Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608900/Gau-4619.inp" -scrdir="/scratch/webmo-5066/608900/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4620. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------ Phenol ------ 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 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 6 D8 0 O 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.5 B12 1.05 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. D1 0. D2 0. D3 0. D4 -180. D5 180. D6 180. D7 180. D8 180. D9 -180. D10 0. 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 1 0 3.411274 0.000000 -0.545000 9 1 0 3.411274 0.000000 1.969500 10 1 0 1.233653 0.000000 3.226750 11 1 0 -0.943968 0.000000 1.969500 12 8 0 -1.299038 0.000000 -0.750000 13 1 0 -2.208365 0.000000 -0.225000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 H 3.939000 3.454536 2.184034 1.090000 2.184034 10 H 3.454536 2.184034 1.090000 2.184034 3.454536 11 H 2.184034 1.090000 2.184034 3.454536 3.939000 12 O 1.500000 2.532973 3.840293 4.349000 3.840293 13 H 2.219797 2.756397 4.174368 4.958100 4.681082 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 2.184034 2.514500 0.000000 9 H 3.454536 4.355242 2.514500 0.000000 10 H 3.939000 5.029000 4.355242 2.514500 0.000000 11 H 3.454536 4.355242 5.029000 4.355242 2.514500 12 O 2.532973 2.742582 4.714771 5.439000 4.714771 13 H 3.476334 3.786186 5.628742 6.032924 4.874635 11 12 13 11 H 0.000000 12 O 2.742582 0.000000 13 H 2.532692 1.050000 0.000000 Stoichiometry C6H6O Framework group CS[SG(C6H6O)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018187 0.937880 0.000000 2 6 0 -1.215467 0.225630 0.000000 3 6 0 -1.215467 -1.198870 -0.000000 4 6 0 0.018187 -1.911120 -0.000000 5 6 0 1.251840 -1.198870 -0.000000 6 6 0 1.251840 0.225630 0.000000 7 1 0 2.195807 0.770630 0.000000 8 1 0 2.195807 -1.743870 -0.000000 9 1 0 0.018187 -3.001120 -0.000000 10 1 0 -2.159434 -1.743870 -0.000000 11 1 0 -2.159434 0.770630 0.000000 12 8 0 0.018187 2.437880 0.000000 13 1 0 -0.891140 2.962880 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4382598 2.4015899 1.6659082 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 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 **** 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 **** There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.4542640909 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 5.75D-04 NBF= 89 28 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 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") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=36682659. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.438933516 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0121 ********************************************************************** 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") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16859 -10.26207 -10.20137 -10.20109 -10.19913 Alpha occ. eigenvalues -- -10.19892 -10.19388 -0.98922 -0.83587 -0.74037 Alpha occ. eigenvalues -- -0.73030 -0.60742 -0.59502 -0.52470 -0.48923 Alpha occ. eigenvalues -- -0.45184 -0.43695 -0.42137 -0.37598 -0.37334 Alpha occ. eigenvalues -- -0.35473 -0.32917 -0.31608 -0.24845 -0.22388 Alpha virt. eigenvalues -- -0.00783 0.00339 0.04014 0.08488 0.13940 Alpha virt. eigenvalues -- 0.14752 0.15066 0.17744 0.18030 0.19194 Alpha virt. eigenvalues -- 0.28124 0.29120 0.31723 0.32442 0.48042 Alpha virt. eigenvalues -- 0.50062 0.52505 0.54060 0.54433 0.58317 Alpha virt. eigenvalues -- 0.58618 0.60027 0.60087 0.60486 0.61096 Alpha virt. eigenvalues -- 0.62202 0.66048 0.67146 0.75329 0.76673 Alpha virt. eigenvalues -- 0.82038 0.83509 0.84845 0.86413 0.87550 Alpha virt. eigenvalues -- 0.92065 0.92443 0.94179 0.95791 0.97866 Alpha virt. eigenvalues -- 1.04314 1.08437 1.10083 1.15222 1.16607 Alpha virt. eigenvalues -- 1.25163 1.30455 1.36782 1.37262 1.43115 Alpha virt. eigenvalues -- 1.44311 1.46421 1.48858 1.50656 1.62128 Alpha virt. eigenvalues -- 1.75187 1.76086 1.77082 1.77289 1.88092 Alpha virt. eigenvalues -- 1.91024 1.93077 1.95030 1.95617 2.01394 Alpha virt. eigenvalues -- 2.03934 2.10008 2.12428 2.16733 2.20475 Alpha virt. eigenvalues -- 2.27614 2.27805 2.33075 2.38539 2.41858 Alpha virt. eigenvalues -- 2.55215 2.58687 2.59795 2.68257 2.68678 Alpha virt. eigenvalues -- 2.69307 2.75562 2.91914 3.02246 3.32748 Alpha virt. eigenvalues -- 3.86588 4.05089 4.10421 4.13112 4.31909 Alpha virt. eigenvalues -- 4.36684 4.68050 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16859 -10.26207 -10.20137 -10.20109 -10.19913 1 1 C 1S -0.00003 0.99302 -0.00033 -0.00040 -0.00372 2 2S -0.00010 0.04836 0.00006 0.00004 -0.00077 3 2PX 0.00005 0.00002 -0.00005 0.00006 0.00029 4 2PY 0.00038 0.00047 0.00004 0.00005 0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00023 -0.01926 -0.00323 -0.00288 0.00861 7 3PX -0.00054 0.00018 -0.00022 0.00015 -0.00226 8 3PY -0.00338 0.00812 0.00180 0.00159 -0.00409 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00005 -0.00884 0.00001 -0.00000 -0.00046 11 4YY 0.00033 -0.00859 0.00000 -0.00000 -0.00027 12 4ZZ 0.00002 -0.00906 0.00002 0.00001 -0.00019 13 4XY 0.00003 0.00000 -0.00001 0.00001 -0.00010 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 0.00003 0.00328 0.00049 0.11368 0.98632 17 2S 0.00021 -0.00061 -0.00021 0.00507 0.04926 18 2PX -0.00002 -0.00029 -0.00005 -0.00003 0.00022 19 2PY -0.00004 -0.00006 0.00003 0.00034 -0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00235 0.01038 0.00304 0.00608 -0.01969 22 3PX -0.00139 0.00594 0.00162 0.00216 -0.00445 23 3PY 0.00097 -0.00179 -0.00122 -0.00278 0.00234 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00007 -0.00027 -0.00002 -0.00126 -0.00910 26 4YY -0.00002 -0.00037 -0.00001 -0.00152 -0.00904 27 4ZZ 0.00008 -0.00031 -0.00010 -0.00130 -0.00933 28 4XY 0.00001 -0.00014 0.00001 -0.00004 0.00005 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 0.00006 0.02054 0.98560 -0.11401 32 2S -0.00006 0.00021 0.00111 0.04891 -0.00627 33 2PX 0.00001 -0.00001 -0.00006 0.00012 -0.00008 34 2PY 0.00006 -0.00010 0.00003 0.00010 -0.00033 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00147 -0.00572 -0.00374 -0.01708 0.01017 37 3PX 0.00053 -0.00296 -0.00172 -0.00348 0.00320 38 3PY 0.00055 -0.00168 -0.00120 -0.00186 0.00338 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00002 -0.00014 -0.00912 0.00085 41 4YY 0.00003 0.00005 -0.00018 -0.00910 0.00059 42 4ZZ -0.00000 0.00005 -0.00017 -0.00934 0.00086 43 4XY 0.00000 0.00001 -0.00001 -0.00003 0.00005 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 -0.00012 0.03000 0.02981 -0.00479 47 2S 0.00007 -0.00035 0.00089 0.00091 -0.00005 48 2PX 0.00002 -0.00000 -0.00024 0.00025 0.00002 49 2PY 0.00002 -0.00005 -0.00022 -0.00021 -0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00088 0.00507 0.00739 0.00694 -0.00463 52 3PX -0.00007 -0.00004 0.00146 -0.00152 0.00025 53 3PY -0.00058 0.00318 0.00367 0.00344 -0.00272 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00001 0.00003 -0.00071 -0.00069 0.00013 56 4YY 0.00001 -0.00003 -0.00051 -0.00050 0.00012 57 4ZZ 0.00003 -0.00013 -0.00051 -0.00049 0.00011 58 4XY 0.00000 -0.00000 -0.00009 0.00010 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00007 0.98802 -0.02107 0.00205 62 2S 0.00000 0.00021 0.04904 -0.00097 -0.00015 63 2PX -0.00002 0.00002 -0.00012 0.00007 0.00002 64 2PY 0.00004 -0.00009 0.00012 0.00002 -0.00003 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00090 -0.00572 -0.01748 -0.00288 0.00393 67 3PX -0.00041 0.00286 0.00364 0.00151 -0.00193 68 3PY 0.00011 -0.00173 -0.00200 -0.00107 0.00133 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00002 0.00002 -0.00914 0.00025 -0.00004 71 4YY 0.00000 0.00005 -0.00910 0.00021 -0.00002 72 4ZZ 0.00003 0.00005 -0.00936 0.00022 -0.00012 73 4XY 0.00000 -0.00001 0.00004 0.00001 0.00002 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 0.00001 0.00326 0.09055 -0.00381 -0.00137 77 2S 0.00011 -0.00060 0.00390 -0.00039 0.00002 78 2PX -0.00002 0.00030 0.00002 0.00005 0.00004 79 2PY 0.00002 -0.00006 0.00034 0.00001 -0.00002 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00093 0.01019 0.00670 0.00267 -0.00361 82 3PX 0.00116 -0.00577 -0.00235 -0.00146 0.00184 83 3PY 0.00071 -0.00192 -0.00288 -0.00104 0.00166 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00009 -0.00028 -0.00104 0.00003 0.00009 86 4YY 0.00003 -0.00037 -0.00131 0.00005 0.00005 87 4ZZ 0.00005 -0.00031 -0.00109 -0.00005 0.00004 88 4XY -0.00002 0.00015 0.00004 -0.00001 -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 H 1S -0.00002 0.00011 -0.00002 0.00006 -0.00010 92 2S -0.00060 0.00152 0.00085 0.00048 -0.00050 93 8 H 1S 0.00001 -0.00009 -0.00047 -0.00005 0.00006 94 2S 0.00005 -0.00067 0.00103 -0.00038 0.00057 95 9 H 1S -0.00002 0.00009 0.00002 0.00001 -0.00007 96 2S -0.00016 0.00081 0.00081 0.00076 -0.00054 97 10 H 1S 0.00001 -0.00010 -0.00007 -0.00047 0.00009 98 2S 0.00012 -0.00069 -0.00035 0.00107 0.00070 99 11 H 1S -0.00007 0.00011 0.00007 -0.00003 -0.00047 100 2S -0.00041 0.00158 0.00053 0.00084 0.00089 101 12 O 1S 0.99280 0.00006 -0.00000 -0.00000 -0.00003 102 2S 0.02568 0.00058 -0.00000 -0.00002 -0.00018 103 2PX -0.00090 0.00002 -0.00002 0.00002 -0.00002 104 2PY -0.00033 -0.00006 0.00002 0.00002 0.00003 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.01240 -0.00241 -0.00021 -0.00015 0.00100 107 3PX 0.00024 -0.00016 0.00012 -0.00010 0.00023 108 3PY -0.00091 0.00160 -0.00003 -0.00004 -0.00025 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.00803 0.00039 -0.00002 -0.00001 -0.00008 111 4YY -0.00799 -0.00060 0.00001 0.00001 -0.00006 112 4ZZ -0.00798 0.00046 -0.00003 -0.00004 -0.00013 113 4XY -0.00001 -0.00001 -0.00002 0.00002 -0.00002 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00041 -0.00006 0.00003 -0.00003 0.00001 117 2S -0.00098 -0.00021 0.00000 0.00003 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -10.19892 -10.19388 -0.98922 -0.83587 -0.74037 1 1 C 1S -0.00371 -0.00001 -0.07097 -0.07823 -0.00689 2 2S -0.00076 -0.00028 0.13768 0.15791 0.01438 3 2PX -0.00030 -0.00000 -0.00495 0.00224 0.12722 4 2PY 0.00019 0.00004 0.08499 -0.08934 0.00019 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00869 0.00408 0.06566 0.09912 0.01410 7 3PX 0.00219 -0.00000 0.00537 -0.00410 0.01262 8 3PY -0.00417 -0.00277 -0.05556 -0.02399 -0.00157 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00048 -0.00000 -0.00685 0.00519 0.00004 11 4YY -0.00029 -0.00007 0.01393 -0.00402 0.00008 12 4ZZ -0.00020 -0.00011 -0.01007 -0.00890 -0.00077 13 4XY 0.00011 -0.00000 -0.00138 0.00045 -0.01046 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 0.00180 0.00140 -0.01888 -0.09134 0.11183 17 2S 0.00017 0.00022 0.03758 0.17646 -0.22145 18 2PX -0.00004 -0.00000 0.01763 0.04766 0.01441 19 2PY -0.00002 0.00003 0.01567 -0.03449 0.05492 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00366 -0.00451 -0.01217 0.11096 -0.17399 22 3PX -0.00188 -0.00233 -0.01514 0.00071 0.00700 23 3PY 0.00160 0.00147 0.03455 -0.00531 -0.00222 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00006 0.00002 0.00185 0.00272 0.00226 26 4YY 0.00002 0.00007 0.00210 0.00290 -0.00616 27 4ZZ 0.00000 0.00003 -0.00180 -0.01032 0.01113 28 4XY 0.00003 -0.00001 0.00339 -0.00062 0.00225 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00171 -0.03121 -0.00477 -0.09492 0.11257 32 2S -0.00017 -0.00216 0.00799 0.18367 -0.22382 33 2PX -0.00002 -0.00032 0.00284 0.04940 0.01185 34 2PY -0.00003 0.00011 0.00575 0.02880 -0.05462 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00389 0.00910 0.03829 0.11960 -0.17188 37 3PX 0.00194 0.00435 0.00481 0.00721 0.01269 38 3PY 0.00130 0.00090 0.01469 0.00285 -0.00676 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00003 -0.00009 -0.00004 0.00308 0.00202 41 4YY -0.00002 -0.00002 0.00096 0.00315 -0.00588 42 4ZZ -0.00012 0.00007 -0.00065 -0.01076 0.01125 43 4XY -0.00002 0.00016 0.00026 -0.00011 -0.00190 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 -0.00399 0.99194 -0.00261 -0.09428 0.00511 47 2S -0.00002 0.04940 0.00631 0.18150 -0.01008 48 2PX -0.00003 -0.00000 -0.00007 0.00003 0.10660 49 2PY -0.00001 0.00022 0.00355 0.05756 -0.00079 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00456 -0.01899 -0.00817 0.11743 -0.00843 52 3PX -0.00021 0.00001 -0.00068 0.00014 0.01898 53 3PY -0.00267 -0.00486 -0.01234 0.00786 0.00057 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00011 -0.00906 0.00004 0.00332 -0.00014 56 4YY 0.00011 -0.00917 0.00031 0.00299 -0.00004 57 4ZZ 0.00009 -0.00937 -0.00006 -0.01071 0.00052 58 4XY 0.00003 -0.00000 -0.00002 0.00002 0.01005 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 -0.09096 -0.03004 -0.00450 -0.09482 -0.10667 62 2S -0.00513 -0.00210 0.00748 0.18380 0.21257 63 2PX 0.00009 0.00031 -0.00283 -0.04966 0.01534 64 2PY -0.00032 0.00011 0.00536 0.02885 0.06047 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00990 0.00909 0.03721 0.11782 0.15999 67 3PX -0.00321 -0.00435 -0.00644 -0.00600 0.01184 68 3PY 0.00338 0.00092 0.01334 0.00201 0.00567 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00063 -0.00010 -0.00001 0.00308 -0.00259 71 4YY 0.00038 -0.00003 0.00085 0.00313 0.00624 72 4ZZ 0.00064 0.00006 -0.00061 -0.01072 -0.01060 73 4XY -0.00005 -0.00016 -0.00030 0.00009 -0.00237 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 0.98871 0.00141 -0.01690 -0.09154 -0.11603 77 2S 0.04933 0.00022 0.03386 0.17690 0.23072 78 2PX -0.00035 0.00000 -0.01684 -0.04937 0.00512 79 2PY -0.00009 0.00003 0.01317 -0.03393 -0.04825 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.01962 -0.00452 -0.01908 0.11670 0.17837 82 3PX 0.00458 0.00233 0.01958 -0.00433 0.00883 83 3PY 0.00239 0.00148 0.03054 -0.00521 -0.00068 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00910 0.00002 0.00146 0.00292 -0.00166 86 4YY -0.00906 0.00007 0.00192 0.00298 0.00577 87 4ZZ -0.00934 0.00003 -0.00168 -0.01041 -0.01149 88 4XY -0.00006 0.00001 -0.00322 0.00045 0.00161 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00046 -0.00009 0.00508 0.03490 0.06936 92 2S 0.00081 -0.00055 -0.00915 0.00267 0.01223 93 8 H 1S 0.00009 0.00005 0.00084 0.03795 0.06487 94 2S 0.00075 0.00079 0.00111 0.00490 0.01273 95 9 H 1S -0.00007 -0.00048 0.00001 0.03734 -0.00304 96 2S -0.00053 0.00089 -0.00421 0.00547 -0.00050 97 10 H 1S 0.00006 0.00005 0.00086 0.03813 -0.06868 98 2S 0.00058 0.00079 0.00073 0.00549 -0.01373 99 11 H 1S -0.00009 -0.00009 0.00651 0.03562 -0.06955 100 2S -0.00051 -0.00056 -0.00645 0.00232 -0.01528 101 12 O 1S -0.00003 -0.00003 -0.20686 0.04009 -0.00144 102 2S -0.00019 -0.00015 0.45210 -0.09268 0.00334 103 2PX 0.00001 -0.00000 -0.07707 0.02455 0.02067 104 2PY 0.00004 0.00002 -0.04690 -0.02712 -0.00758 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00101 0.00102 0.49541 -0.09589 0.00369 107 3PX -0.00018 0.00001 -0.04552 0.01446 0.01048 108 3PY -0.00027 -0.00028 -0.04091 -0.01684 -0.00269 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.00006 -0.00009 0.00643 -0.00446 -0.00132 111 4YY -0.00005 -0.00008 0.01099 0.00244 0.00089 112 4ZZ -0.00013 -0.00009 -0.01456 0.00073 0.00022 113 4XY 0.00001 -0.00000 -0.00870 0.00328 -0.00154 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00006 -0.00001 0.11098 -0.03445 -0.00823 117 2S 0.00011 0.00004 0.00712 -0.00435 -0.00370 11 12 13 14 15 O O O O O Eigenvalues -- -0.73030 -0.60742 -0.59502 -0.52470 -0.48923 1 1 C 1S 0.11690 -0.03226 -0.09190 0.00254 -0.01436 2 2S -0.24424 0.06990 0.20117 -0.00406 0.02673 3 2PX 0.00060 0.20950 -0.07249 -0.01596 0.03310 4 2PY 0.06945 0.03122 0.03267 -0.23289 0.09067 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.17854 0.06383 0.14995 -0.02246 0.05835 7 3PX 0.00780 0.02427 -0.02115 0.00764 -0.00167 8 3PY 0.02057 0.00547 0.01424 -0.05851 -0.02158 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00542 -0.00320 -0.00619 0.00243 -0.01671 11 4YY 0.00729 0.00171 -0.00077 -0.00892 0.01711 12 4ZZ 0.01166 -0.00325 -0.00816 0.00180 -0.00329 13 4XY -0.00135 -0.00603 0.00494 -0.00511 0.00531 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 0.07379 0.09553 0.01189 0.01014 0.03298 17 2S -0.14773 -0.19608 -0.02394 -0.02264 -0.06509 18 2PX -0.05801 0.03098 0.11896 0.16937 0.08578 19 2PY -0.06846 -0.08481 0.15484 -0.03936 -0.17266 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.10523 -0.17464 -0.02428 -0.01930 -0.11388 22 3PX 0.00525 0.01874 0.02707 0.06789 0.00834 23 3PY -0.01329 -0.05623 0.04106 -0.01320 -0.05363 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00742 -0.00309 0.00630 0.00126 -0.00815 26 4YY 0.00574 0.00570 -0.00643 -0.00449 0.00752 27 4ZZ 0.00712 0.00825 0.00094 0.00016 0.00296 28 4XY -0.00378 0.00365 0.00529 -0.00040 0.00544 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 -0.05681 -0.07209 0.07872 0.01635 -0.04519 32 2S 0.11280 0.15034 -0.16361 -0.03483 0.09507 33 2PX 0.05684 0.02564 0.11664 0.16277 0.00436 34 2PY -0.08852 -0.13536 -0.06921 0.04017 0.09522 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.08891 0.11275 -0.13127 -0.04108 0.11282 37 3PX 0.00378 -0.00613 0.05491 0.05713 0.00744 38 3PY -0.01613 -0.05518 -0.00759 0.01840 0.03201 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00788 0.00561 0.00294 -0.00078 0.00083 41 4YY -0.00620 -0.00768 -0.00045 -0.00161 -0.00591 42 4ZZ -0.00568 -0.00582 0.00656 0.00082 -0.00361 43 4XY -0.00504 0.00058 -0.00677 -0.00055 0.00855 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 -0.13020 -0.03183 -0.09171 -0.00938 0.05299 47 2S 0.25867 0.06593 0.19057 0.01989 -0.10905 48 2PX 0.00546 -0.17450 0.06853 -0.03198 0.04909 49 2PY 0.01564 -0.01922 -0.06015 0.11841 0.23209 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.19785 0.05052 0.14917 0.00386 -0.13034 52 3PX 0.00061 -0.03981 0.01837 -0.01174 0.02231 53 3PY -0.01145 -0.01403 -0.04553 0.03566 0.07755 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00269 -0.00192 -0.00686 -0.00540 0.00970 56 4YY 0.00139 0.00112 0.00384 0.00151 -0.00967 57 4ZZ -0.01276 -0.00259 -0.00740 -0.00108 0.00417 58 4XY 0.00047 -0.00846 0.00305 -0.00080 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 -0.06797 0.09957 0.01763 0.02934 -0.05557 62 2S 0.13465 -0.20643 -0.03606 -0.06246 0.11577 63 2PX -0.05507 -0.04405 -0.11092 -0.15341 -0.02175 64 2PY -0.08326 0.05375 -0.15543 0.10015 -0.01229 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.10888 -0.16324 -0.03095 -0.06904 0.14868 67 3PX -0.00495 -0.03406 -0.03498 -0.06323 -0.00265 68 3PY -0.01426 0.03297 -0.04155 0.03435 0.01458 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00764 -0.00195 0.00632 -0.00254 0.00365 71 4YY -0.00560 0.00479 -0.00578 0.00062 -0.00868 72 4ZZ -0.00686 0.00837 0.00164 0.00175 -0.00458 73 4XY 0.00482 0.00424 0.00500 0.00130 -0.00924 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 0.06411 -0.05798 0.07670 -0.01154 0.05820 77 2S -0.12821 0.12052 -0.15890 0.02395 -0.11911 78 2PX 0.06174 -0.04443 -0.11830 -0.13886 -0.12259 79 2PY -0.07608 0.15518 0.07602 -0.05754 -0.10826 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.10094 0.10454 -0.13104 0.01118 -0.17125 82 3PX 0.00138 0.00358 -0.04704 -0.04438 -0.03855 83 3PY -0.01426 0.06138 0.00813 -0.02825 -0.00602 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00795 0.00556 0.00385 0.00148 -0.00697 86 4YY 0.00620 -0.00705 -0.00144 -0.00630 0.00842 87 4ZZ 0.00627 -0.00487 0.00627 -0.00140 0.00457 88 4XY 0.00444 -0.00141 -0.00707 0.00311 -0.00782 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.03716 0.06265 -0.09106 -0.06299 -0.14381 92 2S -0.00370 0.01704 -0.03532 -0.03889 -0.09017 93 8 H 1S 0.04346 -0.10890 -0.02249 -0.11966 0.05031 94 2S 0.01021 -0.03822 -0.00920 -0.06746 0.02686 95 9 H 1S 0.08138 0.03405 0.10209 -0.05017 -0.17845 96 2S 0.01665 0.01191 0.03670 -0.03315 -0.11792 97 10 H 1S 0.03634 0.07865 -0.09451 -0.09658 0.01905 98 2S 0.00789 0.02778 -0.03538 -0.05710 0.00702 99 11 H 1S -0.04404 -0.10896 -0.02270 -0.09240 -0.12531 100 2S -0.00471 -0.04263 -0.01611 -0.05120 -0.09645 101 12 O 1S -0.04236 -0.00165 0.02246 0.00162 -0.02179 102 2S 0.09770 0.00404 -0.05181 -0.00532 0.04467 103 2PX -0.04321 0.09149 0.05887 -0.16327 0.15678 104 2PY 0.08303 -0.07722 -0.16510 0.26560 -0.17692 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.11746 0.00423 -0.07252 -0.00637 0.10709 107 3PX -0.02436 0.05263 0.03082 -0.09151 0.09022 108 3PY 0.04334 -0.03732 -0.08817 0.14032 -0.10385 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00636 -0.00736 -0.00841 0.01460 -0.01639 111 4YY -0.00687 0.00505 0.00945 -0.00917 0.00526 112 4ZZ -0.00081 0.00089 0.00007 -0.00144 -0.00119 113 4XY -0.00577 -0.00122 0.00952 -0.01062 0.00513 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.05768 -0.05635 -0.08240 0.14737 -0.11752 117 2S 0.01419 -0.02885 -0.03817 0.08455 -0.08274 16 17 18 19 20 O O O O O Eigenvalues -- -0.45184 -0.43695 -0.42137 -0.37598 -0.37334 1 1 C 1S 0.04749 0.04236 0.00177 0.00000 -0.02083 2 2S -0.10707 -0.09763 -0.00470 0.00000 0.05270 3 2PX 0.22163 -0.17455 -0.08590 0.00000 0.00459 4 2PY 0.03253 0.18110 -0.02079 0.00000 0.05720 5 2PZ 0.00000 0.00000 0.00000 0.29825 0.00000 6 3S -0.12228 -0.13038 0.00523 0.00000 0.00749 7 3PX 0.03729 -0.02406 0.02873 0.00000 -0.02468 8 3PY 0.01689 0.03817 -0.00137 0.00000 0.03075 9 3PZ 0.00000 0.00000 0.00000 0.16761 0.00000 10 4XX 0.00406 -0.00187 0.00103 0.00000 0.00658 11 4YY 0.00300 0.01175 -0.00070 0.00000 -0.01121 12 4ZZ 0.00286 0.00119 0.00019 0.00000 -0.00025 13 4XY 0.00152 0.00431 0.01363 0.00000 -0.00640 14 4XZ 0.00000 0.00000 0.00000 -0.00032 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00014 0.00000 16 2 C 1S -0.03508 -0.01118 -0.02398 0.00000 0.02770 17 2S 0.07355 0.02056 0.05421 0.00000 -0.05859 18 2PX -0.22068 -0.04410 0.20916 0.00000 -0.01906 19 2PY -0.16210 0.10562 -0.17578 0.00000 0.09706 20 2PZ 0.00000 0.00000 0.00000 0.19770 0.00000 21 3S 0.07585 0.03703 0.10579 0.00000 -0.12199 22 3PX -0.07463 0.01025 0.07809 0.00000 0.00388 23 3PY -0.07649 0.08094 -0.04482 0.00000 0.07697 24 3PZ 0.00000 0.00000 0.00000 0.11855 0.00000 25 4XX -0.00144 -0.00252 -0.01097 0.00000 0.00205 26 4YY 0.00037 0.00314 0.00382 0.00000 0.00175 27 4ZZ -0.00244 -0.00152 -0.00098 0.00000 0.00179 28 4XY -0.01485 -0.00841 0.00375 0.00000 0.00184 29 4XZ 0.00000 0.00000 0.00000 0.00914 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 31 3 C 1S 0.02781 0.00504 -0.01705 0.00000 -0.01630 32 2S -0.05576 -0.00785 0.04069 0.00000 0.02907 33 2PX 0.04647 0.24798 0.19026 0.00000 -0.02189 34 2PY 0.24709 -0.05633 0.17955 0.00000 -0.11202 35 2PZ 0.00000 0.00000 0.00000 0.14895 0.00000 36 3S -0.09051 -0.00217 0.06135 0.00000 0.10216 37 3PX 0.01194 0.06064 0.07002 0.00000 -0.00129 38 3PY 0.07770 0.00561 0.03252 0.00000 0.00292 39 3PZ 0.00000 0.00000 0.00000 0.08098 0.00000 40 4XX -0.00542 0.00059 -0.01225 0.00000 0.01252 41 4YY 0.00451 -0.00369 0.00595 0.00000 -0.01091 42 4ZZ 0.00243 0.00090 -0.00036 0.00000 -0.00180 43 4XY -0.00995 -0.01127 -0.00318 0.00000 0.00526 44 4XZ 0.00000 0.00000 0.00000 0.00489 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00483 0.00000 46 4 C 1S -0.03228 -0.02802 -0.00056 0.00000 -0.00768 47 2S 0.06715 0.06011 0.00046 0.00000 0.02512 48 2PX 0.18648 -0.15977 -0.07501 0.00000 0.11847 49 2PY 0.04872 0.16872 -0.03047 0.00000 0.28019 50 2PZ 0.00000 0.00000 0.00000 0.13104 0.00000 51 3S 0.10060 0.10082 0.00136 0.00000 0.01444 52 3PX 0.07116 -0.05833 0.01791 0.00000 0.04179 53 3PY 0.02357 0.05939 -0.00688 0.00000 0.06820 54 3PZ 0.00000 0.00000 0.00000 0.07664 0.00000 55 4XX -0.00729 -0.00350 -0.00106 0.00000 0.01349 56 4YY 0.00367 -0.00183 0.00161 0.00000 -0.02111 57 4ZZ -0.00251 -0.00180 -0.00016 0.00000 0.00102 58 4XY 0.00296 -0.00290 -0.01241 0.00000 0.00253 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00633 0.00000 61 5 C 1S 0.01736 0.00827 0.02280 0.00000 -0.00708 62 2S -0.03484 -0.01497 -0.05220 0.00000 0.01633 63 2PX -0.21310 -0.07755 0.20775 0.00000 -0.13707 64 2PY -0.09485 0.20741 -0.16687 0.00000 -0.25183 65 2PZ 0.00000 0.00000 0.00000 0.14700 0.00000 66 3S -0.04652 -0.01871 -0.09164 0.00000 0.02252 67 3PX -0.05304 -0.01210 0.07455 0.00000 -0.04477 68 3PY -0.01562 0.08923 -0.03921 0.00000 -0.08977 69 3PZ 0.00000 0.00000 0.00000 0.08183 0.00000 70 4XX -0.00015 -0.00203 0.01069 0.00000 0.01170 71 4YY -0.00089 -0.00043 -0.00388 0.00000 -0.01226 72 4ZZ 0.00160 0.00100 0.00087 0.00000 -0.00005 73 4XY 0.00967 0.00955 -0.00300 0.00000 0.00422 74 4XZ 0.00000 0.00000 0.00000 -0.00494 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00485 0.00000 76 6 C 1S -0.01625 -0.01135 0.01566 0.00000 0.00837 77 2S 0.03146 0.02330 -0.03675 0.00000 -0.02595 78 2PX -0.02015 0.23240 0.20501 0.00000 0.08227 79 2PY 0.14709 -0.15227 0.17249 0.00000 0.25504 80 2PZ 0.00000 0.00000 0.00000 0.19440 0.00000 81 3S 0.05846 -0.00001 -0.07237 0.00000 0.01868 82 3PX -0.03153 0.07461 0.08311 0.00000 0.00521 83 3PY 0.07666 -0.03874 0.02800 0.00000 0.09069 84 3PZ 0.00000 0.00000 0.00000 0.11076 0.00000 85 4XX 0.00060 -0.00472 0.01128 0.00000 0.00875 86 4YY -0.00116 0.00597 -0.00515 0.00000 -0.00250 87 4ZZ -0.00190 -0.00076 0.00058 0.00000 -0.00052 88 4XY 0.00597 0.01298 0.00356 0.00000 0.00736 89 4XZ 0.00000 0.00000 0.00000 -0.00946 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00023 0.00000 91 7 H 1S 0.05048 0.08910 0.14623 0.00000 0.12482 92 2S 0.04185 0.07156 0.13115 0.00000 0.11157 93 8 H 1S -0.10027 -0.11361 0.13962 0.00000 0.01519 94 2S -0.07831 -0.09337 0.13118 0.00000 0.01032 95 9 H 1S 0.00722 -0.07021 0.01989 0.00000 -0.19018 96 2S -0.00027 -0.06646 0.01836 0.00000 -0.19909 97 10 H 1S -0.12747 -0.11999 -0.14126 0.00000 0.07618 98 2S -0.09655 -0.10230 -0.13238 0.00000 0.07443 99 11 H 1S 0.10594 0.06711 -0.14547 0.00000 0.01469 100 2S 0.08086 0.05241 -0.14096 0.00000 0.03300 101 12 O 1S -0.02532 -0.00642 -0.00442 0.00000 0.04506 102 2S 0.05689 0.01153 0.00936 0.00000 -0.09676 103 2PX 0.14954 0.04721 0.01758 0.00000 -0.25691 104 2PY 0.03702 -0.17350 0.03022 0.00000 -0.05167 105 2PZ 0.00000 0.00000 0.00000 0.30528 0.00000 106 3S 0.09525 0.04635 0.01739 0.00000 -0.19901 107 3PX 0.10001 0.01807 0.00778 0.00000 -0.16193 108 3PY 0.02849 -0.10818 0.02348 0.00000 -0.04647 109 3PZ 0.00000 0.00000 0.00000 0.21045 0.00000 110 4XX -0.00798 -0.00705 -0.00067 0.00000 0.01762 111 4YY -0.00198 0.00147 -0.00109 0.00000 0.00312 112 4ZZ 0.00154 -0.00165 -0.00003 0.00000 -0.00068 113 4XY -0.00846 0.01155 -0.00071 0.00000 0.00411 114 4XZ 0.00000 0.00000 0.00000 -0.01096 0.00000 115 4YZ 0.00000 0.00000 0.00000 -0.01075 0.00000 116 13 H 1S -0.04172 -0.07708 -0.00145 0.00000 0.10065 117 2S -0.02848 -0.05456 -0.00788 0.00000 0.09016 21 22 23 24 25 O O O O O Eigenvalues -- -0.35473 -0.32917 -0.31608 -0.24845 -0.22388 1 1 C 1S 0.00491 0.00765 0.00000 0.00000 0.00000 2 2S -0.01513 -0.01669 0.00000 0.00000 0.00000 3 2PX -0.18363 -0.19555 0.00000 0.00000 0.00000 4 2PY 0.08740 -0.15641 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.08238 0.00101 -0.28654 6 3S 0.00804 -0.02764 0.00000 0.00000 0.00000 7 3PX -0.07579 -0.01015 0.00000 0.00000 0.00000 8 3PY -0.01428 0.02308 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.07130 -0.00041 -0.16128 10 4XX -0.00717 0.00810 0.00000 0.00000 0.00000 11 4YY 0.01184 -0.01120 0.00000 0.00000 0.00000 12 4ZZ -0.00103 0.00155 0.00000 0.00000 0.00000 13 4XY 0.00405 0.01943 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00028 -0.01955 -0.00041 15 4YZ 0.00000 0.00000 0.01877 -0.00023 0.02041 16 2 C 1S -0.00245 -0.01839 0.00000 0.00000 0.00000 17 2S 0.01532 0.03617 0.00000 0.00000 0.00000 18 2PX 0.15947 0.16198 0.00000 0.00000 0.00000 19 2PY -0.14703 0.18667 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.08393 0.29849 -0.19826 21 3S -0.04286 0.14562 0.00000 0.00000 0.00000 22 3PX 0.01560 0.08291 0.00000 0.00000 0.00000 23 3PY -0.01698 0.02951 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.05383 0.21909 -0.16094 25 4XX -0.01215 0.00481 0.00000 0.00000 0.00000 26 4YY 0.00485 -0.00756 0.00000 0.00000 0.00000 27 4ZZ 0.00116 -0.00153 0.00000 0.00000 0.00000 28 4XY 0.01769 0.00697 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00026 -0.00073 -0.00974 30 4YZ 0.00000 0.00000 0.00971 -0.00929 -0.00960 31 3 C 1S 0.00389 0.01333 0.00000 0.00000 0.00000 32 2S -0.01374 -0.03153 0.00000 0.00000 0.00000 33 2PX -0.22805 -0.10439 0.00000 0.00000 0.00000 34 2PY 0.17158 -0.14517 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.20255 0.28878 0.12944 36 3S 0.01818 -0.07942 0.00000 0.00000 0.00000 37 3PX -0.07162 -0.02057 0.00000 0.00000 0.00000 38 3PY 0.08995 -0.08040 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.13436 0.20717 0.09643 40 4XX -0.00155 0.01041 0.00000 0.00000 0.00000 41 4YY 0.00577 -0.00493 0.00000 0.00000 0.00000 42 4ZZ -0.00066 0.00026 0.00000 0.00000 0.00000 43 4XY 0.01334 0.01217 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00778 -0.00146 0.00892 45 4YZ 0.00000 0.00000 0.00061 0.01026 -0.01339 46 4 C 1S 0.00229 -0.00210 0.00000 0.00000 0.00000 47 2S -0.00978 0.00722 0.00000 0.00000 0.00000 48 2PX 0.25031 0.10559 0.00000 0.00000 0.00000 49 2PY -0.12977 0.07726 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.24315 -0.00562 0.30335 51 3S 0.00620 -0.00264 0.00000 0.00000 0.00000 52 3PX 0.09161 0.04732 0.00000 0.00000 0.00000 53 3PY -0.03060 0.02394 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 -0.15265 -0.00395 0.23047 55 4XX -0.00793 0.00571 0.00000 0.00000 0.00000 56 4YY 0.01199 -0.00874 0.00000 0.00000 0.00000 57 4ZZ -0.00062 0.00023 0.00000 0.00000 0.00000 58 4XY 0.00969 0.00627 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00001 -0.01792 -0.00035 60 4YZ 0.00000 0.00000 -0.00748 -0.00008 0.00288 61 5 C 1S -0.00065 -0.00523 0.00000 0.00000 0.00000 62 2S 0.01070 0.01148 0.00000 0.00000 0.00000 63 2PX -0.20065 -0.11215 0.00000 0.00000 0.00000 64 2PY 0.08500 -0.07212 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.20243 -0.29463 0.11865 66 3S -0.02928 0.00543 0.00000 0.00000 0.00000 67 3PX -0.04806 -0.03677 0.00000 0.00000 0.00000 68 3PY 0.00381 -0.02787 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 -0.13257 -0.21229 0.08731 70 4XX -0.01311 0.00056 0.00000 0.00000 0.00000 71 4YY 0.00633 -0.00309 0.00000 0.00000 0.00000 72 4ZZ 0.00146 -0.00036 0.00000 0.00000 0.00000 73 4XY 0.01752 0.00781 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00780 -0.00104 -0.00895 75 4YZ 0.00000 0.00000 0.00065 -0.00998 -0.01368 76 6 C 1S -0.00900 0.01294 0.00000 0.00000 0.00000 77 2S 0.01482 -0.03224 0.00000 0.00000 0.00000 78 2PX 0.16813 0.12986 0.00000 0.00000 0.00000 79 2PY -0.10080 0.03422 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 -0.08354 -0.29419 -0.20607 81 3S 0.04757 -0.05923 0.00000 0.00000 0.00000 82 3PX 0.06069 0.01718 0.00000 0.00000 0.00000 83 3PY -0.05172 -0.01424 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 -0.05629 -0.21112 -0.16457 85 4XX -0.00033 0.00924 0.00000 0.00000 0.00000 86 4YY 0.00273 -0.00370 0.00000 0.00000 0.00000 87 4ZZ -0.00097 0.00018 0.00000 0.00000 0.00000 88 4XY 0.01372 0.01279 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 -0.00011 -0.00030 0.01006 90 4YZ 0.00000 0.00000 0.00975 0.00990 -0.00891 91 7 H 1S 0.08196 0.09375 0.00000 0.00000 0.00000 92 2S 0.07279 0.14268 0.00000 0.00000 0.00000 93 8 H 1S -0.16345 -0.04310 0.00000 0.00000 0.00000 94 2S -0.17654 -0.04889 0.00000 0.00000 0.00000 95 9 H 1S 0.09471 -0.06002 0.00000 0.00000 0.00000 96 2S 0.10236 -0.06658 0.00000 0.00000 0.00000 97 10 H 1S 0.07964 0.11433 0.00000 0.00000 0.00000 98 2S 0.08928 0.13317 0.00000 0.00000 0.00000 99 11 H 1S -0.16151 -0.01938 0.00000 0.00000 0.00000 100 2S -0.18234 -0.03793 0.00000 0.00000 0.00000 101 12 O 1S 0.00981 -0.04574 0.00000 0.00000 0.00000 102 2S -0.02319 0.09722 0.00000 0.00000 0.00000 103 2PX -0.12995 0.37052 0.00000 0.00000 0.00000 104 2PY -0.15143 0.25684 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.44688 -0.00721 0.33928 106 3S -0.01705 0.18020 0.00000 0.00000 0.00000 107 3PX -0.09007 0.24911 0.00000 0.00000 0.00000 108 3PY -0.10948 0.20654 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.33076 -0.00476 0.27144 110 4XX 0.00368 -0.01969 0.00000 0.00000 0.00000 111 4YY 0.00132 -0.00622 0.00000 0.00000 0.00000 112 4ZZ -0.00283 0.00296 0.00000 0.00000 0.00000 113 4XY 0.01027 -0.00904 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 -0.01605 -0.00136 -0.01220 115 4YZ 0.00000 0.00000 -0.00880 0.00004 0.00241 116 13 H 1S 0.00513 -0.10231 0.00000 0.00000 0.00000 117 2S -0.01059 -0.09371 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- -0.00783 0.00339 0.04014 0.08488 0.13940 1 1 C 1S 0.00000 0.00000 -0.04183 0.03847 0.01726 2 2S 0.00000 0.00000 0.09093 -0.07724 -0.01552 3 2PX 0.00000 0.00000 0.01400 0.00324 0.02093 4 2PY 0.00000 0.00000 0.22411 -0.15729 -0.18482 5 2PZ -0.01554 0.40481 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.08783 -0.37332 -0.27576 7 3PX 0.00000 0.00000 0.10522 -0.00115 -0.14903 8 3PY 0.00000 0.00000 0.29593 0.00733 -0.15994 9 3PZ -0.01554 0.42989 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00158 -0.01797 -0.00954 11 4YY 0.00000 0.00000 -0.01975 0.03317 0.01576 12 4ZZ 0.00000 0.00000 0.00619 -0.00427 -0.00243 13 4XY 0.00000 0.00000 0.01155 0.00281 0.01022 14 4XZ -0.03077 -0.00098 0.00000 0.00000 0.00000 15 4YZ 0.00013 0.00016 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.01228 0.04172 0.03325 17 2S 0.00000 0.00000 -0.03327 -0.07647 -0.02822 18 2PX 0.00000 0.00000 0.03156 0.14740 0.20687 19 2PY 0.00000 0.00000 -0.02557 -0.07040 -0.12184 20 2PZ 0.31877 -0.14919 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00208 -0.47700 -0.80141 22 3PX 0.00000 0.00000 0.24816 0.45484 0.54751 23 3PY 0.00000 0.00000 0.01489 -0.29658 -0.41380 24 3PZ 0.41420 -0.18787 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.01411 0.01528 0.01164 26 4YY 0.00000 0.00000 0.01266 -0.00573 -0.00903 27 4ZZ 0.00000 0.00000 0.00179 -0.00057 0.00280 28 4XY 0.00000 0.00000 0.00837 -0.01746 -0.00768 29 4XZ -0.00106 0.01948 0.00000 0.00000 0.00000 30 4YZ 0.01747 0.02038 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 -0.01692 0.04110 0.01666 32 2S 0.00000 0.00000 0.04516 -0.06651 -0.01521 33 2PX 0.00000 0.00000 -0.01039 0.11578 0.07819 34 2PY 0.00000 0.00000 0.05509 0.05610 -0.00341 35 2PZ -0.31494 -0.20354 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.09996 -0.66658 -0.46324 37 3PX 0.00000 0.00000 -0.14316 0.19779 0.04723 38 3PY 0.00000 0.00000 0.02241 0.09062 0.16647 39 3PZ -0.40541 -0.26711 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 -0.00191 0.01052 -0.00758 41 4YY 0.00000 0.00000 -0.00212 -0.00535 0.00661 42 4ZZ 0.00000 0.00000 0.00166 0.00095 0.00177 43 4XY 0.00000 0.00000 -0.00131 