0.00087 0.00076 -0.00000 -0.00008 59 4XZ 0.00000 -0.00000 -0.00000 -0.00139 0.00000 60 4YZ 0.00000 -0.00000 -0.00000 -0.00091 0.00000 61 5 C 1S 0.00707 -0.00370 -0.00272 0.00000 0.00018 62 2S -0.01475 0.00758 0.00536 -0.00000 -0.00028 63 2PX -0.00203 0.00160 0.00453 -0.00000 -0.00010 64 2PY -0.04190 0.02146 0.01128 -0.00000 -0.00074 65 2PZ 0.00000 -0.00000 -0.00000 0.01294 0.00000 66 3S 0.00568 0.00305 0.01411 -0.00000 -0.00169 67 3PX -0.01084 0.00980 0.00433 -0.00000 -0.00012 68 3PY 0.00109 0.00055 0.00891 -0.00000 -0.00104 69 3PZ -0.00000 0.00000 -0.00000 0.01118 0.00000 70 4XX 0.00175 -0.00118 -0.00062 0.00000 0.00003 71 4YY -0.00029 0.00037 0.00015 0.00000 -0.00001 72 4ZZ 0.00004 -0.00009 -0.00018 0.00000 0.00001 73 4XY 0.00191 -0.00115 -0.00040 -0.00000 0.00003 74 4XZ -0.00000 0.00000 0.00000 0.00032 -0.00000 75 4YZ 0.00000 -0.00000 0.00000 -0.00096 -0.00000 76 6 C 1S 0.00166 0.00004 0.00042 -0.00000 0.00004 77 2S -0.00356 -0.00033 -0.00061 0.00000 -0.00011 78 2PX -0.01768 0.00202 -0.00067 0.00000 -0.00035 79 2PY -0.00221 -0.00185 0.00144 -0.00000 -0.00009 80 2PZ -0.00000 0.00000 -0.00000 0.01907 0.00000 81 3S -0.00828 0.00189 -0.00167 0.00000 -0.00018 82 3PX -0.01546 0.00663 -0.00096 0.00000 -0.00005 83 3PY -0.00377 -0.00026 0.00012 -0.00000 0.00023 84 3PZ -0.00000 0.00000 -0.00000 0.01479 0.00000 85 4XX 0.00028 -0.00024 -0.00022 0.00000 0.00001 86 4YY -0.00018 0.00046 0.00037 -0.00000 0.00001 87 4ZZ 0.00002 0.00004 0.00000 -0.00000 -0.00000 88 4XY -0.00011 0.00024 -0.00004 0.00000 0.00002 89 4XZ 0.00000 -0.00000 0.00000 -0.00039 -0.00000 90 4YZ 0.00000 -0.00000 -0.00000 0.00018 0.00000 91 7 C 1S 0.00060 -0.00156 -0.00120 0.00000 -0.00014 92 2S -0.00193 0.00391 0.00186 -0.00000 0.00029 93 2PX 0.01337 0.00015 0.00079 -0.00000 0.00025 94 2PY 0.00671 0.00373 0.00529 -0.00000 0.00061 95 2PZ -0.00000 -0.00000 -0.00000 -0.00106 -0.00000 96 3S -0.00209 0.00930 -0.00169 0.00000 -0.00030 97 3PX -0.00558 0.01135 -0.00112 0.00000 0.00009 98 3PY -0.00450 0.00676 0.00023 0.00000 -0.00010 99 3PZ 0.00000 -0.00000 -0.00000 -0.00150 0.00000 100 4XX -0.00027 -0.00034 -0.00027 -0.00000 -0.00003 101 4YY 0.00104 -0.00026 0.00013 0.00000 0.00000 102 4ZZ -0.00039 0.00010 -0.00002 0.00000 -0.00000 103 4XY -0.00076 -0.00018 -0.00015 0.00000 -0.00003 104 4XZ 0.00000 -0.00000 0.00000 -0.00081 -0.00000 105 4YZ -0.00000 -0.00000 0.00000 -0.00130 -0.00000 106 8 C 1S 0.00131 0.00132 -0.00087 0.00000 0.00036 107 2S -0.00159 -0.00447 0.00351 -0.00000 -0.00064 108 2PX -0.00003 -0.01778 -0.01061 0.00000 -0.00054 109 2PY -0.02515 0.00393 -0.00128 0.00000 -0.00132 110 2PZ 0.00000 -0.00000 0.00000 -0.02588 0.00000 111 3S -0.01031 0.01078 0.01192 -0.00000 -0.00061 112 3PX 0.00030 -0.02059 0.00379 -0.00000 -0.00039 113 3PY -0.01187 0.01544 -0.00335 0.00000 -0.00083 114 3PZ 0.00000 -0.00000 0.00000 -0.01464 0.00000 115 4XX 0.00330 -0.00307 -0.00097 0.00000 -0.00001 116 4YY -0.00362 0.00293 0.00057 0.00000 0.00001 117 4ZZ 0.00016 0.00016 0.00011 0.00000 0.00003 118 4XY 0.00175 -0.00151 -0.00102 0.00000 0.00005 119 4XZ -0.00000 0.00000 0.00000 0.00121 -0.00000 120 4YZ 0.00000 -0.00000 -0.00000 -0.00043 -0.00000 121 9 H 1S 0.00607 -0.01587 -0.01055 0.00000 -0.00059 122 2S 0.01559 -0.00982 -0.01821 0.00000 -0.00003 123 10 H 1S 0.00508 -0.00037 -0.00093 0.00000 0.00001 124 2S 0.00951 -0.00481 -0.00048 -0.00000 -0.00003 125 11 H 1S 0.00058 0.00222 0.00009 0.00000 0.00008 126 2S -0.00082 0.00350 0.00107 -0.00000 0.00019 127 12 H 1S 0.01031 -0.00656 -0.00425 0.00000 0.00019 128 2S 0.01504 -0.00908 -0.00584 0.00000 0.00037 129 13 H 1S -0.00013 -0.00061 -0.00414 0.00000 0.00025 130 2S 0.03924 -0.02420 -0.00603 -0.00000 0.00000 131 14 O 1S 0.00585 -0.00253 0.00612 -0.00000 -0.00099 132 2S -0.02153 0.01005 -0.01048 0.00000 0.00195 133 2PX -0.22825 0.11298 0.01898 0.00000 0.00836 134 2PY -0.12443 0.03685 -0.03693 0.00000 -0.00149 135 2PZ 0.00000 -0.00000 0.00000 -0.01412 0.00000 136 3S 0.00065 0.00372 -0.02505 0.00000 -0.00022 137 3PX -0.15360 0.07939 0.00874 0.00000 0.00437 138 3PY -0.10405 0.03697 -0.01922 0.00000 -0.00062 139 3PZ 0.00000 -0.00000 0.00000 -0.01266 -0.00000 140 4XX -0.00576 0.00030 -0.00008 0.00000 0.00065 141 4YY 0.00224 0.00120 0.00266 -0.00000 -0.00019 142 4ZZ 0.00049 0.00011 -0.00102 0.00000 -0.00012 143 4XY 0.00345 -0.00193 -0.00160 0.00000 -0.00041 144 4XZ -0.00000 0.00000 0.00000 0.00028 0.00000 145 4YZ -0.00000 -0.00000 -0.00000 0.00045 0.00000 146 15 H 1S 0.09497 0.00032 0.12792 -0.00000 -0.00788 147 2S -0.01185 0.01730 0.09891 -0.00000 -0.00625 148 16 H 1S 0.08376 0.06638 -0.04341 0.10294 -0.00233 149 2S -0.00392 0.05637 -0.03298 0.08141 -0.00110 150 17 H 1S 0.08376 0.06638 -0.04341 -0.10294 -0.00233 151 2S -0.00392 0.05637 -0.03298 -0.08141 -0.00110 11 12 13 14 15 11 4YY 0.00155 12 4ZZ -0.00042 0.00110 13 4XY 0.00007 -0.00055 0.00059 14 4XZ 0.00000 0.00000 -0.00000 0.00098 15 4YZ -0.00000 -0.00000 0.00000 -0.00063 0.00057 16 2 C 1S 0.00129 0.00251 -0.00328 0.00000 -0.00000 17 2S -0.00336 -0.00558 0.00723 -0.00000 0.00000 18 2PX -0.00486 -0.00772 0.00945 -0.00000 0.00000 19 2PY -0.00682 -0.00211 -0.00393 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00526 -0.00268 21 3S -0.00210 -0.00488 0.00781 -0.00000 0.00000 22 3PX -0.00191 -0.00064 0.00052 -0.00000 0.00000 23 3PY -0.00083 0.00020 -0.00249 0.00000 0.00000 24 3PZ 0.00000 -0.00000 0.00000 -0.00374 -0.00088 25 4XX -0.00044 0.00023 -0.00000 0.00000 0.00000 26 4YY 0.00078 -0.00000 -0.00026 0.00000 -0.00000 27 4ZZ 0.00015 0.00015 -0.00014 0.00000 -0.00000 28 4XY 0.00064 -0.00064 0.00061 -0.00000 -0.00000 29 4XZ -0.00000 0.00000 -0.00000 0.00103 -0.00049 30 4YZ -0.00000 -0.00000 0.00000 -0.00018 0.00002 31 3 C 1S -0.00125 0.00002 -0.00058 0.00000 0.00000 32 2S 0.00274 -0.00011 0.00102 -0.00000 -0.00000 33 2PX 0.00243 -0.00071 0.00113 -0.00000 -0.00000 34 2PY 0.00567 -0.00054 0.00396 -0.00000 -0.00000 35 2PZ -0.00000 0.00000 -0.00000 -0.00365 -0.00126 36 3S 0.00554 0.00073 -0.00161 0.00000 -0.00000 37 3PX 0.00124 -0.00200 0.00253 -0.00000 -0.00000 38 3PY 0.00233 0.00098 -0.00139 0.00000 -0.00000 39 3PZ -0.00000 -0.00000 0.00000 -0.00198 -0.00074 40 4XX -0.00021 -0.00004 -0.00013 0.00000 0.00000 41 4YY 0.00004 -0.00003 0.00023 -0.00000 0.00000 42 4ZZ -0.00007 0.00003 -0.00008 0.00000 0.00000 43 4XY -0.00018 -0.00010 0.00024 -0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00000 0.00003 -0.00007 45 4YZ -0.00000 0.00000 -0.00000 -0.00011 -0.00005 46 4 C 1S 0.00054 -0.00008 0.00035 -0.00000 -0.00000 47 2S -0.00121 0.00003 -0.00069 0.00000 0.00000 48 2PX -0.00179 0.00021 -0.00060 0.00000 0.00000 49 2PY -0.00124 0.00009 -0.00067 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00089 -0.00027 51 3S -0.00272 -0.00088 0.00001 0.00000 0.00000 52 3PX -0.00065 -0.00116 0.00155 -0.00000 0.00000 53 3PY 0.00039 -0.00033 0.00070 -0.00000 -0.00000 54 3PZ -0.00000 -0.00000 0.00000 -0.00093 0.00004 55 4XX -0.00009 0.00002 -0.00006 0.00000 0.00000 56 4YY 0.00016 -0.00002 0.00011 -0.00000 -0.00000 57 4ZZ 0.00003 -0.00001 0.00003 0.00000 -0.00000 58 4XY 0.00017 0.00000 0.00009 -0.00000 -0.00000 59 4XZ -0.00000 0.00000 -0.00000 -0.00014 -0.00004 60 4YZ -0.00000 0.00000 -0.00000 -0.00012 -0.00002 61 5 C 1S -0.00033 0.00004 -0.00008 0.00000 0.00000 62 2S 0.00066 -0.00014 0.00025 -0.00000 -0.00000 63 2PX 0.00047 -0.00022 0.00027 -0.00000 -0.00000 64 2PY 0.00103 -0.00008 0.00038 -0.00000 -0.00000 65 2PZ -0.00000 -0.00000 -0.00000 0.00125 0.00034 66 3S 0.00207 -0.00015 0.00076 -0.00000 -0.00000 67 3PX 0.00013 0.00034 -0.00058 0.00000 -0.00000 68 3PY 0.00127 -0.00027 0.00080 -0.00000 -0.00000 69 3PZ -0.00000 0.00000 -0.00000 0.00122 0.00019 70 4XX -0.00006 -0.00000 -0.00004 0.00000 0.00000 71 4YY -0.00001 0.00001 -0.00000 0.00000 0.00000 72 4ZZ -0.00001 -0.00000 0.00001 0.00000 0.00000 73 4XY -0.00008 0.00001 -0.00002 0.00000 0.00000 74 4XZ 0.00000 -0.00000 0.00000 0.00003 0.00001 75 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00002 76 6 C 1S -0.00013 0.00012 -0.00001 0.00000 0.00000 77 2S 0.00034 -0.00029 -0.00003 -0.00000 -0.00000 78 2PX 0.00039 -0.00040 -0.00035 0.00000 -0.00000 79 2PY 0.00050 -0.00031 -0.00017 -0.00000 -0.00000 80 2PZ -0.00000 -0.00000 -0.00000 0.00150 0.00050 81 3S 0.00060 -0.00040 0.00014 -0.00000 -0.00000 82 3PX 0.00008 -0.00001 -0.00048 0.00000 -0.00000 83 3PY 0.00001 -0.00014 -0.00003 -0.00000 -0.00000 84 3PZ -0.00000 -0.00000 -0.00000 0.00104 0.00035 85 4XX -0.00002 0.00000 -0.00002 0.00000 0.00000 86 4YY -0.00001 0.00003 0.00005 -0.00000 0.00000 87 4ZZ 0.00000 0.00001 0.00000 -0.00000 -0.00000 88 4XY -0.00004 0.00004 -0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00000 0.00000 -0.00003 -0.00001 90 4YZ -0.00000 -0.00000 -0.00000 0.00002 0.00001 91 7 C 1S 0.00007 -0.00024 -0.00012 0.00000 -0.00000 92 2S -0.00025 0.00038 0.00027 -0.00000 0.00000 93 2PX -0.00032 0.00042 0.00050 -0.00000 0.00000 94 2PY -0.00048 0.00077 0.00080 -0.00000 0.00000 95 2PZ 0.00000 -0.00000 -0.00000 0.00009 0.00003 96 3S -0.00023 0.00085 0.00070 -0.00000 0.00000 97 3PX -0.00032 0.00071 -0.00026 0.00000 0.00000 98 3PY -0.00000 0.00041 0.00041 -0.00000 -0.00000 99 3PZ -0.00000 -0.00000 -0.00000 -0.00004 0.00021 100 4XX 0.00005 -0.00005 -0.00002 -0.00000 -0.00000 101 4YY -0.00004 0.00002 -0.00000 0.00000 0.00000 102 4ZZ 0.00002 -0.00001 -0.00000 0.00000 0.00000 103 4XY 0.00008 -0.00005 0.00003 -0.00000 -0.00000 104 4XZ -0.00000 0.00000 -0.00000 -0.00006 -0.00002 105 4YZ 0.00000 -0.00000 0.00000 -0.00009 -0.00003 106 8 C 1S -0.00054 0.00037 0.00025 -0.00000 0.00000 107 2S 0.00108 -0.00088 -0.00047 0.00000 -0.00000 108 2PX 0.00209 -0.00189 0.00061 -0.00000 -0.00000 109 2PY 0.00141 -0.00119 -0.00133 0.00000 -0.00000 110 2PZ -0.00000 0.00000 0.00000 -0.00173 -0.00083 111 3S 0.00086 -0.00020 -0.00242 0.00000 -0.00000 112 3PX 0.00205 -0.00214 0.00178 -0.00000 -0.00000 113 3PY -0.00003 0.00061 -0.00107 0.00000 -0.00000 114 3PZ 0.00000 -0.00000 0.00000 -0.00071 -0.00082 115 4XX 0.00001 -0.00013 -0.00009 0.00000 0.00000 116 4YY 0.00004 0.00010 0.00011 -0.00000 -0.00000 117 4ZZ -0.00004 0.00003 0.00003 0.00000 0.00000 118 4XY -0.00005 -0.00003 0.00001 -0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.00000 0.00011 0.00001 120 4YZ -0.00000 -0.00000 -0.00000 -0.00006 -0.00006 121 9 H 1S 0.00118 -0.00137 -0.00041 -0.00000 -0.00000 122 2S -0.00055 0.00004 -0.00115 0.00000 0.00000 123 10 H 1S -0.00022 0.00011 -0.00008 0.00000 0.00000 124 2S -0.00019 -0.00013 -0.00007 0.00000 0.00000 125 11 H 1S -0.00023 0.00019 0.00023 -0.00000 0.00000 126 2S -0.00036 0.00031 0.00027 -0.00000 0.00000 127 12 H 1S -0.00042 0.00006 -0.00021 0.00000 0.00000 128 2S -0.00078 0.00016 -0.00049 0.00000 0.00000 129 13 H 1S -0.00051 -0.00012 -0.00025 0.00000 0.00000 130 2S -0.00041 -0.00077 0.00085 -0.00000 0.00000 131 14 O 1S 0.00002 -0.00065 0.00033 -0.00000 0.00000 132 2S -0.00042 0.00168 -0.00134 0.00000 -0.00000 133 2PX -0.00464 0.00162 -0.00696 0.00000 0.00000 134 2PY 0.00172 -0.00091 0.00023 0.00000 -0.00000 135 2PZ -0.00000 -0.00000 0.00000 -0.01198 0.00169 136 3S 0.00047 0.00213 -0.00026 0.00000 -0.00000 137 3PX -0.00255 0.00145 -0.00439 0.00000 0.00000 138 3PY 0.00126 -0.00026 -0.00036 0.00000 -0.00000 139 3PZ -0.00000 -0.00000 0.00000 -0.00816 0.00161 140 4XX -0.00038 -0.00021 -0.00012 0.00000 0.00000 141 4YY 0.00013 0.00014 -0.00004 -0.00000 -0.00000 142 4ZZ -0.00004 0.00009 -0.00005 -0.00000 0.00000 143 4XY 0.00020 -0.00003 0.00009 0.00000 -0.00000 144 4XZ -0.00000 -0.00000 0.00000 -0.00047 -0.00001 145 4YZ -0.00000 0.00000 -0.00000 0.00047 -0.00002 146 15 H 1S 0.01564 -0.00654 -0.00034 -0.00000 -0.00000 147 2S 0.01267 -0.00521 -0.00008 -0.00000 -0.00000 148 16 H 1S -0.00436 0.00801 -0.00519 0.00967 -0.00784 149 2S -0.00368 0.00581 -0.00386 0.00823 -0.00641 150 17 H 1S -0.00436 0.00801 -0.00519 -0.00967 0.00784 151 2S -0.00368 0.00581 -0.00386 -0.00823 0.00641 16 17 18 19 20 16 2 C 1S 2.05411 17 2S -0.07365 0.36192 18 2PX -0.00489 0.01116 0.43167 19 2PY 0.00421 -0.00397 0.00502 0.42865 20 2PZ -0.00000 0.00000 0.00000 -0.00000 0.25706 21 3S -0.14694 0.26565 0.04653 -0.09226 0.00000 22 3PX -0.04477 0.06423 0.00620 0.03400 -0.00000 23 3PY 0.03756 -0.06020 0.01744 0.08441 -0.00000 24 3PZ -0.00000 0.00000 0.00000 -0.00000 0.14312 25 4XX -0.01475 -0.00627 0.00604 0.01175 -0.00000 26 4YY -0.01488 -0.00606 -0.00515 -0.01430 0.00000 27 4ZZ -0.00986 -0.01881 0.00638 -0.00477 -0.00000 28 4XY 0.00033 -0.00243 0.01979 -0.01454 0.00000 29 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.01318 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00845 31 3 C 1S 0.01396 -0.02836 0.01481 0.06896 -0.00000 32 2S -0.02746 0.05084 -0.02945 -0.13620 0.00000 33 2PX -0.01470 0.02640 -0.00452 -0.06114 0.00000 34 2PY -0.07188 0.15039 -0.06056 -0.30549 0.00000 35 2PZ 0.00000 -0.00000 0.00000 0.00000 0.09097 36 3S 0.00399 0.01530 -0.07327 -0.16271 0.00000 37 3PX 0.02841 -0.03394 0.08850 -0.04853 0.00000 38 3PY -0.00333 0.00676 -0.04464 -0.06800 0.00000 39 3PZ 0.00000 -0.00000 0.00000 0.00000 0.04317 40 4XX 0.00233 -0.00583 0.00422 0.01091 -0.00000 41 4YY -0.00702 0.01248 -0.00455 -0.00790 0.00000 42 4ZZ 0.00139 -0.00349 0.00088 0.00568 -0.00000 43 4XY -0.00261 0.00523 0.00705 -0.00454 0.00000 44 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00046 45 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00640 46 4 C 1S -0.00380 0.00818 -0.00679 -0.01524 0.00000 47 2S 0.00680 -0.01571 0.01381 0.03251 -0.00000 48 2PX 0.01046 -0.02116 0.01647 0.04432 -0.00000 49 2PY 0.01119 -0.02416 0.01480 0.04167 -0.00000 50 2PZ -0.00000 0.00000 -0.00000 -0.00000 0.02032 51 3S 0.02691 -0.04663 0.08997 0.06508 -0.00000 52 3PX 0.01776 -0.03283 0.06463 0.01382 0.00000 53 3PY 0.00690 -0.00823 0.00270 -0.01123 0.00000 54 3PZ -0.00000 0.00000 0.00000 0.00000 0.01743 55 4XX 0.00137 -0.00245 0.00136 0.00338 -0.00000 56 4YY -0.00153 0.00324 -0.00203 -0.00632 0.00000 57 4ZZ -0.00048 0.00092 -0.00025 -0.00082 -0.00000 58 4XY -0.00139 0.00317 -0.00211 -0.00877 0.00000 59 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00280 60 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00270 61 5 C 1S 0.00195 -0.00428 0.00338 0.00940 -0.00000 62 2S -0.00510 0.01047 -0.00578 -0.02196 0.00000 63 2PX -0.00273 0.00510 -0.00041 -0.01125 0.00000 64 2PY -0.00969 0.02008 -0.01235 -0.04116 0.00000 65 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.01861 66 3S -0.00467 0.01425 -0.03080 -0.05710 0.00000 67 3PX -0.00200 0.00509 -0.02229 0.00419 -0.00000 68 3PY -0.00206 0.00721 -0.00778 -0.04068 0.00000 69 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.01970 70 4XX 0.00044 -0.00096 0.00042 0.00223 -0.00000 71 4YY 0.00013 -0.00027 0.00000 0.00023 -0.00000 72 4ZZ -0.00008 0.00004 0.00034 0.00008 -0.00000 73 4XY 0.00034 -0.00061 0.00049 0.00199 -0.00000 74 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00067 75 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00104 76 6 C 1S 0.00020 -0.00032 0.00056 0.00139 -0.00000 77 2S -0.00027 0.00030 -0.00149 -0.00338 0.00000 78 2PX -0.00041 -0.00034 -0.00264 -0.00178 -0.00000 79 2PY -0.00063 -0.00019 -0.00119 -0.00459 0.00000 80 2PZ 0.00000 0.00000 -0.00000 0.00000 -0.02880 81 3S -0.00437 0.00335 0.00220 -0.01211 0.00000 82 3PX -0.00330 0.00388 -0.00848 0.00385 -0.00000 83 3PY -0.00196 0.00116 0.00354 0.00263 0.00000 84 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.01758 85 4XX 0.00015 -0.00039 0.00007 0.00084 -0.00000 86 4YY -0.00043 0.00102 -0.00001 -0.00169 0.00000 87 4ZZ -0.00001 0.00004 -0.00003 -0.00016 0.00000 88 4XY -0.00029 0.00054 -0.00020 -0.00051 0.00000 89 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00050 91 7 C 1S 0.00209 -0.00493 -0.00003 0.00915 -0.00000 92 2S -0.00611 0.01256 -0.00142 -0.02064 0.00000 93 2PX -0.00089 0.00396 0.00244 -0.00522 0.00000 94 2PY -0.01044 0.02369 -0.00100 -0.04069 0.00000 95 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.01374 96 3S -0.00156 0.01173 0.00756 -0.05885 0.00000 97 3PX -0.00801 0.01043 -0.01260 -0.00699 0.00000 98 3PY -0.00295 0.01016 0.00248 -0.03510 0.00000 99 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.01157 100 4XX 0.00019 -0.00049 -0.00005 0.00061 -0.00000 101 4YY 0.00062 -0.00110 0.00063 0.00154 -0.00000 102 4ZZ -0.00017 0.00009 -0.00027 0.00018 -0.00000 103 4XY -0.00043 0.00099 -0.00037 -0.00226 0.00000 104 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00108 105 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00097 106 8 C 1S -0.00440 0.00970 0.00265 -0.01488 0.00000 107 2S 0.00903 -0.01976 -0.00513 0.03013 -0.00000 108 2PX -0.00518 0.01466 -0.00317 -0.02712 0.00000 109 2PY 0.01539 -0.03736 -0.00635 0.05450 -0.00000 110 2PZ -0.00000 0.00000 0.00000 -0.00000 0.02308 111 3S -0.00176 -0.01877 -0.06050 0.09852 -0.00000 112 3PX 0.00362 0.00560 0.02697 -0.04306 0.00000 113 3PY 0.00093 -0.00846 -0.01941 0.01374 -0.00000 114 3PZ -0.00000 0.00000 0.00000 -0.00000 0.01042 115 4XX 0.00170 -0.00337 0.00100 0.00707 -0.00000 116 4YY -0.00263 0.00507 -0.00147 -0.00923 0.00000 117 4ZZ -0.00045 0.00096 -0.00009 -0.00095 -0.00000 118 4XY 0.00013 0.00010 0.00077 0.00132 -0.00000 119 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00169 120 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00282 121 9 H 1S 0.00630 -0.01221 -0.00247 0.02262 -0.00000 122 2S 0.00389 -0.01113 -0.00857 0.03668 -0.00000 123 10 H 1S 0.00326 -0.00651 0.00229 0.01277 -0.00000 124 2S 0.00720 -0.01318 0.00682 0.02278 -0.00000 125 11 H 1S -0.00132 0.00358 -0.00003 -0.00366 0.00000 126 2S -0.00293 0.00649 0.00030 -0.00591 0.00000 127 12 H 1S 0.00262 -0.00519 0.00228 0.01283 -0.00000 128 2S 0.00436 -0.00819 0.00040 0.02647 -0.00000 129 13 H 1S 0.00519 -0.01253 0.01027 0.02583 -0.00000 130 2S 0.00961 -0.02372 0.03869 0.02795 -0.00000 131 14 O 1S 0.01195 -0.01391 0.03881 -0.03158 0.00000 132 2S -0.02037 0.02412 -0.08948 0.07479 -0.00000 133 2PX -0.07469 0.16678 -0.19913 0.23085 -0.00000 134 2PY 0.06610 -0.13842 0.22946 -0.12068 0.00000 135 2PZ -0.00000 0.00000 -0.00000 0.00000 0.32850 136 3S -0.01263 -0.03012 -0.02879 0.00736 -0.00000 137 3PX -0.04246 0.08706 -0.11229 0.11104 -0.00000 138 3PY 0.03830 -0.07206 0.11791 -0.07720 0.00000 139 3PZ -0.00000 0.00000 -0.00000 0.00000 0.20947 140 4XX -0.00337 0.00899 0.00068 0.01617 -0.00000 141 4YY -0.00146 0.00467 -0.01294 -0.00437 0.00000 142 4ZZ 0.00417 -0.00510 0.00313 -0.00182 0.00000 143 4XY 0.00754 -0.01406 0.01356 -0.00827 0.00000 144 4XZ -0.00000 0.00000 -0.00000 0.00000 0.01593 145 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.01400 146 15 H 1S 0.00743 -0.01943 -0.02803 -0.01805 0.00000 147 2S 0.01373 -0.02974 -0.04032 -0.05489 0.00000 148 16 H 1S 0.00788 -0.02185 -0.03150 -0.00470 0.01223 149 2S 0.01091 -0.02348 -0.05026 -0.00626 -0.00520 150 17 H 1S 0.00788 -0.02185 -0.03150 -0.00470 -0.01223 151 2S 0.01091 -0.02348 -0.05026 -0.00626 0.00520 21 22 23 24 25 21 3S 0.26902 22 3PX 0.03292 0.04052 23 3PY -0.08580 0.00426 0.06531 24 3PZ 0.00000 0.00000 -0.00000 0.08077 25 4XX -0.00373 -0.00359 -0.00596 0.00000 0.00387 26 4YY -0.00686 0.00127 0.00762 -0.00000 -0.00309 27 4ZZ -0.01013 -0.00375 0.00238 -0.00000 0.00021 28 4XY 0.00582 -0.00536 -0.00307 0.00000 0.00037 29 4XZ -0.00000 0.00000 0.00000 -0.00795 0.00000 30 4YZ 0.00000 -0.00000 -0.00000 0.00455 0.00000 31 3 C 1S 0.00712 -0.00455 -0.00573 0.00000 0.00480 32 2S -0.00193 0.00409 0.00377 -0.00000 -0.01000 33 2PX 0.02499 0.07863 -0.02599 0.00000 -0.00734 34 2PY 0.17941 -0.00496 -0.06440 0.00000 -0.01918 35 2PZ -0.00000 0.00000 0.00000 0.05391 0.00000 36 3S -0.03559 0.01463 0.05605 -0.00000 -0.02873 37 3PX -0.01404 -0.01097 -0.00003 0.00000 0.00019 38 3PY -0.01966 0.01197 0.02605 -0.00000 -0.01263 39 3PZ 0.00000 -0.00000 -0.00000 0.02661 0.00000 40 4XX -0.00813 -0.00091 0.00406 -0.00000 0.00061 41 4YY 0.01410 0.00225 -0.00599 0.00000 -0.00037 42 4ZZ -0.00143 -0.00035 0.00052 -0.00000 0.00036 43 4XY 0.00642 -0.00050 -0.00092 0.00000 -0.00024 44 4XZ -0.00000 0.00000 0.00000 0.00033 0.00000 45 4YZ -0.00000 -0.00000 0.00000 0.00363 0.00000 46 4 C 1S 0.01391 0.00267 -0.01057 0.00000 -0.00054 47 2S -0.02030 -0.00664 0.01724 -0.00000 0.00117 48 2PX -0.04350 -0.05546 0.02311 -0.00000 0.00599 49 2PY -0.08604 -0.03461 0.05651 -0.00000 0.00112 50 2PZ 0.00000 0.00000 -0.00000 0.00908 0.00000 51 3S -0.05907 -0.02036 0.05068 -0.00000 0.00062 52 3PX -0.02712 -0.03740 -0.00606 -0.00000 0.01041 53 3PY -0.00652 -0.02644 -0.00973 0.00000 0.00583 54 3PZ -0.00000 0.00000 0.00000 0.00884 -0.00000 55 4XX -0.00638 -0.00073 0.00324 -0.00000 0.00013 56 4YY 0.00591 0.00092 -0.00353 0.00000 -0.00020 57 4ZZ 0.00120 0.00050 -0.00058 -0.00000 -0.00008 58 4XY 0.00393 -0.00155 -0.00189 0.00000 -0.00033 59 4XZ -0.00000 0.00000 0.00000 0.00172 0.00000 60 4YZ -0.00000 -0.00000 0.00000 0.00190 0.00000 61 5 C 1S -0.01454 -0.00426 0.00842 -0.00000 0.00043 62 2S 0.02959 0.00636 -0.01725 0.00000 -0.00141 63 2PX 0.03489 -0.01248 -0.02017 0.00000 -0.00036 64 2PY 0.06809 0.03777 -0.04016 0.00000 -0.00219 65 2PZ -0.00000 -0.00000 0.00000 -0.01929 0.00000 66 3S 0.04134 -0.00391 -0.04368 0.00000 0.00322 67 3PX 0.00854 -0.00014 -0.00360 0.00000 -0.00097 68 3PY 0.03605 0.00462 -0.03287 0.00000 0.00223 69 3PZ -0.00000 -0.00000 0.00000 -0.01696 -0.00000 70 4XX -0.00319 -0.00085 0.00168 -0.00000 0.00015 71 4YY 0.00067 0.00051 -0.00036 0.00000 0.00001 72 4ZZ -0.00071 -0.00020 0.00068 -0.00000 -0.00004 73 4XY -0.00067 -0.00032 0.00019 0.00000 0.00026 74 4XZ -0.00000 -0.00000 0.00000 -0.00070 -0.00000 75 4YZ -0.00000 -0.00000 -0.00000 0.00074 0.00000 76 6 C 1S 0.00430 0.00082 -0.00174 0.00000 0.00035 77 2S -0.00536 -0.00211 0.00168 -0.00000 -0.00064 78 2PX -0.00474 0.02768 -0.00212 0.00000 -0.00015 79 2PY 0.01086 -0.00939 -0.00693 0.00000 -0.00054 80 2PZ -0.00000 0.00000 0.00000 -0.02661 0.00000 81 3S 0.00064 -0.00116 0.00106 -0.00000 -0.00140 82 3PX -0.00126 0.01286 0.00276 -0.00000 -0.00137 83 3PY 0.00687 -0.00180 -0.00048 0.00000 -0.00077 84 3PZ -0.00000 0.00000 0.00000 -0.01682 0.00000 85 4XX -0.00189 0.00011 0.00100 -0.00000 0.00001 86 4YY 0.00372 -0.00002 -0.00187 0.00000 -0.00001 87 4ZZ -0.00015 0.00007 0.00012 0.00000 0.00001 88 4XY 0.00149 0.00019 -0.00042 0.00000 -0.00002 89 4XZ -0.00000 -0.00000 0.00000 0.00004 0.00000 90 4YZ -0.00000 -0.00000 0.00000 -0.00057 -0.00000 91 7 C 1S -0.01666 0.00378 0.00571 -0.00000 0.00032 92 2S 0.03392 -0.00622 -0.01245 0.00000 -0.00105 93 2PX 0.00508 -0.02010 0.00256 -0.00000 -0.00004 94 2PY 0.09168 -0.03095 -0.03437 0.00000 -0.00111 95 2PZ -0.00000 0.00000 0.00000 -0.01330 0.00000 96 3S 0.03938 -0.00626 -0.01897 0.00000 -0.00164 97 3PX 0.01058 -0.00142 -0.00097 -0.00000 -0.00132 98 3PY 0.03829 -0.00986 -0.01497 0.00000 -0.00169 99 3PZ -0.00000 0.00000 0.00000 -0.00986 0.00000 100 4XX -0.00247 0.00021 0.00094 -0.00000 0.00000 101 4YY -0.00033 -0.00023 -0.00008 -0.00000 0.00013 102 4ZZ -0.00082 0.00040 0.00043 -0.00000 -0.00002 103 4XY 0.00217 -0.00093 -0.00059 0.00000 -0.00011 104 4XZ -0.00000 0.00000 0.00000 0.00099 0.00000 105 4YZ 0.00000 -0.00000 -0.00000 0.00068 -0.00000 106 8 C 1S 0.01633 -0.00109 -0.00466 0.00000 -0.00042 107 2S -0.02558 0.00071 0.00384 -0.00000 0.00101 108 2PX 0.00850 -0.03758 0.00596 -0.00000 -0.00071 109 2PY -0.12092 0.05152 0.03907 -0.00000 0.00030 110 2PZ 0.00000 -0.00000 -0.00000 0.01376 0.00000 111 3S -0.05480 0.02408 0.01528 -0.00000 0.00276 112 3PX 0.02100 -0.02290 -0.00675 0.00000 -0.00102 113 3PY -0.03013 0.02599 0.00394 0.00000 0.00034 114 3PZ 0.00000 -0.00000 -0.00000 0.00672 0.00000 115 4XX -0.00710 -0.00122 0.00282 -0.00000 0.00052 116 4YY 0.00688 0.00094 -0.00256 0.00000 -0.00062 117 4ZZ 0.00154 -0.00012 -0.00035 -0.00000 -0.00001 118 4XY 0.00260 -0.00209 -0.00082 0.00000 0.00025 119 4XZ -0.00000 0.00000 0.00000 -0.00097 -0.00000 120 4YZ -0.00000 -0.00000 0.00000 0.00184 0.00000 121 9 H 1S -0.03544 -0.01474 0.01524 -0.00000 0.00161 122 2S -0.03650 -0.01311 0.01795 -0.00000 0.00252 123 10 H 1S -0.02640 0.00281 0.01083 -0.00000 0.00048 124 2S -0.03347 0.00377 0.01140 -0.00000 0.00142 125 11 H 1S 0.00418 0.00136 -0.00075 0.00000 -0.00005 126 2S 0.01705 0.00199 -0.00629 0.00000 -0.00016 127 12 H 1S -0.02568 -0.00022 0.01384 -0.00000 0.00096 128 2S -0.03122 -0.00263 0.01725 -0.00000 0.00165 129 13 H 1S -0.02984 0.00888 0.01846 -0.00000 0.00015 130 2S -0.03239 0.00484 0.00106 0.00000 0.00627 131 14 O 1S 0.02544 -0.00048 -0.00390 0.00000 -0.00529 132 2S -0.07374 0.01908 -0.00046 0.00000 0.00889 133 2PX 0.03911 0.08516 0.11247 -0.00000 -0.03247 134 2PY -0.12166 0.00574 0.12866 -0.00000 -0.03180 135 2PZ 0.00000 0.00000 -0.00000 0.18563 0.00000 136 3S -0.11082 0.01975 -0.01181 0.00000 0.01256 137 3PX 0.01827 0.05157 0.07290 -0.00000 -0.02261 138 3PY -0.06992 0.00546 0.08590 -0.00000 -0.02322 139 3PZ 0.00000 0.00000 -0.00000 0.11851 0.00000 140 4XX 0.00368 0.00363 0.00689 -0.00000 -0.00141 141 4YY 0.00700 -0.00213 -0.00661 0.00000 0.00086 142 4ZZ -0.00237 -0.00150 0.00109 0.00000 -0.00009 143 4XY -0.00859 -0.00315 0.00230 -0.00000 -0.00002 144 4XZ 0.00000 0.00000 -0.00000 0.00893 -0.00000 145 4YZ -0.00000 0.00000 0.00000 -0.00791 -0.00000 146 15 H 1S -0.02096 -0.01495 -0.00261 -0.00000 -0.00088 147 2S -0.02668 -0.00960 0.00873 -0.00000 -0.00789 148 16 H 1S -0.02894 0.00227 0.00336 -0.00232 0.00356 149 2S -0.02785 0.00255 0.01032 -0.01010 -0.00125 150 17 H 1S -0.02894 0.00227 0.00336 0.00232 0.00356 151 2S -0.02785 0.00255 0.01032 0.01010 -0.00125 26 27 28 29 30 26 4YY 0.00386 27 4ZZ 0.00048 0.00133 28 4XY -0.00032 0.00080 0.00289 29 4XZ -0.00000 0.00000 -0.00000 0.00146 30 4YZ -0.00000 -0.00000 0.00000 -0.00079 0.00129 31 3 C 1S -0.00873 0.00120 -0.00203 0.00000 0.00000 32 2S 0.01494 -0.00287 0.00401 -0.00000 -0.00000 33 2PX 0.00450 -0.00174 -0.01081 0.00000 -0.00000 34 2PY 0.01434 -0.00410 0.00634 -0.00000 -0.00000 35 2PZ -0.00000 0.00000 -0.00000 -0.00017 -0.01446 36 3S 0.03289 -0.00060 -0.00045 -0.00000 -0.00000 37 3PX 0.00207 0.00316 0.00422 -0.00000 -0.00000 38 3PY 0.01360 -0.00059 -0.00294 -0.00000 -0.00000 39 3PZ -0.00000 0.00000 0.00000 0.00093 -0.01032 40 4XX -0.00038 0.00022 0.00001 0.00000 0.00000 41 4YY -0.00007 -0.00058 -0.00027 0.00000 -0.00000 42 4ZZ -0.00050 0.00019 -0.00019 0.00000 -0.00000 43 4XY 0.00012 -0.00004 0.00062 -0.00000 0.00000 44 4XZ -0.00000 0.00000 -0.00000 0.00009 0.00003 45 4YZ -0.00000 -0.00000 0.00000 -0.00043 0.00054 46 4 C 1S -0.00031 -0.00030 -0.00155 0.00000 0.00000 47 2S 0.00081 0.00050 0.00311 -0.00000 -0.00000 48 2PX -0.00089 0.00087 0.00822 -0.00000 0.00000 49 2PY 0.00254 0.00035 0.00370 -0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.00000 0.00066 -0.00967 51 3S 0.00281 0.00287 0.00473 -0.00000 -0.00000 52 3PX -0.00664 0.00202 0.00666 -0.00000 0.00000 53 3PY -0.00475 0.00044 0.00427 -0.00000 0.00000 54 3PZ 0.00000 0.00000 -0.00000 -0.00013 -0.00596 55 4XX 0.00021 0.00003 0.00012 -0.00000 -0.00000 56 4YY -0.00005 -0.00011 -0.00013 0.00000 0.00000 57 4ZZ -0.00006 -0.00002 -0.00016 0.00000 0.00000 58 4XY 0.00036 -0.00005 0.00048 -0.00000 -0.00000 59 4XZ -0.00000 0.00000 -0.00000 0.00002 -0.00054 60 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00017 61 5 C 1S 0.00004 0.00009 0.00051 -0.00000 0.00000 62 2S 0.00025 -0.00029 -0.00103 0.00000 -0.00000 63 2PX 0.00030 -0.00031 -0.00102 0.00000 -0.00000 64 2PY -0.00067 -0.00021 -0.00171 0.00000 -0.00000 65 2PZ -0.00000 -0.00000 0.00000 -0.00084 0.00151 66 3S -0.00439 -0.00050 0.00124 -0.00000 0.00000 67 3PX 0.00045 -0.00059 -0.00123 0.00000 -0.00000 68 3PY -0.00304 0.00005 0.00111 -0.00000 0.00000 69 3PZ 0.00000 -0.00000 -0.00000 -0.00020 0.00127 70 4XX -0.00004 0.00001 0.00017 -0.00000 0.00000 71 4YY -0.00004 0.00002 -0.00004 -0.00000 0.00000 72 4ZZ 0.00006 0.00001 0.00003 -0.00000 0.00000 73 4XY -0.00019 0.00004 0.00022 -0.00000 0.00000 74 4XZ 0.00000 -0.00000 -0.00000 -0.00002 0.00009 75 4YZ 0.00000 0.00000 -0.00000 0.00009 -0.00057 76 6 C 1S -0.00019 0.00007 0.00002 0.00000 0.00000 77 2S 0.00051 -0.00019 0.00002 -0.00000 -0.00000 78 2PX -0.00058 -0.00005 0.00086 -0.00000 0.00000 79 2PY 0.00098 -0.00045 -0.00010 0.00000 -0.00000 80 2PZ -0.00000 -0.00000 0.00000 -0.00146 0.00770 81 3S 0.00114 -0.00014 -0.00021 -0.00000 -0.00000 82 3PX 0.00075 -0.00027 -0.00050 -0.00000 0.00000 83 3PY 0.00084 -0.00015 -0.00043 0.00000 -0.00000 84 3PZ -0.00000 -0.00000 0.00000 -0.00131 0.00616 85 4XX 0.00003 -0.00001 0.00003 -0.00000 -0.00000 86 4YY -0.00008 0.00001 -0.00002 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 88 4XY -0.00003 0.00000 0.00009 -0.00000 0.00000 89 4XZ 0.00000 -0.00000 -0.00000 0.00004 0.00002 90 4YZ 0.00000 -0.00000 0.00000 -0.00001 0.00000 91 7 C 1S -0.00011 -0.00003 -0.00054 0.00000 0.00000 92 2S 0.00026 -0.00014 0.00111 -0.00000 0.00000 93 2PX 0.00026 0.00024 -0.00025 0.00000 -0.00000 94 2PY 0.00016 0.00010 0.00204 -0.00000 -0.00000 95 2PZ -0.00000 -0.00000 -0.00000 0.00038 0.00204 96 3S 0.00077 0.00044 0.00228 -0.00000 -0.00000 97 3PX 0.00080 -0.00045 -0.00111 0.00000 -0.00000 98 3PY 0.00107 0.00026 0.00104 -0.00000 -0.00000 99 3PZ -0.00000 -0.00000 -0.00000 0.00004 0.00212 100 4XX 0.00002 -0.00001 0.00000 0.00000 -0.00000 101 4YY -0.00007 0.00005 -0.00011 0.00000 0.00000 102 4ZZ 0.00002 -0.00001 -0.00004 -0.00000 0.00000 103 4XY 0.00003 0.00002 0.00023 -0.00000 0.00000 104 4XZ 0.00000 0.00000 -0.00000 0.00007 -0.00031 105 4YZ 0.00000 0.00000 0.00000 0.00011 -0.00047 106 8 C 1S -0.00042 -0.00004 0.00174 -0.00000 0.00000 107 2S 0.00085 -0.00000 -0.00342 0.00000 -0.00000 108 2PX -0.00082 0.00052 0.00529 -0.00000 0.00000 109 2PY 0.00229 -0.00058 -0.00646 0.00000 -0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00242 -0.00967 111 3S -0.00210 -0.00180 -0.00884 0.00000 0.00000 112 3PX 0.00061 0.00115 0.00504 -0.00000 -0.00000 113 3PY -0.00060 -0.00055 -0.00392 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00235 -0.00683 115 4XX -0.00028 0.00007 0.00017 -0.00000 0.00000 116 4YY 0.00045 -0.00016 0.00000 -0.00000 -0.00000 117 4ZZ -0.00012 -0.00000 0.00013 -0.00000 0.00000 118 4XY -0.00041 0.00006 0.00023 -0.00000 0.00000 119 4XZ 0.00000 -0.00000 -0.00000 -0.00001 0.00041 120 4YZ -0.00000 0.00000 -0.00000 0.00002 -0.00044 121 9 H 1S -0.00103 0.00035 0.00082 -0.00000 0.00000 122 2S -0.00195 0.00006 0.00057 0.00000 0.00000 123 10 H 1S -0.00007 0.00000 -0.00106 0.00000 -0.00000 124 2S -0.00067 0.00015 -0.00136 0.00000 0.00000 125 11 H 1S -0.00042 0.00018 -0.00004 0.00000 0.00000 126 2S -0.00048 0.00014 -0.00015 0.00000 0.00000 127 12 H 1S -0.00052 0.00017 0.00114 -0.00000 0.00000 128 2S -0.00097 0.00014 0.00138 -0.00000 0.00000 129 13 H 1S 0.00004 0.00001 -0.00153 0.00000 -0.00000 130 2S -0.00508 0.00057 -0.00079 0.00000 0.00000 131 14 O 1S -0.00166 0.00413 0.01140 -0.00000 0.00000 132 2S 0.00197 -0.00910 -0.02310 0.00000 -0.00000 133 2PX 0.02104 -0.01211 -0.02263 0.00000 -0.00000 134 2PY 0.04088 0.01131 0.00339 -0.00000 -0.00000 135 2PZ -0.00000 -0.00000 0.00000 -0.02509 0.02128 136 3S 0.00349 -0.00605 -0.02261 0.00000 -0.00000 137 3PX 0.01605 -0.00600 -0.01284 0.00000 -0.00000 138 3PY 0.02854 0.00595 0.00031 -0.00000 -0.00000 139 3PZ -0.00000 -0.00000 0.00000 -0.01693 0.01487 140 4XX 0.00068 -0.00043 -0.00045 -0.00000 -0.00000 141 4YY -0.00132 -0.00027 0.00035 -0.00000 0.00000 142 4ZZ 0.00013 0.00039 0.00037 -0.00000 0.00000 143 4XY 0.00067 0.00097 0.00089 -0.00000 -0.00000 144 4XZ -0.00000 -0.00000 -0.00000 -0.00108 0.00092 145 4YZ 0.00000 0.00000 -0.00000 0.00097 -0.00070 146 15 H 1S 0.00524 0.00012 0.00832 -0.00000 -0.00000 147 2S 0.01117 0.00117 0.00444 -0.00000 -0.00000 148 16 H 1S -0.00075 -0.00012 -0.00346 0.00798 0.00024 149 2S 0.00233 0.00023 -0.00488 0.00781 -0.00154 150 17 H 1S -0.00075 -0.00012 -0.00346 -0.00798 -0.00024 151 2S 0.00233 0.00023 -0.00488 -0.00781 0.00154 31 32 33 34 35 31 3 C 1S 2.05292 32 2S -0.06370 0.33123 33 2PX 0.00075 -0.00359 0.43035 34 2PY 0.00080 -0.00540 -0.00322 0.41672 35 2PZ -0.00000 0.00000 0.00000 -0.00000 0.34342 36 3S -0.18866 0.29397 0.01185 0.09195 -0.00000 37 3PX -0.00107 0.00606 0.03479 0.00458 0.00000 38 3PY -0.01781 0.04191 0.02751 0.10180 -0.00000 39 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.22235 40 4XX -0.01667 -0.00373 -0.00717 -0.00967 0.00000 41 4YY -0.01762 -0.00261 0.00799 0.01157 -0.00000 42 4ZZ -0.01163 -0.01501 -0.00011 0.00047 0.00000 43 4XY -0.00018 0.00007 -0.01289 0.00806 -0.00000 44 4XZ -0.00000 -0.00000 0.00000 -0.00000 -0.00048 45 4YZ 0.00000 0.00000 -0.00000 -0.00000 -0.00413 46 4 C 1S 0.01710 -0.03393 0.07478 0.02346 -0.00000 47 2S -0.03391 0.05896 -0.15114 -0.04352 0.00000 48 2PX -0.07357 0.15211 -0.29143 -0.10535 0.00000 49 2PY -0.02647 0.05609 -0.10402 -0.01159 -0.00000 50 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.20128 51 3S -0.00392 0.03474 -0.18172 -0.05987 0.00000 52 3PX -0.00537 0.02918 -0.11830 -0.06380 0.00000 53 3PY 0.00306 -0.00759 -0.06535 0.01407 -0.00000 54 3PZ -0.00000 0.00000 0.00000 -0.00000 0.12800 55 4XX -0.00599 0.01053 -0.00325 -0.00867 0.00000 56 4YY 0.00227 -0.00589 0.00779 0.00902 -0.00000 57 4ZZ 0.00201 -0.00444 0.00630 0.00264 -0.00000 58 4XY -0.00333 0.00649 -0.01007 0.00735 -0.00000 59 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.01220 60 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00442 61 5 C 1S -0.00345 0.00869 -0.01195 -0.00861 0.00000 62 2S 0.00849 -0.01901 0.02931 0.02272 -0.00000 63 2PX 0.00886 -0.01992 0.02620 0.01315 -0.00000 64 2PY 0.01352 -0.03425 0.03589 0.02760 -0.00000 65 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.01716 66 3S 0.00506 -0.02382 0.01880 0.04472 -0.00000 67 3PX -0.00453 -0.00012 0.00445 0.00206 -0.00000 68 3PY 0.01047 -0.02461 0.01343 0.02818 -0.00000 69 3PZ -0.00000 0.00000 -0.00000 -0.00000 -0.02446 70 4XX -0.00095 0.00242 -0.00513 -0.00196 0.00000 71 4YY 0.00025 -0.00050 -0.00005 -0.00083 -0.00000 72 4ZZ 0.00002 0.00026 -0.00014 0.00050 -0.00000 73 4XY -0.00175 0.00370 -0.00914 -0.00454 0.00000 74 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00104 75 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.01059 76 6 C 1S -0.00331 0.00563 -0.00196 -0.00904 0.00000 77 2S 0.00588 -0.01207 0.00429 0.02041 -0.00000 78 2PX 0.00178 -0.00397 -0.03078 0.01083 -0.00000 79 2PY 0.00799 -0.01612 0.01235 0.02576 0.00000 80 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.12788 81 3S 0.02209 -0.03087 0.01103 0.04398 -0.00000 82 3PX 0.00127 -0.00143 -0.01335 0.00793 -0.00000 83 3PY 0.00920 -0.01138 0.00479 0.00927 0.00000 84 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.10275 85 4XX -0.00033 0.00085 -0.00096 -0.00023 -0.00000 86 4YY 0.00028 -0.00088 0.00086 -0.00009 -0.00000 87 4ZZ -0.00037 0.00044 -0.00005 -0.00008 -0.00000 88 4XY 0.00013 -0.00042 -0.00239 0.00071 -0.00000 89 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00004 90 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00058 91 7 C 1S -0.00329 0.00832 0.00702 -0.01302 0.00000 92 2S 0.00829 -0.01867 -0.01774 0.03272 -0.00000 93 2PX -0.00276 0.00535 0.00889 -0.00433 0.00000 94 2PY 0.01554 -0.03787 -0.02682 0.04656 -0.00000 95 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.02173 96 3S 0.00163 -0.01702 0.00963 0.06068 -0.00000 97 3PX 0.00646 -0.00678 0.00708 0.01803 -0.00000 98 3PY 0.00536 -0.01768 0.00436 0.03988 -0.00000 99 3PZ -0.00000 0.00000 -0.00000 -0.00000 -0.03083 100 4XX 0.00039 -0.00046 -0.00105 0.00142 -0.00000 101 4YY -0.00108 0.00238 0.00461 -0.00596 0.00000 102 4ZZ 0.00004 0.00019 0.00014 0.00032 -0.00000 103 4XY 0.00171 -0.00371 -0.00611 0.00634 -0.00000 104 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00523 105 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00924 106 8 C 1S 0.01698 -0.03387 -0.06014 0.05191 -0.00000 107 2S -0.03361 0.05877 0.12171 -0.10089 0.00000 108 2PX 0.05776 -0.11664 -0.17081 0.16687 -0.00000 109 2PY -0.05372 0.11099 0.17519 -0.13320 0.00000 110 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.20328 111 3S -0.00213 0.02883 0.15280 -0.13729 0.00000 112 3PX 0.00926 -0.03318 -0.06036 0.07564 -0.00000 113 3PY -0.00430 0.01263 0.10811 -0.03464 0.00000 114 3PZ 0.00000 -0.00000 -0.00000 0.00000 0.13455 115 4XX -0.00242 0.00352 -0.00913 -0.00783 0.00000 116 4YY -0.00134 0.00105 0.00502 0.00993 -0.00000 117 4ZZ 0.00200 -0.00442 -0.00500 0.00498 -0.00000 118 4XY 0.00573 -0.01113 -0.00951 0.00668 -0.00000 119 