0.01733 0.00724 44 4XZ 0.00061 0.01777 0.00000 0.00000 0.00000 45 4YZ 0.01741 -0.01802 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.00145 0.03582 -0.03300 47 2S 0.00000 0.00000 -0.00111 -0.06978 0.03479 48 2PX 0.00000 0.00000 0.01440 0.00954 0.02305 49 2PY 0.00000 0.00000 -0.00709 0.10960 -0.17423 50 2PZ -0.00752 0.36410 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.14238 -0.40294 0.71914 52 3PX 0.00000 0.00000 0.01483 -0.00422 -0.14234 53 3PY 0.00000 0.00000 0.03227 0.31292 -0.37031 54 3PZ -0.00898 0.48375 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.00017 -0.01075 0.00753 56 4YY 0.00000 0.00000 0.00220 0.01798 -0.00902 57 4ZZ 0.00000 0.00000 0.00007 -0.00080 -0.00328 58 4XY 0.00000 0.00000 -0.00057 -0.00145 -0.00910 59 4XZ 0.02891 0.00073 0.00000 0.00000 0.00000 60 4YZ 0.00026 -0.01113 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 -0.02292 0.04125 -0.03478 62 2S 0.00000 0.00000 0.05085 -0.06953 0.03629 63 2PX 0.00000 0.00000 0.02385 -0.09328 0.21689 64 2PY 0.00000 0.00000 0.06000 0.03989 -0.14744 65 2PZ 0.32341 -0.18769 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.21191 -0.62734 0.77238 67 3PX 0.00000 0.00000 0.13364 -0.19107 0.53893 68 3PY 0.00000 0.00000 0.07344 0.03901 -0.33494 69 3PZ 0.41159 -0.24555 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 -0.00251 0.01060 -0.00715 71 4YY 0.00000 0.00000 -0.00178 -0.00504 0.00536 72 4ZZ 0.00000 0.00000 0.00051 0.00068 -0.00331 73 4XY 0.00000 0.00000 0.00709 -0.01404 0.01012 74 4XZ 0.00139 -0.01765 0.00000 0.00000 0.00000 75 4YZ -0.01663 -0.01905 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.02053 0.03043 -0.01998 77 2S 0.00000 0.00000 -0.04938 -0.06476 0.02333 78 2PX 0.00000 0.00000 0.07589 -0.08249 0.10357 79 2PY 0.00000 0.00000 -0.03703 -0.04911 0.02722 80 2PZ -0.31108 -0.16788 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 -0.11010 -0.24649 0.46862 82 3PX 0.00000 0.00000 0.02229 -0.26361 0.09902 83 3PY 0.00000 0.00000 0.06858 -0.23906 0.13424 84 3PZ -0.39588 -0.20993 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 -0.01208 0.01666 0.01137 86 4YY 0.00000 0.00000 0.01428 -0.00623 -0.00943 87 4ZZ 0.00000 0.00000 0.00066 -0.00227 -0.00263 88 4XY 0.00000 0.00000 -0.01067 0.01629 -0.00920 89 4XZ 0.00088 -0.01916 0.00000 0.00000 0.00000 90 4YZ -0.01803 0.01958 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 -0.04540 0.06955 -0.00679 92 2S 0.00000 0.00000 -0.10077 0.64923 -0.44783 93 8 H 1S 0.00000 0.00000 -0.03256 0.05622 -0.05081 94 2S 0.00000 0.00000 -0.21613 0.64793 -1.21350 95 9 H 1S 0.00000 0.00000 0.00838 0.05623 -0.03972 96 2S 0.00000 0.00000 -0.00461 0.67846 -0.86618 97 10 H 1S 0.00000 0.00000 -0.01182 0.06518 0.01320 98 2S 0.00000 0.00000 -0.14116 0.73782 0.36698 99 11 H 1S 0.00000 0.00000 -0.04575 0.07296 0.05780 100 2S 0.00000 0.00000 0.14095 0.98152 1.22738 101 12 O 1S 0.00000 0.00000 0.09818 -0.00769 -0.02474 102 2S 0.00000 0.00000 -0.15828 0.04613 0.06348 103 2PX 0.00000 0.00000 0.29374 0.05803 -0.00136 104 2PY 0.00000 0.00000 0.02259 -0.19945 -0.11725 105 2PZ 0.00339 -0.15784 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 -0.98327 -0.06358 0.18358 107 3PX 0.00000 0.00000 0.42762 0.10492 0.01115 108 3PY 0.00000 0.00000 -0.01259 -0.23158 -0.17904 109 3PZ 0.00537 -0.16013 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.01642 0.00976 0.00143 111 4YY 0.00000 0.00000 0.04190 -0.00124 -0.00475 112 4ZZ 0.00000 0.00000 0.03517 0.01077 0.00161 113 4XY 0.00000 0.00000 -0.00585 0.00678 0.00202 114 4XZ -0.00440 0.00579 0.00000 0.00000 0.00000 115 4YZ 0.00043 -0.01156 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.18490 0.01814 -0.01952 117 2S 0.00000 0.00000 1.16264 0.31549 0.01121 31 32 33 34 35 V V V V V Eigenvalues -- 0.14752 0.15066 0.17744 0.18030 0.19194 1 1 C 1S -0.00938 0.00000 -0.04453 -0.00065 0.12052 2 2S -0.00215 0.00000 0.04444 -0.04484 -0.23328 3 2PX 0.02982 0.00000 0.06572 -0.06468 0.05399 4 2PY 0.19161 0.00000 0.06880 0.02707 -0.21248 5 2PZ 0.00000 -0.36009 0.00000 0.00000 0.00000 6 3S 0.33662 0.00000 1.02788 0.73377 -1.04719 7 3PX -0.11644 0.00000 0.06688 -0.02278 0.17584 8 3PY 0.00216 0.00000 -0.26374 -0.55586 -0.63593 9 3PZ 0.00000 -0.48624 0.00000 0.00000 0.00000 10 4XX 0.01720 0.00000 -0.00125 0.01033 0.01251 11 4YY -0.02070 0.00000 -0.00364 -0.00207 0.03188 12 4ZZ 0.00141 0.00000 -0.00130 -0.00574 -0.01455 13 4XY 0.00891 0.00000 0.00718 -0.00599 0.00673 14 4XZ 0.00000 0.00045 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00898 0.00000 0.00000 0.00000 16 2 C 1S -0.01684 0.00000 -0.03513 0.02517 -0.10716 17 2S 0.04342 0.00000 0.08884 0.00667 0.20771 18 2PX 0.01435 0.00000 -0.11217 0.04752 -0.03771 19 2PY 0.02661 0.00000 -0.05077 0.00541 0.07238 20 2PZ 0.00000 0.29040 0.00000 0.00000 0.00000 21 3S 0.01312 0.00000 0.08041 -1.02870 1.27774 22 3PX -0.32430 0.00000 -0.82254 -0.24659 -0.48451 23 3PY 0.03875 0.00000 -0.01254 0.30860 0.50401 24 3PZ 0.00000 0.49962 0.00000 0.00000 0.00000 25 4XX -0.01360 0.00000 0.00263 -0.00607 0.00054 26 4YY 0.00669 0.00000 -0.01592 -0.00009 -0.01665 27 4ZZ 0.00217 0.00000 0.00432 0.00570 0.00093 28 4XY -0.00912 0.00000 0.00260 0.00450 -0.02058 29 4XZ 0.00000 -0.01773 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00735 0.00000 0.00000 0.00000 31 3 C 1S 0.04311 0.00000 0.10141 -0.00047 0.02584 32 2S -0.05797 0.00000 -0.18466 -0.04673 -0.09467 33 2PX 0.21262 0.00000 0.08594 -0.01861 0.03438 34 2PY 0.12395 0.00000 0.10061 0.05075 -0.11149 35 2PZ 0.00000 -0.28326 0.00000 0.00000 0.00000 36 3S -0.78153 0.00000 -1.28146 0.70390 0.18007 37 3PX 0.70122 0.00000 0.69097 0.30881 0.69292 38 3PY 0.28393 0.00000 0.60473 0.50579 -0.18818 39 3PZ 0.00000 -0.49365 0.00000 0.00000 0.00000 40 4XX 0.00657 0.00000 0.00673 0.01285 -0.01016 41 4YY -0.00188 0.00000 0.01237 -0.00260 0.02159 42 4ZZ 0.00261 0.00000 -0.00059 -0.00561 -0.00635 43 4XY 0.00578 0.00000 -0.01586 -0.00370 0.00515 44 4XZ 0.00000 0.01413 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00869 0.00000 0.00000 0.00000 46 4 C 1S 0.03802 0.00000 -0.08456 -0.06594 0.02494 47 2S -0.02975 0.00000 0.15637 0.15121 -0.00098 48 2PX -0.00004 0.00000 -0.06667 0.07058 -0.01903 49 2PY 0.20072 0.00000 -0.08501 -0.05406 -0.06404 50 2PZ 0.00000 0.28419 0.00000 0.00000 0.00000 51 3S -0.97435 0.00000 1.05566 0.41653 -1.03391 52 3PX -0.17496 0.00000 -0.27782 0.29562 -0.08257 53 3PY 0.36003 0.00000 -0.73126 -0.83183 -0.56173 54 3PZ 0.00000 0.49260 0.00000 0.00000 0.00000 55 4XX -0.00698 0.00000 -0.01841 -0.01757 0.00437 56 4YY 0.00646 0.00000 0.00307 -0.00081 -0.01089 57 4ZZ 0.00499 0.00000 0.00097 0.00433 0.00450 58 4XY -0.00512 0.00000 0.01063 -0.01109 0.00576 59 4XZ 0.00000 -0.00022 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.01591 0.00000 0.00000 0.00000 61 5 C 1S -0.02484 0.00000 -0.00119 0.10484 -0.00962 62 2S 0.02345 0.00000 -0.02584 -0.21070 -0.03196 63 2PX 0.06521 0.00000 0.03623 -0.10799 -0.02276 64 2PY 0.00359 0.00000 0.08518 0.07378 -0.09812 65 2PZ 0.00000 -0.28654 0.00000 0.00000 0.00000 66 3S 0.66335 0.00000 0.46640 -1.09661 0.67687 67 3PX -0.02121 0.00000 -0.03500 -0.99633 -0.50923 68 3PY -0.13799 0.00000 0.56952 0.56946 -0.13164 69 3PZ 0.00000 -0.49623 0.00000 0.00000 0.00000 70 4XX 0.00816 0.00000 0.01404 0.00518 -0.00600 71 4YY -0.00696 0.00000 -0.00738 0.01818 0.01183 72 4ZZ -0.00256 0.00000 -0.00326 -0.00320 -0.00625 73 4XY 0.00544 0.00000 0.00577 0.01499 -0.00831 74 4XZ 0.00000 -0.01411 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00917 0.00000 0.00000 0.00000 76 6 C 1S -0.03405 0.00000 0.06588 -0.07540 -0.05155 77 2S 0.04609 0.00000 -0.07681 0.17489 0.12436 78 2PX 0.17897 0.00000 -0.06753 0.14791 -0.04721 79 2PY 0.13884 0.00000 -0.05546 0.00274 0.05302 80 2PZ 0.00000 0.29726 0.00000 0.00000 0.00000 81 3S 0.63947 0.00000 -1.45786 0.46277 0.30693 82 3PX 0.56462 0.00000 -0.01280 1.14541 0.21311 83 3PY 0.48945 0.00000 0.03776 0.25037 0.33528 84 3PZ 0.00000 0.50208 0.00000 0.00000 0.00000 85 4XX -0.01595 0.00000 -0.00187 -0.00189 0.00106 86 4YY 0.01041 0.00000 0.00231 -0.01858 -0.00814 87 4ZZ -0.00075 0.00000 0.00511 0.00527 0.00053 88 4XY -0.00743 0.00000 -0.01023 0.00305 0.01647 89 4XZ 0.00000 0.01713 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00709 0.00000 0.00000 0.00000 91 7 H 1S -0.06305 0.00000 -0.00213 -0.06004 0.01101 92 2S -1.20125 0.00000 0.68684 -1.44944 -0.46018 93 8 H 1S -0.00845 0.00000 0.01726 0.04393 0.02256 94 2S -0.36324 0.00000 0.16075 1.68089 0.07323 95 9 H 1S 0.03417 0.00000 -0.02782 -0.03700 -0.04000 96 2S 0.96682 0.00000 -1.20988 -1.04360 -0.25701 97 10 H 1S 0.04625 0.00000 0.03309 0.02923 0.03207 98 2S 1.29312 0.00000 1.50995 0.27245 0.42455 99 11 H 1S -0.01331 0.00000 -0.04105 -0.01737 -0.01921 100 2S -0.29404 0.00000 -0.82296 0.10765 -1.27348 101 12 O 1S 0.00877 0.00000 0.01736 -0.00623 -0.03151 102 2S -0.03481 0.00000 -0.04928 0.00258 0.06768 103 2PX -0.04078 0.00000 -0.03084 0.05993 0.09354 104 2PY 0.14534 0.00000 0.05265 0.00241 -0.35405 105 2PZ 0.00000 0.09425 0.00000 0.00000 0.00000 106 3S 0.00919 0.00000 -0.08300 0.13832 0.31208 107 3PX -0.06455 0.00000 -0.01053 0.03993 0.16071 108 3PY 0.17459 0.00000 0.09144 -0.07215 -0.59011 109 3PZ 0.00000 0.11822 0.00000 0.00000 0.00000 110 4XX -0.00508 0.00000 -0.00253 -0.00886 0.00046 111 4YY 0.00384 0.00000 0.00304 0.00267 -0.01171 112 4ZZ -0.00567 0.00000 -0.00277 -0.00191 -0.00347 113 4XY -0.00867 0.00000 -0.01001 0.00533 0.00463 114 4XZ 0.00000 -0.00383 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.01364 0.00000 0.00000 0.00000 116 13 H 1S -0.00885 0.00000 0.04558 -0.01953 0.06750 117 2S -0.22181 0.00000 0.02002 0.08701 0.60772 36 37 38 39 40 V V V V V Eigenvalues -- 0.28124 0.29120 0.31723 0.32442 0.48042 1 1 C 1S -0.08470 0.00698 0.06779 -0.01927 -0.01052 2 2S 0.12611 -0.00978 -0.07351 0.00307 0.02333 3 2PX 0.04419 -0.14603 -0.06482 -0.38286 0.28401 4 2PY -0.25295 0.03263 -0.19096 -0.02932 0.00655 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.37374 -0.18012 -1.53811 0.55228 0.34256 7 3PX 0.26926 -0.65924 -0.31459 -1.52835 1.22772 8 3PY -1.35786 0.13824 -0.35299 -0.03729 -0.32743 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01636 0.00170 0.03154 -0.01176 0.00240 11 4YY 0.01369 -0.00027 -0.00637 0.00338 -0.00669 12 4ZZ -0.00317 0.00053 -0.01459 0.00208 0.00124 13 4XY 0.00951 0.01841 -0.00588 -0.03926 -0.06253 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 0.00410 -0.02714 0.03093 0.07556 0.01808 17 2S 0.00961 0.05277 -0.01349 -0.09934 -0.05785 18 2PX -0.13602 0.10307 0.05590 -0.21355 -0.12702 19 2PY -0.04382 -0.18354 0.26697 -0.00662 -0.16651 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.08963 0.28974 -1.18757 -1.86491 -0.14841 22 3PX -0.99627 0.36351 0.27744 -1.05637 0.70191 23 3PY -0.70305 -1.31922 1.18708 -0.23332 1.79594 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.03498 0.00396 -0.00228 0.00318 -0.03643 26 4YY -0.03184 -0.01068 0.01270 0.01125 0.05032 27 4ZZ 0.00053 0.00207 -0.00393 -0.00524 -0.01085 28 4XY 0.01078 0.02415 0.00794 0.03435 -0.01176 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 0.04666 0.07423 -0.00270 0.00239 -0.01021 32 2S -0.05863 -0.08084 -0.01506 0.02451 0.01883 33 2PX -0.10953 -0.20628 -0.17961 0.05725 -0.18677 34 2PY -0.15292 -0.04804 0.18156 0.11118 0.40162 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -1.09821 -2.01865 0.25758 -0.59661 0.34110 37 3PX -0.67024 -0.89711 -1.15915 -0.02067 -0.25841 38 3PY -0.46934 -0.50362 1.51204 0.96702 0.90713 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01388 -0.01221 0.03366 0.00508 -0.03208 41 4YY -0.00674 0.02189 -0.03496 -0.00926 0.02976 42 4ZZ -0.00081 -0.00039 -0.00160 0.00208 0.00195 43 4XY -0.01310 -0.01196 -0.00266 -0.04207 0.01565 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 -0.03994 0.00704 -0.07587 0.00587 0.01047 47 2S 0.05566 -0.00764 0.06100 0.00057 -0.00946 48 2PX 0.00993 -0.19839 -0.05483 -0.25501 0.15903 49 2PY 0.23840 -0.02589 0.12435 0.01395 -0.02385 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.71579 -0.16983 2.36294 -0.28345 -0.34088 52 3PX -0.04135 -1.56292 -0.28439 -1.07301 -1.79300 53 3PY 1.20480 -0.14036 0.84139 0.04281 -0.26393 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00751 0.00083 -0.03502 0.00832 -0.00168 56 4YY -0.01471 0.00029 0.02611 -0.00838 0.00269 57 4ZZ 0.00020 0.00004 -0.00044 0.00037 -0.00113 58 4XY 0.00590 0.04626 0.00106 -0.00923 0.05051 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 0.02857 -0.07975 -0.00778 0.01613 -0.01125 62 2S -0.03048 0.08938 -0.01431 -0.04237 0.00143 63 2PX 0.04906 -0.23692 0.17145 0.01642 -0.21134 64 2PY -0.09484 0.05509 0.12133 -0.21470 -0.37104 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.78435 2.13675 0.54429 0.02808 0.38011 67 3PX 0.44423 -1.09157 1.03496 -0.21970 -0.72886 68 3PY -0.08037 0.43023 1.05022 -1.57570 -0.63197 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.01814 0.00658 0.03218 -0.01381 0.03184 71 4YY -0.01410 -0.01727 -0.03319 0.02041 -0.03004 72 4ZZ -0.00028 0.00075 -0.00162 -0.00233 -0.00004 73 4XY 0.01947 -0.01481 -0.01211 -0.03306 0.01306 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 0.03858 0.01773 0.00487 -0.08485 0.00395 77 2S -0.03464 -0.03909 0.01403 0.09361 0.05047 78 2PX 0.19653 0.08057 -0.11571 -0.12349 -0.10992 79 2PY -0.01638 0.17652 0.27141 -0.11325 0.18599 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.88787 -0.08005 -0.43513 2.26257 -0.58892 82 3PX 1.34734 0.18458 -0.57588 -0.64316 1.18479 83 3PY -0.54229 1.32840 1.20980 -0.44104 -1.47245 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.03276 -0.01068 -0.00021 0.00856 0.03661 86 4YY -0.02429 0.01523 0.00746 -0.02680 -0.04512 87 4ZZ -0.00091 -0.00101 -0.00291 0.00591 0.00759 88 4XY -0.01275 0.02646 0.00453 0.03059 -0.00746 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.02426 0.04811 -0.01351 0.08679 0.04002 92 2S -0.58665 -0.71118 -0.08977 0.19671 -0.10754 93 8 H 1S -0.03401 0.07509 0.10032 0.07426 0.01516 94 2S -0.25923 0.63778 -0.43474 -0.50535 0.09179 95 9 H 1S -0.02879 -0.00292 0.13056 -0.03474 0.01684 96 2S 0.96880 -0.09363 0.24800 0.09348 -0.11559 97 10 H 1S -0.02356 -0.07489 0.05991 -0.11411 -0.02789 98 2S -0.53783 -0.53390 -0.27515 0.52787 0.11773 99 11 H 1S 0.02693 -0.05324 -0.05571 -0.08562 0.00245 100 2S -0.46671 0.79133 -0.15885 -0.33402 -0.12138 101 12 O 1S -0.01348 0.00390 -0.03083 0.00377 -0.01170 102 2S 0.03924 -0.00528 0.01819 0.00808 0.04404 103 2PX 0.05684 -0.04075 0.02345 0.12454 0.11546 104 2PY -0.13276 0.00520 -0.10074 -0.00034 0.07192 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.19945 -0.04507 0.47202 -0.15327 0.09721 107 3PX 0.05852 0.03263 0.05979 0.25110 -0.16162 108 3PY -0.25290 0.02545 -0.33129 0.02545 -0.03524 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.01155 0.00295 -0.00546 -0.00906 -0.00506 111 4YY 0.01503 0.00036 -0.02939 0.00515 0.01548 112 4ZZ 0.00402 0.00029 -0.02152 0.01351 0.01249 113 4XY -0.00771 -0.00900 0.01056 0.02634 0.03959 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.06325 0.02325 -0.01874 -0.06981 -0.18128 117 2S 0.34778 -0.03187 0.06749 0.23271 0.03965 41 42 43 44 45 V V V V V Eigenvalues -- 0.50062 0.52505 0.54060 0.54433 0.58317 1 1 C 1S 0.06709 0.00000 -0.02579 0.00720 0.01447 2 2S -0.29630 0.00000 -0.24289 0.35176 -0.48045 3 2PX -0.01137 0.00000 -0.39618 -0.26940 0.08322 4 2PY -0.04192 0.00000 0.01363 -0.27752 -0.12979 5 2PZ 0.00000 0.39467 0.00000 0.00000 0.00000 6 3S -2.45484 0.00000 0.57081 0.28077 1.21188 7 3PX -0.31798 0.00000 -1.86904 -1.22504 -0.04704 8 3PY 2.92245 0.00000 -0.17840 -0.29655 0.31821 9 3PZ 0.00000 -0.30591 0.00000 0.00000 0.00000 10 4XX -0.03195 0.00000 -0.08061 0.09949 0.00478 11 4YY -0.01252 0.00000 -0.00138 0.01307 -0.02318 12 4ZZ 0.00546 0.00000 0.01751 -0.02385 -0.01465 13 4XY -0.01661 0.00000 -0.04480 -0.02851 0.00014 14 4XZ 0.00000 -0.00059 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00716 0.00000 0.00000 0.00000 16 2 C 1S -0.08858 0.00000 0.03984 0.03579 -0.01538 17 2S -0.02337 0.00000 -0.27122 0.30577 -0.35034 18 2PX 0.04131 0.00000 -0.41802 0.07803 0.10987 19 2PY -0.24905 0.00000 -0.19502 -0.07681 0.22767 20 2PZ 0.00000 0.45824 0.00000 0.00000 0.00000 21 3S 3.25217 0.00000 -0.04845 -0.94681 0.03144 22 3PX 1.91551 0.00000 -0.98210 -1.20563 -0.39706 23 3PY -1.61895 0.00000 -1.51455 -0.79811 -0.16154 24 3PZ 0.00000 -0.32950 0.00000 0.00000 0.00000 25 4XX -0.02573 0.00000 0.02247 0.02253 -0.06832 26 4YY -0.00688 0.00000 -0.00653 0.07447 -0.06944 27 4ZZ 0.01651 0.00000 -0.02435 -0.01991 0.03586 28 4XY 0.02884 0.00000 -0.01561 0.04529 0.00394 29 4XZ 0.00000 0.00901 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00849 0.00000 0.00000 0.00000 31 3 C 1S 0.09490 0.00000 -0.02133 -0.04204 -0.04392 32 2S -0.06934 0.00000 -0.10884 0.34600 -0.23020 33 2PX -0.11246 0.00000 -0.03868 0.26671 0.23548 34 2PY -0.04909 0.00000 -0.03529 0.11509 -0.25575 35 2PZ 0.00000 0.42642 0.00000 0.00000 0.00000 36 3S -3.14288 0.00000 0.38723 0.39616 0.60297 37 3PX -1.77601 0.00000 1.42709 0.99194 -0.01665 38 3PY -1.70021 0.00000 -1.75415 -0.96795 0.47474 39 3PZ 0.00000 -0.30825 0.00000 0.00000 0.00000 40 4XX -0.00750 0.00000 -0.02207 -0.02270 -0.07488 41 4YY 0.01745 0.00000 -0.02087 0.03466 -0.05108 42 4ZZ -0.00813 0.00000 0.00960 0.01776 0.04103 43 4XY -0.01530 0.00000 0.04069 -0.03436 -0.01821 44 4XZ 0.00000 0.01187 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00901 0.00000 0.00000 0.00000 46 4 C 1S -0.09599 0.00000 0.00806 0.02552 0.05280 47 2S 0.12256 0.00000 -0.16504 0.21163 -0.36162 48 2PX 0.10147 0.00000 0.40807 0.27243 -0.05710 49 2PY 0.25301 0.00000 -0.12671 0.11373 -0.18492 50 2PZ 0.00000 0.42155 0.00000 0.00000 0.00000 51 3S 2.77845 0.00000 -0.22557 -0.74688 0.11690 52 3PX 0.23982 0.00000 1.72790 1.13109 0.04476 53 3PY 2.21513 0.00000 -0.16581 -0.62566 -0.35679 54 3PZ 0.00000 -0.29384 0.00000 0.00000 0.00000 55 4XX 0.01568 0.00000 -0.04875 0.07330 0.04362 56 4YY -0.03528 0.00000 0.01762 -0.01780 -0.03077 57 4ZZ 0.01877 0.00000 0.00021 -0.00863 -0.02443 58 4XY 0.00530 0.00000 -0.00310 -0.00267 0.00084 59 4XZ 0.00000 -0.00016 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.01306 0.00000 0.00000 0.00000 61 5 C 1S 0.09929 0.00000 0.00948 -0.02039 -0.05608 62 2S -0.08878 0.00000 -0.22967 0.26611 -0.19092 63 2PX 0.09916 0.00000 0.17995 -0.17028 -0.23523 64 2PY -0.11214 0.00000 -0.05940 0.09795 -0.16241 65 2PZ 0.00000 0.42088 0.00000 0.00000 0.00000 66 3S -3.14198 0.00000 0.47364 0.44881 0.51764 67 3PX 2.16878 0.00000 0.76163 0.44817 -0.04211 68 3PY -0.97204 0.00000 2.02955 1.51010 0.33846 69 3PZ 0.00000 -0.30786 0.00000 0.00000 0.00000 70 4XX 0.00741 0.00000 0.02587 0.01016 -0.08055 71 4YY 0.00700 0.00000 -0.03062 0.02992 -0.06550 72 4ZZ -0.01121 0.00000 -0.01224 0.00230 0.05111 73 4XY 0.02870 0.00000 -0.00975 0.05360 0.01421 74 4XZ 0.00000 -0.01146 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00786 0.00000 0.00000 0.00000 76 6 C 1S -0.09458 0.00000 -0.01139 0.00160 0.00131 77 2S -0.00290 0.00000 -0.22563 0.33058 -0.33690 78 2PX -0.12561 0.00000 0.02283 -0.34792 -0.08762 79 2PY -0.11730 0.00000 0.20423 0.17308 0.29664 80 2PZ 0.00000 0.43376 0.00000 0.00000 0.00000 81 3S 3.17500 0.00000 -0.04507 -0.93193 0.02613 82 3PX -2.09403 0.00000 -0.87777 -0.02735 0.43913 83 3PY -1.20637 0.00000 1.71712 1.32972 -0.29152 84 3PZ 0.00000 -0.30160 0.00000 0.00000 0.00000 85 4XX -0.02006 0.00000 -0.00988 0.00067 -0.05255 86 4YY -0.02303 0.00000 -0.06707 0.03285 -0.04526 87 4ZZ 0.02248 0.00000 0.01554 0.00619 0.02177 88 4XY -0.03434 0.00000 0.03901 -0.02740 -0.00993 89 4XZ 0.00000 -0.00845 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00785 0.00000 0.00000 0.00000 91 7 H 1S -0.26236 0.00000 0.01879 -0.11431 -0.21943 92 2S 1.01797 0.00000 -0.22229 -0.06653 -0.11827 93 8 H 1S 0.02987 0.00000 0.12286 -0.14445 -0.34538 94 2S -0.87489 0.00000 -0.01003 0.33940 0.22039 95 9 H 1S -0.21716 0.00000 0.09353 -0.06824 -0.00396 96 2S 1.02737 0.00000 -0.20080 -0.09067 -0.22224 97 10 H 1S 0.02769 0.00000 0.04014 -0.20699 -0.30618 98 2S -0.88733 0.00000 0.07208 0.40222 0.19943 99 11 H 1S -0.23047 0.00000 0.17208 -0.02122 -0.28799 100 2S 1.06531 0.00000 -0.24156 -0.08852 -0.10841 101 12 O 1S 0.02592 0.00000 0.00405 -0.01254 0.00323 102 2S 0.02483 0.00000 -0.04800 0.03809 0.02193 103 2PX -0.06856 0.00000 0.00521 0.02334 -0.02743 104 2PY -0.02381 0.00000 -0.01003 -0.04965 -0.06258 105 2PZ 0.00000 0.05881 0.00000 0.00000 0.00000 106 3S -0.99705 0.00000 -0.02075 0.09123 -0.32823 107 3PX -0.01106 0.00000 0.18397 0.13530 -0.00499 108 3PY 0.50559 0.00000 0.06214 -0.12284 0.20163 109 3PZ 0.00000 0.01520 0.00000 0.00000 0.00000 110 4XX 0.03581 0.00000 -0.02386 0.00288 0.01810 111 4YY -0.03911 0.00000 -0.01942 -0.00873 -0.04534 112 4ZZ 0.04977 0.00000 0.00292 -0.00255 0.03213 113 4XY 0.02092 0.00000 0.02906 0.01824 0.01089 114 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 115 4YZ 0.00000 -0.00779 0.00000 0.00000 0.00000 116 13 H 1S -0.12078 0.00000 -0.09832 -0.03428 -0.08305 117 2S -0.14720 0.00000 0.16656 0.15047 -0.00341 46 47 48 49 50 V V V V V Eigenvalues -- 0.58618 0.60027 0.60087 0.60486 0.61096 1 1 C 1S -0.04860 0.00000 0.00680 0.00000 -0.02130 2 2S -0.14098 0.00000 0.04784 0.00000 -0.27070 3 2PX 0.17013 0.00000 0.06594 0.00000 0.09638 4 2PY -0.74503 0.00000 0.21098 0.00000 -0.23958 5 2PZ 0.00000 -0.09773 0.00000 -0.47660 0.00000 6 3S 0.40976 0.00000 -0.05575 0.00000 0.17506 7 3PX -0.07698 0.00000 -0.65027 0.00000 0.03316 8 3PY 0.86809 0.00000 -0.34053 0.00000 0.54738 9 3PZ 0.00000 0.08317 0.00000 0.42771 0.00000 10 4XX -0.10369 0.00000 0.01937 0.00000 -0.08083 11 4YY -0.01503 0.00000 -0.00144 0.00000 -0.02175 12 4ZZ 0.03451 0.00000 -0.00569 0.00000 0.02129 13 4XY -0.00039 0.00000 -0.03242 0.00000 0.00991 14 4XZ 0.00000 0.02929 0.00000 -0.00608 0.00000 15 4YZ 0.00000 0.00691 0.00000 0.03079 0.00000 16 2 C 1S 0.03124 0.00000 -0.03915 0.00000 -0.01123 17 2S -0.15130 0.00000 0.21023 0.00000 -0.10749 18 2PX -0.28435 0.00000 -0.06735 0.00000 -0.12101 19 2PY -0.23421 0.00000 -0.48730 0.00000 -0.07167 20 2PZ 0.00000 -0.60012 0.00000 -0.25483 0.00000 21 3S -0.11844 0.00000 -0.23002 0.00000 0.00438 22 3PX 0.17126 0.00000 -0.15699 0.00000 0.33402 23 3PY 0.53142 0.00000 0.02109 0.00000 0.18381 24 3PZ 0.00000 0.61171 0.00000 0.30418 0.00000 25 4XX 0.03009 0.00000 -0.00401 0.00000 0.00124 26 4YY -0.01367 0.00000 -0.03726 0.00000 -0.05344 27 4ZZ -0.01759 0.00000 0.02672 0.00000 0.01220 28 4XY 0.01865 0.00000 -0.00528 0.00000 -0.01107 29 4XZ 0.00000 -0.03181 0.00000 -0.02045 0.00000 30 4YZ 0.00000 0.02968 0.00000 -0.01436 0.00000 31 3 C 1S -0.00251 0.00000 0.06464 0.00000 -0.00985 32 2S 0.00608 0.00000 0.15466 0.00000 0.31410 33 2PX -0.11536 0.00000 0.06116 0.00000 0.28561 34 2PY 0.15987 0.00000 -0.35325 0.00000 -0.32884 35 2PZ 0.00000 -0.43199 0.00000 0.43139 0.00000 36 3S 0.72312 0.00000 -0.00709 0.00000 -0.38774 37 3PX 0.56440 0.00000 0.18554 0.00000 -0.30759 38 3PY 0.17075 0.00000 -0.25522 0.00000 0.72253 39 3PZ 0.00000 0.41586 0.00000 -0.45356 0.00000 40 4XX 0.01559 0.00000 0.06865 0.00000 0.02000 41 4YY 0.02719 0.00000 0.11264 0.00000 0.03305 42 4ZZ -0.01323 0.00000 -0.06456 0.00000 -0.00397 43 4XY -0.05207 0.00000 -0.00209 0.00000 0.01737 44 4XZ 0.00000 -0.01794 0.00000 0.03787 0.00000 45 4YZ 0.00000 -0.03502 0.00000 -0.00737 0.00000 46 4 C 1S -0.00962 0.00000 0.01295 0.00000 0.06053 47 2S -0.00239 0.00000 0.14127 0.00000 0.44929 48 2PX -0.19485 0.00000 -0.46766 0.00000 0.12797 49 2PY 0.09738 0.00000 -0.02328 0.00000 -0.03753 50 2PZ 0.00000 0.14384 0.00000 0.61378 0.00000 51 3S -0.78688 0.00000 0.03840 0.00000 -0.41862 52 3PX 0.15461 0.00000 1.35297 0.00000 -0.39725 53 3PY -0.72684 0.00000 0.21084 0.00000 0.01334 54 3PZ 0.00000 -0.13675 0.00000 -0.59794 0.00000 55 4XX -0.04185 0.00000 0.03453 0.00000 0.11937 56 4YY -0.03773 0.00000 0.04158 0.00000 0.11390 57 4ZZ 0.02929 0.00000 -0.02228 0.00000 -0.06957 58 4XY 0.00469 0.00000 0.01612 0.00000 -0.00580 59 4XZ 0.00000 0.02872 0.00000 -0.00730 0.00000 60 4YZ 0.00000 0.01028 0.00000 0.04512 0.00000 61 5 C 1S -0.04069 0.00000 -0.04265 0.00000 0.01667 62 2S 0.05590 0.00000 0.05033 0.00000 0.43433 63 2PX 0.09585 0.00000 -0.08161 0.00000 -0.26449 64 2PY 0.37249 0.00000 0.09132 0.00000 -0.34159 65 2PZ 0.00000 0.58156 0.00000 0.17111 0.00000 66 3S 0.53323 0.00000 -0.52195 0.00000 -0.33569 67 3PX -0.69146 0.00000 0.51821 0.00000 0.04378 68 3PY -0.19764 0.00000 0.46533 0.00000 0.38059 69 3PZ 0.00000 -0.57346 0.00000 -0.18081 0.00000 70 4XX -0.01521 0.00000 -0.03215 0.00000 0.05945 71 4YY -0.02296 0.00000 -0.07442 0.00000 0.08616 72 4ZZ 0.02100 0.00000 0.04368 0.00000 -0.03432 73 4XY 0.03826 0.00000 -0.04122 0.00000 -0.00553 74 4XZ 0.00000 -0.03238 0.00000 -0.02555 0.00000 75 4YZ 0.00000 0.02852 0.00000 -0.02115 0.00000 76 6 C 1S 0.06697 0.00000 0.01073 0.00000 -0.00592 77 2S -0.18411 0.00000 -0.01902 0.00000 0.03165 78 2PX 0.33034 0.00000 -0.17556 0.00000 0.22827 79 2PY -0.01911 0.00000 0.44198 0.00000 -0.30590 80 2PZ 0.00000 0.44653 0.00000 -0.45874 0.00000 81 3S -0.02349 0.00000 0.00285 0.00000 -0.05377 82 3PX -0.04492 0.00000 -0.08214 0.00000 -0.29444 83 3PY 0.13802 0.00000 -0.05900 0.00000 0.18247 84 3PZ 0.00000 -0.43050 0.00000 0.49042 0.00000 85 4XX 0.05227 0.00000 -0.00264 0.00000 0.03038 86 4YY 0.03867 0.00000 0.02658 0.00000 -0.03770 87 4ZZ -0.04663 0.00000 -0.00949 0.00000 0.00255 88 4XY -0.03193 0.00000 0.01617 0.00000 -0.00046 89 4XZ 0.00000 -0.02046 0.00000 0.03171 0.00000 90 4YZ 0.00000 -0.03307 0.00000 0.00008 0.00000 91 7 H 1S 0.11011 0.00000 0.11458 0.00000 -0.00670 92 2S -0.15351 0.00000 -0.01332 0.00000 0.01626 93 8 H 1S -0.16893 0.00000 -0.13334 0.00000 0.24637 94 2S 0.38441 0.00000 -0.09037 0.00000 0.15040 95 9 H 1S -0.15870 0.00000 0.15055 0.00000 0.42831 96 2S -0.25084 0.00000 0.07483 0.00000 -0.02776 97 10 H 1S -0.02190 0.00000 0.34278 0.00000 0.09864 98 2S 0.34962 0.00000 -0.07089 0.00000 0.12407 99 11 H 1S -0.00945 0.00000 -0.09198 0.00000 -0.04663 100 2S -0.13610 0.00000 0.02854 0.00000 0.01082 101 12 O 1S -0.00307 0.00000 -0.00682 0.00000 0.00608 102 2S -0.00773 0.00000 0.05025 0.00000 -0.05857 103 2PX -0.07114 0.00000 0.08479 0.00000 -0.07084 104 2PY -0.05333 0.00000 0.08199 0.00000 -0.02744 105 2PZ 0.00000 -0.03381 0.00000 -0.14445 0.00000 106 3S -0.34949 0.00000 0.06162 0.00000 -0.18140 107 3PX -0.00753 0.00000 0.03589 0.00000 -0.00389 108 3PY 0.20281 0.00000 -0.07301 0.00000 0.17200 109 3PZ 0.00000 0.01008 0.00000 0.03330 0.00000 110 4XX 0.01160 0.00000 -0.01610 0.00000 -0.00170 111 4YY -0.10700 0.00000 0.04497 0.00000 -0.06492 112 4ZZ 0.03832 0.00000 0.01368 0.00000 0.01035 113 4XY 0.02731 0.00000 0.04127 0.00000 0.00142 114 4XZ 0.00000 -0.01117 0.00000 0.00248 0.00000 115 4YZ 0.00000 0.00042 0.00000 0.00174 0.00000 116 13 H 1S -0.18467 0.00000 -0.19940 0.00000 -0.04564 117 2S -0.03208 0.00000 0.19628 0.00000 -0.08632 51 52 53 54 55 V V V V V Eigenvalues -- 0.62202 0.66048 0.67146 0.75329 0.76673 1 1 C 1S -0.00394 0.00000 0.00000 0.00000 -0.01303 2 2S -0.08729 0.00000 0.00000 0.00000 0.01243 3 2PX -0.43690 0.00000 0.00000 0.00000 -0.08688 4 2PY -0.11947 0.00000 0.00000 0.00000 -0.02604 5 2PZ 0.00000 -0.00114 -0.57328 -0.56357 0.00000 6 3S 0.00687 0.00000 0.00000 0.00000 -0.50919 7 3PX 1.33689 0.00000 0.00000 0.00000 0.20292 8 3PY 0.30904 0.00000 0.00000 0.00000 -1.35993 9 3PZ 0.00000 -0.00462 0.91528 1.39533 0.00000 10 4XX -0.02267 0.00000 0.00000 0.00000 -0.03769 11 4YY -0.00052 0.00000 0.00000 0.00000 -0.05505 12 4ZZ 0.00542 0.00000 0.00000 0.00000 0.02860 13 4XY 0.00097 0.00000 0.00000 0.00000 0.00777 14 4XZ 0.00000 -0.01924 -0.00097 -0.00023 0.00000 15 4YZ 0.00000 0.00082 -0.00012 -0.01813 0.00000 16 2 C 1S 0.04333 0.00000 0.00000 0.00000 0.00274 17 2S 0.28671 0.00000 0.00000 0.00000 -0.26578 18 2PX -0.04936 0.00000 0.00000 0.00000 -0.04079 19 2PY -0.01087 0.00000 0.00000 0.00000 -0.46256 20 2PZ 0.00000 0.52176 0.21973 0.43858 0.00000 21 3S -0.02849 0.00000 0.00000 0.00000 -0.63839 22 3PX 0.53336 0.00000 0.00000 0.00000 -0.51420 23 3PY 0.52531 0.00000 0.00000 0.00000 1.96088 24 3PZ 0.00000 -0.86050 -0.35084 -1.19552 0.00000 25 4XX 0.09952 0.00000 0.00000 0.00000 -0.03606 26 4YY 0.07355 0.00000 0.00000 0.00000 -0.05281 27 4ZZ -0.05239 0.00000 0.00000 0.00000 0.01164 28 4XY 0.00348 0.00000 0.00000 0.00000 0.03770 29 4XZ 0.00000 0.01554 0.00425 0.01200 0.00000 30 4YZ 0.00000 0.00347 -0.01698 -0.00149 0.00000 31 3 C 1S 0.01704 0.00000 0.00000 0.00000 -0.00571 32 2S 0.35664 0.00000 0.00000 0.00000 -0.12927 33 2PX -0.07598 0.00000 0.00000 0.00000 -0.03570 34 2PY 0.26983 0.00000 0.00000 0.00000 -0.16999 35 2PZ 0.00000 -0.56265 0.37682 -0.36579 0.00000 36 3S -0.33004 0.00000 0.00000 0.00000 1.83492 37 3PX -0.12920 0.00000 0.00000 0.00000 0.52988 38 3PY 0.24391 0.00000 0.00000 0.00000 1.04085 39 3PZ 0.00000 0.91470 -0.65229 1.03432 0.00000 40 4XX 0.08069 0.00000 0.00000 0.00000 -0.03116 41 4YY 0.04239 0.00000 0.00000 0.00000 0.05400 42 4ZZ -0.02870 0.00000 0.00000 0.00000 -0.01113 43 4XY -0.00793 0.00000 0.00000 0.00000 -0.03208 44 4XZ 0.00000 -0.01561 -0.00026 0.00171 0.00000 45 4YZ 0.00000 0.00151 0.01600 -0.00281 0.00000 46 4 C 1S 0.00924 0.00000 0.00000 0.00000 0.00053 47 2S 0.03824 0.00000 0.00000 0.00000 0.02490 48 2PX -0.38384 0.00000 0.00000 0.00000 0.03512 49 2PY -0.00543 0.00000 0.00000 0.00000 0.14488 50 2PZ 0.00000 0.04299 -0.65354 0.37998 0.00000 51 3S -0.02839 0.00000 0.00000 0.00000 -0.33073 52 3PX -0.10764 0.00000 0.00000 0.00000 0.15423 53 3PY -0.03294 0.00000 0.00000 0.00000 -0.89187 54 3PZ 0.00000 -0.06737 1.13342 -1.02075 0.00000 55 4XX 0.01675 0.00000 0.00000 0.00000 0.01705 56 4YY 0.00947 0.00000 0.00000 0.00000 -0.04221 57 4ZZ -0.00861 0.00000 0.00000 0.00000 0.01139 58 4XY 0.02449 0.00000 0.00000 0.00000 0.00069 59 4XZ 0.00000 0.02164 0.00077 0.00003 0.00000 60 4YZ 0.00000 0.00165 -0.01043 0.00545 0.00000 61 5 C 1S -0.02354 0.00000 0.00000 0.00000 -0.00316 62 2S -0.28067 0.00000 0.00000 0.00000 -0.09595 63 2PX -0.16376 0.00000 0.00000 0.00000 0.03620 64 2PY -0.35134 0.00000 0.00000 0.00000 -0.06110 65 2PZ 0.00000 0.53531 0.42035 -0.37142 0.00000 66 3S 0.27628 0.00000 0.00000 0.00000 1.31356 67 3PX -0.06608 0.00000 0.00000 0.00000 -0.27985 68 3PY -0.07340 0.00000 0.00000 0.00000 0.95760 69 3PZ 0.00000 -0.85695 -0.72230 1.04661 0.00000 70 4XX -0.08164 0.00000 0.00000 0.00000 -0.00170 71 4YY -0.03366 0.00000 0.00000 0.00000 0.02240 72 4ZZ 0.03057 0.00000 0.00000 0.00000 -0.00860 73 4XY 0.00116 0.00000 0.00000 0.00000 0.01386 74 4XZ 0.00000 -0.01759 -0.00108 -0.00165 0.00000 75 4YZ 0.00000 -0.00338 0.01614 -0.00272 0.00000 76 6 C 1S -0.04189 0.00000 0.00000 0.00000 0.00243 77 2S -0.38220 0.00000 0.00000 0.00000 -0.14337 78 2PX 0.04583 0.00000 0.00000 0.00000 -0.08193 79 2PY -0.03572 0.00000 0.00000 0.00000 -0.19059 80 2PZ 0.00000 -0.55511 0.18059 0.45208 0.00000 81 3S 0.20850 0.00000 0.00000 0.00000 -0.88085 82 3PX 0.28595 0.00000 0.00000 0.00000 0.50721 83 3PY -0.49639 0.00000 0.00000 0.00000 1.33212 84 3PZ 0.00000 0.88968 -0.28528 -1.21608 0.00000 85 4XX -0.09404 0.00000 0.00000 0.00000 -0.00883 86 4YY -0.09452 0.00000 0.00000 0.00000 -0.04080 87 4ZZ 0.05271 0.00000 0.00000 0.00000 0.00577 88 4XY -0.00193 0.00000 0.00000 0.00000 0.00329 89 4XZ 0.00000 0.01742 -0.00295 -0.01243 0.00000 90 4YZ 0.00000 -0.00248 -0.01753 -0.00185 0.00000 91 7 H 1S -0.36124 0.00000 0.00000 0.00000 0.00208 92 2S 0.02080 0.00000 0.00000 0.00000 -0.52977 93 8 H 1S -0.21709 0.00000 0.00000 0.00000 -0.05943 94 2S 0.03388 0.00000 0.00000 0.00000 0.25006 95 9 H 1S 0.04133 0.00000 0.00000 0.00000 -0.08597 96 2S -0.02044 0.00000 0.00000 0.00000 -0.27765 97 10 H 1S 0.20198 0.00000 0.00000 0.00000 -0.12690 98 2S 0.05344 0.00000 0.00000 0.00000 0.43108 99 11 H 1S 0.32467 0.00000 0.00000 0.00000 -0.15758 100 2S 0.03250 0.00000 0.00000 0.00000 -0.56790 101 12 O 1S 0.00775 0.00000 0.00000 0.00000 -0.00794 102 2S -0.06637 0.00000 0.00000 0.00000 -0.04745 103 2PX -0.06843 0.00000 0.00000 0.00000 0.49322 104 2PY -0.07265 0.00000 0.00000 0.00000 0.18489 105 2PZ 0.00000 0.00485 -0.14688 -0.16867 0.00000 106 3S -0.03277 0.00000 0.00000 0.00000 0.85117 107 3PX -0.09977 0.00000 0.00000 0.00000 -0.29593 108 3PY 0.09013 0.00000 0.00000 0.00000 -0.66732 109 3PZ 0.00000 -0.00298 -0.01780 -0.04945 0.00000 110 4XX 0.00792 0.00000 0.00000 0.00000 0.10675 111 4YY -0.04073 0.00000 0.00000 0.00000 -0.00028 112 4ZZ -0.01797 0.00000 0.00000 0.00000 -0.08472 113 4XY -0.02068 0.00000 0.00000 0.00000 -0.06995 114 4XZ 0.00000 0.02226 0.00147 0.00078 0.00000 115 4YZ 0.00000 -0.00060 0.00910 0.00675 0.00000 116 13 H 1S 0.17153 0.00000 0.00000 0.00000 0.75639 117 2S -0.17769 0.00000 0.00000 0.00000 -0.73110 56 57 58 59 60 V V V V V Eigenvalues -- 0.82038 0.83509 0.84845 0.86413 0.87550 1 1 C 1S 0.00142 0.00135 -0.00687 -0.00014 -0.00438 2 2S -0.03401 -0.05425 0.05580 0.31151 -0.65748 3 2PX -0.02024 -0.06255 0.00990 0.03868 0.05909 4 2PY -0.16911 0.01110 0.05984 0.00863 -0.00636 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -1.42632 0.43053 -0.42180 -1.62634 3.20764 7 3PX 0.18271 0.17111 -0.13162 -0.42914 -0.28772 8 3PY 2.39453 -0.04682 -1.37704 -0.21115 0.32233 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00304 0.00114 -0.03524 0.00296 -0.01276 11 4YY -0.03952 0.01511 0.01955 -0.02741 0.03226 12 4ZZ 0.01625 -0.00939 0.00042 0.02339 -0.03483 13 4XY 0.00030 0.05785 0.00377 0.00541 -0.01794 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 -0.00980 0.02918 0.02121 -0.01596 -0.00509 17 2S -0.04616 -0.11677 -0.11043 0.46328 -0.03199 18 2PX -0.26150 0.52580 0.21593 -0.48104 0.17829 19 2PY 0.22133 -0.29752 -0.29960 0.19483 0.20510 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 2.44716 -0.49202 -0.38680 -1.01686 0.16369 22 3PX 1.97509 -1.85491 -0.63020 1.05538 -0.96572 23 3PY -1.76283 1.31756 1.33685 -0.27666 -1.45452 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00106 0.04784 0.03546 -0.01980 -0.06644 26 4YY 0.05599 -0.05617 -0.01203 0.04005 0.02718 27 4ZZ -0.01397 -0.02982 -0.03519 0.04680 0.01599 28 4XY -0.00319 -0.02934 -0.06871 0.09085 0.00687 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 0.01895 -0.03037 0.00359 -0.01873 -0.00637 32 2S 0.05513 0.06637 -0.07738 0.23178 0.48703 33 2PX 0.38484 -0.50059 0.24896 -0.23751 -0.48183 34 2PY 0.29296 -0.29347 0.00653 -0.13523 0.00112 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -2.62890 0.71461 0.14708 -0.24775 -1.23290 37 3PX -2.32364 1.87376 -1.31015 0.44014 1.80147 38 3PY -1.88134 1.26477 0.46013 0.18464 -0.88080 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.02406 -0.04890 -0.06922 -0.04585 0.02528 41 4YY -0.03546 0.04944 0.04406 0.02860 0.01848 42 4ZZ 0.00873 0.02746 -0.00029 0.03946 0.02822 43 4XY 0.03012 -0.02780 0.01839 -0.08887 -0.04670 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 -0.01661 -0.00104 -0.04016 0.00301 -0.00720 47 2S 0.00200 0.02226 0.11814 -0.15968 0.42277 48 2PX 0.00003 0.02762 0.01380 -0.06791 -0.11583 49 2PY -0.53349 0.00411 -0.72821 0.03555 -0.16927 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 2.05288 -0.23619 1.05638 0.90602 -1.91373 52 3PX 0.07344 0.09732 -0.10440 0.66050 0.78125 53 3PY 3.21246 -0.11481 2.43879 0.10869 0.09918 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.02674 -0.00068 0.10212 -0.00250 0.02260 56 4YY 0.05132 -0.00488 -0.12597 0.00006 -0.00189 57 4ZZ -0.01534 0.00346 0.05204 -0.00973 0.02397 58 4XY 0.00473 0.06454 -0.00390 0.02666 0.01665 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 0.02092 0.02830 0.00189 0.02083 0.00462 62 2S 0.08669 -0.02729 -0.07617 -0.50312 0.16164 63 2PX -0.42978 -0.40561 -0.19813 -0.53915 0.10703 64 2PY 0.35111 0.25415 -0.01695 0.15159 0.01519 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -3.00446 -0.66996 0.33339 1.02949 -0.69573 67 3PX 2.52674 1.41357 1.13967 1.78352 -0.64712 68 3PY -2.04796 -1.15750 0.47456 0.15296 -0.01124 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00549 0.05508 -0.08061 0.00942 0.04435 71 4YY -0.05350 -0.04555 0.05351 -0.03259 0.00006 72 4ZZ 0.00842 -0.02672 0.00317 -0.04557 -0.01093 73 4XY -0.04235 -0.03046 -0.00274 -0.07877 -0.05433 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 -0.00877 -0.02591 0.01710 0.00725 0.02331 77 2S 0.10731 0.11816 -0.19736 -0.37707 -0.20635 78 2PX 0.23818 0.37678 -0.15672 -0.04070 -0.59559 79 2PY 0.39852 0.28655 -0.37353 -0.26962 -0.03297 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 2.17327 0.30504 -0.16428 0.87047 0.32354 82 3PX -1.97536 -1.33788 0.49395 -0.36224 1.73644 83 3PY -2.32563 -1.34625 1.59074 1.14219 -0.30787 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.02826 -0.04350 0.00751 0.02409 0.03790 86 4YY 0.06784 0.05072 -0.01410 -0.03792 -0.02183 87 4ZZ -0.01921 0.02408 -0.02614 -0.02834 -0.04566 88 4XY 0.02112 -0.01553 0.04880 0.04605 0.09013 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.01029 -0.27879 0.17303 0.11116 0.47692 92 2S 1.27608 1.31209 -0.96547 -0.56162 -1.34223 93 8 H 1S 0.24782 0.33446 0.00015 0.34734 0.08646 94 2S -1.59114 -1.29907 -0.40654 -1.47028 0.23755 95 9 H 1S -0.10373 -0.00134 -0.56402 0.00969 -0.08930 96 2S 1.48817 -0.01925 1.95759 -0.09320 0.46399 97 10 H 1S 0.20157 -0.35293 0.04054 -0.31716 -0.17649 98 2S -1.42044 1.55605 -0.54461 0.77420 1.09421 99 11 H 1S -0.06591 0.37512 0.26371 -0.39547 0.00693 100 2S 1.18720 -1.61245 -1.05981 1.24269 0.07740 101 12 O 1S 0.02175 -0.00009 -0.01861 -0.00791 0.01739 102 2S -0.07075 -0.06063 0.00843 0.22027 -0.29483 103 2PX 0.25577 0.01730 -0.13541 -0.12948 0.04522 104 2PY -0.12573 -0.04530 0.14580 0.17613 -0.27656 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.58053 0.06731 0.54979 -0.11837 -0.01071 107 3PX -0.22701 -0.02683 0.13547 0.16981 -0.06638 108 3PY 0.42812 0.10518 -0.45159 -0.42653 0.71319 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.03426 -0.02705 -0.02551 0.05387 -0.06820 111 4YY -0.05546 -0.02209 0.01981 0.08988 -0.13163 112 4ZZ 0.00142 -0.01197 -0.01818 0.04470 -0.04376 113 4XY -0.03740 0.01509 0.02455 -0.01427 -0.03340 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.42766 -0.04411 -0.25548 -0.12677 0.23015 117 2S -0.64367 0.00106 0.42197 0.33320 -0.52569 61 62 63 64 65 V V V V V Eigenvalues -- 0.92065 0.92443 0.94179 0.95791 0.97866 1 1 C 1S 0.01066 -0.02099 0.02136 0.00000 0.00087 2 2S 0.33893 -0.34780 0.37989 0.00000 -0.00041 3 2PX 0.07421 0.00207 0.08273 0.00000 -0.64343 4 2PY -0.07876 -0.04141 -0.13864 0.00000 -0.00923 5 2PZ 0.00000 0.00000 0.00000 0.27697 0.00000 6 3S -1.15474 1.65589 -1.36088 0.00000 -0.00433 7 3PX -1.10865 0.20501 0.12037 0.00000 5.11765 8 3PY 0.20685 -0.75998 1.09284 0.00000 0.10625 9 3PZ 0.00000 0.00000 0.00000 -0.84942 0.00000 10 4XX 0.00831 -0.01812 0.02041 0.00000 -0.00355 11 4YY 0.06961 -0.03767 0.10125 0.00000 0.01581 12 4ZZ -0.02496 0.00494 -0.04598 0.00000 -0.00287 13 4XY -0.01859 0.00512 -0.01732 0.00000 -0.07897 14 4XZ 0.00000 0.00000 0.00000 -0.00159 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.06410 0.00000 16 2 C 1S -0.00720 0.00222 0.00756 0.00000 -0.00861 17 2S -0.30688 -0.16485 0.68031 0.00000 -0.09918 18 2PX 0.09424 0.33403 -0.11647 0.00000 -0.39034 19 2PY -0.08033 -0.13736 -0.20488 0.00000 -0.27761 20 2PZ 0.00000 0.00000 0.00000 -0.00812 0.00000 21 3S 0.94967 -0.06969 -2.10597 0.00000 0.82008 22 3PX -0.45758 -0.87002 1.30732 0.00000 2.78833 23 3PY -0.59431 0.36586 1.19411 0.00000 3.34335 24 3PZ 0.00000 0.00000 0.00000 0.29249 0.00000 25 4XX -0.02598 -0.00507 0.11299 0.00000 0.04271 26 4YY -0.02552 -0.01387 0.00607 0.00000 -0.08309 27 4ZZ -0.00250 -0.02066 -0.01835 0.00000 0.02971 28 4XY 0.00517 -0.04909 -0.03153 0.00000 0.05810 29 4XZ 0.00000 0.00000 0.00000 -0.05899 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00592 0.00000 31 3 C 1S -0.00880 0.00635 0.00721 0.00000 -0.02346 32 2S -0.66691 -0.16447 0.26152 0.00000 -0.77461 33 2PX -0.04339 0.37850 0.13533 0.00000 0.03303 34 2PY 0.22600 0.16842 -0.55567 0.00000 -0.24617 35 2PZ 0.00000 0.00000 0.00000 -0.02390 0.00000 36 3S 2.24877 0.29322 -1.45615 0.00000 2.51819 37 3PX 0.94801 -0.62623 -1.53455 0.00000 -1.21433 38 3PY -1.77641 0.17064 2.95094 0.00000 2.42536 39 3PZ 0.00000 0.00000 0.00000 -0.07070 0.00000 40 4XX -0.04098 0.04255 -0.04148 0.00000 -0.11538 41 4YY -0.05924 -0.02177 0.06422 0.00000 -0.03411 42 4ZZ 0.00144 -0.04268 0.00926 0.00000 0.03205 43 4XY -0.03235 0.08801 0.05873 0.00000 -0.04129 44 4XZ 0.00000 0.00000 0.00000 -0.02431 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00566 0.00000 46 4 C 1S -0.00727 0.00465 -0.01537 0.00000 -0.00222 47 2S -0.57609 -0.30460 -0.64578 0.00000 -0.07443 48 2PX -0.52165 0.16975 0.40212 0.00000 -0.01389 49 2PY 0.13783 0.43967 -0.04394 0.00000 0.00647 50 2PZ 0.00000 0.00000 0.00000 -0.03834 0.00000 51 3S 1.78343 0.23772 2.20843 0.00000 0.27535 52 3PX 3.58359 -1.15948 -2.86912 0.00000 -1.36284 53 3PY -0.21082 -0.79709 0.18629 0.00000 -0.00140 54 3PZ 0.00000 0.00000 0.00000 0.11713 0.00000 55 4XX -0.03969 -0.08678 -0.01816 0.00000 -0.00159 56 4YY -0.04318 0.07499 -0.09356 0.00000 -0.01144 57 4ZZ -0.00513 -0.03869 0.01469 0.00000 0.00176 58 4XY 0.07503 -0.02584 -0.06095 0.00000 0.02339 59 4XZ 0.00000 0.00000 0.00000 -0.00036 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.02240 0.00000 61 5 C 1S 0.00235 0.00137 -0.01561 0.00000 0.02241 62 2S 0.02785 -0.47871 -0.64380 0.00000 0.73503 63 2PX -0.37978 -0.26163 0.10465 0.00000 0.00693 64 2PY -0.45760 0.39109 -0.03224 0.00000 0.20186 65 2PZ 0.00000 0.00000 0.00000 -0.02146 0.00000 66 3S -0.49272 1.49662 1.94010 0.00000 -2.41313 67 3PX 2.07013 -0.30372 -0.56379 0.00000 -1.07238 68 3PY 3.26390 -1.37059 -0.73947 0.00000 -2.16995 69 3PZ 0.00000 0.00000 0.00000 -0.07751 0.00000 70 4XX -0.03513 0.03421 -0.08059 0.00000 0.10364 71 4YY 0.04661 -0.05951 -0.04504 0.00000 0.03694 72 4ZZ -0.01265 -0.03997 0.02263 0.00000 -0.02978 73 4XY -0.08365 -0.05321 0.03831 0.00000 -0.04460 74 4XZ 0.00000 0.00000 0.00000 0.02442 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00630 0.00000 76 6 C 1S 0.01293 -0.00195 0.00427 0.00000 0.01113 77 2S 0.64600 -0.52954 0.19966 0.00000 0.17103 78 2PX 0.02302 -0.40082 -0.03995 0.00000 -0.39958 79 2PY -0.25900 -0.13089 -0.02425 0.00000 0.23747 80 2PZ 0.00000 0.00000 0.00000 -0.01526 0.00000 81 3S -2.05195 1.06450 0.27447 0.00000 -1.06421 82 3PX -1.09284 1.39230 -0.24173 0.00000 2.68930 83 3PY 2.07398 -0.20713 -0.25681 0.00000 -3.19418 84 3PZ 0.00000 0.00000 0.00000 0.30532 0.00000 85 4XX 0.14508 -0.05289 0.08304 0.00000 -0.02783 86 4YY -0.01089 -0.02835 -0.01737 0.00000 0.08012 87 4ZZ -0.03250 -0.01557 -0.02186 0.00000 -0.03200 88 4XY 0.03899 0.03787 -0.00295 0.00000 0.06700 89 4XZ 0.00000 0.00000 0.00000 0.05977 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00573 0.00000 91 7 H 1S 0.19860 0.21376 0.16676 0.00000 -0.02434 92 2S -0.02314 -1.05486 0.03371 0.00000 -0.43243 93 8 H 1S 0.10342 0.32546 -0.09444 0.00000 0.10686 94 2S -0.20878 -0.92925 -0.06514 0.00000 0.11682 95 9 H 1S 0.09611 0.32233 -0.00753 0.00000 -0.00421 96 2S -0.48678 -0.97496 -0.16158 0.00000 -0.03444 97 10 H 1S 0.05361 0.33453 0.01587 0.00000 -0.10295 98 2S -0.38621 -0.80969 0.31265 0.00000 -0.12751 99 11 H 1S 0.04803 0.22453 0.10062 0.00000 0.07101 100 2S -0.22058 -0.82455 0.52250 0.00000 0.42375 101 12 O 1S -0.00243 -0.00709 0.00451 0.00000 0.00138 102 2S -0.35733 -0.02443 -0.51249 0.00000 -0.02560 103 2PX -0.10655 0.01491 -0.03056 0.00000 -0.15474 104 2PY -0.13622 -0.00338 -0.18680 0.00000 -0.04569 105 2PZ 0.00000 0.00000 0.00000 -0.90875 0.00000 106 3S 0.71381 0.15360 0.69971 0.00000 -0.00054 107 3PX 0.19270 -0.04502 0.00278 0.00000 -0.29898 108 3PY 0.15831 -0.04604 0.45891 0.00000 0.11366 109 3PZ 0.00000 0.00000 0.00000 1.18701 0.00000 110 4XX -0.08181 -0.02237 -0.11439 0.00000 -0.01375 111 4YY -0.10590 -0.02938 -0.16846 0.00000 -0.00609 112 4ZZ -0.13194 0.01227 -0.15677 0.00000 -0.00519 113 4XY 0.00335 0.00189 0.00740 0.00000 0.02214 114 4XZ 0.00000 0.00000 0.00000 -0.01704 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.03320 0.00000 116 13 H 1S 0.12468 -0.07421 0.17686 0.00000 -0.03766 117 2S -0.27107 0.09557 -0.60443 0.00000 -0.03661 66 67 68 69 70 V V V V V Eigenvalues -- 1.04314 1.08437 1.10083 1.15222 1.16607 1 1 C 1S 0.01903 -0.03491 0.00506 -0.00952 -0.00384 2 2S 0.59513 -0.83617 0.06997 0.22157 -0.35087 3 2PX -0.05697 -0.06619 0.22780 -0.15930 -0.30901 4 2PY 0.19445 0.36591 0.18049 -0.16792 0.04441 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -2.33099 1.86917 -0.90783 1.46144 0.01025 7 3PX 0.36445 0.34207 -0.85265 1.83795 3.26606 8 3PY -0.70082 -1.41277 -0.26459 -0.73841 0.47172 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02840 -0.09592 -0.05023 0.07428 -0.02892 11 4YY 0.10841 -0.03505 0.07301 -0.01900 -0.04993 12 4ZZ 0.01336 0.05882 0.01313 -0.02005 0.01615 13 4XY -0.05617 -0.02010 0.05837 0.00715 0.01151 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 -0.02592 0.00739 0.02491 -0.01079 -0.01396 17 2S -0.91003 -0.08422 0.76169 -0.31474 -0.07018 18 2PX -0.15192 -0.18093 0.05832 0.21051 0.19139 19 2PY -0.13240 0.07978 -0.15873 -0.18613 -0.15473 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 2.04308 -1.31213 -2.28848 1.79848 2.60601 22 3PX 0.48434 0.36626 0.12276 -1.68197 0.90510 23 3PY 1.05458 0.47570 1.08654 1.22147 1.41139 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.10770 -0.06686 0.04211 -0.08465 -0.01168 26 4YY -0.06257 0.01156 0.06357 0.02937 0.03863 27 4ZZ 0.03389 0.03604 -0.01743 0.00082 -0.02457 28 4XY 0.04213 -0.06030 -0.01912 0.10142 0.05260 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 0.00277 0.02058 -0.02540 0.01648 0.00135 32 2S 0.13331 0.71193 -0.46185 0.67002 0.13714 33 2PX 0.00349 0.14556 0.33417 0.10320 0.22616 34 2PY 0.09964 -0.01093 0.13292 0.06448 0.12976 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.04958 -1.44928 3.43907 -0.86182 0.53788 37 3PX -0.00436 -0.92804 -0.96867 0.75877 -1.38640 38 3PY 0.14637 1.44273 -0.30038 -0.14035 -0.68274 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.04657 0.05643 -0.08547 0.03668 -0.01571 41 4YY -0.01401 0.05767 0.05266 0.08176 0.03483 42 4ZZ -0.00750 -0.01729 -0.02337 -0.02924 -0.01671 43 4XY -0.02233 0.01399 -0.08979 0.03864 -0.07197 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 0.02461 -0.03063 0.00174 -0.01558 0.00744 47 2S 0.76088 -0.66544 0.15117 -0.72841 0.37460 48 2PX 0.11790 0.04044 -0.10211 0.02798 0.04928 49 2PY 0.05165 0.33895 0.13878 -0.23972 0.10824 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -2.31232 3.89537 0.29364 0.53610 -0.28008 52 3PX -1.15864 -0.47268 1.65237 0.25991 0.18902 53 3PY -0.33708 -1.13148 -0.43553 -0.11721 0.32940 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.03226 0.07356 0.04022 -0.07168 0.03034 56 4YY 0.07999 -0.15074 -0.01459 -0.06056 0.04546 57 4ZZ -0.01171 -0.01215 -0.00857 0.03999 -0.02651 58 4XY -0.02361 -0.00978 0.01177 -0.03301 -0.05326 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 -0.02514 0.00465 0.01749 0.01126 -0.01300 62 2S -0.57715 0.33101 0.40422 0.24007 -0.65118 63 2PX -0.08403 -0.24661 0.17468 0.23320 0.20383 64 2PY 0.23151 0.02593 -0.06206 -0.10760 -0.11782 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 2.88168 0.33740 -2.19124 -1.61346 0.23806 67 3PX -0.20497 1.11815 -0.09441 -1.75266 0.03071 68 3PY -0.88850 1.19870 0.98727 0.44619 0.09939 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.03069 0.00180 0.08138 0.04433 -0.03086 71 4YY -0.03503 0.06898 -0.04831 -0.00744 -0.07752 72 4ZZ -0.00885 -0.02231 0.01727 0.00590 0.02941 73 4XY 0.07605 0.01689 -0.02952 -0.10267 -0.01413 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 -0.00123 0.02499 -0.02686 0.00592 0.02397 77 2S -0.08160 0.47764 -0.94787 -0.09844 0.55587 78 2PX 0.05885 0.13692 0.26138 0.06232 0.17559 79 2PY -0.00797 0.05795 0.10400 0.13218 0.25555 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.20547 -2.93652 1.94803 -1.28149 -3.25508 82 3PX -0.09193 -0.21610 -1.02488 1.68039 -0.60995 83 3PY 0.63949 0.58309 0.05027 -1.19753 -2.21426 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00289 -0.01265 -0.07601 -0.01935 0.10318 86 4YY -0.02264 0.04384 -0.09055 -0.02452 -0.01424 87 4ZZ 0.00582 0.02077 0.04823 0.01900 -0.01093 88 4XY -0.02680 0.07502 0.00402 0.00373 0.12369 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.10189 0.12831 0.04429 -0.18997 0.62197 92 2S -0.07592 0.35020 0.09418 -0.18831 0.95663 93 8 H 1S -0.20030 -0.06777 0.28369 0.54538 -0.10459 94 2S -0.50297 -0.16915 0.53160 0.83592 -0.08107 95 9 H 1S 0.04259 -0.50921 -0.10632 -0.16063 0.15434 96 2S 0.19517 -0.89986 -0.17385 -0.12373 0.14733 97 10 H 1S 0.05102 0.11308 -0.42876 0.28020 -0.40327 98 2S 0.01812 0.18179 -0.82249 0.35461 -0.61853 99 11 H 1S -0.22902 0.07680 -0.00727 -0.61207 -0.03141 100 2S -0.25150 0.19391 0.19519 -1.00974 -0.30790 101 12 O 1S -0.01145 0.00234 -0.00541 -0.00318 0.01245 102 2S -0.15831 0.19672 -0.15304 0.10235 0.11588 103 2PX -0.28010 -0.03421 0.00966 -0.21869 -0.24510 104 2PY -0.40967 -0.19974 -0.33390 -0.03842 0.25413 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.92422 -0.10790 0.57403 -0.05086 -0.56090 107 3PX 0.37571 0.03075 0.03085 0.16746 0.06527 108 3PY 0.24402 0.21542 0.46356 -0.08944 -0.32122 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.04324 0.02044 -0.06528 0.04339 0.05398 111 4YY 0.06656 0.10425 0.03107 0.02429 -0.01997 112 4ZZ -0.18135 0.04133 -0.09790 -0.01035 0.08399 113 4XY 0.01854 -0.00971 -0.00459 -0.03103 -0.06085 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.15129 0.03074 0.03313 0.03926 0.02812 117 2S -0.16422 0.04642 -0.35377 0.15835 0.27502 71 72 73 74 75 V V V V V Eigenvalues -- 1.25163 1.30455 1.36782 1.37262 1.43115 1 1 C 1S 0.00000 -0.03428 0.00000 0.04114 0.01361 2 2S 0.00000 -0.54814 0.00000 0.67227 0.22115 3 2PX 0.00000 -0.17057 0.00000 -0.38085 0.11050 4 2PY 0.00000 0.04832 0.00000 -0.16546 -0.08777 5 2PZ 0.00026 0.00000 -0.00906 0.00000 0.00000 6 3S 0.00000 3.23130 0.00000 -2.98017 -0.85550 7 3PX 0.00000 1.67372 0.00000 3.34374 1.80310 8 3PY 0.00000 -0.72369 0.00000 2.11255 0.98354 9 3PZ -0.00133 0.00000 0.13564 0.00000 0.00000 10 4XX 0.00000 -0.02819 0.00000 -0.03303 -0.01950 11 4YY 0.00000 0.01971 0.00000 0.14357 0.06100 12 4ZZ 0.00000 0.04488 0.00000 -0.05280 -0.01386 13 4XY 0.00000 0.02843 0.00000 0.06902 -0.05620 14 4XZ 0.36980 0.00000 0.00394 0.00000 0.00000 15 4YZ 0.00303 0.00000 0.55417 0.00000 0.00000 16 2 C 1S 0.00000 0.01446 0.00000 -0.02544 -0.04151 17 2S 0.00000 0.42874 0.00000 -0.31255 -0.78441 18 2PX 0.00000 0.07305 0.00000 0.10563 -0.24037 19 2PY 0.00000 -0.28295 0.00000 0.16249 0.03348 20 2PZ 0.00306 0.00000 0.06285 0.00000 0.00000 21 3S 0.00000 -0.50298 0.00000 2.82686 3.93781 22 3PX 0.00000 -0.85325 0.00000 0.93855 3.42170 23 3PY 0.00000 1.19918 0.00000 1.48905 -0.93435 24 3PZ 0.01193 0.00000 -0.03823 0.00000 0.00000 25 4XX 0.00000 -0.04532 0.00000 0.03800 -0.02664 26 4YY 0.00000 0.04818 0.00000 -0.08108 -0.05352 27 4ZZ 0.00000 0.02642 0.00000 0.03117 0.05180 28 4XY 0.00000 0.04948 0.00000 0.07695 -0.02734 29 4XZ -0.18215 0.00000 -0.31506 0.00000 0.00000 30 4YZ -0.29583 0.00000 0.07223 0.00000 0.00000 31 3 C 1S 0.00000 -0.00168 0.00000 -0.01602 0.02427 32 2S 0.00000 -0.06510 0.00000 -0.19329 0.59178 33 2PX 0.00000 -0.05636 0.00000 -0.03142 0.27941 34 2PY 0.00000 0.10341 0.00000 -0.08720 -0.04048 35 2PZ -0.00114 0.00000 0.00792 0.00000 0.00000 36 3S 0.00000 0.09429 0.00000 1.38121 -1.98352 37 3PX 0.00000 -0.47292 0.00000 1.29412 -2.48733 38 3PY 0.00000 -0.29115 0.00000 1.23573 -1.19521 39 3PZ -0.00927 0.00000 0.01666 0.00000 0.00000 40 4XX 0.00000 -0.08244 0.00000 0.02666 0.04749 41 4YY 0.00000 0.03158 0.00000 -0.06708 -0.02298 42 4ZZ 0.00000 0.04700 0.00000 0.02531 -0.00061 43 4XY 0.00000 0.00637 0.00000 -0.02202 -0.08525 44 4XZ -0.16236 0.00000 -0.17017 0.00000 0.00000 45 4YZ 0.28916 0.00000 -0.06046 0.00000 0.00000 46 4 C 1S 0.00000 -0.01354 0.00000 0.01434 0.00594 47 2S 0.00000 -0.35866 0.00000 0.33970 0.12822 48 2PX 0.00000 0.02584 0.00000 0.11224 -0.26257 49 2PY 0.00000 -0.27780 0.00000 0.16489 0.04504 50 2PZ -0.00003 0.00000 0.01822 0.00000 0.00000 51 3S 0.00000 0.66373 0.00000 -0.99723 -0.48735 52 3PX 0.00000 -0.07933 0.00000 -0.21808 -0.08686 53 3PY 0.00000 2.43051 0.00000 -1.93429 -0.67981 54 3PZ 0.00105 0.00000 0.03275 0.00000 0.00000 55 4XX 0.00000 -0.08906 0.00000 0.04869 0.00964 56 4YY 0.00000 0.01176 0.00000 -0.03823 -0.01810 57 4ZZ 0.00000 0.05712 0.00000 0.00366 0.01353 58 4XY 0.00000 -0.00765 0.00000 0.00594 -0.10644 59 4XZ 0.32426 0.00000 -0.00656 0.00000 0.00000 60 4YZ -0.00063 0.00000 -0.18322 0.00000 0.00000 61 5 C 1S 0.00000 -0.00287 0.00000 -0.00275 -0.03400 62 2S 0.00000 -0.18681 0.00000 -0.09138 -0.76767 63 2PX 0.00000 0.03871 0.00000 -0.10344 0.26254 64 2PY 0.00000 0.04824 0.00000 -0.19100 -0.08324 65 2PZ 0.00085 0.00000 0.00708 0.00000 0.00000 66 3S 0.00000 0.12749 0.00000 0.07233 2.72052 67 3PX 0.00000 0.65498 0.00000 0.08474 -3.05765 68 3PY 0.00000 -0.42119 0.00000 0.08670 1.74371 69 3PZ 0.00799 0.00000 0.02209 0.00000 0.00000 70 4XX 0.00000 -0.09975 0.00000 0.02222 -0.04845 71 4YY 0.00000 0.04444 0.00000 -0.03876 -0.02381 72 4ZZ 0.00000 0.04545 0.00000 0.01047 0.04189 73 4XY 0.00000 -0.01300 0.00000 0.02948 -0.06511 74 4XZ -0.16134 0.00000 0.17612 0.00000 0.00000 75 4YZ -0.28784 0.00000 -0.05092 0.00000 0.00000 76 6 C 1S 0.00000 0.03206 0.00000 -0.00524 0.03428 77 2S 0.00000 0.59930 0.00000 -0.35603 0.62294 78 2PX 0.00000 0.01543 0.00000 0.17913 -0.22861 79 2PY 0.00000 -0.34128 0.00000 0.06654 0.01306 80 2PZ -0.00269 0.00000 0.06375 0.00000 0.00000 81 3S 0.00000 -2.82808 0.00000 -0.34577 -3.26093 82 3PX 0.00000 1.08544 0.00000 -1.50340 2.57013 83 3PY 0.00000 0.05009 0.00000 -1.70748 0.86005 84 3PZ -0.01056 0.00000 -0.04598 0.00000 0.00000 85 4XX 0.00000 -0.04723 0.00000 0.01528 0.03551 86 4YY 0.00000 0.06632 0.00000 -0.04075 0.00866 87 4ZZ 0.00000 0.02101 0.00000 0.01544 -0.01291 88 4XY 0.00000 0.02265 0.00000 0.08603 -0.02801 89 4XZ -0.17882 0.00000 0.30904 0.00000 0.00000 90 4YZ 0.29379 0.00000 0.06469 0.00000 0.00000 91 7 H 1S 0.00000 -0.00172 0.00000 0.43198 -0.39746 92 2S 0.00000 -0.05135 0.00000 0.79230 -0.69520 93 8 H 1S 0.00000 -0.22666 0.00000 -0.00904 0.58506 94 2S 0.00000 -0.30943 0.00000 -0.04652 1.04897 95 9 H 1S 0.00000 0.54626 0.00000 -0.35990 -0.10827 96 2S 0.00000 0.91570 0.00000 -0.61784 -0.19529 97 10 H 1S 0.00000 -0.14467 0.00000 0.35548 -0.44508 98 2S 0.00000 -0.17588 0.00000 0.57263 -0.81288 99 11 H 1S 0.00000 -0.24708 0.00000 -0.26972 0.46580 100 2S 0.00000 -0.35474 0.00000 -0.13040 0.96028 101 12 O 1S 0.00000 0.01723 0.00000 -0.00181 0.00632 102 2S 0.00000 0.55791 0.00000 -0.16276 0.08037 103 2PX 0.00000 0.25897 0.00000 0.42639 0.25326 104 2PY 0.00000 -0.41076 0.00000 -0.08528 -0.05786 105 2PZ -0.00100 0.00000 0.09088 0.00000 0.00000 106 3S 0.00000 -1.13590 0.00000 -0.00029 -0.39293 107 3PX 0.00000 -0.72526 0.00000 -1.37433 -0.71919 108 3PY 0.00000 0.99528 0.00000 0.59205 0.36171 109 3PZ 0.00318 0.00000 -0.24781 0.00000 0.00000 110 4XX 0.00000 -0.01013 0.00000 -0.26447 -0.11448 111 4YY 0.00000 0.27529 0.00000 0.04460 0.08079 112 4ZZ 0.00000 0.17097 0.00000 0.11829 0.11079 113 4XY 0.00000 -0.06950 0.00000 -0.08171 -0.03625 114 4XZ 0.05721 0.00000 0.03882 0.00000 0.00000 115 4YZ -0.00335 0.00000 -0.41416 0.00000 0.00000 116 13 H 1S 0.00000 -0.22179 0.00000 -0.49049 -0.21826 117 2S 0.00000 -0.15519 0.00000 -0.38485 -0.12494 76 77 78 79 80 V V V V V Eigenvalues -- 1.44311 1.46421 1.48858 1.50656 1.62128 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01108 2 2S 0.00000 0.00000 0.00000 0.00000 0.07914 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.11132 4 2PY 0.00000 0.00000 0.00000 0.00000 0.28826 5 2PZ 0.04820 -0.00040 0.01984 0.00017 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 -2.27456 7 3PX 0.00000 0.00000 0.00000 0.00000 1.73587 8 3PY 0.00000 0.00000 0.00000 0.00000 -2.47100 9 3PZ 0.02418 -0.00779 -0.15833 -0.00266 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.02643 11 4YY 0.00000 0.00000 0.00000 0.00000 0.07066 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.14993 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00274 14 4XZ 0.00794 0.46021 -0.00379 -0.08476 0.00000 15 4YZ 0.22975 -0.01312 0.14076 0.00583 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03338 17 2S 0.00000 0.00000 0.00000 0.00000 -0.40780 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.06677 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.04769 20 2PZ -0.01832 0.07786 0.06376 -0.09564 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 3.06695 22 3PX 0.00000 0.00000 0.00000 0.00000 0.80485 23 3PY 0.00000 0.00000 0.00000 0.00000 0.85966 24 3PZ -0.03563 0.10647 0.03960 0.04815 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.06187 26 4YY 0.00000 0.00000 0.00000 0.00000 0.05505 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.13019 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.04217 29 4XZ 0.01354 -0.30938 -0.07668 0.32490 0.00000 30 4YZ -0.34158 -0.03346 0.28744 -0.28218 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.02996 32 2S 0.00000 0.00000 0.00000 0.00000 0.66297 33 2PX 0.00000 0.00000 0.00000 0.00000 0.04566 34 2PY 0.00000 0.00000 0.00000 0.00000 0.26366 35 2PZ -0.08386 -0.05747 -0.01760 -0.11147 0.00000 36 3S 0.00000 0.00000 0.00000 0.00000 -3.01422 37 3PX 0.00000 0.00000 0.00000 0.00000 -2.75451 38 3PY 0.00000 0.00000 0.00000 0.00000 -1.26265 39 3PZ -0.03801 -0.10359 0.04851 0.03449 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.05748 41 4YY 0.00000 0.00000 0.00000 0.00000 0.08997 42 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.19608 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.01059 44 4XZ 0.26728 0.27961 0.29599 0.38992 0.00000 45 4YZ 0.36546 -0.13773 -0.23383 0.26540 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 -0.04140 47 2S 0.00000 0.00000 0.00000 0.00000 -0.70228 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.01166 49 2PY 0.00000 0.00000 0.00000 0.00000 -0.10083 50 2PZ -0.03388 -0.00157 -0.15138 -0.00326 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 4.22001 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.15019 53 3PY 0.00000 0.00000 0.00000 0.00000 3.23515 54 3PZ 0.08465 -0.00289 -0.04382 -0.00101 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.04508 56 4YY 0.00000 0.00000 0.00000 0.00000 0.05730 57 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.12995 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.02551 59 4XZ -0.01095 -0.45130 0.01018 -0.16326 0.00000 60 4YZ 0.28517 0.00386 0.59143 0.01153 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.02451 62 2S 0.00000 0.00000 0.00000 0.00000 0.45346 63 2PX 0.00000 0.00000 0.00000 0.00000 0.01279 64 2PY 0.00000 0.00000 0.00000 0.00000 0.20626 65 2PZ -0.08111 0.06018 -0.02449 0.11126 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 -2.71530 67 3PX 0.00000 0.00000 0.00000 0.00000 2.03222 68 3PY 0.00000 0.00000 0.00000 0.00000 -1.22095 69 3PZ -0.03201 0.10581 0.04713 -0.03240 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.03096 71 4YY 0.00000 0.00000 0.00000 0.00000 0.11665 72 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.19851 73 4XY 0.00000 0.00000 0.00000 0.00000 -0.02408 74 4XZ -0.25165 0.27786 -0.32067 0.37968 0.00000 75 4YZ 0.37114 0.11691 -0.22558 -0.28004 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01079 77 2S 0.00000 0.00000 0.00000 0.00000 -0.23409 78 2PX 0.00000 0.00000 0.00000 0.00000 0.09811 79 2PY 0.00000 0.00000 0.00000 0.00000 -0.08781 80 2PZ -0.01913 -0.07775 0.06210 0.10019 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.54498 82 3PX 0.00000 0.00000 0.00000 0.00000 0.32442 83 3PY 0.00000 0.00000 0.00000 0.00000 -0.15426 84 3PZ -0.04429 -0.10065 0.04415 -0.04614 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.05526 86 4YY 0.00000 0.00000 0.00000 0.00000 0.11645 87 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.18341 88 4XY 0.00000 0.00000 0.00000 0.00000 0.07922 89 4XZ -0.02053 -0.31697 0.07017 0.33136 0.00000 90 4YZ -0.33972 0.05367 0.27232 0.29772 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.21914 92 2S 0.00000 0.00000 0.00000 0.00000 -0.21037 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.30869 94 2S 0.00000 0.00000 0.00000 0.00000 -0.67845 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.32320 96 2S 0.00000 0.00000 0.00000 0.00000 0.74498 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.40047 98 2S 0.00000 0.00000 0.00000 0.00000 -0.86097 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.29016 100 2S 0.00000 0.00000 0.00000 0.00000 -0.18002 101 12 O 1S 0.00000 0.00000 0.00000 0.00000 -0.08101 102 2S 0.00000 0.00000 0.00000 0.00000 -1.21723 103 2PX 0.00000 0.00000 0.00000 0.00000 0.16070 104 2PY 0.00000 0.00000 0.00000 0.00000 0.18116 105 2PZ -0.00467 -0.00226 -0.01149 0.00038 0.00000 106 3S 0.00000 0.00000 0.00000 0.00000 3.86627 107 3PX 0.00000 0.00000 0.00000 0.00000 -0.64990 108 3PY 0.00000 0.00000 0.00000 0.00000 -1.07346 109 3PZ -0.04324 0.01077 0.02511 -0.00196 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 -0.36969 111 4YY 0.00000 0.00000 0.00000 0.00000 -0.41808 112 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.15218 113 4XY 0.00000 0.00000 0.00000 0.00000 0.06223 114 4XZ 0.02224 0.10535 0.00551 -0.02909 0.00000 115 4YZ -0.22494 0.00890 -0.07004 -0.00275 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.32196 117 2S 0.00000 0.00000 0.00000 0.00000 -0.15391 81 82 83 84 85 V V V V V Eigenvalues -- 1.75187 1.76086 1.77082 1.77289 1.88092 1 1 C 1S -0.02722 -0.00205 0.00000 0.00614 0.05047 2 2S -0.43650 0.01282 0.00000 0.42580 0.39835 3 2PX 0.00688 -0.33747 0.00000 -0.00490 0.05396 4 2PY 0.08710 0.04123 0.00000 0.26302 -0.06917 5 2PZ 0.00000 0.00000 -0.00116 0.00000 0.00000 6 3S 2.59982 0.17079 0.00000 -0.91491 -5.21545 7 3PX 0.24104 1.79742 0.00000 0.56978 -0.76078 8 3PY -1.10252 -0.42394 0.00000 -2.10029 4.24455 9 3PZ 0.00000 0.00000 -0.06464 0.00000 0.00000 10 4XX 0.38449 0.06031 0.00000 0.18355 0.03285 11 4YY -0.22039 -0.09365 0.00000 -0.55280 0.10173 12 4ZZ -0.22359 0.03554 0.00000 0.41355 -0.19961 13 4XY 0.03546 -0.39496 0.00000 0.03067 0.05672 14 4XZ 0.00000 0.00000 0.02713 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.03469 0.00000 0.00000 16 2 C 1S 0.01579 -0.00473 0.00000 0.01105 -0.03035 17 2S 0.02301 -0.02604 0.00000 0.03524 -0.80182 18 2PX -0.05687 0.14864 0.00000 0.00648 -0.05611 19 2PY -0.02531 0.18304 0.00000 -0.13071 0.11665 20 2PZ 0.00000 0.00000 -0.03931 0.00000 0.00000 21 3S -2.15512 0.61801 0.00000 -0.53394 5.37327 22 3PX -1.00151 0.10021 0.00000 -0.08962 3.11672 23 3PY 0.77479 0.51778 0.00000 1.01624 -2.62625 24 3PZ 0.00000 0.00000 0.10118 0.00000 0.00000 25 4XX 0.00986 -0.31341 0.00000 -0.19550 -0.01346 26 4YY 0.16463 0.25776 0.00000 -0.02954 0.04223 27 4ZZ -0.30045 0.05262 0.00000 0.25979 0.03584 28 4XY 0.22143 -0.13118 0.00000 0.19979 0.16093 29 4XZ 0.00000 0.00000 0.16146 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.05448 0.00000 0.00000 31 3 C 1S -0.02534 0.00012 0.00000 0.00970 0.04984 32 2S -0.64975 0.00448 0.00000 0.01895 0.59620 33 2PX -0.07558 0.12560 0.00000 0.02021 0.05730 34 2PY -0.11526 -0.17598 0.00000 0.02474 0.08192 35 2PZ 0.00000 0.00000 0.02195 0.00000 0.00000 36 3S 3.01815 0.40415 0.00000 0.59493 -6.01177 37 3PX 1.62442 -0.20716 0.00000 -0.04631 -2.74052 38 3PY 1.03524 0.44243 0.00000 0.38331 -2.03059 39 3PZ 0.00000 0.00000 -0.03004 0.00000 0.00000 40 4XX 0.09143 -0.26206 0.00000 -0.05002 -0.25027 41 4YY 0.13792 0.26672 0.00000 -0.05438 0.09811 42 4ZZ -0.29080 -0.00596 0.00000 0.14565 0.07156 43 4XY -0.12527 0.14818 0.00000 -0.08264 -0.32438 44 4XZ 0.00000 0.00000 -0.00502 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.02133 0.00000 0.00000 46 4 C 1S 0.02059 0.00370 0.00000 0.00950 -0.02806 47 2S 0.15044 0.03045 0.00000 0.06040 -0.75976 48 2PX 0.02107 -0.22646 0.00000 0.03432 -0.00523 49 2PY -0.02753 0.00136 0.00000 0.02386 -0.02516 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S -2.68491 -0.35267 0.00000 -0.15745 5.16304 52 3PX -0.04676 0.09524 0.00000 -0.10192 0.09858 53 3PY -2.11103 -0.27178 0.00000 -0.12986 3.93419 54 3PZ 0.00000 0.00000 -0.00074 0.00000 0.00000 55 4XX 0.21507 0.02228 0.00000 -0.00631 0.25622 56 4YY 0.02772 -0.00891 0.00000 -0.07709 -0.43057 57 4ZZ -0.34695 -0.01815 0.00000 0.13335 0.21727 58 4XY -0.04074 0.32694 0.00000 -0.07049 0.05328 59 4XZ 0.00000 0.00000 0.05525 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.01165 0.00000 0.00000 61 5 C 1S -0.02609 -0.00402 0.00000 0.00822 0.05281 62 2S -0.67956 -0.16230 0.00000 -0.03489 0.64622 63 2PX 0.05945 0.13263 0.00000 -0.04560 -0.03656 64 2PY -0.16378 0.13901 0.00000 -0.06045 0.13495 65 2PZ 0.00000 0.00000 -0.01669 0.00000 0.00000 66 3S 3.06447 0.51179 0.00000 0.60563 -5.98524 67 3PX -1.69428 -0.62144 0.00000 -0.10389 2.96922 68 3PY 1.09041 -0.06675 0.00000 0.41262 -2.00262 69 3PZ 0.00000 0.00000 0.01445 0.00000 0.00000 70 4XX 0.03103 0.24631 0.00000 -0.14942 -0.17989 71 4YY 0.19937 -0.23117 0.00000 0.05098 0.01858 72 4ZZ -0.29159 -0.01552 0.00000 0.13985 0.07833 73 4XY 0.08374 0.18253 0.00000 0.01514 0.33945 74 4XZ 0.00000 0.00000 -0.00705 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.00115 0.00000 0.00000 76 6 C 1S 0.01920 0.01309 0.00000 0.01822 -0.03861 77 2S 0.04051 0.04722 0.00000 0.02947 -0.72475 78 2PX 0.04075 0.15621 0.00000 0.00523 -0.02793 79 2PY 0.00336 -0.21713 0.00000 -0.08453 0.10490 80 2PZ 0.00000 0.00000 0.03013 0.00000 0.00000 81 3S -2.53187 -1.43521 0.00000 -1.28327 6.22828 82 3PX 1.19376 0.45270 0.00000 0.42004 -3.42950 83 3PY 0.58844 -0.11186 0.00000 0.52163 -2.04912 84 3PZ 0.00000 0.00000 -0.04033 0.00000 0.00000 85 4XX -0.04890 0.24399 0.00000 -0.27418 -0.01869 86 4YY 0.23187 -0.20473 0.00000 0.08379 -0.01974 87 4ZZ -0.30947 -0.05143 0.00000 0.21881 0.12429 88 4XY -0.17882 -0.21323 0.00000 -0.13534 -0.15853 89 4XZ 0.00000 0.00000 0.08757 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.04240 0.00000 0.00000 91 7 H 1S 0.07095 0.05996 0.00000 0.20985 0.40611 92 2S -0.33040 -0.01949 0.00000 -0.14782 0.89151 93 8 H 1S 0.17491 0.06710 0.00000 0.08735 0.08758 94 2S 0.39126 0.12569 0.00000 0.08002 -0.81148 95 9 H 1S -0.20240 -0.01667 0.00000 0.04366 0.69613 96 2S -0.57399 -0.06438 0.00000 0.01950 0.87873 97 10 H 1S 0.16305 -0.00672 0.00000 0.06256 0.14485 98 2S 0.36719 -0.01297 0.00000 0.03636 -0.75300 99 11 H 1S 0.05941 -0.00426 0.00000 0.17628 0.44573 100 2S -0.32178 -0.11599 0.00000 -0.17437 0.94122 101 12 O 1S -0.01610 -0.01198 0.00000 -0.06737 0.03918 102 2S 0.14939 -0.03030 0.00000 -0.51266 0.35152 103 2PX 0.03562 0.10041 0.00000 0.03495 -0.04243 104 2PY -0.16072 -0.02436 0.00000 -0.14413 0.04477 105 2PZ 0.00000 0.00000 -0.01029 0.00000 0.00000 106 3S -0.01713 0.27780 0.00000 2.28668 -1.80778 107 3PX -0.12553 -0.36493 0.00000 -0.17123 0.17752 108 3PY 0.23053 -0.07597 0.00000 -0.60808 0.40350 109 3PZ 0.00000 0.00000 0.06278 0.00000 0.00000 110 4XX 0.08995 -0.03109 0.00000 -0.09039 0.05406 111 4YY -0.03986 -0.07763 0.00000 -0.57199 0.21235 112 4ZZ -0.06337 0.04752 0.00000 0.20100 0.03271 113 4XY 0.00791 0.17107 0.00000 0.08984 -0.14019 114 4XZ 0.00000 0.00000 0.97790 0.00000 0.00000 115 4YZ 0.00000 0.00000 -0.02664 0.00000 0.00000 116 13 H 1S -0.08379 -0.02591 0.00000 -0.10125 0.05038 117 2S -0.02529 0.02170 0.00000 -0.01473 0.01356 86 87 88 89 90 V V V V V Eigenvalues -- 1.91024 1.93077 1.95030 1.95617 2.01394 1 1 C 1S 0.00007 -0.04875 0.00000 0.00187 0.00449 2 2S -0.14782 -0.93641 0.00000 0.03051 0.63816 3 2PX -0.22596 -0.00107 0.00000 -0.25012 -0.00058 4 2PY -0.01458 0.15236 0.00000 -0.00570 -0.28799 5 2PZ 0.00000 0.00000 0.06823 0.00000 0.00000 6 3S -0.01604 7.06155 0.00000 -0.26571 -1.85208 7 3PX 2.94958 -0.04264 0.00000 0.88716 -0.20241 8 3PY 0.80753 -5.43383 0.00000 0.21465 1.87521 9 3PZ 0.00000 0.00000 0.68547 0.00000 0.00000 10 4XX 0.03482 -0.16160 0.00000 0.01030 -0.00335 11 4YY 0.06030 0.23186 0.00000 -0.00897 -0.04241 12 4ZZ -0.09067 0.04584 0.00000 -0.00498 0.09553 13 4XY -0.31768 -0.00944 0.00000 0.04722 -0.13227 14 4XZ 0.00000 0.00000 0.00629 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.06513 0.00000 0.00000 16 2 C 1S -0.01856 0.04933 0.00000 -0.01062 -0.01068 17 2S 0.21253 0.75153 0.00000 -0.14874 -0.30622 18 2PX 0.21238 0.08272 0.00000 -0.16121 0.00046 19 2PY -0.02188 0.06496 0.00000 -0.03661 0.18933 20 2PZ 0.00000 0.00000 0.02503 0.00000 0.00000 21 3S 2.18945 -6.68849 0.00000 1.08186 1.63745 22 3PX 0.90433 -4.31982 0.00000 0.19875 0.79507 23 3PY 0.56956 2.38429 0.00000 0.39286 -1.04216 24 3PZ 0.00000 0.00000 -0.36352 0.00000 0.00000 25 4XX -0.03274 0.04797 0.00000 0.28888 -0.28049 26 4YY -0.16588 -0.01413 0.00000 -0.04330 0.37003 27 4ZZ 0.25616 -0.10319 0.00000 -0.21247 -0.08191 28 4XY 0.03542 -0.07087 0.00000 -0.38563 -0.31245 29 4XZ 0.00000 0.00000 -0.53105 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.06346 0.00000 0.00000 31 3 C 1S 0.01599 -0.03996 0.00000 -0.00626 0.01196 32 2S 0.20531 -0.71906 0.00000 -0.07171 -0.20554 33 2PX -0.04234 -0.08351 0.00000 -0.15161 -0.15010 34 2PY 0.13530 0.16135 0.00000 0.03538 -0.17005 35 2PZ 0.00000 0.00000 -0.02448 0.00000 0.00000 36 3S -0.87223 6.38310 0.00000 0.43119 -1.22050 37 3PX -0.67626 3.85486 0.00000 -0.24320 -0.55948 38 3PY -0.30204 1.94587 0.00000 -0.43210 -0.27007 39 3PZ 0.00000 0.00000 0.05766 0.00000 0.00000 40 4XX 0.12969 -0.17138 0.00000 0.29988 -0.18657 41 4YY -0.23676 0.06615 0.00000 -0.03969 0.27188 42 4ZZ 0.10426 0.18640 0.00000 -0.23356 -0.17480 43 4XY -0.09365 -0.17141 0.00000 0.38569 0.23081 44 4XZ 0.00000 