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00924 120 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00941 121 9 H 1S 0.01183 -0.02630 -0.04752 0.01774 -0.00000 122 2S 0.01381 -0.02631 -0.09307 0.01117 -0.00000 123 10 H 1S -0.00811 0.01802 0.02452 -0.02534 0.00000 124 2S -0.01163 0.02406 0.03953 -0.04740 0.00000 125 11 H 1S -0.00070 0.00105 -0.00123 -0.00527 0.00000 126 2S 0.00097 -0.00147 -0.00155 -0.00613 0.00000 127 12 H 1S -0.00809 0.01807 -0.03314 -0.01423 0.00000 128 2S -0.01188 0.02447 -0.05535 -0.02771 0.00000 129 13 H 1S 0.01103 -0.02571 0.04808 -0.00068 0.00000 130 2S 0.01732 -0.03316 0.08894 -0.04237 0.00000 131 14 O 1S -0.00241 0.00476 -0.00464 0.00951 -0.00000 132 2S 0.00668 -0.01258 0.00395 -0.02630 0.00000 133 2PX -0.00953 0.01249 0.00779 0.02301 -0.00000 134 2PY -0.03190 0.06092 -0.00251 0.11451 -0.00000 135 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.05219 136 3S 0.00085 -0.00371 0.06697 -0.02733 0.00000 137 3PX -0.01082 0.01753 0.01585 0.03297 -0.00000 138 3PY -0.02245 0.04415 -0.01289 0.09548 -0.00000 139 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.05425 140 4XX 0.00088 -0.00139 -0.00398 -0.00301 0.00000 141 4YY 0.00016 0.00022 -0.00185 0.00300 -0.00000 142 4ZZ 0.00023 -0.00030 -0.00182 -0.00097 0.00000 143 4XY -0.00009 0.00035 -0.00111 -0.00067 0.00000 144 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00079 145 4YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00122 146 15 H 1S -0.00641 0.01425 0.01172 0.02426 -0.00000 147 2S -0.01312 0.02685 0.02580 0.06176 -0.00000 148 16 H 1S 0.00136 -0.00268 -0.00413 -0.00422 -0.01460 149 2S -0.00133 0.00267 -0.00202 0.00653 0.00397 150 17 H 1S 0.00136 -0.00268 -0.00413 -0.00422 0.01460 151 2S -0.00133 0.00267 -0.00202 0.00653 -0.00397 36 37 38 39 40 36 3S 0.42068 37 3PX 0.00400 0.05041 38 3PY 0.11285 -0.00190 0.07576 39 3PZ -0.00000 0.00000 -0.00000 0.14581 40 4XX -0.00576 -0.00012 -0.00096 0.00000 0.00121 41 4YY -0.00038 -0.00118 -0.00072 0.00000 -0.00071 42 4ZZ -0.01113 -0.00010 -0.00111 0.00000 0.00025 43 4XY 0.00164 0.00005 0.00004 -0.00000 -0.00004 44 4XZ -0.00000 -0.00000 -0.00000 -0.00035 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00296 0.00000 46 4 C 1S 0.00229 0.00311 -0.00374 0.00000 -0.00601 47 2S 0.02744 -0.01873 -0.01266 0.00000 0.01018 48 2PX 0.10683 -0.01265 -0.04050 0.00000 0.00084 49 2PY 0.03628 0.00726 0.04874 -0.00000 0.00730 50 2PZ -0.00000 0.00000 -0.00000 0.12951 -0.00000 51 3S 0.02048 0.01418 -0.00340 0.00000 0.01244 52 3PX -0.03208 0.02068 -0.04065 0.00000 0.00171 53 3PY -0.04530 0.00288 -0.00638 -0.00000 0.00237 54 3PZ 0.00000 0.00000 -0.00000 0.08274 -0.00000 55 4XX 0.00792 0.00001 0.00084 0.00000 0.00025 56 4YY -0.00520 0.00111 0.00051 -0.00000 -0.00023 57 4ZZ -0.00223 0.00065 0.00074 -0.00000 -0.00044 58 4XY 0.00944 -0.00188 0.00063 -0.00000 -0.00053 59 4XZ -0.00000 0.00000 -0.00000 0.00795 0.00000 60 4YZ 0.00000 -0.00000 -0.00000 0.00317 0.00000 61 5 C 1S -0.00352 0.00180 0.01055 -0.00000 0.00049 62 2S -0.00951 0.00469 -0.01119 0.00000 -0.00097 63 2PX -0.06406 0.05071 -0.02145 0.00000 0.00052 64 2PY -0.01970 -0.03084 -0.02560 0.00000 -0.00076 65 2PZ 0.00000 0.00000 0.00000 -0.02014 -0.00000 66 3S -0.03625 0.00008 -0.02154 0.00000 -0.00264 67 3PX -0.00960 0.00566 -0.00273 0.00000 0.00010 68 3PY -0.03929 -0.00922 -0.01600 0.00000 -0.00134 69 3PZ 0.00000 0.00000 0.00000 -0.02110 -0.00000 70 4XX 0.00167 -0.00223 0.00118 -0.00000 0.00000 71 4YY -0.00073 0.00038 -0.00089 -0.00000 0.00025 72 4ZZ 0.00076 0.00029 0.00086 -0.00000 -0.00002 73 4XY 0.00394 -0.00291 -0.00235 0.00000 0.00001 74 4XZ -0.00000 0.00000 0.00000 -0.00112 -0.00000 75 4YZ 0.00000 -0.00000 -0.00000 0.00720 -0.00000 76 6 C 1S 0.02425 -0.00292 -0.01565 0.00000 -0.00025 77 2S -0.03420 0.00372 0.02055 -0.00000 0.00078 78 2PX -0.01227 -0.06372 0.01980 -0.00000 0.00112 79 2PY -0.05444 0.01379 0.00120 0.00000 0.00038 80 2PZ 0.00000 -0.00000 0.00000 -0.09756 -0.00000 81 3S -0.04640 0.00598 0.02703 -0.00000 0.00172 82 3PX 0.00327 -0.02405 0.01063 -0.00000 0.00084 83 3PY -0.01703 0.00459 -0.00073 0.00000 0.00012 84 3PZ 0.00000 -0.00000 0.00000 -0.07650 -0.00000 85 4XX 0.00154 -0.00089 0.00101 -0.00000 0.00001 86 4YY -0.00025 0.00075 -0.00240 0.00000 -0.00019 87 4ZZ 0.00135 -0.00007 -0.00021 0.00000 0.00000 88 4XY -0.00006 -0.00279 0.00002 -0.00000 -0.00013 89 4XZ 0.00000 0.00000 0.00000 -0.00018 0.00000 90 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 91 7 C 1S -0.00631 0.00221 0.01070 -0.00000 0.00129 92 2S -0.00472 -0.00775 -0.00933 0.00000 -0.00255 93 2PX 0.05001 0.05579 -0.02467 0.00000 -0.00102 94 2PY -0.03560 -0.00438 -0.04129 0.00000 -0.00515 95 2PZ 0.00000 0.00000 0.00000 -0.02534 0.00000 96 3S 0.00411 0.00233 -0.00162 0.00000 -0.00416 97 3PX 0.01400 0.01191 -0.00099 -0.00000 -0.00046 98 3PY -0.01275 0.00508 -0.00693 0.00000 -0.00222 99 3PZ 0.00000 -0.00000 0.00000 -0.02728 0.00000 100 4XX -0.00169 0.00066 0.00212 -0.00000 0.00027 101 4YY 0.00221 0.00130 -0.00268 -0.00000 -0.00007 102 4ZZ 0.00042 -0.00012 0.00087 -0.00000 0.00007 103 4XY -0.00378 -0.00286 0.00161 -0.00000 0.00018 104 4XZ 0.00000 0.00000 -0.00000 0.00391 -0.00000 105 4YZ -0.00000 -0.00000 0.00000 0.00604 0.00000 106 8 C 1S 0.00822 -0.00276 -0.00071 0.00000 -0.00258 107 2S 0.01383 0.01113 -0.02280 0.00000 0.00332 108 2PX -0.09497 -0.00485 0.04185 -0.00000 0.00923 109 2PY 0.06236 0.00939 0.04192 -0.00000 0.00643 110 2PZ -0.00000 0.00000 -0.00000 0.12896 -0.00000 111 3S -0.01822 -0.02085 -0.01092 0.00000 0.00490 112 3PX -0.02378 0.01534 0.00672 0.00000 0.00211 113 3PY -0.00841 -0.00318 0.01526 -0.00000 0.00168 114 3PZ 0.00000 0.00000 -0.00000 0.08651 0.00000 115 4XX -0.00173 -0.00120 0.00005 -0.00000 0.00087 116 4YY 0.00478 0.00058 0.00166 -0.00000 -0.00064 117 4ZZ -0.00201 -0.00044 0.00086 -0.00000 -0.00018 118 4XY -0.01149 -0.00213 -0.00031 0.00000 0.00031 119 4XZ 0.00000 0.00000 0.00000 -0.00588 -0.00000 120 4YZ -0.00000 0.00000 -0.00000 0.00653 0.00000 121 9 H 1S -0.05031 -0.00389 0.01904 -0.00000 0.00880 122 2S -0.04573 -0.01651 0.01688 -0.00000 0.00743 123 10 H 1S 0.03651 0.02878 -0.00217 0.00000 0.00040 124 2S 0.02666 0.03141 -0.00603 0.00000 0.00081 125 11 H 1S 0.01620 0.00023 -0.00125 0.00000 -0.00066 126 2S 0.01702 -0.00169 -0.01192 0.00000 -0.00145 127 12 H 1S 0.03745 -0.02691 0.00949 -0.00000 -0.00030 128 2S 0.03194 -0.03096 0.00760 -0.00000 0.00040 129 13 H 1S -0.04058 0.00739 0.02407 -0.00000 0.00681 130 2S -0.08035 0.02477 -0.00274 0.00000 0.00426 131 14 O 1S 0.00946 -0.01387 -0.00795 0.00000 -0.00007 132 2S -0.01913 0.01310 0.01752 -0.00000 0.00038 133 2PX 0.19321 -0.10139 0.09667 -0.00000 -0.00001 134 2PY 0.28429 0.08750 0.13407 -0.00000 0.00032 135 2PZ -0.00000 -0.00000 -0.00000 -0.05942 -0.00000 136 3S -0.02212 0.04842 0.02159 -0.00000 -0.00016 137 3PX 0.14362 -0.05620 0.07084 -0.00000 -0.00053 138 3PY 0.20346 0.04855 0.09664 -0.00000 -0.00044 139 3PZ -0.00000 -0.00000 -0.00000 -0.05224 0.00000 140 4XX 0.00604 -0.00386 0.00226 -0.00000 0.00022 141 4YY -0.00724 -0.00379 -0.00383 0.00000 -0.00024 142 4ZZ 0.00078 0.00102 -0.00026 -0.00000 0.00004 143 4XY 0.00254 0.00580 0.00094 0.00000 0.00018 144 4XZ -0.00000 -0.00000 0.00000 -0.00169 -0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 146 15 H 1S 0.03358 0.00387 0.01292 -0.00000 -0.00123 147 2S 0.07938 0.01030 0.03828 -0.00000 -0.00176 148 16 H 1S -0.00033 -0.01954 0.01000 -0.00947 0.00002 149 2S 0.02307 -0.01627 0.01751 0.00402 -0.00020 150 17 H 1S -0.00033 -0.01954 0.01000 0.00947 0.00002 151 2S 0.02307 -0.01627 0.01751 -0.00402 -0.00020 41 42 43 44 45 41 4YY 0.00142 42 4ZZ 0.00017 0.00082 43 4XY 0.00007 -0.00000 0.00119 44 4XZ -0.00000 0.00000 -0.00000 0.00071 45 4YZ -0.00000 -0.00000 0.00000 -0.00011 0.00038 46 4 C 1S 0.00215 0.00188 -0.00336 0.00000 -0.00000 47 2S -0.00522 -0.00426 0.00698 -0.00000 0.00000 48 2PX -0.00701 -0.00564 0.00949 -0.00000 0.00000 49 2PY -0.01055 -0.00154 -0.00840 0.00000 0.00000 50 2PZ 0.00000 -0.00000 0.00000 -0.01165 -0.00230 51 3S -0.00938 -0.00264 0.00688 -0.00000 0.00000 52 3PX -0.00437 -0.00101 0.00343 -0.00000 0.00000 53 3PY -0.00242 0.00029 -0.00114 0.00000 0.00000 54 3PZ 0.00000 -0.00000 0.00000 -0.00826 -0.00095 55 4XX -0.00056 -0.00040 -0.00043 0.00000 0.00000 56 4YY 0.00055 0.00020 0.00007 -0.00000 -0.00000 57 4ZZ 0.00025 0.00028 -0.00024 -0.00000 -0.00000 58 4XY 0.00027 -0.00022 0.00074 -0.00000 0.00000 59 4XZ -0.00000 0.00000 -0.00000 0.00008 -0.00017 60 4YZ -0.00000 -0.00000 0.00000 0.00040 0.00004 61 5 C 1S -0.00125 0.00005 -0.00166 0.00000 0.00000 62 2S 0.00290 0.00020 0.00336 -0.00000 -0.00000 63 2PX 0.00183 0.00000 0.00272 -0.00000 -0.00000 64 2PY 0.00695 -0.00013 0.00886 -0.00000 -0.00000 65 2PZ -0.00000 -0.00000 -0.00000 -0.01170 -0.00100 66 3S 0.00346 0.00073 0.00372 -0.00000 -0.00000 67 3PX 0.00038 -0.00014 0.00095 -0.00000 -0.00000 68 3PY 0.00350 0.00047 0.00253 -0.00000 -0.00000 69 3PZ -0.00000 -0.00000 0.00000 -0.00828 -0.00041 70 4XX -0.00033 -0.00004 -0.00020 0.00000 0.00000 71 4YY 0.00005 -0.00005 0.00017 0.00000 0.00000 72 4ZZ -0.00008 0.00003 -0.00015 0.00000 0.00000 73 4XY -0.00009 -0.00016 0.00047 -0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00000 -0.00009 -0.00012 75 4YZ -0.00000 -0.00000 0.00000 -0.00040 -0.00005 76 6 C 1S 0.00029 -0.00039 0.00012 -0.00000 -0.00000 77 2S -0.00100 0.00050 -0.00042 0.00000 0.00000 78 2PX -0.00107 -0.00001 0.00308 -0.00000 0.00000 79 2PY -0.00071 0.00033 -0.00096 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00076 -0.00230 81 3S -0.00063 0.00109 -0.00051 0.00000 0.00000 82 3PX -0.00063 -0.00001 0.00233 -0.00000 0.00000 83 3PY 0.00031 0.00025 -0.00037 0.00000 -0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00045 -0.00104 85 4XX -0.00020 0.00000 -0.00012 0.00000 0.00000 86 4YY 0.00048 -0.00002 0.00023 -0.00000 -0.00000 87 4ZZ -0.00002 -0.00000 -0.00001 0.00000 0.00000 88 4XY 0.00025 -0.00001 -0.00010 -0.00000 -0.00000 89 4XZ -0.00000 0.00000 -0.00000 0.00068 -0.00017 90 4YZ -0.00000 0.00000 -0.00000 -0.00018 -0.00012 91 7 C 1S -0.00196 0.00003 0.00048 -0.00000 0.00000 92 2S 0.00436 0.00022 -0.00077 0.00000 -0.00000 93 2PX 0.00114 0.00007 -0.00022 0.00000 -0.00000 94 2PY 0.01137 0.00004 -0.00342 -0.00000 -0.00000 95 2PZ -0.00000 0.00000 -0.00000 0.01020 -0.00528 96 3S 0.00457 0.00057 -0.00107 -0.00000 -0.00000 97 3PX 0.00110 0.00027 0.00057 0.00000 -0.00000 98 3PY 0.00416 0.00030 -0.00051 -0.00000 -0.00000 99 3PZ -0.00000 0.00000 -0.00000 0.00735 -0.00325 100 4XX -0.00044 0.00006 0.00021 -0.00000 0.00000 101 4YY 0.00022 -0.00015 -0.00040 0.00000 -0.00000 102 4ZZ -0.00016 0.00003 0.00009 -0.00000 0.00000 103 4XY 0.00012 0.00011 0.00017 -0.00000 -0.00000 104 4XZ -0.00000 -0.00000 -0.00000 0.00013 0.00005 105 4YZ -0.00000 0.00000 0.00000 0.00036 -0.00024 106 8 C 1S -0.00126 0.00190 0.00562 -0.00000 0.00000 107 2S 0.00163 -0.00430 -0.01101 0.00000 -0.00000 108 2PX -0.00531 0.00487 0.00850 -0.00000 0.00000 109 2PY -0.01132 -0.00398 -0.00510 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.01048 -0.00680 111 3S -0.00045 -0.00272 -0.01316 0.00000 -0.00000 112 3PX -0.00045 0.00128 0.00354 -0.00000 0.00000 113 3PY -0.00229 -0.00055 -0.00367 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00767 -0.00457 115 4XX -0.00090 -0.00015 0.00019 0.00000 0.00000 116 4YY 0.00070 -0.00004 0.00004 -0.00000 -0.00000 117 4ZZ -0.00000 0.00028 0.00045 0.00000 -0.00000 118 4XY 0.00008 0.00041 0.00027 -0.00000 -0.00000 119 4XZ -0.00000 -0.00000 -0.00000 -0.00003 0.00019 120 4YZ -0.00000 -0.00000 -0.00000 -0.00036 0.00009 121 9 H 1S -0.00561 0.00051 0.00043 0.00000 0.00000 122 2S -0.00614 0.00099 0.00302 -0.00000 0.00000 123 10 H 1S -0.00259 -0.00020 0.00019 -0.00000 0.00000 124 2S -0.00322 -0.00047 -0.00063 0.00000 0.00000 125 11 H 1S 0.00155 -0.00002 0.00051 -0.00000 -0.00000 126 2S 0.00294 -0.00012 0.00107 -0.00000 -0.00000 127 12 H 1S -0.00193 -0.00018 -0.00133 0.00000 0.00000 128 2S -0.00283 -0.00044 -0.00115 0.00000 0.00000 129 13 H 1S -0.00350 0.00035 -0.00620 0.00000 0.00000 130 2S -0.00285 0.00100 -0.00771 0.00000 0.00000 131 14 O 1S -0.00121 -0.00041 0.00064 -0.00000 0.00000 132 2S 0.00193 0.00093 -0.00103 0.00000 -0.00000 133 2PX 0.00281 -0.00018 -0.00087 0.00000 -0.00000 134 2PY -0.00626 -0.00081 0.00763 -0.00000 0.00000 135 2PZ 0.00000 -0.00000 -0.00000 0.00044 0.01125 136 3S 0.00134 0.00073 -0.00118 0.00000 -0.00000 137 3PX 0.00161 -0.00042 -0.00019 -0.00000 -0.00000 138 3PY -0.00308 -0.00070 0.00523 -0.00000 0.00000 139 3PZ -0.00000 -0.00000 -0.00000 0.00015 0.00755 140 4XX -0.00008 0.00006 0.00015 -0.00000 0.00000 141 4YY 0.00038 -0.00007 -0.00022 0.00000 -0.00000 142 4ZZ -0.00018 0.00003 0.00005 -0.00000 0.00000 143 4XY -0.00052 0.00004 0.00014 -0.00000 0.00000 144 4XZ 0.00000 -0.00000 -0.00000 0.00004 0.00051 145 4YZ -0.00000 0.00000 0.00000 0.00001 -0.00042 146 15 H 1S -0.00008 -0.00018 -0.00201 0.00000 -0.00000 147 2S 0.00010 -0.00061 -0.00120 0.00000 -0.00000 148 16 H 1S -0.00008 0.00025 -0.00016 0.00062 0.00051 149 2S -0.00009 0.00006 -0.00032 0.00092 -0.00045 150 17 H 1S -0.00008 0.00025 -0.00016 -0.00062 -0.00051 151 2S -0.00009 0.00006 -0.00032 -0.00092 0.00045 46 47 48 49 50 46 4 C 1S 2.05331 47 2S -0.06395 0.32995 48 2PX 0.00225 -0.00227 0.42751 49 2PY -0.00216 -0.00351 -0.00650 0.43312 50 2PZ 0.00000 0.00000 0.00000 -0.00000 0.31654 51 3S -0.18052 0.27884 0.03106 0.07413 -0.00000 52 3PX 0.00022 -0.01794 0.17160 0.01156 0.00000 53 3PY 0.00015 0.01204 0.00793 0.11359 -0.00000 54 3PZ -0.00000 -0.00000 0.00000 -0.00000 0.21132 55 4XX -0.01870 -0.00068 0.00664 0.01536 -0.00000 56 4YY -0.01851 -0.00045 -0.01136 -0.00847 0.00000 57 4ZZ -0.01129 -0.01595 -0.00007 -0.00095 0.00000 58 4XY 0.00245 -0.00412 0.01686 -0.01096 0.00000 59 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00557 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00585 61 5 C 1S 0.01704 -0.03482 0.01569 0.07909 -0.00000 62 2S -0.03480 0.06151 -0.03490 -0.15905 0.00000 63 2PX -0.01754 0.03170 0.00312 -0.06499 0.00000 64 2PY -0.07813 0.16475 -0.06927 -0.30742 0.00000 65 2PZ 0.00000 -0.00000 0.00000 0.00000 0.22000 66 3S 0.01029 0.01375 -0.00142 -0.16756 0.00000 67 3PX 0.00263 0.00986 0.00941 -0.02104 0.00000 68 3PY -0.00885 0.03207 -0.02712 -0.09945 0.00000 69 3PZ 0.00000 -0.00000 0.00000 0.00000 0.14586 70 4XX 0.00289 -0.00692 0.00711 0.00991 -0.00000 71 4YY -0.00634 0.01101 -0.00527 -0.00430 -0.00000 72 4ZZ 0.00180 -0.00419 0.00074 0.00674 -0.00000 73 4XY -0.00208 0.00449 0.01138 -0.00853 0.00000 74 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00284 75 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.01171 76 6 C 1S -0.00309 0.00846 0.00313 -0.01518 0.00000 77 2S 0.00855 -0.02007 -0.00662 0.03915 -0.00000 78 2PX -0.00600 0.01908 0.01007 -0.02588 0.00000 79 2PY 0.01336 -0.03456 -0.00350 0.04879 -0.00000 80 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.00295 81 3S -0.00763 -0.00508 -0.04362 0.04547 -0.00000 82 3PX -0.00779 0.01638 0.01320 -0.04007 0.00000 83 3PY -0.00451 -0.00323 -0.01250 0.01349 -0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00000 -0.01462 85 4XX 0.00134 -0.00272 0.00080 0.00532 -0.00000 86 4YY -0.00215 0.00489 -0.00081 -0.01193 0.00000 87 4ZZ 0.00015 0.00002 -0.00008 0.00028 -0.00000 88 4XY 0.00042 -0.00062 -0.00045 0.00282 0.00000 89 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.01037 90 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00489 91 7 C 1S -0.00338 0.00585 0.00636 -0.00628 0.00000 92 2S 0.00579 -0.01213 -0.01475 0.01348 -0.00000 93 2PX -0.00676 0.01323 0.00015 -0.02890 0.00000 94 2PY 0.00485 -0.01112 -0.03040 -0.00567 0.00000 95 2PZ -0.00000 0.00000 0.00000 0.00000 -0.12868 96 3S 0.02656 -0.03721 -0.03916 0.02836 -0.00000 97 3PX -0.00967 0.01229 -0.01547 -0.02221 0.00000 98 3PY 0.00814 -0.01057 -0.02200 -0.01078 0.00000 99 3PZ -0.00000 0.00000 0.00000 0.00000 -0.10562 100 4XX 0.00002 -0.00016 0.00177 0.00193 -0.00000 101 4YY -0.00008 0.00010 -0.00142 -0.00210 0.00000 102 4ZZ -0.00039 0.00047 -0.00006 -0.00015 0.00000 103 4XY -0.00032 0.00105 0.00055 -0.00001 0.00000 104 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00109 105 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00034 106 8 C 1S -0.00349 0.00892 0.01561 -0.00010 0.00000 107 2S 0.00887 -0.02031 -0.03755 0.00048 -0.00000 108 2PX -0.01417 0.03491 0.04879 0.00247 0.00000 109 2PY 0.00600 -0.01499 -0.02097 0.00557 -0.00000 110 2PZ -0.00000 0.00000 0.00000 0.00000 -0.03171 111 3S -0.00070 -0.01827 -0.08735 0.01655 -0.00000 112 3PX 0.00210 0.00858 0.02478 -0.01497 0.00000 113 3PY 0.01076 -0.01926 -0.06343 -0.00574 0.00000 114 3PZ -0.00000 0.00000 0.00000 0.00000 -0.03491 115 4XX -0.00206 0.00444 0.01229 0.00216 -0.00000 116 4YY 0.00134 -0.00250 -0.00653 -0.00157 -0.00000 117 4ZZ 0.00005 0.00018 0.00009 0.00029 -0.00000 118 4XY -0.00011 0.00046 -0.00007 0.00067 0.00000 119 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00542 120 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00930 121 9 H 1S -0.00768 0.01733 0.03496 0.00823 0.00000 122 2S -0.01320 0.02618 0.06903 0.01644 0.00000 123 10 H 1S -0.00081 0.00135 0.00399 -0.00268 0.00000 124 2S 0.00149 -0.00223 0.00549 -0.00197 0.00000 125 11 H 1S -0.00823 0.01910 -0.00479 -0.03497 0.00000 126 2S -0.01304 0.02765 -0.00411 -0.06405 0.00000 127 12 H 1S 0.01308 -0.02797 0.02859 0.03679 -0.00000 128 2S 0.01661 -0.03011 0.05602 0.06323 -0.00000 129 13 H 1S -0.06128 0.11598 -0.19970 0.18282 -0.00000 130 2S -0.01290 0.02368 -0.15799 0.14895 -0.00000 131 14 O 1S -0.00142 0.00363 0.00006 0.00579 -0.00000 132 2S 0.00320 -0.00775 0.00595 -0.01098 0.00000 133 2PX -0.00529 0.01413 -0.02649 0.02446 -0.00000 134 2PY -0.01043 0.02123 -0.00351 0.03439 -0.00000 135 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.07245 136 3S 0.00667 -0.01594 -0.03096 -0.04243 0.00000 137 3PX -0.00242 0.00750 -0.02456 0.01173 -0.00000 138 3PY -0.00667 0.01426 0.00220 0.02491 -0.00000 139 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.05613 140 4XX -0.00069 0.00165 0.00239 0.00312 -0.00000 141 4YY 0.00054 -0.00111 0.00078 -0.00075 0.00000 142 4ZZ 0.00004 -0.00012 0.00199 0.00025 -0.00000 143 4XY -0.00063 0.00117 0.00063 0.00225 -0.00000 144 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00265 145 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00063 146 15 H 1S 0.00305 -0.00661 -0.00955 -0.00690 0.00000 147 2S 0.00385 -0.00769 -0.02324 -0.00994 0.00000 148 16 H 1S -0.00065 0.00141 0.00022 0.00144 -0.00626 149 2S -0.00050 0.00115 -0.00202 0.00204 -0.00111 150 17 H 1S -0.00065 0.00141 0.00022 0.00144 0.00626 151 2S -0.00050 0.00115 -0.00202 0.00204 0.00111 51 52 53 54 55 51 3S 0.30554 52 3PX 0.01217 0.10353 53 3PY 0.02298 0.02341 0.05108 54 3PZ -0.00000 0.00000 -0.00000 0.14262 55 4XX 0.00261 0.00253 0.00282 -0.00000 0.00117 56 4YY -0.00190 -0.00369 -0.00114 0.00000 -0.00053 57 4ZZ -0.01230 0.00060 -0.00098 0.00000 0.00008 58 4XY -0.00611 0.00521 -0.00233 0.00000 -0.00014 59 4XZ 0.00000 -0.00000 0.00000 0.00344 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00379 0.00000 61 5 C 1S 0.01331 0.00739 0.00743 -0.00000 0.00277 62 2S 0.01072 -0.00640 -0.03244 0.00000 -0.00682 63 2PX 0.06376 0.02335 -0.00713 0.00000 -0.00706 64 2PY 0.07475 -0.06178 -0.07790 0.00000 -0.01131 65 2PZ -0.00000 0.00000 0.00000 0.14436 0.00000 66 3S -0.04725 0.01671 -0.01860 0.00000 -0.00728 67 3PX 0.01399 0.00265 -0.00455 0.00000 -0.00201 68 3PY -0.00394 -0.01159 -0.01397 -0.00000 -0.00433 69 3PZ 0.00000 0.00000 -0.00000 0.09664 0.00000 70 4XX -0.00737 0.00330 0.00313 -0.00000 0.00058 71 4YY 0.01042 -0.00302 -0.00139 -0.00000 -0.00022 72 4ZZ -0.00144 -0.00004 0.00126 -0.00000 0.00025 73 4XY 0.00120 0.00319 -0.00189 0.00000 0.00008 74 4XZ -0.00000 -0.00000 0.00000 0.00148 0.00000 75 4YZ -0.00000 0.00000 -0.00000 0.00806 0.00000 76 6 C 1S -0.00770 -0.00747 -0.00045 -0.00000 0.00043 77 2S -0.00549 0.00745 0.01143 -0.00000 -0.00058 78 2PX -0.04619 -0.02050 0.00125 -0.00000 0.00099 79 2PY -0.05066 0.02513 0.03803 -0.00000 -0.00132 80 2PZ 0.00000 -0.00000 -0.00000 -0.01390 0.00000 81 3S 0.01733 -0.00788 0.01215 -0.00000 -0.00144 82 3PX -0.00729 -0.00705 -0.01019 0.00000 -0.00097 83 3PY -0.00760 0.00101 0.01000 -0.00000 -0.00059 84 3PZ 0.00000 -0.00000 -0.00000 -0.01694 -0.00000 85 4XX -0.00401 0.00051 0.00197 -0.00000 0.00029 86 4YY 0.00497 -0.00123 -0.00396 0.00000 -0.00044 87 4ZZ -0.00004 -0.00027 0.00001 -0.00000 0.00007 88 4XY -0.00167 -0.00191 0.00043 0.00000 0.00021 89 4XZ 0.00000 0.00000 0.00000 -0.00754 -0.00000 90 4YZ -0.00000 0.00000 0.00000 0.00292 0.00000 91 7 C 1S 0.02286 0.00971 -0.01135 0.00000 -0.00007 92 2S -0.03273 -0.01549 0.01572 -0.00000 0.00003 93 2PX 0.06344 0.00688 -0.01442 -0.00000 -0.00155 94 2PY -0.01556 -0.01919 0.00547 0.00000 -0.00180 95 2PZ 0.00000 0.00000 0.00000 -0.10503 0.00000 96 3S -0.05728 -0.01927 0.02055 -0.00000 0.00010 97 3PX 0.02228 -0.00963 -0.00838 -0.00000 -0.00165 98 3PY -0.00984 -0.00886 0.00006 0.00000 -0.00185 99 3PZ 0.00000 -0.00000 0.00000 -0.08284 0.00000 100 4XX 0.00071 0.00193 0.00117 -0.00000 -0.00008 101 4YY 0.00087 -0.00093 -0.00165 0.00000 0.00013 102 4ZZ 0.00107 0.00010 -0.00051 0.00000 -0.00001 103 4XY 0.00087 -0.00038 0.00057 -0.00000 -0.00018 104 4XZ -0.00000 0.00000 -0.00000 -0.00040 0.00000 105 4YZ -0.00000 0.00000 0.00000 -0.00074 -0.00000 106 8 C 1S -0.00013 0.00223 0.01042 -0.00000 -0.00140 107 2S -0.01804 -0.01357 -0.01239 0.00000 0.00296 108 2PX 0.07930 0.03973 0.03305 -0.00000 -0.00774 109 2PY -0.01816 0.00008 -0.02675 0.00000 0.00482 110 2PZ 0.00000 0.00000 0.00000 -0.03818 -0.00000 111 3S -0.03115 -0.04372 -0.01633 0.00000 0.00379 112 3PX 0.02982 0.02336 0.01086 -0.00000 -0.00342 113 3PY -0.03420 -0.02327 -0.00954 0.00000 0.00036 114 3PZ 0.00000 0.00000 0.00000 -0.03449 0.00000 115 4XX 0.00602 0.00625 0.00123 -0.00000 0.00024 116 4YY -0.00437 -0.00408 -0.00060 -0.00000 -0.00017 117 4ZZ 0.00042 0.00012 0.00063 -0.00000 -0.00017 118 4XY 0.00086 0.00096 0.00255 -0.00000 -0.00042 119 4XZ 0.00000 0.00000 -0.00000 -0.00326 0.00000 120 4YZ 0.00000 0.00000 -0.00000 0.00674 0.00000 121 9 H 1S 0.04240 0.02907 0.01358 -0.00000 -0.00198 122 2S 0.04371 0.03696 0.01664 -0.00000 -0.00116 123 10 H 1S 0.01778 0.00632 -0.00311 0.00000 0.00048 124 2S 0.01734 0.01237 -0.00543 0.00000 0.00078 125 11 H 1S 0.03769 -0.01302 -0.02433 0.00000 -0.00057 126 2S 0.03390 -0.01552 -0.02908 0.00000 -0.00141 127 12 H 1S -0.05164 0.00828 0.00957 -0.00000 0.00423 128 2S -0.04374 0.01662 0.01625 -0.00000 0.00533 129 13 H 1S 0.11950 -0.07423 0.04877 -0.00000 0.00372 130 2S 0.03757 -0.03425 0.04478 -0.00000 0.00373 131 14 O 1S -0.00375 -0.01589 -0.00016 -0.00000 -0.00016 132 2S 0.00242 0.02803 -0.00315 0.00000 0.00003 133 2PX 0.01231 -0.13758 -0.07423 0.00000 0.00027 134 2PY 0.12216 -0.02959 -0.05577 0.00000 0.00125 135 2PZ -0.00000 -0.00000 0.00000 -0.03885 -0.00000 136 3S -0.00383 0.03788 -0.00852 0.00000 -0.00042 137 3PX 0.00827 -0.09088 -0.05002 0.00000 -0.00000 138 3PY 0.07756 -0.02681 -0.03816 0.00000 0.00055 139 3PZ -0.00000 -0.00000 0.00000 -0.03090 -0.00000 140 4XX 0.00397 -0.00426 -0.00302 0.00000 0.00010 141 4YY -0.00615 0.00054 0.00311 -0.00000 -0.00011 142 4ZZ 0.00109 0.00103 0.00003 -0.00000 0.00003 143 4XY 0.00507 0.00309 0.00074 0.00000 0.00012 144 4XZ -0.00000 -0.00000 -0.00000 -0.00138 -0.00000 145 4YZ 0.00000 -0.00000 -0.00000 0.00007 0.00000 146 15 H 1S -0.02201 -0.00309 0.00454 -0.00000 -0.00045 147 2S -0.01549 -0.01827 -0.00581 0.00000 -0.00090 148 16 H 1S -0.00456 -0.01038 -0.00491 -0.00698 0.00005 149 2S -0.00235 -0.01628 -0.00783 -0.00403 0.00000 150 17 H 1S -0.00456 -0.01038 -0.00491 0.00698 0.00005 151 2S -0.00235 -0.01628 -0.00783 0.00403 0.00000 56 57 58 59 60 56 4YY 0.00103 57 4ZZ 0.00012 0.00091 58 4XY -0.00021 0.00024 0.00172 59 4XZ -0.00000 -0.00000 -0.00000 0.00045 60 4YZ -0.00000 -0.00000 0.00000 0.00022 0.00052 61 5 C 1S -0.00616 0.00179 -0.00233 0.00000 0.00000 62 2S 0.01094 -0.00421 0.00421 -0.00000 -0.00000 63 2PX 0.00665 -0.00206 -0.01143 0.00000 -0.00000 64 2PY 0.00365 -0.00552 0.00465 -0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.00000 -0.00250 -0.01246 66 3S 0.00959 -0.00177 0.00732 -0.00000 -0.00000 67 3PX 0.00111 -0.00052 -0.00324 0.00000 -0.00000 68 3PY 0.00180 -0.00094 0.00189 -0.00000 0.00000 69 3PZ 0.00000 0.00000 -0.00000 -0.00218 -0.00854 70 4XX -0.00030 0.00024 0.00049 -0.00000 0.00000 71 4YY 0.00009 -0.00043 -0.00041 0.00000 -0.00000 72 4ZZ -0.00044 0.00027 -0.00019 -0.00000 0.00000 73 4XY -0.00037 -0.00015 0.00109 -0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00000 -0.00006 -0.00032 75 4YZ -0.00000 0.00000 0.00000 0.00033 0.00002 76 6 C 1S -0.00123 0.00014 0.00180 -0.00000 0.00000 77 2S 0.00273 0.00006 -0.00391 0.00000 -0.00000 78 2PX -0.00545 0.00039 0.00571 -0.00000 0.00000 79 2PY 0.00667 -0.00038 -0.00609 0.00000 -0.00000 80 2PZ -0.00000 0.00000 0.00000 -0.00514 -0.00981 81 3S 0.00280 -0.00010 -0.00539 0.00000 -0.00000 82 3PX -0.00118 -0.00017 0.00295 -0.00000 0.00000 83 3PY 0.00213 -0.00033 -0.00229 0.00000 -0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00405 -0.00656 85 4XX -0.00006 0.00008 0.00021 -0.00000 0.00000 86 4YY 0.00014 -0.00016 0.00012 -0.00000 0.00000 87 4ZZ -0.00015 0.00004 0.00011 -0.00000 0.00000 88 4XY -0.00045 0.00010 0.00018 -0.00000 0.00000 89 4XZ 0.00000 -0.00000 -0.00000 0.00009 0.00032 90 4YZ -0.00000 0.00000 -0.00000 -0.00002 -0.00032 91 7 C 1S -0.00003 -0.00039 -0.00032 0.00000 0.00000 92 2S -0.00001 0.00048 0.00096 -0.00000 0.00000 93 2PX 0.00181 -0.00031 -0.00038 -0.00000 -0.00000 94 2PY 0.00201 0.00001 0.00027 -0.00000 -0.00000 95 2PZ -0.00000 0.00000 -0.00000 0.00026 -0.00063 96 3S 0.00119 0.00136 0.00068 -0.00000 -0.00000 97 3PX 0.00142 -0.00030 -0.00045 -0.00000 -0.00000 98 3PY 0.00211 0.00023 -0.00054 0.00000 -0.00000 99 3PZ -0.00000 -0.00000 0.00000 -0.00032 -0.00012 100 4XX 0.00016 -0.00002 -0.00019 0.00000 -0.00000 101 4YY -0.00012 -0.00001 -0.00006 -0.00000 -0.00000 102 4ZZ -0.00001 0.00000 0.00002 -0.00000 -0.00000 103 4XY -0.00010 0.00002 0.00037 -0.00000 0.00000 104 4XZ -0.00000 -0.00000 -0.00000 0.00022 0.00041 105 4YZ -0.00000 -0.00000 0.00000 0.00038 0.00031 106 8 C 1S 0.00066 0.00006 0.00152 -0.00000 -0.00000 107 2S -0.00094 0.00015 -0.00320 0.00000 0.00000 108 2PX 0.00274 0.00012 0.00598 -0.00000 -0.00000 109 2PY -0.00192 0.00013 -0.00505 0.00000 -0.00000 110 2PZ -0.00000 -0.00000 0.00000 0.00860 0.00621 111 3S -0.00195 0.00049 -0.00563 0.00000 0.00000 112 3PX 0.00170 0.00006 0.00319 -0.00000 -0.00000 113 3PY 0.00129 0.00058 -0.00398 0.00000 -0.00000 114 3PZ -0.00000 -0.00000 0.00000 0.00582 0.00490 115 4XX -0.00040 -0.00019 0.00026 -0.00000 0.00000 116 4YY 0.00029 0.00010 0.00005 -0.00000 -0.00000 117 4ZZ 0.00008 0.00003 0.00009 -0.00000 -0.00000 118 4XY 0.00014 0.00005 0.00016 -0.00000 -0.00000 119 4XZ -0.00000 -0.00000 0.00000 -0.00033 -0.00006 120 4YZ -0.00000 -0.00000 -0.00000 0.00030 0.00016 121 9 H 1S -0.00005 -0.00018 0.00187 -0.00000 0.00000 122 2S -0.00123 -0.00056 0.00279 -0.00000 0.00000 123 10 H 1S 0.00032 -0.00001 -0.00118 0.00000 -0.00000 124 2S 0.00056 -0.00012 -0.00257 0.00000 -0.00000 125 11 H 1S -0.00183 -0.00010 0.00160 -0.00000 0.00000 126 2S -0.00148 -0.00040 0.00251 -0.00000 0.00000 127 12 H 1S -0.00133 0.00071 0.00864 -0.00000 0.00000 128 2S -0.00417 0.00116 0.00717 -0.00000 0.00000 129 13 H 1S 0.00197 -0.00593 -0.01551 0.00000 -0.00000 130 2S 0.00156 -0.00194 -0.01363 0.00000 -0.00000 131 14 O 1S -0.00022 -0.00002 -0.00007 0.00000 0.00000 132 2S 0.00041 0.00016 0.00012 -0.00000 -0.00000 133 2PX -0.00203 0.00031 -0.00216 0.00000 0.00000 134 2PY -0.00196 -0.00036 0.00243 -0.00000 0.00000 135 2PZ 0.00000 -0.00000 -0.00000 -0.00248 0.00080 136 3S 0.00162 0.00038 -0.00021 0.00000 -0.00000 137 3PX -0.00095 0.00024 -0.00101 0.00000 0.00000 138 3PY -0.00110 -0.00024 0.00219 -0.00000 0.00000 139 3PZ 0.00000 -0.00000 -0.00000 -0.00236 0.00005 140 4XX -0.00028 -0.00001 -0.00015 0.00000 0.00000 141 4YY 0.00017 0.00002 0.00015 -0.00000 -0.00000 142 4ZZ -0.00007 0.00001 0.00006 -0.00000 0.00000 143 4XY -0.00009 -0.00007 -0.00003 0.00000 0.00000 144 4XZ -0.00000 -0.00000 0.00000 -0.00006 0.00007 145 4YZ -0.00000 0.00000 -0.00000 -0.00002 -0.00007 146 15 H 1S 0.00080 0.00010 0.00096 -0.00000 -0.00000 147 2S 0.00133 0.00025 0.00148 -0.00000 -0.00000 148 16 H 1S -0.00025 -0.00005 -0.00023 -0.00068 -0.00052 149 2S -0.00016 -0.00001 0.00003 0.00012 -0.00000 150 17 H 1S -0.00025 -0.00005 -0.00023 0.00068 0.00052 151 2S -0.00016 -0.00001 0.00003 -0.00012 0.00000 61 62 63 64 65 61 5 C 1S 2.05290 62 2S -0.06313 0.32791 63 2PX 0.00187 0.00326 0.42661 64 2PY 0.00008 -0.00018 0.00247 0.42166 65 2PZ 0.00000 0.00000 0.00000 -0.00000 0.32646 66 3S -0.17426 0.26724 -0.01637 0.01301 -0.00000 67 3PX 0.00121 -0.02118 0.12962 0.01457 0.00000 68 3PY 0.00029 -0.00809 0.00325 0.13198 -0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00000 0.22080 70 4XX -0.02030 0.00236 -0.01413 -0.01404 0.00000 71 4YY -0.01680 -0.00361 0.00631 0.01176 -0.00000 72 4ZZ -0.01128 -0.01594 0.00072 -0.00013 -0.00000 73 4XY -0.00158 0.00267 -0.01533 0.00984 -0.00000 74 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00772 75 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00308 76 6 C 1S 0.01672 -0.03378 -0.05966 0.05259 -0.00000 77 2S -0.03383 0.05916 0.12063 -0.11137 0.00000 78 2PX 0.05852 -0.12458 -0.17142 0.16970 -0.00000 79 2PY -0.05342 0.10719 0.16410 -0.13428 0.00000 80 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.20839 81 3S 0.00679 0.01925 0.11941 -0.07230 0.00000 82 3PX 0.00881 -0.02254 -0.04522 0.07744 -0.00000 83 3PY -0.00382 0.02709 0.04553 -0.02730 -0.00000 84 3PZ 0.00000 -0.00000 -0.00000 0.00000 0.13529 85 4XX -0.00258 0.00334 -0.01003 -0.00625 0.00000 86 4YY -0.00110 0.00120 0.00584 0.01117 -0.00000 87 4ZZ 0.00183 -0.00422 -0.00510 0.00361 -0.00000 88 4XY 0.00570 -0.01126 -0.00927 0.00584 -0.00000 89 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00943 90 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00835 91 7 C 1S -0.00326 0.00860 0.01408 -0.00434 0.00000 92 2S 0.00872 -0.02013 -0.03679 0.01340 -0.00000 93 2PX -0.01464 0.03928 0.05070 -0.02064 0.00000 94 2PY 0.00173 -0.00183 0.00167 0.00639 -0.00000 95 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.01610 96 3S -0.00750 -0.00428 -0.04601 -0.01847 0.00000 97 3PX -0.00173 0.01345 0.02911 0.01431 -0.00000 98 3PY -0.00898 0.01231 0.03531 -0.00353 0.00000 99 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.02348 100 4XX -0.00153 0.00332 0.00816 -0.00524 0.00000 101 4YY 0.00073 -0.00117 -0.00246 0.00196 0.00000 102 4ZZ 0.00012 0.00007 -0.00043 0.00020 0.00000 103 4XY 0.00154 -0.00343 -0.00558 0.00445 -0.00000 104 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00902 105 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00618 106 8 C 1S -0.00334 0.00580 0.00815 0.00152 0.00000 107 2S 0.00580 -0.01216 -0.01638 -0.00488 0.00000 108 2PX -0.00779 0.01775 0.02060 0.01682 -0.00000 109 2PY -0.00345 0.00601 0.01735 -0.02642 0.00000 110 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.12748 111 3S 0.02331 -0.03489 -0.06833 0.01179 -0.00000 112 3PX -0.01238 0.01845 0.02032 0.00656 -0.00000 113 3PY -0.00786 0.01099 0.01209 -0.00210 0.00000 114 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.10615 115 4XX 0.00012 -0.00063 0.00009 -0.00142 0.00000 116 4YY -0.00023 0.00062 -0.00028 0.00169 -0.00000 117 4ZZ -0.00037 0.00046 0.00032 -0.00025 0.00000 118 4XY 0.00026 -0.00070 -0.00100 0.00189 -0.00000 119 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00079 120 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 121 9 H 1S -0.00098 0.00224 0.00362 0.00193 -0.00000 122 2S 0.00197 -0.00303 -0.00076 -0.00244 0.00000 123 10 H 1S -0.00818 0.01906 0.02791 -0.02204 0.00000 124 2S -0.01269 0.02684 0.05564 -0.03807 0.00000 125 11 H 1S 0.01279 -0.02717 -0.01839 0.04429 -0.00000 126 2S 0.01570 -0.02812 -0.02966 0.08504 -0.00000 127 12 H 1S -0.06108 0.11560 -0.25528 -0.08338 0.00000 128 2S -0.01427 0.02702 -0.21693 -0.06667 0.00000 129 13 H 1S 0.01288 -0.02664 0.01098 -0.04666 0.00000 130 2S 0.01547 -0.02796 0.02446 -0.08698 0.00000 131 14 O 1S 0.00052 -0.00093 -0.00008 -0.00236 0.00000 132 2S -0.00090 0.00157 0.00100 0.00196 -0.00000 133 2PX 0.00230 -0.00203 -0.00134 -0.00923 0.00000 134 2PY 0.00251 -0.00025 -0.00271 -0.00819 0.00000 135 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00421 136 3S -0.00440 0.00847 -0.00475 0.03239 -0.00000 137 3PX 0.00068 0.00065 -0.00012 -0.00101 0.00000 138 3PY 0.00133 0.00062 0.00184 -0.00770 0.00000 139 3PZ -0.00000 -0.00000 -0.00000 0.00000 0.00945 140 4XX 0.00040 -0.00070 0.00020 -0.00256 0.00000 141 4YY -0.00013 0.00010 0.00032 0.00003 0.00000 142 4ZZ -0.00003 -0.00010 0.00026 -0.00081 0.00000 143 4XY 0.00023 -0.00042 0.00014 -0.00125 0.00000 144 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00028 145 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00011 146 15 H 1S -0.00172 0.00335 0.00169 0.00611 -0.00000 147 2S -0.00264 0.00614 0.00348 0.01254 -0.00000 148 16 H 1S 0.00025 -0.00076 -0.00085 -0.00079 0.00572 149 2S 0.00011 -0.00015 -0.00062 -0.00028 -0.00453 150 17 H 1S 0.00025 -0.00076 -0.00085 -0.00079 -0.00572 151 2S 0.00011 -0.00015 -0.00062 -0.00028 0.00453 66 67 68 69 70 66 3S 0.26311 67 3PX -0.01931 0.04478 68 3PY 0.00927 0.00452 0.05294 69 3PZ -0.00000 0.00000 -0.00000 0.15056 70 4XX 0.00451 -0.00438 -0.00359 0.00000 0.00165 71 4YY -0.00439 0.00211 0.00298 -0.00000 -0.00085 72 4ZZ -0.01192 0.00127 0.00024 -0.00000 -0.00007 73 4XY 0.00464 -0.00425 0.00251 -0.00000 0.00036 74 4XZ -0.00000 0.00000 -0.00000 0.00497 0.00000 75 4YZ 0.00000 -0.00000 -0.00000 0.00209 0.00000 76 6 C 1S 0.00751 -0.00567 0.00948 -0.00000 -0.00225 77 2S 0.01891 0.03128 -0.02065 0.00000 0.00349 78 2PX -0.07036 -0.02694 0.07516 -0.00000 0.00889 79 2PY 0.11173 0.04673 -0.03071 -0.00000 0.00849 80 2PZ -0.00000 -0.00000 0.00000 0.13547 -0.00000 81 3S -0.01989 0.03061 -0.00964 0.00000 0.00006 82 3PX -0.00641 -0.00429 0.02759 -0.00000 0.00199 83 3PY 0.02570 0.01229 -0.00676 -0.00000 0.00175 84 3PZ -0.00000 0.00000 -0.00000 0.08861 0.00000 85 4XX 0.00492 -0.00295 -0.00196 -0.00000 0.00091 86 4YY -0.00177 0.00109 0.00314 -0.00000 -0.00105 87 4ZZ -0.00207 -0.00126 0.00057 -0.00000 -0.00012 88 4XY -0.01039 -0.00218 0.00305 -0.00000 0.00015 89 4XZ 0.00000 -0.00000 -0.00000 -0.00686 0.00000 90 4YZ 0.00000 -0.00000 -0.00000 0.00542 0.00000 91 7 C 1S -0.00637 -0.00195 -0.00824 0.00000 -0.00214 92 2S -0.00745 -0.00762 0.01471 -0.00000 0.00478 93 2PX 0.03551 0.00503 -0.03849 0.00000 -0.01192 94 2PY -0.04062 -0.01923 0.01655 -0.00000 -0.00230 95 2PZ 0.00000 0.00000 -0.00000 -0.02442 0.00000 96 3S 0.01472 -0.01262 0.00538 -0.00000 0.00535 97 3PX 0.01119 0.00770 -0.00547 0.00000 -0.00452 98 3PY -0.00193 0.00341 0.00463 0.00000 -0.00159 99 3PZ 0.00000 -0.00000 0.00000 -0.02439 0.00000 100 4XX 0.00385 0.00293 -0.00147 0.00000 0.00022 101 4YY -0.00255 -0.00138 -0.00024 0.00000 -0.00045 102 4ZZ -0.00007 -0.00016 -0.00031 0.00000 -0.00018 103 4XY -0.00422 -0.00192 0.00294 -0.00000 0.00019 104 4XZ 0.00000 0.00000 -0.00000 -0.00599 -0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00475 0.00000 106 8 C 1S 0.02512 0.01161 0.00354 -0.00000 0.00022 107 2S -0.03382 -0.01479 -0.00420 0.00000 -0.00081 108 2PX 0.04415 0.00534 0.00964 -0.00000 -0.00011 109 2PY 0.01721 0.01816 -0.02406 0.00000 0.00145 110 2PZ -0.00000 -0.00000 0.00000 -0.10288 -0.00000 111 3S -0.05432 -0.02234 -0.00031 -0.00000 0.00011 112 3PX 0.02608 0.00063 0.00516 -0.00000 -0.00121 113 3PY 0.01588 0.00874 -0.00180 0.00000 0.00073 114 3PZ -0.00000 -0.00000 0.00000 -0.08248 -0.00000 115 4XX 0.00045 0.00051 -0.00084 0.00000 0.00036 116 4YY 0.00076 -0.00014 0.00090 -0.00000 -0.00011 117 4ZZ 0.00128 0.00037 0.00006 0.00000 -0.00003 118 4XY -0.00011 -0.00056 0.00230 -0.00000 0.00033 119 4XZ 0.00000 0.00000 -0.00000 -0.00006 -0.00000 120 4YZ -0.00000 -0.00000 -0.00000 -0.00015 0.00000 121 9 H 1S 0.01303 0.00043 0.00068 -0.00000 0.00123 122 2S 0.01168 0.00399 -0.00044 0.00000 0.00285 123 10 H 1S 0.03589 0.01272 -0.02440 0.00000 -0.00272 124 2S 0.03527 0.01857 -0.02872 0.00000 -0.00334 125 11 H 1S -0.05455 -0.00946 0.01094 -0.00000 -0.00633 126 2S -0.04564 -0.01170 0.02208 -0.00000 -0.00709 127 12 H 1S 0.10995 -0.08669 -0.02876 0.00000 0.01373 128 2S 0.03580 -0.06696 -0.02021 0.00000 0.01207 129 13 H 1S -0.06487 -0.00182 -0.02047 0.00000 -0.00222 130 2S -0.04456 -0.00050 -0.02299 0.00000 -0.00043 131 14 O 1S -0.00171 0.00499 -0.00481 0.00000 0.00013 132 2S 0.00081 -0.00815 0.00570 -0.00000 -0.00012 133 2PX -0.07579 0.02649 -0.06036 0.00000 -0.00000 134 2PY -0.08180 -0.01477 -0.04088 0.00000 -0.00017 135 2PZ 0.00000 0.00000 0.00000 -0.00312 0.00000 136 3S 0.01324 -0.01707 0.02308 -0.00000 -0.00097 137 3PX -0.04764 0.01607 -0.03677 0.00000 -0.00021 138 3PY -0.05512 -0.00691 -0.02915 0.00000 -0.00011 139 3PZ 0.00000 0.00000 0.00000 0.00299 0.00000 140 4XX -0.00510 0.00105 -0.00403 0.00000 0.00009 141 4YY 0.00435 0.00084 0.00205 -0.00000 -0.00000 142 4ZZ -0.00036 -0.00006 -0.00040 -0.00000 0.00003 143 4XY -0.00136 -0.00114 -0.00022 0.00000 0.00002 144 4XZ -0.00000 0.00000 -0.00000 -0.00050 0.00000 145 4YZ -0.00000 -0.00000 -0.00000 0.00024 -0.00000 146 15 H 1S 0.01559 0.00114 0.00968 -0.00000 -0.00031 147 2S 0.00886 0.00170 0.00658 -0.00000 -0.00063 148 16 H 1S -0.00329 0.00289 -0.00388 0.00603 0.00001 149 2S -0.00608 0.00349 -0.00559 -0.00172 -0.00000 150 17 H 1S -0.00329 0.00289 -0.00388 -0.00603 0.00001 151 2S -0.00608 0.00349 -0.00559 0.00172 -0.00000 71 72 73 74 75 71 4YY 0.00116 72 4ZZ 0.00029 0.00091 73 4XY -0.00016 -0.00017 0.00133 74 4XZ 0.00000 0.00000 -0.00000 0.00030 75 4YZ -0.00000 -0.00000 0.00000 -0.00011 0.00061 76 6 C 1S -0.00141 0.00183 0.00580 -0.00000 0.00000 77 2S 0.00105 -0.00424 -0.01138 0.00000 -0.00000 78 2PX -0.00342 0.00391 0.00869 -0.00000 0.00000 79 2PY -0.01209 -0.00464 -0.00618 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00920 -0.00754 81 3S 0.00297 -0.00204 -0.01134 0.00000 -0.00000 82 3PX -0.00069 0.00059 0.00365 -0.00000 0.00000 83 3PY -0.00341 -0.00110 -0.00143 -0.00000 0.00000 84 3PZ 0.00000 0.00000 -0.00000 0.00600 -0.00554 85 4XX -0.00072 -0.00017 0.00034 -0.00000 0.00000 86 4YY 0.00098 -0.00004 -0.00004 -0.00000 -0.00000 87 4ZZ -0.00008 0.00028 0.00043 -0.00000 -0.00000 88 4XY 0.00018 0.00042 0.00022 -0.00000 -0.00000 89 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00041 90 4YZ -0.00000 0.00000 -0.00000 0.00028 -0.00000 91 7 C 1S 0.00135 0.00010 -0.00006 -0.00000 -0.00000 92 2S -0.00265 0.00012 0.00037 0.00000 0.00000 93 2PX 0.00538 0.00052 0.00066 -0.00000 -0.00000 94 2PY 0.00150 0.00015 -0.00037 -0.00000 0.00000 95 2PZ 0.00000 0.00000 -0.00000 0.00579 -0.00945 96 3S -0.00432 -0.00005 -0.00015 0.00000 0.00000 97 3PX 0.00231 0.00008 -0.00040 -0.00000 -0.00000 98 3PY 0.00048 -0.00031 -0.00186 0.00000 0.00000 99 3PZ 0.00000 0.00000 -0.00000 0.00362 -0.00701 100 4XX -0.00020 -0.00017 -0.00043 0.00000 0.00000 101 4YY 0.00035 0.00009 0.00014 -0.00000 -0.00000 102 4ZZ 0.00010 0.00004 0.00006 -0.00000 -0.00000 103 4XY 0.00017 0.00008 0.00010 0.00000 -0.00000 104 4XZ -0.00000 -0.00000 -0.00000 -0.00034 0.00023 105 4YZ -0.00000 -0.00000 -0.00000 -0.00005 0.00008 106 8 C 1S -0.00027 -0.00037 0.00019 -0.00000 0.00000 107 2S 0.00072 0.00043 -0.00063 0.00000 -0.00000 108 2PX -0.00013 0.00001 0.00091 -0.00000 0.00000 109 2PY -0.00147 -0.00035 -0.00226 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00082 -0.00069 111 3S 0.00151 0.00105 -0.00056 0.00000 -0.00000 112 3PX 0.00033 -0.00029 0.00038 -0.00000 -0.00000 113 3PY -0.00111 -0.00049 -0.00243 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00058 115 4XX -0.00013 -0.00003 0.00033 -0.00000 0.00000 116 4YY -0.00002 0.00001 -0.00016 0.00000 -0.00000 117 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00000 118 4XY -0.00016 -0.00001 0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00006 -0.00023 120 4YZ -0.00000 -0.00000 0.00000 -0.00025 0.00060 121 9 H 1S -0.00063 0.00004 0.00072 -0.00000 0.00000 122 2S -0.00146 -0.00005 0.00178 -0.00000 0.00000 123 10 H 1S 0.00036 -0.00010 -0.00028 -0.00000 -0.00000 124 2S 0.00051 -0.00041 -0.00148 0.00000 -0.00000 125 11 H 1S 0.00913 0.00075 -0.00149 -0.00000 -0.00000 126 2S 0.00808 0.00116 0.00150 -0.00000 -0.00000 127 12 H 1S -0.00808 -0.00603 0.00927 -0.00000 0.00000 128 2S -0.00691 -0.00209 0.00809 -0.00000 0.00000 129 13 H 1S 0.00478 0.00087 -0.00827 0.00000 -0.00000 130 2S 0.00140 0.00112 -0.00836 0.00000 -0.00000 131 14 O 1S 0.00004 0.00011 -0.00007 0.00000 -0.00000 132 2S -0.00021 -0.00014 0.00025 -0.00000 0.00000 133 2PX 0.00002 0.00056 -0.00142 0.00000 -0.00000 134 2PY -0.00029 0.00096 -0.00146 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00064 -0.00479 136 3S 0.00018 -0.00042 0.00003 -0.00000 -0.00000 137 3PX 0.00003 0.00035 -0.00116 0.00000 -0.00000 138 3PY -0.00029 0.00065 -0.00107 0.00000 0.00000 139 3PZ 0.00000 0.00000 -0.00000 0.00067 -0.00378 140 4XX -0.00003 0.00004 0.00000 0.00000 -0.00000 141 4YY -0.00001 -0.00003 0.00003 -0.00000 -0.00000 142 4ZZ -0.00002 0.00001 0.00004 -0.00000 -0.00000 143 4XY 0.00001 0.00002 -0.00004 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00017 145 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00007 146 15 H 1S 0.00003 -0.00010 -0.00040 0.00000 -0.00000 147 2S 0.00001 -0.00001 -0.00097 0.00000 -0.00000 148 16 H 1S 0.00009 -0.00002 0.00003 0.00012 -0.00035 149 2S 0.00002 0.00002 -0.00012 -0.00006 0.00014 150 17 H 1S 0.00009 -0.00002 0.00003 -0.00012 0.00035 151 2S 0.00002 0.00002 -0.00012 0.00006 -0.00014 76 77 78 79 80 76 6 C 1S 2.05308 77 2S -0.06438 0.33164 78 2PX 0.00037 0.00074 0.42416 79 2PY 0.00148 0.00419 0.00115 0.42989 80 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.31640 81 3S -0.17167 0.26506 -0.00584 -0.01888 0.00000 82 3PX 0.00058 -0.00509 0.13288 0.00031 0.00000 83 3PY 0.00296 -0.02483 -0.00151 0.13174 -0.00000 84 3PZ -0.00000 0.00000 0.00000 -0.00000 0.21215 85 4XX -0.01645 -0.00419 0.00823 0.01013 -0.00000 86 4YY -0.02050 0.00272 -0.01001 -0.01836 0.00000 87 4ZZ -0.01130 -0.01597 0.00014 0.00074 -0.00000 88 4XY -0.00102 0.00175 0.01394 -0.01100 0.00000 89 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00179 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00783 91 7 C 1S 0.01688 -0.03414 -0.07532 -0.02583 0.00000 92 2S -0.03401 0.05951 0.15694 0.04880 -0.00000 93 2PX 0.07586 -0.15540 -0.28773 -0.09726 0.00000 94 2PY 0.02414 -0.05340 -0.10270 -0.01698 -0.00000 95 2PZ -0.00000 0.00000 0.00000 -0.00000 0.21212 96 3S 0.00588 0.02222 0.11443 0.07830 -0.00000 97 3PX 0.00866 -0.03624 -0.07233 -0.02687 0.00000 98 3PY 0.00545 -0.00439 -0.05379 0.01766 -0.00000 99 3PZ -0.00000 -0.00000 0.00000 -0.00000 0.14031 100 4XX -0.00576 0.01025 0.00225 0.00887 -0.00000 101 4YY 0.00213 -0.00575 -0.00873 -0.01001 0.00000 102 4ZZ 0.00185 -0.00428 -0.00559 -0.00272 0.00000 103 4XY -0.00357 0.00668 0.00834 -0.00863 0.00000 104 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.01146 105 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00321 106 8 C 1S -0.00313 0.00857 0.01088 0.00996 -0.00000 107 2S 0.00856 -0.02015 -0.03193 -0.02416 0.00000 108 2PX -0.00867 0.02155 0.02631 0.01297 -0.00000 109 2PY -0.01249 0.03290 0.03490 0.03164 -0.00000 110 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00359 111 3S -0.00682 -0.00743 0.02185 -0.06903 0.00000 112 3PX 0.00714 -0.00305 -0.02653 0.00043 -0.00000 113 3PY -0.00534 0.01743 0.02997 0.04371 -0.00000 114 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.01810 115 4XX -0.00097 0.00244 0.00515 0.00197 -0.00000 116 4YY 0.00018 -0.00032 0.00105 0.00109 0.00000 117 4ZZ 0.00015 0.00005 -0.00062 -0.00016 0.00000 118 4XY -0.00191 0.00402 0.00895 0.00421 -0.00000 119 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00076 120 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.01136 121 9 H 1S -0.00817 0.01882 0.03314 0.01264 -0.00000 122 2S -0.01251 0.02616 0.06072 0.02690 -0.00000 123 10 H 1S 0.01277 -0.02738 -0.04783 0.00614 -0.00000 124 2S 0.01551 -0.02780 -0.09135 0.01824 -0.00000 125 11 H 1S -0.06089 0.11539 -0.05507 -0.26400 0.00000 126 2S -0.01318 0.02489 -0.04669 -0.22311 0.00000 127 12 H 1S 0.01278 -0.02734 0.04661 -0.01362 0.00000 128 2S 0.01556 -0.02787 0.09224 -0.02027 0.00000 129 13 H 1S -0.00842 0.01910 -0.02539 0.02542 -0.00000 130 2S -0.01223 0.02528 -0.04140 0.04638 -0.00000 131 14 O 1S -0.00025 0.00073 -0.00069 0.00096 -0.00000 132 2S 0.00062 -0.00187 -0.00109 -0.00171 0.00000 133 2PX -0.00230 0.00427 -0.00469 0.00481 0.00000 134 2PY -0.00280 0.00514 -0.00187 0.00563 -0.00000 135 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.06012 136 3S 0.00124 -0.00298 0.01882 -0.00801 0.00000 137 3PX -0.00182 0.00363 -0.00046 0.00417 0.00000 138 3PY -0.00220 0.00425 -0.00494 0.00725 -0.00000 139 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.05240 140 4XX -0.00012 0.00020 -0.00112 0.00059 -0.00000 141 4YY 0.00006 -0.00011 -0.00047 -0.00002 0.00000 142 4ZZ 0.00002 -0.00010 -0.00072 0.00012 0.00000 143 4XY -0.00005 0.00015 -0.00043 0.00045 -0.00000 144 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00183 145 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00072 146 15 H 1S -0.00082 0.00191 0.00276 0.00153 -0.00000 147 2S -0.00212 0.00465 0.00658 0.00395 -0.00000 148 16 H 1S 0.00052 -0.00117 -0.00196 -0.00072 0.00742 149 2S 0.00004 -0.00013 -0.00082 0.00052 -0.00352 150 17 H 1S 0.00052 -0.00117 -0.00196 -0.00072 -0.00742 151 2S 0.00004 -0.00013 -0.00082 0.00052 0.00352 81 82 83 84 85 81 3S 0.23755 82 3PX -0.00538 0.04840 83 3PY -0.02364 -0.00096 0.04432 84 3PZ 0.00000 0.00000 -0.00000 0.14342 85 4XX -0.00518 0.00211 0.00312 -0.00000 0.00124 86 4YY 0.00528 -0.00263 -0.00535 0.00000 -0.00094 87 4ZZ -0.01158 0.00030 0.00143 -0.00000 0.00032 88 4XY 0.00262 0.00321 -0.00301 0.00000 -0.00014 89 4XZ -0.00000 -0.00000 0.00000 0.00116 0.00000 90 4YZ -0.00000 0.00000 0.00000 0.00501 0.00000 91 7 C 1S 0.00615 -0.00995 -0.00052 -0.00000 -0.00595 92 2S 0.02016 0.03185 0.01686 -0.00000 0.01014 93 2PX -0.13611 -0.08733 -0.01770 0.00000 -0.00136 94 2PY -0.01687 -0.05053 0.01722 -0.00000 -0.00720 95 2PZ -0.00000 0.00000 -0.00000 0.13822 0.00000 96 3S -0.01264 0.01759 0.02604 -0.00000 0.01042 97 3PX -0.03006 -0.01985 -0.00460 0.00000 -0.00035 98 3PY 0.00776 -0.02082 0.01146 -0.00000 -0.00317 99 3PZ -0.00000 0.00000 -0.00000 0.09245 0.00000 100 4XX 0.00757 0.00143 0.00126 -0.00000 0.00024 101 4YY -0.00451 -0.00332 -0.00230 0.00000 -0.00030 102 4ZZ -0.00214 -0.00103 -0.00083 0.00000 -0.00041 103 4XY 0.00866 0.00291 -0.00273 0.00000 -0.00055 104 4XZ -0.00000 -0.00000 0.00000 -0.00772 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00265 0.00000 106 8 C 1S -0.00706 0.00473 -0.00607 0.00000 0.00054 107 2S -0.00616 -0.01559 0.00121 -0.00000 -0.00116 108 2PX 0.05236 0.03540 -0.00021 0.00000 -0.00048 109 2PY 0.02217 0.03126 -0.00939 0.00000 0.00106 110 2PZ -0.00000 -0.00000 0.00000 -0.01503 0.00000 111 3S 0.01102 0.00429 -0.01591 0.00000 -0.00154 112 3PX 0.00948 -0.00062 0.00067 -0.00000 -0.00104 113 3PY 0.01426 0.01517 0.00747 0.00000 0.00126 114 3PZ -0.00000 -0.00000 -0.00000 -0.02025 0.00000 115 4XX 0.00236 0.00322 -0.00029 0.00000 0.00002 116 4YY -0.00115 -0.00062 0.00077 0.00000 0.00028 117 4ZZ -0.00008 -0.00007 -0.00027 0.00000 -0.00002 118 4XY 0.00514 0.00298 0.00153 -0.00000 0.00004 119 4XZ -0.00000 -0.00000 -0.00000 0.00105 -0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00789 -0.00000 121 9 H 1S 0.03764 0.02845 0.00010 0.00000 -0.00023 122 2S 0.03370 0.03558 0.00208 0.00000 0.00081 123 10 H 1S -0.05206 -0.01393 -0.00142 -0.00000 0.00645 124 2S -0.04391 -0.02546 0.00186 -0.00000 0.00322 125 11 H 1S 0.11170 -0.01881 -0.08830 0.00000 -0.00965 126 2S 0.03539 -0.01450 -0.06735 0.00000 -0.00819 127 12 H 1S -0.05346 0.01176 -0.00732 0.00000 0.00926 128 2S -0.04556 0.02395 -0.00874 0.00000 0.00761 129 13 H 1S 0.04178 -0.02311 0.01446 -0.00000 0.00047 130 2S 0.03574 -0.03105 0.01606 -0.00000 0.00089 131 14 O 1S -0.00227 0.00228 -0.00161 0.00000 0.00003 132 2S 0.00420 -0.00357 0.00401 -0.00000 -0.00006 133 2PX 0.00545 0.02235 0.01058 0.00000 0.00043 134 2PY 0.02123 0.00608 0.01488 -0.00000 0.00026 135 2PZ -0.00000 0.00000 -0.00000 0.05145 -0.00000 136 3S 0.00579 -0.00037 0.00154 -0.00000 -0.00011 137 3PX 0.00533 0.01510 0.00710 0.00000 0.00025 138 3PY 0.01532 0.00398 0.01162 -0.00000 0.00009 139 3PZ -0.00000 0.00000 -0.00000 0.04329 0.00000 140 4XX 0.00004 0.00069 0.00071 -0.00000 0.00003 141 4YY -0.00066 -0.00042 -0.00069 0.00000 -0.00002 142 4ZZ -0.00023 -0.00026 0.00004 0.00000 -0.00001 143 4XY 0.00055 -0.00071 0.00030 -0.00000 0.00001 144 4XZ -0.00000 0.00000 -0.00000 0.00168 0.00000 145 4YZ 0.00000 0.00000 0.00000 -0.00077 0.00000 146 15 H 1S 0.00304 0.00004 -0.00066 0.00000 -0.00008 147 2S 0.00887 0.00399 0.00134 -0.00000 -0.00013 148 16 H 1S -0.00093 0.00162 -0.00046 0.00578 0.00004 149 2S 0.00033 0.00264 0.00055 -0.00293 0.00004 150 17 H 1S -0.00093 0.00162 -0.00046 -0.00578 0.00004 151 2S 0.00033 0.00264 0.00055 0.00293 0.00004 86 87 88 89 90 86 4YY 0.00181 87 4ZZ -0.00010 0.00091 88 4XY 0.00028 -0.00011 0.00119 89 4XZ -0.00000 0.00000 -0.00000 0.00068 90 4YZ -0.00000 -0.00000 0.00000 -0.00009 0.00027 91 7 C 1S 0.00232 0.00185 -0.00325 0.00000 -0.00000 92 2S -0.00566 -0.00425 0.00676 -0.00000 0.00000 93 2PX 0.00726 0.00614 -0.01060 0.00000 -0.00000 94 2PY 0.01005 0.00128 0.00831 -0.00000 -0.00000 95 2PZ -0.00000 -0.00000 -0.00000 0.01206 0.00386 96 3S -0.00759 -0.00217 0.00391 -0.00000 0.00000 97 3PX 0.00247 0.00138 -0.00297 0.00000 -0.00000 98 3PY 0.00333 -0.00002 0.00118 -0.00000 -0.00000 99 3PZ -0.00000 0.00000 -0.00000 0.00849 0.00222 100 4XX -0.00051 -0.00039 -0.00049 0.00000 0.00000 101 4YY 0.00070 0.00018 0.00015 -0.00000 -0.00000 102 4ZZ 0.00021 0.00028 -0.00023 -0.00000 -0.00000 103 4XY 0.00052 -0.00028 0.00086 -0.00000 -0.00000 104 4XZ -0.00000 0.00000 -0.00000 0.00004 -0.00030 105 4YZ -0.00000 -0.00000 -0.00000 0.00038 -0.00005 106 8 C 1S -0.00132 0.00015 -0.00176 0.00000 0.00000 107 2S 0.00330 0.00003 0.00363 -0.00000 -0.00000 108 2PX -0.00217 0.00024 -0.00326 0.00000 0.00000 109 2PY -0.00714 0.00021 -0.00862 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.01132 0.00032 111 3S 0.00253 0.00004 0.00510 -0.00000 -0.00000 112 3PX 0.00099 0.00028 -0.00160 0.00000 -0.00000 113 3PY -0.00383 -0.00018 -0.00278 0.00000 0.00000 114 3PZ 0.00000 0.00000 -0.00000 0.00804 -0.00037 115 4XX -0.00035 -0.00004 -0.00021 0.00000 0.00000 116 4YY -0.00002 -0.00005 0.00015 0.00000 0.00000 117 4ZZ -0.00006 0.00004 -0.00017 0.00000 0.00000 118 4XY -0.00016 -0.00017 0.00047 -0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.00000 -0.00007 -0.00009 120 4YZ 0.00000 0.00000 0.00000 -0.00042 -0.00014 121 9 H 1S -0.00212 -0.00012 -0.00144 0.00000 0.00000 122 2S -0.00364 -0.00039 -0.00121 0.00000 0.00000 123 10 H 1S -0.00364 0.00073 -0.00700 0.00000 0.00000 124 2S -0.00224 0.00114 -0.00834 0.00000 0.00000 125 11 H 1S 0.01541 -0.00606 0.00629 -0.00000 -0.00000 126 2S 0.01353 -0.00205 0.00546 -0.00000 -0.00000 127 12 H 1S -0.00645 0.00074 0.00048 0.00000 0.00000 128 2S -0.00665 0.00115 0.00335 -0.00000 0.00000 129 13 H 1S -0.00281 -0.00016 0.00018 -0.00000 0.00000 130 2S -0.00362 -0.00039 -0.00110 0.00000 0.00000 131 14 O 1S -0.00008 0.00002 0.00012 -0.00000 0.00000 132 2S 0.00018 -0.00005 -0.00022 0.00000 -0.00000 133 2PX -0.00101 -0.00018 0.00031 -0.00000 0.00000 134 2PY -0.00052 -0.00014 0.00044 -0.00000 0.00000 135 2PZ 0.00000 0.00000 -0.00000 0.00035 -0.00010 136 3S 0.00035 0.00000 -0.00041 0.00000 -0.00000 137 3PX -0.00062 -0.00013 0.00020 -0.00000 0.00000 138 3PY -0.00023 -0.00015 0.00045 -0.00000 0.00000 139 3PZ 0.00000 0.00000 -0.00000 0.00017 0.00009 140 4XX -0.00007 -0.00002 0.00001 0.00000 0.00000 141 4YY 0.00004 0.00001 0.00001 -0.00000 -0.00000 142 4ZZ 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 143 4XY -0.00003 -0.00000 -0.00001 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00001 145 4YZ -0.00000 -0.00000 -0.00000 0.00002 0.00001 146 15 H 1S -0.00008 0.00001 -0.00027 0.00000 0.00000 147 2S -0.00017 -0.00004 -0.00029 0.00000 0.00000 148 16 H 1S 0.00008 0.00001 0.00023 -0.00018 0.00007 149 2S -0.00002 -0.00001 0.00020 0.00028 -0.00005 150 17 H 1S 0.00008 0.00001 0.00023 0.00018 -0.00007 151 2S -0.00002 -0.00001 0.00020 -0.00028 0.00005 91 92 93 94 95 91 7 C 1S 2.05284 92 2S -0.06322 0.32841 93 2PX -0.00138 -0.00293 0.42465 94 2PY 0.00128 0.00120 -0.00367 0.42284 95 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.32736 96 3S -0.17217 0.26426 0.01484 -0.00294 0.00000 97 3PX -0.00130 0.01696 0.12379 -0.01116 0.00000 98 3PY 0.00164 -0.01704 -0.00285 0.13316 -0.00000 99 3PZ -0.00000 0.00000 0.00000 -0.00000 0.22163 100 4XX -0.01877 -0.00023 -0.00527 -0.01519 0.00000 101 4YY -0.01832 -0.00102 0.01160 0.01007 -0.00000 102 4ZZ -0.01130 -0.01592 -0.00061 0.00032 -0.00000 103 4XY 0.00257 -0.00440 -0.01582 0.01150 -0.00000 104 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00593 105 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00564 106 8 C 1S 0.01689 -0.03418 -0.01515 -0.07822 0.00000 107 2S -0.03468 0.06065 0.03721 0.16414 -0.00000 108 2PX 0.01753 -0.03337 0.00142 -0.06718 0.00000 109 2PY 0.07802 -0.15980 -0.06998 -0.30616 0.00000 110 2PZ -0.00000 0.00000 0.00000 0.00000 0.21658 111 3S 0.01313 0.00943 -0.02795 0.09344 -0.00000 112 3PX -0.00394 -0.00752 0.03602 0.01651 0.00000 113 3PY 0.01180 -0.03624 -0.04710 -0.09689 0.00000 114 3PZ -0.00000 0.00000 0.00000 0.00000 0.14196 115 4XX 0.00281 -0.00670 -0.00711 -0.00989 0.00000 116 4YY -0.00627 0.01089 0.00454 0.00280 0.00000 117 4ZZ 0.00176 -0.00412 -0.00024 -0.00573 0.00000 118 4XY -0.00220 0.00466 -0.01111 0.00828 -0.00000 119 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00231 120 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.01247 121 9 H 1S 0.01262 -0.02719 -0.02885 -0.03700 0.00000 122 2S 0.01573 -0.02873 -0.06077 -0.07235 0.00000 123 10 H 1S -0.06110 0.11580 0.20087 -0.17828 0.00000 124 2S -0.01403 0.02666 0.17142 -0.14846 0.00000 125 11 H 1S 0.01289 -0.02723 0.03451 0.03290 -0.00000 126 2S 0.01577 -0.02803 0.06143 0.06609 -0.00000 127 12 H 1S -0.00809 0.01897 -0.03440 -0.00932 0.00000 128 2S -0.01248 0.02658 -0.06665 -0.01372 -0.00000 129 13 H 1S -0.00113 0.00281 -0.00268 0.00372 -0.00000 130 2S 0.00292 -0.00491 -0.00227 -0.00687 0.00000 131 14 O 1S -0.00046 0.00094 -0.00006 0.00237 -0.00000 132 2S 0.00078 -0.00159 0.00209 -0.00291 0.00000 133 2PX -0.00035 0.00297 0.00026 -0.00126 0.00000 134 2PY -0.00612 0.01333 0.00324 0.02159 -0.00000 135 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.01840 136 3S 0.00417 -0.00738 -0.01102 -0.02831 0.00000 137 3PX -0.00053 0.00291 -0.00184 -0.00121 0.00000 138 3PY -0.00589 0.01284 0.00373 0.02615 -0.00000 139 3PZ 0.00000 -0.00000 -0.00000 -0.00000 0.01598 140 4XX -0.00015 0.00028 0.00059 0.00077 -0.00000 141 4YY -0.00014 0.00018 0.00047 0.00099 -0.00000 142 4ZZ -0.00014 0.00013 0.00055 0.00097 -0.00000 143 4XY -0.00013 0.00014 0.00015 0.00061 -0.00000 144 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00060 145 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00025 146 15 H 1S 0.00119 -0.00243 -0.00198 -0.00487 0.00000 147 2S 0.00119 -0.00171 -0.00541 -0.00572 0.00000 148 16 H 1S -0.00118 0.00243 0.00153 0.00406 -0.00127 149 2S -0.00109 0.00226 0.00016 0.00394 0.00329 150 17 H 1S -0.00118 0.00243 0.00153 0.00406 0.00127 151 2S -0.00109 0.00226 0.00016 0.00394 -0.00329 96 97 98 99 100 96 3S 0.24045 97 3PX 0.01678 0.04102 98 3PY -0.01100 -0.00279 0.04845 99 3PZ 0.00000 0.00000 -0.00000 0.15141 100 4XX 0.00076 -0.00092 -0.00370 0.00000 0.00115 101 4YY -0.00049 0.00275 0.00235 -0.00000 -0.00055 102 4ZZ -0.01162 -0.00103 0.00088 -0.00000 0.00008 103 4XY -0.00645 -0.00470 0.00355 -0.00000 -0.00024 104 4XZ 0.00000 0.00000 -0.00000 -0.00388 0.00000 105 4YZ 0.00000 -0.00000 -0.00000 0.00358 0.00000 106 8 C 1S 0.00587 -0.00656 -0.00995 0.00000 0.00273 107 2S 0.02287 0.00497 0.03934 -0.00000 -0.00692 108 2PX -0.05098 0.01194 -0.01112 0.00000 0.00713 109 2PY -0.13729 -0.02538 -0.09026 0.00000 0.01096 110 2PZ 0.00000 0.00000 0.00000 0.14047 -0.00000 111 3S -0.02725 -0.01261 0.01256 -0.00000 -0.00559 112 3PX -0.01152 0.01201 0.01032 0.00000 0.00103 113 3PY -0.02648 -0.01185 -0.02590 -0.00000 0.00407 114 3PZ 0.00000 0.00000 -0.00000 0.09281 -0.00000 115 4XX -0.00850 -0.00254 -0.00353 0.00000 0.00056 116 4YY 0.01093 0.00231 0.00096 0.00000 -0.00016 117 4ZZ -0.00204 0.00012 -0.00125 0.00000 0.00022 118 4XY 0.00239 -0.00271 0.00269 -0.00000 0.00005 119 4XZ -0.00000 0.00000 -0.00000 -0.00106 0.00000 120 4YZ -0.00000 -0.00000 0.00000 -0.00883 0.00000 121 9 H 1S -0.05163 -0.00561 -0.01093 0.00000 0.00411 122 2S -0.04601 -0.01446 -0.02206 0.00000 0.00538 123 10 H 1S 0.10854 0.06818 -0.06173 0.00000 0.00446 124 2S 0.03436 0.05312 -0.04619 0.00000 0.00401 125 11 H 1S -0.05675 0.01214 0.00448 -0.00000 -0.00290 126 2S -0.04805 0.01877 0.01369 -0.00000 -0.00560 127 12 H 1S 0.03389 -0.02248 -0.01879 0.00000 -0.00202 128 2S 0.03137 -0.03028 -0.02158 0.00000 -0.00174 129 13 H 1S 0.01107 0.00266 0.00154 -0.00000 0.00045 130 2S 0.00998 -0.00427 -0.00050 -0.00000 0.00104 131 14 O 1S 0.00551 0.00154 0.00432 -0.00000 -0.00005 132 2S -0.01518 -0.00046 -0.00959 0.00000 0.00006 133 2PX -0.02413 0.02195 -0.00266 0.00000 0.00010 134 2PY 0.02129 0.00330 0.02069 -0.00000 -0.00006 135 2PZ -0.00000 0.00000 -0.00000 0.01827 -0.00000 136 3S -0.01188 -0.00688 -0.01513 0.00000 0.00039 137 3PX -0.01062 0.01378 0.00062 0.00000 0.00011 138 3PY 0.01593 0.00464 0.01764 -0.00000 -0.00022 139 3PZ -0.00000 0.00000 -0.00000 0.01544 -0.00000 140 4XX -0.00139 0.00078 -0.00004 0.00000 -0.00000 141 4YY 0.00059 0.00026 0.00025 -0.00000 -0.00002 142 4ZZ 0.00036 -0.00002 0.00047 -0.00000 -0.00002 143 4XY 0.00109 -0.00067 0.00061 -0.00000 0.00000 144 4XZ -0.00000 0.00000 -0.00000 0.00059 -0.00000 145 4YZ -0.00000 -0.00000 -0.00000 0.00011 0.00000 146 15 H 1S -0.00554 -0.00313 -0.00261 0.00000 0.00029 147 2S -0.00258 -0.00151 0.00068 -0.00000 0.00056 148 16 H 1S 0.00638 0.00698 0.00349 -0.00258 -0.00025 149 2S 0.00401 0.00555 0.00318 0.00024 -0.00015 150 17 H 1S 0.00638 0.00698 0.00349 0.00258 -0.00025 151 2S 0.00401 0.00555 0.00318 -0.00024 -0.00015 101 102 103 104 105 101 4YY 0.00107 102 4ZZ 0.00013 0.00091 103 4XY -0.00009 0.00026 0.00171 104 4XZ -0.00000 -0.00000 -0.00000 0.00043 105 4YZ -0.00000 -0.00000 0.00000 0.00019 0.00047 106 8 C 1S -0.00627 0.00186 -0.00250 0.00000 0.00000 107 2S 0.01123 -0.00432 0.00457 -0.00000 -0.00000 108 2PX -0.00624 0.00185 0.01152 -0.00000 0.00000 109 2PY -0.00516 0.00620 -0.00548 0.00000 -0.00000 110 2PZ -0.00000 -0.00000 0.00000 0.00220 0.01180 111 3S 0.00875 -0.00163 0.00630 -0.00000 -0.00000 112 3PX -0.00030 0.00037 0.00385 -0.00000 0.00000 113 3PY -0.00223 0.00135 -0.00193 0.00000 -0.00000 114 3PZ -0.00000 -0.00000 0.00000 0.00211 0.00819 115 4XX -0.00033 0.00025 0.00048 -0.00000 0.00000 116 4YY 0.00009 -0.00044 -0.00045 0.00000 -0.00000 117 4ZZ -0.00043 0.00028 -0.00019 -0.00000 0.00000 118 4XY -0.00035 -0.00016 0.00107 -0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.00000 -0.00005 -0.00028 120 4YZ -0.00000 0.00000 0.00000 0.00037 0.00004 121 9 H 1S -0.00132 0.00066 0.00863 -0.00000 0.00000 122 2S -0.00440 0.00113 0.00670 -0.00000 0.00000 123 10 H 1S 0.00117 -0.00602 -0.01552 0.00000 -0.00000 124 2S 0.00114 -0.00206 -0.01344 0.00000 -0.00000 125 11 H 1S 0.00570 0.00077 0.00759 -0.00000 -0.00000 126 2S 0.00660 0.00118 0.00542 -0.00000 -0.00000 127 12 H 1S -0.00035 -0.00008 0.00149 -0.00000 0.00000 128 2S -0.00112 -0.00037 0.00268 -0.00000 0.00000 129 13 H 1S 0.00008 0.00008 -0.00117 0.00000 -0.00000 130 2S 0.00046 -0.00001 -0.00304 0.00000 -0.00000 131 14 O 1S -0.00001 -0.00000 0.00014 -0.00000 0.00000 132 2S 0.00002 0.00007 -0.00032 0.00000 -0.00000 133 2PX -0.00085 0.00038 0.00006 -0.00000 0.00000 134 2PY -0.00123 -0.00018 0.00191 -0.00000 0.00000 135 2PZ 0.00000 0.00000 -0.00000 -0.00242 -0.00350 136 3S -0.00000 0.00024 -0.00103 0.00000 -0.00000 137 3PX -0.00068 0.00023 0.00013 -0.00000 0.00000 138 3PY -0.00097 -0.00021 0.00167 -0.00000 0.00000 139 3PZ 0.00000 0.00000 -0.00000 -0.00210 -0.00288 140 4XX -0.00001 -0.00000 0.00002 -0.00000 -0.00000 141 4YY 0.00000 -0.00000 0.00003 -0.00000 -0.00000 142 4ZZ 0.00003 -0.00002 0.00001 -0.00000 -0.00000 143 4XY 0.00002 -0.00002 0.00002 0.00000 0.00000 144 4XZ 0.00000 0.00000 -0.00000 -0.00007 -0.00012 145 4YZ -0.00000 -0.00000 -0.00000 0.00003 0.00007 146 15 H 1S -0.00013 0.00010 0.00041 -0.00000 0.00000 147 2S -0.00059 0.00019 0.00102 -0.00000 0.00000 148 16 H 1S -0.00000 -0.00006 -0.00030 -0.00031 -0.00059 149 2S -0.00012 -0.00002 -0.00002 0.00020 0.00032 150 17 H 1S -0.00000 -0.00006 -0.00030 0.00031 0.00059 151 2S -0.00012 -0.00002 -0.00002 -0.00020 -0.00032 106 107 108 109 110 106 8 C 1S 2.05316 107 2S -0.06370 0.32942 108 2PX -0.00153 -0.00159 0.42810 109 2PY -0.00065 -0.00650 0.00338 0.42655 110 2PZ 0.00000 0.00000 0.00000 -0.00000 0.31989 111 3S -0.17897 0.27441 -0.01475 0.07957 -0.00000 112 3PX 0.00013 0.02097 0.14914 -0.03578 0.00000 113 3PY -0.00544 0.01394 -0.00695 0.14943 -0.00000 114 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.21873 115 4XX -0.02033 0.00226 0.01480 0.01391 -0.00000 116 4YY -0.01701 -0.00308 -0.00743 -0.00961 0.00000 117 4ZZ -0.01118 -0.01609 -0.00039 -0.00111 0.00000 118 4XY -0.00135 0.00244 0.01567 -0.01037 0.00000 119 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00712 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00256 121 9 H 1S -0.06079 0.11492 0.25768 0.08177 -0.00000 122 2S -0.01219 0.02261 0.21105 0.07384 -0.00000 123 10 H 1S 0.01303 -0.02807 -0.01069 0.04557 -0.00000 124 2S 0.01608 -0.02932 -0.02363 0.08225 -0.00000 125 11 H 1S -0.00826 0.01921 -0.00969 -0.03403 0.00000 126 2S -0.01287 0.02738 -0.02258 -0.06099 0.00000 127 12 H 1S -0.00079 0.00127 -0.00415 -0.00097 -0.00000 128 2S 0.00137 -0.00208 -0.00385 0.00111 -0.00000 129 13 H 1S -0.00763 0.01695 -0.02647 0.02099 -0.00000 130 2S -0.01396 0.02775 -0.05671 0.04859 -0.00000 131 14 O 1S 0.00087 -0.00197 0.00291 -0.00469 0.00000 132 2S -0.00268 0.00496 -0.00517 0.00731 -0.00000 133 2PX -0.00116 0.00056 -0.00073 0.00835 -0.00000 134 2PY 0.01165 -0.02529 0.02989 -0.03686 0.00000 135 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.06751 136 3S -0.00213 0.00671 -0.03016 0.04864 -0.00000 137 3PX 0.00031 -0.00127 -0.00102 0.00697 -0.00000 138 3PY 0.00850 -0.01875 0.02659 -0.04057 0.00000 139 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.05632 140 4XX -0.00017 -0.00007 0.00113 -0.00151 0.00000 141 4YY -0.00001 -0.00015 0.00106 -0.00175 0.00000 142 4ZZ -0.00023 0.00004 0.00036 -0.00138 -0.00000 143 4XY 0.00005 -0.00014 0.00041 -0.00087 0.00000 144 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00214 145 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00129 146 15 H 1S -0.00372 0.00813 0.00961 0.01068 -0.00000 147 2S -0.00366 0.00743 0.02295 0.01379 -0.00000 148 16 H 1S 0.00274 -0.00652 -0.01054 -0.00655 -0.01012 149 2S 0.00169 -0.00387 -0.00426 -0.00478 0.01012 150 17 H 1S 0.00274 -0.00652 -0.01054 -0.00655 0.01012 151 2S 0.00169 -0.00387 -0.00426 -0.00478 -0.01012 111 112 113 114 115 111 3S 0.29680 112 3PX -0.00954 0.06632 113 3PY 0.04910 -0.01939 0.06750 114 3PZ -0.00000 0.00000 -0.00000 0.15121 115 4XX 0.00535 0.00370 0.00338 -0.00000 0.00169 116 4YY -0.00449 -0.00178 -0.00223 0.00000 -0.00081 117 4ZZ -0.01230 -0.00103 -0.00112 0.00000 -0.00009 118 4XY 0.00150 0.00534 -0.00251 0.00000 0.00038 119 4XZ -0.00000 -0.00000 0.00000 -0.00461 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00159 0.00000 121 9 H 1S 0.10931 0.08699 0.02883 -0.00000 0.01409 122 2S 0.03285 0.06062 0.02178 -0.00000 0.01255 123 10 H 1S -0.05036 -0.00209 0.01056 -0.00000 -0.00228 124 2S -0.04056 -0.00679 0.02162 -0.00000 -0.00075 125 11 H 1S 0.03936 0.00265 -0.03069 0.00000 -0.00178 126 2S 0.03486 0.00268 -0.03705 0.00000 -0.00306 127 12 H 1S 0.01891 -0.00652 -0.00323 0.00000 0.00131 128 2S 0.01977 -0.01151 -0.00454 0.00000 0.00256 129 13 H 1S 0.04656 -0.02080 0.02587 -0.00000 -0.00293 130 2S 0.04913 -0.02618 0.03499 -0.00000 -0.00251 131 14 O 1S -0.00406 0.00374 0.00545 -0.00000 0.00005 132 2S 0.01700 -0.01184 -0.01115 0.00000 0.00018 133 2PX 0.05791 -0.03837 0.01041 -0.00000 -0.00127 134 2PY -0.09755 0.03395 -0.04168 0.00000 -0.00325 135 2PZ 0.00000 -0.00000 0.00000 -0.05642 0.00000 136 3S 0.01173 -0.01548 0.00368 -0.00000 -0.00061 137 3PX 0.02845 -0.02182 0.00765 -0.00000 -0.00135 138 3PY -0.06618 0.02352 -0.03312 0.00000 -0.00258 139 3PZ 0.00000 -0.00000 0.00000 -0.04561 0.00000 140 4XX 0.00143 -0.00081 -0.00088 0.00000 0.00009 141 4YY 0.00136 0.00006 0.00073 -0.00000 0.00001 142 4ZZ -0.00129 0.00062 -0.00070 -0.00000 0.00002 143 4XY -0.00383 0.00186 -0.00136 0.00000 0.00000 144 4XZ 0.00000 -0.00000 0.00000 -0.00189 0.00000 145 4YZ -0.00000 0.00000 -0.00000 0.00131 -0.00000 146 15 H 1S 0.01453 0.01264 -0.00118 0.00000 0.00035 147 2S 0.00611 0.01809 -0.00028 0.00000 -0.00020 148 16 H 1S 0.00070 -0.01895 0.00864 -0.00297 -0.00083 149 2S 0.00157 -0.01261 0.00534 0.01084 -0.00072 150 17 H 1S 0.00070 -0.01895 0.00864 0.00297 -0.00083 151 2S 0.00157 -0.01261 0.00534 -0.01084 -0.00072 116 117 118 119 120 116 4YY 0.00108 117 4ZZ 0.00028 0.00092 118 4XY -0.00020 -0.00012 0.00135 119 4XZ 0.00000 0.00000 -0.00000 0.00028 120 4YZ -0.00000 -0.00000 0.00000 -0.00014 0.00069 121 9 H 1S -0.00809 -0.00608 0.00936 -0.00000 0.00000 122 2S -0.00716 -0.00195 0.00795 -0.00000 0.00000 123 10 H 1S 0.00522 0.00071 -0.00811 0.00000 -0.00000 124 2S 0.00197 0.00111 -0.00873 0.00000 -0.00000 125 11 H 1S -0.00059 -0.00010 -0.00159 0.00000 0.00000 126 2S 0.00020 -0.00037 -0.00170 0.00000 -0.00000 127 12 H 1S -0.00048 -0.00001 0.00076 -0.00000 0.00000 128 2S -0.00118 -0.00011 0.00169 -0.00000 0.00000 129 13 H 1S 0.00092 -0.00018 -0.00040 -0.00000 -0.00000 130 2S 0.00012 -0.00066 -0.00179 0.00000 -0.00000 131 14 O 1S 0.00027 0.00010 -0.00009 0.00000 -0.00000 132 2S -0.00048 -0.00012 0.00017 -0.00000 0.00000 133 2PX 0.00149 -0.00003 -0.00084 0.00000 -0.00000 134 2PY 0.00362 0.00033 -0.00010 -0.00000 -0.00000 135 2PZ -0.00000 0.00000 -0.00000 0.00200 -0.00225 136 3S 0.00004 -0.00041 -0.00146 0.00000 -0.00000 137 3PX 0.00157 -0.00004 -0.00079 0.00000 -0.00000 138 3PY 0.00295 0.00035 0.00039 -0.00000 -0.00000 139 3PZ -0.00000 0.00000 -0.00000 0.00178 -0.00216 140 4XX -0.00009 0.00000 0.00008 -0.00000 0.00000 141 4YY 0.00004 0.00004 0.00006 -0.00000 -0.00000 142 4ZZ -0.00004 -0.00001 0.00004 -0.00000 0.00000 143 4XY -0.00004 -0.00002 0.00002 -0.00000 0.00000 144 4XZ 0.00000 0.00000 -0.00000 0.00006 -0.00005 145 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00003 146 15 H 1S -0.00026 -0.00018 -0.00061 0.00000 0.00000 147 2S 0.00067 -0.00031 -0.00043 0.00000 -0.00000 148 16 H 1S 0.00077 0.00017 -0.00003 0.00073 0.00010 149 2S 0.00073 0.00007 -0.00001 0.00011 0.00035 150 17 H 1S 0.00077 0.00017 -0.00003 -0.00073 -0.00010 151 2S 0.00073 0.00007 -0.00001 -0.00011 -0.00035 121 122 123 124 125 121 9 H 1S 0.21687 122 2S 0.15838 0.13727 123 10 H 1S -0.02236 -0.02046 0.21569 124 2S -0.02150 -0.01956 0.16003 0.13630 125 11 H 1S -0.00999 -0.02086 -0.02176 -0.02154 0.21588 126 2S -0.02046 -0.03163 -0.02113 -0.02080 0.15999 127 12 H 1S 0.00335 0.00943 -0.01038 -0.02144 -0.02168 128 2S 0.00684 0.01841 -0.02154 -0.03253 -0.02139 129 13 H 1S -0.01123 -0.02037 0.00286 0.00546 -0.01025 130 2S -0.01898 -0.02920 0.00965 0.01934 -0.02012 131 14 O 1S -0.00024 -0.00122 -0.00084 -0.00096 -0.00032 132 2S 0.00147 0.00528 0.00183 0.00148 0.00079 133 2PX -0.00115 0.01280 0.00007 -0.00768 -0.00191 134 2PY -0.00792 -0.01197 -0.00832 -0.01758 -0.00093 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S -0.00745 -0.00801 0.00550 0.00729 0.00174 137 3PX -0.00277 0.00475 -0.00057 -0.00602 -0.00162 138 3PY -0.00536 -0.00677 -0.00894 -0.01652 -0.00119 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00060 0.00135 -0.00001 -0.00026 -0.00025 141 4YY 0.00033 0.00037 -0.00015 -0.00015 0.00012 142 4ZZ 0.00008 0.00009 -0.00010 -0.00007 0.00001 143 4XY -0.00004 -0.00058 -0.00014 -0.00002 -0.00022 144 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 145 4YZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 146 15 H 1S 0.00538 -0.00735 -0.00076 0.00007 -0.00083 147 2S 0.01156 -0.00360 -0.00313 -0.00407 -0.00157 148 16 H 1S -0.00681 0.00551 0.00046 -0.00166 0.00060 149 2S -0.00341 0.00462 -0.00077 -0.00288 -0.00000 150 17 H 1S -0.00681 0.00551 0.00046 -0.00166 0.00060 151 2S -0.00341 0.00462 -0.00077 -0.00288 -0.00000 126 127 128 129 130 126 2S 0.13644 127 12 H 1S -0.02111 0.21572 128 2S -0.02062 0.16046 0.13689 129 13 H 1S -0.02021 -0.02207 -0.02248 0.21445 130 2S -0.03080 -0.01906 -0.01933 0.15482 0.14496 131 14 O 1S -0.00083 0.00019 0.00171 0.00241 -0.00917 132 2S 0.00214 -0.00002 -0.00257 -0.00692 0.01505 133 2PX -0.00110 -0.00259 0.00365 0.01462 -0.07272 134 2PY 0.00039 -0.00204 -0.00859 0.00516 -0.04155 135 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 136 3S 0.00298 -0.00167 -0.00927 -0.00397 0.03702 137 3PX -0.00106 -0.00303 -0.00029 0.00930 -0.04761 138 3PY 0.00049 -0.00280 -0.00661 0.00042 -0.03715 139 3PZ -0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX -0.00020 0.00018 0.00079 0.00042 -0.00350 141 4YY 0.00007 -0.00002 0.00016 -0.00091 -0.00002 142 4ZZ 0.00007 0.00006 0.00012 -0.00088 -0.00077 143 4XY -0.00029 -0.00002 -0.00024 0.00106 0.00181 144 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 145 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 146 15 H 1S -0.00203 -0.00193 -0.00403 -0.00282 -0.00065 147 2S -0.00294 -0.00467 -0.00808 -0.00193 -0.01004 148 16 H 1S 0.00129 0.00018 0.00100 0.00045 -0.00536 149 2S 0.00053 -0.00017 0.00048 0.00021 -0.01029 150 17 H 1S 0.00129 0.00018 0.00100 0.00045 -0.00536 151 2S 0.00053 -0.00017 0.00048 0.00021 -0.01029 131 132 133 134 135 131 14 O 1S 2.07812 132 2S -0.18133 0.50189 133 2PX 0.03050 -0.05543 0.69996 134 2PY -0.02605 0.05548 0.11204 0.73152 135 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.56023 136 3S -0.23920 0.58397 -0.20412 0.13113 -0.00000 137 3PX 0.02847 -0.05074 0.42765 0.11387 0.00000 138 3PY -0.02434 0.04813 0.11805 0.47980 -0.00000 139 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.37402 140 4XX -0.01105 -0.01074 0.03381 0.00755 0.00000 141 4YY -0.01130 -0.01088 -0.00561 -0.02977 0.00000 142 4ZZ -0.01389 -0.00619 -0.00230 0.00461 0.00000 143 4XY -0.00030 -0.00072 -0.01658 0.02072 -0.00000 144 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.02531 145 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.02152 146 15 H 1S 0.00402 -0.01139 -0.03000 -0.00574 -0.00000 147 2S -0.00333 0.00389 0.00767 0.07547 -0.00000 148 16 H 1S -0.00280 0.00829 0.02329 0.00108 -0.04478 149 2S -0.00292 0.00918 0.05284 0.02169 -0.06903 150 17 H 1S -0.00280 0.00829 0.02329 0.00108 0.04478 151 2S -0.00292 0.00918 0.05284 0.02169 0.06903 136 137 138 139 140 136 3S 0.73404 137 3PX -0.13530 0.26642 138 3PY 0.08635 0.10128 0.32024 139 3PZ -0.00000 0.00000 -0.00000 0.25125 140 4XX -0.01942 0.02050 0.00652 0.00000 0.00220 141 4YY -0.01503 -0.00458 -0.01921 0.00000 -0.00029 142 4ZZ -0.00594 -0.00086 0.00264 0.00000 0.00015 143 4XY 0.00543 -0.00855 0.01201 -0.00000 -0.00064 144 4XZ -0.00000 0.00000 -0.00000 0.01673 0.00000 145 4YZ 0.00000 0.00000 0.00000 -0.01415 -0.00000 146 15 H 1S -0.01160 -0.01985 -0.00357 -0.00000 -0.00181 147 2S 0.01076 0.01038 0.05326 -0.00000 -0.00105 148 16 H 1S 0.01211 0.01765 0.00224 -0.03457 -0.00051 149 2S 0.00640 0.03650 0.01876 -0.05062 0.00080 150 17 H 1S 0.01211 0.01765 0.00224 0.03457 -0.00051 151 2S 0.00640 0.03650 0.01876 0.05062 0.00080 141 142 143 144 145 141 4YY 0.00172 142 4ZZ 0.00006 0.00032 143 4XY -0.00078 0.00032 0.00128 144 4XZ 0.00000 0.00000 -0.00000 0.00116 145 4YZ -0.00000 -0.00000 0.00000 -0.00099 0.00086 146 15 H 1S 0.00129 -0.00084 0.00111 -0.00000 -0.00000 147 2S -0.00143 -0.00037 0.00231 -0.00000 0.00000 148 16 H 1S 0.00029 0.00045 -0.00038 -0.00093 0.00145 149 2S -0.00029 0.00042 -0.00061 -0.00218 0.00233 150 17 H 1S 0.00029 0.00045 -0.00038 0.00093 -0.00145 151 2S -0.00029 0.00042 -0.00061 0.00218 -0.00233 146 147 148 149 150 146 15 H 1S 0.20980 147 2S 0.14649 0.12475 148 16 H 1S -0.02164 -0.03279 0.20908 149 2S -0.03653 -0.02646 0.14734 