0.00000 -0.10012 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.14717 0.00000 0.00000 46 4 C 1S 0.00118 0.05291 0.00000 -0.00167 -0.01554 47 2S -0.04449 0.78774 0.00000 -0.02652 0.25474 48 2PX 0.04070 -0.00228 0.00000 -0.22297 0.04676 49 2PY 0.00498 0.15495 0.00000 -0.00288 0.26691 50 2PZ 0.00000 0.00000 0.00855 0.00000 0.00000 51 3S 0.45386 -6.72363 0.00000 0.25089 0.91429 52 3PX -0.45908 0.01830 0.00000 0.57985 -0.04863 53 3PY 0.44800 -3.81032 0.00000 0.14862 0.63767 54 3PZ 0.00000 0.00000 0.07101 0.00000 0.00000 55 4XX -0.00837 0.24994 0.00000 -0.00709 0.12492 56 4YY -0.07389 -0.48466 0.00000 0.00985 -0.23156 57 4ZZ 0.09822 0.12458 0.00000 0.00218 0.18975 58 4XY -0.27378 -0.01301 0.00000 -0.04768 -0.14573 59 4XZ 0.00000 0.00000 0.00412 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.24778 0.00000 0.00000 61 5 C 1S 0.00112 -0.03970 0.00000 0.00993 0.01070 62 2S 0.08242 -0.69807 0.00000 0.12961 0.05868 63 2PX -0.09244 0.06236 0.00000 -0.15911 -0.00033 64 2PY -0.07172 0.15664 0.00000 -0.04471 -0.11489 65 2PZ 0.00000 0.00000 -0.02695 0.00000 0.00000 66 3S -1.05852 6.32780 0.00000 -0.94145 -1.46122 67 3PX -0.11044 -3.82677 0.00000 0.05176 0.84874 68 3PY -0.48453 1.98103 0.00000 0.27141 -0.26814 69 3PZ 0.00000 0.00000 0.06084 0.00000 0.00000 70 4XX -0.19851 -0.20495 0.00000 -0.29506 -0.35847 71 4YY 0.15661 0.08147 0.00000 0.03408 0.37594 72 4ZZ 0.06223 0.20376 0.00000 0.22889 -0.06706 73 4XY 0.01018 0.19022 0.00000 0.37958 -0.25282 74 4XZ 0.00000 0.00000 0.10075 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.15037 0.00000 0.00000 76 6 C 1S 0.01142 0.04969 0.00000 0.00708 -0.00869 77 2S -0.29314 0.73877 0.00000 0.08869 -0.50407 78 2PX 0.23034 -0.08124 0.00000 -0.15239 0.12033 79 2PY 0.05970 0.07488 0.00000 0.03252 0.23854 80 2PZ 0.00000 0.00000 0.02857 0.00000 0.00000 81 3S -0.80497 -6.64473 0.00000 -0.56447 2.13865 82 3PX 0.09966 4.26207 0.00000 -0.14638 -1.08576 83 3PY -1.73545 2.38691 0.00000 -0.59710 -0.89286 84 3PZ 0.00000 0.00000 -0.37369 0.00000 0.00000 85 4XX 0.09660 0.02894 0.00000 -0.29319 -0.13531 86 4YY 0.05390 -0.01100 0.00000 0.04335 0.23481 87 4ZZ -0.20220 -0.09271 0.00000 0.22201 -0.12378 88 4XY -0.03199 0.04742 0.00000 -0.39252 0.31779 89 4XZ 0.00000 0.00000 0.54854 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.06992 0.00000 0.00000 91 7 H 1S 0.12802 -0.47480 0.00000 0.51836 -0.07308 92 2S 0.31984 -1.13720 0.00000 0.07932 0.32359 93 8 H 1S 0.15759 0.54900 0.00000 0.47900 -0.07251 94 2S 0.01645 0.93595 0.00000 -0.00456 -0.19143 95 9 H 1S 0.10340 0.18157 0.00000 0.00097 0.26386 96 2S 0.10298 -0.87290 0.00000 0.03355 0.12876 97 10 H 1S -0.05534 0.51613 0.00000 -0.50850 -0.13126 98 2S -0.18346 0.94038 0.00000 -0.06967 -0.12359 99 11 H 1S 0.03418 -0.49845 0.00000 -0.47541 0.00836 100 2S 0.06774 -1.15510 0.00000 0.02426 0.29139 101 12 O 1S 0.01077 -0.02993 0.00000 0.00135 0.01160 102 2S 0.08118 -0.60997 0.00000 0.00404 0.28706 103 2PX 0.17548 -0.03019 0.00000 -0.01081 -0.02812 104 2PY 0.01196 0.14025 0.00000 -0.00930 -0.03704 105 2PZ 0.00000 0.00000 0.11668 0.00000 0.00000 106 3S -0.49138 2.33537 0.00000 -0.05432 -1.00229 107 3PX -0.63931 0.07577 0.00000 -0.06687 0.14752 108 3PY 0.24725 -0.75140 0.00000 0.04124 0.21230 109 3PZ 0.00000 0.00000 -0.29444 0.00000 0.00000 110 4XX 0.36561 -0.20560 0.00000 0.02037 -0.04620 111 4YY 0.07911 -0.16101 0.00000 0.00409 0.05632 112 4ZZ -0.36685 0.00724 0.00000 -0.01410 0.11806 113 4XY 0.59234 0.02451 0.00000 0.00826 0.01056 114 4XZ 0.00000 0.00000 0.05497 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.64143 0.00000 0.00000 116 13 H 1S -0.08286 0.02350 0.00000 -0.00391 0.14757 117 2S -0.05866 0.06148 0.00000 -0.03166 0.01951 91 92 93 94 95 V V V V V Eigenvalues -- 2.03934 2.10008 2.12428 2.16733 2.20475 1 1 C 1S -0.01520 0.03414 0.00000 0.00593 0.00000 2 2S -0.06484 0.52825 0.00000 0.13827 0.00000 3 2PX -0.03213 -0.02966 0.00000 0.06624 0.00000 4 2PY -0.00554 -0.23265 0.00000 -0.07853 0.00000 5 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00904 6 3S 0.55896 -1.21121 0.00000 0.27866 0.00000 7 3PX 0.82408 -0.30711 0.00000 2.57767 0.00000 8 3PY -0.20801 1.25020 0.00000 -0.11795 0.00000 9 3PZ 0.00000 0.00000 0.00034 0.00000 -0.20360 10 4XX 0.15242 -0.41705 0.00000 -0.09671 0.00000 11 4YY -0.03937 0.02812 0.00000 -0.03537 0.00000 12 4ZZ -0.09021 0.45596 0.00000 0.19460 0.00000 13 4XY 0.34162 0.04830 0.00000 0.07275 0.00000 14 4XZ 0.00000 0.00000 -0.33366 0.00000 -0.00751 15 4YZ 0.00000 0.00000 -0.00281 0.00000 -0.27139 16 2 C 1S 0.00475 0.01929 0.00000 -0.01978 0.00000 17 2S -0.25564 0.31306 0.00000 -0.35424 0.00000 18 2PX -0.21585 0.18720 0.00000 0.00818 0.00000 19 2PY 0.05760 0.09300 0.00000 0.32756 0.00000 20 2PZ 0.00000 0.00000 -0.03046 0.00000 -0.02284 21 3S 0.68630 -0.02893 0.00000 1.44527 0.00000 22 3PX 0.26990 0.04602 0.00000 0.81782 0.00000 23 3PY 0.15099 0.05747 0.00000 0.83506 0.00000 24 3PZ 0.00000 0.00000 -0.26815 0.00000 0.18660 25 4XX 0.18959 -0.01763 0.00000 0.03890 0.00000 26 4YY -0.20546 -0.27129 0.00000 0.08346 0.00000 27 4ZZ -0.04520 0.35326 0.00000 -0.19979 0.00000 28 4XY -0.11136 -0.16801 0.00000 0.07971 0.00000 29 4XZ 0.00000 0.00000 -0.35923 0.00000 0.05485 30 4YZ 0.00000 0.00000 0.38951 0.00000 -0.13275 31 3 C 1S 0.00868 -0.00242 0.00000 -0.03408 0.00000 32 2S 0.51820 0.02706 0.00000 -0.35852 0.00000 33 2PX 0.25781 -0.11367 0.00000 -0.07389 0.00000 34 2PY 0.08685 0.22588 0.00000 -0.04285 0.00000 35 2PZ 0.00000 0.00000 0.02698 0.00000 -0.01098 36 3S -0.46917 -0.44538 0.00000 0.94183 0.00000 37 3PX -0.48256 -0.29394 0.00000 0.23871 0.00000 38 3PY -0.05388 0.06187 0.00000 0.48490 0.00000 39 3PZ 0.00000 0.00000 0.26703 0.00000 -0.35044 40 4XX -0.37359 0.01280 0.00000 0.00726 0.00000 41 4YY 0.13321 0.03203 0.00000 0.40431 0.00000 42 4ZZ 0.32698 -0.05191 0.00000 -0.48441 0.00000 43 4XY 0.16715 -0.07746 0.00000 -0.21232 0.00000 44 4XZ 0.00000 0.00000 0.34883 0.00000 -0.55739 45 4YZ 0.00000 0.00000 0.39743 0.00000 -0.02199 46 4 C 1S 0.00768 -0.02990 0.00000 -0.00976 0.00000 47 2S 0.32219 -0.55766 0.00000 -0.11514 0.00000 48 2PX -0.16808 -0.11804 0.00000 0.24654 0.00000 49 2PY 0.15959 -0.19253 0.00000 -0.03347 0.00000 50 2PZ 0.00000 0.00000 0.00028 0.00000 0.04116 51 3S -0.49388 1.08304 0.00000 0.01590 0.00000 52 3PX 0.05879 -0.02444 0.00000 0.04349 0.00000 53 3PY -0.28594 0.82250 0.00000 0.09427 0.00000 54 3PZ 0.00000 0.00000 0.00012 0.00000 0.46014 55 4XX -0.07490 0.40014 0.00000 0.17256 0.00000 56 4YY -0.10062 -0.00166 0.00000 -0.03961 0.00000 57 4ZZ 0.22773 -0.47557 0.00000 -0.15466 0.00000 58 4XY 0.41728 0.11180 0.00000 0.04387 0.00000 59 4XZ 0.00000 0.00000 0.31605 0.00000 -0.00629 60 4YZ 0.00000 0.00000 0.00028 0.00000 0.71582 61 5 C 1S 0.00304 -0.02100 0.00000 0.02455 0.00000 62 2S -0.45329 -0.46992 0.00000 0.16145 0.00000 63 2PX 0.20371 0.25398 0.00000 0.08883 0.00000 64 2PY -0.19533 0.02127 0.00000 0.19152 0.00000 65 2PZ 0.00000 0.00000 -0.02663 0.00000 -0.00918 66 3S 0.36790 0.10544 0.00000 -0.42111 0.00000 67 3PX -0.59011 -0.12975 0.00000 -0.11350 0.00000 68 3PY -0.04016 0.21128 0.00000 -0.17993 0.00000 69 3PZ 0.00000 0.00000 -0.26625 0.00000 -0.34949 70 4XX 0.11840 0.14990 0.00000 -0.01789 0.00000 71 4YY -0.01606 0.22159 0.00000 -0.27108 0.00000 72 4ZZ -0.16428 -0.47293 0.00000 0.35255 0.00000 73 4XY -0.08187 0.20003 0.00000 -0.17578 0.00000 74 4XZ 0.00000 0.00000 0.34934 0.00000 0.55179 75 4YZ 0.00000 0.00000 -0.39251 0.00000 -0.02462 76 6 C 1S -0.00554 -0.00037 0.00000 0.03981 0.00000 77 2S 0.09738 0.04419 0.00000 0.66845 0.00000 78 2PX -0.05704 -0.19918 0.00000 -0.10316 0.00000 79 2PY -0.00110 0.23663 0.00000 -0.17652 0.00000 80 2PZ 0.00000 0.00000 0.02906 0.00000 -0.02229 81 3S -0.81047 0.56830 0.00000 -2.48079 0.00000 82 3PX 0.49041 -0.42610 0.00000 1.38144 0.00000 83 3PY -0.67486 -0.04676 0.00000 -0.67733 0.00000 84 3PZ 0.00000 0.00000 0.26677 0.00000 0.18952 85 4XX -0.28122 -0.15529 0.00000 -0.16637 0.00000 86 4YY 0.37473 0.07697 0.00000 -0.21061 0.00000 87 4ZZ -0.09981 0.10621 0.00000 0.43557 0.00000 88 4XY 0.04855 0.04692 0.00000 0.23789 0.00000 89 4XZ 0.00000 0.00000 -0.35728 0.00000 -0.06314 90 4YZ 0.00000 0.00000 -0.38650 0.00000 -0.12665 91 7 H 1S 0.11397 0.09062 0.00000 0.03391 0.00000 92 2S 0.03920 0.07220 0.00000 -0.13427 0.00000 93 8 H 1S -0.08384 -0.00848 0.00000 0.00679 0.00000 94 2S 0.13890 0.08647 0.00000 0.00921 0.00000 95 9 H 1S 0.07714 0.04887 0.00000 0.03730 0.00000 96 2S -0.07672 0.22289 0.00000 0.03663 0.00000 97 10 H 1S 0.07666 0.02497 0.00000 0.03009 0.00000 98 2S -0.12679 -0.04080 0.00000 0.11234 0.00000 99 11 H 1S -0.18153 -0.02001 0.00000 -0.05339 0.00000 100 2S 0.04968 -0.00432 0.00000 0.04689 0.00000 101 12 O 1S -0.01153 0.01680 0.00000 -0.01325 0.00000 102 2S -0.13615 0.18517 0.00000 -0.20252 0.00000 103 2PX 0.08285 -0.02553 0.00000 0.15421 0.00000 104 2PY -0.03342 0.00678 0.00000 -0.02637 0.00000 105 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.04332 106 3S 0.36355 -0.73810 0.00000 0.49966 0.00000 107 3PX -0.37517 0.16046 0.00000 -0.77250 0.00000 108 3PY 0.11163 0.11454 0.00000 0.12598 0.00000 109 3PZ 0.00000 0.00000 0.00173 0.00000 0.13945 110 4XX 0.33306 -0.03237 0.00000 0.38548 0.00000 111 4YY -0.06890 0.11613 0.00000 -0.04567 0.00000 112 4ZZ -0.35323 0.04819 0.00000 -0.43727 0.00000 113 4XY 0.15872 0.12908 0.00000 0.20144 0.00000 114 4XZ 0.00000 0.00000 0.04958 0.00000 -0.00952 115 4YZ 0.00000 0.00000 0.00062 0.00000 -0.34193 116 13 H 1S -0.28379 0.18839 0.00000 -0.43037 0.00000 117 2S -0.05052 -0.03300 0.00000 -0.06816 0.00000 96 97 98 99 100 V V V V V Eigenvalues -- 2.27614 2.27805 2.33075 2.38539 2.41858 1 1 C 1S 0.00000 0.00000 0.00477 0.00000 0.03023 2 2S 0.00000 0.00000 -0.02085 0.00000 0.77324 3 2PX 0.00000 0.00000 0.20751 0.00000 0.00078 4 2PY 0.00000 0.00000 -0.03269 0.00000 0.38285 5 2PZ -0.07576 0.00959 0.00000 -0.01501 0.00000 6 3S 0.00000 0.00000 -0.79128 0.00000 -3.53121 7 3PX 0.00000 0.00000 1.34574 0.00000 0.22173 8 3PY 0.00000 0.00000 0.93998 0.00000 3.60368 9 3PZ -0.01235 -0.00150 0.00000 -0.09060 0.00000 10 4XX 0.00000 0.00000 -0.05229 0.00000 -0.22368 11 4YY 0.00000 0.00000 0.09299 0.00000 -0.16830 12 4ZZ 0.00000 0.00000 -0.08958 0.00000 0.20007 13 4XY 0.00000 0.00000 -0.12646 0.00000 -0.00009 14 4XZ 0.09196 0.65767 0.00000 -0.00441 0.00000 15 4YZ 0.08924 -0.00474 0.00000 0.83072 0.00000 16 2 C 1S 0.00000 0.00000 -0.03278 0.00000 -0.05059 17 2S 0.00000 0.00000 -0.35803 0.00000 -0.35661 18 2PX 0.00000 0.00000 0.02597 0.00000 0.08060 19 2PY 0.00000 0.00000 0.09196 0.00000 0.08524 20 2PZ -0.03468 0.08057 0.00000 0.03280 0.00000 21 3S 0.00000 0.00000 1.93688 0.00000 3.52822 22 3PX 0.00000 0.00000 1.16393 0.00000 1.97275 23 3PY 0.00000 0.00000 0.46449 0.00000 -0.85544 24 3PZ -0.10529 0.08171 0.00000 0.17918 0.00000 25 4XX 0.00000 0.00000 0.34798 0.00000 0.59411 26 4YY 0.00000 0.00000 -0.03509 0.00000 -0.17365 27 4ZZ 0.00000 0.00000 -0.29827 0.00000 -0.35455 28 4XY 0.00000 0.00000 0.14262 0.00000 -0.15404 29 4XZ 0.15964 0.29226 0.00000 0.38750 0.00000 30 4YZ 0.61326 0.13193 0.00000 -0.07656 0.00000 31 3 C 1S 0.00000 0.00000 -0.01210 0.00000 -0.00646 32 2S 0.00000 0.00000 0.09608 0.00000 0.09684 33 2PX 0.00000 0.00000 0.13301 0.00000 0.01306 34 2PY 0.00000 0.00000 -0.05374 0.00000 -0.00278 35 2PZ 0.05359 0.06569 0.00000 -0.00893 0.00000 36 3S 0.00000 0.00000 -0.10035 0.00000 -1.38672 37 3PX 0.00000 0.00000 -0.31720 0.00000 -0.46833 38 3PY 0.00000 0.00000 -0.01235 0.00000 -0.80894 39 3PZ 0.12549 0.06153 0.00000 -0.15830 0.00000 40 4XX 0.00000 0.00000 -0.01140 0.00000 0.25545 41 4YY 0.00000 0.00000 0.09620 0.00000 -0.15004 42 4ZZ 0.00000 0.00000 -0.09318 0.00000 -0.13275 43 4XY 0.00000 0.00000 -0.21379 0.00000 -0.08345 44 4XZ -0.07616 0.32192 0.00000 -0.19980 0.00000 45 4YZ 0.55914 -0.27821 0.00000 -0.09682 0.00000 46 4 C 1S 0.00000 0.00000 0.00496 0.00000 0.02209 47 2S 0.00000 0.00000 -0.02474 0.00000 -0.02023 48 2PX 0.00000 0.00000 0.14380 0.00000 0.01025 49 2PY 0.00000 0.00000 -0.01896 0.00000 -0.04943 50 2PZ 0.07839 -0.01013 0.00000 0.01700 0.00000 51 3S 0.00000 0.00000 0.29799 0.00000 0.19563 52 3PX 0.00000 0.00000 0.06740 0.00000 -0.01672 53 3PY 0.00000 0.00000 0.14516 0.00000 0.45993 54 3PZ 0.01076 0.00388 0.00000 0.14603 0.00000 55 4XX 0.00000 0.00000 -0.12198 0.00000 0.09828 56 4YY 0.00000 0.00000 0.06386 0.00000 -0.41172 57 4ZZ 0.00000 0.00000 0.07110 0.00000 0.29138 58 4XY 0.00000 0.00000 0.18064 0.00000 0.00966 59 4XZ 0.08958 0.67002 0.00000 -0.00683 0.00000 60 4YZ 0.08891 -0.00445 0.00000 0.18993 0.00000 61 5 C 1S 0.00000 0.00000 0.01596 0.00000 -0.00411 62 2S 0.00000 0.00000 -0.00646 0.00000 0.09420 63 2PX 0.00000 0.00000 0.03211 0.00000 -0.00251 64 2PY 0.00000 0.00000 -0.11309 0.00000 -0.00446 65 2PZ 0.03420 -0.07799 0.00000 -0.00806 0.00000 66 3S 0.00000 0.00000 -0.87682 0.00000 -1.47253 67 3PX 0.00000 0.00000 0.19389 0.00000 0.40996 68 3PY 0.00000 0.00000 -0.36645 0.00000 -0.87356 69 3PZ 0.10472 -0.10244 0.00000 -0.15719 0.00000 70 4XX 0.00000 0.00000 0.06088 0.00000 0.25582 71 4YY 0.00000 0.00000 -0.16561 0.00000 -0.16624 72 4ZZ 0.00000 0.00000 0.08117 0.00000 -0.11483 73 4XY 0.00000 0.00000 -0.15581 0.00000 0.05785 74 4XZ 0.15879 0.30331 0.00000 0.19380 0.00000 75 4YZ 0.61312 0.11523 0.00000 -0.10437 0.00000 76 6 C 1S 0.00000 0.00000 0.01178 0.00000 -0.04737 77 2S 0.00000 0.00000 0.06220 0.00000 -0.33299 78 2PX 0.00000 0.00000 0.02837 0.00000 -0.08413 79 2PY 0.00000 0.00000 -0.13468 0.00000 0.07232 80 2PZ -0.05479 -0.06783 0.00000 0.03450 0.00000 81 3S 0.00000 0.00000 -0.13407 0.00000 3.29410 82 3PX 0.00000 0.00000 0.03071 0.00000 -1.79025 83 3PY 0.00000 0.00000 -0.98476 0.00000 -1.04970 84 3PZ -0.12406 -0.04258 0.00000 0.17987 0.00000 85 4XX 0.00000 0.00000 -0.30157 0.00000 0.56676 86 4YY 0.00000 0.00000 0.20015 0.00000 -0.16088 87 4ZZ 0.00000 0.00000 0.15395 0.00000 -0.33397 88 4XY 0.00000 0.00000 0.00636 0.00000 0.15709 89 4XZ -0.07382 0.31268 0.00000 -0.39164 0.00000 90 4YZ 0.55608 -0.29562 0.00000 -0.07793 0.00000 91 7 H 1S 0.00000 0.00000 0.21739 0.00000 -0.19315 92 2S 0.00000 0.00000 0.09012 0.00000 0.57330 93 8 H 1S 0.00000 0.00000 -0.08484 0.00000 -0.10041 94 2S 0.00000 0.00000 -0.06012 0.00000 -0.11035 95 9 H 1S 0.00000 0.00000 -0.03478 0.00000 0.32162 96 2S 0.00000 0.00000 0.03318 0.00000 0.00710 97 10 H 1S 0.00000 0.00000 0.05736 0.00000 -0.09921 98 2S 0.00000 0.00000 -0.08341 0.00000 -0.12327 99 11 H 1S 0.00000 0.00000 -0.12170 0.00000 -0.22327 100 2S 0.00000 0.00000 0.19490 0.00000 0.62380 101 12 O 1S 0.00000 0.00000 0.03034 0.00000 0.00632 102 2S 0.00000 0.00000 0.37684 0.00000 0.79850 103 2PX 0.00000 0.00000 -0.06963 0.00000 0.04744 104 2PY 0.00000 0.00000 0.04146 0.00000 -0.22801 105 2PZ -0.00148 -0.00044 0.00000 0.05283 0.00000 106 3S 0.00000 0.00000 -1.13828 0.00000 -2.18017 107 3PX 0.00000 0.00000 0.34388 0.00000 -0.12907 108 3PY 0.00000 0.00000 -0.05756 0.00000 1.11343 109 3PZ 0.00385 -0.00328 0.00000 -0.18665 0.00000 110 4XX 0.00000 0.00000 -0.50521 0.00000 0.25450 111 4YY 0.00000 0.00000 0.16104 0.00000 -0.42371 112 4ZZ 0.00000 0.00000 0.54446 0.00000 0.24328 113 4XY 0.00000 0.00000 0.74198 0.00000 0.01676 114 4XZ -0.01758 -0.12685 0.00000 0.01382 0.00000 115 4YZ 0.00722 -0.00274 0.00000 0.58742 0.00000 116 13 H 1S 0.00000 0.00000 0.89027 0.00000 0.03800 117 2S 0.00000 0.00000 -0.10218 0.00000 -0.19776 101 102 103 104 105 V V V V V Eigenvalues -- 2.55215 2.58687 2.59795 2.68257 2.68678 1 1 C 1S 0.01152 -0.08835 0.00000 0.05715 -0.01827 2 2S -0.01214 0.21905 0.00000 0.32222 0.14719 3 2PX -0.01467 0.03300 0.00000 -0.15902 -0.35417 4 2PY -0.00431 0.03357 0.00000 0.31646 -0.09826 5 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 6 3S -0.30022 0.92372 0.00000 -4.05753 0.32644 7 3PX -1.29144 -0.12451 0.00000 -0.68025 -1.87327 8 3PY 0.13578 0.91047 0.00000 2.45398 0.41470 9 3PZ 0.00000 0.00000 -0.00037 0.00000 0.00000 10 4XX -0.08133 0.44827 0.00000 -0.51210 0.02771 11 4YY 0.02009 0.02609 0.00000 0.10527 0.10605 12 4ZZ 0.07269 -0.67291 0.00000 0.27586 -0.11120 13 4XY 0.24003 -0.01466 0.00000 0.14557 0.34355 14 4XZ 0.00000 0.00000 -0.53166 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00188 0.00000 0.00000 16 2 C 1S 0.06182 0.02177 0.00000 -0.01395 0.04473 17 2S 0.32108 -0.07432 0.00000 -0.31893 0.08774 18 2PX 0.02338 -0.17786 0.00000 0.10389 -0.09991 19 2PY 0.12729 -0.22961 0.00000 0.32753 -0.03879 20 2PZ 0.00000 0.00000 -0.00077 0.00000 0.00000 21 3S -2.62300 0.64512 0.00000 2.17532 -1.46684 22 3PX -0.89256 0.31045 0.00000 1.67351 -1.05176 23 3PY 0.59573 -0.73750 0.00000 -0.58368 -0.99342 24 3PZ 0.00000 0.00000 0.00478 0.00000 0.00000 25 4XX -0.15001 -0.02814 0.00000 0.39334 -0.31674 26 4YY -0.33324 -0.09999 0.00000 -0.33285 0.10521 27 4ZZ 0.47453 0.20573 0.00000 -0.04941 0.27492 28 4XY 0.36439 -0.31421 0.00000 0.01570 -0.66425 29 4XZ 0.00000 0.00000 -0.26549 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.46422 0.00000 0.00000 31 3 C 1S -0.07309 0.05248 0.00000 0.02147 -0.01576 32 2S -0.26013 0.22588 0.00000 0.35949 -0.09250 33 2PX 0.08831 -0.22587 0.00000 -0.06637 -0.06405 34 2PY 0.07008 0.23151 0.00000 0.18957 -0.00695 35 2PZ 0.00000 0.00000 0.00113 0.00000 0.00000 36 3S 2.55985 -2.85530 0.00000 -2.80147 -0.10470 37 3PX 1.04222 -1.44034 0.00000 -1.77850 0.62307 38 3PY 0.70671 -0.54635 0.00000 -0.13301 -0.25554 39 3PZ 0.00000 0.00000 -0.00189 0.00000 0.00000 40 4XX 0.29847 -0.19954 0.00000 -0.70949 0.00898 41 4YY 0.29407 -0.12703 0.00000 0.55578 0.01215 42 4ZZ -0.56335 0.33692 0.00000 0.10519 -0.11285 43 4XY 0.23325 0.19625 0.00000 -0.11529 -0.51018 44 4XZ 0.00000 0.00000 0.27005 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.46776 0.00000 0.00000 46 4 C 1S 0.01238 -0.10378 0.00000 -0.06781 0.01573 47 2S 0.03110 -0.38411 0.00000 -0.29496 -0.14505 48 2PX 0.17061 0.03361 0.00000 0.08782 0.18493 49 2PY -0.02052 0.13282 0.00000 0.16284 -0.13272 50 2PZ 0.00000 0.00000 0.00012 0.00000 0.00000 51 3S -0.38476 4.13208 0.00000 4.21548 -0.27161 52 3PX 0.74790 0.13813 0.00000 -0.05268 -0.11159 53 3PY -0.20826 2.30287 0.00000 2.01252 0.17754 54 3PZ 0.00000 0.00000 0.00005 0.00000 0.00000 55 4XX -0.09724 0.63173 0.00000 -0.07660 -0.15256 56 4YY 0.01473 0.03270 0.00000 0.56652 0.03205 57 4ZZ 0.09126 -0.71465 0.00000 -0.39084 0.09194 58 4XY 0.43448 0.09147 0.00000 -0.08821 -0.21943 59 4XZ 0.00000 0.00000 0.54247 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00014 0.00000 0.00000 61 5 C 1S 0.06087 0.07068 0.00000 0.04893 0.04552 62 2S 0.22387 0.27211 0.00000 0.43518 0.09510 63 2PX 0.01597 0.26322 0.00000 -0.01707 -0.14425 64 2PY -0.15652 0.20854 0.00000 0.01603 -0.41068 65 2PZ 0.00000 0.00000 -0.00096 0.00000 0.00000 66 3S -2.12498 -3.52139 0.00000 -3.45908 -1.55099 67 3PX 0.80434 1.69003 0.00000 2.21831 0.47097 68 3PY -0.67743 -0.69257 0.00000 -0.53409 -1.14835 69 3PZ 0.00000 0.00000 0.00202 0.00000 0.00000 70 4XX -0.23876 -0.29867 0.00000 -0.50986 0.47760 71 4YY -0.27201 -0.17666 0.00000 0.23926 -0.71861 72 4ZZ 0.47352 0.46684 0.00000 0.27946 0.27549 73 4XY 0.29749 -0.14675 0.00000 -0.14916 -0.04531 74 4XZ 0.00000 0.00000 0.27058 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.46919 0.00000 0.00000 76 6 C 1S -0.07151 0.00982 0.00000 -0.06489 -0.07789 77 2S -0.34970 -0.16640 0.00000 -0.38787 -0.08827 78 2PX -0.03240 0.20093 0.00000 -0.17947 -0.07309 79 2PY -0.06750 -0.25223 0.00000 0.21087 -0.29821 80 2PZ 0.00000 0.00000 0.00080 0.00000 0.00000 81 3S 2.87140 1.24632 0.00000 4.03278 3.17249 82 3PX -1.05897 -0.49793 0.00000 -2.46335 -1.01037 83 3PY -0.56514 -0.95342 0.00000 -0.48461 -0.55414 84 3PZ 0.00000 0.00000 -0.00447 0.00000 0.00000 85 4XX 0.17025 -0.04918 0.00000 0.42119 -0.23062 86 4YY 0.38583 0.00657 0.00000 -0.08338 0.67390 87 4ZZ -0.54981 0.11853 0.00000 -0.35619 -0.45604 88 4XY 0.25923 0.43096 0.00000 -0.43785 -0.28409 89 4XZ 0.00000 0.00000 -0.26731 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.46648 0.00000 0.00000 91 7 H 1S -0.26580 -0.08674 0.00000 0.09981 0.08093 92 2S 0.32559 0.26727 0.00000 0.47567 0.17347 93 8 H 1S 0.26959 0.06403 0.00000 0.03206 -0.14603 94 2S -0.34754 -0.41201 0.00000 -0.50079 -0.17732 95 9 H 1S -0.00990 0.02021 0.00000 -0.28247 0.01945 96 2S -0.04393 0.51426 0.00000 0.55791 0.03969 97 10 H 1S -0.27106 -0.00831 0.00000 0.20623 0.24825 98 2S 0.39476 -0.31551 0.00000 -0.42678 0.02295 99 11 H 1S 0.29366 -0.03330 0.00000 -0.00238 -0.10711 100 2S -0.30800 0.20268 0.00000 0.44047 0.00933 101 12 O 1S 0.00495 0.01422 0.00000 0.00548 0.00823 102 2S 0.02879 0.46878 0.00000 0.28214 0.08915 103 2PX -0.05573 -0.01180 0.00000 0.00523 -0.05523 104 2PY 0.01414 -0.08751 0.00000 -0.04321 0.00810 105 2PZ 0.00000 0.00000 0.00057 0.00000 0.00000 106 3S -0.10664 -1.31573 0.00000 -0.90016 -0.38999 107 3PX 0.31555 0.09295 0.00000 0.04797 0.33596 108 3PY -0.06582 0.61881 0.00000 0.42577 0.11205 109 3PZ 0.00000 0.00000 0.00054 0.00000 0.00000 110 4XX -0.08791 0.10439 0.00000 0.08453 0.04999 111 4YY 0.05099 -0.28967 0.00000 -0.16997 -0.07026 112 4ZZ 0.06491 0.26450 0.00000 0.07729 0.05330 113 4XY 0.04640 0.04496 0.00000 -0.04489 -0.08004 114 4XZ 0.00000 0.00000 0.07309 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00347 0.00000 0.00000 116 13 H 1S 0.16981 0.13127 0.00000 0.02214 0.06467 117 2S -0.01725 -0.03502 0.00000 -0.11627 0.02994 106 107 108 109 110 V V V V V Eigenvalues -- 2.69307 2.75562 2.91914 3.02246 3.32748 1 1 C 1S 0.01989 0.00489 -0.15494 -0.00253 0.04153 2 2S 0.50424 0.02334 -0.05304 0.00801 0.29933 3 2PX 0.17508 0.10093 -0.00951 0.35881 -0.00037 4 2PY 0.07520 0.00552 0.31504 0.01270 0.17688 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -2.61706 -0.10532 6.05532 0.14976 -3.41335 7 3PX 1.18439 -0.02300 0.08418 1.67746 0.13389 8 3PY 2.43280 -0.08738 -1.01153 -0.08956 2.42416 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.36002 -0.01767 -0.41740 -0.00742 -0.78191 11 4YY 0.23668 -0.00211 0.79317 0.01000 0.47698 12 4ZZ 0.08533 0.04230 -0.79006 -0.00690 0.15004 13 4XY -0.12336 -0.66018 0.01327 -0.86092 -0.01111 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 -0.09691 -0.01148 0.07113 -0.00065 -0.07584 17 2S -0.32626 0.17662 0.45006 0.04216 -0.07957 18 2PX 0.12264 0.20953 0.00373 0.22188 0.09364 19 2PY -0.15423 0.02457 0.12025 0.31291 -0.03300 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 5.20502 0.27707 -4.57310 -0.05744 3.76253 22 3PX 2.14643 -0.22502 -2.10827 0.74711 1.90570 23 3PY -1.55899 -0.17368 1.09132 1.42985 -1.12368 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.17639 0.26208 -0.20104 0.56476 -0.17397 26 4YY 0.70831 -0.10933 -0.15359 -0.53667 0.36227 27 4ZZ -0.53752 -0.06633 0.34079 -0.00692 -0.30826 28 4XY 0.12120 -0.08598 0.08307 0.31990 0.55722 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 0.07203 -0.03366 -0.07585 -0.00592 0.07564 32 2S 0.34219 0.13288 -0.44512 0.01919 0.08257 33 2PX 0.10023 0.25022 0.08269 -0.14034 -0.08419 34 2PY -0.41019 -0.07698 -0.01038 0.29487 -0.04954 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -4.20163 0.95408 4.61614 0.22621 -3.74589 37 3PX -1.71128 0.74522 2.40534 -0.67764 -1.83268 38 3PY -1.65818 -0.81779 1.44923 1.34211 -1.04777 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.06892 0.41074 0.08888 -0.45936 0.17776 41 4YY -0.50970 -0.20509 0.28575 0.48334 -0.35724 42 4ZZ 0.40789 -0.18526 -0.35345 -0.02675 0.30659 43 4XY -0.20642 -0.50800 -0.05880 0.25761 0.55066 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 -0.01858 0.00192 0.06454 0.00257 -0.07512 47 2S -0.45339 -0.01913 0.34915 0.00696 -0.10920 48 2PX -0.15460 0.49195 0.00810 -0.29006 -0.00328 49 2PY -0.11142 -0.01242 -0.08676 -0.00417 0.08934 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 2.49895 0.00147 -4.56164 -0.14438 3.68341 52 3PX -0.08085 1.53068 0.03045 -1.45486 -0.02478 53 3PY 1.70734 0.03097 -2.70245 -0.08099 2.11912 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.35207 -0.04354 -0.32037 -0.02160 0.64560 56 4YY 0.48128 0.03432 0.02827 0.01151 -0.44524 57 4ZZ -0.10015 0.01073 0.27779 0.01124 -0.30854 58 4XY 0.04346 0.84932 0.01964 -0.57226 -0.00413 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 0.02609 0.03815 -0.07642 0.00154 0.07559 62 2S 0.24392 -0.10644 -0.45107 -0.03594 0.07489 63 2PX -0.02300 0.22995 -0.06923 -0.14895 0.08497 64 2PY -0.16534 0.02756 0.01041 -0.29859 -0.05137 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -3.02437 -1.17515 4.63036 0.04281 -3.73751 67 3PX 0.88437 0.76715 -2.41341 -0.82351 1.77417 68 3PY -1.19786 0.66122 1.51527 -1.27051 -1.07972 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.13205 -0.39723 0.05926 0.45775 0.18517 71 4YY -0.08594 0.15689 0.31916 -0.46471 -0.35997 72 4ZZ 0.12301 0.21372 -0.35616 0.00860 0.30683 73 4XY 0.59779 -0.42826 0.04043 0.28446 -0.54763 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 -0.02375 0.00265 0.07425 0.00287 -0.07309 77 2S -0.16924 -0.16479 0.45676 -0.00652 -0.07452 78 2PX -0.06975 0.18804 -0.01231 0.21781 -0.08909 79 2PY 0.01624 -0.03273 0.13510 -0.30292 -0.04000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 2.29309 -0.03367 -4.74922 -0.21010 3.59926 82 3PX -0.83607 -0.19448 2.17236 0.90369 -1.79791 83 3PY -1.78276 0.05967 1.09387 -1.35592 -1.21579 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.14095 -0.31669 -0.17799 -0.58080 -0.18447 86 4YY 0.30417 0.19463 -0.18464 0.52772 0.36928 87 4ZZ -0.10664 0.01496 0.35502 0.01562 -0.29796 88 4XY 0.41239 -0.06305 -0.09296 0.33030 -0.54761 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.05573 0.12556 0.08403 0.01719 0.27330 92 2S 0.43639 -0.05370 -0.52393 -0.03644 0.37318 93 8 H 1S 0.29235 -0.00906 0.05686 0.00144 -0.24957 94 2S -0.39101 -0.07250 0.66622 0.01984 -0.33732 95 9 H 1S -0.17939 -0.01379 -0.10947 -0.00771 0.25277 96 2S 0.46341 0.01319 -0.56514 -0.01487 0.36274 97 10 H 1S 0.06561 0.04267 0.05238 0.01250 -0.25280 98 2S -0.54363 0.03588 0.65390 0.01140 -0.34888 99 11 H 1S 0.06976 -0.13497 0.07596 -0.02310 0.26602 100 2S 0.54545 0.03641 -0.49833 -0.00564 0.39230 101 12 O 1S 0.00847 -0.00532 0.04958 0.00144 0.01543 102 2S 0.24308 -0.07972 0.62613 -0.03305 0.18933 103 2PX 0.05836 -0.01046 0.02799 -0.01208 0.01910 104 2PY -0.02197 0.00119 -0.06741 -0.00714 0.03089 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.98849 0.21559 -1.80420 0.05796 -0.89477 107 3PX -0.30318 0.02038 -0.08815 -0.06706 -0.08036 108 3PY 0.51961 -0.01636 1.26359 0.04179 0.43286 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.24571 0.08553 0.51935 0.07091 0.16531 111 4YY -0.25961 -0.02720 -0.77391 -0.02572 -0.22589 112 4ZZ 0.00870 -0.08782 0.45146 -0.02307 0.05352 113 4XY 0.04186 -0.39676 -0.01091 -0.28202 -0.01824 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.12717 -0.21757 -0.03645 -0.13550 -0.04592 117 2S -0.04729 0.06858 -0.08076 0.02364 -0.06216 111 112 113 114 115 V V V V V Eigenvalues -- 3.86588 4.05089 4.10421 4.13112 4.31909 1 1 C 1S 0.01373 -0.15500 -0.00246 0.23100 0.00332 2 2S -0.44123 1.12130 0.01831 -1.41452 -0.01870 3 2PX -0.00465 0.00214 -0.16783 -0.00178 -0.16602 4 2PY 0.02904 -0.09622 -0.00281 0.04277 -0.00109 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.78368 0.08815 0.00029 -0.45693 -0.01362 7 3PX 0.33029 -0.07710 0.03885 0.02678 0.28937 8 3PY -3.68366 0.17004 0.04246 1.03846 0.03141 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.19878 -0.50959 -0.00680 0.74811 0.01464 11 4YY 0.12855 -0.68987 -0.01258 1.01741 0.01383 12 4ZZ 0.16310 -0.60677 -0.01108 0.88148 0.01185 13 4XY 0.00408 0.00014 0.15878 0.00050 0.13788 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 0.00090 -0.18565 -0.24506 0.17547 -0.24278 17 2S 0.32177 1.24401 1.51585 -1.13725 1.43841 18 2PX -0.02320 0.03659 -0.07123 -0.02951 -0.06327 19 2PY -0.03904 -0.03946 -0.05685 -0.11284 0.13248 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -1.96784 0.46669 0.67529 -0.16806 1.57393 22 3PX -1.33850 -0.00545 0.08321 0.30931 0.24840 23 3PY 1.30650 -0.05167 -0.02890 -0.17147 -0.19311 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.20265 -0.70422 -0.98762 0.62213 -0.95514 26 4YY -0.05521 -0.65961 -0.86373 0.78962 -1.15510 27 4ZZ 0.00646 -0.71798 -0.95796 0.68173 -0.91533 28 4XY 0.03794 0.01841 -0.03110 -0.04387 -0.05298 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 -0.03939 -0.19835 -0.24099 -0.11709 0.24187 32 2S 0.15047 1.35907 1.48707 0.71404 -1.44517 33 2PX 0.03721 0.04537 -0.07229 0.05876 0.06504 34 2PY 0.05157 0.01977 0.05979 -0.16895 0.13022 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 1.81536 0.27943 0.66056 0.01661 -1.48986 37 3PX 0.56469 -0.08525 0.09711 -0.11300 -0.22427 38 3PY 0.58665 -0.08159 -0.02174 0.03278 -0.21770 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.10636 -0.75590 -0.97344 -0.32777 0.95615 41 4YY -0.08864 -0.72180 -0.84121 -0.56058 1.15576 42 4ZZ -0.12337 -0.76971 -0.94208 -0.46365 0.91213 43 4XY -0.01030 -0.04970 0.02853 -0.06731 -0.05379 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 -0.02347 -0.19906 0.00196 -0.29594 0.00107 47 2S 0.38220 1.33615 -0.01404 1.77227 -0.00813 48 2PX -0.00398 0.00186 -0.16952 -0.00232 0.16266 49 2PY 0.02096 0.05467 0.00047 -0.05940 0.00046 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -1.15626 0.45866 0.00414 1.10703 -0.00165 52 3PX -0.07381 0.01293 0.11418 -0.00123 -0.19427 53 3PY -0.81044 -0.00441 0.00800 0.24677 0.00430 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.18717 -0.68469 0.00873 -1.09868 0.00646 56 4YY -0.15023 -0.76885 0.00835 -1.12629 0.00487 57 4ZZ -0.10548 -0.76960 0.00786 -1.15359 0.00408 58 4XY -0.00687 0.00194 -0.15634 -0.00194 0.14488 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 -0.03533 -0.20088 0.24128 -0.11202 -0.24399 62 2S 0.13046 1.37680 -1.48486 0.68046 1.45907 63 2PX -0.03532 -0.04565 -0.07036 -0.05974 0.06705 64 2PY 0.04595 0.02002 -0.05781 -0.16852 -0.13078 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 1.73691 0.29007 -0.70450 0.00450 1.47390 67 3PX -0.71227 0.11638 0.10901 0.10601 -0.22058 68 3PY 0.44090 -0.06081 0.00458 0.03194 0.20782 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.08366 -0.76788 0.97114 -0.30666 -0.96590 71 4YY -0.09120 -0.73031 0.84356 -0.53985 -1.16531 72 4ZZ -0.10602 -0.78000 0.94252 -0.44383 -0.92071 73 4XY 0.01417 0.04862 0.02828 0.06833 -0.05484 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 0.01405 -0.18945 0.23936 0.17853 0.24136 77 2S 0.27240 1.25640 -1.48733 -1.15047 -1.43424 78 2PX 0.01242 -0.03559 -0.07173 0.02930 -0.06083 79 2PY -0.04149 -0.03868 0.05873 -0.11205 -0.13412 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -2.27538 0.55888 -0.60918 -0.21170 -1.53178 82 3PX 1.63428 -0.05787 0.05376 -0.29085 0.22823 83 3PY 0.99851 0.00536 -0.00369 -0.18420 0.17254 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.17814 -0.71289 0.97112 0.63258 0.94836 86 4YY -0.00747 -0.66958 0.84123 0.79593 1.15101 87 4ZZ 0.05658 -0.73215 0.93607 0.69337 0.91023 88 4XY -0.02357 -0.02187 -0.02880 0.04500 -0.04924 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.04853 0.08505 -0.10188 -0.04773 -0.07472 92 2S -0.60894 -0.14486 0.16195 0.25986 0.15816 93 8 H 1S 0.03244 0.09369 -0.10248 0.04318 0.08022 94 2S 0.11813 -0.20034 0.15191 -0.07602 -0.15136 95 9 H 1S -0.01308 0.09496 -0.00041 0.12758 0.00000 96 2S -0.22891 -0.16490 0.00370 -0.15333 0.00244 97 10 H 1S 0.02354 0.09483 0.10278 0.04458 -0.07934 98 2S 0.09043 -0.19225 -0.15484 -0.08168 0.14892 99 11 H 1S -0.07457 0.08842 0.10550 -0.04680 0.07641 100 2S -0.51712 -0.15795 -0.15594 0.25868 -0.15335 101 12 O 1S -0.55008 0.05014 0.00882 0.06874 0.00532 102 2S -0.39090 -0.00492 0.00976 0.19473 0.00693 103 2PX 0.06560 -0.01269 -0.00950 0.00370 -0.00057 104 2PY 0.18766 -0.03275 -0.00127 -0.01630 -0.00028 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 6.51215 -0.50682 -0.10912 -1.18054 -0.06821 107 3PX -0.26133 0.05540 0.03150 -0.01622 -0.01965 108 3PY -1.28743 -0.02340 0.00661 0.48437 0.00923 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -1.88237 0.12546 0.02375 0.30196 0.01911 111 4YY -1.55890 0.28575 0.02953 -0.03842 0.01318 112 4ZZ -1.91011 0.15687 0.03317 0.27170 0.01895 113 4XY -0.02658 0.00878 0.00037 -0.00318 0.00122 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.01287 0.02056 0.01241 -0.01980 -0.00378 117 2S -0.41974 0.06013 0.01647 0.00037 0.01543 116 117 V V Eigenvalues -- 4.36684 4.68050 1 1 C 1S -0.28498 0.27038 2 2S 1.72935 -1.34840 3 2PX -0.00131 0.00112 4 2PY 0.05041 -0.10283 5 2PZ 0.00000 0.00000 6 3S 1.34625 -3.59322 7 3PX -0.02125 0.00114 8 3PY -1.27001 2.44717 9 3PZ 0.00000 0.00000 10 4XX -1.24908 1.30291 11 4YY -1.33153 1.17434 12 4ZZ -1.05343 0.92278 13 4XY -0.00008 0.00209 14 4XZ 0.00000 0.00000 15 4YZ 0.00000 0.00000 16 2 C 1S 0.08129 -0.21796 17 2S -0.45558 1.01953 18 2PX 0.11809 -0.14128 19 2PY 0.10231 0.06072 20 2PZ 0.00000 0.00000 21 3S -0.79952 3.75488 22 3PX -0.44274 1.55676 23 3PY 0.12601 -0.96603 24 3PZ 0.00000 0.00000 25 4XX 0.43192 -0.88946 26 4YY 0.26678 -1.02314 27 4ZZ 0.30780 -0.75475 28 4XY 0.09618 -0.16987 29 4XZ 0.00000 0.00000 30 4YZ 0.00000 0.00000 31 3 C 1S 0.17797 0.18645 32 2S -1.02923 -0.88585 33 2PX 0.14805 0.09913 34 2PY -0.03989 0.05452 35 2PZ 0.00000 0.00000 36 3S -0.96903 -3.43387 37 3PX -0.25937 -1.23771 38 3PY 0.03206 -0.77133 39 3PZ 0.00000 0.00000 40 4XX 0.81600 0.75615 41 4YY 0.73840 0.90226 42 4ZZ 0.67161 0.63374 43 4XY -0.13882 -0.13003 44 4XZ 0.00000 0.00000 45 4YZ 0.00000 0.00000 46 4 C 1S -0.27044 -0.19337 47 2S 1.63949 0.88178 48 2PX 0.00117 -0.00000 49 2PY -0.14346 -0.13173 50 2PZ 0.00000 0.00000 51 3S 1.77676 3.25126 52 3PX 0.00297 -0.00207 53 3PY 0.33188 1.45812 54 3PZ 0.00000 0.00000 55 4XX -1.35993 -0.95623 56 4YY -1.08918 -0.70479 57 4ZZ -1.00911 -0.66766 58 4XY 0.00113 -0.00023 59 4XZ 0.00000 0.00000 60 4YZ 0.00000 0.00000 61 5 C 1S 0.17493 0.18736 62 2S -1.01104 -0.88884 63 2PX -0.14755 -0.09943 64 2PY -0.04245 0.05511 65 2PZ 0.00000 0.00000 66 3S -0.94470 -3.45020 67 3PX 0.26569 1.23717 68 3PY 0.04319 -0.78151 69 3PZ 0.00000 0.00000 70 4XX 0.80382 0.75922 71 4YY 0.72283 0.90584 72 4ZZ 0.66017 0.63699 73 4XY 0.13789 0.13037 74 4XZ 0.00000 0.00000 75 4YZ 0.00000 0.00000 76 6 C 1S 0.08576 -0.21975 77 2S -0.48514 1.02813 78 2PX -0.11850 0.14014 79 2PY 0.10038 0.06226 80 2PZ 0.00000 0.00000 81 3S -0.80331 3.77536 82 3PX 0.42786 -1.55435 83 3PY 0.14813 -0.97819 84 3PZ 0.00000 0.00000 85 4XX 0.45042 -0.89527 86 4YY 0.28872 -1.03021 87 4ZZ 0.32503 -0.76135 88 4XY -0.09786 0.16994 89 4XZ 0.00000 0.00000 90 4YZ 0.00000 0.00000 91 7 H 1S -0.05011 0.11076 92 2S -0.06831 0.25126 93 8 H 1S -0.05379 -0.07655 94 2S 0.08799 -0.13372 95 9 H 1S 0.08017 0.08384 96 2S -0.18391 0.16014 97 10 H 1S -0.05399 -0.07654 98 2S 0.09163 -0.13388 99 11 H 1S -0.04677 0.10859 100 2S -0.07670 0.25718 101 12 O 1S -0.05680 0.06282 102 2S -0.25028 0.27961 103 2PX -0.00565 0.00355 104 2PY 0.02637 -0.03518 105 2PZ 0.00000 0.00000 106 3S 1.13220 -1.37901 107 3PX 0.01922 -0.00656 108 3PY -0.53531 0.53820 109 3PZ 0.00000 0.00000 110 4XX -0.25174 0.23952 111 4YY 0.13325 -0.06098 112 4ZZ -0.27198 0.28456 113 4XY 0.00021 0.00398 114 4XZ 0.00000 0.00000 115 4YZ 0.00000 0.00000 116 13 H 1S 0.00441 0.01297 117 2S 0.02409 -0.02627 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05053 2 2S -0.06884 0.35296 3 2PX -0.00147 0.00473 0.45131 4 2PY 0.02173 -0.04797 0.00503 0.30838 5 2PZ 0.00000 -0.00000 0.00000 0.00000 0.35570 6 3S -0.16191 0.26073 0.01109 -0.04102 -0.00000 7 3PX 0.00603 -0.01204 0.06760 -0.02137 0.00000 8 3PY 0.03377 -0.03450 -0.00837 0.03110 0.00000 9 3PZ 0.00000 -0.00000 0.00000 0.00000 0.20416 10 4XX -0.01681 -0.00218 0.00026 -0.01111 -0.00000 11 4YY -0.01552 -0.00500 -0.00060 0.02017 0.00000 12 4ZZ -0.01023 -0.01700 0.00001 -0.00076 -0.00000 13 4XY 0.00042 -0.00115 -0.01769 -0.00222 -0.00000 14 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 15 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00852 16 2 C 1S 0.01670 -0.03471 0.06989 0.03493 0.00000 17 2S -0.03515 0.06328 -0.14255 -0.06616 -0.00000 18 2PX -0.06889 0.14569 -0.24080 -0.13120 -0.00000 19 2PY -0.04164 0.09416 -0.15122 -0.04678 0.00000 20 2PZ -0.00000 0.00000 -0.00000 0.00000 0.21832 21 3S 0.01945 -0.00187 -0.16018 -0.11378 -0.00000 22 3PX 0.00425 0.01810 -0.08394 -0.05629 -0.00000 23 3PY -0.01666 0.02862 -0.09265 0.02338 0.00000 24 3PZ -0.00000 0.00000 -0.00000 0.00000 0.15452 25 4XX -0.00416 0.00803 0.00250 -0.00700 -0.00000 26 4YY 0.00077 -0.00330 0.00199 0.00844 0.00000 27 4ZZ 0.00159 -0.00420 0.00612 0.00378 0.00000 28 4XY -0.00484 0.00978 -0.01183 -0.00114 0.00000 29 4XZ -0.00000 0.00000 -0.00000 0.00000 0.01108 30 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00709 31 3 C 1S -0.00365 0.00997 -0.01019 -0.00782 -0.00000 32 2S 0.00983 -0.02312 0.02673 0.01891 0.00000 33 2PX 0.00575 -0.01371 0.01793 0.00897 0.00000 34 2PY 0.01693 -0.04542 0.03549 0.01989 -0.00000 35 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.01812 36 3S -0.01289 0.00077 0.00700 0.06596 0.00000 37 3PX -0.01107 0.01066 -0.00222 -0.00841 -0.00000 38 3PY 0.00206 -0.01452 0.00297 0.03998 0.00000 39 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.02867 40 4XX -0.00044 0.00137 -0.00135 -0.00013 -0.00000 41 4YY -0.00059 0.00110 -0.00302 -0.00208 0.00000 42 4ZZ 0.00004 0.00028 0.00011 0.00015 0.00000 43 4XY -0.00200 0.00437 -0.00822 -0.00471 -0.00000 44 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00348 45 4YZ -0.00000 0.00000 -0.00000 0.00000 0.01067 46 4 C 1S -0.00342 0.00585 -0.00001 -0.00766 -0.00000 47 2S 0.00501 -0.01117 0.00034 0.01713 0.00000 48 2PX -0.00005 -0.00019 -0.03246 -0.00018 -0.00000 49 2PY 0.00734 -0.01617 0.00023 0.02504 -0.00000 50 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.13575 51 3S 0.02990 -0.04128 -0.00246 0.03914 0.00000 52 3PX 0.00014 -0.00075 -0.01560 -0.00307 -0.00000 53 3PY 0.01588 -0.02067 -0.00160 0.00680 -0.00000 54 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.11152 55 4XX -0.00031 0.00101 -0.00004 0.00016 0.00000 56 4YY 0.00033 -0.00122 0.00003 -0.00050 0.00000 57 4ZZ -0.00061 0.00074 0.00006 -0.00013 0.00000 58 4XY 0.00001 -0.00004 -0.00290 -0.00010 -0.00000 59 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00011 60 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00089 61 5 C 1S -0.00407 0.01094 0.01002 -0.00575 -0.00000 62 2S 0.01029 -0.02430 -0.02613 0.01669 0.00000 63 2PX -0.00586 0.01436 0.01794 -0.00800 -0.00000 64 2PY 0.01840 -0.04883 -0.03470 0.01304 -0.00000 65 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.01425 66 3S -0.00779 -0.01092 -0.00037 0.03713 0.00000 67 3PX 0.00967 -0.00810 -0.00479 0.01090 0.00000 68 3PY 0.00547 -0.02270 -0.00166 0.01797 -0.00000 69 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.02349 70 4XX -0.00053 0.00159 0.00146 0.00033 0.00000 71 4YY -0.00051 0.00095 0.00303 -0.00251 0.00000 72 4ZZ -0.00005 0.00049 -0.00002 0.00063 0.00000 73 4XY 0.00208 -0.00463 -0.00817 0.00422 0.00000 74 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00347 75 4YZ -0.00000 0.00000 0.00000 0.00000 0.01082 76 6 C 1S 0.01762 -0.03716 -0.06909 0.02958 0.00000 77 2S -0.03666 0.06763 0.14291 -0.05744 -0.00000 78 2PX 0.07121 -0.15319 -0.24089 0.11900 0.00000 79 2PY -0.04439 0.10104 0.15072 -0.03237 0.00000 80 2PZ -0.00000 0.00000 0.00000 0.00000 0.21970 81 3S 0.00518 0.03038 0.14131 -0.04055 -0.00000 82 3PX 0.00016 -0.02755 -0.07404 0.04247 0.00000 83 3PY -0.01653 0.02777 0.09261 0.01615 0.00000 84 3PZ -0.00000 0.00000 0.00000 0.00000 0.15068 85 4XX -0.00438 0.00840 -0.00260 -0.00683 -0.00000 86 4YY 0.00086 -0.00357 -0.00180 0.00823 0.00000 87 4ZZ 0.00175 -0.00454 -0.00594 0.00332 0.00000 88 4XY 0.00504 -0.01025 -0.01220 0.00076 -0.00000 89 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.01143 90 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00660 91 7 H 1S 0.01081 -0.02451 -0.04982 0.01947 0.00000 92 2S 0.01941 -0.03508 -0.09973 0.00202 -0.00000 93 8 H 1S -0.00942 0.02256 0.02975 -0.01082 -0.00000 94 2S -0.01480 0.03193 0.05191 -0.02471 -0.00000 95 9 H 1S 0.00006 -0.00027 -0.00001 -0.00777 -0.00000 96 2S 0.00365 -0.00611 -0.00057 -0.01109 -0.00000 97 10 H 1S -0.00900 0.02117 -0.02988 -0.01347 -0.00000 98 2S -0.01457 0.03069 -0.05294 -0.02784 -0.00000 99 11 H 1S 0.01145 -0.02509 0.05019 0.01738 0.00000 100 2S 0.01889 -0.03218 0.09978 0.01435 0.00000 101 12 O 1S 0.00444 -0.00352 0.00295 -0.03341 -0.00000 102 2S -0.00607 0.00253 -0.00240 0.07640 0.00000 103 2PX 0.00805 -0.02250 -0.00129 -0.05135 -0.00000 104 2PY 0.06556 -0.13487 -0.00361 -0.33742 -0.00000 105 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.06127 106 3S 0.00115 -0.03027 -0.02767 0.07573 0.00000 107 3PX 0.00665 -0.01814 0.00047 -0.04888 -0.00000 108 3PY 0.04174 -0.07873 -0.00915 -0.21757 -0.00000 109 3PZ 0.00000 -0.00000 -0.00000 -0.00000 0.02446 110 4XX 0.00228 -0.00266 0.00172 -0.00224 -0.00000 111 4YY -0.00729 0.01263 0.00228 0.00961 -0.00000 112 4ZZ 0.00269 -0.00332 0.00167 -0.00420 -0.00000 113 4XY -0.00254 0.00543 -0.00937 0.01231 0.00000 114 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00220 115 4YZ -0.00000 0.00000 0.00000 -0.00000 -0.00925 116 13 H 1S 0.00981 -0.01938 0.02030 -0.05198 -0.00000 117 2S 0.00165 -0.00119 0.03340 -0.03824 -0.00000 6 7 8 9 10 6 3S 0.22020 7 3PX -0.00990 0.02125 8 3PY -0.03000 -0.00175 0.02352 9 3PZ -0.00000 0.00000 0.00000 0.11838 10 4XX -0.00289 0.00105 0.00135 0.00000 0.00139 11 4YY -0.00202 -0.00118 -0.00143 -0.00000 -0.00130 12 4ZZ -0.01137 0.00065 0.00182 -0.00000 0.00038 13 4XY -0.00080 -0.00090 0.00128 0.00000 0.00001 14 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 -0.00000 -0.00000 -0.00386 -0.00000 16 2 C 1S 0.00426 0.00021 -0.00079 -0.00000 -0.00444 17 2S 0.02307 -0.01034 -0.01426 -0.00000 0.00671 18 2PX 0.13591 -0.03081 -0.03612 -0.00000 -0.00393 19 2PY 0.03748 -0.02349 0.03432 0.00000 0.00872 20 2PZ 0.00000 -0.00000 0.00000 0.11801 0.00000 21 3S -0.02749 0.00516 0.00279 0.00000 0.00948 22 3PX 0.01665 -0.00493 -0.00363 0.00000 0.00034 23 3PY 0.00419 -0.01834 0.01050 0.00000 0.00194 24 3PZ 0.00000 -0.00000 0.00000 0.08380 -0.00000 25 4XX 0.00431 0.00064 0.00025 0.00000 0.00057 26 4YY -0.00197 -0.00014 -0.00011 0.00000 -0.00045 27 4ZZ -0.00186 0.00045 0.00080 0.00000 -0.00034 28 4XY 0.01024 -0.00343 -0.00173 0.00000 -0.00048 29 4XZ 0.00000 -0.00000 0.00000 0.00624 -0.00000 30 4YZ -0.00000 0.00000 0.00000 0.00449 -0.00000 31 3 C 1S -0.00480 -0.00214 0.00907 0.00000 0.00099 32 2S -0.00871 0.00795 -0.00904 -0.00000 -0.00199 33 2PX -0.05061 0.03983 0.00431 0.00000 0.00003 34 2PY -0.02696 0.00765 -0.03269 -0.00000 -0.00379 35 2PZ -0.00000 0.00000 -0.00000 -0.02094 -0.00000 36 3S 0.01240 -0.00284 -0.00999 -0.00000 -0.00404 37 3PX -0.00271 0.01192 -0.00055 -0.00000 0.00010 38 3PY -0.01237 -0.00723 -0.00999 -0.00000 -0.00238 39 3PZ -0.00000 -0.00000 -0.00000 -0.02329 -0.00000 40 4XX 0.00028 -0.00146 0.00153 0.00000 0.00013 41 4YY 0.00125 -0.00000 -0.00139 0.00000 0.00009 42 4ZZ 0.00007 0.00003 0.00054 0.00000 0.00004 43 4XY 0.00579 -0.00276 -0.00140 -0.00000 -0.00013 44 4XZ 0.00000 -0.00000 -0.00000 -0.00235 -0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00602 0.00000 46 4 C 1S 0.02546 -0.00017 -0.01380 -0.00000 -0.00034 47 2S -0.03576 0.00041 0.01853 0.00000 0.00087 48 2PX 0.00173 -0.03790 0.00088 -0.00000 0.00006 49 2PY -0.05084 0.00047 0.01081 -0.00000 0.00057 50 2PZ -0.00000 -0.00000 -0.00000 -0.08859 0.00000 51 3S -0.06389 -0.00041 0.02541 0.00000 0.00181 52 3PX 0.00129 -0.01025 0.00057 -0.00000 0.00007 53 3PY -0.02637 0.00046 0.00322 -0.00000 0.00024 54 3PZ -0.00000 -0.00000 -0.00000 -0.07041 0.00000 55 4XX 0.00115 0.00008 0.00080 0.00000 0.00009 56 4YY 0.00013 -0.00020 -0.00178 -0.00000 -0.00026 57 4ZZ 0.00143 -0.00001 -0.00038 -0.00000 0.00001 58 4XY -0.00019 -0.00237 0.00013 0.00000 -0.00001 59 4XZ 0.00000 -0.00000 0.00000 0.00010 0.00000 60 4YZ 0.00000 -0.00000 -0.00000 0.00013 -0.00000 61 5 C 1S -0.00197 0.00362 0.00804 0.00000 0.00103 62 2S -0.01429 -0.01138 -0.00647 -0.00000 -0.00213 63 2PX 0.05078 0.03942 -0.00594 -0.00000 0.00000 64 2PY -0.03888 -0.01483 -0.02878 -0.00000 -0.00398 65 2PZ -0.00000 -0.00000 -0.00000 -0.01761 -0.00000 66 3S -0.00027 -0.00758 -0.00743 -0.00000 -0.00394 67 3PX 0.00499 0.01022 0.00104 -0.00000 -0.00026 68 3PY -0.02012 0.00060 -0.00826 -0.00000 -0.00223 69 3PZ -0.00000 -0.00000 -0.00000 -0.01946 0.00000 70 4XX 0.00067 0.00172 0.00137 0.00000 0.00013 71 4YY 0.00119 0.00002 -0.00147 0.00000 0.00010 72 4ZZ 0.00036 0.00000 0.00049 0.00000 0.00004 73 4XY -0.00588 -0.00288 0.00186 0.00000 0.00015 74 4XZ -0.00000 -0.00000 0.00000 0.00235 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00614 0.00000 76 6 C 1S -0.00077 -0.00256 0.00170 0.00000 -0.00461 77 2S 0.03290 0.01509 -0.02009 -0.00000 0.00705 78 2PX -0.13990 -0.03063 0.04721 0.00000 0.00438 79 2PY 0.05922 0.03202 0.02547 0.00000 0.00917 80 2PZ 0.00000 0.00000 0.00000 0.11997 0.00000 81 3S 0.00364 0.00633 -0.00504 -0.00000 0.00808 82 3PX -0.02508 -0.00886 0.00722 0.00000 0.00051 83 3PY 0.01204 0.01520 0.00660 0.00000 0.00181 84 3PZ 0.00000 0.00000 0.00000 0.08236 0.00000 85 4XX 0.00523 0.00029 0.00034 -0.00000 0.00058 86 4YY -0.00253 -0.00109 0.00023 0.00000 -0.00047 87 4ZZ -0.00250 -0.00061 0.00102 0.00000 -0.00035 88 4XY -0.01042 -0.00230 0.00211 -0.00000 0.00049 89 4XZ -0.00000 -0.00000 -0.00000 -0.00643 0.00000 90 4YZ -0.00000 -0.00000 0.00000 0.00418 -0.00000 91 7 H 1S -0.04651 -0.00526 0.02546 0.00000 0.00829 92 2S -0.04883 -0.01006 0.02624 0.00000 0.00640 93 8 H 1S 0.04014 0.02660 0.00083 0.00000 0.00037 94 2S 0.04130 0.03130 -0.00066 0.00000 0.00093 95 9 H 1S 0.01338 -0.00064 -0.00392 -0.00000 -0.00073 96 2S 0.01470 -0.00103 -0.01231 -0.00000 -0.00171 97 10 H 1S 0.03811 -0.02520 0.00304 0.00000 0.00038 98 2S 0.03844 -0.02811 0.00314 0.00000 0.00090 99 11 H 1S -0.05576 0.01248 0.02408 0.00000 0.00797 100 2S -0.05369 0.01979 0.02232 0.00000 0.00618 101 12 O 1S 0.01142 -0.00988 0.01303 0.00000 0.00379 102 2S -0.02740 0.01990 -0.04270 -0.00000 -0.00805 103 2PX -0.00939 0.03250 0.03419 0.00000 -0.00001 104 2PY -0.11425 0.04184 -0.01812 0.00000 0.01587 105 2PZ -0.00000 0.00000 0.00000 0.05663 0.00000 106 3S -0.05249 0.02546 -0.04840 -0.00000 -0.01057 107 3PX -0.01024 0.02245 0.02044 0.00000 0.00082 108 3PY -0.06635 0.02809 -0.00524 0.00000 0.01036 109 3PZ -0.00000 0.00000 0.00000 0.03016 0.00000 110 4XX -0.00321 -0.00086 -0.00223 -0.00000 0.00038 111 4YY 0.00943 -0.00080 -0.00049 -0.00000 -0.00051 112 4ZZ -0.00161 0.00046 0.00195 -0.00000 0.00033 113 4XY 0.00508 -0.00369 0.00200 -0.00000 -0.00047 114 4XZ 0.00000 -0.00000 -0.00000 -0.00203 -0.00000 115 4YZ 0.00000 -0.00000 -0.00000 -0.00564 -0.00000 116 13 H 1S -0.02779 0.00241 -0.02939 -0.00000 0.00306 117 2S -0.00620 0.00113 -0.01130 -0.00000 0.00332 11 12 13 14 15 11 4YY 0.00250 12 4ZZ -0.00003 0.00101 13 4XY 0.00008 -0.00001 0.00174 14 4XZ -0.00000 0.00000 0.00000 0.00077 15 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00154 16 2 C 1S 0.00125 0.00182 -0.00550 -0.00000 0.00000 17 2S -0.00332 -0.00440 0.01090 0.00000 -0.00000 18 2PX -0.00297 -0.00577 0.01231 0.00000 -0.00000 19 2PY -0.01409 -0.00228 0.00053 -0.00000 -0.00000 20 2PZ -0.00000 -0.00000 -0.00000 -0.01159 -0.01133 21 3S -0.00744 -0.00072 0.01522 0.00000 -0.00000 22 3PX -0.00324 -0.00022 0.00461 0.00000 -0.00000 23 3PY -0.00230 -0.00105 -0.00010 -0.00000 -0.00000 24 3PZ -0.00000 -0.00000 -0.00000 -0.00848 -0.00866 25 4XX -0.00088 -0.00026 -0.00029 -0.00000 -0.00000 26 4YY 0.00081 0.00004 -0.00004 0.00000 0.00000 27 4ZZ 0.00025 0.00026 -0.00043 0.00000 0.00000 28 4XY 0.00017 -0.00041 0.00040 0.00000 -0.00000 29 4XZ -0.00000 -0.00000 0.00000 0.00003 -0.00039 30 4YZ 0.00000 0.00000 -0.00000 0.00037 -0.00002 31 3 C 1S -0.00186 0.00011 -0.00082 -0.00000 -0.00000 32 2S 0.00415 0.00008 0.00162 0.00000 0.00000 33 2PX 0.00094 -0.00005 0.00070 -0.00000 0.00000 34 2PY 0.01055 -0.00048 0.00528 -0.00000 0.00000 35 2PZ 0.00000 -0.00000 -0.00000 -0.01138 -0.00241 36 3S 0.00589 -0.00078 -0.00055 -0.00000 0.00000 37 3PX -0.00050 -0.00048 0.00093 -0.00000 -0.00000 38 3PY 0.00518 -0.00031 -0.00037 -0.00000 0.00000 39 3PZ 0.00000 -0.00000 -0.00000 -0.00816 -0.00118 40 4XX -0.00041 0.00003 -0.00020 -0.00000 -0.00000 41 4YY 0.00013 -0.00012 0.00032 -0.00000 -0.00000 42 4ZZ -0.00013 0.00003 -0.00011 -0.00000 -0.00000 43 4XY -0.00015 -0.00015 0.00037 0.00000 -0.00000 44 4XZ -0.00000 -0.00000 0.00000 0.00005 0.00007 45 4YZ -0.00000 -0.00000 -0.00000 -0.00039 -0.00053 46 4 C 1S 0.00010 -0.00046 -0.00002 -0.00000 -0.00000 47 2S -0.00081 0.00050 -0.00000 0.00000 -0.00000 48 2PX 0.00001 -0.00005 0.00314 0.00000 0.00000 49 2PY -0.00106 0.00032 0.00004 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00003 0.00329 51 3S -0.00010 0.00152 0.00018 0.00000 0.00000 52 3PX 0.00000 -0.00002 0.00287 0.00000 0.00000 53 3PY 0.00017 0.00062 0.00044 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00001 0.00370 55 4XX -0.00030 0.00002 0.00002 0.00000 -0.00000 56 4YY 0.00058 -0.00005 -0.00003 -0.00000 0.00000 57 4ZZ -0.00003 -0.00001 -0.00001 0.00000 -0.00000 58 4XY 0.00001 -0.00000 -0.00013 0.00000 -0.00000 59 4XZ -0.00000 0.00000 0.00000 0.00070 -0.00001 60 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00016 61 5 C 1S -0.00190 0.00008 0.00102 0.00000 -0.00000 62 2S 0.00430 0.00008 -0.00200 -0.00000 0.00000 63 2PX -0.00102 0.00012 0.00069 0.00000 -0.00000 64 2PY 0.01075 -0.00041 -0.00631 0.00000 0.00000 65 2PZ 0.00000 -0.00000 0.00000 0.01145 -0.00258 66 3S 0.00569 -0.00040 -0.00281 -0.00000 0.00000 67 3PX 0.00071 0.00034 0.00098 0.00000 0.00000 68 3PY 0.00503 -0.00007 -0.00137 0.00000 0.00000 69 3PZ 0.00000 -0.00000 0.00000 0.00825 -0.00129 70 4XX -0.00041 0.00002 0.00023 0.00000 -0.00000 71 4YY 0.00012 -0.00012 -0.00035 0.00000 -0.00000 72 4ZZ -0.00012 0.00002 0.00012 0.00000 -0.00000 73 4XY 0.00016 0.00014 0.00035 0.00000 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00005 -0.00007 75 4YZ -0.00000 -0.00000 0.00000 0.00040 -0.00053 76 6 C 1S 0.00136 0.00184 0.00523 0.00000 0.00000 77 2S -0.00373 -0.00440 -0.01044 -0.00000 -0.00000 78 2PX 0.00342 0.00570 0.01210 0.00000 0.00000 79 2PY -0.01455 -0.00237 0.00055 0.00000 -0.00000 80 2PZ -0.00000 -0.00000 0.00000 0.01160 -0.01136 81 3S -0.00608 -0.00186 -0.01174 -0.00000 -0.00000 82 3PX 0.00264 0.00060 0.00320 0.00000 0.00000 83 3PY -0.00222 -0.00104 -0.00194 0.00000 -0.00000 84 3PZ -0.00000 -0.00000 0.00000 0.00835 -0.00870 85 4XX -0.00087 -0.00028 0.00045 0.00000 -0.00000 86 4YY 0.00086 0.00004 -0.00010 -0.00000 0.00000 87 4ZZ 0.00025 0.00028 0.00041 -0.00000 0.00000 88 4XY -0.00014 0.00042 0.00054 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00040 90 4YZ 0.00000 0.00000 0.00000 -0.00039 -0.00000 91 7 H 1S -0.00488 0.00072 0.00374 0.00000 -0.00000 92 2S -0.00486 0.00162 0.00769 0.00000 -0.00000 93 8 H 1S -0.00283 -0.00006 0.00074 0.00000 -0.00000 94 2S -0.00400 -0.00032 0.00013 0.00000 -0.00000 95 9 H 1S 0.00185 -0.00006 -0.00008 -0.00000 0.00000 96 2S 0.00340 -0.00013 0.00001 -0.00000 0.00000 97 10 H 1S -0.00274 -0.00010 -0.00048 -0.00000 -0.00000 98 2S -0.00383 -0.00041 0.00040 0.00000 -0.00000 99 11 H 1S -0.00504 0.00086 -0.00302 -0.00000 -0.00000 100 2S -0.00510 0.00174 -0.00631 -0.00000 -0.00000 101 12 O 1S -0.00692 0.00195 -0.00172 -0.00000 -0.00000 102 2S 0.01653 -0.00393 0.00366 0.00000 0.00000 103 2PX 0.00189 -0.00058 0.02070 0.00000 0.00000 104 2PY -0.02276 0.00963 0.00360 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00044 0.03072 106 3S 0.02189 -0.00371 0.00917 0.00000 0.00000 107 3PX 0.00005 -0.00003 0.01324 0.00000 0.00000 108 3PY -0.01503 0.00578 0.00461 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00035 0.02356 110 4XX -0.00062 0.00030 -0.00139 -0.00000 -0.00000 111 4YY 0.00066 -0.00070 -0.00014 -0.00000 -0.00000 112 4ZZ -0.00060 0.00027 0.00012 0.00000 -0.00000 113 4XY 0.00057 -0.00031 0.00008 0.00000 -0.00000 114 4XZ -0.00000 -0.00000 -0.00000 0.00008 -0.00110 115 4YZ -0.00000 -0.00000 0.00000 0.00001 -0.00023 116 13 H 1S -0.00441 0.00195 -0.00926 -0.00000 -0.00000 117 2S -0.00555 0.00132 -0.00741 -0.00000 -0.00000 16 17 18 19 20 16 2 C 1S 2.05182 17 2S -0.06232 0.32677 18 2PX 0.00221 -0.00052 0.40746 19 2PY -0.00022 -0.00592 -0.00600 0.41176 20 2PZ -0.00000 -0.00000 0.00000 0.00000 0.34905 21 3S -0.17665 0.27752 0.02032 0.03954 0.00000 22 3PX -0.00097 -0.01484 0.12754 0.02253 0.00000 23 3PY -0.00341 0.01332 0.00389 0.13344 0.00000 24 3PZ -0.00000 0.00000 0.00000 0.00000 0.25051 25 4XX -0.01966 0.00153 -0.00455 0.01588 0.00000 26 4YY -0.01790 -0.00140 -0.00172 -0.01150 -0.00000 27 4ZZ -0.01101 -0.01622 0.00035 -0.00099 -0.00000 28 4XY 0.00201 -0.00351 0.01954 -0.00044 0.00000 29 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00700 30 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 31 3 C 1S 0.01624 -0.03311 -0.00111 0.07685 0.00000 32 2S -0.03314 0.05895 -0.00024 -0.15864 -0.00000 33 2PX -0.00115 -0.00230 0.01527 0.00193 0.00000 34 2PY -0.07819 0.16447 -0.00029 -0.31173 -0.00000 35 2PZ -0.00000 0.00000 0.00000 -0.00000 0.21396 36 3S 0.00454 0.02112 0.02066 -0.14146 -0.00000 37 3PX 0.00469 0.00099 0.02332 0.00896 0.00000 38 3PY -0.01142 0.03898 -0.00969 -0.09510 0.00000 39 3PZ -0.00000 0.00000 0.00000 0.00000 0.14001 40 4XX 0.00310 -0.00742 -0.00002 0.01161 0.00000 41 4YY -0.00661 0.01172 0.00022 -0.00665 0.00000 42 4ZZ 0.00178 -0.00420 -0.00056 0.00640 0.00000 43 4XY 0.00032 -0.00027 0.01228 -0.00101 0.00000 44 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00117 45 4YZ -0.00000 0.00000 0.00000 0.00000 0.01324 46 4 C 1S -0.00301 0.00825 0.00511 -0.01387 -0.00000 47 2S 0.00821 -0.01941 -0.01181 0.03630 0.00000 48 2PX -0.00884 0.02554 0.01545 -0.03168 -0.00000 49 2PY 0.01161 -0.02927 -0.00797 0.04103 -0.00000 50 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.03101 51 3S -0.00524 -0.00707 -0.04688 0.03417 0.00000 52 3PX -0.00588 0.01512 0.02640 -0.03522 -0.00000 53 3PY -0.00464 -0.00133 -0.00778 -0.00211 -0.00000 54 3PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.03782 55 4XX 0.00105 -0.00223 -0.00002 0.00374 0.00000 56 4YY -0.00176 0.00410 0.00099 -0.00920 -0.00000 57 4ZZ 0.00012 0.00005 -0.00007 0.00029 0.00000 58 4XY 0.00107 -0.00204 -0.00094 0.00605 -0.00000 59 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.01059 60 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00257 61 5 C 1S -0.00290 0.00487 0.00582 -0.00555 -0.00000 62 2S 0.00485 -0.01027 -0.01302 0.01205 0.00000 63 2PX -0.00683 0.01390 0.00988 -0.02454 -0.00000 64 2PY 0.00182 -0.00480 -0.02038 -0.01224 -0.00000 65 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.13083 66 3S 0.02177 -0.02970 -0.03543 0.02625 0.00000 67 3PX -0.00949 0.01257 -0.00206 -0.01682 -0.00000 68 3PY 0.00466 -0.00511 -0.01299 -0.01460 -0.00000 69 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.10674 70 4XX 0.00016 -0.00060 0.00075 0.00188 0.00000 71 4YY -0.00015 0.00040 -0.00091 -0.00223 0.00000 72 4ZZ -0.00039 0.00044 0.00009 -0.00016 0.00000 73 4XY -0.00033 0.00098 0.00127 0.00150 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00033 75 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00127 76 6 C 1S -0.00401 0.00952 0.01626 0.00510 0.00000 77 2S 0.00980 -0.02178 -0.03912 -0.01244 -0.00000 78 2PX -0.01687 0.03987 0.05543 0.01772 0.00000 79 2PY 0.00497 -0.01135 -0.01581 -0.00157 -0.00000 80 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00303 81 3S 0.00602 -0.02698 -0.08380 -0.00128 -0.00000 82 3PX -0.00245 0.01361 0.03458 -0.01033 -0.00000 83 3PY 0.01148 -0.01779 -0.04591 -0.01578 -0.00000 84 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00754 85 4XX -0.00159 0.00346 0.00920 0.00338 0.00000 86 4YY 0.00089 -0.00155 -0.00407 -0.00125 0.00000 87 4ZZ -0.00007 0.00031 0.00031 0.00035 0.00000 88 4XY -0.00090 0.00194 0.00335 0.00167 -0.00000 89 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00789 90 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00772 91 7 H 1S -0.00716 0.01592 0.02881 0.01243 0.00000 92 2S -0.01339 0.02719 0.05998 0.03071 0.00000 93 8 H 1S -0.00028 0.00035 0.00248 -0.00352 -0.00000 94 2S 0.00187 -0.00309 0.00202 -0.00543 -0.00000 95 9 H 1S -0.00817 0.01891 0.00215 -0.03397 -0.00000 96 2S -0.01315 0.02816 0.00876 -0.06418 -0.00000 97 10 H 1S 0.01319 -0.02843 0.01769 0.04298 0.00000 98 2S 0.01665 -0.03082 0.03944 0.07760 0.00000 99 11 H 1S -0.06086 0.11564 -0.23009 0.13222 0.00000 100 2S -0.01422 0.02752 -0.21124 0.11846 0.00000 101 12 O 1S -0.00101 0.00175 -0.00010 0.00813 0.00000 102 2S 0.00352 -0.00625 -0.00478 -0.01915 -0.00000 103 2PX -0.01707 0.03354 0.02206 0.04748 0.00000 104 2PY -0.01935 0.03651 0.04994 0.06147 -0.00000 105 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.09314 106 3S -0.00119 0.00895 0.01570 -0.04674 -0.00000 107 3PX -0.01235 0.02508 0.01364 0.03544 0.00000 108 3PY -0.01366 0.02468 0.03883 0.05743 -0.00000 109 3PZ -0.00000 0.00000 0.00000 -0.00000 -0.08278 110 4XX 0.00110 -0.00254 -0.00331 -0.00103 -0.00000 111 4YY 0.00011 -0.00051 0.00038 0.00142 -0.00000 112 4ZZ -0.00005 -0.00048 -0.00143 0.00099 -0.00000 113 4XY -0.00050 0.00106 0.00272 0.00218 0.00000 114 4XZ -0.00000 0.00000 0.00000 0.00000 0.00238 115 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00371 116 13 H 1S 0.00533 -0.01104 -0.01038 -0.01234 -0.00000 117 2S 0.00380 -0.00842 -0.02142 -0.00073 -0.00000 21 22 23 24 25 21 3S 0.31011 22 3PX 0.01280 0.05009 23 3PY 0.00790 0.00717 0.06164 24 3PZ 0.00000 0.00000 0.00000 0.18171 25 4XX 0.00347 -0.00088 0.00377 0.00000 0.00115 26 4YY -0.00331 -0.00112 -0.00213 -0.00000 -0.00046 27 4ZZ -0.01255 0.00075 -0.00110 -0.00000 -0.00003 28 4XY -0.00499 0.00470 0.00045 0.00000 -0.00032 29 4XZ -0.00000 0.00000 0.00000 0.00495 -0.00000 30 4YZ -0.00000 -0.00000 -0.00000 -0.00202 -0.00000 31 3 C 1S 0.00824 0.00499 0.01077 0.00000 0.00286 32 2S 0.01518 0.00107 -0.03664 -0.00000 -0.00684 33 2PX 0.03307 0.03347 0.01423 0.00000 0.00003 34 2PY 0.11294 -0.03319 -0.09370 0.00000 -0.01063 35 2PZ 0.00000 -0.00000 0.00000 0.14199 -0.00000 36 3S -0.04180 0.00189 -0.01607 -0.00000 -0.00760 37 3PX 0.01314 0.01534 0.00579 0.00000 0.00042 38 3PY 0.00469 -0.01713 -0.01809 0.00000 -0.00392 39 3PZ 0.00000 0.00000 0.00000 0.09340 -0.00000 40 4XX -0.00734 0.00103 0.00396 0.00000 0.00037 41 4YY 0.01041 -0.00139 -0.00221 0.00000 -0.00013 42 4ZZ -0.00180 -0.00015 0.00135 0.00000 0.00027 43 4XY -0.00201 0.00287 -0.00030 -0.00000 -0.00019 44 4XZ -0.00000 0.00000 -0.00000 -0.00151 -0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00989 0.00000 46 4 C 1S -0.00559 -0.00843 -0.00342 -0.00000 -0.00022 47 2S -0.00790 0.00845 0.01526 0.00000 0.00086 48 2PX -0.00958 -0.02139 -0.01149 -0.00000 -0.00121 49 2PY -0.05942 0.01846 0.04311 -0.00000 0.00069 50 2PZ -0.00000 0.00000 -0.00000 -0.04286 -0.00000 51 3S 0.01102 -0.00191 0.01591 0.00000 0.00046 52 3PX 0.00768 0.00058 -0.01206 -0.00000 -0.00175 53 3PY -0.00789 0.00371 0.00744 -0.00000 -0.00042 54 3PZ -0.00000 -0.00000 -0.00000 -0.04131 -0.00000 55 4XX -0.00325 0.00071 0.00196 -0.00000 0.00010 56 4YY 0.00435 -0.00123 -0.00406 -0.00000 -0.00030 57 4ZZ -0.00012 -0.00034 -0.00001 0.00000 0.00003 58 4XY -0.00291 -0.00118 0.00172 -0.00000 0.00023 59 4XZ -0.00000 -0.00000 -0.00000 -0.00776 0.00000 60 4YZ 0.00000 -0.00000 -0.00000 0.00134 -0.00000 61 5 C 1S 0.02133 0.00930 -0.00900 -0.00000 -0.00011 62 2S -0.03045 -0.01252 0.01381 0.00000 0.00001 63 2PX 0.05081 0.00754 -0.01552 -0.00000 -0.00087 64 2PY -0.01073 -0.01207 -0.00099 -0.00000 -0.00106 65 2PZ -0.00000 -0.00000 -0.00000 -0.11065 -0.00000 66 3S -0.05584 -0.02011 0.01665 0.00000 0.00095 67 3PX 0.02379 -0.00003 -0.00541 -0.00000 -0.00104 68 3PY -0.00374 -0.00380 -0.00354 -0.00000 -0.00087 69 3PZ -0.00000 -0.00000 -0.00000 -0.08745 -0.00000 70 4XX 0.00009 0.00143 0.00123 0.00000 0.00007 71 4YY 0.00075 -0.00111 -0.00180 0.00000 0.00003 72 4ZZ 0.00097 0.00022 -0.00028 0.00000 -0.00002 73 4XY 0.00145 0.00064 0.00160 0.00000 -0.00024 74 4XZ 0.00000 0.00000 0.00000 0.00042 -0.00000 75 4YZ 0.00000 -0.00000 -0.00000 0.00111 0.00000 76 6 C 1S 0.00658 0.00399 0.01006 0.00000 -0.00141 77 2S -0.02901 -0.01693 -0.01561 -0.00000 0.00312 78 2PX 0.09010 0.03940 0.04674 0.00000 -0.00890 79 2PY -0.00214 0.00477 -0.01248 -0.00000 0.00278 80 2PZ 0.00000 0.00000 -0.00000 -0.00749 0.00000 81 3S -0.03776 -0.03027 -0.00997 -0.00000 0.00322 82 3PX 0.02330 0.01433 0.01164 0.00000 -0.00345 83 3PY -0.02536 -0.01349 -0.00789 -0.00000 0.00087 84 3PZ -0.00000 -0.00000 -0.00000 -0.00722 0.00000 85 4XX 0.00503 0.00355 0.00070 -0.00000 0.00017 86 4YY -0.00332 -0.00200 0.00073 0.00000 -0.00020 87 4ZZ 0.00091 0.00036 0.00054 0.00000 -0.00016 88 4XY 0.00456 0.00256 0.00227 -0.00000 -0.00035 89 4XZ 0.00000 0.00000 -0.00000 -0.00560 -0.00000 90 4YZ -0.00000 -0.00000 0.00000 0.00610 -0.00000 91 7 H 1S 0.04406 0.02315 0.01878 0.00000 -0.00265 92 2S 0.06270 0.03488 0.02180 0.00000 -0.00238 93 8 H 1S 0.01263 0.00299 -0.00384 -0.00000 0.00055 94 2S 0.01206 0.00632 -0.00805 -0.00000 0.00112 95 9 H 1S 0.03886 -0.01000 -0.02781 -0.00000 -0.00092 96 2S 0.03956 -0.01156 -0.03602 -0.00000 -0.00201 97 10 H 1S -0.04904 0.00102 0.01141 0.00000 0.00068 98 2S -0.04036 0.00843 0.02094 0.00000 0.00208 99 11 H 1S 0.10738 -0.06682 0.04211 0.00000 0.00911 100 2S 0.02947 -0.05581 0.03266 0.00000 0.00827 101 12 O 1S -0.00734 0.00014 -0.00020 -0.00000 0.00029 102 2S 0.00311 -0.00759 0.00426 0.00000 -0.00101 103 2PX 0.15664 0.02605 -0.05257 -0.00000 0.00240 104 2PY 0.14486 0.05653 -0.02215 -0.00000 0.00641 105 2PZ 0.00000 0.00000 -0.00000 -0.08810 0.00000 106 3S 0.04245 0.00047 -0.01364 -0.00000 -0.00269 107 3PX 0.10683 0.01791 -0.03358 -0.00000 0.00204 108 3PY 0.10683 0.04047 -0.01463 -0.00000 0.00468 109 3PZ 0.00000 0.00000 -0.00000 -0.07517 0.00000 110 4XX -0.00805 -0.00122 0.00339 0.00000 0.00001 111 4YY -0.00474 -0.00164 0.00149 -0.00000 0.00008 112 4ZZ 0.00205 0.00041 -0.00127 -0.00000 0.00008 113 4XY -0.00320 -0.00046 0.00315 0.00000 -0.00026 114 4XZ -0.00000 -0.00000 0.00000 0.00246 -0.00000 115 4YZ -0.00000 -0.00000 -0.00000 -0.00236 0.00000 116 13 H 1S -0.04201 -0.00305 0.01814 0.00000 0.00078 117 2S -0.03374 -0.00644 0.01187 0.00000 0.00129 26 27 28 29 30 26 4YY 0.00085 27 4ZZ 0.00020 0.00093 28 4XY 0.00004 0.00022 0.00155 29 4XZ 0.00000 0.00000 0.00000 0.00036 30 4YZ 0.00000 0.00000 0.00000 0.00021 0.00055 31 3 C 1S -0.00651 0.00172 -0.00004 0.00000 -0.00000 32 2S 0.01134 -0.00410 -0.00034 -0.00000 0.00000 33 2PX 0.00054 -0.00088 -0.01281 -0.00000 -0.00000 34 2PY 0.00494 -0.00581 -0.00170 -0.00000 -0.00000 35 2PZ -0.00000 -0.00000 -0.00000 -0.00033 -0.01178 36 3S 0.01103 -0.00206 0.00246 0.00000 0.00000 37 3PX -0.00074 -0.00030 -0.00305 -0.00000 -0.00000 38 3PY 0.00214 -0.00127 -0.00005 -0.00000 -0.00000 39 3PZ -0.00000 -0.00000 -0.00000 -0.00077 -0.00831 40 4XX -0.00008 0.00026 0.00022 0.00000 0.00000 41 4YY 0.00000 -0.00047 -0.00003 0.00000 -0.00000 42 4ZZ -0.00048 0.00027 -0.00003 0.00000 -0.00000 43 4XY 0.00005 0.00004 0.00118 0.00000 -0.00000 44 4XZ -0.00000 -0.00000 0.00000 -0.00009 -0.00030 45 4YZ -0.00000 0.00000 0.00000 0.00033 0.00008 46 4 C 1S -0.00047 0.00013 0.00192 0.00000 -0.00000 47 2S 0.00097 0.00003 -0.00404 -0.00000 0.00000 48 2PX -0.00329 0.00039 0.00780 0.00000 -0.00000 49 2PY 0.00294 -0.00024 -0.00551 -0.00000 -0.00000 50 2PZ -0.00000 -0.00000 -0.00000 -0.00364 -0.01044 51 3S 0.00061 -0.00008 -0.00565 -0.00000 0.00000 52 3PX -0.00034 -0.00005 0.00329 0.00000 -0.00000 53 3PY 0.00108 -0.00026 -0.00202 -0.00000 -0.00000 54 3PZ -0.00000 -0.00000 -0.00000 -0.00317 -0.00731 55 4XX 0.00016 0.00004 0.00011 0.00000 0.00000 56 4YY 0.00002 -0.00011 0.00009 0.00000 -0.00000 57 4ZZ -0.00010 0.00004 0.00015 0.00000 -0.00000 58 4XY -0.00034 0.00013 0.00033 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00003 0.00034 60 4YZ -0.00000 -0.00000 0.00000 0.00006 -0.00020 61 5 C 1S 0.00007 -0.00036 -0.00018 -0.00000 -0.00000 62 2S -0.00009 0.00038 0.00068 0.00000 0.00000 63 2PX 0.00107 -0.00027 -0.00106 -0.00000 0.00000 64 2PY 0.00101 -0.00023 -0.00141 -0.00000 -0.00000 65 2PZ -0.00000 -0.00000 -0.00000 0.00070 -0.00073 66 3S 0.00032 0.00106 0.00029 0.00000 0.00000 67 3PX 0.00074 -0.00030 -0.00058 -0.00000 0.00000 68 3PY 0.00103 0.00003 -0.00176 -0.00000 0.00000 69 3PZ 0.00000 -0.00000 -0.00000 0.00004 -0.00030 70 4XX 0.00009 -0.00001 -0.00027 -0.00000 0.00000 71 4YY -0.00009 0.00000 0.00009 0.00000 0.00000 72 4ZZ 0.00001 -0.00000 0.00003 0.00000 0.00000 73 4XY 0.00003 0.00000 0.00021 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00009 0.00034 75 4YZ 0.00000 0.00000 0.00000 0.00037 0.00046 76 6 C 1S 0.00075 -0.00011 0.00076 0.00000 0.00000 77 2S -0.00130 0.00042 -0.00172 -0.00000 -0.00000 78 2PX 0.00367 -0.00038 0.00299 0.00000 0.00000 79 2PY -0.00087 0.00052 -0.00137 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00796 0.00781 81 3S -0.00160 0.00093 -0.00256 -0.00000 -0.00000 82 3PX 0.00183 -0.00019 0.00202 0.00000 0.00000 83 3PY 0.00073 0.00067 -0.00230 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00551 0.00599 85 4XX -0.00021 -0.00017 0.00036 0.00000 -0.00000 86 4YY 0.00022 0.00008 -0.00005 0.00000 0.00000 87 4ZZ 0.00007 0.00002 0.00002 0.00000 0.00000 88 4XY 0.00003 -0.00004 0.00010 -0.00000 -0.00000 89 4XZ -0.00000 -0.00000 -0.00000 -0.00037 -0.00019 90 4YZ 0.00000 0.00000 0.00000 0.00016 0.00018 91 7 H 1S 0.00076 -0.00019 0.00133 0.00000 0.00000 92 2S -0.00015 -0.00068 0.00233 0.00000 -0.00000 93 8 H 1S 0.00020 0.00007 -0.00086 -0.00000 0.00000 94 2S 0.00010 -0.00001 -0.00206 -0.00000 -0.00000 95 9 H 1S -0.00109 -0.00013 0.00168 0.00000 -0.00000 96 2S -0.00057 -0.00041 0.00228 0.00000 -0.00000 97 10 H 1S 0.00214 0.00077 0.00867 0.00000 0.00000 98 2S -0.00094 0.00120 0.00871 0.00000 0.00000 99 11 H 1S -0.00324 -0.00624 -0.01360 -0.00000 -0.00000 100 2S -0.00294 -0.00224 -0.01277 -0.00000 -0.00000 101 12 O 1S -0.00094 -0.00020 -0.00044 -0.00000 -0.00000 102 2S 0.00203 0.00096 0.00079 0.00000 0.00000 103 2PX -0.00404 -0.00115 -0.00248 -0.00000 -0.00000 104 2PY -0.00947 -0.00184 -0.00531 -0.00000 -0.00000 105 2PZ -0.00000 0.00000 -0.00000 -0.00079 0.00231 106 3S 0.00237 0.00055 0.00074 0.00000 0.00000 107 3PX -0.00309 -0.00093 -0.00185 -0.00000 -0.00000 108 3PY -0.00667 -0.00121 -0.00306 -0.00000 -0.00000 109 3PZ -0.00000 0.00000 -0.00000 -0.00126 0.00131 110 4XX 0.00008 0.00009 -0.00007 -0.00000 0.00000 111 4YY 0.00019 0.00000 0.00033 -0.00000 -0.00000 112 4ZZ -0.00015 0.00002 -0.00018 -0.00000 -0.00000 113 4XY 0.00028 -0.00005 0.00043 0.00000 0.00000 114 4XZ 0.00000 -0.00000 0.00000 0.00003 -0.00005 115 4YZ -0.00000 -0.00000 -0.00000 -0.00025 -0.00022 116 13 H 1S -0.00022 0.00034 -0.00071 -0.00000 0.00000 117 2S -0.00042 0.00008 -0.00130 -0.00000 -0.00000 31 32 33 34 35 31 3 C 1S 2.05197 32 2S -0.06375 0.33105 33 2PX 0.00143 0.00274 0.41966 34 2PY 0.00201 -0.00172 0.00265 0.41001 35 2PZ 0.00000 -0.00000 0.00000 0.00000 0.32672 36 3S -0.16949 0.26643 -0.00150 0.00014 0.00000 37 3PX 0.00165 -0.01828 0.12748 0.00438 0.00000 38 3PY 0.00129 -0.01220 -0.00195 0.13049 0.00000 39 3PZ 0.00000 -0.00000 0.00000 0.00000 0.22317 40 4XX -0.01967 0.00175 -0.00492 -0.01677 -0.00000 41 4YY -0.01750 -0.00211 -0.00188 0.01345 0.00000 42 4ZZ -0.01096 -0.01626 0.00088 0.00026 0.00000 43 4XY -0.00217 0.00393 -0.01886 -0.00146 0.00000 44 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00607 45 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00365 46 4 C 1S 0.01622 -0.03279 -0.06763 0.03803 0.00000 47 2S -0.03280 0.05775 0.13855 -0.08205 -0.00000 48 2PX 0.06654 -0.14083 -0.23164 0.14384 0.00000 49 2PY -0.03978 0.07927 0.14043 -0.06769 0.00000 50 2PZ -0.00000 0.00000 0.00000 0.00000 0.21281 51 3S 0.00380 0.02173 0.12832 -0.04777 -0.00000 52 3PX 0.01079 -0.03002 -0.06985 0.06586 0.00000 53 3PY -0.00276 0.02237 0.03537 -0.00023 0.00000 54 3PZ -0.00000 0.00000 0.00000 0.00000 0.14205 55 4XX -0.00443 0.00717 -0.00372 -0.00838 -0.00000 56 4YY 0.00085 -0.00270 -0.00086 0.01136 0.00000 57 4ZZ 0.00178 -0.00419 -0.00567 0.00241 0.00000 58 4XY 0.00474 -0.00956 -0.01141 -0.00099 -0.00000 59 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.01046 60 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00561 61 5 C 1S -0.00336 0.00906 0.01461 -0.00068 0.00000 62 2S 0.00898 -0.02122 -0.03829 0.00393 0.00000 63 2PX -0.01469 0.03853 0.05263 -0.01156 -0.00000 64 2PY -0.00078 0.00385 0.01171 -0.00111 -0.00000 65 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.01366 66 3S -0.00441 -0.00967 -0.04599 -0.02875 -0.00000 67 3PX 0.00033 0.00979 0.01757 0.01378 0.00000 68 3PY -0.00806 0.01253 0.03799 0.00220 -0.00000 69 3PZ -0.00000 0.00000 0.00000 -0.00000 -0.02193 70 4XX -0.00191 0.00416 0.01009 -0.00404 -0.00000 71 4YY 0.00113 -0.00215 -0.00463 0.00243 -0.00000 72 4ZZ 0.00010 0.00010 -0.00036 0.00013 -0.00000 73 4XY 0.00092 -0.00223 -0.00309 0.00134 -0.00000 74 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00755 75 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00812 76 6 C 1S -0.00280 0.00454 0.00687 0.00119 0.00000 77 2S 0.00463 -0.00955 -0.01396 -0.00333 -0.00000 78 2PX -0.00560 0.01221 0.01001 0.01841 -0.00000 79 2PY -0.00578 0.01286 0.02439 -0.01071 -0.00000 80 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.13151 81 3S 0.02027 -0.02762 -0.05114 -0.00475 -0.00000 82 3PX -0.01002 0.01378 0.00867 0.01393 -0.00000 83 3PY -0.00924 0.01407 0.01497 -0.00014 -0.00000 84 3PZ -0.00000 0.00000 -0.00000 -0.00000 -0.10874 85 4XX -0.00003 -0.00011 0.00081 -0.00135 -0.00000 86 4YY 0.00002 -0.00003 -0.00100 0.00115 -0.00000 87 4ZZ -0.00038 0.00041 0.00029 -0.00018 -0.00000 88 4XY 0.00024 -0.00076 -0.00111 0.00126 0.00000 89 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00034 