0.11857 150 17 H 1S -0.02164 -0.03279 -0.01668 -0.03651 0.20908 151 2S -0.03653 -0.02646 -0.03651 -0.03657 0.14734 151 151 2S 0.11857 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05141 2 2S -0.01158 0.29928 3 2PX 0.00000 0.00000 0.39689 4 2PY 0.00000 0.00000 0.00000 0.41123 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40365 6 3S -0.03652 0.25069 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11987 -0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11257 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11126 10 4XX -0.00134 -0.00293 0.00000 0.00000 0.00000 11 4YY -0.00149 0.00037 0.00000 0.00000 0.00000 12 4ZZ -0.00151 0.00063 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 -0.00020 -0.00133 -0.00017 -0.00000 17 2S -0.00020 0.00544 0.02763 0.00342 0.00000 18 2PX -0.00114 0.02058 0.06360 0.01115 0.00000 19 2PY -0.00016 0.00297 0.01126 -0.00086 0.00000 20 2PZ -0.00000 0.00000 0.00000 0.00000 0.00345 21 3S -0.00004 0.00521 0.02840 0.00347 0.00000 22 3PX 0.00039 0.00309 0.00316 0.00324 0.00000 23 3PY 0.00032 -0.00165 -0.00241 0.00102 0.00000 24 3PZ 0.00000 -0.00000 -0.00000 0.00000 0.00209 25 4XX -0.00014 0.00282 0.00233 0.00112 0.00000 26 4YY 0.00001 -0.00060 -0.00181 -0.00000 0.00000 27 4ZZ 0.00000 -0.00014 -0.00031 -0.00004 -0.00000 28 4XY -0.00005 0.00079 0.00199 0.00031 0.00000 29 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00143 30 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00006 31 3 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00004 -0.00010 -0.00009 -0.00000 33 2PX 0.00000 -0.00005 -0.00010 -0.00011 -0.00000 34 2PY 0.00000 -0.00013 -0.00038 -0.00022 -0.00000 35 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 36 3S 0.00012 -0.00263 -0.00412 -0.00308 -0.00000 37 3PX 0.00001 -0.00044 0.00181 -0.00033 -0.00000 38 3PY 0.00016 -0.00218 -0.00582 -0.00186 -0.00000 39 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 40 4XX -0.00000 0.00000 0.00001 0.00001 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 0.00002 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 0.00000 0.00000 49 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 51 3S -0.00000 0.00001 0.00006 0.00003 0.00000 52 3PX -0.00000 0.00007 0.00026 0.00006 -0.00000 53 3PY -0.00000 0.00002 0.00007 -0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 63 2PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 64 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 65 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 66 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 67 3PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 69 3PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 72 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 78 2PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 79 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 80 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 81 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 82 3PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 83 3PY -0.00000 -0.00000 0.00000 0.00000 -0.00000 84 3PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 -0.00000 86 4YY 0.00000 0.00000 -0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 90 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 91 7 C 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 92 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 93 2PX -0.00000 0.00000 -0.00000 0.00000 0.00000 94 2PY -0.00000 0.00000 -0.00000 0.00000 0.00000 95 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 96 3S 0.00000 0.00000 -0.00000 0.00000 0.00000 97 3PX -0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.00000 -0.00000 0.00001 0.00000 99 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 100 4XX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 101 4YY -0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 103 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 104 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 105 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 106 8 C 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 107 2S 0.00000 -0.00000 0.00000 -0.00001 -0.00000 108 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 109 2PY 0.00000 -0.00001 0.00000 -0.00003 -0.00000 110 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 3S 0.00000 -0.00004 -0.00007 -0.00054 -0.00000 112 3PX 0.00001 -0.00013 -0.00016 -0.00033 -0.00000 113 3PY 0.00001 0.00011 -0.00032 0.00024 0.00000 114 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00006 115 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 116 4YY 0.00000 -0.00000 -0.00000 0.00000 0.00000 117 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 118 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 119 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 121 9 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 122 2S -0.00001 0.00013 -0.00001 0.00068 0.00000 123 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 124 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 125 11 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 126 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S -0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00000 0.00001 0.00002 0.00000 -0.00000 131 14 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00001 -0.00008 -0.00000 -0.00000 133 2PX 0.00000 -0.00011 -0.00055 0.00000 -0.00000 134 2PY -0.00000 0.00001 0.00003 0.00000 -0.00000 135 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.00002 136 3S 0.00000 -0.00009 -0.00127 -0.00012 -0.00000 137 3PX 0.00013 -0.00328 -0.00948 0.00004 -0.00000 138 3PY -0.00001 0.00031 0.00076 0.00009 -0.00000 139 3PZ -0.00000 0.00000 0.00000 -0.00000 -0.00071 140 4XX -0.00000 -0.00000 0.00009 -0.00000 -0.00000 141 4YY 0.00000 -0.00000 -0.00001 -0.00000 0.00000 142 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 143 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 144 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 146 15 H 1S -0.00177 0.02897 0.00001 0.09847 0.00000 147 2S -0.00044 0.00944 -0.00003 0.05675 0.00000 148 16 H 1S -0.00168 0.02731 0.02361 0.01062 0.06258 149 2S -0.00044 0.00925 0.01392 0.00583 0.03664 150 17 H 1S -0.00168 0.02731 0.02361 0.01062 0.06258 151 2S -0.00044 0.00925 0.01392 0.00583 0.03664 6 7 8 9 10 6 3S 0.40482 7 3PX 0.00000 0.12012 8 3PY 0.00000 -0.00000 0.09940 9 3PZ 0.00000 0.00000 0.00000 0.09618 10 4XX -0.00159 0.00000 0.00000 0.00000 0.00100 11 4YY 0.00024 0.00000 0.00000 0.00000 -0.00017 12 4ZZ 0.00043 0.00000 0.00000 0.00000 -0.00001 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 0.00035 -0.00153 0.00014 0.00000 -0.00011 17 2S 0.00007 0.02065 -0.00008 -0.00000 0.00241 18 2PX 0.03997 0.02822 0.00893 0.00000 0.00163 19 2PY 0.00569 0.00810 -0.00135 0.00000 0.00103 20 2PZ 0.00000 0.00000 0.00000 0.00402 0.00000 21 3S 0.00002 0.02455 -0.00029 -0.00000 0.00218 22 3PX -0.01410 -0.00060 0.00154 0.00000 0.00106 23 3PY -0.00540 -0.00216 -0.00258 -0.00000 0.00004 24 3PZ -0.00000 -0.00000 -0.00000 0.00150 0.00000 25 4XX 0.00774 0.00318 0.00069 0.00000 -0.00002 26 4YY -0.00436 -0.00400 -0.00035 0.00000 -0.00006 27 4ZZ 0.00007 -0.00007 0.00011 0.00000 -0.00004 28 4XY 0.00078 0.00041 0.00030 0.00000 -0.00008 29 4XZ -0.00000 -0.00000 0.00000 0.00084 -0.00000 30 4YZ -0.00000 -0.00000 -0.00000 0.00009 -0.00000 31 3 C 1S 0.00010 0.00013 0.00006 0.00000 0.00000 32 2S -0.00190 -0.00210 -0.00117 -0.00000 -0.00000 33 2PX -0.00259 -0.00169 -0.00125 -0.00000 -0.00000 34 2PY -0.00438 -0.00474 -0.00157 0.00000 -0.00001 35 2PZ -0.00000 -0.00000 -0.00000 -0.00079 -0.00000 36 3S -0.02286 -0.01618 -0.00702 -0.00000 -0.00010 37 3PX 0.00241 0.00277 0.00141 -0.00000 -0.00003 38 3PY -0.01654 -0.01405 -0.00147 0.00000 -0.00014 39 3PZ -0.00000 -0.00000 -0.00000 -0.00297 -0.00000 40 4XX 0.00016 0.00018 0.00019 0.00000 0.00000 41 4YY -0.00015 -0.00017 -0.00012 -0.00000 0.00000 42 4ZZ 0.00004 0.00003 0.00002 -0.00000 -0.00000 43 4XY 0.00004 0.00008 0.00011 0.00000 0.00000 44 4XZ -0.00000 0.00000 -0.00000 0.00001 0.00000 45 4YZ -0.00000 -0.00000 -0.00000 0.00002 0.00000 46 4 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 47 2S 0.00001 0.00003 0.00002 0.00000 0.00000 48 2PX 0.00009 0.00016 0.00005 0.00000 0.00000 49 2PY 0.00004 0.00007 0.00003 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 51 3S 0.00037 0.00097 0.00060 0.00000 0.00000 52 3PX 0.00220 0.00274 0.00069 -0.00000 0.00000 53 3PY 0.00086 0.00106 0.00001 -0.00000 -0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00012 -0.00000 55 4XX 0.00000 0.00000 0.00000 -0.00000 0.00000 56 4YY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 57 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 58 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 59 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 60 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 61 5 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 -0.00002 -0.00000 -0.00000 67 3PX -0.00001 -0.00003 -0.00002 -0.00000 -0.00000 68 3PY 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 69 3PZ 0.00000 0.00000 -0.00000 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 82 3PX -0.00001 -0.00000 0.00000 0.00000 -0.00000 83 3PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 84 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 87 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 88 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 90 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 92 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 93 2PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 94 2PY 0.00000 -0.00000 -0.00001 -0.00000 0.00000 95 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 96 3S -0.00001 -0.00002 0.00002 0.00000 -0.00000 97 3PX -0.00001 0.00002 0.00001 0.00000 0.00000 98 3PY -0.00005 -0.00005 -0.00001 0.00000 -0.00000 99 3PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 100 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 101 4YY 0.00000 0.00000 -0.00000 0.00000 0.00000 102 4ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 103 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 104 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 105 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 106 8 C 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 107 2S -0.00002 0.00005 -0.00017 -0.00000 -0.00000 108 2PX -0.00000 -0.00009 0.00016 0.00000 -0.00000 109 2PY -0.00049 -0.00006 0.00008 0.00000 -0.00000 110 2PZ -0.00000 -0.00000 0.00000 -0.00022 -0.00000 111 3S -0.00070 -0.00036 -0.00183 -0.00000 -0.00000 112 3PX 0.00001 -0.00104 -0.00029 -0.00000 -0.00000 113 3PY -0.00182 -0.00118 0.00094 0.00000 -0.00002 114 3PZ -0.00000 -0.00000 0.00000 -0.00099 -0.00000 115 4XX 0.00003 0.00001 0.00003 0.00000 -0.00000 116 4YY -0.00007 -0.00005 -0.00004 0.00000 0.00000 117 4ZZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 118 4XY 0.00001 -0.00001 0.00002 0.00000 0.00000 119 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 120 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 121 9 H 1S 0.00014 -0.00018 0.00081 0.00000 -0.00000 122 2S 0.00205 -0.00038 0.00471 0.00000 -0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00001 0.00000 0.00000 -0.00000 -0.00000 125 11 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 126 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00023 0.00042 0.00005 -0.00000 0.00000 131 14 O 1S 0.00002 0.00004 0.00001 0.00000 -0.00000 132 2S -0.00071 -0.00104 -0.00013 -0.00000 0.00000 133 2PX -0.00722 -0.00942 0.00024 -0.00000 0.00003 134 2PY 0.00049 0.00046 -0.00058 -0.00000 0.00000 135 2PZ 0.00000 0.00000 -0.00000 -0.00024 0.00000 136 3S 0.00008 -0.00098 -0.00081 -0.00000 -0.00001 137 3PX -0.03196 -0.02838 0.00051 -0.00000 0.00054 138 3PY 0.00267 0.00215 -0.00204 -0.00000 0.00001 139 3PZ 0.00000 0.00000 -0.00000 -0.00143 -0.00000 140 4XX -0.00047 -0.00006 -0.00000 -0.00000 0.00001 141 4YY 0.00008 -0.00014 0.00002 0.00000 -0.00000 142 4ZZ 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 143 4XY -0.00003 -0.00004 -0.00006 -0.00000 0.00000 144 4XZ -0.00000 -0.00000 -0.00000 0.00001 0.00000 145 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 146 15 H 1S 0.03575 -0.00000 0.06586 0.00000 -0.00092 147 2S -0.00834 -0.00006 0.05765 0.00000 -0.00219 148 16 H 1S 0.03138 0.01688 0.00732 0.04265 -0.00046 149 2S -0.00275 0.01626 0.00631 0.03825 -0.00041 150 17 H 1S 0.03138 0.01688 0.00732 0.04265 -0.00046 151 2S -0.00275 0.01626 0.00631 0.03825 -0.00041 11 12 13 14 15 11 4YY 0.00155 12 4ZZ -0.00014 0.00110 13 4XY -0.00000 0.00000 0.00059 14 4XZ 0.00000 0.00000 0.00000 0.00098 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00057 16 2 C 1S 0.00000 0.00000 -0.00004 -0.00000 0.00000 17 2S -0.00024 -0.00030 0.00071 -0.00000 -0.00000 18 2PX -0.00059 -0.00065 0.00141 0.00000 -0.00000 19 2PY -0.00000 -0.00006 0.00016 0.00000 -0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00056 0.00010 21 3S -0.00044 -0.00098 0.00041 -0.00000 -0.00000 22 3PX -0.00074 -0.00024 0.00003 -0.00000 -0.00000 23 3PY -0.00007 0.00003 0.00025 0.00000 -0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00050 0.00004 25 4XX -0.00006 0.00002 -0.00000 -0.00000 -0.00000 26 4YY 0.00002 -0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 28 4XY -0.00001 -0.00003 -0.00003 -0.00000 -0.00000 29 4XZ -0.00000 0.00000 -0.00000 -0.00019 0.00004 30 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 31 3 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 32 2S 0.00001 -0.00000 0.00000 0.00000 0.00000 33 2PX 0.00001 -0.00000 0.00000 0.00000 0.00000 34 2PY 0.00002 -0.00000 0.00002 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00022 0.00002 -0.00004 -0.00000 0.00000 37 3PX 0.00011 -0.00009 0.00009 0.00000 0.00000 38 3PY 0.00018 0.00005 -0.00007 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.00000 0.00003 0.00002 40 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 41 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 42 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 43 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 44 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 47 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 48 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 49 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 50 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 51 3S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 52 3PX -0.00000 -0.00000 0.00001 0.00000 -0.00000 53 3PY 0.00000 -0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 55 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 56 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 66 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 68 3PY 0.00000 -0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 70 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 71 4YY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 72 4ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 73 4XY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 74 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 75 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 78 2PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 79 2PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 81 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 83 3PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 85 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 86 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 87 4ZZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 88 4XY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 89 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 91 7 C 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 92 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 93 2PX -0.00000 0.00000 0.00000 0.00000 -0.00000 94 2PY -0.00000 0.00000 0.00000 0.00000 -0.00000 95 2PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 96 3S -0.00000 0.00000 0.00000 0.00000 -0.00000 97 3PX -0.00000 0.00000 0.00000 0.00000 -0.00000 98 3PY -0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 100 4XX 0.00000 -0.00000 -0.00000 0.00000 0.00000 101 4YY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 102 4ZZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 106 8 C 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 107 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 108 2PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 109 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 110 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 111 3S 0.00002 -0.00000 -0.00001 0.00000 0.00000 112 3PX 0.00003 -0.00001 -0.00001 -0.00000 0.00000 113 3PY -0.00000 0.00002 -0.00002 0.00000 0.00000 114 3PZ -0.00000 0.00000 -0.00000 0.00000 0.00001 115 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 119 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 120 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 122 2S -0.00003 0.00000 0.00001 0.00000 -0.00000 123 10 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 124 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 127 12 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 128 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 129 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 130 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 131 14 O 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 132 2S -0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX -0.00000 0.00000 0.00001 0.00000 -0.00000 134 2PY 0.00000 0.00000 -0.00000 0.00000 0.00000 135 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00001 0.00002 0.00000 0.00000 0.00000 137 3PX -0.00011 0.00006 0.00009 0.00000 -0.00000 138 3PY -0.00000 0.00000 0.00001 0.00000 0.00000 139 3PZ -0.00000 -0.00000 0.00000 0.00019 0.00000 140 4XX -0.00000 -0.00000 0.00000 0.00000 -0.00000 141 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 142 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 143 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 144 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 145 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 146 15 H 1S 0.00712 -0.00077 0.00000 -0.00000 0.00000 147 2S 0.00547 -0.00183 0.00000 -0.00000 0.00000 148 16 H 1S -0.00066 0.00267 0.00049 0.00224 0.00120 149 2S -0.00132 0.00233 0.00009 0.00046 0.00024 150 17 H 1S -0.00066 0.00267 0.00049 0.00224 0.00120 151 2S -0.00132 0.00233 0.00009 0.00046 0.00024 16 17 18 19 20 16 2 C 1S 2.05411 17 2S -0.01613 0.36192 18 2PX 0.00000 0.00000 0.43167 19 2PY 0.00000 0.00000 -0.00000 0.42865 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.25706 21 3S -0.02708 0.21578 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00353 -0.00000 -0.00000 23 3PY 0.00000 0.00000 -0.00000 0.04809 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08155 25 4XX -0.00117 -0.00445 0.00000 0.00000 0.00000 26 4YY -0.00118 -0.00430 0.00000 0.00000 0.00000 27 4ZZ -0.00078 -0.01336 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 -0.00026 -0.00006 -0.00152 -0.00000 32 2S -0.00025 0.00696 0.00102 0.02762 0.00000 33 2PX -0.00006 0.00092 -0.00029 0.00351 0.00000 34 2PY -0.00159 0.03050 0.00348 0.08014 0.00000 35 2PZ -0.00000 0.00000 0.00000 0.00000 0.00667 36 3S 0.00020 0.00452 0.00285 0.03693 0.00000 37 3PX 0.00054 -0.00295 0.01648 0.00337 0.00000 38 3PY -0.00037 0.00344 0.00310 0.01412 0.00000 39 3PZ -0.00000 0.00000 0.00000 0.00000 0.00855 40 4XX 0.00000 -0.00036 0.00002 -0.00114 -0.00000 41 4YY -0.00016 0.00299 0.00036 0.00254 0.00000 42 4ZZ 0.00000 -0.00020 -0.00001 -0.00053 0.00000 43 4XY -0.00002 0.00028 0.00070 0.00040 0.00000 44 4XZ -0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ -0.00000 0.00000 0.00000 0.00000 0.00075 46 4 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 -0.00006 -0.00018 -0.00000 48 2PX 0.00000 -0.00009 -0.00009 -0.00036 -0.00000 49 2PY 0.00000 -0.00013 -0.00012 -0.00035 -0.00000 50 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00003 51 3S 0.00013 -0.00227 -0.00340 -0.00299 -0.00000 52 3PX 0.00021 -0.00297 -0.00267 -0.00121 0.00000 53 3PY 0.00010 -0.00091 -0.00024 0.00085 0.00000 54 3PZ 0.00000 -0.00000 0.00000 0.00000 0.00054 55 4XX 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 56 4YY -0.00000 0.00001 0.00001 0.00004 0.00000 57 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY -0.00000 0.00002 0.00001 0.00008 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 0.00002 0.00003 0.00010 0.00000 67 3PX -0.00000 0.00001 0.00004 -0.00002 -0.00000 68 3PY -0.00000 0.00003 0.00003 0.00026 0.00000 69 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.00001 70 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 71 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 72 4ZZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 73 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 74 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 75 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 76 6 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 77 2S -0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 79 2PY -0.00000 -0.00000 0.00000 0.00000 0.00000 80 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 81 3S -0.00000 0.00000 -0.00000 0.00000 0.00000 82 3PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 83 3PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 84 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 85 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 86 4YY -0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 88 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 91 7 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 92 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 94 2PY -0.00000 0.00000 -0.00000 0.00000 0.00000 95 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 96 3S -0.00000 0.00001 0.00000 0.00011 0.00000 97 3PX 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 98 3PY -0.00000 0.00005 0.00000 0.00027 0.00000 99 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00001 100 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 101 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 102 4ZZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 103 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 104 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 105 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 106 8 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00005 -0.00001 -0.00016 -0.00000 108 2PX 0.00000 -0.00003 0.00000 -0.00011 -0.00000 109 2PY 0.00000 -0.00020 -0.00002 -0.00060 -0.00000 110 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00002 111 3S -0.00001 -0.00082 -0.00101 -0.00505 -0.00000 112 3PX -0.00002 -0.00022 0.00031 -0.00209 -0.00000 113 3PY 0.00001 -0.00104 -0.00094 -0.00168 -0.00000 114 3PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00028 115 4XX 0.00000 -0.00000 0.00000 -0.00002 -0.00000 116 4YY -0.00000 0.00002 -0.00001 0.00009 0.00000 117 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 118 4XY -0.00000 -0.00000 -0.00000 0.00001 0.00000 119 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 120 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 121 9 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 122 2S 0.00001 -0.00030 -0.00020 -0.00098 -0.00000 123 10 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 124 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 127 12 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 128 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 129 13 H 1S 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 130 2S 0.00003 -0.00086 -0.00156 -0.00056 -0.00000 131 14 O 1S 0.00000 -0.00028 -0.00123 -0.00085 -0.00000 132 2S -0.00015 0.00398 0.01802 0.01277 0.00000 133 2PX -0.00101 0.02510 0.02432 0.04066 0.00000 134 2PY -0.00076 0.01766 0.04041 0.00770 0.00000 135 2PZ -0.00000 0.00000 0.00000 0.00000 0.02811 136 3S -0.00082 -0.01101 0.00730 0.00158 0.00000 137 3PX -0.00475 0.03797 0.00529 0.03041 0.00000 138 3PY -0.00363 0.02665 0.03229 -0.00337 -0.00000 139 3PZ -0.00000 0.00000 0.00000 -0.00000 0.05779 140 4XX -0.00018 0.00262 -0.00012 0.00531 0.00000 141 4YY -0.00006 0.00115 0.00412 -0.00038 -0.00000 142 4ZZ 0.00001 -0.00067 -0.00045 -0.00022 0.00000 143 4XY -0.00058 0.00331 0.00272 0.00097 0.00000 144 4XZ -0.00000 0.00000 0.00000 0.00000 0.00300 145 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00223 146 15 H 1S 0.00000 -0.00015 -0.00031 -0.00022 -0.00000 147 2S 0.00019 -0.00323 -0.00303 -0.00460 -0.00000 148 16 H 1S 0.00000 -0.00015 -0.00042 -0.00000 0.00007 149 2S 0.00014 -0.00241 -0.00494 -0.00004 -0.00023 150 17 H 1S 0.00000 -0.00015 -0.00042 -0.00000 0.00007 151 2S 0.00014 -0.00241 -0.00494 -0.00004 -0.00023 21 22 23 24 25 21 3S 0.26902 22 3PX 0.00000 0.04052 23 3PY 0.00000 -0.00000 0.06531 24 3PZ 0.00000 0.00000 0.00000 0.08077 25 4XX -0.00235 0.00000 0.00000 0.00000 0.00387 26 4YY -0.00432 0.00000 0.00000 0.00000 -0.00103 27 4ZZ -0.00638 0.00000 0.00000 0.00000 0.00007 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 0.00036 0.00009 0.00063 0.00000 0.00001 32 2S -0.00057 -0.00036 -0.00191 -0.00000 -0.00062 33 2PX 0.00097 0.01464 0.00181 0.00000 0.00004 34 2PY 0.04073 0.00034 0.01337 0.00000 -0.00200 35 2PZ 0.00000 0.00000 0.00000 0.01068 -0.00000 36 3S -0.01812 -0.00146 -0.03268 -0.00000 -0.00601 37 3PX -0.00140 -0.00537 0.00000 0.00000 0.00001 38 3PY -0.01146 -0.00137 -0.00414 0.00000 -0.00500 39 3PZ -0.00000 -0.00000 0.00000 0.01354 -0.00000 40 4XX -0.00170 0.00004 -0.00161 -0.00000 0.00002 41 4YY 0.00424 -0.00022 0.00242 0.00000 -0.00004 42 4ZZ -0.00030 0.00002 -0.00020 -0.00000 0.00001 43 4XY 0.00018 -0.00007 0.00003 0.00000 0.00000 44 4XZ -0.00000 -0.00000 -0.00000 0.00001 0.00000 45 4YZ 0.00000 -0.00000 0.00000 0.00052 -0.00000 46 4 C 1S 0.00007 -0.00003 0.00015 0.00000 -0.00000 47 2S -0.00099 0.00060 -0.00190 -0.00000 0.00000 48 2PX -0.00164 0.00229 -0.00202 -0.00000 0.00002 49 2PY -0.00395 0.00303 -0.00429 -0.00000 0.00001 50 2PZ -0.00000 0.00000 -0.00000 0.00028 -0.00000 51 3S -0.00907 0.00384 -0.01164 -0.00000 0.00003 52 3PX -0.00512 0.00293 0.00171 -0.00000 0.00067 53 3PY -0.00150 0.00746 0.00185 0.00000 0.00063 54 3PZ 0.00000 0.00000 0.00000 0.00136 0.00000 55 4XX -0.00028 0.00005 -0.00035 -0.00000 0.00000 56 4YY 0.00030 -0.00010 0.00034 0.00000 -0.00000 57 4ZZ 0.00003 -0.00003 0.00004 -0.00000 -0.00000 58 4XY 0.00012 0.00006 0.00011 0.00000 -0.00000 59 4XZ 0.00000 -0.00000 -0.00000 0.00004 -0.00000 60 4YZ 0.00000 -0.00000 0.00000 0.00005 -0.00000 61 5 C 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 62 2S 0.00004 -0.00002 0.00008 0.00000 -0.00000 63 2PX 0.00004 0.00002 0.00008 0.00000 -0.00000 64 2PY 0.00012 -0.00015 0.00026 0.00000 -0.00000 65 2PZ 0.00000 -0.00000 0.00000 -0.00001 -0.00000 66 3S 0.00055 0.00008 0.00150 0.00000 0.00000 67 3PX 0.00017 0.00000 0.00018 0.00000 -0.00000 68 3PY 0.00124 -0.00023 0.00243 0.00000 0.00001 69 3PZ 0.00000 -0.00000 0.00000 -0.00023 0.00000 70 4XX -0.00000 0.00000 -0.00001 -0.00000 0.00000 71 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 72 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 73 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 75 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 76 6 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 0.00001 0.00000 -0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 81 3S 0.00000 0.00000 -0.00001 -0.00000 -0.00000 82 3PX -0.00000 0.00003 -0.00002 -0.00000 -0.00000 83 3PY 0.00009 0.00001 0.00002 0.00000 -0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00006 -0.00000 85 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 87 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 90 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 91 7 C 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 92 2S 0.00004 -0.00000 0.00006 0.00000 -0.00000 93 2PX -0.00000 -0.00001 0.00000 0.00000 0.00000 94 2PY 0.00017 -0.00003 0.00027 0.00000 -0.00000 95 2PZ 0.00000 -0.00000 0.00000 -0.00001 -0.00000 96 3S 0.00049 -0.00003 0.00069 0.00000 -0.00000 97 3PX -0.00005 -0.00001 -0.00001 0.00000 0.00000 98 3PY 0.00139 -0.00014 0.00142 0.00000 -0.00000 99 3PZ 0.00000 -0.00000 0.00000 -0.00012 -0.00000 100 4XX -0.00000 0.00000 -0.00000 -0.00000 0.00000 101 4YY -0.00000 -0.00000 0.00000 -0.00000 0.00000 102 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 103 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 104 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 105 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 106 8 C 1S 0.00007 -0.00001 0.00007 0.00000 -0.00000 107 2S -0.00111 0.00003 -0.00047 -0.00000 0.00000 108 2PX -0.00014 -0.00043 0.00029 0.00000 0.00000 109 2PY -0.00620 0.00250 -0.00477 -0.00000 0.00000 110 2PZ -0.00000 0.00000 -0.00000 0.00038 -0.00000 111 3S -0.00780 0.00210 -0.00408 -0.00000 0.00008 112 3PX -0.00183 -0.00204 -0.00110 -0.00000 0.00002 113 3PY -0.00805 0.00425 -0.00142 0.00000 0.00003 114 3PZ -0.00000 0.00000 -0.00000 0.00096 -0.00000 115 4XX -0.00020 -0.00002 -0.00025 -0.00000 0.00000 116 4YY 0.00039 0.00005 0.00036 0.00000 -0.00000 117 4ZZ 0.00004 -0.00000 0.00003 -0.00000 -0.00000 118 4XY -0.00005 -0.00002 -0.00004 -0.00000 -0.00000 119 4XZ -0.00000 0.00000 -0.00000 0.00001 -0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00000 121 9 H 1S -0.00057 -0.00053 -0.00064 -0.00000 0.00000 122 2S -0.00376 -0.00187 -0.00294 -0.00000 0.00006 123 10 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 124 2S -0.00005 0.00001 -0.00006 -0.00000 0.00000 125 11 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 126 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 127 12 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 128 2S -0.00005 0.00001 -0.00008 -0.00000 0.00000 129 13 H 1S -0.00065 -0.00057 -0.00059 -0.00000 0.00000 130 2S -0.00403 -0.00109 -0.00012 0.00000 0.00027 131 14 O 1S 0.00125 0.00003 -0.00023 -0.00000 -0.00018 132 2S -0.02089 -0.00667 -0.00014 -0.00000 0.00195 133 2PX 0.00435 0.00110 0.01336 0.00000 -0.00401 134 2PY 0.01147 0.00068 0.00673 0.00000 0.00733 135 2PZ 0.00000 -0.00000 0.00000 0.02841 0.00000 136 3S -0.06088 -0.00970 -0.00492 -0.00000 0.00423 137 3PX 0.00709 0.00967 0.02145 0.00000 -0.00551 138 3PY 0.02301 0.00161 0.02448 0.00000 0.00911 139 3PZ 0.00000 -0.00000 0.00000 0.06334 0.00000 140 4XX 0.00130 -0.00099 0.00247 0.00000 -0.00023 141 4YY 0.00236 0.00086 -0.00142 -0.00000 0.00033 142 4ZZ -0.00071 0.00054 0.00033 -0.00000 -0.00001 143 4XY 0.00069 0.00004 0.00011 0.00000 0.00000 144 4XZ 0.00000 -0.00000 -0.00000 0.00117 -0.00000 145 4YZ 0.00000 0.00000 -0.00000 0.00088 0.00000 146 15 H 1S -0.00153 -0.00194 -0.00038 0.00000 -0.00001 147 2S -0.00695 -0.00270 0.00275 0.00000 -0.00076 148 16 H 1S -0.00199 0.00038 0.00004 -0.00018 0.00004 149 2S -0.00699 0.00096 0.00028 -0.00170 -0.00014 150 17 H 1S -0.00199 0.00038 0.00004 -0.00018 0.00004 151 2S -0.00699 0.00096 0.00028 -0.00170 -0.00014 26 27 28 29 30 26 4YY 0.00386 27 4ZZ 0.00016 0.00133 28 4XY 0.00000 -0.00000 0.00289 29 4XZ -0.00000 0.00000 0.00000 0.00146 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00129 31 3 C 1S -0.00019 0.00000 -0.00001 -0.00000 -0.00000 32 2S 0.00358 -0.00016 0.00022 0.00000 0.00000 33 2PX 0.00035 -0.00003 0.00107 0.00000 0.00000 34 2PY 0.00461 -0.00038 0.00056 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00170 36 3S 0.00990 -0.00012 -0.00001 -0.00000 0.00000 37 3PX 0.00020 0.00021 -0.00056 -0.00000 0.00000 38 3PY 0.00550 -0.00023 -0.00008 -0.00000 0.00000 39 3PZ 0.00000 -0.00000 -0.00000 -0.00002 0.00147 40 4XX -0.00004 0.00000 -0.00000 0.00000 -0.00000 41 4YY -0.00003 -0.00006 -0.00004 -0.00000 0.00000 42 4ZZ -0.00005 0.00001 -0.00000 0.00000 -0.00000 43 4XY 0.00002 -0.00000 -0.00011 -0.00000 -0.00000 44 4XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 45 4YZ 0.00000 -0.00000 -0.00000 0.00002 -0.00011 46 4 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00006 0.00000 -0.00000 49 2PY 0.00002 0.00000 0.00003 0.00000 -0.00000 50 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00001 51 3S 0.00014 0.00008 0.00015 0.00000 0.00000 52 3PX -0.00068 0.00012 0.00026 -0.00000 -0.00000 53 3PY -0.00045 0.00003 0.00024 -0.00000 -0.00000 54 3PZ -0.00000 -0.00000 0.00000 0.00000 0.00015 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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 67 3PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 68 3PY -0.00002 0.00000 0.00000 0.00000 -0.00000 69 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 70 4XX -0.00000 0.00000 0.00000 0.00000 -0.00000 71 4YY -0.00000 0.00000 -0.00000 0.00000 -0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.00000 0.00000 73 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 74 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 75 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 76 6 C 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 77 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 78 2PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 79 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 80 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 81 3S 0.00000 -0.00000 -0.00000 0.00000 0.00000 82 3PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 83 3PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 84 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 85 4XX 0.00000 -0.00000 0.00000 0.00000 0.00000 86 4YY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 89 4XZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 90 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 91 7 C 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 92 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 93 2PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 94 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 95 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 96 3S 0.00000 0.00000 -0.00000 -0.00000 0.00000 97 3PX -0.00000 0.00000 0.00000 0.00000 -0.00000 98 3PY 0.00001 0.00000 -0.00000 -0.00000 0.00000 99 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 100 4XX 0.00000 -0.00000 0.00000 -0.00000 0.00000 101 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 102 4ZZ 0.00000 -0.00000 0.00000 0.00000 0.00000 103 4XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 104 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 105 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 107 2S 0.00000 -0.00000 0.00001 0.00000 0.00000 108 2PX 0.00000 -0.00000 0.00000 0.00000 0.00000 109 2PY 0.00002 -0.00000 0.00003 0.00000 0.00000 110 2PZ -0.00000 0.00000 0.00000 0.00000 0.00001 111 3S -0.00012 -0.00005 0.00015 0.00000 -0.00000 112 3PX -0.00003 -0.00003 -0.00005 0.00000 -0.00000 113 3PY -0.00008 -0.00004 0.00018 0.00000 -0.00000 114 3PZ -0.00000 -0.00000 0.00000 0.00002 0.00019 115 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 116 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 117 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 121 9 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 122 2S -0.00006 0.00000 -0.00001 0.00000 -0.00000 123 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 124 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 125 11 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 126 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 127 12 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 128 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 129 13 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 130 2S -0.00013 0.00001 -0.00002 0.00000 -0.00000 131 14 O 1S -0.00004 0.00000 -0.00055 -0.00000 -0.00000 132 2S 0.00034 -0.00046 0.00571 0.00000 0.00000 133 2PX 0.00443 -0.00065 0.00478 0.00000 0.00000 134 2PY -0.00216 -0.00052 0.00049 0.00000 -0.00000 135 2PZ -0.00000 0.00000 -0.00000 0.00322 0.00232 136 3S 0.00108 -0.00143 0.00334 0.00000 0.00000 137 3PX 0.00680 -0.00195 0.00054 0.00000 0.00000 138 3PY -0.00496 -0.00164 -0.00001 0.00000 -0.00000 139 3PZ -0.00000 -0.00000 0.00000 0.00321 