90 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00061 91 7 H 1S -0.00132 0.00312 0.00321 0.00463 0.00000 92 2S 0.00206 -0.00280 0.00068 -0.00238 -0.00000 93 8 H 1S -0.00838 0.01965 0.03124 -0.01362 -0.00000 94 2S -0.01348 0.02911 0.06273 -0.02135 -0.00000 95 9 H 1S 0.01305 -0.02812 -0.02839 0.03786 0.00000 96 2S 0.01643 -0.03016 -0.05032 0.07696 0.00000 97 10 H 1S -0.06118 0.11747 -0.23166 -0.13220 -0.00000 98 2S -0.01528 0.03036 -0.20610 -0.11388 -0.00000 99 11 H 1S 0.01229 -0.02653 0.01969 -0.04166 -0.00000 100 2S 0.01520 -0.02770 0.04536 -0.08166 -0.00000 101 12 O 1S 0.00070 -0.00192 -0.00068 -0.00580 -0.00000 102 2S -0.00147 0.00388 0.00046 0.01203 0.00000 103 2PX 0.00768 -0.01250 0.00137 -0.02998 -0.00000 104 2PY 0.01093 -0.02391 -0.00464 -0.05083 -0.00000 105 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00642 106 3S -0.00520 0.01091 0.00627 0.04227 0.00000 107 3PX 0.00539 -0.00980 -0.00309 -0.02199 -0.00000 108 3PY 0.00939 -0.02003 -0.00796 -0.04744 -0.00000 109 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00378 110 4XX -0.00010 0.00001 -0.00027 -0.00031 -0.00000 111 4YY 0.00012 -0.00016 -0.00025 -0.00100 0.00000 112 4ZZ 0.00019 -0.00043 -0.00050 -0.00134 0.00000 113 4XY 0.00005 -0.00008 0.00002 -0.00009 -0.00000 114 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 115 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00101 116 13 H 1S -0.00142 0.00113 0.00039 0.00257 0.00000 117 2S -0.00063 0.00040 0.00530 -0.00553 -0.00000 36 37 38 39 40 36 3S 0.25431 37 3PX -0.01352 0.04192 38 3PY 0.00325 -0.00012 0.05342 39 3PZ 0.00000 0.00000 0.00000 0.15366 40 4XX 0.00284 -0.00161 -0.00437 -0.00000 0.00130 41 4YY -0.00205 -0.00040 0.00359 0.00000 -0.00062 42 4ZZ -0.01200 0.00119 0.00053 0.00000 -0.00003 43 4XY 0.00473 -0.00524 -0.00064 0.00000 0.00041 44 4XZ 0.00000 -0.00000 0.00000 0.00400 0.00000 45 4YZ -0.00000 0.00000 0.00000 0.00229 -0.00000 46 4 C 1S 0.00339 -0.00840 0.00838 0.00000 -0.00404 47 2S 0.02409 0.03557 -0.01496 -0.00000 0.00691 48 2PX -0.10505 -0.05645 0.06961 0.00000 0.00311 49 2PY 0.09817 0.04363 -0.00445 0.00000 0.00968 50 2PZ 0.00000 0.00000 0.00000 0.14273 0.00000 51 3S -0.00767 0.03085 -0.00355 -0.00000 0.00418 52 3PX -0.02027 -0.01606 0.02550 0.00000 0.00030 53 3PY 0.02537 0.01022 0.00342 0.00000 0.00174 54 3PZ 0.00000 0.00000 0.00000 0.09624 0.00000 55 4XX 0.00796 -0.00109 -0.00284 -0.00000 0.00062 56 4YY -0.00515 -0.00079 0.00332 0.00000 -0.00076 57 4ZZ -0.00218 -0.00138 0.00039 0.00000 -0.00026 58 4XY -0.00805 -0.00306 0.00112 -0.00000 0.00040 59 4XZ -0.00000 -0.00000 -0.00000 -0.00750 0.00000 60 4YZ -0.00000 -0.00000 0.00000 0.00355 -0.00000 61 5 C 1S -0.00448 -0.00031 -0.00838 -0.00000 -0.00190 62 2S -0.00897 -0.00991 0.01356 0.00000 0.00413 63 2PX 0.04664 0.01805 -0.03862 -0.00000 -0.01007 64 2PY -0.02748 -0.01414 0.00366 -0.00000 -0.00409 65 2PZ -0.00000 -0.00000 -0.00000 -0.02099 -0.00000 66 3S 0.00649 -0.01218 0.00229 0.00000 0.00498 67 3PX 0.01271 0.00554 -0.00501 -0.00000 -0.00359 68 3PY -0.00018 0.00521 0.00068 -0.00000 -0.00168 69 3PZ 0.00000 0.00000 -0.00000 -0.02224 -0.00000 70 4XX 0.00516 0.00362 -0.00164 -0.00000 0.00023 71 4YY -0.00377 -0.00192 0.00035 -0.00000 -0.00033 72 4ZZ 0.00007 -0.00015 -0.00023 -0.00000 -0.00018 73 4XY -0.00278 -0.00139 0.00211 -0.00000 0.00032 74 4XZ -0.00000 -0.00000 -0.00000 -0.00505 0.00000 75 4YZ -0.00000 -0.00000 -0.00000 -0.00616 -0.00000 76 6 C 1S 0.02030 0.00944 0.00409 0.00000 0.00016 77 2S -0.02672 -0.01231 -0.00403 -0.00000 -0.00060 78 2PX 0.03099 -0.00364 0.01356 -0.00000 -0.00078 79 2PY 0.02950 0.01767 -0.01381 -0.00000 0.00191 80 2PZ 0.00000 -0.00000 -0.00000 -0.10770 0.00000 81 3S -0.03947 -0.02509 0.00327 0.00000 0.00012 82 3PX 0.02215 0.00013 0.00619 -0.00000 -0.00148 83 3PY 0.02026 0.00579 -0.00013 -0.00000 0.00110 84 3PZ 0.00000 -0.00000 -0.00000 -0.08615 0.00000 85 4XX 0.00006 0.00101 -0.00146 -0.00000 0.00008 86 4YY 0.00086 -0.00070 0.00151 0.00000 0.00007 87 4ZZ 0.00104 0.00029 0.00003 -0.00000 -0.00002 88 4XY -0.00112 -0.00077 0.00138 0.00000 0.00028 89 4XZ -0.00000 -0.00000 0.00000 0.00031 0.00000 90 4YZ 0.00000 -0.00000 0.00000 -0.00027 -0.00000 91 7 H 1S 0.01105 -0.00150 0.00230 0.00000 0.00073 92 2S 0.00197 0.00180 -0.00222 -0.00000 0.00185 93 8 H 1S 0.03690 0.01700 -0.02102 -0.00000 -0.00238 94 2S 0.03827 0.02510 -0.02536 -0.00000 -0.00277 95 9 H 1S -0.05527 -0.01269 0.00625 0.00000 -0.00469 96 2S -0.05055 -0.01842 0.01709 0.00000 -0.00673 97 10 H 1S 0.10062 -0.07669 -0.04353 -0.00000 0.00979 98 2S 0.02831 -0.06255 -0.03387 -0.00000 0.00882 99 11 H 1S -0.05132 -0.00091 -0.01440 -0.00000 0.00078 100 2S -0.04453 0.00714 -0.02546 -0.00000 0.00245 101 12 O 1S -0.00079 -0.00000 0.00023 0.00000 0.00019 102 2S 0.00851 0.00181 0.00180 0.00000 -0.00039 103 2PX -0.10204 0.00462 -0.06752 -0.00000 0.00113 104 2PY -0.08762 0.00546 -0.05771 -0.00000 0.00174 105 2PZ -0.00000 0.00000 -0.00000 -0.00820 0.00000 106 3S -0.00580 0.00313 0.00071 0.00000 -0.00153 107 3PX -0.06946 0.00222 -0.04543 -0.00000 0.00097 108 3PY -0.06688 0.00303 -0.04713 -0.00000 0.00170 109 3PZ -0.00000 0.00000 -0.00000 -0.00442 0.00000 110 4XX 0.00488 -0.00031 0.00296 0.00000 -0.00000 111 4YY 0.00237 0.00015 0.00073 0.00000 0.00004 112 4ZZ -0.00215 -0.00021 -0.00141 0.00000 0.00004 113 4XY 0.00292 -0.00021 0.00199 0.00000 -0.00000 114 4XZ 0.00000 -0.00000 0.00000 -0.00038 -0.00000 115 4YZ -0.00000 0.00000 0.00000 0.00111 0.00000 116 13 H 1S 0.02836 0.00020 0.01721 0.00000 -0.00011 117 2S 0.01855 0.00135 0.00950 0.00000 0.00014 41 42 43 44 45 41 4YY 0.00102 42 4ZZ 0.00020 0.00093 43 4XY -0.00014 -0.00024 0.00148 44 4XZ -0.00000 -0.00000 0.00000 0.00033 45 4YZ 0.00000 0.00000 -0.00000 -0.00023 0.00062 46 4 C 1S 0.00045 0.00178 0.00496 0.00000 0.00000 47 2S -0.00248 -0.00418 -0.00949 -0.00000 -0.00000 48 2PX 0.00205 0.00482 0.01014 0.00000 0.00000 49 2PY -0.01213 -0.00372 0.00126 0.00000 -0.00000 50 2PZ -0.00000 -0.00000 0.00000 0.01049 -0.00727 51 3S -0.00118 -0.00217 -0.01022 -0.00000 -0.00000 52 3PX 0.00113 0.00095 0.00384 0.00000 0.00000 53 3PY -0.00306 -0.00098 0.00071 0.00000 -0.00000 54 3PZ -0.00000 -0.00000 0.00000 0.00725 -0.00570 55 4XX -0.00055 -0.00032 0.00053 0.00000 -0.00000 56 4YY 0.00085 0.00011 -0.00039 0.00000 0.00000 57 4ZZ 0.00005 0.00028 0.00039 0.00000 0.00000 58 4XY -0.00011 0.00035 0.00044 0.00000 -0.00000 59 4XZ -0.00000 -0.00000 0.00000 0.00005 -0.00036 60 4YZ 0.00000 0.00000 0.00000 0.00023 -0.00003 61 5 C 1S 0.00112 0.00012 -0.00091 -0.00000 0.00000 62 2S -0.00214 0.00006 0.00219 0.00000 -0.00000 63 2PX 0.00461 0.00038 -0.00311 -0.00000 0.00000 64 2PY 0.00246 0.00006 -0.00141 0.00000 -0.00000 65 2PZ -0.00000 -0.00000 0.00000 0.00757 -0.00805 66 3S -0.00361 -0.00008 0.00266 0.00000 -0.00000 67 3PX 0.00191 0.00015 -0.00134 -0.00000 0.00000 68 3PY 0.00043 -0.00031 -0.00203 0.00000 -0.00000 69 3PZ -0.00000 -0.00000 0.00000 0.00504 -0.00607 70 4XX -0.00033 -0.00017 -0.00032 -0.00000 -0.00000 71 4YY 0.00037 0.00010 -0.00002 -0.00000 0.00000 72 4ZZ 0.00010 0.00004 -0.00001 -0.00000 0.00000 73 4XY 0.00002 0.00001 0.00005 -0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00000 -0.00033 0.00018 75 4YZ 0.00000 0.00000 -0.00000 -0.00018 0.00021 76 6 C 1S -0.00016 -0.00042 0.00032 0.00000 -0.00000 77 2S 0.00041 0.00048 -0.00096 -0.00000 0.00000 78 2PX 0.00092 -0.00016 0.00133 0.00000 0.00000 79 2PY -0.00222 -0.00009 -0.00144 -0.00000 -0.00000 80 2PZ 0.00000 0.00000 -0.00000 0.00038 0.00126 81 3S 0.00069 0.00111 -0.00142 -0.00000 0.00000 82 3PX 0.00108 -0.00034 0.00050 0.00000 0.00000 83 3PY -0.00168 -0.00035 -0.00155 -0.00000 -0.00000 84 3PZ 0.00000 0.00000 -0.00000 -0.00036 0.00107 85 4XX 0.00002 -0.00001 0.00025 0.00000 -0.00000 86 4YY -0.00009 -0.00000 -0.00004 -0.00000 0.00000 87 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 88 4XY -0.00009 -0.00002 0.00022 0.00000 -0.00000 89 4XZ -0.00000 -0.00000 0.00000 0.00009 -0.00037 90 4YZ 0.00000 0.00000 -0.00000 -0.00034 0.00045 91 7 H 1S -0.00027 0.00002 0.00086 0.00000 -0.00000 92 2S -0.00074 -0.00000 0.00229 0.00000 -0.00000 93 8 H 1S 0.00022 -0.00009 -0.00111 -0.00000 0.00000 94 2S 0.00002 -0.00038 -0.00250 -0.00000 -0.00000 95 9 H 1S 0.00757 0.00078 -0.00478 -0.00000 0.00000 96 2S 0.00798 0.00123 -0.00223 -0.00000 0.00000 97 10 H 1S -0.00424 -0.00628 0.01354 0.00000 -0.00000 98 2S -0.00381 -0.00234 0.01214 0.00000 -0.00000 99 11 H 1S 0.00181 0.00077 -0.00848 -0.00000 0.00000 100 2S -0.00158 0.00124 -0.00866 -0.00000 -0.00000 101 12 O 1S 0.00007 -0.00001 -0.00006 -0.00000 0.00000 102 2S -0.00007 0.00004 0.00001 -0.00000 -0.00000 103 2PX -0.00082 0.00092 0.00118 0.00000 -0.00000 104 2PY 0.00019 0.00035 0.00265 0.00000 -0.00000 105 2PZ -0.00000 -0.00000 0.00000 0.00210 -0.00574 106 3S 0.00070 -0.00024 0.00069 0.00000 0.00000 107 3PX -0.00052 0.00060 0.00098 0.00000 -0.00000 108 3PY -0.00021 0.00047 0.00211 0.00000 -0.00000 109 3PZ -0.00000 -0.00000 0.00000 0.00176 -0.00493 110 4XX 0.00001 -0.00003 -0.00012 -0.00000 0.00000 111 4YY -0.00004 0.00002 -0.00002 0.00000 -0.00000 112 4ZZ -0.00003 0.00003 -0.00002 0.00000 -0.00000 113 4XY 0.00003 0.00000 0.00004 -0.00000 0.00000 114 4XZ 0.00000 0.00000 -0.00000 -0.00007 0.00017 115 4YZ -0.00000 -0.00000 0.00000 0.00007 -0.00018 116 13 H 1S 0.00028 -0.00034 -0.00032 -0.00000 -0.00000 117 2S -0.00008 -0.00018 -0.00092 -0.00000 -0.00000 46 47 48 49 50 46 4 C 1S 2.05174 47 2S -0.06285 0.32859 48 2PX -0.00012 0.00016 0.40748 49 2PY 0.00231 0.00223 0.00025 0.41706 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.33668 51 3S -0.16724 0.26150 0.00121 -0.01001 -0.00000 52 3PX 0.00001 -0.00005 0.13166 0.00001 0.00000 53 3PY 0.00306 -0.02374 0.00073 0.12353 0.00000 54 3PZ 0.00000 -0.00000 0.00000 0.00000 0.23419 55 4XX -0.01647 -0.00398 0.00002 0.01326 0.00000 56 4YY -0.02072 0.00353 -0.00003 -0.02090 -0.00000 57 4ZZ -0.01108 -0.01603 -0.00002 0.00096 0.00000 58 4XY -0.00000 -0.00001 0.01630 -0.00001 0.00000 59 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00003 60 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00704 61 5 C 1S 0.01616 -0.03267 -0.06633 -0.03965 -0.00000 62 2S -0.03273 0.05761 0.14050 0.07917 0.00000 63 2PX 0.06774 -0.13861 -0.23195 -0.14053 -0.00000 64 2PY 0.03822 -0.08254 -0.14465 -0.06811 0.00000 65 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.21226 66 3S 0.00435 0.02192 0.10125 0.09545 0.00000 67 3PX 0.00843 -0.03559 -0.05618 -0.04369 -0.00000 68 3PY 0.00891 -0.01620 -0.07062 -0.00612 0.00000 69 3PZ 0.00000 -0.00000 -0.00000 0.00000 0.14127 70 4XX -0.00405 0.00695 -0.00308 0.00971 0.00000 71 4YY 0.00046 -0.00251 -0.00209 -0.01217 -0.00000 72 4ZZ 0.00177 -0.00415 -0.00480 -0.00368 -0.00000 73 4XY -0.00497 0.00951 0.01019 -0.00121 -0.00000 74 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.01051 75 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00723 76 6 C 1S -0.00295 0.00800 0.00848 0.01141 0.00000 77 2S 0.00818 -0.01912 -0.02501 -0.02911 -0.00000 78 2PX -0.00546 0.01211 0.01645 0.00877 0.00000 79 2PY -0.01416 0.03711 0.03303 0.04170 0.00000 80 2PZ -0.00000 0.00000 0.00000 0.00000 -0.03014 81 3S -0.00651 -0.00556 0.01336 -0.05617 -0.00000 82 3PX 0.00781 -0.00724 -0.01957 -0.01635 -0.00000 83 3PY -0.00269 0.01368 0.00997 0.04109 -0.00000 84 3PZ -0.00000 0.00000 0.00000 -0.00000 -0.04107 85 4XX -0.00024 0.00088 0.00127 0.00074 0.00000 86 4YY -0.00046 0.00096 0.00321 0.00294 -0.00000 87 4ZZ 0.00013 0.00002 -0.00041 -0.00026 -0.00000 88 4XY -0.00191 0.00399 0.00781 0.00546 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00368 90 4YZ -0.00000 0.00000 0.00000 -0.00000 -0.01032 91 7 H 1S -0.00810 0.01817 0.02877 0.01889 0.00000 92 2S -0.01266 0.02613 0.05149 0.03854 0.00000 93 8 H 1S 0.01276 -0.02736 -0.04755 -0.00480 -0.00000 94 2S 0.01575 -0.02855 -0.09345 -0.00315 -0.00000 95 9 H 1S -0.06102 0.11627 -0.00014 -0.26609 -0.00000 96 2S -0.01531 0.02963 -0.00011 -0.23833 -0.00000 97 10 H 1S 0.01269 -0.02737 0.04746 -0.00466 -0.00000 98 2S 0.01572 -0.02866 0.09395 -0.00292 0.00000 99 11 H 1S -0.00794 0.01804 -0.02836 0.01874 0.00000 100 2S -0.01315 0.02753 -0.05375 0.04089 0.00000 101 12 O 1S -0.00031 0.00058 -0.00009 0.00076 0.00000 102 2S 0.00013 -0.00060 0.00004 -0.00318 -0.00000 103 2PX -0.00024 -0.00026 -0.00371 0.00086 0.00000 104 2PY 0.00148 -0.00306 0.00017 -0.00398 0.00000 105 2PZ 0.00000 -0.00000 0.00000 0.00000 0.06861 106 3S 0.00488 -0.00713 0.00197 -0.00248 -0.00000 107 3PX -0.00019 0.00007 0.00205 0.00154 0.00000 108 3PY -0.00004 -0.00084 0.00114 -0.00467 0.00000 109 3PZ -0.00000 -0.00000 0.00000 0.00000 0.05904 110 4XX -0.00030 0.00035 -0.00011 -0.00036 -0.00000 111 4YY -0.00016 0.00015 -0.00021 -0.00011 0.00000 112 4ZZ -0.00022 0.00007 -0.00013 -0.00058 0.00000 113 4XY -0.00009 0.00018 -0.00001 0.00026 -0.00000 114 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00245 115 4YZ -0.00000 0.00000 0.00000 0.00000 0.00292 116 13 H 1S 0.00019 0.00017 0.00037 0.00034 0.00000 117 2S -0.00052 0.00198 -0.00506 0.00540 0.00000 51 52 53 54 55 51 3S 0.23191 52 3PX 0.00022 0.04818 53 3PY -0.01890 0.00063 0.04053 54 3PZ -0.00000 0.00000 0.00000 0.16461 55 4XX -0.00456 0.00001 0.00372 0.00000 0.00124 56 4YY 0.00533 -0.00002 -0.00578 0.00000 -0.00097 57 4ZZ -0.01165 -0.00001 0.00138 0.00000 0.00032 58 4XY 0.00005 0.00411 0.00002 0.00000 0.00000 59 4XZ -0.00000 0.00000 0.00000 -0.00003 0.00000 60 4YZ -0.00000 0.00000 0.00000 0.00458 -0.00000 61 5 C 1S 0.00403 -0.01049 -0.00268 -0.00000 -0.00443 62 2S 0.02168 0.02950 0.02226 0.00000 0.00719 63 2PX -0.13055 -0.07011 -0.03632 -0.00000 0.00370 64 2PY -0.04780 -0.06667 -0.00037 0.00000 -0.00835 65 2PZ -0.00000 -0.00000 0.00000 0.14135 -0.00000 66 3S -0.01152 0.01557 0.02578 0.00000 0.00801 67 3PX -0.03142 -0.01624 -0.01035 0.00000 0.00108 68 3PY -0.00588 -0.02761 0.00413 0.00000 -0.00283 69 3PZ -0.00000 -0.00000 0.00000 0.09494 -0.00000 70 4XX 0.00413 -0.00028 0.00170 -0.00000 0.00062 71 4YY -0.00124 -0.00117 -0.00306 -0.00000 -0.00055 72 4ZZ -0.00210 -0.00092 -0.00098 -0.00000 -0.00032 73 4XY 0.01048 0.00378 -0.00051 -0.00000 -0.00052 74 4XZ 0.00000 0.00000 -0.00000 -0.00726 -0.00000 75 4YZ -0.00000 -0.00000 -0.00000 -0.00568 -0.00000 76 6 C 1S -0.00532 0.00567 -0.00442 -0.00000 0.00107 77 2S -0.00750 -0.01478 -0.00201 -0.00000 -0.00228 78 2PX 0.05127 0.02460 0.01232 0.00000 0.00018 79 2PY 0.03396 0.03597 -0.00227 -0.00000 0.00369 80 2PZ 0.00000 0.00000 -0.00000 -0.03736 0.00000 81 3S 0.01460 -0.00392 -0.01109 -0.00000 -0.00343 82 3PX 0.00457 0.00058 -0.00160 -0.00000 -0.00056 83 3PY 0.01219 0.00891 0.00748 -0.00000 0.00191 84 3PZ 0.00000 0.00000 -0.00000 -0.04003 0.00000 85 4XX 0.00054 0.00187 -0.00028 0.00000 0.00010 86 4YY 0.00063 0.00015 0.00113 -0.00000 0.00016 87 4ZZ -0.00007 0.00006 -0.00026 -0.00000 0.00004 88 4XY 0.00585 0.00331 0.00223 0.00000 -0.00012 89 4XZ 0.00000 0.00000 0.00000 0.00323 -0.00000 90 4YZ 0.00000 -0.00000 -0.00000 -0.00720 0.00000 91 7 H 1S 0.04107 0.02567 0.00855 0.00000 0.00038 92 2S 0.04013 0.03318 0.01263 0.00000 0.00119 93 8 H 1S -0.05083 -0.01335 -0.00611 -0.00000 0.00793 94 2S -0.04507 -0.02568 -0.00564 -0.00000 0.00563 95 9 H 1S 0.10442 -0.00004 -0.08567 -0.00000 -0.01073 96 2S 0.03306 0.00011 -0.06928 -0.00000 -0.00970 97 10 H 1S -0.04914 0.01341 -0.00520 -0.00000 0.00797 98 2S -0.04329 0.02626 -0.00450 -0.00000 0.00571 99 11 H 1S 0.03916 -0.02643 0.00636 0.00000 0.00035 100 2S 0.04008 -0.03477 0.01018 0.00000 0.00117 101 12 O 1S 0.00180 -0.00179 0.00175 0.00000 0.00022 102 2S -0.00712 0.00344 -0.00692 -0.00000 -0.00049 103 2PX 0.00292 0.01274 0.01112 0.00000 0.00038 104 2PY -0.01368 0.00466 0.00276 0.00000 0.00108 105 2PZ -0.00000 0.00000 0.00000 0.06680 0.00000 106 3S -0.01184 0.00757 -0.00155 -0.00000 -0.00165 107 3PX 0.00128 0.00950 0.00721 0.00000 0.00038 108 3PY -0.00778 0.00493 0.00116 0.00000 0.00108 109 3PZ -0.00000 0.00000 0.00000 0.05643 0.00000 110 4XX 0.00017 -0.00090 -0.00086 -0.00000 0.00003 111 4YY -0.00041 -0.00017 -0.00077 0.00000 0.00005 112 4ZZ 0.00043 0.00006 0.00018 0.00000 0.00004 113 4XY 0.00087 -0.00033 0.00008 -0.00000 -0.00003 114 4XZ 0.00000 -0.00000 -0.00000 -0.00239 -0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00215 0.00000 116 13 H 1S -0.00587 -0.00498 -0.00583 -0.00000 0.00019 117 2S -0.00133 -0.00616 -0.00235 -0.00000 0.00051 56 57 58 59 60 56 4YY 0.00179 57 4ZZ -0.00015 0.00091 58 4XY -0.00000 -0.00000 0.00099 59 4XZ -0.00000 0.00000 0.00000 0.00064 60 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00021 61 5 C 1S 0.00086 0.00178 -0.00472 -0.00000 0.00000 62 2S -0.00272 -0.00419 0.00952 0.00000 -0.00000 63 2PX 0.00088 0.00570 -0.01141 -0.00000 0.00000 64 2PY 0.01134 0.00240 0.00095 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.01045 0.00562 66 3S -0.00513 -0.00218 0.00791 0.00000 -0.00000 67 3PX 0.00081 0.00139 -0.00302 -0.00000 0.00000 68 3PY 0.00335 0.00037 -0.00112 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00753 0.00355 70 4XX -0.00076 -0.00026 -0.00041 -0.00000 -0.00000 71 4YY 0.00086 0.00005 0.00011 0.00000 0.00000 72 4ZZ 0.00010 0.00028 -0.00035 0.00000 0.00000 73 4XY 0.00038 -0.00039 0.00044 0.00000 -0.00000 74 4XZ -0.00000 -0.00000 0.00000 0.00004 -0.00023 75 4YZ 0.00000 0.00000 0.00000 0.00037 -0.00003 76 6 C 1S -0.00179 0.00010 -0.00109 -0.00000 -0.00000 77 2S 0.00417 0.00009 0.00205 0.00000 0.00000 78 2PX -0.00124 -0.00003 -0.00099 0.00000 -0.00000 79 2PY -0.00914 0.00032 -0.00600 0.00000 -0.00000 80 2PZ -0.00000 0.00000 0.00000 0.01065 0.00257 81 3S 0.00462 -0.00004 0.00312 0.00000 0.00000 82 3PX 0.00091 0.00029 -0.00141 -0.00000 0.00000 83 3PY -0.00387 0.00001 -0.00172 0.00000 -0.00000 84 3PZ -0.00000 0.00000 0.00000 0.00766 0.00133 85 4XX -0.00030 0.00002 -0.00022 -0.00000 -0.00000 86 4YY 0.00001 -0.00010 0.00033 -0.00000 -0.00000 87 4ZZ -0.00012 0.00004 -0.00014 -0.00000 -0.00000 88 4XY -0.00008 -0.00016 0.00034 0.00000 -0.00000 89 4XZ -0.00000 -0.00000 0.00000 0.00001 -0.00006 90 4YZ -0.00000 -0.00000 -0.00000 -0.00035 -0.00020 91 7 H 1S -0.00229 -0.00019 -0.00078 -0.00000 -0.00000 92 2S -0.00359 -0.00048 0.00004 0.00000 -0.00000 93 8 H 1S -0.00509 0.00080 -0.00373 -0.00000 -0.00000 94 2S -0.00446 0.00124 -0.00616 -0.00000 -0.00000 95 9 H 1S 0.01634 -0.00626 0.00000 -0.00000 0.00000 96 2S 0.01487 -0.00241 0.00001 -0.00000 0.00000 97 10 H 1S -0.00513 0.00077 0.00373 0.00000 -0.00000 98 2S -0.00457 0.00121 0.00623 0.00000 -0.00000 99 11 H 1S -0.00227 -0.00016 0.00081 0.00000 -0.00000 100 2S -0.00366 -0.00044 0.00011 0.00000 -0.00000 101 12 O 1S -0.00043 0.00001 -0.00008 -0.00000 -0.00000 102 2S 0.00097 0.00013 0.00013 0.00000 0.00000 103 2PX -0.00066 -0.00019 0.00064 0.00000 -0.00000 104 2PY -0.00211 -0.00011 0.00008 0.00000 -0.00000 105 2PZ -0.00000 -0.00000 -0.00000 -0.00004 -0.00087 106 3S 0.00284 -0.00000 0.00057 0.00000 0.00000 107 3PX -0.00066 -0.00012 0.00059 0.00000 -0.00000 108 3PY -0.00192 -0.00003 0.00017 0.00000 -0.00000 109 3PZ -0.00000 -0.00000 0.00000 -0.00006 -0.00072 110 4XX -0.00007 0.00001 -0.00007 -0.00000 -0.00000 111 4YY -0.00006 0.00003 -0.00003 -0.00000 -0.00000 112 4ZZ -0.00006 -0.00000 -0.00001 -0.00000 -0.00000 113 4XY 0.00006 -0.00000 0.00007 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00006 0.00003 115 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00001 116 13 H 1S -0.00038 0.00010 -0.00048 -0.00000 -0.00000 117 2S -0.00094 0.00006 -0.00062 -0.00000 -0.00000 61 62 63 64 65 61 5 C 1S 2.05191 62 2S -0.06369 0.33097 63 2PX -0.00172 -0.00216 0.42040 64 2PY 0.00240 -0.00259 -0.00229 0.40877 65 2PZ 0.00000 -0.00000 0.00000 0.00000 0.32694 66 3S -0.16897 0.26563 0.00599 -0.00247 -0.00000 67 3PX -0.00169 0.01862 0.12707 -0.00370 0.00000 68 3PY 0.00186 -0.01324 0.00247 0.12924 0.00000 69 3PZ 0.00000 -0.00000 0.00000 0.00000 0.22354 70 4XX -0.01967 0.00177 0.00491 -0.01677 -0.00000 71 4YY -0.01750 -0.00209 0.00190 0.01351 0.00000 72 4ZZ -0.01094 -0.01630 -0.00091 0.00023 0.00000 73 4XY 0.00224 -0.00405 -0.01888 0.00115 -0.00000 74 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00612 75 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00380 76 6 C 1S 0.01641 -0.03369 0.00143 -0.07908 -0.00000 77 2S -0.03338 0.05978 0.00202 0.16607 0.00000 78 2PX 0.00235 -0.00145 0.01502 -0.00527 0.00000 79 2PY 0.07649 -0.15741 -0.00252 -0.30996 -0.00000 80 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.21543 81 3S 0.00557 0.02113 -0.03693 0.12362 0.00000 82 3PX -0.00264 -0.00578 0.03261 0.02228 0.00000 83 3PY 0.01039 -0.03527 -0.01233 -0.09149 0.00000 84 3PZ 0.00000 -0.00000 0.00000 0.00000 0.14071 85 4XX 0.00280 -0.00672 -0.00015 -0.01045 -0.00000 86 4YY -0.00647 0.01129 -0.00045 0.00476 -0.00000 87 4ZZ 0.00176 -0.00421 0.00093 -0.00599 -0.00000 88 4XY -0.00006 0.00055 -0.01286 0.00215 -0.00000 89 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 90 4YZ -0.00000 0.00000 -0.00000 -0.00000 -0.01197 91 7 H 1S 0.01223 -0.02580 -0.01972 -0.04127 -0.00000 92 2S 0.01434 -0.02566 -0.04348 -0.07704 -0.00000 93 8 H 1S -0.06154 0.11820 0.23200 -0.13104 -0.00000 94 2S -0.01573 0.03116 0.20506 -0.11110 -0.00000 95 9 H 1S 0.01304 -0.02816 0.02841 0.03791 0.00000 96 2S 0.01639 -0.03017 0.05023 0.07720 0.00000 97 10 H 1S -0.00835 0.01947 -0.03130 -0.01389 -0.00000 98 2S -0.01357 0.02912 -0.06331 -0.02173 -0.00000 99 11 H 1S -0.00147 0.00330 -0.00330 0.00519 0.00000 100 2S 0.00074 -0.00030 -0.00144 0.00284 0.00000 101 12 O 1S 0.00195 -0.00351 0.00130 -0.01006 -0.00000 102 2S -0.00377 0.00680 -0.00131 0.01965 0.00000 103 2PX -0.00255 0.00336 0.00126 0.00447 0.00000 104 2PY 0.00801 -0.02146 0.00423 -0.04209 -0.00000 105 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00642 106 3S -0.01184 0.02184 -0.01267 0.06645 0.00000 107 3PX -0.00089 0.00109 -0.00303 -0.00255 -0.00000 108 3PY 0.00639 -0.01640 0.00610 -0.03801 -0.00000 109 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00482 110 4XX 0.00062 -0.00133 0.00074 -0.00285 -0.00000 111 4YY 0.00036 -0.00062 0.00070 -0.00195 0.00000 112 4ZZ 0.00026 -0.00061 0.00075 -0.00167 0.00000 113 4XY -0.00068 0.00166 -0.00036 0.00314 0.00000 114 4XZ -0.00000 0.00000 0.00000 0.00000 0.00118 115 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00095 116 13 H 1S 0.00396 -0.00896 0.00176 -0.01807 -0.00000 117 2S 0.00413 -0.00929 0.00526 -0.02355 -0.00000 66 67 68 69 70 66 3S 0.24009 67 3PX 0.01384 0.04174 68 3PY -0.00751 -0.00037 0.04648 69 3PZ -0.00000 0.00000 0.00000 0.15392 70 4XX 0.00300 0.00158 -0.00435 -0.00000 0.00130 71 4YY -0.00212 0.00038 0.00357 0.00000 -0.00063 72 4ZZ -0.01200 -0.00117 0.00056 0.00000 -0.00002 73 4XY -0.00580 -0.00519 0.00009 -0.00000 -0.00040 74 4XZ -0.00000 -0.00000 -0.00000 -0.00400 -0.00000 75 4YZ -0.00000 -0.00000 0.00000 0.00247 -0.00000 76 6 C 1S 0.00361 -0.00451 -0.01198 -0.00000 0.00312 77 2S 0.02328 -0.00172 0.04016 0.00000 -0.00747 78 2PX -0.04239 0.02384 -0.00327 0.00000 0.00021 79 2PY -0.14048 -0.01006 -0.09512 0.00000 0.01164 80 2PZ -0.00000 0.00000 0.00000 0.14289 0.00000 81 3S -0.01294 -0.01298 0.02236 0.00000 -0.00771 82 3PX -0.01795 0.01511 0.00696 0.00000 -0.00064 83 3PY -0.02434 -0.00655 -0.02490 0.00000 0.00397 84 3PZ -0.00000 0.00000 0.00000 0.09395 0.00000 85 4XX -0.00737 -0.00046 -0.00369 -0.00000 0.00037 86 4YY 0.01019 0.00084 0.00155 -0.00000 -0.00007 87 4ZZ -0.00214 0.00034 -0.00130 -0.00000 0.00027 88 4XY -0.00254 -0.00306 0.00021 -0.00000 -0.00025 89 4XZ -0.00000 -0.00000 0.00000 0.00037 -0.00000 90 4YZ 0.00000 -0.00000 -0.00000 -0.00838 0.00000 91 7 H 1S -0.05918 0.00071 -0.01886 -0.00000 0.00079 92 2S -0.05011 -0.00696 -0.02749 -0.00000 0.00227 93 8 H 1S 0.10545 0.07621 -0.04205 -0.00000 0.00976 94 2S 0.03490 0.06152 -0.03068 -0.00000 0.00870 95 9 H 1S -0.05449 0.01275 0.00680 0.00000 -0.00470 96 2S -0.04878 0.01852 0.01838 0.00000 -0.00676 97 10 H 1S 0.03642 -0.01661 -0.02048 -0.00000 -0.00239 98 2S 0.03845 -0.02479 -0.02424 -0.00000 -0.00282 99 11 H 1S 0.01370 0.00072 0.00277 0.00000 0.00074 100 2S 0.01550 -0.00273 0.00467 0.00000 0.00179 101 12 O 1S -0.01703 0.00077 -0.01191 -0.00000 0.00046 102 2S 0.04071 -0.00301 0.02577 0.00000 -0.00083 103 2PX 0.01407 0.00494 0.02086 0.00000 -0.00030 104 2PY -0.04124 -0.01084 -0.02279 -0.00000 0.00110 105 2PZ -0.00000 -0.00000 -0.00000 -0.00622 0.00000 106 3S 0.05718 -0.00376 0.04802 0.00000 -0.00279 107 3PX 0.00772 0.00120 0.01090 0.00000 -0.00012 108 3PY -0.02743 -0.00564 -0.01700 -0.00000 0.00108 109 3PZ -0.00000 -0.00000 -0.00000 -0.00384 0.00000 110 4XX -0.00211 -0.00035 -0.00230 -0.00000 0.00012 111 4YY 0.00109 0.00011 -0.00021 0.00000 0.00009 112 4ZZ -0.00140 0.00031 -0.00085 0.00000 0.00005 113 4XY 0.00114 0.00065 0.00070 0.00000 -0.00009 114 4XZ 0.00000 0.00000 0.00000 0.00091 -0.00000 115 4YZ -0.00000 0.00000 -0.00000 0.00098 0.00000 116 13 H 1S -0.01157 -0.00610 -0.01376 -0.00000 0.00068 117 2S -0.01328 -0.00288 -0.01488 -0.00000 0.00115 71 72 73 74 75 71 4YY 0.00102 72 4ZZ 0.00020 0.00093 73 4XY 0.00013 0.00025 0.00148 74 4XZ 0.00000 0.00000 0.00000 0.00033 75 4YZ 0.00000 0.00000 0.00000 0.00023 0.00062 76 6 C 1S -0.00662 0.00175 -0.00043 0.00000 -0.00000 77 2S 0.01177 -0.00415 0.00045 -0.00000 0.00000 78 2PX -0.00052 0.00077 0.01235 0.00000 0.00000 79 2PY -0.00675 0.00654 0.00147 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00108 0.01329 81 3S 0.01039 -0.00185 0.00345 0.00000 0.00000 82 3PX 0.00122 0.00037 0.00287 0.00000 0.00000 83 3PY -0.00232 0.00142 -0.00021 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00141 0.00972 85 4XX -0.00013 0.00027 0.00021 0.00000 0.00000 86 4YY -0.00001 -0.00047 -0.00007 0.00000 -0.00000 87 4ZZ -0.00047 0.00027 -0.00004 0.00000 -0.00000 88 4XY 0.00004 0.00002 0.00119 0.00000 -0.00000 89 4XZ -0.00000 -0.00000 0.00000 -0.00009 -0.00036 90 4YZ -0.00000 0.00000 0.00000 0.00029 0.00006 91 7 H 1S 0.00167 0.00089 0.00862 0.00000 0.00000 92 2S -0.00158 0.00120 0.00838 0.00000 0.00000 93 8 H 1S -0.00421 -0.00631 -0.01349 -0.00000 -0.00000 94 2S -0.00373 -0.00238 -0.01200 -0.00000 -0.00000 95 9 H 1S 0.00759 0.00077 0.00474 0.00000 0.00000 96 2S 0.00802 0.00120 0.00221 0.00000 0.00000 97 10 H 1S 0.00023 -0.00012 0.00111 0.00000 0.00000 98 2S 0.00003 -0.00043 0.00256 0.00000 -0.00000 99 11 H 1S -0.00026 -0.00001 -0.00080 -0.00000 -0.00000 100 2S -0.00073 -0.00012 -0.00213 -0.00000 -0.00000 101 12 O 1S -0.00014 0.00026 -0.00023 -0.00000 0.00000 102 2S 0.00028 -0.00041 0.00046 0.00000 -0.00000 103 2PX -0.00004 -0.00058 0.00033 -0.00000 -0.00000 104 2PY 0.00090 -0.00042 -0.00199 -0.00000 -0.00000 105 2PZ -0.00000 -0.00000 -0.00000 -0.00210 -0.00560 106 3S 0.00119 -0.00114 0.00127 0.00000 -0.00000 107 3PX -0.00008 -0.00036 0.00020 -0.00000 -0.00000 108 3PY 0.00028 -0.00014 -0.00112 -0.00000 -0.00000 109 3PZ -0.00000 -0.00000 -0.00000 -0.00177 -0.00486 110 4XX -0.00001 0.00006 -0.00006 -0.00000 0.00000 111 4YY -0.00005 0.00005 -0.00009 -0.00000 -0.00000 112 4ZZ -0.00002 0.00002 -0.00003 -0.00000 -0.00000 113 4XY -0.00008 0.00001 0.00023 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00008 0.00023 115 4YZ -0.00000 -0.00000 -0.00000 -0.00007 -0.00018 116 13 H 1S 0.00024 0.00015 -0.00106 -0.00000 0.00000 117 2S -0.00012 0.00023 -0.00135 -0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05147 77 2S -0.06227 0.32782 78 2PX -0.00489 0.00417 0.41037 79 2PY 0.00053 -0.00655 0.01474 0.41057 80 2PZ 0.00000 -0.00000 0.00000 0.00000 0.34756 81 3S -0.17126 0.26772 0.01075 0.02617 0.00000 82 3PX -0.00287 0.02264 0.12836 -0.00457 0.00000 83 3PY -0.00212 0.01172 -0.01612 0.12795 0.00000 84 3PZ -0.00000 0.00000 0.00000 0.00000 0.24451 85 4XX -0.01946 0.00127 0.00470 0.01553 0.00000 86 4YY -0.01803 -0.00116 0.00138 -0.01117 -0.00000 87 4ZZ -0.01103 -0.01617 -0.00044 -0.00075 -0.00000 88 4XY -0.00196 0.00338 0.01988 -0.00023 -0.00000 89 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00763 90 4YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00387 91 7 H 1S -0.06090 0.11595 0.23302 0.13244 0.00000 92 2S -0.01334 0.02545 0.20471 0.11064 0.00000 93 8 H 1S 0.01372 -0.02926 -0.01703 0.04125 0.00000 94 2S 0.01765 -0.03231 -0.03823 0.07376 0.00000 95 9 H 1S -0.00820 0.01907 -0.00297 -0.03397 -0.00000 96 2S -0.01302 0.02800 -0.00895 -0.06460 -0.00000 97 10 H 1S -0.00024 0.00018 -0.00203 -0.00350 -0.00000 98 2S 0.00211 -0.00370 -0.00077 -0.00577 -0.00000 99 11 H 1S -0.00659 0.01480 -0.02810 0.01094 0.00000 100 2S -0.01112 0.02308 -0.05771 0.02315 0.00000 101 12 O 1S -0.00420 0.00765 -0.00750 0.01675 0.00000 102 2S 0.00946 -0.01766 0.01689 -0.03424 -0.00000 103 2PX 0.01046 -0.02183 0.01328 -0.02074 -0.00000 104 2PY -0.01187 0.02482 -0.03249 0.04329 -0.00000 105 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.09157 106 3S 0.01599 -0.02536 0.03278 -0.09668 -0.00000 107 3PX 0.00618 -0.01365 0.00386 -0.00826 -0.00000 108 3PY -0.00561 0.01024 -0.01358 0.03702 -0.00000 109 3PZ -0.00000 0.00000 -0.00000 -0.00000 -0.08251 110 4XX -0.00097 0.00180 -0.00060 0.00440 0.00000 111 4YY -0.00046 0.00060 -0.00322 0.00350 -0.00000 112 4ZZ -0.00016 -0.00024 -0.00022 0.00175 -0.00000 113 4XY 0.00141 -0.00297 0.00599 -0.00508 0.00000 114 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00425 115 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00373 116 13 H 1S -0.00942 0.01981 -0.02393 0.02976 0.00000 117 2S -0.00945 0.01984 -0.03020 0.03934 0.00000 81 82 83 84 85 81 3S 0.25778 82 3PX 0.01425 0.04741 83 3PY 0.01725 -0.00787 0.05024 84 3PZ 0.00000 0.00000 0.00000 0.17418 85 4XX 0.00219 0.00149 0.00344 0.00000 0.00114 86 4YY -0.00115 0.00038 -0.00233 -0.00000 -0.00044 87 4ZZ -0.01209 -0.00110 -0.00087 -0.00000 -0.00002 88 4XY 0.00446 0.00522 -0.00104 -0.00000 0.00029 89 4XZ 0.00000 0.00000 -0.00000 -0.00527 0.00000 90 4YZ -0.00000 -0.00000 -0.00000 -0.00240 -0.00000 91 7 H 1S 0.11112 0.07559 0.03293 0.00000 0.00878 92 2S 0.02904 0.05839 0.02115 0.00000 0.00792 93 8 H 1S -0.05541 0.00047 0.01289 0.00000 0.00056 94 2S -0.05151 -0.00541 0.02246 0.00000 0.00188 95 9 H 1S 0.03855 0.00852 -0.02681 -0.00000 -0.00094 96 2S 0.03796 0.00969 -0.03412 -0.00000 -0.00202 97 10 H 1S 0.01198 -0.00381 -0.00377 -0.00000 0.00065 98 2S 0.00949 -0.00716 -0.00805 -0.00000 0.00128 99 11 H 1S 0.03710 -0.02315 0.01718 0.00000 -0.00253 100 2S 0.04179 -0.03119 0.02465 0.00000 -0.00286 101 12 O 1S 0.03044 -0.00688 -0.00526 -0.00000 0.00046 102 2S -0.07047 0.02002 0.01567 0.00000 -0.00149 103 2PX -0.07979 -0.01064 -0.00769 -0.00000 0.00191 104 2PY 0.02284 -0.02975 -0.01019 -0.00000 0.00584 105 2PZ 0.00000 -0.00000 -0.00000 -0.09131 0.00000 106 3S -0.10253 0.02570 -0.00113 0.00000 -0.00311 107 3PX -0.04981 -0.00952 -0.00398 -0.00000 0.00156 108 3PY 0.00529 -0.01854 -0.00518 -0.00000 0.00454 109 3PZ 0.00000 -0.00000 -0.00000 -0.07795 0.00000 110 4XX 0.00610 0.00026 0.00124 0.00000 0.00001 111 4YY -0.00066 0.00009 0.00219 -0.00000 0.00008 112 4ZZ 0.00109 -0.00098 -0.00023 -0.00000 0.00006 113 4XY -0.00172 0.00235 -0.00214 0.00000 -0.00019 114 4XZ -0.00000 0.00000 0.00000 0.00397 -0.00000 115 4YZ 0.00000 -0.00000 -0.00000 -0.00220 0.00000 116 13 H 1S 0.03821 -0.00297 0.01047 0.00000 0.00056 117 2S 0.04000 -0.00867 0.01167 0.00000 0.00072 86 87 88 89 90 86 4YY 0.00084 87 4ZZ 0.00018 0.00093 88 4XY -0.00002 -0.00020 0.00156 89 4XZ -0.00000 -0.00000 0.00000 0.00038 90 4YZ 0.00000 0.00000 -0.00000 -0.00018 0.00055 91 7 H 1S -0.00310 -0.00610 0.01330 0.00000 -0.00000 92 2S -0.00292 -0.00202 0.01227 0.00000 -0.00000 93 8 H 1S 0.00226 0.00084 -0.00880 -0.00000 0.00000 94 2S -0.00078 0.00131 -0.00884 -0.00000 0.00000 95 9 H 1S -0.00110 -0.00013 -0.00164 -0.00000 -0.00000 96 2S -0.00055 -0.00041 -0.00216 -0.00000 -0.00000 97 10 H 1S 0.00011 0.00004 0.00093 0.00000 0.00000 98 2S 0.00001 -0.00004 0.00218 0.00000 0.00000 99 11 H 1S 0.00078 -0.00021 -0.00135 -0.00000 0.00000 100 2S 0.00044 -0.00050 -0.00267 -0.00000 -0.00000 101 12 O 1S -0.00127 -0.00043 0.00025 0.00000 -0.00000 102 2S 0.00290 0.00126 -0.00065 -0.00000 0.00000 103 2PX 0.00066 0.00050 0.00092 0.00000 0.00000 104 2PY -0.00910 -0.00115 0.00577 0.00000 -0.00000 105 2PZ -0.00000 0.00000 0.00000 0.00096 0.00239 106 3S 0.00457 0.00164 0.00076 0.00000 0.00000 107 3PX -0.00005 0.00030 0.00080 0.00000 0.00000 108 3PY -0.00598 -0.00057 0.00377 0.00000 -0.00000 109 3PZ -0.00000 0.00000 0.00000 0.00141 0.00142 110 4XX -0.00025 -0.00004 0.00007 0.00000 -0.00000 111 4YY 0.00016 -0.00005 -0.00048 0.00000 -0.00000 112 4ZZ -0.00013 0.00001 0.00006 0.00000 -0.00000 113 4XY 0.00037 0.00012 0.00003 0.00000 0.00000 114 4XZ 0.00000 -0.00000 -0.00000 -0.00003 -0.00012 115 4YZ -0.00000 -0.00000 -0.00000 0.00025 -0.00021 116 13 H 1S -0.00249 -0.00059 0.00031 0.00000 -0.00000 117 2S -0.00213 -0.00079 -0.00067 -0.00000 -0.00000 91 92 93 94 95 91 7 H 1S 0.21452 92 2S 0.16334 0.14723 93 8 H 1S -0.02113 -0.02117 0.21603 94 2S -0.02269 -0.02287 0.16629 0.14567 95 9 H 1S -0.00972 -0.02045 -0.01995 -0.01964 0.21618 96 2S -0.01998 -0.03161 -0.01987 -0.01954 0.17000 97 10 H 1S 0.00214 0.00799 -0.01090 -0.02327 -0.02009 98 2S 0.00449 0.01640 -0.02353 -0.03704 -0.02001 99 11 H 1S -0.01199 -0.01907 0.00192 0.00411 -0.00968 100 2S -0.02237 -0.03185 0.00672 0.01414 -0.02146 101 12 O 1S 0.00466 -0.00051 0.00301 0.00340 -0.00127 102 2S -0.01010 -0.00164 -0.00528 -0.00599 0.00357 103 2PX -0.00409 0.03913 -0.00013 -0.00118 -0.00180 104 2PY 0.02032 0.04611 0.01321 0.02655 -0.00471 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 106 3S -0.02187 -0.00023 -0.02189 -0.02444 0.00623 107 3PX -0.00251 0.02665 -0.00055 -0.00048 -0.00225 108 3PY 0.01803 0.03874 0.01213 0.01992 -0.00306 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 110 4XX 0.00164 -0.00105 0.00094 0.00131 0.00008 111 4YY -0.00096 -0.00197 0.00088 0.00085 -0.00009 112 4ZZ 0.00039 0.00081 0.00072 0.00077 0.00019 113 4XY 0.00035 -0.00004 -0.00115 -0.00219 0.00011 114 4XZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 115 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00489 -0.01011 0.00608 0.01132 -0.00151 117 2S 0.00298 -0.01071 0.01006 0.01457 -0.00482 96 97 98 99 100 96 2S 0.15224 97 10 H 1S -0.01989 0.21624 98 2S -0.01978 0.16781 0.14835 99 11 H 1S -0.02029 -0.02063 -0.02153 0.21655 100 2S -0.03371 -0.02158 -0.02314 0.17279 0.15848 101 12 O 1S -0.00203 0.00141 0.00123 0.00344 0.00529 102 2S 0.00415 -0.00261 -0.00225 -0.00677 -0.01158 103 2PX 0.00045 0.00700 0.01472 0.02292 0.00417 104 2PY -0.00745 0.01634 0.02976 0.02399 0.03038 105 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.01481 -0.01090 -0.00813 -0.02052 -0.03133 107 3PX -0.00128 0.00730 0.01297 0.01859 0.00619 108 3PY -0.00675 0.01667 0.02615 0.01774 0.01966 109 3PZ -0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.00051 -0.00002 -0.00042 0.00044 0.00193 111 4YY -0.00049 0.00029 0.00006 -0.00035 -0.00056 112 4ZZ 0.00002 0.00044 0.00039 0.00117 0.00135 113 4XY 0.00020 0.00006 0.00001 -0.00153 -0.00262 114 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 115 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00402 -0.00105 -0.00200 -0.00020 0.01127 117 2S -0.00782 -0.00238 -0.00411 0.01082 0.01968 101 102 103 104 105 101 12 O 1S 2.07552 102 2S -0.17725 0.50147 103 2PX -0.03729 0.07402 0.63397 104 2PY -0.02007 0.04437 0.07463 0.53782 105 2PZ -0.00000 0.00000 0.00000 0.00000 0.81612 106 3S -0.24628 0.59309 0.21051 0.07050 0.00000 107 3PX -0.02502 0.05364 0.40480 0.07403 0.00000 108 3PY -0.01423 0.02802 0.11054 0.34328 0.00000 109 3PZ -0.00000 0.00000 0.00000 0.00000 0.60838 110 4XX -0.01513 -0.00183 -0.04171 0.00696 -0.00000 111 4YY -0.01852 0.00528 -0.00130 -0.01758 -0.00000 112 4ZZ -0.01008 -0.01299 0.00622 0.00382 -0.00000 113 4XY 0.00619 -0.01377 -0.00503 -0.02357 -0.00000 114 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.02930 115 4YZ -0.00000 -0.00000 0.00000 -0.00000 -0.01279 116 13 H 1S -0.02899 0.06782 -0.27778 0.11600 0.00000 117 2S 0.01453 -0.03445 -0.19298 0.05533 0.00000 106 107 108 109 110 106 3S 0.73855 107 3PX 0.14125 0.25999 108 3PY 0.05415 0.08711 0.22672 109 3PZ 0.00000 0.00000 0.00000 0.45480 110 4XX -0.01045 -0.02601 0.00020 -0.00000 0.00320 111 4YY 0.00473 -0.00155 -0.01091 -0.00000 -0.00014 112 4ZZ -0.01362 0.00398 0.00322 -0.00000 -0.00026 113 4XY -0.01658 -0.00451 -0.01490 -0.00000 -0.00028 114 4XZ -0.00000 -0.00000 -0.00000 -0.02184 0.00000 115 4YZ -0.00000 0.00000 -0.00000 -0.00903 -0.00000 116 13 H 1S 0.02224 -0.16892 0.04312 0.00000 0.02222 117 2S -0.08239 -0.11911 0.01565 0.00000 0.01461 111 112 113 114 115 111 4YY 0.00105 112 4ZZ -0.00021 0.00061 113 4XY 0.00055 0.00010 0.00153 114 4XZ 0.00000 0.00000 0.00000 0.00106 115 4YZ 0.00000 0.00000 0.00000 0.00046 0.00040 116 13 H 1S -0.00275 -0.00429 -0.00686 -0.00000 -0.00000 117 2S -0.00181 -0.00085 -0.00216 -0.00000 -0.00000 116 117 116 13 H 1S 0.18140 117 2S 0.10551 0.07488 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05053 2 2S -0.01508 0.35296 3 2PX 0.00000 0.00000 0.45131 4 2PY 0.00000 0.00000 0.00000 0.30838 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35570 6 3S -0.02983 0.21178 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03851 -0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00000 0.01772 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11632 10 4XX -0.00133 -0.00155 0.00000 0.00000 0.00000 11 4YY -0.00123 -0.00355 0.00000 0.00000 0.00000 12 4ZZ -0.00081 -0.01207 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 -0.00046 -0.00187 -0.00054 -0.00000 17 2S -0.00047 0.01054 0.02977 0.00798 0.00000 18 2PX -0.00184 0.03042 0.04922 0.02243 0.00000 19 2PY -0.00064 0.01135 0.02585 0.00033 0.00000 20 2PZ -0.00000 0.00000 0.00000 0.00000 0.02002 21 3S 0.00110 -0.00061 0.03359 0.01378 0.00000 22 3PX 0.00044 0.00846 0.00793 0.01019 0.00000 23 3PY -0.00101 0.00772 0.01677 0.00268 0.00000 24 3PZ -0.00000 0.00000 0.00000 0.00000 0.03384 25 4XX -0.00011 0.00187 -0.00058 0.00154 0.00000 26 4YY 0.00001 -0.00042 -0.00039 -0.00022 0.00000 27 4ZZ 0.00000 -0.00030 -0.00062 -0.00022 0.00000 28 4XY -0.00012 0.00157 0.00243 0.00004 0.00000 29 4XZ -0.00000 0.00000 0.00000 0.00000 0.00142 30 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00052 31 3 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 -0.00011 -0.00013 -0.00000 33 2PX 0.00000 -0.00005 -0.00005 -0.00007 -0.00000 34 2PY 0.00000 -0.00031 -0.00028 -0.00024 0.00000 35 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00003 36 3S -0.00007 0.00004 -0.00022 -0.00358 -0.00000 37 3PX -0.00011 0.00080 0.00003 0.00068 0.00000 38 3PY 0.00004 -0.00188 -0.00024 -0.00427 -0.00000 39 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00094 40 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00000 0.00001 0.00002 0.00002 -0.00000 42 4ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 43 4XY -0.00000 0.00002 0.00004 0.00005 0.00000 44 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 45 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00002 46 4 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 48 2PX -0.00000 -0.00000 -0.00001 0.00000 -0.00000 49 2PY 0.00000 -0.00002 -0.00000 -0.00008 0.00000 50 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00003 51 3S 0.00005 -0.00085 0.00000 -0.00110 -0.00000 52 3PX 0.00000 -0.00000 -0.00020 0.00000 -0.00000 53 3PY 0.00011 -0.00142 0.00000 -0.00057 0.00000 54 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00141 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 -0.00008 -0.00010 -0.00011 -0.00000 63 2PX 0.00000 -0.00006 -0.00005 -0.00006 -0.00000 64 2PY 0.00000 -0.00034 -0.00027 -0.00016 0.00000 65 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00002 66 3S -0.00004 -0.00056 -0.00001 -0.00201 -0.00000 67 3PX -0.00010 0.00061 0.00007 0.00088 0.00000 68 3PY 0.00009 -0.00294 -0.00013 -0.00192 0.00000 69 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00077 70 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 71 4YY -0.00000 0.00001 0.00002 0.00003 -0.00000 72 4ZZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 73 4XY -0.00000 0.00002 0.00004 0.00004 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 75 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00002 76 6 C 1S 0.00000 -0.00050 -0.00184 -0.00046 -0.00000 77 2S -0.00049 0.01126 0.02984 0.00693 0.00000 78 2PX -0.00190 0.03199 0.04924 0.02035 0.00000 79 2PY -0.00068 0.01218 0.02577 0.00023 0.00000 80 2PZ -0.00000 0.00000 0.00000 0.00000 0.02015 81 3S 0.00029 0.00989 0.02963 0.00491 0.00000 82 3PX -0.00002 0.01288 0.00699 0.00769 0.00000 83 3PY -0.00100 0.00749 0.01676 0.00185 0.00000 84 3PZ -0.00000 0.00000 0.00000 0.00000 0.03300 85 4XX -0.00011 0.00196 -0.00061 0.00150 0.00000 86 4YY 0.00001 -0.00045 -0.00035 -0.00022 0.00000 87 4ZZ 0.00000 -0.00033 -0.00060 -0.00019 0.00000 88 4XY -0.00013 0.00165 0.00251 0.00003 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00146 90 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00049 91 7 H 1S 0.00000 -0.00015 -0.00068 -0.00002 -0.00000 92 2S 0.00024 -0.00349 -0.01044 -0.00002 0.00000 93 8 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00000 0.00014 0.00022 0.00013 0.00000 95 9 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 96 2S 0.00000 -0.00001 -0.00000 0.00002 0.00000 97 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00000 0.00013 0.00022 0.00014 0.00000 99 11 H 1S 0.00000 -0.00016 -0.00068 -0.00002 -0.00000 100 2S 0.00024 -0.00320 -0.01045 -0.00012 -0.00000 101 12 O 1S 0.00000 -0.00002 0.00000 -0.00043 -0.00000 102 2S -0.00001 0.00017 -0.00000 0.00936 0.00000 103 2PX -0.00000 0.00000 -0.00004 0.00000 -0.00000 104 2PY -0.00016 0.01275 0.00000 0.05249 0.00000 105 2PZ -0.00000 0.00000 0.00000 0.00000 0.00191 106 3S 0.00004 -0.00693 -0.00000 0.01872 0.00000 107 3PX -0.00000 0.00000 0.00008 0.00000 -0.00000 108 3PY -0.00380 0.03464 0.00000 0.07285 0.00000 109 3PZ -0.00000 0.00000 -0.00000 0.00000 0.00410 110 4XX 0.00000 -0.00015 -0.00000 -0.00021 -0.00000 111 4YY -0.00016 0.00307 0.00000 0.00323 -0.00000 112 4ZZ 0.00000 -0.00019 0.00000 -0.00040 0.00000 113 4XY -0.00000 0.00000 0.00111 0.00000 -0.00000 114 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00109 116 13 H 1S 0.00000 -0.00010 -0.00010 -0.00056 -0.00000 117 2S 0.00002 -0.00011 -0.00136 -0.00347 -0.00000 6 7 8 9 10 6 3S 0.22020 7 3PX 0.00000 0.02125 8 3PY 0.00000 -0.00000 0.02352 9 3PZ 0.00000 0.00000 0.00000 0.11838 10 4XX -0.00182 0.00000 0.00000 0.00000 0.00139 11 4YY -0.00128 0.00000 0.00000 0.00000 -0.00043 12 4ZZ -0.00716 0.00000 0.00000 0.00000 0.00013 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 0.00024 -0.00002 0.00005 0.00000 -0.00012 17 2S 0.00751 0.00483 0.00385 0.00000 0.00156 18 2PX 0.02850 0.00291 0.00654 0.00000 -0.00091 19 2PY 0.00454 0.00425 0.00393 0.00000 0.00191 20 2PZ 0.00000 0.00000 0.00000 0.02584 0.00000 21 3S -0.01492 -0.00268 -0.00084 -0.00000 0.00287 22 3PX 0.00865 -0.00022 0.00104 -0.00000 0.00011 23 3PY 0.00126 0.00527 0.00396 0.00000 0.00054 24 3PZ 0.00000 0.00000 0.00000 0.04547 -0.00000 25 4XX 0.00130 -0.00021 -0.00007 -0.00000 0.00014 26 4YY -0.00050 0.00006 0.00002 -0.00000 -0.00011 27 4ZZ -0.00043 -0.00016 -0.00017 -0.00000 -0.00003 28 4XY 0.00075 0.00014 -0.00011 0.00000 -0.00013 29 4XZ 0.00000 0.00000 0.00000 0.00083 -0.00000 30 4YZ -0.00000 -0.00000 -0.00000 0.00034 -0.00000 31 3 C 1S -0.00003 0.00002 -0.00016 -0.00000 0.00000 32 2S -0.00045 -0.00059 0.00117 0.00000 -0.00000 33 2PX -0.00158 -0.00055 -0.00035 -0.00000 0.00000 34 2PY -0.00146 -0.00062 0.00349 0.00000 -0.00002 35 2PZ -0.00000 -0.00000 0.00000 -0.00068 -0.00000 36 3S 0.00198 0.00043 0.00265 0.00000 -0.00016 37 3PX -0.00041 0.00016 0.00014 0.00000 0.00000 38 3PY -0.00328 0.00184 0.00279 0.00000 -0.00026 39 3PZ -0.00000 0.00000 0.00000 -0.00372 -0.00000 40 4XX 0.00001 0.00006 -0.00017 -0.00000 0.00000 41 4YY 0.00007 0.00000 0.00018 -0.00000 0.00000 42 4ZZ 0.00000 -0.00000 -0.00004 -0.00000 0.00000 43 4XY 0.00017 0.00004 0.00009 0.00000 -0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00000 45 4YZ 0.00000 -0.00000 -0.00000 0.00018 0.00000 46 4 C 1S 0.00004 0.00000 0.00010 0.00000 -0.00000 47 2S -0.00073 -0.00000 -0.00127 -0.00000 0.00000 48 2PX 0.00000 -0.00048 -0.00000 -0.00000 -0.00000 49 2PY -0.00143 -0.00000 -0.00090 0.00000 0.00000 50 2PZ -0.00000 -0.00000 0.00000 -0.00112 0.00000 51 3S -0.00554 0.00000 -0.00487 -0.00000 0.00002 52 3PX 0.00000 -0.00089 -0.00000 -0.00000 0.00000 53 3PY -0.00506 -0.00000 -0.00109 0.00000 0.00001 54 3PZ -0.00000 -0.00000 0.00000 -0.00611 0.00000 55 4XX 0.00001 -0.00000 -0.00003 -0.00000 0.00000 56 4YY 0.00000 0.00000 0.00016 0.00000 -0.00000 57 4ZZ 0.00002 -0.00000 0.00002 0.00000 0.00000 58 4XY -0.00000 -0.00004 -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 -0.00001 0.00004 -0.00014 -0.00000 0.00000 62 2S -0.00074 -0.00085 0.00084 0.00000 -0.00000 63 2PX -0.00159 -0.00054 -0.00048 -0.00000 -0.00000 64 2PY -0.00211 -0.00119 0.00307 0.00000 -0.00002 65 2PZ -0.00000 -0.00000 0.00000 -0.00058 -0.00000 66 3S -0.00004 -0.00116 0.00197 0.00000 -0.00016 67 3PX -0.00076 0.00014 0.00026 -0.00000 0.00001 68 3PY -0.00533 0.00015 0.00231 0.00000 -0.00025 69 3PZ -0.00000 -0.00000 0.00000 -0.00311 0.00000 70 4XX 0.00003 0.00007 -0.00015 -0.00000 0.00000 71 4YY 0.00007 0.00000 0.00019 -0.00000 0.00000 72 4ZZ 0.00001 0.00000 -0.00004 -0.00000 0.00000 73 4XY 0.00017 0.00005 0.00012 0.00000 -0.00000 74 4XZ 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 75 4YZ 0.00000 0.00000 -0.00000 0.00019 0.00000 76 6 C 1S -0.00004 -0.00027 -0.00010 -0.00000 -0.00012 77 2S 0.01071 0.00705 0.00542 0.00000 0.00164 78 2PX 0.02934 0.00289 0.00854 0.00000 -0.00102 79 2PY 0.00717 0.00579 0.00292 0.00000 0.00201 80 2PZ 0.00000 0.00000 0.00000 0.02627 0.00000 81 3S 0.00198 0.00329 0.00151 0.00000 0.00245 82 3PX 0.01303 -0.00040 0.00207 0.00000 -0.00017 83 3PY 0.00361 0.00437 0.00249 0.00000 0.00050 84 3PZ 0.00000 0.00000 0.00000 0.04469 0.00000 85 4XX 0.00158 0.00009 -0.00010 0.00000 0.00014 86 4YY -0.00064 -0.00044 -0.00003 0.00000 -0.00011 87 4ZZ -0.00057 -0.00022 -0.00021 -0.00000 -0.00003 88 4XY 0.00076 0.00009 -0.00014 0.00000 -0.00013 89 4XZ -0.00000 -0.00000 0.00000 0.00085 -0.00000 90 4YZ -0.00000 -0.00000 -0.00000 0.00032 -0.00000 91 7 H 1S -0.00309 -0.00095 -0.00035 -0.00000 0.00011 92 2S -0.01198 -0.00408 -0.00082 -0.00000 0.00077 93 8 H 1S 0.00008 0.00015 -0.00001 -0.00000 0.00000 94 2S 0.00123 0.00154 0.00004 -0.00000 0.00000 95 9 H 1S 0.00001 -0.00000 0.00001 0.00000 -0.00000 96 2S 0.00015 -0.00000 0.00038 0.00000 -0.00000 97 10 H 1S 0.00008 0.00014 -0.00002 -0.00000 0.00000 98 2S 0.00114 0.00138 -0.00019 -0.00000 0.00000 99 11 H 1S -0.00370 -0.00225 -0.00033 -0.00000 0.00010 100 2S -0.01317 -0.00802 -0.00070 -0.00000 0.00075 101 12 O 1S 0.00036 -0.00000 0.00094 0.00000 0.00000 102 2S -0.00530 0.00000 -0.01635 -0.00000 -0.00013 103 2PX 0.00000 0.00337 -0.00000 0.00000 -0.00000 104 2PY 0.01379 -0.00000 0.00254 0.00000 -0.00041 105 2PZ 0.00000 0.00000 0.00000 0.00587 -0.00000 106 3S -0.02187 0.00000 -0.02890 -0.00000 -0.00146 107 3PX 0.00000 0.00910 -0.00000 0.00000 -0.00000 108 3PY 0.03132 -0.00000 0.00142 0.00000 -0.00315 109 3PZ 0.00000 0.00000 0.00000 0.01223 -0.00000 110 4XX -0.00066 -0.00000 -0.00088 -0.00000 0.00002 111 4YY 0.00285 -0.00000 -0.00020 -0.00000 -0.00005 112 4ZZ -0.00033 0.00000 0.00077 -0.00000 0.00000 113 4XY 0.00000 0.00053 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 115 4YZ 0.00000 0.00000 -0.00000 0.00081 -0.00000 116 13 H 1S -0.00171 -0.00017 -0.00456 -0.00000 0.00001 117 2S -0.00145 -0.00018 -0.00407 -0.00000 0.00023 11 12 13 14 15 11 4YY 0.00250 12 4ZZ -0.00001 0.00101 13 4XY 0.00000 -0.00000 0.00174 14 4XZ -0.00000 0.00000 0.00000 0.00077 15 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00154 16 2 C 1S 0.00001 0.00000 -0.00014 -0.00000 0.00000 17 2S -0.00042 -0.00032 0.00175 0.00000 -0.00000 18 2PX -0.00058 -0.00058 0.00253 0.00000 -0.00000 19 2PY -0.00038 -0.00013 0.00002 0.00000 -0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00148 0.00084 21 3S -0.00189 -0.00017 0.00112 0.00000 -0.00000 22 3PX -0.00130 -0.00008 0.00018 0.00000 -0.00000 23 3PY -0.00033 -0.00022 0.00001 0.00000 -0.00000 24 3PZ -0.00000 -0.00000 0.00000 0.00112 0.00066 25 4XX -0.00021 -0.00003 -0.00008 -0.00000 -0.00000 26 4YY 0.00003 0.00000 -0.00000 -0.00000 0.00000 27 4ZZ 0.00001 0.00001 -0.00003 -0.00000 0.00000 28 4XY 0.00001 -0.00003 0.00003 -0.00000 -0.00000 29 4XZ 0.00000 0.00000 -0.00000 -0.00001 0.00005 30 4YZ 0.00000 0.00000 -0.00000 -0.00005 0.00000 31 3 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 32 2S 0.00002 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00001 -0.00000 0.00000 -0.00000 0.00000 34 2PY 0.00011 -0.00000 0.00005 -0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.00000 0.00001 0.00000 36 3S 0.00035 -0.00002 -0.00002 -0.00000 0.00000 37 3PX -0.00005 -0.00002 0.00001 -0.00000 -0.00000 38 3PY 0.00066 -0.00003 -0.00002 -0.00000 0.00000 39 3PZ 0.00000 -0.00000 -0.00000 0.00014 0.00004 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 0.00002 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00004 -0.00000 -0.00000 53 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00005 55 4XX -0.00000 0.00000 -0.00000 0.00000 -0.00000 56 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 57 4ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 59 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 61 5 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 62 2S 0.00002 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00001 -0.00000 0.00000 0.00000 0.00000 64 2PY 0.00011 -0.00000 0.00006 -0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.00000 0.00001 0.00000 66 3S 0.00034 -0.00001 0.00008 0.00000 0.00000 67 3PX -0.00007 -0.00002 0.00002 -0.00000 -0.00000 68 3PY 0.00064 -0.00001 0.00009 0.00000 0.00000 69 3PZ 0.00000 -0.00000 -0.00000 0.00015 0.00004 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 0.00001 0.00000 -0.00013 -0.00000 0.00000 77 2S -0.00047 -0.00032 0.00168 0.00000 -0.00000 78 2PX -0.00066 -0.00057 0.00249 0.00000 -0.00000 79 2PY -0.00039 -0.00014 -0.00002 0.00000 -0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00148 0.00084 81 3S -0.00154 -0.00043 0.00086 -0.00000 -0.00000 82 3PX -0.00106 -0.00022 0.00013 -0.00000 -0.00000 83 3PY -0.00032 -0.00022 -0.00013 0.00000 -0.00000 84 3PZ 0.00000 -0.00000 0.00000 0.00111 0.00067 85 4XX -0.00021 -0.00003 -0.00012 -0.00000 -0.00000 86 4YY 0.00003 0.00000 0.00000 -0.00000 0.00000 87 4ZZ 0.00001 0.00002 -0.00003 -0.00000 0.00000 88 4XY 0.00000 -0.00003 0.00004 -0.00000 -0.00000 89 4XZ 0.00000 0.00000 -0.00000 -0.00000 0.00006 90 4YZ 0.00000 0.00000 -0.00000 -0.00005 0.00000 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 -0.00000 92 2S -0.00031 0.00010 -0.00006 0.00000 -0.00000 93 8 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 94 2S -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 95 9 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 96 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 97 10 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 98 2S -0.00002 -0.00000 0.00000 0.00000 -0.00000 99 11 H 1S -0.00001 0.00000 -0.00000 -0.00000 -0.00000 100 2S -0.00032 0.00011 -0.00005 -0.00000 -0.00000 101 12 O 1S -0.00008 0.00000 -0.00000 -0.00000 -0.00000 102 2S 0.00252 -0.00006 0.00000 0.00000 0.00000 103 2PX -0.00000 0.00000 0.00124 0.00000 0.00000 104 2PY 0.00483 -0.00025 -0.00000 -0.00000 -0.00000 105 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00183 106 3S 0.00633 -0.00051 0.00000 0.00000 0.00000 107 3PX -0.00000 0.00000 0.00235 0.00000 0.00000 108 3PY 0.00649 -0.00176 -0.00000 -0.00000 -0.00000 109 3PZ -0.00000 -0.00000 0.00000 -0.00000 0.00419 110 4XX -0.00006 0.00000 0.00000 -0.00000 -0.00000 111 4YY 0.00028 -0.00007 -0.00000 -0.00000 -0.00000 112 4ZZ -0.00006 0.00001 0.00000 0.00000 -0.00000 113 4XY 0.00000 -0.00000 -0.00002 -0.00000 0.00000 114 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 115 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00005 116 13 H 1S -0.00004 0.00000 0.00006 0.00000 -0.00000 117 2S -0.00058 0.00008 0.00027 0.00000 -0.00000 16 17 18 19 20 16 2 C 1S 2.05182 17 2S -0.01365 0.32677 18 2PX 0.00000 0.00000 0.40746 19 2PY 0.00000 0.00000 -0.00000 0.41176 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.34905 21 3S -0.03255 0.22542 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07266 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07603 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14273 25 4XX -0.00156 0.00108 0.00000 0.00000 0.00000 26 4YY -0.00142 -0.00099 0.00000 0.00000 0.00000 27 4ZZ -0.00087 -0.01152 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 -0.00044 -0.00000 -0.00237 -0.00000 32 2S -0.00044 0.00982 -0.00000 0.03825 0.00000 33 2PX 0.00000 0.00000 0.00140 0.00000 0.00000 34 2PY -0.00241 0.03966 -0.00000 0.09449 0.00000 35 2PZ -0.00000 0.00000 0.00000 0.00000 0.01962 36 3S 0.00026 0.00688 0.00000 0.03425 0.00000 37 3PX -0.00000 -0.00000 0.00511 0.00000 0.00000 38 3PY -0.00138 0.02103 -0.00000 0.01892 0.00000 39 3PZ -0.00000 0.00000 0.00000 0.00000 0.03066 40 4XX 0.00000 -0.00054 0.00000 -0.00135 -0.00000 41 4YY -0.00023 0.00336 0.00000 0.00250 -0.00000 42 4ZZ 0.00000 -0.00030 -0.00000 -0.00074 0.00000 43 4XY -0.00000 0.00000 0.00181 -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 0.00195 46 4 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00007 -0.00005 -0.00025 -0.00000 48 2PX 0.00000 -0.00010 -0.00005 -0.00025 -0.00000 49 2PY 0.00000 -0.00020 -0.00006 -0.00050 0.00000 50 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00005 51 3S -0.00003 -0.00037 -0.00147 -0.00185 -0.00000 52 3PX 0.00006 -0.00113 -0.00036 -0.00284 -0.00000 53 3PY -0.00008 -0.00017 -0.00063 0.00022 0.00000 54 3PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00124 55 4XX 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 56 4YY -0.00000 0.00002 0.00001 0.00010 0.00000 57 4ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 58 4XY -0.00000 0.00001 0.00000 0.00006 -0.00000 59 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00000 63 2PX 0.00000 -0.00002 -0.00002 -0.00004 -0.00000 64 2PY 0.00000 -0.00000 -0.00003 0.00001 0.00000 65 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00003 66 3S 0.00004 -0.00061 -0.00086 -0.00037 -0.00000 67 3PX 0.00006 -0.00075 0.00012 -0.00070 -0.00000 68 3PY 0.00002 -0.00018 -0.00054 0.00016 -0.00000 69 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00135 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 -0.00008 -0.00031 -0.00000 -0.00000 78 2PX 0.00000 -0.00032 -0.00093 -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 0.00003 -0.00140 -0.00525 -0.00000 -0.00000 82 3PX 0.00005 -0.00204 -0.00530 0.00000 0.00000 83 3PY -0.00000 0.00000 0.00000 -0.00052 -0.00000 84 3PZ -0.00000 0.00000 0.00000 -0.00000 -0.00025 85 4XX -0.00000 0.00002 0.00015 0.00000 0.00000 86 4YY 0.00000 -0.00000 -0.00001 0.00000 0.00000 87 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 88 4XY -0.00000 0.00000 0.00000 -0.00000 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 91 7 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00000 0.00012 0.00039 0.00003 0.00000 93 8 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00000 0.00012 0.00002 0.00040 0.00000 97 10 H 1S 0.00000 -0.00018 -0.00010 -0.00053 -0.00000 98 2S 0.00021 -0.00306 -0.00179 -0.00735 -0.00000 99 11 H 1S -0.00199 0.03165 0.07360 0.02442 0.00000 100 2S -0.00131 0.01310 0.04862 0.01574 0.00000 101 12 O 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 102 2S 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 103 2PX 0.00000 -0.00001 -0.00001 -0.00005 -0.00000 104 2PY 0.00000 -0.00003 -0.00005 -0.00010 0.00000 105 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00001 106 3S -0.00000 0.00015 0.00020 -0.00109 -0.00000 107 3PX 0.00002 -0.00065 -0.00015 -0.00136 -0.00000 108 3PY 0.00004 -0.00116 -0.00149 -0.00334 0.00000 109 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00089 110 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 4YY 0.00000 -0.00000 0.00000 0.00001 -0.00000 112 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 113 4XY -0.00000 0.00000 0.00001 0.00002 0.00000 114 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 115 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 116 13 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 117 2S 0.00001 -0.00024 -0.00009 -0.00003 -0.00000 21 22 23 24 25 21 3S 0.31011 22 3PX 0.00000 0.05009 23 3PY 0.00000 0.00000 0.06164 24 3PZ 0.00000 0.00000 0.00000 0.18171 25 4XX 0.00218 0.00000 0.00000 0.00000 0.00115 26 4YY -0.00208 0.00000 0.00000 0.00000 -0.00015 27 4ZZ -0.00791 0.00000 0.00000 0.00000 -0.00001 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 0.00047 0.00000 -0.00130 -0.00000 0.00000 32 2S 0.00494 0.00000 0.01977 0.00000 -0.00049 33 2PX -0.00000 0.00733 0.00000 0.00000 0.00000 34 2PY 0.02735 -0.00000 0.01864 0.00000 -0.00123 35 2PZ 0.00000 -0.00000 0.00000 0.03110 -0.00000 36 3S -0.02268 0.00000 0.00964 0.00000 -0.00174 37 3PX -0.00000 0.00832 0.00000 0.00000 -0.00000 38 3PY 0.00281 -0.00000 0.00219 0.00000 -0.00164 39 3PZ 0.00000 0.00000 0.00000 0.05069 -0.00000 40 4XX -0.00169 0.00000 -0.00166 -0.00000 0.00002 41 4YY 0.00341 -0.00000 0.00093 -0.00000 -0.00002 42 4ZZ -0.00041 -0.00000 -0.00057 -0.00000 0.00000 43 4XY 0.00000 0.00044 -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 0.00151 0.00000 46 4 C 1S -0.00003 -0.00008 0.00006 0.00000 -0.00000 47 2S -0.00041 0.00063 -0.00198 -0.00000 0.00000 48 2PX 0.00030 0.00030 -0.00093 -0.00000 0.00000 49 2PY -0.00322 0.00149 -0.00460 0.00000 0.00000 50 2PZ -0.00000 0.00000 0.00000 -0.00140 -0.00000 51 3S 0.00176 -0.00029 -0.00422 -0.00000 0.00002 52 3PX -0.00118 0.00001 -0.00306 -0.00000 0.00008 53 3PY -0.00209 0.00094 -0.00208 0.00000 -0.00005 54 3PZ -0.00000 -0.00000 0.00000 -0.00660 -0.00000 55 4XX -0.00013 0.00003 -0.00022 0.00000 0.00000 56 4YY 0.00026 -0.00012 0.00052 0.00000 -0.00000 57 4ZZ -0.00000 -0.00002 0.00000 -0.00000 0.00000 58 4XY 0.00008 0.00002 0.00011 -0.00000 -0.00000 59 4XZ 0.00000 -0.00000 0.00000 0.00014 -0.00000 60 4YZ 0.00000 -0.00000 0.00000 0.00004 -0.00000 61 5 C 1S 0.00004 0.00006 0.00003 0.00000 -0.00000 62 2S -0.00063 -0.00075 -0.00047 -0.00000 0.00000 63 2PX -0.00123 -0.00045 -0.00064 -0.00000 0.00000 64 2PY -0.00015 -0.00050 0.00001 -0.00000 -0.00000 65 2PZ -0.00000 -0.00000 -0.00000 -0.00140 -0.00000 66 3S -0.00484 -0.00334 -0.00160 -0.00000 0.00002 67 3PX -0.00395 0.00001 -0.00099 -0.00000 0.00007 68 3PY -0.00036 -0.00070 0.00007 -0.00000 -0.00004 69 3PZ -0.00000 -0.00000 -0.00000 -0.00758 -0.00000 70 4XX 0.00000 0.00009 -0.00006 -0.00000 0.00000 71 4YY 0.00001 -0.00006 0.00004 -0.00000 0.00000 72 4ZZ 0.00001 0.00001 0.00001 -0.00000 -0.00000 73 4XY -0.00002 -0.00002 0.00002 -0.00000 0.00000 74 4XZ -0.00000 -0.00000 -0.00000 -0.00001 0.00000 75 4YZ 0.00000 -0.00000 0.00000 0.00001 0.00000 76 6 C 1S 0.00004 0.00008 0.00000 0.00000 -0.00000 77 2S -0.00150 -0.00253 -0.00000 -0.00000 0.00002 78 2PX -0.00564 -0.00604 -0.00000 -0.00000 0.00015 79 2PY 0.00000 -0.00000 -0.00041 -0.00000 -0.00000 80 2PZ -0.00000 -0.00000 -0.00000 -0.00024 -0.00000 81 3S -0.00603 -0.00926 -0.00000 -0.00000 0.00022 82 3PX -0.00713 -0.00611 -0.00000 -0.00000 0.00062 83 3PY 0.00000 0.00000 -0.00126 -0.00000 -0.00000 84 3PZ 0.00000 0.00000 -0.00000 -0.00115 -0.00000 85 4XX 0.00035 0.00063 0.00000 -0.00000 0.00000 86 4YY -0.00010 -0.00019 0.00000 0.00000 -0.00000 87 4ZZ 0.00003 0.00004 0.00000 0.00000 -0.00000 88 4XY 0.00000 0.00000 -0.00008 0.00000 -0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00020 -0.00000 90 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 91 7 H 1S 0.00009 0.00021 0.00003 0.00000 -0.00000 92 2S 0.00187 0.00269 0.00027 0.00000 -0.00002 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00013 0.00017 0.00012 0.00000 0.00000 95 9 H 1S 0.00008 -0.00003 0.00023 0.00000 -0.00000 96 2S 0.00118 -0.00032 0.00262 0.00000 -0.00001 97 10 H 1S -0.00325 -0.00008 -0.00186 -0.00000 0.00000 98 2S -0.00990 -0.00148 -0.00768 -0.00000 0.00015 99 11 H 1S 0.04049 0.02980 0.01084 0.00000 0.00338 100 2S 0.02076 0.02816 0.00951 0.00000 0.00341 101 12 O 1S -0.00002 0.00000 -0.00000 -0.00000 0.00000 102 2S 0.00007 -0.00028 0.00028 0.00000 -0.00000 103 2PX -0.00177 -0.00018 0.00176 0.00000 -0.00000 104 2PY -0.00293 -0.00190 0.00107 0.00000 -0.00000 105 2PZ -0.00000 -0.00000 0.00000 -0.00104 -0.00000 106 3S 0.00377 0.00005 -0.00256 -0.00000 -0.00003 107 3PX -0.00885 -0.00020 0.00588 0.00000 -0.00003 108 3PY -0.01587 -0.00709 0.00333 0.00000 -0.00018 109 3PZ -0.00000 -0.00000 0.00000 -0.00650 -0.00000 110 4XX -0.00027 -0.00004 0.00033 0.00000 0.00000 111 4YY -0.00025 -0.00014 0.00018 -0.00000 0.00000 112 4ZZ 0.00005 0.00002 -0.00009 -0.00000 0.00000 113 4XY -0.00008 -0.00001 0.00018 0.00000 -0.00000 114 4XZ -0.00000 -0.00000 0.00000 -0.00004 -0.00000 115 4YZ -0.00000 -0.00000 -0.00000 0.00006 0.00000 116 13 H 1S -0.00071 -0.00002 0.00104 0.00000 0.00000 117 2S -0.00360 -0.00017 0.00263 0.00000 0.00002 26 27 28 29 30 26 4YY 0.00085 27 4ZZ 0.00007 0.00093 28 4XY 0.00000 0.00000 0.00155 29 4XZ 0.00000 0.00000 0.00000 0.00036 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00055 31 3 C 1S -0.00023 0.00000 0.00000 0.00000 -0.00000 32 2S 0.00325 -0.00030 0.00000 -0.00000 0.00000 33 2PX -0.00000 0.00000 0.00189 0.00000 0.00000 34 2PY 0.00186 -0.00068 0.00000 -0.00000 -0.00000 35 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00174 36 3S 0.00361 -0.00047 -0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00047 0.00000 0.00000 38 3PY 0.00090 -0.00053 0.00000 -0.00000 -0.00000 39 3PZ -0.00000 -0.00000 0.00000 -0.00000 0.00127 40 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00006 0.00000 0.00000 -0.00000 42 4ZZ -0.00006 0.00002 0.00000 0.00000 -0.00000 43 4XY -0.00000 -0.00000 -0.00031 -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 -0.00002 46 4 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 47 2S 0.00001 0.00000 0.00002 0.00000 0.00000 48 2PX 0.00002 -0.00000 0.00004 0.00000 0.00000 49 2PY 0.00003 -0.00000 0.00006 0.00000 -0.00000 50 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00002 51 3S 0.00004 -0.00000 0.00016 0.00000 0.00000 52 3PX 0.00003 0.00000 0.00005 -0.00000 0.00000 53 3PY 0.00014 -0.00002 0.00013 -0.00000 -0.00000 54 3PZ -0.00000 -0.00000 0.00000 -0.00006 0.00022 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 0.00001 -0.00000 -0.00000 0.00000 67 3PX -0.00004 0.00001 -0.00002 -0.00000 -0.00000 68 3PY 0.00002 0.00000 0.00002 -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 -0.00001 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 0.00002 0.00000 81 3S -0.00005 0.00003 -0.00000 -0.00000 -0.00000 82 3PX -0.00018 0.00002 -0.00000 -0.00000 -0.00000 83 3PY -0.00000 -0.00000 -0.00008 0.00000 0.00000 84 3PZ -0.00000 -0.00000 0.00000 0.00019 0.00000 85 4XX -0.00000 -0.00000 0.00000 0.00000 -0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 -0.00000 0.00000 88 4XY -0.00000 -0.00000 -0.00000 0.00000 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 91 7 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 92 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 95 9 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 96 2S -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 97 10 H 1S 0.00002 0.00000 0.00007 0.00000 0.00000 98 2S -0.00010 0.00008 0.00034 0.00000 0.00000 99 11 H 1S -0.00066 -0.00073 0.00345 0.00000 -0.00000 100 2S -0.00109 -0.00079 0.00077 -0.00000 -0.00000 101 12 O 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 106 3S 0.00005 0.00000 0.00001 0.00000 0.00000 107 3PX 0.00013 0.00001 0.00003 0.00000 0.00000 108 3PY 0.00040 0.00003 0.00013 0.00000 0.00000 109 3PZ 0.00000 -0.00000 0.00000 -0.00001 0.00002 110 4XX 0.00000 0.00000 -0.00000 -0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 -0.00000 -0.00000 112 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 113 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 115 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 116 13 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 117 2S -0.00002 0.00000 -0.00001 -0.00000 -0.00000 31 32 33 34 35 31 3 C 1S 2.05197 32 2S -0.01397 0.33105 33 2PX 0.00000 0.00000 0.41966 34 2PY 0.00000 0.00000 0.00000 0.41001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.32672 36 3S -0.03123 0.21641 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07263 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00000 0.07435 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12715 40 4XX -0.00156 0.00124 0.00000 0.00000 0.00000 41 4YY -0.00138 -0.00150 0.00000 0.00000 0.00000 42 4ZZ -0.00087 -0.01155 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 -0.00044 -0.00181 -0.00059 -0.00000 47 2S -0.00044 0.00962 0.02893 0.00989 0.00000 48 2PX -0.00178 0.02941 0.04735 0.02459 0.00000 49 2PY -0.00061 0.00956 0.02401 0.00047 0.00000 50 2PZ -0.00000 0.00000 0.00000 0.00000 0.01952 51 3S 0.00022 0.00707 0.02691 0.00578 0.00000 52 3PX -0.00113 0.01403 0.00660 0.01192 0.00000 53 3PY -0.00017 0.00604 0.00640 -0.00003 0.00000 54 3PZ -0.00000 0.00000 0.00000 0.00000 0.03111 55 4XX -0.00012 0.00167 -0.00086 0.00184 0.00000 56 4YY 0.00001 -0.00034 -0.00017 -0.00030 0.00000 57 4ZZ 0.00000 -0.00030 -0.00057 -0.00014 0.00000 58 4XY -0.00012 0.00154 0.00235 -0.00003 0.00000 59 4XZ -0.00000 0.00000 0.00000 0.00000 0.00134 60 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00041 61 5 C 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 62 2S 0.00000 -0.00007 -0.00030 0.00000 0.00000 63 2PX 0.00000 -0.00031 -0.00088 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 -0.00002 66 3S -0.00002 -0.00050 -0.00288 -0.00000 -0.00000 67 3PX -0.00001 -0.00146 -0.00269 -0.00000 -0.00000 68 3PY 0.00000 -0.00000 -0.00000 0.00007 -0.00000 69 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 70 4XX -0.00000 0.00003 0.00017 -0.00000 -0.00000 71 4YY 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 72 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 74 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00002 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 -0.00002 -0.00000 -0.00000 78 2PX 0.00000 -0.00001 -0.00002 -0.00003 0.00000 79 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 80 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00003 81 3S 0.00003 -0.00057 -0.00124 -0.00007 -0.00000 82 3PX 0.00006 -0.00082 -0.00051 -0.00058 0.00000 83 3PY 0.00003 -0.00048 -0.00062 0.00000 -0.00000 84 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00138 85 4XX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 86 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 87 4ZZ -0.00000 0.00000 0.00000 -0.00000 0.00000 88 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 90 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 91 7 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 93 8 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00000 0.00012 0.00041 0.00002 0.00000 95 9 H 1S 0.00000 -0.00017 -0.00022 -0.00043 -0.00000 96 2S 0.00021 -0.00300 -0.00299 -0.00667 -0.00000 97 10 H 1S -0.00200 0.03215 0.07410 0.02441 0.00000 98 2S -0.00141 0.01446 0.04744 0.01513 0.00000 99 11 H 1S 0.00000 -0.00016 -0.00012 -0.00051 -0.00000 100 2S 0.00019 -0.00275 -0.00206 -0.00774 -0.00000 101 12 O 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 102 2S -0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX -0.00000 0.00000 -0.00000 0.00000 0.00000 104 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 106 3S -0.00000 0.00000 0.00000 0.00001 0.00000 107 3PX -0.00000 0.00000 0.00000 0.00001 0.00000 108 3PY -0.00000 0.00001 0.00000 0.00004 0.00000 109 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 110 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 111 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 112 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 113 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 114 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 115 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 13 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 36 37 38 39 40 36 3S 0.25431 37 3PX 0.00000 0.04192 38 3PY 0.00000 -0.00000 0.05342 39 3PZ 0.00000 0.00000 0.00000 0.15366 40 4XX 0.00179 0.00000 0.00000 0.00000 0.00130 41 4YY -0.00129 0.00000 0.00000 0.00000 -0.00021 42 4ZZ -0.00756 0.00000 0.00000 0.00000 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 46 4 C 1S 0.00019 -0.00088 -0.00051 -0.00000 -0.00011 47 2S 0.00784 0.01662 0.00404 0.00000 0.00161 48 2PX 0.02203 0.00533 0.01260 0.00000 -0.00072 49 2PY 0.01189 0.00790 -0.00051 0.00000 0.00212 50 2PZ 0.00000 0.00000 0.00000 0.03126 0.00000 51 3S -0.00416 0.01603 0.00106 0.00000 0.00126 52 3PX 0.01053 -0.00072 0.00733 0.00000 -0.00010 53 3PY 0.00761 0.00294 0.00129 0.00000 0.00048 54 3PZ 0.00000 0.00000 0.00000 0.05223 0.00000 55 4XX 0.00241 -0.00035 0.00079 0.00000 0.00015 56 4YY -0.00131 -0.00032 -0.00048 0.00000 -0.00018 57 4ZZ -0.00050 -0.00050 -0.00008 -0.00000 -0.00003 58 4XY 0.00059 0.00012 -0.00007 0.00000 -0.00011 59 4XZ -0.00000 -0.00000 0.00000 0.00099 -0.00000 60 4YZ -0.00000 -0.00000 -0.00000 0.00027 -0.00000 61 5 C 1S -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 62 2S -0.00046 -0.00148 0.00000 0.00000 0.00003 63 2PX -0.00292 -0.00277 0.00000 0.00000 0.00017 64 2PY 0.00000 0.00000 0.00012 -0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.00000 -0.00069 0.00000 66 3S 0.00104 -0.00373 