0.00239 140 4XX 0.00026 -0.00006 0.00010 -0.00000 0.00000 141 4YY -0.00014 -0.00003 -0.00004 -0.00000 -0.00000 142 4ZZ 0.00001 0.00004 -0.00005 0.00000 -0.00000 143 4XY -0.00008 -0.00014 0.00012 0.00000 -0.00000 144 4XZ -0.00000 0.00000 0.00000 0.00019 0.00023 145 4YZ -0.00000 -0.00000 -0.00000 0.00024 0.00007 146 15 H 1S 0.00005 0.00000 0.00010 0.00000 0.00000 147 2S 0.00116 0.00008 0.00023 -0.00000 0.00000 148 16 H 1S -0.00000 -0.00000 -0.00000 0.00007 0.00000 149 2S 0.00015 0.00002 -0.00003 0.00030 -0.00000 150 17 H 1S -0.00000 -0.00000 -0.00000 0.00007 0.00000 151 2S 0.00015 0.00002 -0.00003 0.00030 -0.00000 31 32 33 34 35 31 3 C 1S 2.05292 32 2S -0.01395 0.33123 33 2PX 0.00000 0.00000 0.43035 34 2PY 0.00000 0.00000 0.00000 0.41672 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.34342 36 3S -0.03476 0.23879 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.01982 -0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00000 0.05800 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12668 40 4XX -0.00132 -0.00265 0.00000 0.00000 0.00000 41 4YY -0.00139 -0.00185 0.00000 0.00000 0.00000 42 4ZZ -0.00092 -0.01066 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 -0.00050 -0.00237 -0.00025 -0.00000 47 2S -0.00050 0.01033 0.03593 0.00350 0.00000 48 2PX -0.00233 0.03616 0.07839 0.01307 0.00000 49 2PY -0.00028 0.00452 0.01291 -0.00064 0.00000 50 2PZ -0.00000 0.00000 0.00000 0.00000 0.01957 51 3S -0.00023 0.01159 0.04218 0.00471 0.00000 52 3PX -0.00063 0.01508 0.01770 0.00809 0.00000 53 3PY 0.00012 -0.00133 0.00829 0.00256 0.00000 54 3PZ 0.00000 -0.00000 0.00000 0.00000 0.02877 55 4XX -0.00021 0.00290 0.00105 0.00145 0.00000 56 4YY 0.00001 -0.00059 -0.00124 0.00004 0.00000 57 4ZZ 0.00000 -0.00034 -0.00073 -0.00010 0.00000 58 4XY -0.00007 0.00076 0.00172 0.00053 0.00000 59 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00180 60 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00022 61 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00008 -0.00018 -0.00016 -0.00000 63 2PX 0.00000 -0.00012 -0.00020 -0.00014 -0.00000 64 2PY 0.00000 -0.00024 -0.00038 -0.00028 -0.00000 65 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 66 3S 0.00003 -0.00134 -0.00084 -0.00225 -0.00000 67 3PX -0.00007 -0.00001 -0.00023 -0.00020 -0.00000 68 3PY 0.00017 -0.00294 -0.00131 -0.00208 -0.00000 69 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00087 70 4XX -0.00000 0.00001 0.00003 0.00002 0.00000 71 4YY 0.00000 -0.00000 0.00000 0.00001 -0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.00000 0.00000 73 4XY -0.00000 0.00002 0.00009 0.00005 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 75 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00002 76 6 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00000 -0.00003 -0.00000 78 2PX 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 79 2PY 0.00000 -0.00003 -0.00001 -0.00009 0.00000 80 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00003 81 3S 0.00004 -0.00071 -0.00007 -0.00134 -0.00000 82 3PX 0.00000 -0.00002 -0.00013 -0.00017 -0.00000 83 3PY 0.00007 -0.00085 -0.00010 -0.00080 0.00000 84 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00147 85 4XX -0.00000 0.00000 0.00000 0.00000 -0.00000 86 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 87 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 89 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 90 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 91 7 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00008 -0.00005 -0.00029 -0.00000 93 2PX 0.00000 -0.00002 -0.00000 -0.00003 -0.00000 94 2PY 0.00000 -0.00034 -0.00017 -0.00081 -0.00000 95 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 96 3S 0.00001 -0.00096 0.00020 -0.00388 -0.00000 97 3PX -0.00004 0.00034 0.00012 0.00105 0.00000 98 3PY 0.00011 -0.00270 0.00025 -0.00567 -0.00000 99 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00110 100 4XX 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 101 4YY -0.00000 0.00002 0.00003 0.00010 0.00000 102 4ZZ 0.00000 0.00000 0.00000 -0.00000 0.00000 103 4XY -0.00000 0.00001 0.00000 0.00006 0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 105 4YZ -0.00000 0.00000 0.00000 0.00000 0.00002 106 8 C 1S 0.00000 -0.00050 -0.00150 -0.00117 -0.00000 107 2S -0.00050 0.01031 0.02266 0.01704 0.00000 108 2PX -0.00144 0.02172 0.02167 0.03394 0.00000 109 2PY -0.00121 0.01874 0.03563 0.01159 0.00000 110 2PZ -0.00000 0.00000 0.00000 0.00000 0.01981 111 3S -0.00012 0.00963 0.02776 0.02261 0.00000 112 3PX -0.00084 0.01341 0.00025 0.01571 0.00000 113 3PY -0.00036 0.00463 0.02245 -0.00127 -0.00000 114 3PZ -0.00000 0.00000 0.00000 -0.00000 0.03027 115 4XX -0.00005 0.00070 -0.00126 0.00193 0.00000 116 4YY -0.00002 0.00019 0.00120 -0.00095 -0.00000 117 4ZZ 0.00000 -0.00034 -0.00045 -0.00041 0.00000 118 4XY -0.00019 0.00213 0.00170 0.00095 0.00000 119 4XZ -0.00000 0.00000 0.00000 0.00000 0.00107 120 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00099 121 9 H 1S 0.00000 -0.00018 -0.00067 -0.00007 -0.00000 122 2S 0.00018 -0.00271 -0.00962 -0.00034 -0.00000 123 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 124 2S -0.00000 0.00012 0.00014 0.00031 0.00000 125 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 -0.00000 0.00000 0.00001 0.00000 127 12 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 128 2S -0.00000 0.00012 0.00032 0.00013 0.00000 129 13 H 1S 0.00000 -0.00019 -0.00076 -0.00000 -0.00000 130 2S 0.00024 -0.00354 -0.00980 -0.00063 -0.00000 131 14 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00001 -0.00000 -0.00007 -0.00000 133 2PX -0.00000 0.00001 -0.00000 0.00004 0.00000 134 2PY 0.00000 -0.00012 -0.00000 -0.00056 -0.00000 135 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00002 136 3S 0.00000 -0.00010 -0.00082 -0.00111 -0.00000 137 3PX -0.00002 0.00042 0.00011 0.00122 0.00000 138 3PY 0.00014 -0.00353 -0.00048 -0.00999 -0.00000 139 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00099 140 4XX 0.00000 -0.00000 0.00000 -0.00001 -0.00000 141 4YY 0.00000 0.00000 0.00001 0.00007 0.00000 142 4ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 143 4XY 0.00000 -0.00000 -0.00000 0.00001 0.00000 144 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00000 0.00010 0.00007 0.00032 0.00000 148 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 149 2S -0.00000 0.00006 -0.00004 0.00010 0.00003 150 17 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 151 2S -0.00000 0.00006 -0.00004 0.00010 0.00003 36 37 38 39 40 36 3S 0.42068 37 3PX 0.00000 0.05041 38 3PY 0.00000 0.00000 0.07576 39 3PZ 0.00000 0.00000 0.00000 0.14581 40 4XX -0.00363 0.00000 0.00000 0.00000 0.00121 41 4YY -0.00024 0.00000 0.00000 0.00000 -0.00024 42 4ZZ -0.00701 0.00000 0.00000 0.00000 0.00008 43 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 46 4 C 1S 0.00013 -0.00036 0.00015 0.00000 -0.00021 47 2S 0.00916 0.00968 0.00222 0.00000 0.00280 48 2PX 0.02480 0.00189 0.00514 0.00000 0.00027 49 2PY 0.00285 -0.00092 0.00886 0.00000 0.00122 50 2PZ 0.00000 0.00000 0.00000 0.02911 0.00000 51 3S 0.01130 -0.00808 0.00066 0.00000 0.00402 52 3PX -0.01828 -0.00076 0.00811 0.00000 0.00065 53 3PY -0.00875 -0.00058 -0.00309 0.00000 0.00044 54 3PZ -0.00000 0.00000 0.00000 0.04565 0.00000 55 4XX 0.00256 -0.00001 -0.00016 0.00000 0.00009 56 4YY -0.00128 -0.00047 -0.00004 0.00000 -0.00004 57 4ZZ -0.00053 -0.00026 -0.00010 -0.00000 -0.00005 58 4XY 0.00049 0.00007 0.00007 0.00000 -0.00013 59 4XZ -0.00000 -0.00000 0.00000 0.00117 -0.00000 60 4YZ -0.00000 -0.00000 -0.00000 0.00016 -0.00000 61 5 C 1S -0.00002 -0.00003 -0.00017 -0.00000 0.00000 62 2S -0.00054 -0.00050 0.00134 0.00000 -0.00000 63 2PX -0.00287 -0.00261 0.00210 0.00000 0.00000 64 2PY -0.00099 0.00301 0.00189 0.00000 -0.00001 65 2PZ -0.00000 0.00000 0.00000 -0.00072 0.00000 66 3S -0.00613 -0.00002 0.00512 0.00000 -0.00014 67 3PX -0.00204 -0.00055 0.00081 0.00000 0.00001 68 3PY -0.00935 0.00275 0.00265 0.00000 -0.00016 69 3PZ -0.00000 0.00000 0.00000 -0.00357 0.00000 70 4XX 0.00009 0.00017 -0.00014 -0.00000 0.00000 71 4YY -0.00004 -0.00004 0.00009 -0.00000 0.00000 72 4ZZ 0.00003 -0.00002 -0.00007 -0.00000 -0.00000 73 4XY 0.00014 0.00013 0.00014 0.00000 0.00000 74 4XZ 0.00000 -0.00000 -0.00000 -0.00003 0.00000 75 4YZ -0.00000 -0.00000 -0.00000 0.00020 0.00000 76 6 C 1S 0.00005 0.00000 0.00012 0.00000 -0.00000 77 2S -0.00079 -0.00006 -0.00153 -0.00000 0.00000 78 2PX -0.00008 -0.00063 -0.00041 -0.00000 0.00000 79 2PY -0.00165 -0.00029 -0.00010 0.00000 0.00000 80 2PZ -0.00000 -0.00000 0.00000 -0.00139 0.00000 81 3S -0.00434 -0.00025 -0.00539 -0.00000 0.00002 82 3PX 0.00014 -0.00180 -0.00094 -0.00000 0.00001 83 3PY -0.00339 -0.00041 0.00024 0.00000 0.00001 84 3PZ -0.00000 -0.00000 0.00000 -0.00716 0.00000 85 4XX 0.00002 0.00001 -0.00005 -0.00000 0.00000 86 4YY -0.00001 -0.00002 0.00023 0.00000 -0.00000 87 4ZZ 0.00002 0.00000 0.00001 0.00000 0.00000 88 4XY -0.00000 -0.00003 -0.00000 -0.00000 0.00000 89 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 90 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 91 7 C 1S -0.00004 0.00001 -0.00022 -0.00000 0.00000 92 2S -0.00027 -0.00039 0.00142 0.00000 -0.00000 93 2PX -0.00104 0.00094 -0.00143 -0.00000 0.00000 94 2PY -0.00228 -0.00025 0.00587 0.00000 -0.00002 95 2PZ -0.00000 -0.00000 0.00000 -0.00091 -0.00000 96 3S 0.00070 0.00023 0.00049 0.00000 -0.00016 97 3PX -0.00139 0.00133 -0.00018 0.00000 0.00001 98 3PY -0.00386 0.00090 0.00259 0.00000 -0.00025 99 3PZ -0.00000 0.00000 0.00000 -0.00462 -0.00000 100 4XX -0.00006 0.00001 -0.00024 -0.00000 0.00000 101 4YY 0.00016 0.00009 0.00045 -0.00000 -0.00000 102 4ZZ 0.00001 -0.00000 -0.00009 -0.00000 0.00000 103 4XY 0.00008 -0.00005 0.00008 0.00000 -0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00022 -0.00000 106 8 C 1S 0.00048 -0.00025 0.00006 0.00000 -0.00006 107 2S 0.00462 0.00450 0.00836 0.00000 0.00066 108 2PX 0.01725 0.00002 0.00869 0.00000 -0.00127 109 2PY 0.01027 0.00195 0.00154 0.00000 0.00158 110 2PZ 0.00000 -0.00000 0.00000 0.02901 0.00000 111 3S -0.01006 -0.00930 0.00441 0.00000 0.00142 112 3PX 0.01060 0.00295 0.00219 -0.00000 -0.00053 113 3PY -0.00340 -0.00104 0.00391 0.00000 0.00059 114 3PZ -0.00000 -0.00000 0.00000 0.04776 -0.00000 115 4XX -0.00050 -0.00030 -0.00002 -0.00000 0.00011 116 4YY 0.00134 0.00022 -0.00036 -0.00000 -0.00019 117 4ZZ -0.00047 -0.00014 -0.00025 -0.00000 -0.00001 118 4XY 0.00097 0.00002 0.00000 0.00000 -0.00006 119 4XZ 0.00000 0.00000 -0.00000 0.00068 -0.00000 120 4YZ 0.00000 -0.00000 -0.00000 0.00068 -0.00000 121 9 H 1S -0.00346 -0.00069 -0.00101 -0.00000 0.00012 122 2S -0.01148 -0.00653 -0.00199 -0.00000 0.00089 123 10 H 1S 0.00009 0.00014 0.00002 0.00000 0.00000 124 2S 0.00087 0.00121 0.00045 0.00000 0.00000 125 11 H 1S 0.00001 -0.00000 0.00000 0.00000 -0.00000 126 2S 0.00020 0.00001 0.00040 0.00000 -0.00000 127 12 H 1S 0.00009 0.00021 -0.00006 -0.00000 -0.00000 128 2S 0.00104 0.00202 -0.00040 -0.00000 0.00000 129 13 H 1S -0.00292 -0.00141 0.00062 0.00000 0.00010 130 2S -0.02070 -0.01029 -0.00015 -0.00000 0.00055 131 14 O 1S 0.00004 0.00006 -0.00012 -0.00000 -0.00000 132 2S -0.00066 -0.00041 0.00181 0.00000 0.00000 133 2PX 0.00183 -0.00093 0.00280 0.00000 -0.00000 134 2PY -0.00896 0.00253 -0.01049 -0.00000 -0.00000 135 2PZ -0.00000 0.00000 -0.00000 -0.00106 -0.00000 136 3S -0.00265 -0.00378 0.00560 0.00000 -0.00000 137 3PX 0.00886 -0.00428 0.00948 0.00000 -0.00000 138 3PY -0.04172 0.00649 -0.03171 -0.00000 0.00002 139 3PZ -0.00000 0.00000 -0.00000 -0.00608 0.00000 140 4XX 0.00026 0.00009 0.00028 0.00000 0.00000 141 4YY -0.00058 0.00027 -0.00071 -0.00000 -0.00000 142 4ZZ 0.00003 -0.00003 -0.00003 0.00000 0.00000 143 4XY -0.00006 -0.00013 -0.00005 0.00000 -0.00000 144 4XZ -0.00000 -0.00000 0.00000 -0.00002 -0.00000 145 4YZ -0.00000 0.00000 -0.00000 -0.00001 -0.00000 146 15 H 1S 0.00006 0.00001 0.00009 0.00000 -0.00000 147 2S 0.00216 0.00036 0.00243 0.00000 -0.00000 148 16 H 1S -0.00000 -0.00064 0.00024 -0.00012 0.00000 149 2S 0.00197 -0.00235 0.00184 0.00023 -0.00000 150 17 H 1S -0.00000 -0.00064 0.00024 -0.00012 0.00000 151 2S 0.00197 -0.00235 0.00184 0.00023 -0.00000 41 42 43 44 45 41 4YY 0.00142 42 4ZZ 0.00006 0.00082 43 4XY -0.00000 0.00000 0.00119 44 4XZ -0.00000 0.00000 0.00000 0.00071 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 46 4 C 1S 0.00001 0.00000 -0.00007 -0.00000 0.00000 47 2S -0.00052 -0.00033 0.00081 -0.00000 -0.00000 48 2PX -0.00111 -0.00065 0.00162 0.00000 -0.00000 49 2PY 0.00004 -0.00006 0.00061 0.00000 -0.00000 50 2PZ 0.00000 -0.00000 0.00000 0.00172 0.00011 51 3S -0.00231 -0.00062 0.00035 -0.00000 -0.00000 52 3PX -0.00183 -0.00041 0.00013 -0.00000 -0.00000 53 3PY -0.00021 0.00004 0.00013 0.00000 -0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00121 0.00005 55 4XX -0.00011 -0.00005 -0.00010 -0.00000 -0.00000 56 4YY 0.00002 0.00001 -0.00000 -0.00000 0.00000 57 4ZZ 0.00001 0.00002 -0.00001 -0.00000 0.00000 58 4XY -0.00001 -0.00001 -0.00007 -0.00000 0.00000 59 4XZ -0.00000 0.00000 -0.00000 -0.00002 0.00002 60 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 61 5 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 62 2S 0.00001 0.00000 0.00002 0.00000 0.00000 63 2PX 0.00002 0.00000 0.00003 0.00000 0.00000 64 2PY 0.00005 -0.00000 0.00010 0.00000 0.00000 65 2PZ 0.00000 -0.00000 0.00000 0.00002 0.00000 66 3S 0.00020 0.00002 0.00013 0.00000 0.00000 67 3PX 0.00004 -0.00001 0.00004 -0.00000 0.00000 68 3PY 0.00034 0.00004 0.00015 -0.00000 0.00000 69 3PZ 0.00000 0.00000 -0.00000 0.00021 0.00001 70 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 71 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 72 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 73 4XY -0.00000 -0.00000 0.00001 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 -0.00002 0.00001 -0.00000 0.00000 -0.00000 82 3PX -0.00002 -0.00000 -0.00003 -0.00000 -0.00000 83 3PY 0.00003 0.00001 -0.00001 0.00000 0.00000 84 3PZ -0.00000 -0.00000 -0.00000 0.00000 0.00002 85 4XX -0.00000 0.00000 0.00000 0.00000 -0.00000 86 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 87 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 92 2S 0.00003 0.00000 0.00000 0.00000 0.00000 93 2PX -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 94 2PY 0.00019 0.00000 0.00003 -0.00000 0.00000 95 2PZ 0.00000 0.00000 -0.00000 0.00001 0.00001 96 3S 0.00032 0.00002 0.00002 -0.00000 0.00000 97 3PX -0.00008 -0.00001 -0.00001 -0.00000 -0.00000 98 3PY 0.00070 0.00003 0.00003 -0.00000 0.00000 99 3PZ 0.00000 -0.00000 -0.00000 0.00009 0.00012 100 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 101 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 102 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 103 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 104 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.00002 0.00000 -0.00018 -0.00000 -0.00000 107 2S 0.00029 -0.00033 0.00210 0.00000 0.00000 108 2PX 0.00127 -0.00044 0.00152 0.00000 0.00000 109 2PY -0.00108 -0.00033 0.00072 0.00000 -0.00000 110 2PZ -0.00000 0.00000 0.00000 0.00121 0.00071 111 3S -0.00012 -0.00064 0.00111 0.00000 0.00000 112 3PX 0.00017 -0.00040 0.00003 0.00000 0.00000 113 3PY -0.00050 -0.00016 -0.00005 0.00000 -0.00000 114 3PZ -0.00000 -0.00000 -0.00000 0.00088 0.00048 115 4XX -0.00026 -0.00001 -0.00004 0.00000 -0.00000 116 4YY 0.00006 -0.00000 -0.00001 -0.00000 0.00000 117 4ZZ -0.00000 0.00002 -0.00004 -0.00000 0.00000 118 4XY -0.00001 -0.00004 0.00005 0.00000 -0.00000 119 4XZ -0.00000 0.00000 0.00000 0.00000 0.00003 120 4YZ 0.00000 0.00000 -0.00000 -0.00006 -0.00001 121 9 H 1S -0.00001 0.00000 -0.00000 0.00000 -0.00000 122 2S -0.00043 0.00006 -0.00009 -0.00000 -0.00000 123 10 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 124 2S -0.00002 -0.00000 0.00000 0.00000 -0.00000 125 11 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 127 12 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 128 2S -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 129 13 H 1S -0.00001 0.00000 0.00002 0.00000 -0.00000 130 2S -0.00020 0.00007 0.00011 0.00000 -0.00000 131 14 O 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 -0.00000 0.00000 0.00000 0.00000 134 2PY 0.00002 0.00000 0.00001 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 136 3S 0.00006 0.00001 0.00002 0.00000 0.00000 137 3PX 0.00007 -0.00001 -0.00000 0.00000 0.00000 138 3PY 0.00035 0.00003 0.00024 0.00000 0.00000 139 3PZ -0.00000 -0.00000 0.00000 -0.00000 0.00018 140 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 141 4YY 0.00001 -0.00000 0.00000 0.00000 0.00000 142 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 143 4XY 0.00001 -0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 147 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 148 16 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 149 2S -0.00000 0.00000 -0.00000 0.00001 -0.00000 150 17 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 151 2S -0.00000 0.00000 -0.00000 0.00001 -0.00000 46 47 48 49 50 46 4 C 1S 2.05331 47 2S -0.01401 0.32995 48 2PX 0.00000 0.00000 0.42751 49 2PY 0.00000 0.00000 0.00000 0.43312 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.31654 51 3S -0.03326 0.22649 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09777 -0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00000 0.06472 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12040 55 4XX -0.00148 -0.00048 0.00000 0.00000 0.00000 56 4YY -0.00146 -0.00032 0.00000 0.00000 0.00000 57 4ZZ -0.00089 -0.01133 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 -0.00055 -0.00011 -0.00274 -0.00000 62 2S -0.00055 0.01115 0.00185 0.04015 0.00000 63 2PX -0.00013 0.00168 0.00026 0.00546 0.00000 64 2PY -0.00271 0.04158 0.00582 0.09182 0.00000 65 2PZ -0.00000 0.00000 0.00000 0.00000 0.02226 66 3S 0.00062 0.00467 0.00007 0.04052 0.00000 67 3PX 0.00007 0.00111 0.00199 0.00176 0.00000 68 3PY -0.00108 0.01725 0.00227 0.01694 0.00000 69 3PZ -0.00000 0.00000 0.00000 0.00000 0.03336 70 4XX 0.00001 -0.00062 0.00006 -0.00141 -0.00000 71 4YY -0.00025 0.00327 0.00061 0.00157 -0.00000 72 4ZZ 0.00000 -0.00034 -0.00002 -0.00083 0.00000 73 4XY -0.00003 0.00035 0.00143 0.00103 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 0.00009 75 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00185 76 6 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00002 -0.00037 -0.00000 78 2PX 0.00000 -0.00006 -0.00000 -0.00017 -0.00000 79 2PY 0.00000 -0.00032 -0.00002 -0.00089 -0.00000 80 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 81 3S -0.00005 -0.00029 -0.00094 -0.00298 -0.00000 82 3PX 0.00005 -0.00084 0.00023 -0.00239 -0.00000 83 3PY -0.00010 -0.00050 -0.00075 -0.00194 -0.00000 84 3PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 85 4XX 0.00000 -0.00000 0.00000 -0.00002 -0.00000 86 4YY -0.00000 0.00004 -0.00001 0.00021 0.00000 87 4ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 88 4XY -0.00000 0.00000 0.00000 0.00003 -0.00000 89 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00001 90 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00001 91 7 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 93 2PX 0.00000 -0.00002 -0.00000 -0.00006 -0.00000 94 2PY 0.00000 -0.00001 -0.00007 0.00001 0.00000 95 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00004 96 3S 0.00005 -0.00088 -0.00093 -0.00060 -0.00000 97 3PX 0.00006 -0.00071 0.00070 -0.00118 -0.00000 98 3PY 0.00005 -0.00055 -0.00117 0.00035 0.00000 99 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00156 100 4XX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 101 4YY -0.00000 0.00000 -0.00000 0.00000 0.00000 102 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 103 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 104 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 105 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 106 8 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00009 -0.00036 -0.00000 -0.00000 108 2PX 0.00000 -0.00033 -0.00093 0.00001 -0.00000 109 2PY 0.00000 -0.00003 -0.00009 0.00001 0.00000 110 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 111 3S -0.00000 -0.00105 -0.00583 -0.00023 -0.00000 112 3PX -0.00005 -0.00136 -0.00382 -0.00059 -0.00000 113 3PY 0.00005 -0.00064 -0.00251 -0.00016 -0.00000 114 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 115 4XX -0.00000 0.00004 0.00023 -0.00001 -0.00000 116 4YY 0.00000 -0.00000 -0.00002 0.00000 -0.00000 117 4ZZ 0.00000 0.00000 0.00000 -0.00000 0.00000 118 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 119 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00001 120 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00001 121 9 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 122 2S -0.00000 0.00013 0.00051 -0.00001 0.00000 123 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 -0.00000 0.00001 0.00000 0.00000 125 11 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 126 2S -0.00000 0.00014 -0.00000 0.00049 0.00000 127 12 H 1S 0.00000 -0.00020 -0.00027 -0.00045 -0.00000 128 2S 0.00023 -0.00319 -0.00379 -0.00551 -0.00000 129 13 H 1S -0.00205 0.03210 0.05457 0.04627 0.00000 130 2S -0.00120 0.01133 0.03081 0.02691 0.00000 131 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 133 2PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 134 2PY 0.00000 -0.00000 0.00000 -0.00002 -0.00000 135 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 136 3S 0.00000 -0.00011 -0.00008 -0.00049 -0.00000 137 3PX 0.00000 -0.00004 -0.00005 -0.00012 -0.00000 138 3PY 0.00001 -0.00034 -0.00002 -0.00093 -0.00000 139 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 140 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 142 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 143 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 144 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 146 15 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 147 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 148 16 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 149 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 150 17 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 151 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 51 52 53 54 55 51 3S 0.30554 52 3PX 0.00000 0.10353 53 3PY 0.00000 -0.00000 0.05108 54 3PZ 0.00000 0.00000 0.00000 0.14262 55 4XX 0.00165 0.00000 0.00000 0.00000 0.00117 56 4YY -0.00120 0.00000 0.00000 0.00000 -0.00018 57 4ZZ -0.00775 0.00000 0.00000 0.00000 0.00003 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 0.00080 -0.00019 -0.00091 -0.00000 0.00001 62 2S 0.00364 0.00072 0.01745 0.00000 -0.00061 63 2PX 0.00324 0.00493 0.00060 0.00000 0.00006 64 2PY 0.01807 0.00518 0.01327 0.00000 -0.00161 65 2PZ 0.00000 0.00000 0.00000 0.03302 -0.00000 66 3S -0.02637 -0.00207 0.01097 0.00000 -0.00178 67 3PX 0.00173 0.00141 0.00060 0.00000 -0.00011 68 3PY -0.00232 0.00152 0.00092 0.00000 -0.00185 69 3PZ -0.00000 0.00000 0.00000 0.05393 -0.00000 70 4XX -0.00180 -0.00017 -0.00133 -0.00000 0.00003 71 4YY 0.00348 0.00037 0.00057 -0.00000 -0.00004 72 4ZZ -0.00035 0.00000 -0.00053 -0.00000 0.00001 73 4XY 0.00004 0.00045 0.00005 0.00000 -0.00000 74 4XZ -0.00000 0.00000 -0.00000 0.00005 0.00000 75 4YZ 0.00000 0.00000 -0.00000 0.00124 -0.00000 76 6 C 1S -0.00005 -0.00005 0.00001 -0.00000 0.00000 77 2S -0.00032 0.00038 -0.00178 -0.00000 -0.00000 78 2PX 0.00100 -0.00035 0.00007 0.00000 -0.00000 79 2PY -0.00332 0.00150 -0.00548 -0.00000 -0.00001 80 2PZ -0.00000 0.00000 -0.00000 -0.00051 -0.00000 81 3S 0.00299 -0.00080 -0.00373 -0.00000 -0.00006 82 3PX 0.00074 -0.00079 -0.00184 -0.00000 0.00002 83 3PY -0.00233 0.00018 -0.00374 -0.00000 -0.00007 84 3PZ -0.00000 0.00000 -0.00000 -0.00292 0.00000 85 4XX -0.00016 0.00001 -0.00022 -0.00000 0.00000 86 4YY 0.00036 -0.00009 0.00068 0.00000 -0.00000 87 4ZZ -0.00000 -0.00001 -0.00000 -0.00000 0.00000 88 4XY 0.00004 -0.00003 0.00002 -0.00000 -0.00000 89 4XZ 0.00000 0.00000 -0.00000 0.00009 -0.00000 90 4YZ 0.00000 -0.00000 0.00000 0.00011 -0.00000 91 7 C 1S 0.00005 0.00006 0.00006 0.00000 -0.00000 92 2S -0.00078 -0.00090 -0.00082 -0.00000 0.00000 93 2PX -0.00151 -0.00031 -0.00077 0.00000 0.00000 94 2PY -0.00033 -0.00102 -0.00018 0.00000 -0.00000 95 2PZ -0.00000 -0.00000 0.00000 -0.00155 -0.00000 96 3S -0.00547 -0.00298 -0.00283 -0.00000 0.00000 97 3PX -0.00344 0.00149 -0.00187 0.00000 0.00009 98 3PY -0.00136 -0.00197 -0.00001 0.00000 -0.00011 99 3PZ -0.00000 0.00000 0.00000 -0.00791 -0.00000 100 4XX 0.00002 0.00010 -0.00007 -0.00000 -0.00000 101 4YY 0.00002 -0.00006 0.00007 0.00000 0.00000 102 4ZZ 0.00001 0.00000 0.00002 0.00000 -0.00000 103 4XY -0.00002 0.00001 0.00002 0.00000 0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00001 0.00000 105 4YZ 0.00000 -0.00000 0.00000 -0.00001 0.00000 106 8 C 1S -0.00000 0.00005 -0.00005 -0.00000 -0.00000 107 2S -0.00103 -0.00216 0.00041 0.00000 0.00003 108 2PX -0.00529 -0.00613 0.00131 0.00000 0.00015 109 2PY -0.00025 0.00000 -0.00075 -0.00000 0.00002 110 2PZ -0.00000 -0.00000 -0.00000 -0.00139 0.00000 111 3S -0.00532 -0.01375 0.00107 0.00000 0.00028 112 3PX -0.00938 -0.00953 0.00131 0.00000 0.00062 113 3PY -0.00223 -0.00280 -0.00139 -0.00000 0.00002 114 3PZ -0.00000 -0.00000 -0.00000 -0.00589 -0.00000 115 4XX 0.00045 0.00114 -0.00006 -0.00000 0.00000 116 4YY -0.00016 -0.00044 0.00001 -0.00000 -0.00000 117 4ZZ 0.00001 0.00001 -0.00001 -0.00000 -0.00000 118 4XY -0.00001 -0.00003 -0.00007 -0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.00000 0.00012 0.00000 120 4YZ -0.00000 -0.00000 -0.00000 0.00005 -0.00000 121 9 H 1S 0.00010 0.00030 -0.00001 -0.00000 -0.00000 122 2S 0.00142 0.00311 -0.00007 -0.00000 -0.00001 123 10 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 124 2S 0.00021 0.00032 0.00013 0.00000 0.00000 125 11 H 1S 0.00009 -0.00002 0.00025 0.00000 -0.00000 126 2S 0.00113 -0.00021 0.00246 0.00000 -0.00000 127 12 H 1S -0.00367 -0.00097 -0.00144 -0.00000 0.00003 128 2S -0.01119 -0.00425 -0.00536 -0.00000 0.00048 129 13 H 1S 0.04529 0.02807 0.01708 0.00000 0.00113 130 2S 0.02655 0.01462 0.01770 0.00000 0.00148 131 14 O 1S -0.00000 -0.00002 -0.00000 0.00000 -0.00000 132 2S 0.00003 0.00027 -0.00013 -0.00000 0.00000 133 2PX -0.00004 -0.00044 0.00077 0.00000 -0.00000 134 2PY -0.00146 0.00031 0.00212 0.00000 -0.00000 135 2PZ -0.00000 -0.00000 0.00000 -0.00022 -0.00000 136 3S -0.00020 0.00124 -0.00117 -0.00000 -0.00000 137 3PX -0.00021 -0.00322 0.00336 0.00000 0.00000 138 3PY -0.00842 0.00180 0.00881 0.00000 -0.00001 139 3PZ -0.00000 -0.00000 0.00000 -0.00159 -0.00000 140 4XX 0.00006 -0.00003 -0.00015 -0.00000 0.00000 141 4YY -0.00020 0.00001 0.00030 0.00000 -0.00000 142 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 143 4XY 0.00004 -0.00003 0.00002 -0.00000 0.00000 144 4XZ -0.00000 -0.00000 -0.00000 0.00001 0.00000 145 4YZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 146 15 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 147 2S -0.00003 -0.00008 -0.00003 -0.00000 -0.00000 148 16 H 1S -0.00000 -0.00001 -0.00000 -0.00000 0.00000 149 2S -0.00001 -0.00024 -0.00007 -0.00001 0.00000 150 17 H 1S -0.00000 -0.00001 -0.00000 -0.00000 0.00000 151 2S -0.00001 -0.00024 -0.00007 -0.00001 0.00000 56 57 58 59 60 56 4YY 0.00103 57 4ZZ 0.00004 0.00091 58 4XY 0.00000 -0.00000 0.00172 59 4XZ -0.00000 -0.00000 0.00000 0.00045 60 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00052 61 5 C 1S -0.00024 0.00000 -0.00003 -0.00000 -0.00000 62 2S 0.00325 -0.00034 0.00033 0.00000 0.00000 63 2PX 0.00077 -0.00005 0.00144 0.00000 0.00000 64 2PY 0.00134 -0.00068 0.00056 0.00000 -0.00000 65 2PZ -0.00000 0.00000 0.00000 0.00008 0.00197 66 3S 0.00320 -0.00043 0.00025 -0.00000 0.00000 67 3PX 0.00014 -0.00005 0.00046 0.00000 0.00000 68 3PY 0.00073 -0.00039 0.00005 -0.00000 -0.00000 69 3PZ -0.00000 -0.00000 0.00000 0.00007 0.00131 70 4XX -0.00005 0.00001 -0.00002 -0.00000 -0.00000 71 4YY 0.00004 -0.00006 -0.00007 -0.00000 0.00000 72 4ZZ -0.00006 0.00002 -0.00001 -0.00000 0.00000 73 4XY -0.00007 -0.00001 -0.00023 -0.00000 -0.00000 74 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00002 75 4YZ 0.00000 0.00000 -0.00000 -0.00002 -0.00001 76 6 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 77 2S 0.00002 0.00000 0.00002 0.00000 0.00000 78 2PX 0.00004 -0.00000 0.00000 0.00000 0.00000 79 2PY 0.00012 -0.00000 0.00006 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00003 81 3S 0.00020 -0.00000 0.00012 0.00000 0.00000 82 3PX 0.00008 0.00001 -0.00005 0.00000 0.00000 83 3PY 0.00036 -0.00003 0.00012 0.00000 0.00000 84 3PZ -0.00000 -0.00000 0.00000 -0.00005 0.00024 85 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 86 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 87 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 91 7 C 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 92 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 93 2PX -0.00000 0.00000 -0.00000 0.00000 -0.00000 94 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 95 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 96 3S 0.00003 0.00002 -0.00001 -0.00000 0.00000 97 3PX -0.00009 0.00001 -0.00002 0.00000 -0.00000 98 3PY 0.00009 0.00001 0.00002 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 100 4XX 0.00000 -0.00000 0.00000 0.00000 0.00000 101 4YY -0.00000 -0.00000 0.00000 -0.00000 0.00000 102 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 103 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 104 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 105 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 106 8 C 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 107 2S -0.00000 0.00000 0.00001 0.00000 -0.00000 108 2PX -0.00001 -0.00000 0.00004 0.00000 -0.00000 109 2PY -0.00000 0.00000 -0.00001 0.00000 -0.00000 110 2PZ 0.00000 -0.00000 -0.00000 0.00002 -0.00000 111 3S -0.00007 0.00002 0.00008 0.00000 -0.00000 112 3PX -0.00019 -0.00001 0.00011 0.00000 -0.00000 113 3PY 0.00002 0.00001 -0.00011 -0.00000 0.00000 114 3PZ 0.00000 0.00000 -0.00000 0.00022 -0.00004 115 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 4YY 0.00000 0.00000 0.00000 -0.00000 0.00000 117 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 119 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 122 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 123 10 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 125 11 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 126 2S -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 127 12 H 1S -0.00001 0.00000 0.00010 0.00000 -0.00000 128 2S -0.00044 0.00008 0.00036 -0.00000 -0.00000 129 13 H 1S 0.00055 -0.00071 0.00456 0.00000 0.00000 130 2S 0.00061 -0.00068 0.00095 0.00000 0.00000 131 14 O 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 -0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 135 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 136 3S 0.00002 0.00000 -0.00000 -0.00000 0.00000 137 3PX 0.00001 -0.00000 -0.00000 -0.00000 0.00000 138 3PY 0.00004 0.00000 -0.00003 -0.00000 0.00000 139 3PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 140 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ -0.00000 0.00000 0.00000 -0.00000 0.00000 143 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 144 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 149 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 150 17 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 151 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 61 62 63 64 65 61 5 C 1S 2.05290 62 2S -0.01383 0.32791 63 2PX 0.00000 0.00000 0.42661 64 2PY 0.00000 0.00000 -0.00000 0.42166 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32646 66 3S -0.03211 0.21707 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07385 -0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00000 0.07520 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12580 70 4XX -0.00161 0.00168 0.00000 0.00000 0.00000 71 4YY -0.00133 -0.00257 0.00000 0.00000 0.00000 72 4ZZ -0.00089 -0.01132 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 -0.00051 -0.00153 -0.00120 -0.00000 77 2S -0.00051 0.01052 0.02285 0.01885 0.00000 78 2PX -0.00150 0.02360 0.02234 0.03477 0.00000 79 2PY -0.00122 0.01814 0.03362 0.01129 0.00000 80 2PZ -0.00000 0.00000 0.00000 0.00000 0.02062 81 3S 0.00040 0.00647 0.02190 0.01185 0.00000 82 3PX -0.00081 0.00920 0.00024 0.01605 0.00000 83 3PY -0.00032 0.00988 0.00943 -0.00113 0.00000 84 3PZ -0.00000 0.00000 0.00000 -0.00000 0.03064 85 4XX -0.00006 0.00068 -0.00142 0.00155 0.00000 86 4YY -0.00002 0.00021 0.00141 -0.00104 -0.00000 87 4ZZ 0.00000 -0.00033 -0.00047 -0.00030 0.00000 88 4XY -0.00019 0.00216 0.00169 0.00081 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00111 90 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00088 91 7 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00009 -0.00035 -0.00003 -0.00000 93 2PX 0.00000 -0.00037 -0.00097 -0.00009 -0.00000 94 2PY 0.00000 -0.00000 0.00001 0.00001 0.00000 95 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00003 96 3S -0.00005 -0.00025 -0.00307 0.00026 0.00000 97 3PX 0.00004 -0.00214 -0.00449 0.00057 0.00000 98 3PY -0.00004 0.00041 0.00141 -0.00010 -0.00000 99 3PZ -0.00000 0.00000 0.00000 -0.00000 -0.00085 100 4XX -0.00000 0.00003 0.00015 0.00002 0.00000 101 4YY 0.00000 -0.00000 -0.00001 -0.00000 0.00000 102 4ZZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 103 4XY -0.00000 0.00001 0.00004 -0.00001 -0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 0.00002 105 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 106 8 C 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 107 2S 0.00000 -0.00001 -0.00003 -0.00000 -0.00000 108 2PX 0.00000 -0.00003 -0.00007 -0.00002 -0.00000 109 2PY 0.00000 -0.00000 -0.00002 0.00000 -0.00000 110 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 111 3S 0.00005 -0.00082 -0.00206 0.00012 0.00000 112 3PX 0.00010 -0.00136 -0.00165 -0.00021 -0.00000 113 3PY 0.00002 -0.00026 -0.00038 -0.00001 -0.00000 114 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00155 115 4XX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 116 4YY -0.00000 0.00000 -0.00000 0.00000 -0.00000 117 4ZZ -0.00000 0.00000 0.00000 -0.00000 0.00000 118 4XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 119 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 120 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 123 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 124 2S -0.00000 0.00013 0.00039 0.00010 0.00000 125 11 H 1S 0.00000 -0.00019 -0.00011 -0.00062 -0.00000 126 2S 0.00021 -0.00294 -0.00123 -0.00858 -0.00000 127 12 H 1S -0.00203 0.03190 0.09016 0.00965 0.00000 128 2S -0.00132 0.01291 0.05480 0.00552 0.00000 129 13 H 1S 0.00000 -0.00018 -0.00004 -0.00068 -0.00000 130 2S 0.00021 -0.00291 -0.00063 -0.00920 -0.00000 131 14 O 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 132 2S -0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 136 3S -0.00000 0.00000 -0.00000 0.00000 0.00000 137 3PX -0.00000 -0.00000 0.00000 0.00000 0.00000 138 3PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 139 3PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 140 4XX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 141 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 142 4ZZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 143 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 144 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 145 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 149 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 150 17 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 151 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 66 67 68 69 70 66 3S 0.26311 67 3PX 0.00000 0.04478 68 3PY 0.00000 -0.00000 0.05294 69 3PZ 0.00000 0.00000 0.00000 0.15056 70 4XX 0.00284 0.00000 0.00000 0.00000 0.00165 71 4YY -0.00277 0.00000 0.00000 0.00000 -0.00028 72 4ZZ -0.00751 0.00000 0.00000 0.00000 -0.00002 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 0.00044 -0.00052 -0.00078 -0.00000 -0.00005 77 2S 0.00636 0.01277 0.00753 0.00000 0.00071 78 2PX 0.01291 0.00015 0.01558 0.00000 -0.00126 79 2PY 0.01831 0.00968 -0.00127 0.00000 0.00211 80 2PZ 0.00000 0.00000 -0.00000 0.03068 0.00000 81 3S -0.01103 0.01374 0.00387 0.00000 0.00002 82 3PX 0.00288 -0.00082 0.00896 0.00000 -0.00051 83 3PY 0.01031 0.00399 -0.00179 0.00000 0.00061 84 3PZ 0.00000 -0.00000 0.00000 0.04913 -0.00000 85 4XX 0.00144 -0.00076 0.00068 -0.00000 0.00012 86 4YY -0.00050 0.00041 -0.00068 -0.00000 -0.00031 87 4ZZ -0.00049 -0.00040 -0.00016 -0.00000 -0.00001 88 4XY 0.00087 0.00002 -0.00005 -0.00000 -0.00003 89 4XZ 0.00000 -0.00000 0.00000 0.00080 0.00000 90 4YZ -0.00000 0.00000 -0.00000 0.00056 -0.00000 91 7 C 1S -0.00004 -0.00004 0.00004 0.00000 -0.00000 92 2S -0.00043 -0.00121 -0.00049 -0.00000 0.00004 93 2PX -0.00237 -0.00078 -0.00153 -0.00000 0.00023 94 2PY -0.00057 -0.00077 0.00046 0.00000 -0.00001 95 2PZ -0.00000 -0.00000 0.00000 -0.00089 -0.00000 96 3S 0.00252 -0.00397 -0.00035 -0.00000 0.00040 97 3PX -0.00352 -0.00314 -0.00066 -0.00000 0.00082 98 3PY -0.00013 0.00041 0.00067 -0.00000 -0.00007 99 3PZ -0.00000 0.00000 -0.00000 -0.00417 -0.00000 100 4XX 0.00029 0.00053 0.00007 0.00000 0.00000 101 4YY -0.00009 -0.00015 0.00000 0.00000 -0.00000 102 4ZZ -0.00000 -0.00002 0.00001 0.00000 -0.00000 103 4XY 0.00006 0.00007 -0.00008 -0.00000 -0.00000 104 4XZ 0.00000 0.00000 -0.00000 0.00023 -0.00000 105 4YZ -0.00000 -0.00000 0.00000 -0.00004 -0.00000 106 8 C 1S 0.00005 0.00009 0.00001 0.00000 0.00000 107 2S -0.00080 -0.00109 -0.00010 -0.00000 -0.00000 108 2PX -0.00133 -0.00043 -0.00030 -0.00000 0.00000 109 2PY -0.00017 -0.00057 -0.00010 -0.00000 -0.00000 110 2PZ -0.00000 -0.00000 -0.00000 -0.00150 -0.00000 111 3S -0.00516 -0.00437 -0.00002 0.00000 0.00000 112 3PX -0.00511 -0.00019 -0.00068 -0.00000 0.00011 113 3PY -0.00102 -0.00116 -0.00009 -0.00000 -0.00003 114 3PZ -0.00000 -0.00000 -0.00000 -0.00783 -0.00000 115 4XX 0.00001 0.00005 -0.00003 -0.00000 0.00000 116 4YY 0.00001 -0.00001 0.00001 -0.00000 -0.00000 117 4ZZ 0.00002 0.00002 0.00000 -0.00000 -0.00000 118 4XY -0.00000 -0.00002 -0.00001 -0.00000 0.00000 119 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 121 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 122 2S 0.00014 0.00013 -0.00000 -0.00000 0.00000 123 10 H 1S 0.00009 0.00012 0.00009 0.00000 -0.00000 124 2S 0.00116 0.00147 0.00087 0.00000 -0.00002 125 11 H 1S -0.00382 -0.00068 -0.00191 -0.00000 -0.00002 126 2S -0.01157 -0.00185 -0.00848 -0.00000 -0.00053 127 12 H 1S 0.04162 0.04245 0.00461 0.00000 0.00585 128 2S 0.02528 0.03704 0.00366 0.00000 0.00513 129 13 H 1S -0.00452 0.00008 -0.00374 -0.00000 -0.00000 130 2S -0.01127 0.00005 -0.00926 -0.00000 -0.00003 131 14 O 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 132 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 133 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 134 2PY 0.00001 0.00000 0.00002 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 136 3S 0.00002 -0.00002 0.00013 0.00000 -0.00000 137 3PX 0.00005 0.00001 0.00015 0.00000 0.00000 138 3PY 0.00024 0.00003 0.00046 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX -0.00000 0.00000 -0.00000 -0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 142 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 143 4XY -0.00000 0.00000 -0.00000 -0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 145 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 148 16 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 149 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 150 17 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 151 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 71 72 73 74 75 71 4YY 0.00116 72 4ZZ 0.00010 0.00091 73 4XY 0.00000 0.00000 0.00133 74 4XZ 0.00000 0.00000 0.00000 0.00030 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 76 6 C 1S -0.00003 0.00000 -0.00019 -0.00000 -0.00000 77 2S 0.00019 -0.00033 0.00219 0.00000 0.00000 78 2PX 0.00082 -0.00036 0.00158 0.00000 0.00000 79 2PY -0.00113 -0.00038 0.00086 0.00000 -0.00000 80 2PZ -0.00000 0.00000 0.00000 0.00109 0.00080 81 3S 0.00083 -0.00048 0.00095 0.00000 0.00000 82 3PX 0.00026 -0.00019 0.00003 0.00000 0.00000 83 3PY -0.00074 -0.00031 -0.00002 -0.00000 -0.00000 84 3PZ -0.00000 -0.00000 0.00000 0.00070 0.00058 85 4XX -0.00021 -0.00001 -0.00007 -0.00000 -0.00000 86 4YY 0.00008 -0.00000 0.00001 -0.00000 0.00000 87 4ZZ -0.00001 0.00002 -0.00004 0.00000 0.00000 88 4XY -0.00003 -0.00004 0.00004 0.00000 -0.00000 89 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00007 90 4YZ 0.00000 -0.00000 -0.00000 0.00005 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 92 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 93 2PX -0.00002 -0.00000 0.00000 0.00000 -0.00000 94 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 95 2PZ -0.00000 0.00000 0.00000 0.00002 0.00001 96 3S -0.00015 -0.00000 0.00000 0.00000 -0.00000 97 3PX -0.00025 -0.00001 -0.00001 0.00000 -0.00000 98 3PY 0.00001 -0.00001 -0.00005 -0.00000 -0.00000 99 3PZ -0.00000 -0.00000 0.00000 0.00014 0.00006 100 4XX -0.00000 -0.00000 0.00000 0.00000 -0.00000 101 4YY 0.00000 0.00000 0.00000 -0.00000 0.00000 102 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 106 8 C 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 107 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 108 2PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 -0.00000 0.00000 110 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 111 3S 0.00002 0.00001 -0.00001 0.00000 0.00000 112 3PX -0.00002 0.00001 -0.00001 0.00000 -0.00000 113 3PY 0.00001 0.00001 -0.00001 -0.00000 0.00000 114 3PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 115 4XX -0.00000 -0.00000 0.00000 0.00000 -0.00000 116 4YY -0.00000 0.00000 -0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 118 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 121 9 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 122 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 123 10 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 124 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00012 0.00000 0.00001 -0.00000 0.00000 126 2S 0.00095 0.00008 -0.00005 -0.00000 0.00000 127 12 H 1S -0.00123 -0.00072 0.00161 -0.00000 -0.00000 128 2S -0.00249 -0.00074 0.00033 -0.00000 -0.00000 129 13 H 1S 0.00007 0.00000 0.00004 0.00000 0.00000 130 2S 0.00017 0.00007 0.00020 0.00000 0.00000 131 14 O 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 132 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 133 2PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 134 2PY 0.00000 -0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 136 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 137 3PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 138 3PY 0.00000 -0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 140 4XX -0.00000 0.00000 0.00000 -0.00000 0.00000 141 4YY -0.00000 -0.00000 0.00000 0.00000 0.00000 142 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 143 4XY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 144 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 145 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 146 15 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 147 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 148 16 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 149 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 150 17 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 151 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05308 77 2S -0.01410 0.33164 78 2PX 0.00000 0.00000 0.42416 79 2PY 0.00000 0.00000 -0.00000 0.42989 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.31640 81 3S -0.03163 0.21530 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.07571 -0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07506 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12088 85 4XX -0.00130 -0.00297 0.00000 0.00000 0.00000 86 4YY -0.00162 0.00193 0.00000 0.00000 0.00000 87 4ZZ -0.00089 -0.01135 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 -0.00052 -0.00248 -0.00028 -0.00000 92 2S -0.00052 0.01064 0.03804 0.00389 0.00000 93 2PX -0.00249 0.03767 0.07879 0.01195 0.00000 94 2PY -0.00026 0.00426 0.01261 -0.00101 0.00000 95 2PZ -0.00000 0.00000 0.00000 0.00000 0.02113 96 3S 0.00035 0.00749 0.02677 0.00602 0.00000 97 3PX -0.00102 0.01887 0.01079 0.00332 0.00000 98 3PY -0.00021 0.00075 0.00666 0.00329 0.00000 99 3PZ -0.00000 -0.00000 0.00000 0.00000 0.03187 100 4XX -0.00021 0.00288 0.00074 0.00147 0.00000 101 4YY 0.00001 -0.00058 -0.00140 0.00005 0.00000 102 4ZZ 0.00000 -0.00034 -0.00066 -0.00011 0.00000 103 4XY -0.00007 0.00077 0.00141 0.00068 0.00000 104 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00174 105 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00016 106 8 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00009 -0.00021 -0.00018 -0.00000 108 2PX 0.00000 -0.00014 -0.00021 -0.00014 -0.00000 109 2PY 0.00000 -0.00024 -0.00038 -0.00033 -0.00000 110 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 111 3S -0.00004 -0.00043 0.00100 -0.00353 -0.00000 112 3PX -0.00011 0.00033 0.00139 -0.00004 -0.00000 113 3PY 0.00009 -0.00212 -0.00297 -0.00325 -0.00000 114 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 115 4XX -0.00000 0.00001 0.00003 0.00002 0.00000 116 4YY 0.00000 -0.00000 0.00001 0.00001 -0.00000 117 4ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 118 4XY -0.00000 0.00003 0.00009 0.00005 0.00000 119 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 120 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00002 121 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00000 0.00013 0.00037 0.00013 0.00000 123 10 H 1S 0.00000 -0.00019 -0.00072 -0.00001 -0.00000 124 2S 0.00021 -0.00291 -0.00990 -0.00026 -0.00000 125 11 H 1S -0.00202 0.03183 0.00417 0.09603 0.00000 126 2S -0.00122 0.01189 0.00253 0.05806 0.00000 127 12 H 1S 0.00000 -0.00019 -0.00068 -0.00006 -0.00000 128 2S 0.00021 -0.00291 -0.00967 -0.00061 -0.00000 129 13 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00000 0.00012 0.00014 0.00031 0.00000 131 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 133 2PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 134 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 135 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 136 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 137 3PX -0.00000 0.00000 -0.00000 0.00000 -0.00000 138 3PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 139 3PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 140 4XX 0.00000 0.00000 -0.00000 0.00000 0.00000 141 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 142 4ZZ 0.00000 -0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 144 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 145 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 149 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 150 17 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 151 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 81 82 83 84 85 81 3S 0.23755 82 3PX 0.00000 0.04840 83 3PY 0.00000 0.00000 0.04432 84 3PZ 0.00000 0.00000 0.00000 0.14342 85 4XX -0.00326 0.00000 0.00000 0.00000 0.00124 86 4YY 0.00332 0.00000 0.00000 0.00000 -0.00031 87 4ZZ -0.00729 0.00000 0.00000 0.00000 0.00011 88 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 91 7 C 1S 0.00036 -0.00117 -0.00002 0.00000 -0.00022 92 2S 0.00680 0.01658 0.00289 0.00000 0.00285 93 2PX 0.03185 0.01302 0.00219 0.00000 0.00045 94 2PY 0.00130 0.00625 0.00321 0.00000 0.00119 95 2PZ -0.00000 0.00000 0.00000 0.03140 0.00000 96 3S -0.00702 0.01006 0.00490 0.00000 0.00340 97 3PX 0.01720 0.00067 0.00089 0.00000 0.00013 98 3PY -0.00146 0.00404 0.00564 0.00000 0.00058 99 3PZ -0.00000 0.00000 0.00000 0.05135 0.00000 100 4XX 0.00247 0.00055 0.00023 0.00000 0.00009 101 4YY -0.00112 -0.00140 -0.00019 0.00000 -0.00006 102 4ZZ -0.00051 -0.00042 -0.00011 -0.00000 -0.00005 103 4XY 0.00043 0.00011 0.00033 0.00000 -0.00013 104 4XZ -0.00000 -0.00000 0.00000 0.00114 -0.00000 105 4YZ -0.00000 -0.00000 -0.00000 0.00013 -0.00000 106 8 C 1S -0.00004 0.00007 -0.00010 -0.00000 0.00000 107 2S -0.00035 -0.00170 0.00015 0.00000 -0.00001 108 2PX -0.00240 -0.00185 0.00002 0.00000 0.00000 109 2PY -0.00113 -0.00310 0.00070 0.00000 -0.00001 110 2PZ -0.00000 -0.00000 0.00000 -0.00055 0.00000 111 3S 0.00189 0.00092 -0.00382 -0.00000 -0.00008 112 3PX -0.00204 0.00006 -0.00020 -0.00000 0.00008 113 3PY -0.00342 -0.00456 -0.00123 0.00000 -0.00015 114 3PZ -0.00000 -0.00000 -0.00000 -0.00348 0.00000 115 4XX 0.00013 0.00026 -0.00004 -0.00000 0.00000 116 4YY -0.00007 -0.00007 0.00008 -0.00000 0.00000 117 4ZZ -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 118 4XY 0.00019 0.00014 0.00009 0.00000 0.00000 119 4XZ 0.00000 -0.00000 -0.00000 -0.00003 0.00000 120 4YZ -0.00000 -0.00000 -0.00000 0.00023 0.00000 121 9 H 1S 0.00010 0.00024 0.00000 -0.00000 -0.00000 122 2S 0.00113 0.00239 0.00011 -0.00000 0.00000 123 10 H 1S -0.00365 -0.00261 0.00004 -0.00000 0.00009 124 2S -0.01115 -0.01049 -0.00010 -0.00000 0.00040 125 11 H 1S 0.04227 0.00198 0.04454 0.00000 -0.00128 126 2S 0.02499 0.00172 0.03838 0.00000 -0.00292 127 12 H 1S -0.00374 -0.00213 -0.00038 -0.00000 0.00013 128 2S -0.01154 -0.00956 -0.00100 -0.00000 0.00093 129 13 H 1S 0.00010 0.00011 0.00013 0.00000 0.00000 130 2S 0.00117 0.00120 0.00121 0.00000 0.00000 131 14 O 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 133 2PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 134 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 135 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 136 3S 0.00000 0.00000 0.00000 0.00000 -0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY -0.00000 0.00000 -0.00002 -0.00000 -0.00000 139 3PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 140 4XX 0.00000 -0.00000 0.00000 0.00000 0.00000 141 4YY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 142 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 143 4XY -0.00000 0.00000 -0.00000 -0.00000 0.00000 144 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 145 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 146 15 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 148 16 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 150 17 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 151 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 86 87 88 89 90 86 4YY 0.00181 87 4ZZ -0.00003 0.00091 88 4XY -0.00000 0.00000 0.00119 89 4XZ -0.00000 0.00000 0.00000 0.00068 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00027 91 7 C 1S 0.00001 0.00000 -0.00007 -0.00000 0.00000 92 2S -0.00057 -0.00034 0.00078 -0.00000 -0.00000 93 2PX -0.00116 -0.00073 0.00180 0.00000 -0.00000 94 2PY 0.00005 -0.00005 0.00066 0.00000 -0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00183 0.00019 96 3S -0.00188 -0.00052 0.00020 -0.00000 -0.00000 97 3PX -0.00104 -0.00056 0.00011 -0.00000 -0.00000 98 3PY -0.00027 0.00000 0.00014 0.00000 -0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00126 0.00011 100 4XX -0.00010 -0.00005 -0.00012 -0.00000 -0.00000 101 4YY 0.00003 0.00001 -0.00000 -0.00000 0.00000 102 4ZZ 0.00001 0.00002 -0.00001 -0.00000 0.00000 103 4XY -0.00001 -0.00002 -0.00010 -0.00000 -0.00000 104 4XZ -0.00000 0.00000 -0.00000 -0.00001 0.00003 105 4YZ 0.00000 0.00000 -0.00000 -0.00004 -0.00000 106 8 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 107 2S 0.00002 0.00000 0.00003 0.00000 0.00000 108 2PX 0.00002 -0.00000 0.00003 0.00000 0.00000 109 2PY 0.00006 -0.00000 0.00010 0.00000 0.00000 110 2PZ 0.00000 -0.00000 0.00000 0.00002 0.00000 111 3S 0.00015 0.00000 0.00018 0.00000 0.00000 112 3PX -0.00012 -0.00002 0.00007 -0.00000 -0.00000 113 3PY 0.00038 0.00001 0.00016 -0.00000 0.00000 114 3PZ 0.00000 0.00000 -0.00000 0.00021 -0.00001 115 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 4YY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 117 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 118 4XY -0.00000 -0.00000 0.00001 0.00000 -0.00000 119 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 121 9 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 122 2S -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 123 10 H 1S -0.00001 0.00000 0.00002 0.00000 -0.00000 124 2S -0.00015 0.00008 0.00011 0.00000 -0.00000 125 11 H 1S 0.00685 -0.00072 0.00074 0.00000 0.00000 126 2S 0.00581 -0.00072 0.00015 -0.00000 0.00000 127 12 H 1S -0.00002 0.00000 -0.00000 0.00000 -0.00000 128 2S -0.00047 0.00008 -0.00009 -0.00000 -0.00000 129 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 130 2S -0.00002 -0.00000 0.00000 0.00000 -0.00000 131 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 133 2PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 136 3S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 140 4XX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 141 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 142 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 145 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 148 16 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 149 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 150 17 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 151 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 91 92 93 94 95 91 7 C 1S 2.05284 92 2S -0.01385 0.32841 93 2PX 0.00000 0.00000 0.42465 94 2PY 0.00000 0.00000 0.00000 0.42284 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.32736 96 3S -0.03172 0.21465 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.07053 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.07587 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.12627 100 4XX -0.00149 -0.00016 0.00000 0.00000 0.00000 101 4YY -0.00145 -0.00073 0.00000 0.00000 0.00000 102 4ZZ -0.00089 -0.01130 0.00000 0.00000 0.00000 103 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 -0.00053 -0.00011 -0.00267 -0.00000 107 2S -0.00053 0.01089 0.00196 0.04114 0.00000 108 2PX -0.00013 0.00176 0.00012 0.00561 0.00000 109 2PY -0.00266 0.04005 0.00584 0.09105 0.00000 110 2PZ -0.00000 0.00000 0.00000 0.00000 0.02169 111 3S 0.00078 0.00319 -0.00142 0.02255 0.00000 112 3PX 0.00010 0.00085 0.00757 -0.00138 0.00000 113 3PY -0.00143 0.01946 0.00395 0.01663 0.00000 114 3PZ -0.00000 0.00000 0.00000 0.00000 0.03232 115 4XX 0.00001 -0.00060 0.00006 -0.00140 -0.00000 116 4YY -0.00024 0.00321 0.00052 0.00102 -0.00000 117 4ZZ 0.00000 -0.00033 -0.00001 -0.00070 0.00000 118 4XY -0.00003 0.00036 0.00138 0.00100 0.00000 119 4XZ -0.00000 0.00000 0.00000 0.00000 0.00008 120 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00196 121 9 H 1S 0.00000 -0.00020 -0.00028 -0.00047 -0.00000 122 2S 0.00022 -0.00307 -0.00417 -0.00634 -0.00000 123 10 H 1S -0.00203 0.03197 0.05578 0.04407 0.00000 124 2S -0.00130 0.01274 0.03404 0.02624 0.00000 125 11 H 1S 0.00000 -0.00019 -0.00038 -0.00035 -0.00000 126 2S 0.00021 -0.00294 -0.00483 -0.00504 -0.00000 127 12 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 128 2S -0.00000 0.00013 0.00050 -0.00000 0.00000 129 13 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00001 0.00000 -0.00001 -0.00000 131 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 133 2PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 134 2PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 135 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 136 3S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 137 3PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 138 3PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 139 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 140 4XX 0.00000 0.00000 -0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 -0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 143 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 144 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 145 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 146 15 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 147 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 148 16 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 149 2S -0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 151 2S -0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.24045 97 3PX 0.00000 0.04102 98 3PY 0.00000 0.00000 0.04845 99 3PZ 0.00000 0.00000 0.00000 0.15141 100 4XX 0.00048 0.00000 0.00000 0.00000 0.00115 101 4YY -0.00031 0.00000 0.00000 0.00000 -0.00018 102 4ZZ -0.00732 0.00000 0.00000 0.00000 0.00003 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 106 8 C 1S 0.00035 -0.00017 -0.00121 -0.00000 0.00001 107 2S 0.00773 0.00056 0.02112 0.00000 -0.00062 108 2PX 0.00258 0.00251 0.00093 0.00000 0.00006 109 2PY 0.03313 0.00213 0.01549 0.00000 -0.00155 110 2PZ 0.00000 0.00000 0.00000 0.03198 -0.00000 111 3S -0.01516 -0.00156 0.00741 0.00000 -0.00136 112 3PX 0.00143 0.00635 -0.00135 0.00000 -0.00005 113 3PY 0.01561 0.00156 0.00178 0.00000 -0.00173 114 3PZ 0.00000 0.00000 0.00000 0.05164 -0.00000 115 4XX -0.00207 -0.00013 -0.00150 -0.00000 0.00003 116 4YY 0.00364 0.00028 0.00039 -0.00000 -0.00003 117 4ZZ -0.00049 0.00001 -0.00052 -0.00000 0.00001 118 4XY 0.00008 0.00038 0.00007 0.00000 -0.00000 119 4XZ -0.00000 0.00000 -0.00000 0.00003 0.00000 120 4YZ 0.00000 0.00000 -0.00000 0.00135 -0.00000 121 9 H 1S -0.00371 -0.00067 -0.00166 -0.00000 0.00003 122 2S -0.01186 -0.00374 -0.00729 -0.00000 0.00049 123 10 H 1S 0.04109 0.02624 0.02115 0.00000 0.00138 124 2S 0.02427 0.02309 0.01788 0.00000 0.00160 125 11 H 1S -0.00399 -0.00165 -0.00059 -0.00000 -0.00002 126 2S -0.01222 -0.00561 -0.00396 -0.00000 -0.00055 127 12 H 1S 0.00008 0.00023 -0.00001 -0.00000 -0.00000 128 2S 0.00103 0.00256 -0.00008 -0.00000 -0.00001 129 13 H 1S 0.00001 -0.00000 0.00000 0.00000 0.00000 130 2S 0.00012 0.00011 -0.00001 0.00000 0.00000 131 14 O 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 132 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 133 2PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 134 2PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 135 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 136 3S -0.00000 0.00000 -0.00001 -0.00000 0.00000 137 3PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 138 3PY -0.00001 0.00000 -0.00005 -0.00000 0.00000 139 3PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 140 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 141 4YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00000 143 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 144 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 145 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 146 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 147 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 149 2S 0.00002 0.00003 0.00004 0.00000 -0.00000 150 17 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 151 2S 0.00002 0.00003 0.00004 0.00000 -0.00000 101 102 103 104 105 101 4YY 0.00107 102 4ZZ 0.00004 0.00091 103 4XY 0.00000 -0.00000 0.00171 104 4XZ -0.00000 -0.00000 0.00000 0.00043 105 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00047 106 8 C 1S -0.00024 0.00000 -0.00003 -0.00000 -0.00000 107 2S 0.00331 -0.00034 0.00036 0.00000 0.00000 108 2PX 0.00071 -0.00005 0.00144 0.00000 0.00000 109 2PY 0.00188 -0.00076 0.00066 0.00000 -0.00000 110 2PZ -0.00000 0.00000 0.00000 0.00007 0.00185 111 3S 0.00291 -0.00039 0.00021 -0.00000 0.00000 112 3PX 0.00004 -0.00003 0.00054 0.00000 0.00000 113 3PY 0.00090 -0.00056 0.00005 -0.00000 -0.00000 114 3PZ -0.00000 -0.00000 0.00000 0.00007 0.00125 115 4XX -0.00005 0.00001 -0.00001 -0.00000 -0.00000 116 4YY 0.00004 -0.00006 -0.00008 -0.00000 0.00000 117 4ZZ -0.00006 0.00002 -0.00001 -0.00000 0.00000 118 4XY -0.00006 -0.00001 -0.00022 -0.00000 -0.00000 119 4XZ -0.00000 0.00000 -0.00000 -0.00000 0.00002 120 4YZ 0.00000 0.00000 -0.00000 -0.00003 -0.00001 121 9 H 1S -0.00001 0.00000 0.00010 0.00000 -0.00000 122 2S -0.00047 0.00008 0.00034 -0.00000 -0.00000 123 10 H 1S 0.00031 -0.00072 0.00454 0.00000 0.00000 124 2S 0.00044 -0.00073 0.00093 0.00000 0.00000 125 11 H 1S 0.00005 0.00000 0.00009 0.00000 0.00000 126 2S 0.00063 0.00008 0.00028 -0.00000 0.00000 127 12 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 128 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 131 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 136 3S -0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 140 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 141 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 142 4ZZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 143 4XY -0.00000 0.00000 0.00000 -0.00000 0.00000 144 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 145 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 146 15 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 147 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 148 16 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 149 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 150 17 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 151 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 106 107 108 109 110 106 8 C 1S 2.05316 107 2S -0.01395 0.32942 108 2PX 0.00000 0.00000 0.42810 109 2PY 0.00000 0.00000 -0.00000 0.42655 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.31989 111 3S -0.03298 0.22290 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.08497 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.08514 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12462 115 4XX -0.00161 0.00160 0.00000 0.00000 0.00000 116 4YY -0.00135 -0.00219 0.00000 0.00000 0.00000 117 4ZZ -0.00088 -0.01143 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 119 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 120 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.00203 0.03180 0.09157 0.00909 0.00000 122 2S -0.00113 0.01081 0.05355 0.00586 0.00000 123 10 H 1S 0.00000 -0.00020 -0.00004 -0.00069 -0.00000 124 2S 0.00022 -0.00310 -0.00063 -0.00878 -0.00000 125 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00000 0.00014 0.00009 0.00039 0.00000 127 12 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 128 2S 0.00000 -0.00000 0.00001 -0.00000 -0.00000 129 13 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00000 0.00014 0.00041 0.00014 0.00000 131 14 O 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 132 2S -0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 136 3S -0.00000 0.00000 0.00001 0.00002 0.00000 137 3PX 0.00000 -0.00000 0.00000 0.00001 0.00000 138 3PY -0.00000 0.00002 0.00002 0.00006 0.00000 139 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00001 140 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 141 4YY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 142 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 143 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 145 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 146 15 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00000 0.00000 0.00000 0.00001 0.00000 148 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 149 2S 0.00000 -0.00007 -0.00004 -0.00010 0.00007 150 17 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 151 2S 0.00000 -0.00007 -0.00004 -0.00010 0.00007 111 112 113 114 115 111 3S 0.29680 112 3PX 0.00000 0.06632 113 3PY 0.00000 0.00000 0.06750 114 3PZ 0.00000 0.00000 0.00000 0.15121 115 4XX 0.00337 0.00000 0.00000 0.00000 0.00169 116 4YY -0.00283 0.00000 0.00000 0.00000 -0.00027 117 4ZZ -0.00775 0.00000 0.00000 0.00000 -0.00003 118 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 119 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 121 9 H 1S 0.04142 0.04278 0.00444 0.00000 0.00605 122 2S 0.02322 0.03366 0.00379 0.00000 0.00535 123 10 H 1S -0.00357 -0.00010 -0.00195 -0.00000 -0.00001 124 2S -0.01036 -0.00069 -0.00875 -0.00000 -0.00005 125 11 H 1S 0.00010 -0.00001 0.00027 0.00000 -0.00000 126 2S 0.00115 -0.00012 0.00266 0.00000 -0.00001 127 12 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 128 2S 0.00023 0.00038 0.00005 0.00000 0.00000 129 13 H 1S 0.00012 0.00021 0.00010 0.00000 -0.00000 130 2S 0.00164 0.00210 0.00109 0.00000 -0.00002 131 14 O 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 132 2S 0.00001 0.00002 -0.00003 -0.00000 0.00000 133 2PX 0.00003 0.00003 0.00002 0.00000 -0.00000 134 2PY 0.00008 0.00006 0.00013 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 136 3S 0.00008 0.00018 0.00008 0.00000 -0.00000 137 3PX 0.00026 0.00018 0.00021 0.00000 -0.00000 138 3PY 0.00112 0.00065 0.00149 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 -0.00031 0.00000 140 4XX 0.00000 0.00000 -0.00000 -0.00000 0.00000 141 4YY 0.00000 -0.00000 0.00001 0.00000 0.00000 142 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 143 4XY 0.00001 0.00000 0.00001 0.00000 -0.00000 144 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 146 15 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 147 2S 0.00005 0.00007 -0.00001 -0.00000 -0.00000 148 16 H 1S 0.00001 -0.00027 0.00027 -0.00003 -0.00000 149 2S 0.00012 -0.00086 0.00079 0.00055 -0.00001 150 17 H 1S 0.00001 -0.00027 0.00027 -0.00003 -0.00000 151 2S 0.00012 -0.00086 0.00079 0.00055 -0.00001 116 117 118 119 120 116 4YY 0.00108 117 4ZZ 0.00009 0.00092 118 4XY 0.00000 0.00000 0.00135 119 4XZ 0.00000 0.00000 0.00000 0.00028 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 121 9 H 1S -0.00121 -0.00073 0.00157 -0.00000 -0.00000 122 2S -0.00258 -0.00069 0.00032 -0.00000 -0.00000 123 10 H 1S 0.00007 0.00000 0.00005 0.00000 0.00000 124 2S 0.00024 0.00007 0.00022 0.00000 0.00000 125 11 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 126 2S 0.00000 -0.00000 -0.00001 -0.00000 0.00000 127 12 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 128 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 129 13 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 130 2S 0.00000 -0.00000 0.00001 0.00000 0.00000 131 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 133 2PX 0.00000 -0.00000 0.00000 0.00000 0.00000 134 2PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 135 2PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 136 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 -0.00000 0.00000 0.00000 0.00000 138 3PY -0.00000 -0.00000 0.00000 0.00000 -0.00000 139 3PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 140 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 141 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 142 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 145 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 146 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 147 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 148 16 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 149 2S 0.00002 0.00000 -0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 151 2S 0.00002 0.00000 -0.00000 0.00000 0.00000 121 122 123 124 125 121 9 H 1S 0.21687 122 2S 0.10426 0.13727 123 10 H 1S -0.00001 -0.00079 0.21569 124 2S -0.00082 -0.00340 0.10534 0.13630 125 11 H 1S -0.00000 -0.00000 -0.00001 -0.00079 0.21588 126 2S -0.00000 -0.00016 -0.00077 -0.00352 0.10532 127 12 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00001 128 2S 0.00000 0.00002 -0.00000 -0.00016 -0.00078 129 13 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 130 2S -0.00000 -0.00014 0.00000 0.00002 -0.00000 131 14 O 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX -0.00000 0.00000 0.00000 -0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S -0.00000 -0.00002 0.00000 0.00000 0.00000 137 3PX -0.00000 0.00003 -0.00000 -0.00000 0.00000 138 3PY 0.00000 0.00004 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 141 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 142 4ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 144 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 145 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 146 15 H 1S 0.00000 -0.00001 -0.00000 0.00000 0.00000 147 2S 0.00001 -0.00007 -0.00000 -0.00000 -0.00000 148 16 H 1S -0.00001 0.00024 0.00000 -0.00000 0.00000 149 2S -0.00015 0.00087 -0.00000 -0.00000 -0.00000 150 17 H 1S -0.00001 0.00024 0.00000 -0.00000 0.00000 151 2S -0.00015 0.00087 -0.00000 -0.00000 -0.00000 126 127 128 129 130 126 2S 0.13644 127 12 H 1S -0.00077 0.21572 128 2S -0.00347 0.10563 0.13689 129 13 H 1S -0.00000 -0.00001 -0.00081 0.21445 130 2S -0.00015 -0.00069 -0.00323 0.10192 0.14496 131 14 O 1S -0.00000 0.00000 0.00000 0.00000 -0.00004 132 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00046 133 2PX 0.00000 0.00000 -0.00000 -0.00000 0.00125 134 2PY -0.00000 0.00000 0.00000 -0.00000 0.00098 135 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 136 3S 0.00000 -0.00000 -0.00000 -0.00005 0.00403 137 3PX 0.00000 0.00000 0.00000 -0.00024 0.00549 138 3PY -0.00000 0.00000 0.00000 -0.00001 0.00588 139 3PZ -0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX -0.00000 0.00000 0.00000 0.00000 -0.00017 141 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 142 4ZZ 0.00000 0.00000 0.00000 -0.00000 -0.00003 143 4XY -0.00000 -0.00000 -0.00000 0.00000 0.00006 144 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 146 15 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 147 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 149 2S 0.00000 -0.00000 0.00000 0.00000 -0.00002 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 151 2S 0.00000 -0.00000 0.00000 0.00000 -0.00002 131 132 133 134 135 131 14 O 1S 2.07812 132 2S -0.04238 0.50189 133 2PX 0.00000 0.00000 0.69996 134 2PY 0.00000 0.00000 -0.00000 0.73152 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.56023 136 3S -0.04001 0.44595 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.21448 -0.00000 0.00000 138 3PY 0.00000 0.00000 -0.00000 0.24063 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.18758 140 4XX -0.00037 -0.00587 0.00000 0.00000 0.00000 141 4YY -0.00038 -0.00595 0.00000 0.00000 0.00000 142 4ZZ -0.00047 -0.00338 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 145 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 -0.00000 -0.00001 -0.00000 0.00000 147 2S -0.00001 0.00011 0.00020 0.00065 0.00000 148 16 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 149 2S -0.00000 0.00005 0.00029 -0.00003 -0.00012 150 17 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 151 2S -0.00000 0.00005 0.00029 -0.00003 -0.00012 136 137 138 139 140 136 3S 0.73404 137 3PX 0.00000 0.26642 138 3PY 0.00000 -0.00000 0.32024 139 3PZ 0.00000 0.00000 0.00000 0.25125 140 4XX -0.01357 0.00000 0.00000 0.00000 0.00220 141 4YY -0.01051 0.00000 0.00000 0.00000 -0.00010 142 4ZZ -0.00415 0.00000 0.00000 0.00000 0.00005 143 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S -0.00013 -0.00072 -0.00004 0.00000 -0.00000 147 2S 0.00109 0.00182 0.00317 0.00000 -0.00007 148 16 H 1S 0.00001 0.00007 -0.00000 -0.00004 -0.00000 149 2S 0.00019 0.00227 -0.00026 -0.00096 0.00001 150 17 H 1S 0.00001 0.00007 -0.00000 -0.00004 -0.00000 151 2S 0.00019 0.00227 -0.00026 -0.00096 0.00001 141 142 143 144 145 141 4YY 0.00172 142 4ZZ 0.00002 0.00032 143 4XY 0.00000 -0.00000 0.00128 144 4XZ 0.00000 0.00000 0.00000 0.00116 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00086 146 15 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 147 2S -0.00005 -0.00001 0.00005 -0.00000 -0.00000 148 16 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 149 2S -0.00000 0.00000 0.00000 -0.00001 -0.00000 150 17 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 151 2S -0.00000 0.00000 0.00000 -0.00001 -0.00000 146 147 148 149 150 146 15 H 1S 0.20980 147 2S 0.09643 0.12475 148 16 H 1S -0.00039 -0.00486 0.20908 149 2S -0.00541 -0.01058 0.09699 0.11857 150 17 H 1S -0.00039 -0.00486 -0.00033 -0.00558 0.20908 151 2S -0.00541 -0.01058 -0.00558 -0.01491 0.09699 151 151 2S 0.11857 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.67781 3 2PX 0.70494 4 2PY 0.72903 5 2PZ 0.71919 6 3S 0.65369 7 3PX 0.31187 8 3PY 0.36192 9 3PZ 0.36895 10 4XX -0.00160 11 4YY 0.00732 12 4ZZ 0.00577 13 4XY 0.00473 14 4XZ 0.00750 15 4YZ 0.00365 16 2 C 1S 1.99222 17 2S 0.73299 18 2PX 0.74468 19 2PY 0.74403 20 2PZ 0.45440 21 3S 0.41095 22 3PX 0.06437 23 3PY 0.11887 24 3PZ 0.28392 25 4XX 0.01289 26 4YY 0.01155 27 4ZZ -0.02672 28 4XY 0.02406 29 4XZ 0.01120 30 4YZ 0.00987 31 3 C 1S 1.99192 32 2S 0.71067 33 2PX 0.76673 34 2PY 0.73856 35 2PZ 0.58639 36 3S 0.49424 37 3PX 0.06791 38 3PY 0.14197 39 3PZ 0.42199 40 4XX 0.00154 41 4YY 0.00478 42 4ZZ -0.02292 43 4XY 0.01232 44 4XZ 0.00599 45 4YZ 0.00332 46 4 C 1S 1.99193 47 2S 0.71256 48 2PX 0.76055 49 2PY 0.77073 50 2PZ 0.54167 51 3S 0.54465 52 3PX 0.24161 53 3PY 0.18908 54 3PZ 0.40722 55 4XX 0.00573 56 4YY 0.00534 57 4ZZ -0.02431 58 4XY 0.01452 59 4XZ 0.00377 60 4YZ 0.00445 61 5 C 1S 1.99190 62 2S 0.70986 63 2PX 0.75696 64 2PY 0.76110 65 2PZ 0.55967 66 3S 0.52850 67 3PX 0.22622 68 3PY 0.17147 69 3PZ 0.42756 70 4XX 0.01238 71 4YY 0.00106 72 4ZZ -0.02429 73 4XY 0.01234 74 4XZ 0.00242 75 4YZ 0.00526 76 6 C 1S 1.99192 77 2S 0.71403 78 2PX 0.76414 79 2PY 0.75993 80 2PZ 0.54279 81 3S 0.52766 82 3PX 0.17296 83 3PY 0.23393 84 3PZ 0.41362 85 4XX 0.00046 86 4YY 0.01360 87 4ZZ -0.02426 88 4XY 0.01138 89 4XZ 0.00590 90 4YZ 0.00221 91 7 C 1S 1.99190 92 2S 0.71018 93 2PX 0.75887 94 2PY 0.75801 95 2PZ 0.56081 96 3S 0.52764 97 3PX 0.19678 98 3PY 0.20441 99 3PZ 0.42734 100 4XX 0.00631 101 4YY 0.00476 102 4ZZ -0.02424 103 4XY 0.01461 104 4XZ 0.00365 105 4YZ 0.00402 106 8 C 1S 1.99193 107 2S 0.71165 108 2PX 0.75805 109 2PY 0.76622 110 2PZ 0.54768 111 3S 0.53827 112 3PX 0.24450 113 3PY 0.19880 114 3PZ 0.42133 115 4XX 0.01248 116 4YY 0.00137 117 4ZZ -0.02452 118 4XY 0.01234 119 4XZ 0.00231 120 4YZ 0.00593 121 9 H 1S 0.53163 122 2S 0.31023 123 10 H 1S 0.53031 124 2S 0.31414 125 11 H 1S 0.53042 126 2S 0.31254 127 12 H 1S 0.53035 128 2S 0.31486 129 13 H 1S 0.52751 130 2S 0.31520 131 14 O 1S 1.99243 132 2S 0.90422 133 2PX 1.01597 134 2PY 1.04686 135 2PZ 0.80806 136 3S 1.03959 137 3PX 0.54360 138 3PY 0.60169 139 3PZ 0.55258 140 4XX -0.00736 141 4YY -0.00934 142 4ZZ -0.00885 143 4XY 0.00826 144 4XZ 0.00572 145 4YZ 0.00426 146 15 H 1S 0.52222 147 2S 0.30216 148 16 H 1S 0.51861 149 2S 0.29331 150 17 H 1S 0.51861 151 2S 0.29331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.366264 0.328255 -0.115561 0.010430 -0.000112 -0.000010 2 C 0.328255 4.537037 0.288487 -0.030728 0.006615 0.000065 3 C -0.115561 0.288487 5.002645 0.479641 -0.022134 -0.035612 4 C 0.010430 -0.030728 0.479641 5.046478 0.491096 -0.031877 5 C -0.000112 0.006615 -0.022134 0.491096 4.917511 0.531282 6 C -0.000010 0.000065 -0.035612 -0.031877 0.531282 4.870018 7 C -0.000104 0.004511 -0.014531 -0.040802 -0.028904 0.543331 8 C -0.009450 -0.041421 0.502618 -0.080071 -0.039956 -0.036151 9 H 0.007892 -0.011809 -0.038034 0.005469 0.000273 0.004571 10 H 0.000007 -0.000108 0.003319 0.000693 0.004402 -0.041200 11 H -0.000000 0.000008 0.000632 0.004300 -0.041209 0.363060 12 H 0.000002 -0.000132 0.003440 -0.039473 0.363998 -0.041699 13 H 0.000731 -0.009904 -0.048893 0.355936 -0.041583 0.004490 14 O -0.092416 0.573198 -0.088800 -0.000761 0.001123 -0.000016 15 H 0.349150 -0.021250 0.005593 -0.000135 0.000001 0.000000 16 H 0.350809 -0.016776 0.001298 -0.000342 -0.000004 0.000002 17 H 0.350809 -0.016776 0.001298 -0.000342 -0.000004 0.000002 7 8 9 10 11 12 1 C -0.000104 -0.009450 0.007892 0.000007 -0.000000 0.000002 2 C 0.004511 -0.041421 -0.011809 -0.000108 0.000008 -0.000132 3 C -0.014531 0.502618 -0.038034 0.003319 0.000632 0.003440 4 C -0.040802 -0.080071 0.005469 0.000693 0.004300 -0.039473 5 C -0.028904 -0.039956 0.000273 0.004402 -0.041209 0.363998 6 C 0.543331 -0.036151 0.004571 -0.041200 0.363060 -0.041699 7 C 4.880099 0.517346 -0.042672 0.362976 -0.040988 0.004425 8 C 0.517346 5.039851 0.356918 -0.038044 0.004642 0.000697 9 H -0.042672 0.356918 0.562663 -0.005022 -0.000163 0.000015 10 H 0.362976 -0.038044 -0.005022 0.562677 -0.005092 -0.000162 11 H -0.040988 0.004642 -0.000163 -0.005092 0.562962 -0.005035 12 H 0.004425 0.000697 0.000015 -0.000162 -0.005035 0.563866 13 H 0.000217 0.005925 -0.000147 0.000016 -0.000152 -0.004738 14 O -0.000068 0.004412 0.000057 0.000000 0.000000 0.000003 15 H -0.000000 0.000135 -0.000064 -0.000000 -0.000000 -0.000000 16 H 0.000095 0.000443 0.000954 -0.000004 0.000000 0.000000 17 H 0.000095 0.000443 0.000954 -0.000004 0.000000 0.000000 13 14 15 16 17 1 C 0.000731 -0.092416 0.349150 0.350809 0.350809 2 C -0.009904 0.573198 -0.021250 -0.016776 -0.016776 3 C -0.048893 -0.088800 0.005593 0.001298 0.001298 4 C 0.355936 -0.000761 -0.000135 -0.000342 -0.000342 5 C -0.041583 0.001123 0.000001 -0.000004 -0.000004 6 C 0.004490 -0.000016 0.000000 0.000002 0.000002 7 C 0.000217 -0.000068 -0.000000 0.000095 0.000095 8 C 0.005925 0.004412 0.000135 0.000443 0.000443 9 H -0.000147 0.000057 -0.000064 0.000954 0.000954 10 H 0.000016 0.000000 -0.000000 -0.000004 -0.000004 11 H -0.000152 0.000000 -0.000000 0.000000 0.000000 12 H -0.004738 0.000003 -0.000000 0.000000 0.000000 13 H 0.563254 0.017620 -0.000017 -0.000021 -0.000021 14 O 0.017620 8.074330 0.006034 0.001481 0.001481 15 H -0.000017 0.006034 0.527413 -0.021240 -0.021240 16 H -0.000021 0.001481 -0.021240 0.521629 -0.026401 17 H -0.000021 0.001481 -0.021240 -0.026401 0.521629 Mulliken charges: 1 1 C -0.546694 2 C 0.410728 3 C 0.074592 4 C -0.169512 5 C -0.142397 6 C -0.130256 7 C -0.145025 8 C -0.188336 9 H 0.158143 10 H 0.155545 11 H 0.157035 12 H 0.154792 13 H 0.157287 14 O -0.497679 15 H 0.175620 16 H 0.188079 17 H 0.188079 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005082 2 C 0.410728 3 C 0.074592 4 C -0.012225 5 C 0.012395 6 C 0.026779 7 C 0.010520 8 C -0.030192 14 O -0.497679 Electronic spatial extent (au): = 1236.1529 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3854 Y= -3.1735 Z= -0.0000 Tot= 3.9700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8601 YY= -53.4970 ZZ= -54.0387 XY= 6.1565 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2718 YY= -2.3650 ZZ= -2.9068 XY= 6.1565 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5288 YYY= -32.0171 ZZZ= 0.0000 XYY= 11.9060 XXY= -2.6636 XXZ= -0.0000 XZZ= 1.6434 YZZ= 8.7030 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.7811 YYYY= -1068.6490 ZZZZ= -59.8303 XXXY= -88.2122 XXXZ= 0.0000 YYYX= -56.2329 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -245.7695 XXZZ= -92.3161 YYZZ= -199.4832 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -32.9411 N-N= 4.004034703531D+02 E-N=-1.694993007369D+03 KE= 3.812130969185D+02 Symmetry A' KE= 3.691623558594D+02 Symmetry A" KE= 1.205074105913D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.140813 29.026468 2 O -10.281415 15.886577 3 O -10.203236 15.875789 4 O -10.202592 15.883801 5 O -10.201899 15.879189 6 O -10.198590 15.878073 7 O -10.198193 15.881746 8 O -10.197466 15.883925 9 O -10.186586 15.880633 10 O -1.038626 2.628677 11 O -0.862373 1.507073 12 O -0.773779 1.596921 13 O -0.753346 1.605715 14 O -0.729872 1.503480 15 O -0.630456 1.560809 16 O -0.609351 1.473522 17 O -0.553403 1.383605 18 O -0.512590 1.364382 19 O -0.466617 1.411758 20 O -0.460480 1.668872 21 O -0.447468 1.229946 22 O -0.442377 1.079744 23 O -0.427973 1.220749 24 O -0.417236 1.881082 25 O -0.390988 1.221953 26 O -0.379397 1.053489 27 O -0.359908 1.519345 28 O -0.354084 1.509156 29 O -0.347676 1.437787 30 O -0.261494 1.180403 31 O -0.258977 1.202578 32 O -0.254546 2.289301 33 V -0.058166 1.622286 34 V -0.008689 1.354757 35 V 0.038805 1.649198 36 V 0.092755 0.984594 37 V 0.119696 0.989164 38 V 0.148130 1.022213 39 V 0.154341 1.034893 40 V 0.160661 1.539567 41 V 0.166494 1.099936 42 V 0.182594 1.235632 43 V 0.188898 1.211873 44 V 0.199809 1.237704 45 V 0.223348 1.902310 46 V 0.268450 1.900159 47 V 0.290232 1.629459 48 V 0.302324 1.560439 49 V 0.317318 1.697917 50 V 0.348423 1.565917 51 V 0.367577 2.106613 52 V 0.480422 1.803083 53 V 0.507113 1.983680 54 V 0.520846 2.064147 55 V 0.530971 2.534104 56 V 0.538953 1.934503 57 V 0.553396 1.985335 58 V 0.565817 2.213295 59 V 0.582111 1.975855 60 V 0.585568 2.172395 61 V 0.599101 2.260794 62 V 0.600026 1.998283 63 V 0.608737 2.056298 64 V 0.613871 2.063773 65 V 0.646614 2.166643 66 V 0.666419 2.196052 67 V 0.670968 2.431376 68 V 0.688402 3.169429 69 V 0.726706 2.152587 70 V 0.747208 2.259215 71 V 0.768698 2.263774 72 V 0.815580 2.672258 73 V 0.822778 2.776038 74 V 0.832686 2.734011 75 V 0.844958 2.647667 76 V 0.859264 2.574767 77 V 0.874823 2.587854 78 V 0.899345 2.479377 79 V 0.906483 2.461358 80 V 0.929576 2.605278 81 V 0.941540 2.633783 82 V 0.964984 2.535658 83 V 0.984138 2.502704 84 V 1.014600 3.365249 85 V 1.030955 2.474804 86 V 1.056751 2.441739 87 V 1.085681 2.177483 88 V 1.127228 2.530081 89 V 1.158905 2.431489 90 V 1.179989 2.498989 91 V 1.245273 2.394398 92 V 1.279140 2.745916 93 V 1.309215 2.721220 94 V 1.320255 2.459983 95 V 1.416473 2.598350 96 V 1.424696 2.592212 97 V 1.427456 2.538902 98 V 1.449717 2.603283 99 V 1.457794 2.669190 100 V 1.478468 2.675662 101 V 1.483818 2.673075 102 V 1.502750 2.691055 103 V 1.659598 2.879811 104 V 1.682424 3.063696 105 V 1.752766 2.822683 106 V 1.764022 3.109202 107 V 1.799837 3.201728 108 V 1.828484 3.260122 109 V 1.857191 3.041409 110 V 1.885853 3.118083 111 V 1.905364 3.348692 112 V 1.931183 3.193602 113 V 1.972748 3.452453 114 V 1.988334 3.376059 115 V 2.025753 3.239834 116 V 2.046766 3.625105 117 V 2.058368 3.560461 118 V 2.136041 3.334036 119 V 2.136883 3.567305 120 V 2.147989 3.553490 121 V 2.178433 3.443687 122 V 2.242882 3.579288 123 V 2.269311 3.546961 124 V 2.274254 3.783375 125 V 2.284308 3.544798 126 V 2.300077 3.558552 127 V 2.384854 3.964260 128 V 2.432127 3.720448 129 V 2.506382 4.265751 130 V 2.579207 3.829566 131 V 2.587585 4.068716 132 V 2.597997 4.239911 133 V 2.646577 4.307430 134 V 2.663228 3.945163 135 V 2.743335 4.536929 136 V 2.745155 4.538677 137 V 2.768091 4.386791 138 V 2.864324 4.634377 139 V 2.958932 5.040363 140 V 2.973995 4.661871 141 V 3.146544 5.003680 142 V 3.411345 5.255951 143 V 3.955740 10.266818 144 V 4.075844 10.219717 145 V 4.103515 10.225849 146 V 4.123962 10.284527 147 V 4.221076 10.444792 148 V 4.310347 10.221802 149 V 4.335486 10.305852 150 V 4.490966 10.506152 151 V 4.706317 10.434492 Total kinetic energy from orbitals= 3.812130969185D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556527/Gau-15062.EIn" output file "/scratch/webmo-13362/556527/Gau-15062.EOu" message file "/scratch/webmo-13362/556527/Gau-15062.EMs" fchk file "/scratch/webmo-13362/556527/Gau-15062.EFC" mat. el file "/scratch/webmo-13362/556527/Gau-15062.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556527/Gau-15062.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 52 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 52 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 52 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 131 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 131 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 131 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 156 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 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 11476 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 11476 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 11476 length 11476 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 11476 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 22801 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 34428 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 151 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 22801 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 11476 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 11476 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 11476 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 11476 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: C8H8O acetophenone in ethanol NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18655 2 C 1 s Val( 2s) 1.13676 -0.20576 3 C 1 s Ryd( 3s) 0.00029 1.34196 4 C 1 s Ryd( 4s) 0.00002 4.21367 5 C 1 px Val( 2p) 1.12594 -0.07765 6 C 1 px Ryd( 3p) 0.00121 0.53506 7 C 1 py Val( 2p) 1.25384 -0.09556 8 C 1 py Ryd( 3p) 0.00214 0.75861 9 C 1 pz Val( 2p) 1.25245 -0.09928 10 C 1 pz Ryd( 3p) 0.00012 0.63191 11 C 1 dxy Ryd( 3d) 0.00064 2.03140 12 C 1 dxz Ryd( 3d) 0.00083 2.04057 13 C 1 dyz Ryd( 3d) 0.00069 1.87182 14 C 1 dx2y2 Ryd( 3d) 0.00105 2.21503 15 C 1 dz2 Ryd( 3d) 0.00095 2.10344 16 C 2 s Cor( 1s) 2.00000 -10.28138 17 C 2 s Val( 2s) 0.85411 -0.10667 18 C 2 s Ryd( 3s) 0.00427 1.24947 19 C 2 s Ryd( 4s) 0.00021 3.74573 20 C 2 px Val( 2p) 0.88677 0.01214 21 C 2 px Ryd( 3p) 0.01254 0.95782 22 C 2 py Val( 2p) 0.91402 0.01412 23 C 2 py Ryd( 3p) 0.00942 0.74620 24 C 2 pz Val( 2p) 0.72867 -0.11348 25 C 2 pz Ryd( 3p) 0.00130 0.61979 26 C 2 dxy Ryd( 3d) 0.00159 2.44702 27 C 2 dxz Ryd( 3d) 0.00127 2.00019 28 C 2 dyz Ryd( 3d) 0.00109 1.96690 29 C 2 dx2y2 Ryd( 3d) 0.00327 2.47390 30 C 2 dz2 Ryd( 3d) 0.00035 2.27086 31 C 3 s Cor( 1s) 2.00000 -10.20268 32 C 3 s Val( 2s) 0.91516 -0.07666 33 C 3 s Ryd( 3s) 0.00094 1.06265 34 C 3 s Ryd( 4s) 0.00007 4.24288 35 C 3 px Val( 2p) 1.09915 -0.01689 36 C 3 px Ryd( 3p) 0.00504 1.10132 37 C 3 py Val( 2p) 1.09073 -0.03219 38 C 3 py Ryd( 3p) 0.00468 1.23482 39 C 3 pz Val( 2p) 1.04397 -0.11058 40 C 3 pz Ryd( 3p) 0.00049 0.69696 41 C 3 dxy Ryd( 3d) 0.00079 2.47763 42 C 3 dxz Ryd( 3d) 0.00055 1.92799 43 C 3 dyz Ryd( 3d) 0.00030 1.89303 44 C 3 dx2y2 Ryd( 3d) 0.00085 2.44705 45 C 3 dz2 Ryd( 3d) 0.00050 2.30292 46 C 4 s Cor( 1s) 2.00000 -10.19850 47 C 4 s Val( 2s) 0.96416 -0.09004 48 C 4 s Ryd( 3s) 0.00058 1.20058 49 C 4 s Ryd( 4s) 0.00006 4.08594 50 C 4 px Val( 2p) 1.13460 -0.02381 51 C 4 px Ryd( 3p) 0.00464 0.92393 52 C 4 py Val( 2p) 1.12847 -0.02006 53 C 4 py Ryd( 3p) 0.00533 0.97897 54 C 4 pz Val( 2p) 0.94776 -0.10686 55 C 4 pz Ryd( 3p) 0.00043 0.62012 56 C 4 dxy Ryd( 3d) 0.00104 2.37296 57 C 4 dxz Ryd( 3d) 0.00038 1.86373 58 C 4 dyz Ryd( 3d) 0.00048 1.87203 59 C 4 dx2y2 Ryd( 3d) 0.00081 2.40183 60 C 4 dz2 Ryd( 3d) 0.00071 2.25314 61 C 5 s Cor( 1s) 2.00000 -10.19753 62 C 5 s Val( 2s) 0.97199 -0.09951 63 C 5 s Ryd( 3s) 0.00053 1.27168 64 C 5 s Ryd( 4s) 0.00006 3.99038 65 C 5 px Val( 2p) 1.19042 -0.04326 66 C 5 px Ryd( 3p) 0.00503 1.08682 67 C 5 py Val( 2p) 1.07130 -0.00331 68 C 5 py Ryd( 3p) 0.00426 0.73601 69 C 5 pz Val( 2p) 0.99464 -0.10850 70 C 5 pz Ryd( 3p) 0.00058 0.61619 71 C 5 dxy Ryd( 3d) 0.00091 2.36888 72 C 5 dxz Ryd( 3d) 0.00038 1.80470 73 C 5 dyz Ryd( 3d) 0.00048 1.92821 74 C 5 dx2y2 Ryd( 3d) 0.00097 2.36414 75 C 5 dz2 Ryd( 3d) 0.00072 2.24401 76 C 6 s Cor( 1s) 2.00000 -10.20183 77 C 6 s Val( 2s) 0.97667 -0.10491 78 C 6 s Ryd( 3s) 0.00046 1.25529 79 C 6 s Ryd( 4s) 0.00005 3.99729 80 C 6 px Val( 2p) 1.06315 -0.00287 81 C 6 px Ryd( 3p) 0.00402 0.71161 82 C 6 py Val( 2p) 1.19762 -0.04663 83 C 6 py Ryd( 3p) 0.00506 1.10118 84 C 6 pz Val( 2p) 0.96205 -0.10919 85 C 6 pz Ryd( 3p) 0.00057 0.61545 86 C 6 dxy Ryd( 3d) 0.00086 2.36980 87 C 6 dxz Ryd( 3d) 0.00053 1.92923 88 C 6 dyz Ryd( 3d) 0.00037 1.79302 89 C 6 dx2y2 Ryd( 3d) 0.00105 2.34959 90 C 6 dz2 Ryd( 3d) 0.00072 2.22974 91 C 7 s Cor( 1s) 2.00000 -10.19820 92 C 7 s Val( 2s) 0.97124 -0.10052 93 C 7 s Ryd( 3s) 0.00059 1.25552 94 C 7 s Ryd( 4s) 0.00005 4.00550 95 C 7 px Val( 2p) 1.14055 -0.02805 96 C 7 px Ryd( 3p) 0.00498 0.93908 97 C 7 py Val( 2p) 1.11959 -0.02031 98 C 7 py Ryd( 3p) 0.00467 0.88215 99 C 7 pz Val( 2p) 0.99593 -0.10913 100 C 7 pz Ryd( 3p) 0.00063 0.61574 101 C 7 dxy Ryd( 3d) 0.00105 2.34991 102 C 7 dxz Ryd( 3d) 0.00042 1.85634 103 C 7 dyz Ryd( 3d) 0.00043 1.87444 104 C 7 dx2y2 Ryd( 3d) 0.00082 2.38046 105 C 7 dz2 Ryd( 3d) 0.00072 2.24196 106 C 8 s Cor( 1s) 2.00000 -10.20306 107 C 8 s Val( 2s) 0.96205 -0.09449 108 C 8 s Ryd( 3s) 0.00047 1.30813 109 C 8 s Ryd( 4s) 0.00006 3.97403 110 C 8 px Val( 2p) 1.18716 -0.04419 111 C 8 px Ryd( 3p) 0.00470 1.09482 112 C 8 py Val( 2p) 1.07570 -0.00900 113 C 8 py Ryd( 3p) 0.00307 0.83566 114 C 8 pz Val( 2p) 0.96650 -0.11186 115 C 8 pz Ryd( 3p) 0.00049 0.62238 116 C 8 dxy Ryd( 3d) 0.00093 2.37734 117 C 8 dxz Ryd( 3d) 0.00033 1.81044 118 C 8 dyz Ryd( 3d) 0.00053 1.91867 119 C 8 dx2y2 Ryd( 3d) 0.00094 2.40021 120 C 8 dz2 Ryd( 3d) 0.00072 2.25495 121 H 9 s Val( 1s) 0.74983 0.10926 122 H 9 s Ryd( 2s) 0.00087 0.64273 123 H 10 s Val( 1s) 0.74818 0.11426 124 H 10 s Ryd( 2s) 0.00075 0.57602 125 H 11 s Val( 1s) 0.74893 0.11320 126 H 11 s Ryd( 2s) 0.00073 0.57551 127 H 12 s Val( 1s) 0.74873 0.11468 128 H 12 s Ryd( 2s) 0.00076 0.57653 129 H 13 s Val( 1s) 0.74218 0.11956 130 H 13 s Ryd( 2s) 0.00204 0.60353 131 O 14 s Cor( 1s) 2.00000 -19.14073 132 O 14 s Val( 2s) 1.69972 -0.67047 133 O 14 s Ryd( 3s) 0.00038 1.91171 134 O 14 s Ryd( 4s) 0.00004 3.56601 135 O 14 px Val( 2p) 1.72308 -0.27437 136 O 14 px Ryd( 3p) 0.00131 1.22985 137 O 14 py Val( 2p) 1.76906 -0.27122 138 O 14 py Ryd( 3p) 0.00160 1.22806 139 O 14 pz Val( 2p) 1.38098 -0.24598 140 O 14 pz Ryd( 3p) 0.00044 1.01227 141 O 14 dxy Ryd( 3d) 0.00368 2.42720 142 O 14 dxz Ryd( 3d) 0.00205 1.91955 143 O 14 dyz Ryd( 3d) 0.00150 1.89131 144 O 14 dx2y2 Ryd( 3d) 0.00306 2.16036 145 O 14 dz2 Ryd( 3d) 0.00110 2.06626 146 H 15 s Val( 1s) 0.73980 0.10918 147 H 15 s Ryd( 2s) 0.00158 0.65111 148 H 16 s Val( 1s) 0.73851 0.09267 149 H 16 s Ryd( 2s) 0.00067 0.67977 150 H 17 s Val( 1s) 0.73851 0.09267 151 H 17 s Ryd( 2s) 0.00067 0.67977 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.77692 1.99999 4.76898 0.00794 6.77692 C 2 0.58111 2.00000 3.38357 0.03533 5.41889 C 3 -0.16322 2.00000 4.14901 0.01422 6.16322 C 4 -0.18946 2.00000 4.17498 0.01448 6.18946 C 5 -0.24228 2.00000 4.22835 0.01393 6.24228 C 6 -0.21317 2.00000 4.19948 0.01369 6.21317 C 7 -0.24166 2.00000 4.22731 0.01436 6.24166 C 8 -0.20364 2.00000 4.19141 0.01224 6.20364 H 9 0.24929 0.00000 0.74983 0.00087 0.75071 H 10 0.25107 0.00000 0.74818 0.00075 0.74893 H 11 0.25033 0.00000 0.74893 0.00073 0.74967 H 12 0.25051 0.00000 0.74873 0.00076 0.74949 H 13 0.25578 0.00000 0.74218 0.00204 0.74422 O 14 -0.58800 2.00000 6.57283 0.01517 8.58800 H 15 0.25862 0.00000 0.73980 0.00158 0.74138 H 16 0.26082 0.00000 0.73851 0.00067 0.73918 H 17 0.26082 0.00000 0.73851 0.00067 0.73918 ==================================================================== * Total * 0.00000 17.99997 45.85061 0.14942 64.00000 Natural Population --------------------------------------------------------- Core 17.99997 ( 99.9998% of 18) Valence 45.85061 ( 99.6752% of 46) Natural Minimal Basis 63.85058 ( 99.7665% of 64) Natural Rydberg Basis 0.14942 ( 0.2335% of 64) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.63) C 2 [core]2s( 0.85)2p( 2.53)3p( 0.02)3d( 0.01) C 3 [core]2s( 0.92)2p( 3.23)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.21)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 6 [core]2s( 0.98)2p( 3.22)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 8 [core]2s( 0.96)2p( 3.23)3p( 0.01) H 9 1s( 0.75) H 10 1s( 0.75) H 11 1s( 0.75) H 12 1s( 0.75) H 13 1s( 0.74) O 14 [core]2s( 1.70)2p( 4.87)3d( 0.01) H 15 1s( 0.74) 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 59.66605 4.33395 9 18 0 5 4 6 2 2 1.89 60.58543 3.41457 9 18 0 5 3 4 3 2 1.65 61.90264 2.09736 9 20 0 3 1 4 4 2 1.64 61.90264 2.09736 9 20 0 3 1 4 5 2 1.63 62.48618 1.51382 9 21 0 2 0 4 6 2 1.61 62.48618 1.51382 9 21 0 2 0 4 7 2 1.63 62.48618 1.51382 9 21 0 2 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99997 (100.000% of 18) Valence Lewis 44.48621 ( 96.709% of 46) ================== ============================= Total Lewis 62.48618 ( 97.635% of 64) ----------------------------------------------------- Valence non-Lewis 1.41749 ( 2.215% of 64) Rydberg non-Lewis 0.09633 ( 0.151% of 64) ================== ============================= Total non-Lewis 1.51382 ( 2.365% of 64) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) O 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 10. (1.97854) LP ( 1) O 14 s( 57.45%)p 0.74( 42.51%)d 0.00( 0.04%) 0.0000 0.7579 0.0065 0.0002 -0.4831 -0.0002 0.4378 0.0015 0.0000 0.0000 0.0172 0.0000 0.0000 -0.0017 0.0122 11. (1.89717) LP ( 2) O 14 s( 0.02%)p99.99( 99.83%)d 8.84( 0.16%) 0.0000 0.0126 0.0042 -0.0001 -0.6599 -0.0071 -0.7501 -0.0090 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0394 0.0000 12. (1.99123) BD ( 1) C 1- C 2 ( 50.95%) 0.7138* C 1 s( 27.07%)p 2.69( 72.86%)d 0.00( 0.07%) 0.0000 0.5203 -0.0050 -0.0025 -0.8008 -0.0095 -0.2951 0.0081 0.0000 0.0000 0.0164 0.0000 0.0000 0.0169 -0.0120 ( 49.05%) 0.7004* C 2 s( 34.58%)p 1.89( 65.36%)d 0.00( 0.05%) 0.0000 0.5879 0.0155 0.0000 0.7543 -0.0166 0.2902 0.0147 0.0000 0.0000 0.0122 0.0000 0.0000 0.0178 -0.0090 13. (1.98907) BD ( 1) C 1- H 15 ( 62.95%) 0.7934* C 1 s( 24.89%)p 3.02( 75.04%)d 0.00( 0.08%) 0.0000 0.4989 -0.0015 0.0006 0.0044 0.0132 0.8661 -0.0068 0.0000 0.0000 -0.0029 0.0000 0.0000 -0.0231 -0.0147 ( 37.05%) 0.6087* H 15 s(100.00%) 1.0000 0.0013 14. (1.97355) BD ( 1) C 1- H 16 ( 62.76%) 0.7922* C 1 s( 24.00%)p 3.16( 75.91%)d 0.00( 0.08%) 0.0000 0.4899 0.0019 0.0008 0.4227 0.0112 -0.2841 0.0139 0.7067 0.0001 -0.0083 0.0166 -0.0165 0.0023 0.0143 ( 37.24%) 0.6102* H 16 s(100.00%) 1.0000 0.0006 15. (1.97355) BD ( 1) C 1- H 17 ( 62.76%) 0.7922* C 1 s( 24.00%)p 3.16( 75.91%)d 0.00( 0.08%) 0.0000 0.4899 0.0019 0.0008 0.4227 0.0112 -0.2841 0.0139 -0.7067 -0.0001 -0.0083 -0.0166 0.0165 0.0023 0.0143 ( 37.24%) 0.6102* H 17 s(100.00%) 1.0000 0.0006 16. (1.98203) BD ( 1) C 2- C 3 ( 47.69%) 0.6905* C 2 s( 34.88%)p 1.87( 65.06%)d 0.00( 0.06%) 0.0000 0.5904 0.0139 -0.0024 -0.1560 -0.0021 -0.7913 0.0105 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0216 -0.0097 ( 52.31%) 0.7233* C 3 s( 30.83%)p 2.24( 69.12%)d 0.00( 0.05%) 0.0000 0.5552 0.0062 0.0018 0.1582 -0.0056 0.8160 -0.0132 0.0000 0.0000 0.0068 0.0000 0.0000 -0.0176 -0.0128 17. (1.99616) BD ( 1) C 2- O 14 ( 33.81%) 0.5815* C 2 s( 30.40%)p 2.28( 69.43%)d 0.01( 0.17%) 0.0000 0.5495 -0.0451 0.0052 -0.6350 -0.0474 0.5349 0.0513 0.0000 0.0000 -0.0367 0.0000 0.0000 0.0074 -0.0165 ( 66.19%) 0.8135* O 14 s( 42.51%)p 1.35( 57.20%)d 0.01( 0.29%) 0.0000 0.6519 -0.0117 -0.0005 0.5731 -0.0097 -0.4933 0.0055 0.0000 0.0000 -0.0478 0.0000 0.0000 0.0067 -0.0245 18. (1.97465) BD ( 2) C 2- O 14 ( 32.15%) 0.5670* C 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0290 0.0000 -0.0383 0.0298 0.0000 0.0000 ( 67.85%) 0.8237* O 14 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0117 0.0000 0.0386 -0.0332 0.0000 0.0000 19. (1.97573) BD ( 1) C 3- C 4 ( 51.18%) 0.7154* C 3 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.05%) 0.0000 0.5852 -0.0045 -0.0008 -0.7714 -0.0098 -0.2485 0.0086 0.0000 0.0000 0.0102 0.0000 0.0000 0.0137 -0.0138 ( 48.82%) 0.6987* C 4 s( 34.64%)p 1.89( 65.29%)d 0.00( 0.07%) 0.0000 0.5885 -0.0056 -0.0027 0.7603 0.0013 0.2730 0.0201 0.0000 0.0000 0.0107 0.0000 0.0000 0.0173 -0.0161 20. (1.97739) BD ( 1) C 3- C 8 ( 50.97%) 0.7139* C 3 s( 34.88%)p 1.87( 65.07%)d 0.00( 0.05%) 0.0000 0.5905 -0.0079 -0.0012 0.6158 0.0143 -0.5209 0.0050 0.0000 0.0000 -0.0174 0.0000 0.0000 0.0026 -0.0138 ( 49.03%) 0.7002* C 8 s( 35.03%)p 1.85( 64.90%)d 0.00( 0.07%) 0.0000 0.5919 -0.0056 -0.0025 -0.5797 0.0069 0.5590 0.0191 0.0000 0.0000 -0.0203 0.0000 0.0000 0.0028 -0.0159 21. (1.63848) BD ( 2) C 3- C 8 ( 53.05%) 0.7283* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0015 0.0000 0.0084 -0.0106 0.0000 0.0000 ( 46.95%) 0.6852* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0047 0.0000 -0.0201 0.0045 0.0000 0.0000 22. (1.98132) BD ( 1) C 4- C 5 ( 50.19%) 0.7084* C 4 s( 35.86%)p 1.79( 64.08%)d 0.00( 0.06%) 0.0000 0.5987 -0.0117 -0.0001 -0.1839 -0.0361 -0.7782 -0.0074 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0190 -0.0153 ( 49.81%) 0.7058* C 5 s( 35.40%)p 1.82( 64.53%)d 0.00( 0.07%) 0.0000 0.5949 -0.0086 -0.0006 0.1446 -0.0286 0.7893 0.0229 0.0000 0.0000 0.0099 0.0000 0.0000 -0.0177 -0.0158 23. (1.65508) BD ( 2) C 4- C 5 ( 48.28%) 0.6948* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0076 0.0000 0.0069 -0.0209 0.0000 0.0000 ( 51.72%) 0.7192* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0147 0.0000 0.0151 0.0147 0.0000 0.0000 24. (1.98180) BD ( 1) C 4- H 13 ( 63.05%) 0.7940* C 4 s( 29.44%)p 2.39( 70.49%)d 0.00( 0.07%) 0.0000 0.5424 0.0135 0.0023 -0.6219 0.0073 0.5639 -0.0134 0.0000 0.0000 -0.0220 0.0000 0.0000 0.0015 -0.0153 ( 36.95%) 0.6079* H 13 s(100.00%) 1.0000 0.0042 25. (1.98209) BD ( 1) C 5- C 6 ( 49.99%) 0.7071* C 5 s( 35.08%)p 1.85( 64.85%)d 0.00( 0.06%) 0.0000 0.5922 -0.0084 -0.0006 0.5844 -0.0092 -0.5528 -0.0361 0.0000 0.0000 -0.0197 0.0000 0.0000 0.0041 -0.0155 ( 50.01%) 0.7072* C 6 s( 35.26%)p 1.83( 64.68%)d 0.00( 0.07%) 0.0000 0.5937 -0.0080 -0.0007 -0.6135 -0.0342 0.5187 -0.0135 0.0000 0.0000 -0.0202 0.0000 0.0000 0.0005 -0.0157 26. (1.98333) BD ( 1) C 5- H 12 ( 62.63%) 0.7914* C 5 s( 29.45%)p 2.39( 70.48%)d 0.00( 0.07%) 0.0000 0.5425 0.0137 0.0010 -0.7973 0.0146 -0.2623 0.0047 0.0000 0.0000 0.0132 0.0000 0.0000 0.0179 -0.0154 ( 37.37%) 0.6113* H 12 s(100.00%) 1.0000 0.0017 27. (1.98213) BD ( 1) C 6- C 7 ( 49.97%) 0.7069* C 6 s( 35.32%)p 1.83( 64.61%)d 0.00( 0.07%) 0.0000 0.5943 -0.0083 -0.0007 0.7692 0.0262 0.2305 -0.0258 0.0000 0.0000 0.0134 0.0000 0.0000 0.0152 -0.0157 ( 50.03%) 0.7074* C 7 s( 35.22%)p 1.84( 64.71%)d 0.00( 0.06%) 0.0000 0.5934 -0.0082 -0.0009 -0.7561 -0.0060 -0.2721 -0.0368 0.0000 0.0000 0.0103 0.0000 0.0000 0.0172 -0.0155 28. (1.64299) BD ( 2) C 6- C 7 ( 48.72%) 0.6980* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0139 0.0000 0.0140 0.0166 0.0000 0.0000 ( 51.28%) 0.7161* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0147 0.0000 -0.0199 0.0063 0.0000 0.0000 29. (1.98360) BD ( 1) C 6- H 11 ( 62.61%) 0.7913* C 6 s( 29.35%)p 2.40( 70.57%)d 0.00( 0.07%) 0.0000 0.5416 0.0131 0.0012 -0.1716 0.0031 -0.8222 0.0151 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0207 -0.0155 ( 37.39%) 0.6115* H 11 s(100.00%) 1.0000 0.0016 30. (1.98096) BD ( 1) C 7- C 8 ( 49.66%) 0.7047* C 7 s( 35.25%)p 1.83( 64.68%)d 0.00( 0.07%) 0.0000 0.5937 -0.0095 -0.0004 0.1838 0.0361 0.7820 0.0101 0.0000 0.0000 0.0062 0.0000 0.0000 -0.0193 -0.0159 ( 50.34%) 0.7095* C 8 s( 35.71%)p 1.80( 64.23%)d 0.00( 0.06%) 0.0000 0.5975 -0.0106 0.0005 -0.1488 0.0282 -0.7867 -0.0214 0.0000 0.0000 0.0100 0.0000 0.0000 -0.0168 -0.0154 31. (1.98331) BD ( 1) C 7- H 10 ( 62.65%) 0.7915* C 7 s( 29.46%)p 2.39( 70.47%)d 0.00( 0.07%) 0.0000 0.5426 0.0140 0.0011 0.6264 -0.0120 -0.5586 0.0101 0.0000 0.0000 -0.0221 0.0000 0.0000 0.0027 -0.0154 ( 37.35%) 0.6111* H 10 s(100.00%) 1.0000 0.0016 32. (1.98207) BD ( 1) C 8- H 9 ( 62.56%) 0.7909* C 8 s( 29.18%)p 2.42( 70.75%)d 0.00( 0.07%) 0.0000 0.5400 0.0128 0.0016 0.8002 -0.0096 0.2587 -0.0134 0.0000 0.0000 0.0130 0.0000 0.0000 0.0184 -0.0156 ( 37.44%) 0.6119* H 9 s(100.00%) 1.0000 0.0014 ---------------- non-Lewis ---------------------------------------------------- 33. (0.04890) BD*( 1) C 1- C 2 ( 49.05%) 0.7004* C 1 s( 27.07%)p 2.69( 72.86%)d 0.00( 0.07%) 0.0000 -0.5203 0.0050 0.0025 0.8008 0.0095 0.2951 -0.0081 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0169 0.0120 ( 50.95%) -0.7138* C 2 s( 34.58%)p 1.89( 65.36%)d 0.00( 0.05%) 0.0000 -0.5879 -0.0155 0.0000 -0.7543 0.0166 -0.2902 -0.0147 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0178 0.0090 34. (0.00450) BD*( 1) C 1- H 15 ( 37.05%) 0.6087* C 1 s( 24.89%)p 3.02( 75.04%)d 0.00( 0.08%) 0.0000 -0.4989 0.0015 -0.0006 -0.0044 -0.0132 -0.8661 0.0068 0.0000 0.0000 0.0029 0.0000 0.0000 0.0231 0.0147 ( 62.95%) -0.7934* H 15 s(100.00%) -1.0000 -0.0013 35. (0.00582) BD*( 1) C 1- H 16 ( 37.24%) 0.6102* C 1 s( 24.00%)p 3.16( 75.91%)d 0.00( 0.08%) 0.0000 -0.4899 -0.0019 -0.0008 -0.4227 -0.0112 0.2841 -0.0139 -0.7067 -0.0001 0.0083 -0.0166 0.0165 -0.0023 -0.0143 ( 62.76%) -0.7922* H 16 s(100.00%) -1.0000 -0.0006 36. (0.00582) BD*( 1) C 1- H 17 ( 37.24%) 0.6102* C 1 s( 24.00%)p 3.16( 75.91%)d 0.00( 0.08%) 0.0000 -0.4899 -0.0019 -0.0008 -0.4227 -0.0112 0.2841 -0.0139 0.7067 0.0001 0.0083 0.0166 -0.0165 -0.0023 -0.0143 ( 62.76%) -0.7922* H 17 s(100.00%) -1.0000 -0.0006 37. (0.06454) BD*( 1) C 2- C 3 ( 52.31%) 0.7233* C 2 s( 34.88%)p 1.87( 65.06%)d 0.00( 0.06%) 0.0000 0.5904 0.0139 -0.0024 -0.1560 -0.0021 -0.7913 0.0105 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0216 -0.0097 ( 47.69%) -0.6905* C 3 s( 30.83%)p 2.24( 69.12%)d 0.00( 0.05%) 0.0000 0.5552 0.0062 0.0018 0.1582 -0.0056 0.8160 -0.0132 0.0000 0.0000 0.0068 0.0000 0.0000 -0.0176 -0.0128 38. (0.01013) BD*( 1) C 2- O 14 ( 66.19%) 0.8135* C 2 s( 30.40%)p 2.28( 69.43%)d 0.01( 0.17%) 0.0000 0.5495 -0.0451 0.0052 -0.6350 -0.0474 0.5349 0.0513 0.0000 0.0000 -0.0367 0.0000 0.0000 0.0074 -0.0165 ( 33.81%) -0.5815* O 14 s( 42.51%)p 1.35( 57.20%)d 0.01( 0.29%) 0.0000 0.6519 -0.0117 -0.0005 0.5731 -0.0097 -0.4933 0.0055 0.0000 0.0000 -0.0478 0.0000 0.0000 0.0067 -0.0245 39. (0.13946) BD*( 2) C 2- O 14 ( 67.85%) 0.8237* C 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0290 0.0000 -0.0383 0.0298 0.0000 0.0000 ( 32.15%) -0.5670* O 14 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0117 0.0000 0.0386 -0.0332 0.0000 0.0000 40. (0.02058) BD*( 1) C 3- C 4 ( 48.82%) 0.6987* C 3 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.05%) 0.0000 -0.5852 0.0045 0.0008 0.7714 0.0098 0.2485 -0.0086 0.0000 0.0000 -0.0102 0.0000 0.0000 -0.0137 0.0138 ( 51.18%) -0.7154* C 4 s( 34.64%)p 1.89( 65.29%)d 0.00( 0.07%) 0.0000 -0.5885 0.0056 0.0027 -0.7603 -0.0013 -0.2730 -0.0201 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0173 0.0161 41. (0.02132) BD*( 1) C 3- C 8 ( 49.03%) 0.7002* C 3 s( 34.88%)p 1.87( 65.07%)d 0.00( 0.05%) 0.0000 -0.5905 0.0079 0.0012 -0.6158 -0.0143 0.5209 -0.0050 0.0000 0.0000 0.0174 0.0000 0.0000 -0.0026 0.0138 ( 50.97%) -0.7139* C 8 s( 35.03%)p 1.85( 64.90%)d 0.00( 0.07%) 0.0000 -0.5919 0.0056 0.0025 0.5797 -0.0069 -0.5590 -0.0191 0.0000 0.0000 0.0203 0.0000 0.0000 -0.0028 0.0159 42. (0.37215) BD*( 2) C 3- C 8 ( 46.95%) 0.6852* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0015 0.0000 -0.0084 0.0106 0.0000 0.0000 ( 53.05%) -0.7283* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0047 0.0000 0.0201 -0.0045 0.0000 0.0000 43. (0.01335) BD*( 1) C 4- C 5 ( 49.81%) 0.7058* C 4 s( 35.86%)p 1.79( 64.08%)d 0.00( 0.06%) 0.0000 0.5987 -0.0117 -0.0001 -0.1839 -0.0361 -0.7782 -0.0074 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0190 -0.0153 ( 50.19%) -0.7084* C 5 s( 35.40%)p 1.82( 64.53%)d 0.00( 0.07%) 0.0000 0.5949 -0.0086 -0.0006 0.1446 -0.0286 0.7893 0.0229 0.0000 0.0000 0.0099 0.0000 0.0000 -0.0177 -0.0158 44. (0.28813) BD*( 2) C 4- C 5 ( 51.72%) 0.7192* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0076 0.0000 0.0069 -0.0209 0.0000 0.0000 ( 48.28%) -0.6948* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0147 0.0000 0.0151 0.0147 0.0000 0.0000 45. (0.01569) BD*( 1) C 4- H 13 ( 36.95%) 0.6079* C 4 s( 29.44%)p 2.39( 70.49%)d 0.00( 0.07%) 0.0000 -0.5424 -0.0135 -0.0023 0.6219 -0.0073 -0.5639 0.0134 0.0000 0.0000 0.0220 0.0000 0.0000 -0.0015 0.0153 ( 63.05%) -0.7940* H 13 s(100.00%) -1.0000 -0.0042 46. (0.01487) BD*( 1) C 5- C 6 ( 50.01%) 0.7072* C 5 s( 35.08%)p 1.85( 64.85%)d 0.00( 0.06%) 0.0000 -0.5922 0.0084 0.0006 -0.5844 0.0092 0.5528 0.0361 0.0000 0.0000 0.0197 0.0000 0.0000 -0.0041 0.0155 ( 49.99%) -0.7071* C 6 s( 35.26%)p 1.83( 64.68%)d 0.00( 0.07%) 0.0000 -0.5937 0.0080 0.0007 0.6135 0.0342 -0.5187 0.0135 0.0000 0.0000 0.0202 0.0000 0.0000 -0.0005 0.0157 47. (0.01219) BD*( 1) C 5- H 12 ( 37.37%) 0.6113* C 5 s( 29.45%)p 2.39( 70.48%)d 0.00( 0.07%) 0.0000 -0.5425 -0.0137 -0.0010 0.7973 -0.0146 0.2623 -0.0047 0.0000 0.0000 -0.0132 0.0000 0.0000 -0.0179 0.0154 ( 62.63%) -0.7914* H 12 s(100.00%) -1.0000 -0.0017 48. (0.01444) BD*( 1) C 6- C 7 ( 50.03%) 0.7074* C 6 s( 35.32%)p 1.83( 64.61%)d 0.00( 0.07%) 0.0000 0.5943 -0.0083 -0.0007 0.7692 0.0262 0.2305 -0.0258 0.0000 0.0000 0.0134 0.0000 0.0000 0.0152 -0.0157 ( 49.97%) -0.7069* C 7 s( 35.22%)p 1.84( 64.71%)d 0.00( 0.06%) 0.0000 0.5934 -0.0082 -0.0009 -0.7561 -0.0060 -0.2721 -0.0368 0.0000 0.0000 0.0103 0.0000 0.0000 0.0172 -0.0155 49. (0.31598) BD*( 2) C 6- C 7 ( 51.28%) 0.7161* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0139 0.0000 0.0140 0.0166 0.0000 0.0000 ( 48.72%) -0.6980* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0147 0.0000 -0.0199 0.0063 0.0000 0.0000 50. (0.01166) BD*( 1) C 6- H 11 ( 37.39%) 0.6115* C 6 s( 29.35%)p 2.40( 70.57%)d 0.00( 0.07%) 0.0000 -0.5416 -0.0131 -0.0012 0.1716 -0.0031 0.8222 -0.0151 0.0000 0.0000 -0.0090 0.0000 0.0000 0.0207 0.0155 ( 62.61%) -0.7913* H 11 s(100.00%) -1.0000 -0.0016 51. (0.01377) BD*( 1) C 7- C 8 ( 50.34%) 0.7095* C 7 s( 35.25%)p 1.83( 64.68%)d 0.00( 0.07%) 0.0000 0.5937 -0.0095 -0.0004 0.1838 0.0361 0.7820 0.0101 0.0000 0.0000 0.0062 0.0000 0.0000 -0.0193 -0.0159 ( 49.66%) -0.7047* C 8 s( 35.71%)p 1.80( 64.23%)d 0.00( 0.06%) 0.0000 0.5975 -0.0106 0.0005 -0.1488 0.0282 -0.7867 -0.0214 0.0000 0.0000 0.0100 0.0000 0.0000 -0.0168 -0.0154 52. (0.01184) BD*( 1) C 7- H 10 ( 37.35%) 0.6111* C 7 s( 29.46%)p 2.39( 70.47%)d 0.00( 0.07%) 0.0000 -0.5426 -0.0140 -0.0011 -0.6264 0.0120 0.5586 -0.0101 0.0000 0.0000 0.0221 0.0000 0.0000 -0.0027 0.0154 ( 62.65%) -0.7915* H 10 s(100.00%) -1.0000 -0.0016 53. (0.01234) BD*( 1) C 8- H 9 ( 37.44%) 0.6119* C 8 s( 29.18%)p 2.42( 70.75%)d 0.00( 0.07%) 0.0000 -0.5400 -0.0128 -0.0016 -0.8002 0.0096 -0.2587 0.0134 0.0000 0.0000 -0.0130 0.0000 0.0000 -0.0184 0.0156 ( 62.56%) -0.7909* H 9 s(100.00%) -1.0000 -0.0014 54. (0.00179) RY ( 1) C 1 s( 0.09%)p99.99( 95.04%)d55.68( 4.87%) 0.0000 0.0081 -0.0100 0.0266 -0.0011 0.3864 -0.0229 -0.8948 0.0000 0.0000 0.1107 0.0000 0.0000 -0.1870 -0.0388 55. (0.00073) RY ( 2) C 1 s( 33.45%)p 1.66( 55.50%)d 0.33( 11.05%) 0.0000 -0.0122 0.5782 -0.0066 -0.0110 0.6619 -0.0016 0.3418 0.0000 0.0000 0.3126 0.0000 0.0000 -0.1119 -0.0149 56. (0.00028) RY ( 3) C 1 s( 0.00%)p 1.00( 40.49%)d 1.47( 59.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.6361 0.0000 0.7710 0.0258 0.0000 0.0000 57. (0.00012) RY ( 4) C 1 s( 19.54%)p 1.99( 38.83%)d 2.13( 41.63%) 0.0000 0.0112 0.4167 -0.1471 0.0197 -0.6012 0.0010 -0.1627 0.0000 0.0000 0.6296 0.0000 0.0000 -0.1390 0.0259 58. (0.00002) RY ( 5) C 1 s( 0.00%)p 1.00( 22.66%)d 3.41( 77.34%) 59. (0.00002) RY ( 6) C 1 s( 13.02%)p 0.27( 3.46%)d 6.42( 83.52%) 60. (0.00001) RY ( 7) C 1 s( 66.50%)p 0.02( 1.23%)d 0.49( 32.28%) 61. (0.00000) RY ( 8) C 1 s( 57.71%)p 0.09( 5.44%)d 0.64( 36.85%) 62. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 36.96%)d 1.71( 63.04%) 63. (0.00000) RY (10) C 1 s( 9.73%)p 0.07( 0.66%)d 9.21( 89.60%) 64. (0.01632) RY ( 1) C 2 s( 13.29%)p 6.51( 86.48%)d 0.02( 0.23%) 0.0000 0.0537 0.3579 0.0441 -0.0384 0.7497 0.0444 -0.5471 0.0000 0.0000 -0.0463 0.0000 0.0000 -0.0048 -0.0115 65. (0.00508) RY ( 2) C 2 s( 0.24%)p99.99( 55.52%)d99.99( 44.23%) 0.0000 0.0099 -0.0202 0.0439 0.0060 -0.4422 0.0156 -0.5995 0.0000 0.0000 -0.1069 0.0000 0.0000 -0.6560 0.0229 66. (0.00213) RY ( 3) C 2 s( 0.00%)p 1.00( 45.59%)d 1.19( 54.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0553 0.6730 0.0000 0.5775 -0.4589 0.0000 0.0000 67. (0.00181) RY ( 4) C 2 s( 5.80%)p 7.26( 42.11%)d 8.98( 52.09%) 0.0000 0.0064 0.2389 0.0297 -0.0269 -0.4445 -0.0081 -0.4720 0.0000 0.0000 0.2060 0.0000 0.0000 0.6917 0.0021 68. (0.00077) RY ( 5) C 2 s( 37.78%)p 0.17( 6.46%)d 1.48( 55.76%) 0.0000 -0.0013 0.6100 -0.0758 -0.0348 -0.0768 0.0340 0.2373 0.0000 0.0000 0.6840 0.0000 0.0000 -0.2996 0.0086 69. (0.00067) RY ( 6) C 2 s( 0.00%)p 1.00( 21.11%)d 3.74( 78.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 0.4594 0.0000 0.1596 0.8737 0.0000 0.0000 70. (0.00022) RY ( 7) C 2 s( 66.93%)p 0.04( 2.87%)d 0.45( 30.20%) 0.0000 0.0071 -0.4592 0.6771 -0.0011 0.1296 0.0004 -0.1092 0.0000 0.0000 0.5303 0.0000 0.0000 -0.0193 -0.1430 71. (0.00008) RY ( 8) C 2 s( 71.84%)p 0.09( 6.62%)d 0.30( 21.54%) 72. (0.00003) RY ( 9) C 2 s( 0.00%)p 1.00( 33.53%)d 1.98( 66.47%) 73. (0.00000) RY (10) C 2 s( 4.24%)p 0.02( 0.09%)d22.55( 95.66%) 74. (0.00499) RY ( 1) C 3 s( 3.88%)p23.96( 92.94%)d 0.82( 3.18%) 0.0000 0.0003 0.1969 -0.0044 0.0119 -0.5923 0.0077 0.7605 0.0000 0.0000 -0.1527 0.0000 0.0000 0.0913 0.0137 75. (0.00486) RY ( 2) C 3 s( 0.09%)p99.99( 94.30%)d60.95( 5.61%) 0.0000 0.0001 -0.0214 0.0215 -0.0065 0.7794 0.0214 0.5788 0.0000 0.0000 -0.0264 0.0000 0.0000 0.2352 0.0102 76. (0.00071) RY ( 3) C 3 s( 79.60%)p 0.02( 1.49%)d 0.24( 18.91%) 0.0000 0.0044 0.8915 -0.0354 0.0068 0.0855 -0.0137 -0.0858 0.0000 0.0000 0.4298 0.0000 0.0000 0.0605 0.0277 77. (0.00069) RY ( 4) C 3 s( 0.00%)p 1.00( 2.50%)d39.03( 97.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 -0.1576 0.0000 0.9331 -0.3230 0.0000 0.0000 78. (0.00049) RY ( 5) C 3 s( 0.00%)p 1.00( 93.03%)d 0.07( 6.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.9645 0.0000 0.2157 0.1523 0.0000 0.0000 79. (0.00022) RY ( 6) C 3 s( 0.00%)p 1.00( 4.49%)d21.26( 95.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 -0.2118 0.0000 0.2876 0.9340 0.0000 0.0000 80. (0.00013) RY ( 7) C 3 s( 16.90%)p 0.21( 3.54%)d 4.71( 79.56%) 0.0000 0.0024 0.3806 -0.1551 -0.0215 0.1667 -0.0011 -0.0846 0.0000 0.0000 -0.8011 0.0000 0.0000 -0.3882 0.0567 81. (0.00006) RY ( 8) C 3 s( 91.25%)p 0.01( 0.80%)d 0.09( 7.95%) 82. (0.00002) RY ( 9) C 3 s( 5.74%)p 1.23( 7.04%)d15.19( 87.22%) 83. (0.00000) RY (10) C 3 s( 2.59%)p 0.00( 0.01%)d37.60( 97.40%) 84. (0.00544) RY ( 1) C 4 s( 0.01%)p99.99( 95.53%)d99.99( 4.46%) 0.0000 0.0066 0.0048 0.0061 0.0244 0.4398 -0.0148 -0.8724 0.0000 0.0000 -0.2080 0.0000 0.0000 0.0304 -0.0209 85. (0.00316) RY ( 2) C 4 s( 0.32%)p99.99( 97.05%)d 8.16( 2.63%) 0.0000 -0.0138 0.0504 -0.0222 0.0106 -0.8666 0.0295 -0.4674 0.0000 0.0000 0.1384 0.0000 0.0000 0.0834 0.0125 86. (0.00066) RY ( 3) C 4 s( 0.00%)p 1.00( 20.84%)d 3.80( 79.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.4563 0.0000 0.6296 0.6287 0.0000 0.0000 87. (0.00035) RY ( 4) C 4 s( 0.00%)p 1.00( 68.65%)d 0.46( 31.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.8285 0.0000 -0.0429 -0.5582 0.0000 0.0000 88. (0.00021) RY ( 5) C 4 s( 87.72%)p 0.01( 0.71%)d 0.13( 11.57%) 0.0000 0.0069 0.8982 -0.2654 0.0020 0.0677 -0.0222 0.0445 0.0000 0.0000 0.0069 0.0000 0.0000 0.3209 0.1127 89. (0.00011) RY ( 6) C 4 s( 11.70%)p 0.05( 0.58%)d 7.50( 87.72%) 0.0000 -0.0004 0.2818 -0.1939 0.0199 -0.0580 0.0158 -0.0419 0.0000 0.0000 -0.0824 0.0000 0.0000 -0.9329 0.0128 90. (0.00004) RY ( 7) C 4 s( 83.49%)p 0.01( 1.15%)d 0.18( 15.37%) 91. (0.00002) RY ( 8) C 4 s( 13.60%)p 0.38( 5.12%)d 5.98( 81.28%) 92. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 10.56%)d 8.47( 89.44%) 93. (0.00000) RY (10) C 4 s( 3.22%)p 0.00( 0.01%)d30.03( 96.77%) 94. (0.00467) RY ( 1) C 5 s( 0.07%)p99.99( 92.50%)d99.99( 7.42%) 0.0000 -0.0136 0.0208 -0.0098 -0.0320 -0.9126 -0.0103 -0.3018 0.0000 0.0000 -0.1627 0.0000 0.0000 -0.2172 0.0250 95. (0.00237) RY ( 2) C 5 s( 0.22%)p99.99( 98.75%)d 4.81( 1.04%) 0.0000 -0.0002 0.0463 0.0039 -0.0121 0.3123 0.0392 -0.9425 0.0000 0.0000 0.0823 0.0000 0.0000 -0.0598 0.0022 96. (0.00056) RY ( 3) C 5 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 -0.0620 0.0000 -0.3250 0.9436 0.0000 0.0000 97. (0.00035) RY ( 4) C 5 s( 0.00%)p 1.00( 88.40%)d 0.13( 11.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 0.9402 0.0000 0.2983 0.1646 0.0000 0.0000 98. (0.00016) RY ( 5) C 5 s( 98.41%)p 0.00( 0.27%)d 0.01( 1.32%) 0.0000 0.0039 0.9636 -0.2359 0.0192 -0.0169 0.0032 0.0449 0.0000 0.0000 0.0852 0.0000 0.0000 0.0513 0.0574 99. (0.00013) RY ( 6) C 5 s( 0.89%)p 1.17( 1.04%)d99.99( 98.07%) 0.0000 0.0010 0.0627 0.0705 -0.0085 0.0406 0.0289 -0.0887 0.0000 0.0000 -0.8122 0.0000 0.0000 0.5662 0.0193 100. (0.00005) RY ( 7) C 5 s( 98.03%)p 0.00( 0.09%)d 0.02( 1.88%) 101. (0.00000) RY ( 8) C 5 s( 0.53%)p11.66( 6.21%)d99.99( 93.26%) 102. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 11.26%)d 7.88( 88.74%) 103. (0.00000) RY (10) C 5 s( 1.91%)p 0.67( 1.28%)d50.74( 96.81%) 104. (0.00464) RY ( 1) C 6 s( 0.21%)p99.99( 92.20%)d35.32( 7.58%) 0.0000 -0.0135 0.0416 -0.0154 -0.0063 -0.2031 -0.0330 -0.9379 0.0000 0.0000 -0.1091 0.0000 0.0000 0.2514 0.0271 105. (0.00220) RY ( 2) C 6 s( 0.00%)p 1.00( 98.93%)d 0.01( 1.07%) 0.0000 -0.0002 -0.0002 0.0003 -0.0399 0.9714 0.0079 -0.2095 0.0000 0.0000 -0.0963 0.0000 0.0000 -0.0384 0.0002 106. (0.00063) RY ( 3) C 6 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0699 0.0000 0.9809 -0.1815 0.0000 0.0000 107. (0.00036) RY ( 4) C 6 s( 0.00%)p 1.00( 88.75%)d 0.13( 11.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 0.9420 0.0000 -0.0050 0.3354 0.0000 0.0000 108. (0.00012) RY ( 5) C 6 s( 21.83%)p 0.04( 0.91%)d 3.54( 77.26%) 0.0000 0.0026 0.4392 -0.1592 0.0279 -0.0852 0.0029 0.0323 0.0000 0.0000 -0.7918 0.0000 0.0000 -0.3786 0.0480 109. (0.00012) RY ( 6) C 6 s( 76.60%)p 0.00( 0.36%)d 0.30( 23.04%) 0.0000 0.0050 0.8197 -0.3065 -0.0106 0.0536 0.0182 0.0179 0.0000 0.0000 0.4485 0.0000 0.0000 0.1428 0.0943 110. (0.00004) RY ( 7) C 6 s( 98.52%)p 0.00( 0.02%)d 0.01( 1.46%) 111. (0.00000) RY ( 8) C 6 s( 0.04%)p99.99( 6.99%)d99.99( 92.97%) 112. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 10.80%)d 8.26( 89.20%) 113. (0.00000) RY (10) C 6 s( 2.88%)p 0.25( 0.72%)d33.53( 96.40%) 114. (0.00487) RY ( 1) C 7 s( 0.12%)p99.99( 92.87%)d57.74( 7.01%) 0.0000 -0.0136 0.0299 -0.0117 0.0241 0.7418 -0.0236 -0.6143 0.0000 0.0000 0.2628 0.0000 0.0000 -0.0244 0.0219 115. (0.00246) RY ( 2) C 7 s( 0.35%)p99.99( 98.63%)d 2.88( 1.02%) 0.0000 -0.0003 0.0594 -0.0022 0.0277 -0.6380 0.0313 -0.7600 0.0000 0.0000 0.0081 0.0000 0.0000 -0.1006 0.0035 116. (0.00056) RY ( 3) C 7 s( 0.00%)p 1.00( 0.92%)d99.99( 99.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.0954 0.0000 0.6714 0.7348 0.0000 0.0000 117. (0.00040) RY ( 4) C 7 s( 0.00%)p 1.00( 88.89%)d 0.13( 11.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.9428 0.0000 -0.2979 0.1497 0.0000 0.0000 118. (0.00019) RY ( 5) C 7 s( 90.93%)p 0.00( 0.17%)d 0.10( 8.90%) 0.0000 0.0045 0.9371 -0.1763 -0.0092 0.0000 0.0180 0.0357 0.0000 0.0000 -0.0060 0.0000 0.0000 0.2927 0.0576 119. (0.00011) RY ( 6) C 7 s( 8.09%)p 0.16( 1.31%)d11.20( 90.60%) 0.0000 0.0020 0.2751 -0.0721 -0.0233 0.0667 -0.0186 0.0883 0.0000 0.0000 -0.1070 0.0000 0.0000 -0.9449 0.0414 120. (0.00004) RY ( 7) C 7 s( 97.91%)p 0.00( 0.04%)d 0.02( 2.04%) 121. (0.00000) RY ( 8) C 7 s( 0.32%)p21.40( 6.75%)d99.99( 92.94%) 122. (0.00000) RY ( 9) C 7 s( 2.34%)p 0.16( 0.37%)d41.50( 97.28%) 123. (0.00000) RY (10) C 7 s( 0.00%)p 1.00( 10.24%)d 8.77( 89.76%) 124. (0.00436) RY ( 1) C 8 s( 0.04%)p99.99( 92.84%)d99.99( 7.12%) 0.0000 0.0116 -0.0108 0.0120 -0.0256 -0.9360 -0.0154 -0.2269 0.0000 0.0000 0.1662 0.0000 0.0000 0.2072 -0.0258 125. (0.00202) RY ( 2) C 8 s( 0.22%)p99.99( 97.56%)d10.05( 2.22%) 0.0000 -0.0117 0.0417 -0.0182 -0.0139 0.2316 0.0239 -0.9598 0.0000 0.0000 -0.1157 0.0000 0.0000 0.0933 0.0105 126. (0.00069) RY ( 3) C 8 s( 0.00%)p 1.00( 12.36%)d 7.09( 87.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0091 0.3514 0.0000 -0.3388 0.8727 0.0000 0.0000 127. (0.00042) RY ( 4) C 8 s( 0.00%)p 1.00( 79.90%)d 0.25( 20.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.8939 0.0000 -0.1559 -0.4204 0.0000 0.0000 128. (0.00014) RY ( 5) C 8 s( 90.32%)p 0.01( 0.90%)d 0.10( 8.78%) 0.0000 0.0061 0.9127 -0.2649 -0.0088 -0.0552 -0.0175 0.0745 0.0000 0.0000 -0.2633 0.0000 0.0000 0.1130 0.0759 129. (0.00010) RY ( 6) C 8 s( 11.21%)p 0.15( 1.68%)d 7.77( 87.12%) 130. (0.00004) RY ( 7) C 8 s( 66.29%)p 0.04( 2.50%)d 0.47( 31.21%) 131. (0.00002) RY ( 8) C 8 s( 31.07%)p 0.14( 4.34%)d 2.08( 64.58%) 132. (0.00001) RY ( 9) C 8 s( 0.00%)p 1.00( 7.79%)d11.84( 92.21%) 133. (0.00000) RY (10) C 8 s( 0.93%)p 0.33( 0.31%)d99.99( 98.76%) 134. (0.00088) RY ( 1) H 9 s(100.00%) -0.0014 1.0000 135. (0.00075) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 136. (0.00073) RY ( 1) H 11 s(100.00%) -0.0016 1.0000 137. (0.00076) RY ( 1) H 12 s(100.00%) -0.0017 1.0000 138. (0.00205) RY ( 1) H 13 s(100.00%) -0.0042 1.0000 139. (0.00246) RY ( 1) O 14 s( 0.05%)p99.99( 98.72%)d27.28( 1.23%) 0.0000 -0.0007 0.0205 -0.0055 0.0034 -0.6549 0.0065 -0.7471 0.0000 0.0000 0.0170 0.0000 0.0000 0.1093 0.0110 140. (0.00036) RY ( 2) O 14 s( 0.00%)p 1.00( 95.23%)d 0.05( 4.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 0.9756 0.0000 -0.0524 0.2120 0.0000 0.0000 141. (0.00016) RY ( 3) O 14 s( 49.99%)p 0.68( 34.24%)d 0.32( 15.77%) 0.0000 0.0138 0.6944 -0.1325 0.0246 0.4596 -0.0238 -0.3606 0.0000 0.0000 0.3486 0.0000 0.0000 0.0810 0.1719 142. (0.00005) RY ( 4) O 14 s( 84.39%)p 0.00( 0.27%)d 0.18( 15.34%) 143. (0.00004) RY ( 5) O 14 s( 39.50%)p 0.78( 30.88%)d 0.75( 29.63%) 144. (0.00002) RY ( 6) O 14 s( 8.50%)p 2.99( 25.37%)d 7.78( 66.13%) 145. (0.00001) RY ( 7) O 14 s( 0.00%)p 1.00( 1.31%)d75.09( 98.69%) 146. (0.00000) RY ( 8) O 14 s( 0.00%)p 1.00( 3.71%)d25.93( 96.29%) 147. (0.00000) RY ( 9) O 14 s( 5.55%)p 0.03( 0.15%)d16.98( 94.30%) 148. (0.00000) RY (10) O 14 s( 12.05%)p 0.90( 10.84%)d 6.40( 77.11%) 149. (0.00158) RY ( 1) H 15 s(100.00%) -0.0013 1.0000 150. (0.00067) RY ( 1) H 16 s(100.00%) -0.0006 1.0000 151. (0.00067) RY ( 1) H 17 s(100.00%) -0.0006 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 10. LP ( 1) O 14 -- -- 90.0 137.6 -- -- -- -- 11. LP ( 2) O 14 -- -- 90.0 229.0 -- -- -- -- 12. BD ( 1) C 1- C 2 90.0 199.3 -- -- -- 90.0 21.0 1.7 16. BD ( 1) C 2- C 3 90.0 260.3 90.0 259.1 1.2 -- -- -- 18. BD ( 2) C 2- O 14 90.0 139.7 1.9 141.8 88.1 0.6 319.3 89.4 19. BD ( 1) C 3- C 4 90.0 198.7 90.0 197.4 1.3 -- -- -- 20. BD ( 1) C 3- C 8 90.0 317.8 90.0 319.8 2.0 90.0 136.6 1.2 21. BD ( 2) C 3- C 8 90.0 317.8 0.5 313.2 89.5 179.3 157.9 89.3 22. BD ( 1) C 4- C 5 90.0 258.1 90.0 256.5 1.6 90.0 79.8 1.6 23. BD ( 2) C 4- C 5 90.0 258.1 179.2 279.2 89.3 179.3 52.1 89.4 25. BD ( 1) C 5- C 6 90.0 318.2 90.0 316.5 1.8 90.0 140.0 1.7 27. BD ( 1) C 6- C 7 90.0 18.2 90.0 16.5 1.7 90.0 199.9 1.7 28. BD ( 2) C 6- C 7 90.0 18.2 179.3 41.4 89.3 0.7 170.3 89.4 30. BD ( 1) C 7- C 8 90.0 78.1 90.0 76.5 1.6 90.0 259.5 1.4 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 10. LP ( 1) O 14 33. BD*( 1) C 1- C 2 1.07 0.95 0.028 10. LP ( 1) O 14 37. BD*( 1) C 2- C 3 1.55 0.99 0.035 10. LP ( 1) O 14 64. RY ( 1) C 2 11.23 1.36 0.110 10. LP ( 1) O 14 142. RY ( 4) O 14 0.64 3.66 0.043 11. LP ( 2) O 14 33. BD*( 1) C 1- C 2 19.41 0.65 0.101 11. LP ( 2) O 14 37. BD*( 1) C 2- C 3 19.13 0.70 0.103 11. LP ( 2) O 14 65. RY ( 2) C 2 1.99 1.82 0.054 11. LP ( 2) O 14 67. RY ( 4) C 2 1.98 2.06 0.057 12. BD ( 1) C 1- C 2 40. BD*( 1) C 3- C 4 1.95 1.13 0.042 12. BD ( 1) C 1- C 2 74. RY ( 1) C 3 1.20 1.82 0.042 12. BD ( 1) C 1- C 2 75. RY ( 2) C 3 0.74 1.82 0.033 12. BD ( 1) C 1- C 2 139. RY ( 1) O 14 0.95 1.72 0.036 13. BD ( 1) C 1- H 15 37. BD*( 1) C 2- C 3 3.57 0.91 0.051 13. BD ( 1) C 1- H 15 38. BD*( 1) C 2- O 14 1.11 1.06 0.031 14. BD ( 1) C 1- H 16 38. BD*( 1) C 2- O 14 1.47 1.06 0.035 14. BD ( 1) C 1- H 16 39. BD*( 2) C 2- O 14 5.17 0.49 0.045 15. BD ( 1) C 1- H 17 38. BD*( 1) C 2- O 14 1.47 1.06 0.035 15. BD ( 1) C 1- H 17 39. BD*( 2) C 2- O 14 5.17 0.49 0.045 16. BD ( 1) C 2- C 3 34. BD*( 1) C 1- H 15 0.81 1.04 0.026 16. BD ( 1) C 2- C 3 40. BD*( 1) C 3- C 4 1.16 1.14 0.032 16. BD ( 1) C 2- C 3 41. BD*( 1) C 3- C 8 1.28 1.14 0.034 16. BD ( 1) C 2- C 3 43. BD*( 1) C 4- C 5 1.86 1.16 0.042 16. BD ( 1) C 2- C 3 51. BD*( 1) C 7- C 8 1.66 1.15 0.039 16. BD ( 1) C 2- C 3 54. RY ( 1) C 1 0.81 1.42 0.030 16. BD ( 1) C 2- C 3 84. RY ( 1) C 4 1.61 1.79 0.048 16. BD ( 1) C 2- C 3 124. RY ( 1) C 8 1.02 1.84 0.039 16. BD ( 1) C 2- C 3 139. RY ( 1) O 14 0.95 1.73 0.036 17. BD ( 1) C 2- O 14 41. BD*( 1) C 3- C 8 0.98 1.47 0.034 18. BD ( 2) C 2- O 14 35. BD*( 1) C 1- H 16 1.45 0.81 0.031 18. BD ( 2) C 2- O 14 36. BD*( 1) C 1- H 17 1.45 0.81 0.031 18. BD ( 2) C 2- O 14 42. BD*( 2) C 3- C 8 5.70 0.40 0.043 19. BD ( 1) C 3- C 4 33. BD*( 1) C 1- C 2 1.57 0.98 0.035 19. BD ( 1) C 3- C 4 37. BD*( 1) C 2- C 3 1.40 1.02 0.034 19. BD ( 1) C 3- C 4 41. BD*( 1) C 3- C 8 2.47 1.15 0.048 19. BD ( 1) C 3- C 4 43. BD*( 1) C 4- C 5 1.55 1.17 0.038 19. BD ( 1) C 3- C 4 45. BD*( 1) C 4- H 13 1.04 1.07 0.030 19. BD ( 1) C 3- C 4 47. BD*( 1) C 5- H 12 1.85 1.07 0.040 19. BD ( 1) C 3- C 4 53. BD*( 1) C 8- H 9 1.91 1.06 0.040 19. BD ( 1) C 3- C 4 64. RY ( 1) C 2 1.26 1.39 0.037 19. BD ( 1) C 3- C 4 94. RY ( 1) C 5 1.01 1.85 0.039 19. BD ( 1) C 3- C 4 95. RY ( 2) C 5 0.96 1.30 0.032 19. BD ( 1) C 3- C 4 124. RY ( 1) C 8 0.52 1.85 0.028 20. BD ( 1) C 3- C 8 37. BD*( 1) C 2- C 3 1.26 1.03 0.032 20. BD ( 1) C 3- C 8 38. BD*( 1) C 2- O 14 1.30 1.18 0.035 20. BD ( 1) C 3- C 8 40. BD*( 1) C 3- C 4 2.51 1.16 0.048 20. BD ( 1) C 3- C 8 45. BD*( 1) C 4- H 13 1.65 1.08 0.038 20. BD ( 1) C 3- C 8 51. BD*( 1) C 7- C 8 1.68 1.17 0.040 20. BD ( 1) C 3- C 8 52. BD*( 1) C 7- H 10 1.73 1.07 0.038 20. BD ( 1) C 3- C 8 53. BD*( 1) C 8- H 9 1.09 1.07 0.031 20. BD ( 1) C 3- C 8 84. RY ( 1) C 4 0.81 1.81 0.034 20. BD ( 1) C 3- C 8 114. RY ( 1) C 7 1.10 1.85 0.040 20. BD ( 1) C 3- C 8 115. RY ( 2) C 7 0.91 1.31 0.031 21. BD ( 2) C 3- C 8 39. BD*( 2) C 2- O 14 22.16 0.27 0.069 21. BD ( 2) C 3- C 8 44. BD*( 2) C 4- C 5 20.68 0.28 0.069 21. BD ( 2) C 3- C 8 49. BD*( 2) C 6- C 7 18.64 0.28 0.065 21. BD ( 2) C 3- C 8 66. RY ( 3) C 2 0.51 1.66 0.026 21. BD ( 2) C 3- C 8 86. RY ( 3) C 4 1.07 1.91 0.040 21. BD ( 2) C 3- C 8 116. RY ( 3) C 7 0.51 2.18 0.030 21. BD ( 2) C 3- C 8 117. RY ( 4) C 7 1.26 0.97 0.031 22. BD ( 1) C 4- C 5 37. BD*( 1) C 2- C 3 2.49 1.03 0.045 22. BD ( 1) C 4- C 5 40. BD*( 1) C 3- C 4 1.76 1.16 0.040 22. BD ( 1) C 4- C 5 45. BD*( 1) C 4- H 13 1.15 1.08 0.031 22. BD ( 1) C 4- C 5 46. BD*( 1) C 5- C 6 1.52 1.16 0.038 22. BD ( 1) C 4- C 5 47. BD*( 1) C 5- H 12 1.03 1.07 0.030 22. BD ( 1) C 4- C 5 50. BD*( 1) C 6- H 11 1.83 1.07 0.039 22. BD ( 1) C 4- C 5 74. RY ( 1) C 3 2.25 1.85 0.058 22. BD ( 1) C 4- C 5 104. RY ( 1) C 6 0.94 1.86 0.037 22. BD ( 1) C 4- C 5 105. RY ( 2) C 6 0.84 1.30 0.030 23. BD ( 2) C 4- C 5 42. BD*( 2) C 3- C 8 19.14 0.28 0.065 23. BD ( 2) C 4- C 5 49. BD*( 2) C 6- C 7 21.59 0.28 0.069 23. BD ( 2) C 4- C 5 107. RY ( 4) C 6 1.67 0.97 0.036 24. BD ( 1) C 4- H 13 40. BD*( 1) C 3- C 4 0.57 1.05 0.022 24. BD ( 1) C 4- H 13 41. BD*( 1) C 3- C 8 3.68 1.05 0.056 24. BD ( 1) C 4- H 13 43. BD*( 1) C 4- C 5 0.52 1.07 0.021 24. BD ( 1) C 4- H 13 46. BD*( 1) C 5- C 6 3.12 1.06 0.051 24. BD ( 1) C 4- H 13 74. RY ( 1) C 3 0.63 1.74 0.030 24. BD ( 1) C 4- H 13 75. RY ( 2) C 3 0.64 1.74 0.030 24. BD ( 1) C 4- H 13 94. RY ( 1) C 5 0.92 1.75 0.036 25. BD ( 1) C 5- C 6 43. BD*( 1) C 4- C 5 1.53 1.18 0.038 25. BD ( 1) C 5- C 6 45. BD*( 1) C 4- H 13 1.95 1.07 0.041 25. BD ( 1) C 5- C 6 47. BD*( 1) C 5- H 12 0.99 1.07 0.029 25. BD ( 1) C 5- C 6 48. BD*( 1) C 6- C 7 1.42 1.16 0.036 25. BD ( 1) C 5- C 6 50. BD*( 1) C 6- H 11 0.96 1.07 0.029 25. BD ( 1) C 5- C 6 52. BD*( 1) C 7- H 10 1.89 1.07 0.040 25. BD ( 1) C 5- C 6 85. RY ( 2) C 4 1.60 1.41 0.042 25. BD ( 1) C 5- C 6 114. RY ( 1) C 7 0.91 1.85 0.037 25. BD ( 1) C 5- C 6 115. RY ( 2) C 7 0.96 1.31 0.032 26. BD ( 1) C 5- H 12 40. BD*( 1) C 3- C 4 3.28 1.05 0.052 26. BD ( 1) C 5- H 12 43. BD*( 1) C 4- C 5 0.52 1.07 0.021 26. BD ( 1) C 5- H 12 48. BD*( 1) C 6- C 7 3.06 1.06 0.051 26. BD ( 1) C 5- H 12 84. RY ( 1) C 4 0.66 1.70 0.030 26. BD ( 1) C 5- H 12 104. RY ( 1) C 6 0.92 1.75 0.036 27. BD ( 1) C 6- C 7 46. BD*( 1) C 5- C 6 1.43 1.16 0.036 27. BD ( 1) C 6- C 7 47. BD*( 1) C 5- H 12 1.86 1.07 0.040 27. BD ( 1) C 6- C 7 50. BD*( 1) C 6- H 11 0.97 1.07 0.029 27. BD ( 1) C 6- C 7 51. BD*( 1) C 7- C 8 1.51 1.17 0.038 27. BD ( 1) C 6- C 7 52. BD*( 1) C 7- H 10 1.02 1.07 0.030 27. BD ( 1) C 6- C 7 53. BD*( 1) C 8- H 9 1.87 1.07 0.040 27. BD ( 1) C 6- C 7 94. RY ( 1) C 5 0.97 1.85 0.038 27. BD ( 1) C 6- C 7 95. RY ( 2) C 5 0.87 1.31 0.030 27. BD ( 1) C 6- C 7 124. RY ( 1) C 8 1.11 1.86 0.041 27. BD ( 1) C 6- C 7 125. RY ( 2) C 8 0.69 1.43 0.028 28. BD ( 2) C 6- C 7 42. BD*( 2) C 3- C 8 22.51 0.28 0.071 28. BD ( 2) C 6- C 7 44. BD*( 2) C 4- C 5 18.49 0.28 0.065 28. BD ( 2) C 6- C 7 96. RY ( 3) C 5 0.50 2.19 0.030 28. BD ( 2) C 6- C 7 97. RY ( 4) C 5 1.28 0.97 0.031 28. BD ( 2) C 6- C 7 127. RY ( 4) C 8 2.02 1.10 0.042 29. BD ( 1) C 6- H 11 43. BD*( 1) C 4- C 5 3.08 1.08 0.051 29. BD ( 1) C 6- H 11 51. BD*( 1) C 7- C 8 3.15 1.07 0.052 29. BD ( 1) C 6- H 11 94. RY ( 1) C 5 0.93 1.75 0.036 29. BD ( 1) C 6- H 11 114. RY ( 1) C 7 0.92 1.75 0.036 30. BD ( 1) C 7- C 8 37. BD*( 1) C 2- C 3 2.81 1.03 0.048 30. BD ( 1) C 7- C 8 41. BD*( 1) C 3- C 8 1.88 1.16 0.042 30. BD ( 1) C 7- C 8 48. BD*( 1) C 6- C 7 1.52 1.17 0.038 30. BD ( 1) C 7- C 8 50. BD*( 1) C 6- H 11 1.83 1.07 0.040 30. BD ( 1) C 7- C 8 52. BD*( 1) C 7- H 10 1.01 1.07 0.029 30. BD ( 1) C 7- C 8 53. BD*( 1) C 8- H 9 1.12 1.07 0.031 30. BD ( 1) C 7- C 8 75. RY ( 2) C 3 2.31 1.85 0.058 30. BD ( 1) C 7- C 8 104. RY ( 1) C 6 0.92 1.86 0.037 30. BD ( 1) C 7- C 8 105. RY ( 2) C 6 0.87 1.30 0.030 31. BD ( 1) C 7- H 10 41. BD*( 1) C 3- C 8 3.28 1.06 0.053 31. BD ( 1) C 7- H 10 46. BD*( 1) C 5- C 6 3.08 1.06 0.051 31. BD ( 1) C 7- H 10 104. RY ( 1) C 6 0.92 1.75 0.036 31. BD ( 1) C 7- H 10 124. RY ( 1) C 8 0.92 1.76 0.036 32. BD ( 1) C 8- H 9 40. BD*( 1) C 3- C 4 3.48 1.06 0.054 32. BD ( 1) C 8- H 9 41. BD*( 1) C 3- C 8 0.56 1.06 0.022 32. BD ( 1) C 8- H 9 48. BD*( 1) C 6- C 7 3.11 1.07 0.051 32. BD ( 1) C 8- H 9 51. BD*( 1) C 7- C 8 0.50 1.07 0.021 32. BD ( 1) C 8- H 9 75. RY ( 2) C 3 0.87 1.75 0.035 32. BD ( 1) C 8- H 9 114. RY ( 1) C 7 1.04 1.75 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H8O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18655 2. CR ( 1) C 2 2.00000 -10.28138 3. CR ( 1) C 3 2.00000 -10.20268 4. CR ( 1) C 4 2.00000 -10.19850 5. CR ( 1) C 5 2.00000 -10.19753 6. CR ( 1) C 6 2.00000 -10.20183 7. CR ( 1) C 7 2.00000 -10.19820 8. CR ( 1) C 8 2.00000 -10.20306 9. CR ( 1) O 14 2.00000 -19.14073 10. LP ( 1) O 14 1.97854 -0.55437 64(v),37(v),33(v),142(g) 11. LP ( 2) O 14 1.89717 -0.26218 33(v),37(v),65(v),67(v) 12. BD ( 1) C 1- C 2 1.99123 -0.55815 40(v),74(v),139(v),75(v) 13. BD ( 1) C 1- H 15 1.98907 -0.47364 37(v),38(v) 14. BD ( 1) C 1- H 16 1.97355 -0.47781 39(v),38(v) 15. BD ( 1) C 1- H 17 1.97355 -0.47781 39(v),38(v) 16. BD ( 1) C 2- C 3 1.98203 -0.57325 43(v),51(v),84(v),41(g) 40(g),124(v),139(v),34(v) 54(v) 17. BD ( 1) C 2- O 14 1.99616 -0.89812 41(v) 18. BD ( 2) C 2- O 14 1.97465 -0.37216 42(v),35(v),36(v) 19. BD ( 1) C 3- C 4 1.97573 -0.58419 41(g),53(v),47(v),33(v) 43(g),37(g),64(v),45(g) 94(v),95(v),124(v) 20. BD ( 1) C 3- C 8 1.97739 -0.59015 40(g),52(v),51(g),45(v) 38(v),37(g),114(v),53(g) 115(v),84(v) 21. BD ( 2) C 3- C 8 1.63848 -0.25071 39(v),44(v),49(v),117(v) 86(v),66(v),116(v) 22. BD ( 1) C 4- C 5 1.98132 -0.59023 37(v),74(v),50(v),40(g) 46(g),45(g),47(g),104(v) 105(v) 23. BD ( 2) C 4- C 5 1.65508 -0.25021 49(v),42(v),107(v) 24. BD ( 1) C 4- H 13 1.98180 -0.48308 41(v),46(v),94(v),75(v) 74(v),40(g),43(g) 25. BD ( 1) C 5- C 6 1.98209 -0.58845 45(v),52(v),85(v),43(g) 48(g),47(g),115(v),50(g) 114(v) 26. BD ( 1) C 5- H 12 1.98333 -0.48621 40(v),48(v),104(v),84(v) 43(g) 27. BD ( 1) C 6- C 7 1.98213 -0.58978 53(v),47(v),51(g),46(g) 124(v),52(g),50(g),94(v) 95(v),125(v) 28. BD ( 2) C 6- C 7 1.64299 -0.25020 42(v),44(v),127(v),97(v) 96(v) 29. BD ( 1) C 6- H 11 1.98360 -0.48860 51(v),43(v),94(v),114(v) 30. BD ( 1) C 7- C 8 1.98096 -0.59033 37(v),75(v),41(g),50(v) 48(g),53(g),52(g),104(v) 105(v) 31. BD ( 1) C 7- H 10 1.98331 -0.48695 41(v),46(v),104(v),124(v) 32. BD ( 1) C 8- H 9 1.98207 -0.49132 40(v),48(v),114(v),75(v) 41(g),51(g) ------ non-Lewis ---------------------------------- 33. BD*( 1) C 1- C 2 0.04890 0.39176 34. BD*( 1) C 1- H 15 0.00450 0.46203 35. BD*( 1) C 1- H 16 0.00582 0.44279 36. BD*( 1) C 1- H 17 0.00582 0.44279 37. BD*( 1) C 2- C 3 0.06454 0.43889 38. BD*( 1) C 2- O 14 0.01013 0.58592 39. BD*( 2) C 2- O 14 0.13946 0.01534 40. BD*( 1) C 3- C 4 0.02058 0.56787 41. BD*( 1) C 3- C 8 0.02132 0.56977 42. BD*( 2) C 3- C 8 0.37215 0.02897 43. BD*( 1) C 4- C 5 0.01335 0.58825 44. BD*( 2) C 4- C 5 0.28813 0.03423 45. BD*( 1) C 4- H 13 0.01569 0.48633 46. BD*( 1) C 5- C 6 0.01487 0.57276 47. BD*( 1) C 5- H 12 0.01219 0.48226 48. BD*( 1) C 6- C 7 0.01444 0.57546 49. BD*( 2) C 6- C 7 0.31598 0.03041 50. BD*( 1) C 6- H 11 0.01166 0.48157 51. BD*( 1) C 7- C 8 0.01377 0.58085 52. BD*( 1) C 7- H 10 0.01184 0.48191 53. BD*( 1) C 8- H 9 0.01234 0.47849 54. RY ( 1) C 1 0.00179 0.84781 55. RY ( 2) C 1 0.00073 1.01610 56. RY ( 3) C 1 0.00028 1.50972 57. RY ( 4) C 1 0.00012 1.36646 58. RY ( 5) C 1 0.00002 1.63238 59. RY ( 6) C 1 0.00002 2.09944 60. RY ( 7) C 1 0.00001 3.26837 61. RY ( 8) C 1 0.00000 2.24729 62. RY ( 9) C 1 0.00000 1.39700 63. RY (10) C 1 0.00000 2.34212 64. RY ( 1) C 2 0.01632 0.80744 65. RY ( 2) C 2 0.00508 1.55330 66. RY ( 3) C 2 0.00213 1.41350 67. RY ( 4) C 2 0.00181 1.79299 68. RY ( 5) C 2 0.00077 1.87716 69. RY ( 6) C 2 0.00067 1.65568 70. RY ( 7) C 2 0.00022 2.11162 71. RY ( 8) C 2 0.00008 3.46018 72. RY ( 9) C 2 0.00003 1.51514 73. RY (10) C 2 0.00000 2.26238 74. RY ( 1) C 3 0.00499 1.25751 75. RY ( 2) C 3 0.00486 1.25694 76. RY ( 3) C 3 0.00071 1.35023 77. RY ( 4) C 3 0.00069 1.90038 78. RY ( 5) C 3 0.00049 0.78042 79. RY ( 6) C 3 0.00022 1.83691 80. RY ( 7) C 3 0.00013 2.26706 81. RY ( 8) C 3 0.00006 4.02360 82. RY ( 9) C 3 0.00002 2.37162 83. RY (10) C 3 0.00000 2.33410 84. RY ( 1) C 4 0.00544 1.21553 85. RY ( 2) C 4 0.00316 0.82307 86. RY ( 3) C 4 0.00066 1.65934 87. RY ( 4) C 4 0.00035 0.98519 88. RY ( 5) C 4 0.00021 1.16862 89. RY ( 6) C 4 0.00011 2.28287 90. RY ( 7) C 4 0.00004 3.82893 91. RY ( 8) C 4 0.00002 2.55773 92. RY ( 9) C 4 0.00000 1.71115 93. RY (10) C 4 0.00000 2.32385 94. RY ( 1) C 5 0.00467 1.26512 95. RY ( 2) C 5 0.00237 0.71742 96. RY ( 3) C 5 0.00056 1.93620 97. RY ( 4) C 5 0.00035 0.72066 98. RY ( 5) C 5 0.00016 1.02561 99. RY ( 6) C 5 0.00013 2.36242 100. RY ( 7) C 5 0.00005 4.20617 101. RY ( 8) C 5 0.00000 2.11930 102. RY ( 9) C 5 0.00000 1.69306 103. RY (10) C 5 0.00000 2.34704 104. RY ( 1) C 6 0.00464 1.26582 105. RY ( 2) C 6 0.00220 0.71260 106. RY ( 3) C 6 0.00063 1.92824 107. RY ( 4) C 6 0.00036 0.71601 108. RY ( 5) C 6 0.00012 2.04681 109. RY ( 6) C 6 0.00012 1.30400 110. RY ( 7) C 6 0.00004 4.19523 111. RY ( 8) C 6 0.00000 2.13420 112. RY ( 9) C 6 0.00000 1.69408 113. RY (10) C 6 0.00000 2.33726 114. RY ( 1) C 7 0.00487 1.25823 115. RY ( 2) C 7 0.00246 0.71866 116. RY ( 3) C 7 0.00056 1.92843 117. RY ( 4) C 7 0.00040 0.71598 118. RY ( 5) C 7 0.00019 1.13501 119. RY ( 6) C 7 0.00011 2.23070 120. RY ( 7) C 7 0.00004 4.19783 121. RY ( 8) C 7 0.00000 2.16092 122. RY ( 9) C 7 0.00000 2.33423 123. RY (10) C 7 0.00000 1.70294 124. RY ( 1) C 8 0.00436 1.26836 125. RY ( 2) C 8 0.00202 0.84310 126. RY ( 3) C 8 0.00069 1.76805 127. RY ( 4) C 8 0.00042 0.84849 128. RY ( 5) C 8 0.00014 1.12851 129. RY ( 6) C 8 0.00010 2.30964 130. RY ( 7) C 8 0.00004 3.48349 131. RY ( 8) C 8 0.00002 2.85610 132. RY ( 9) C 8 0.00001 1.73453 133. RY (10) C 8 0.00000 2.33918 134. RY ( 1) H 9 0.00088 0.64198 135. RY ( 1) H 10 0.00075 0.57517 136. RY ( 1) H 11 0.00073 0.57467 137. RY ( 1) H 12 0.00076 0.57563 138. RY ( 1) H 13 0.00205 0.60124 139. RY ( 1) O 14 0.00246 1.15914 140. RY ( 2) O 14 0.00036 1.02118 141. RY ( 3) O 14 0.00016 1.90923 142. RY ( 4) O 14 0.00005 3.10604 143. RY ( 5) O 14 0.00004 1.55323 144. RY ( 6) O 14 0.00002 1.81673 145. RY ( 7) O 14 0.00001 1.80496 146. RY ( 8) O 14 0.00000 1.99692 147. RY ( 9) O 14 0.00000 2.08939 148. RY (10) O 14 0.00000 2.95252 149. RY ( 1) H 15 0.00158 0.65034 150. RY ( 1) H 16 0.00067 0.67940 151. RY ( 1) H 17 0.00067 0.67940 ------------------------------- Total Lewis 62.48618 ( 97.6347%) Valence non-Lewis 1.41749 ( 2.2148%) Rydberg non-Lewis 0.09633 ( 0.1505%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 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 2/2 0.07189657 2 2 0 125 0 2.000 1.272 2 42/120 0.07026966 41 146 0 0 0 0.055 0.027 QPNRT(42/120): D(0)=0.10015947; D(w)=0.07026966; dbmax=0.055; dbrms=0.027 Timing(sec): search=2.36; Gram matrix=0.30; minimize=0.02; other=0.16 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 3. C 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 8. C 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. O 0 2 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 26.88 2 26.82 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8 3 3.39 ( C 1- C 2), C 2- O 14, C 1, ( O 14) 4 3.33 ( C 1- C 2), C 2- O 14, C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 1, ( O 14) 5 3.12 ( C 2- C 3), C 2- O 14, C 3, ( O 14) 6 3.06 ( C 2- C 3), C 2- O 14, C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 3, ( O 14) 7 2.69 C 2- C 3, ( C 2- O 14), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 14 8 2.40 C 2- C 3, ( C 2- O 14), ( C 3- C 8), O 14 9 1.79 C 2- C 3, ( C 2- O 14), ( C 3- C 8), C 8 10 1.68 ( C 2- C 3), C 3- C 8, ( C 7- C 8), C 2 11 1.51 C 2- C 3, ( C 2- O 14), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4 12 1.29 ( C 3- C 4), C 3- C 8, ( C 8- H 9), H 9 13 1.29 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- H 9), C 6 14 1.23 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 15 1.20 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7 16 1.10 C 1- C 2, ( C 1- H 17), ( C 2- O 14), O 14 17 1.10 C 1- C 2, ( C 1- H 16), ( C 2- O 14), O 14 18 1.04 C 1- C 2, ( C 1- H 16), ( C 2- O 14), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 14 19 1.04 C 1- C 2, ( C 1- H 17), ( C 2- O 14), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 14 20 1.03 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 5 21 1.01 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4- H 13), C 5- C 6, ( C 6- C 7), C 7- C 8, C 8 22 1.01 ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 2 23 0.97 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 24 0.96 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 11), C 7- C 8, H 11 25 0.85 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 10), H 10 26 0.82 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 10), C 3 27 0.79 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 11), C 7- C 8, C 4 28 0.79 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4- H 13), C 5- C 6, ( C 6- C 7), C 7- C 8, H 13 29 0.74 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 6- C 7), C 7- C 8, H 12 30 0.70 C 4- C 5, ( C 4- H 13), ( C 5- C 6), H 13 31 0.69 ( C 3- C 4), C 4- C 5, ( C 5- H 12), H 12 32 0.61 C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 8 33 0.61 C 6- C 7, ( C 6- H 11), ( C 7- C 8), H 11 34 0.56 ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 35 0.49 ( C 3- C 4), C 4- C 5, ( C 5- H 12), C 3 36 0.37 C 1- C 2, ( C 1- H 15), ( C 2- O 14), O 14 37 0.34 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 38 0.30 C 1- C 2, ( C 1- H 15), ( C 2- O 14), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 14 39 0.25 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- H 9), H 9 others 0.15 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0672 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9710 0.0275 1.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9089 --- 0.9269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0621 --- 0.0801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0070 0.0755 1.4399 0.0000 0.0000 0.0000 1.4615 0.0000 c 0.0000 0.9269 --- 1.3624 0.0000 0.0000 0.0000 1.3942 0.0000 i 0.0000 0.0801 --- 0.0775 0.0000 0.0000 0.0000 0.0674 0.0000 4. C t 0.0000 0.0000 1.4399 0.0388 1.5061 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3624 --- 1.4609 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0775 --- 0.0452 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.5061 0.0103 1.4991 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4609 --- 1.4555 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0452 --- 0.0435 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4991 0.0226 1.4986 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4555 --- 1.4613 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0435 --- 0.0373 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4986 0.0120 1.4979 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4613 --- 1.4533 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0373 --- 0.0446 0.0000 8. C t 0.0000 0.0000 1.4615 0.0000 0.0000 0.0000 1.4979 0.0342 0.9683 c 0.0000 0.0000 1.3942 0.0000 0.0000 0.0000 1.4533 --- 0.7250 i 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 0.0446 --- 0.2433 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9683 0.0154 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7250 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2433 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9674 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7225 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2448 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9702 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7254 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2448 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9688 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7240 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2449 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9653 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7132 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2520 0.0000 0.0000 0.0000 0.0000 0.0000 14. O t 0.0000 1.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.7431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2497 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 0.9933 0.9781 0.9781 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7360 0.7284 0.7284 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2573 0.2497 0.2497 2. C t 0.0000 0.0000 0.0000 0.0000 1.9946 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.2515 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.7431 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4. C t 0.0000 0.0000 0.0000 0.9653 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7132 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2520 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9688 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7240 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2449 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.9702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0141 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 0.0157 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 0.0143 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. H t 0.0000 0.0000 0.0000 0.0149 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 14. O t 0.0000 0.0000 0.0000 0.0000 1.9715 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 15. 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 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 0.0004 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 3.9206 3.1017 0.8189 7.9755 2. C 3.9725 3.0873 0.8853 8.0000 3. C 3.9084 3.6835 0.2249 7.9680 4. C 3.9113 3.5366 0.3747 7.9000 5. C 3.9740 3.6404 0.3336 7.9687 6. C 3.9680 3.6423 0.3257 7.9811 7. C 3.9639 3.6372 0.3267 7.9517 8. C 3.9278 3.5725 0.3553 7.9239 9. H 0.9683 0.7250 0.2433 1.9674 10. H 0.9674 0.7225 0.2448 1.9628 11. H 0.9702 0.7254 0.2448 1.9719 12. H 0.9688 0.7240 0.2449 1.9663 13. H 0.9653 0.7132 0.2520 1.9603 14. O 1.9946 1.2515 0.7431 7.9321 15. H 0.9933 0.7360 0.2573 1.9865 16. H 0.9781 0.7284 0.2497 1.9572 17. H 0.9781 0.7284 0.2497 1.9572 $NRTSTR STR ! Wgt=26.88%; rhoNL=1.51382; D(0)=0.10016 LONE 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END END STR ! Wgt=26.82%; rhoNL=1.54430; D(0)=0.10116 LONE 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END STR ! Wgt=3.39%; rhoNL=2.45703; D(0)=0.12759 LONE 1 1 14 1 END BOND S 1 15 S 1 16 S 1 17 S 2 3 T 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END END STR ! Wgt=3.33%; rhoNL=2.48751; D(0)=0.12838 LONE 1 1 14 1 END BOND S 1 15 S 1 16 S 1 17 S 2 3 T 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END STR ! Wgt=3.12%; rhoNL=2.43319; D(0)=0.12697 LONE 3 1 14 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 T 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END END STR ! Wgt=3.06%; rhoNL=2.46367; D(0)=0.12776 LONE 3 1 14 1 END BOND S 1 2 S 1 15 S 1 16 S 1 17 T 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END STR ! Wgt=2.69%; rhoNL=2.50677; D(0)=0.12887 LONE 14 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END STR ! Wgt=2.40%; rhoNL=2.49509; D(0)=0.12857 LONE 14 3 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END END STR ! Wgt=1.79%; rhoNL=2.91284; D(0)=0.13891 LONE 8 1 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END END STR ! Wgt=1.68%; rhoNL=3.38469; D(0)=0.14974 LONE 2 1 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 14 S 3 4 T 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 10 S 8 9 END END STR ! Wgt=1.51%; rhoNL=2.94326; D(0)=0.13964 LONE 4 1 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 3 S 2 14 S 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END STR ! Wgt=1.29%; rhoNL=3.44972; D(0)=0.15117 LONE 9 1 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 T 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 END END STR ! Wgt=1.29%; rhoNL=3.25144; D(0)=0.14676 LONE 6 1 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 11 T 7 8 S 7 10 END END STR ! Wgt=1.23%; rhoNL=3.43676; D(0)=0.15089 LONE 4 1 14 2 END BOND S 1 15 S 1 16 S 1 17 D 2 3 D 2 14 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END END STR ! Wgt=1.20%; rhoNL=3.24938; D(0)=0.14672 LONE 7 1 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 D 3 4 S 3 8 S 4 5 S 4 13 T 5 6 S 6 11 D 7 8 S 7 10 S 8 9 END END STR ! Wgt=1.10%; rhoNL=2.79132; D(0)=0.13599 LONE 14 3 END BOND D 1 2 S 1 15 S 1 16 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END END STR ! Wgt=1.10%; rhoNL=2.79132; D(0)=0.13599 LONE 14 3 END BOND D 1 2 S 1 15 S 1 17 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END END STR ! Wgt=1.04%; rhoNL=2.82180; D(0)=0.13673 LONE 14 3 END BOND D 1 2 S 1 15 S 1 17 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END STR ! Wgt=1.04%; rhoNL=2.82180; D(0)=0.13673 LONE 14 3 END BOND D 1 2 S 1 15 S 1 16 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END STR ! Wgt=1.03%; rhoNL=3.21897; D(0)=0.14603 LONE 5 1 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 12 T 6 7 S 6 11 S 7 8 S 8 9 END END STR ! Wgt=1.01%; rhoNL=3.25501; D(0)=0.14684 LONE 8 1 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 D 2 14 T 3 4 S 4 5 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END STR ! Wgt=1.01%; rhoNL=3.42192; D(0)=0.15056 LONE 2 1 14 2 END BOND S 1 2 S 1 15 S 1 16 S 1 17 D 2 14 T 3 4 S 3 8 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END $END NBO analysis completed in 3.59 CPU seconds (3 wall seconds) Maximum scratch memory used by NBO was 53333556 words (406.90 MB) Maximum scratch memory used by G16NBO was 43614 words (0.33 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556527/Gau-15062.EUF" Read unf file /scratch/webmo-13362/556527/Gau-15062.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C8H8O acetophenone in ethanol NAtoms= 17 NBasis= 151 NBsUse= 151 ICharg= 0 Multip= 1 NE= 64 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= -384.902100250 dipole= 0.938485471396 -1.248539042180 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C8H8O1\BESSELMAN\30-Dec-2020\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=e thanol) Geom=Connectivity\\C8H8O acetophenone in ethanol\\0,1\C\C,1,1. 516944285\C,2,1.497281959,1,119.0139714\C,3,1.405056764,2,118.4357175, 1,180.,0\C,4,1.391644969,3,120.5754476,2,180.,0\C,5,1.399146712,4,119. 925451,3,0.,0\C,6,1.396948122,5,120.0113694,4,0.,0\C,3,1.404338273,4,1 19.0836796,5,0.,0\H,8,1.08523864,3,120.4221045,4,180.,0\H,7,1.08620483 4,8,119.8122555,3,180.,0\H,6,1.086535737,5,120.0153526,4,180.,0\H,5,1. 086386319,6,120.0808809,7,180.,0\H,4,1.085077194,5,120.9450624,6,180., 0\O,2,1.226685054,1,120.4082194,3,180.,0\H,1,1.091421459,2,108.9800153 ,3,180.,0\H,1,1.096135938,2,110.9968631,3,-59.58798953,0\H,1,1.0961359 38,2,110.9968631,3,59.58798953,0\\Version=ES64L-G16RevC.01\State=1-A'\ HF=-384.9021003\RMSD=3.593e-09\Dipole=1.4885116,0.,-0.4732208\Quadrupo le=-3.9934043,-2.1611195,6.1545238,0.,1.8070164,0.\PG=CS [SG(C8H6O1),X (H2)]\\@ The archive entry for this job was punched. NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 3 minutes 27.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.6 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 30 04:53:25 2020.