0.00000 0.00000 0.00035 67 3PX -0.00389 -0.00236 0.00000 0.00000 0.00064 68 3PY 0.00000 -0.00000 0.00011 -0.00000 0.00000 69 3PZ -0.00000 -0.00000 -0.00000 -0.00355 0.00000 70 4XX 0.00036 0.00065 -0.00000 -0.00000 0.00000 71 4YY -0.00011 -0.00018 0.00000 -0.00000 -0.00000 72 4ZZ 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 73 4XY -0.00000 -0.00000 -0.00007 0.00000 0.00000 74 4XZ -0.00000 -0.00000 0.00000 0.00018 0.00000 75 4YZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 76 6 C 1S 0.00003 0.00006 0.00001 0.00000 0.00000 77 2S -0.00055 -0.00073 -0.00014 -0.00000 -0.00000 78 2PX -0.00075 0.00022 -0.00056 0.00000 0.00000 79 2PY -0.00041 -0.00073 0.00016 -0.00000 -0.00000 80 2PZ -0.00000 0.00000 -0.00000 -0.00137 -0.00000 81 3S -0.00342 -0.00417 0.00031 0.00000 0.00000 82 3PX -0.00368 -0.00003 -0.00114 0.00000 0.00010 83 3PY -0.00194 -0.00106 0.00000 -0.00000 -0.00005 84 3PZ -0.00000 0.00000 -0.00000 -0.00747 -0.00000 85 4XX 0.00000 0.00007 -0.00007 -0.00000 0.00000 86 4YY 0.00001 -0.00003 0.00003 0.00000 0.00000 87 4ZZ 0.00001 0.00001 0.00000 -0.00000 -0.00000 88 4XY -0.00002 -0.00003 0.00002 -0.00000 0.00000 89 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 90 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 91 7 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 92 2S 0.00002 0.00005 -0.00003 -0.00000 0.00000 93 8 H 1S 0.00008 0.00015 0.00003 0.00000 -0.00000 94 2S 0.00114 0.00193 0.00031 0.00000 -0.00002 95 9 H 1S -0.00367 -0.00130 -0.00093 -0.00000 -0.00002 96 2S -0.01240 -0.00423 -0.00573 -0.00000 -0.00055 97 10 H 1S 0.03794 0.03421 0.01121 0.00000 0.00364 98 2S 0.01994 0.03156 0.00987 0.00000 0.00363 99 11 H 1S -0.00341 0.00007 -0.00235 -0.00000 0.00000 100 2S -0.01093 -0.00125 -0.00933 -0.00000 0.00018 101 12 O 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 103 2PX 0.00002 -0.00000 0.00005 0.00000 -0.00000 104 2PY 0.00004 -0.00000 0.00011 0.00000 -0.00000 105 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 106 3S -0.00002 0.00001 0.00001 0.00000 -0.00000 107 3PX 0.00026 -0.00000 0.00060 0.00000 -0.00000 108 3PY 0.00074 -0.00004 0.00164 0.00000 -0.00000 109 3PZ 0.00000 -0.00000 0.00000 -0.00002 -0.00000 110 4XX 0.00000 -0.00000 0.00001 0.00000 -0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 113 4XY 0.00000 -0.00000 0.00001 0.00000 -0.00000 114 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 115 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00001 0.00000 -0.00000 117 2S 0.00011 0.00000 0.00018 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00102 42 4ZZ 0.00007 0.00093 43 4XY -0.00000 -0.00000 0.00148 44 4XZ -0.00000 -0.00000 0.00000 0.00033 45 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00062 46 4 C 1S 0.00000 0.00000 -0.00013 -0.00000 0.00000 47 2S -0.00031 -0.00030 0.00153 0.00000 -0.00000 48 2PX -0.00040 -0.00048 0.00209 0.00000 -0.00000 49 2PY -0.00032 -0.00022 -0.00004 0.00000 -0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00134 0.00054 51 3S -0.00030 -0.00050 0.00075 -0.00000 -0.00000 52 3PX -0.00045 -0.00034 0.00015 -0.00000 -0.00000 53 3PY -0.00044 -0.00021 0.00005 0.00000 -0.00000 54 3PZ 0.00000 -0.00000 0.00000 0.00096 0.00044 55 4XX -0.00013 -0.00003 -0.00014 -0.00000 -0.00000 56 4YY 0.00003 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00002 -0.00003 0.00000 0.00000 58 4XY 0.00000 -0.00003 0.00004 -0.00000 0.00000 59 4XZ -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 60 4YZ 0.00000 0.00000 -0.00000 0.00003 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 -0.00001 -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 0.00002 -0.00000 66 3S -0.00011 -0.00000 0.00000 0.00000 -0.00000 67 3PX -0.00018 -0.00001 0.00000 0.00000 -0.00000 68 3PY -0.00000 0.00000 -0.00007 0.00000 -0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00018 -0.00000 70 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 71 4YY 0.00000 0.00000 0.00000 -0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 73 4XY -0.00000 0.00000 -0.00000 0.00000 -0.00000 74 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 77 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 78 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 0.00001 -0.00002 -0.00000 0.00000 82 3PX -0.00005 0.00001 -0.00002 -0.00000 -0.00000 83 3PY 0.00003 0.00001 0.00002 0.00000 0.00000 84 3PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00001 85 4XX 0.00000 -0.00000 0.00000 0.00000 -0.00000 86 4YY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 87 4ZZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 88 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 89 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 91 7 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 92 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 93 8 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 95 9 H 1S 0.00007 0.00000 0.00005 0.00000 0.00000 96 2S 0.00082 0.00008 0.00010 0.00000 0.00000 97 10 H 1S -0.00086 -0.00074 0.00344 0.00000 -0.00000 98 2S -0.00142 -0.00082 0.00073 0.00000 -0.00000 99 11 H 1S 0.00002 0.00000 0.00007 0.00000 0.00000 100 2S -0.00017 0.00008 0.00034 0.00000 -0.00000 101 12 O 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 102 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 103 2PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 104 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 105 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 106 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 108 3PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 109 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 110 4XX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 111 4YY -0.00000 0.00000 -0.00000 0.00000 -0.00000 112 4ZZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 114 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 115 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 116 13 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 117 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 46 47 48 49 50 46 4 C 1S 2.05174 47 2S -0.01377 0.32859 48 2PX 0.00000 0.00000 0.40748 49 2PY 0.00000 0.00000 0.00000 0.41706 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.33668 51 3S -0.03082 0.21241 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07501 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07038 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13343 55 4XX -0.00130 -0.00283 0.00000 0.00000 0.00000 56 4YY -0.00164 0.00251 0.00000 0.00000 0.00000 57 4ZZ -0.00088 -0.01139 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 -0.00044 -0.00177 -0.00061 -0.00000 62 2S -0.00044 0.00959 0.02934 0.00954 0.00000 63 2PX -0.00181 0.02894 0.04742 0.02403 0.00000 64 2PY -0.00059 0.00995 0.02473 0.00048 0.00000 65 2PZ -0.00000 0.00000 0.00000 0.00000 0.01947 66 3S 0.00025 0.00713 0.02123 0.01156 0.00000 67 3PX -0.00088 0.01663 0.00531 0.00791 0.00000 68 3PY -0.00054 0.00437 0.01278 -0.00070 0.00000 69 3PZ -0.00000 0.00000 0.00000 0.00000 0.03094 70 4XX -0.00011 0.00162 -0.00072 0.00213 0.00000 71 4YY 0.00000 -0.00032 -0.00040 -0.00032 0.00000 72 4ZZ 0.00000 -0.00030 -0.00048 -0.00021 0.00000 73 4XY -0.00013 0.00153 0.00210 -0.00004 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 0.00134 75 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00053 76 6 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00007 -0.00010 -0.00020 -0.00000 78 2PX 0.00000 -0.00005 -0.00005 -0.00007 -0.00000 79 2PY 0.00000 -0.00025 -0.00026 -0.00051 -0.00000 80 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 81 3S -0.00003 -0.00029 0.00042 -0.00305 -0.00000 82 3PX -0.00008 0.00054 0.00027 0.00132 0.00000 83 3PY 0.00005 -0.00177 -0.00080 -0.00439 0.00000 84 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00134 85 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY -0.00000 0.00001 0.00002 0.00003 -0.00000 87 4ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 88 4XY -0.00000 0.00002 0.00004 0.00006 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 90 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00002 91 7 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00000 0.00011 0.00021 0.00020 0.00000 93 8 H 1S 0.00000 -0.00017 -0.00065 -0.00001 -0.00000 94 2S 0.00020 -0.00284 -0.00979 -0.00003 -0.00000 95 9 H 1S -0.00200 0.03182 -0.00000 0.09828 0.00000 96 2S -0.00141 0.01411 -0.00000 0.06334 0.00000 97 10 H 1S 0.00000 -0.00017 -0.00065 -0.00000 -0.00000 98 2S 0.00020 -0.00285 -0.00984 -0.00002 0.00000 99 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00000 0.00012 0.00022 0.00021 0.00000 101 12 O 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 102 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 103 2PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 104 2PY 0.00000 0.00000 -0.00000 0.00000 -0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 106 3S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 107 3PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 108 3PY 0.00000 0.00000 -0.00000 0.00000 -0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 110 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 111 4YY -0.00000 0.00000 -0.00000 -0.00000 0.00000 112 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 113 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 115 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 116 13 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 117 2S -0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.23191 52 3PX 0.00000 0.04818 53 3PY 0.00000 0.00000 0.04053 54 3PZ 0.00000 0.00000 0.00000 0.16461 55 4XX -0.00287 0.00000 0.00000 0.00000 0.00124 56 4YY 0.00336 0.00000 0.00000 0.00000 -0.00032 57 4ZZ -0.00734 0.00000 0.00000 0.00000 0.00011 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 0.00023 -0.00110 -0.00016 -0.00000 -0.00012 62 2S 0.00706 0.01378 0.00601 0.00000 0.00168 63 2PX 0.02738 0.00662 0.00657 0.00000 -0.00086 64 2PY 0.00579 0.01207 -0.00004 0.00000 0.00183 65 2PZ 0.00000 0.00000 0.00000 0.03096 0.00000 66 3S -0.00625 0.00809 0.00773 0.00000 0.00243 67 3PX 0.01633 -0.00073 0.00297 -0.00000 -0.00035 68 3PY 0.00176 0.00793 0.00156 0.00000 0.00078 69 3PZ 0.00000 0.00000 0.00000 0.05152 0.00000 70 4XX 0.00125 -0.00009 0.00047 -0.00000 0.00015 71 4YY -0.00032 -0.00047 -0.00044 -0.00000 -0.00013 72 4ZZ -0.00048 -0.00033 -0.00021 -0.00000 -0.00003 73 4XY 0.00077 0.00015 0.00003 0.00000 -0.00014 74 4XZ 0.00000 0.00000 0.00000 0.00096 -0.00000 75 4YZ -0.00000 -0.00000 -0.00000 0.00043 -0.00000 76 6 C 1S -0.00003 0.00006 -0.00008 -0.00000 0.00000 77 2S -0.00039 -0.00110 -0.00026 -0.00000 -0.00001 78 2PX -0.00160 -0.00034 -0.00099 -0.00000 -0.00000 79 2PY -0.00184 -0.00290 0.00024 0.00000 -0.00002 80 2PZ -0.00000 -0.00000 0.00000 -0.00122 -0.00000 81 3S 0.00233 -0.00060 -0.00294 -0.00000 -0.00014 82 3PX -0.00070 0.00001 0.00041 0.00000 0.00002 83 3PY -0.00323 -0.00226 -0.00209 0.00000 -0.00021 84 3PZ -0.00000 -0.00000 0.00000 -0.00640 -0.00000 85 4XX 0.00002 0.00008 -0.00003 0.00000 0.00000 86 4YY 0.00004 0.00001 0.00014 -0.00000 0.00000 87 4ZZ -0.00000 0.00000 -0.00002 -0.00000 0.00000 88 4XY 0.00017 0.00005 0.00014 0.00000 -0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00006 -0.00000 90 4YZ 0.00000 -0.00000 -0.00000 0.00022 0.00000 91 7 H 1S 0.00009 0.00015 0.00006 0.00000 0.00000 92 2S 0.00119 0.00163 0.00077 0.00000 0.00000 93 8 H 1S -0.00337 -0.00241 -0.00008 -0.00000 0.00010 94 2S -0.01106 -0.01041 -0.00018 -0.00000 0.00068 95 9 H 1S 0.03937 -0.00000 0.04412 0.00000 -0.00126 96 2S 0.02329 0.00000 0.04036 0.00000 -0.00341 97 10 H 1S -0.00326 -0.00242 -0.00007 -0.00000 0.00010 98 2S -0.01062 -0.01065 -0.00014 -0.00000 0.00069 99 11 H 1S 0.00008 0.00015 0.00004 0.00000 0.00000 100 2S 0.00119 0.00171 0.00062 0.00000 0.00000 101 12 O 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 102 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 103 2PX -0.00000 0.00000 -0.00000 0.00000 0.00000 104 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 105 2PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 106 3S -0.00001 0.00000 -0.00001 -0.00000 -0.00000 107 3PX -0.00000 0.00001 -0.00000 0.00000 -0.00000 108 3PY 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 109 3PZ 0.00000 0.00000 -0.00000 0.00005 -0.00000 110 4XX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 111 4YY -0.00000 -0.00000 -0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 115 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 116 13 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 117 2S -0.00000 0.00000 -0.00001 -0.00000 0.00000 56 57 58 59 60 56 4YY 0.00179 57 4ZZ -0.00005 0.00091 58 4XY -0.00000 -0.00000 0.00099 59 4XZ -0.00000 0.00000 0.00000 0.00064 60 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00021 61 5 C 1S 0.00001 0.00000 -0.00012 -0.00000 0.00000 62 2S -0.00034 -0.00030 0.00153 0.00000 -0.00000 63 2PX -0.00017 -0.00057 0.00235 0.00000 -0.00000 64 2PY -0.00030 -0.00014 -0.00003 0.00000 -0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00134 0.00041 66 3S -0.00130 -0.00050 0.00058 0.00000 -0.00000 67 3PX -0.00033 -0.00050 0.00012 0.00000 -0.00000 68 3PY -0.00048 -0.00008 -0.00007 0.00000 -0.00000 69 3PZ -0.00000 -0.00000 0.00000 0.00100 0.00027 70 4XX -0.00018 -0.00003 -0.00011 -0.00000 -0.00000 71 4YY 0.00003 0.00000 0.00000 -0.00000 0.00000 72 4ZZ 0.00000 0.00002 -0.00003 -0.00000 0.00000 73 4XY 0.00001 -0.00003 0.00004 -0.00000 -0.00000 74 4XZ 0.00000 0.00000 -0.00000 -0.00001 0.00003 75 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 76 6 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 77 2S 0.00002 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00001 0.00000 0.00000 -0.00000 0.00000 79 2PY 0.00010 -0.00000 0.00006 -0.00000 0.00000 80 2PZ 0.00000 0.00000 -0.00000 0.00001 0.00000 81 3S 0.00028 -0.00000 0.00009 0.00000 0.00000 82 3PX -0.00009 -0.00001 0.00002 0.00000 -0.00000 83 3PY 0.00050 -0.00000 0.00011 -0.00000 0.00000 84 3PZ 0.00000 -0.00000 -0.00000 0.00013 0.00004 85 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 86 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 87 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 88 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 89 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 90 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 91 7 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 92 2S -0.00002 -0.00000 0.00000 0.00000 -0.00000 93 8 H 1S -0.00001 0.00000 -0.00001 -0.00000 -0.00000 94 2S -0.00028 0.00008 -0.00005 -0.00000 -0.00000 95 9 H 1S 0.00745 -0.00074 -0.00000 -0.00000 0.00000 96 2S 0.00642 -0.00084 -0.00000 -0.00000 0.00000 97 10 H 1S -0.00001 0.00000 -0.00001 0.00000 -0.00000 98 2S -0.00029 0.00008 -0.00005 0.00000 -0.00000 99 11 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 100 2S -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 101 12 O 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 -0.00000 104 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 105 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 106 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 -0.00000 108 3PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 110 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00000 111 4YY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 112 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 113 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 114 4XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 115 4YZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 116 13 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 117 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 61 62 63 64 65 61 5 C 1S 2.05191 62 2S -0.01395 0.33097 63 2PX 0.00000 0.00000 0.42040 64 2PY 0.00000 0.00000 -0.00000 0.40877 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32694 66 3S -0.03114 0.21577 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07240 -0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.07364 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12736 70 4XX -0.00156 0.00125 0.00000 0.00000 0.00000 71 4YY -0.00138 -0.00148 0.00000 0.00000 0.00000 72 4ZZ -0.00087 -0.01157 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 -0.00045 -0.00000 -0.00244 -0.00000 77 2S -0.00045 0.00995 -0.00000 0.04004 0.00000 78 2PX 0.00000 -0.00000 0.00138 -0.00000 0.00000 79 2PY -0.00236 0.03795 -0.00000 0.09396 0.00000 80 2PZ -0.00000 0.00000 0.00000 0.00000 0.01976 81 3S 0.00032 0.00688 0.00000 0.02993 0.00000 82 3PX -0.00000 -0.00000 0.00714 0.00000 0.00000 83 3PY -0.00126 0.01903 -0.00000 0.01820 0.00000 84 3PZ -0.00000 0.00000 0.00000 0.00000 0.03081 85 4XX 0.00000 -0.00049 -0.00000 -0.00121 -0.00000 86 4YY -0.00022 0.00324 0.00000 0.00179 -0.00000 87 4ZZ 0.00000 -0.00030 -0.00000 -0.00070 0.00000 88 4XY 0.00000 -0.00000 0.00190 -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 0.00177 91 7 H 1S 0.00000 -0.00016 -0.00012 -0.00051 -0.00000 92 2S 0.00018 -0.00255 -0.00197 -0.00730 -0.00000 93 8 H 1S -0.00201 0.03235 0.07421 0.02420 0.00000 94 2S -0.00145 0.01483 0.04719 0.01476 0.00000 95 9 H 1S 0.00000 -0.00017 -0.00022 -0.00043 -0.00000 96 2S 0.00021 -0.00300 -0.00298 -0.00669 -0.00000 97 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00000 0.00012 0.00041 0.00002 0.00000 99 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 101 12 O 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 102 2S -0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX -0.00000 0.00000 -0.00000 0.00000 0.00000 104 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 106 3S -0.00000 0.00000 0.00000 0.00001 0.00000 107 3PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 108 3PY -0.00000 0.00001 0.00000 0.00003 0.00000 109 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 110 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 112 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 113 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 114 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 115 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 13 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 117 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 66 67 68 69 70 66 3S 0.24009 67 3PX 0.00000 0.04174 68 3PY 0.00000 -0.00000 0.04648 69 3PZ 0.00000 0.00000 0.00000 0.15392 70 4XX 0.00189 0.00000 0.00000 0.00000 0.00130 71 4YY -0.00133 0.00000 0.00000 0.00000 -0.00021 72 4ZZ -0.00756 0.00000 0.00000 0.00000 -0.00001 73 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 75 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 76 6 C 1S 0.00020 0.00000 -0.00145 -0.00000 0.00000 77 2S 0.00758 0.00000 0.02167 0.00000 -0.00054 78 2PX -0.00000 0.00522 -0.00000 0.00000 -0.00000 79 2PY 0.03402 -0.00000 0.01893 0.00000 -0.00135 80 2PZ 0.00000 0.00000 0.00000 0.03129 -0.00000 81 3S -0.00702 0.00000 0.01341 0.00000 -0.00177 82 3PX -0.00000 0.00820 0.00000 0.00000 -0.00000 83 3PY 0.01461 -0.00000 0.00301 0.00000 -0.00166 84 3PZ 0.00000 0.00000 0.00000 0.05098 -0.00000 85 4XX -0.00169 0.00000 -0.00154 -0.00000 0.00002 86 4YY 0.00334 -0.00000 0.00065 -0.00000 -0.00001 87 4ZZ -0.00049 -0.00000 -0.00055 -0.00000 0.00000 88 4XY 0.00000 0.00047 -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 0.00128 0.00000 91 7 H 1S -0.00393 0.00006 -0.00307 -0.00000 0.00000 92 2S -0.01230 -0.00122 -0.01008 -0.00000 0.00017 93 8 H 1S 0.03976 0.03399 0.01083 0.00000 0.00362 94 2S 0.02459 0.03104 0.00894 0.00000 0.00358 95 9 H 1S -0.00362 -0.00130 -0.00101 -0.00000 -0.00002 96 2S -0.01197 -0.00425 -0.00617 -0.00000 -0.00055 97 10 H 1S 0.00008 0.00015 0.00003 0.00000 -0.00000 98 2S 0.00114 0.00191 0.00030 0.00000 -0.00002 99 11 H 1S 0.00001 -0.00000 0.00000 0.00000 0.00000 100 2S 0.00016 0.00007 0.00007 0.00000 0.00000 101 12 O 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 102 2S 0.00001 0.00000 0.00004 0.00000 -0.00000 103 2PX 0.00000 -0.00000 0.00001 0.00000 -0.00000 104 2PY 0.00002 -0.00001 0.00004 0.00000 -0.00000 105 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 106 3S 0.00023 0.00002 0.00068 0.00000 -0.00000 107 3PX 0.00003 -0.00000 0.00014 0.00000 -0.00000 108 3PY 0.00030 -0.00007 0.00059 0.00000 -0.00000 109 3PZ 0.00000 -0.00000 0.00000 -0.00002 -0.00000 110 4XX -0.00000 0.00000 -0.00001 -0.00000 0.00000 111 4YY 0.00000 -0.00000 -0.00000 0.00000 0.00000 112 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 113 4XY -0.00000 0.00000 -0.00000 -0.00000 0.00000 114 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 115 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 116 13 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 117 2S -0.00002 0.00001 -0.00007 -0.00000 0.00000 71 72 73 74 75 71 4YY 0.00102 72 4ZZ 0.00007 0.00093 73 4XY 0.00000 0.00000 0.00148 74 4XZ 0.00000 0.00000 0.00000 0.00033 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00062 76 6 C 1S -0.00023 0.00000 0.00000 0.00000 -0.00000 77 2S 0.00338 -0.00030 -0.00000 -0.00000 0.00000 78 2PX -0.00000 0.00000 0.00182 0.00000 0.00000 79 2PY 0.00254 -0.00076 0.00000 -0.00000 -0.00000 80 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00196 81 3S 0.00340 -0.00043 -0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00044 0.00000 0.00000 83 3PY 0.00098 -0.00059 -0.00000 -0.00000 -0.00000 84 3PZ -0.00000 -0.00000 0.00000 -0.00000 0.00149 85 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 86 4YY -0.00000 -0.00006 0.00000 0.00000 -0.00000 87 4ZZ -0.00006 0.00002 0.00000 0.00000 -0.00000 88 4XY -0.00000 -0.00000 -0.00032 -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 -0.00001 91 7 H 1S 0.00002 0.00000 0.00007 0.00000 0.00000 92 2S -0.00017 0.00008 0.00033 0.00000 0.00000 93 8 H 1S -0.00085 -0.00074 0.00342 0.00000 -0.00000 94 2S -0.00139 -0.00084 0.00073 -0.00000 -0.00000 95 9 H 1S 0.00007 0.00000 0.00005 0.00000 0.00000 96 2S 0.00082 0.00008 0.00010 0.00000 0.00000 97 10 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 99 11 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 100 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 101 12 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 103 2PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 104 2PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 105 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 106 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 107 3PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 108 3PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 109 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 110 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 112 4ZZ -0.00000 0.00000 0.00000 -0.00000 0.00000 113 4XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 114 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 115 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05147 77 2S -0.01364 0.32782 78 2PX 0.00000 0.00000 0.41037 79 2PY 0.00000 0.00000 0.00000 0.41057 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.34756 81 3S -0.03156 0.21746 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.07313 -0.00000 0.00000 83 3PY 0.00000 0.00000 -0.00000 0.07290 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13931 85 4XX -0.00154 0.00091 0.00000 0.00000 0.00000 86 4YY -0.00143 -0.00083 0.00000 0.00000 0.00000 87 4ZZ -0.00087 -0.01149 0.00000 0.00000 0.00000 88 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00199 0.03174 0.07453 0.02446 0.00000 92 2S -0.00123 0.01212 0.04711 0.01470 0.00000 93 8 H 1S 0.00000 -0.00018 -0.00010 -0.00051 -0.00000 94 2S 0.00022 -0.00321 -0.00174 -0.00699 -0.00000 95 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00000 0.00012 0.00002 0.00040 0.00000 97 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00000 0.00010 0.00038 0.00002 0.00000 101 12 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 -0.00001 -0.00003 -0.00000 103 2PX 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 104 2PY 0.00000 -0.00002 -0.00003 -0.00007 0.00000 105 2PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00001 106 3S 0.00001 -0.00041 -0.00043 -0.00226 -0.00000 107 3PX 0.00001 -0.00036 -0.00004 -0.00032 -0.00000 108 3PY 0.00002 -0.00048 -0.00052 -0.00215 0.00000 109 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00089 110 4XX -0.00000 0.00000 0.00000 0.00002 0.00000 111 4YY -0.00000 0.00000 0.00002 0.00003 -0.00000 112 4ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 113 4XY -0.00000 0.00001 0.00002 0.00004 -0.00000 114 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 115 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00000 0.00008 0.00012 0.00019 0.00000 81 82 83 84 85 81 3S 0.25778 82 3PX 0.00000 0.04741 83 3PY 0.00000 -0.00000 0.05024 84 3PZ 0.00000 0.00000 0.00000 0.17418 85 4XX 0.00138 0.00000 0.00000 0.00000 0.00114 86 4YY -0.00072 0.00000 0.00000 0.00000 -0.00015 87 4ZZ -0.00761 0.00000 0.00000 0.00000 -0.00001 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 91 7 H 1S 0.04190 0.03372 0.00848 0.00000 0.00326 92 2S 0.02046 0.02946 0.00616 0.00000 0.00326 93 8 H 1S -0.00368 0.00004 -0.00210 -0.00000 0.00000 94 2S -0.01264 -0.00095 -0.00823 -0.00000 0.00014 95 9 H 1S 0.00008 -0.00003 0.00022 0.00000 -0.00000 96 2S 0.00113 -0.00027 0.00249 0.00000 -0.00001 97 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 98 2S 0.00010 0.00019 0.00012 0.00000 0.00000 99 11 H 1S 0.00008 0.00021 0.00002 0.00000 -0.00000 100 2S 0.00124 0.00240 0.00030 0.00000 -0.00002 101 12 O 1S 0.00008 0.00003 -0.00005 -0.00000 0.00000 102 2S -0.00161 -0.00075 0.00105 0.00000 -0.00000 103 2PX -0.00090 0.00007 -0.00026 -0.00000 0.00000 104 2PY -0.00046 -0.00100 0.00049 0.00000 -0.00000 105 2PZ -0.00000 -0.00000 0.00000 -0.00108 -0.00000 106 3S -0.00912 -0.00269 -0.00021 0.00000 -0.00004 107 3PX -0.00413 0.00011 -0.00070 -0.00000 0.00002 108 3PY -0.00079 -0.00325 0.00118 0.00000 -0.00018 109 3PZ -0.00000 -0.00000 0.00000 -0.00674 -0.00000 110 4XX 0.00021 -0.00001 0.00012 0.00000 0.00000 111 4YY -0.00003 -0.00001 0.00026 -0.00000 0.00000 112 4ZZ 0.00003 0.00004 -0.00002 -0.00000 0.00000 113 4XY 0.00004 0.00003 0.00012 -0.00000 0.00000 114 4XZ 0.00000 -0.00000 -0.00000 0.00006 0.00000 115 4YZ 0.00000 0.00000 -0.00000 0.00006 0.00000 116 13 H 1S 0.00007 0.00002 0.00007 0.00000 0.00000 117 2S 0.00114 0.00040 0.00069 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00084 87 4ZZ 0.00006 0.00093 88 4XY -0.00000 -0.00000 0.00156 89 4XZ -0.00000 -0.00000 0.00000 0.00038 90 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00055 91 7 H 1S -0.00063 -0.00072 0.00338 0.00000 -0.00000 92 2S -0.00108 -0.00071 0.00074 0.00000 -0.00000 93 8 H 1S 0.00002 0.00000 0.00007 0.00000 0.00000 94 2S -0.00009 0.00008 0.00035 0.00000 0.00000 95 9 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 96 2S -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 101 12 O 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 104 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 106 3S 0.00011 0.00001 -0.00001 -0.00000 0.00000 107 3PX -0.00000 0.00000 -0.00001 -0.00000 0.00000 108 3PY 0.00036 0.00001 0.00017 0.00000 0.00000 109 3PZ 0.00000 -0.00000 0.00000 -0.00001 0.00002 110 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 112 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 113 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 114 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 115 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 117 2S -0.00001 -0.00000 0.00000 0.00000 -0.00000 91 92 93 94 95 91 7 H 1S 0.21452 92 2S 0.10752 0.14723 93 8 H 1S -0.00001 -0.00072 0.21603 94 2S -0.00078 -0.00370 0.10947 0.14567 95 9 H 1S -0.00000 -0.00000 -0.00001 -0.00067 0.21618 96 2S -0.00000 -0.00013 -0.00068 -0.00316 0.11191 97 10 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00001 98 2S 0.00000 0.00001 -0.00000 -0.00016 -0.00068 99 11 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 100 2S -0.00000 -0.00014 0.00000 0.00001 -0.00000 101 12 O 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 102 2S -0.00000 -0.00002 -0.00000 -0.00000 0.00000 103 2PX -0.00000 0.00048 -0.00000 -0.00000 0.00000 104 2PY -0.00000 -0.00043 -0.00000 -0.00000 0.00000 105 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 106 3S -0.00010 -0.00001 -0.00000 -0.00001 0.00000 107 3PX -0.00003 0.00269 -0.00000 -0.00000 0.00000 108 3PY -0.00019 -0.00300 -0.00000 -0.00002 0.00000 109 3PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 110 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 111 4YY -0.00000 -0.00005 0.00000 0.00000 -0.00000 112 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 113 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 115 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00000 117 2S 0.00000 -0.00017 0.00000 0.00000 -0.00000 96 97 98 99 100 96 2S 0.15224 97 10 H 1S -0.00068 0.21624 98 2S -0.00320 0.11047 0.14835 99 11 H 1S -0.00000 -0.00001 -0.00074 0.21655 100 2S -0.00014 -0.00074 -0.00375 0.11375 0.15848 101 12 O 1S -0.00000 0.00000 0.00000 0.00000 0.00001 102 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 103 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 104 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 105 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 106 3S 0.00000 -0.00000 -0.00000 -0.00009 -0.00198 107 3PX 0.00000 -0.00000 -0.00001 -0.00025 -0.00063 108 3PY 0.00000 -0.00000 -0.00003 -0.00018 -0.00152 109 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 110 4XX -0.00000 -0.00000 -0.00000 0.00000 0.00006 111 4YY -0.00000 0.00000 0.00000 -0.00000 -0.00001 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 113 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00005 114 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 115 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00037 117 2S -0.00000 -0.00000 -0.00000 0.00035 0.00310 101 102 103 104 105 101 12 O 1S 2.07552 102 2S -0.04142 0.50147 103 2PX 0.00000 0.00000 0.63397 104 2PY 0.00000 0.00000 0.00000 0.53782 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.81612 106 3S -0.04120 0.45291 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.20301 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.17216 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.30511 110 4XX -0.00051 -0.00100 0.00000 0.00000 0.00000 111 4YY -0.00062 0.00289 0.00000 0.00000 0.00000 112 4ZZ -0.00034 -0.00710 0.00000 0.00000 0.00000 113 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 115 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00068 0.01289 0.05631 0.01357 0.00000 117 2S 0.00090 -0.01196 0.02467 0.00408 0.00000 106 107 108 109 110 106 3S 0.73855 107 3PX 0.00000 0.25999 108 3PY 0.00000 0.00000 0.22672 109 3PZ 0.00000 0.00000 0.00000 0.45480 110 4XX -0.00731 0.00000 0.00000 0.00000 0.00320 111 4YY 0.00331 0.00000 0.00000 0.00000 -0.00005 112 4ZZ -0.00952 0.00000 0.00000 0.00000 -0.00009 113 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 114 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 116 13 H 1S 0.00835 0.08217 0.01211 0.00000 0.00885 117 2S -0.05271 0.05088 0.00386 0.00000 0.00620 111 112 113 114 115 111 4YY 0.00105 112 4ZZ -0.00007 0.00061 113 4XY 0.00000 0.00000 0.00153 114 4XZ 0.00000 0.00000 0.00000 0.00106 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 116 13 H 1S -0.00061 -0.00056 0.00183 0.00000 -0.00000 117 2S -0.00070 -0.00031 0.00013 -0.00000 -0.00000 116 117 116 13 H 1S 0.18140 117 2S 0.06946 0.07488 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.71997 3 2PX 0.78571 4 2PY 0.56573 5 2PZ 0.58686 6 3S 0.45551 7 3PX 0.09284 8 3PY 0.04038 9 3PZ 0.38321 10 4XX 0.00335 11 4YY 0.00749 12 4ZZ -0.02480 13 4XY 0.01595 14 4XZ 0.00617 15 4YZ 0.01075 16 2 C 1S 1.99184 17 2S 0.70557 18 2PX 0.73066 19 2PY 0.74273 20 2PZ 0.58843 21 3S 0.52594 22 3PX 0.19729 23 3PY 0.22834 24 3PZ 0.46331 25 4XX 0.00899 26 4YY 0.00286 27 4ZZ -0.02462 28 4XY 0.01334 29 4XZ 0.00279 30 4YZ 0.00462 31 3 C 1S 1.99188 32 2S 0.71061 33 2PX 0.74693 34 2PY 0.73984 35 2PZ 0.55588 36 3S 0.53382 37 3PX 0.22065 38 3PY 0.19530 39 3PZ 0.43078 40 4XX 0.00974 41 4YY 0.00274 42 4ZZ -0.02458 43 4XY 0.01273 44 4XZ 0.00280 45 4YZ 0.00520 46 4 C 1S 1.99185 47 2S 0.70741 48 2PX 0.73994 49 2PY 0.74116 50 2PZ 0.57109 51 3S 0.52745 52 3PX 0.17823 53 3PY 0.22770 54 3PZ 0.44399 55 4XX 0.00068 56 4YY 0.01459 57 4ZZ -0.02432 58 4XY 0.00997 59 4XZ 0.00549 60 4YZ 0.00174 61 5 C 1S 1.99188 62 2S 0.71048 63 2PX 0.74775 64 2PY 0.73844 65 2PZ 0.55611 66 3S 0.53469 67 3PX 0.21977 68 3PY 0.19412 69 3PZ 0.43183 70 4XX 0.00974 71 4YY 0.00281 72 4ZZ -0.02462 73 4XY 0.01275 74 4XZ 0.00280 75 4YZ 0.00519 76 6 C 1S 1.99183 77 2S 0.70638 78 2PX 0.73489 79 2PY 0.74193 80 2PZ 0.58485 81 3S 0.53276 82 3PX 0.21002 83 3PY 0.20105 84 3PZ 0.45092 85 4XX 0.00860 86 4YY 0.00296 87 4ZZ -0.02449 88 4XY 0.01332 89 4XZ 0.00289 90 4YZ 0.00459 91 7 H 1S 0.52690 92 2S 0.32508 93 8 H 1S 0.53033 94 2S 0.32953 95 9 H 1S 0.53105 96 2S 0.33765 97 10 H 1S 0.53084 98 2S 0.33241 99 11 H 1S 0.53079 100 2S 0.34363 101 12 O 1S 1.99248 102 2S 0.89743 103 2PX 0.92165 104 2PY 0.80769 105 2PZ 1.12870 106 3S 1.04204 107 3PX 0.59983 108 3PY 0.52036 109 3PZ 0.76544 110 4XX 0.00772 111 4YY 0.01416 112 4ZZ -0.01752 113 4XY 0.00545 114 4XZ 0.00108 115 4YZ 0.00249 116 13 H 1S 0.43875 117 2S 0.16334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.527790 0.493894 -0.008720 -0.034765 -0.016056 0.530242 2 C 0.493894 5.050734 0.488239 -0.036285 -0.034392 -0.061486 3 C -0.008720 0.488239 4.893424 0.539628 -0.028432 -0.033606 4 C -0.034765 -0.036285 0.539628 4.880570 0.535158 -0.034778 5 C -0.016056 -0.034392 -0.028432 0.535158 4.869549 0.524242 6 C 0.530242 -0.061486 -0.033606 -0.034778 0.524242 4.953408 7 H -0.035212 0.005668 0.000039 0.004390 -0.042480 0.349115 8 H 0.003496 0.000440 0.004180 -0.040263 0.360771 -0.039486 9 H 0.000562 0.004281 -0.040985 0.358912 -0.041065 0.004146 10 H 0.003014 -0.036498 0.356601 -0.039970 0.004146 0.000435 11 H -0.041977 0.351140 -0.039834 0.004329 0.000320 0.004739 12 O 0.236603 -0.042454 0.003478 0.000048 0.002062 -0.037230 13 H -0.017797 -0.001194 0.000303 -0.000004 -0.000092 0.002769 7 8 9 10 11 12 1 C -0.035212 0.003496 0.000562 0.003014 -0.041977 0.236603 2 C 0.005668 0.000440 0.004281 -0.036498 0.351140 -0.042454 3 C 0.000039 0.004180 -0.040985 0.356601 -0.039834 0.003478 4 C 0.004390 -0.040263 0.358912 -0.039970 0.004329 0.000048 5 C -0.042480 0.360771 -0.041065 0.004146 0.000320 0.002062 6 C 0.349115 -0.039486 0.004146 0.000435 0.004739 -0.037230 7 H 0.576801 -0.005213 -0.000138 0.000011 -0.000139 -0.000687 8 H -0.005213 0.580633 -0.004526 -0.000162 0.000010 -0.000027 9 H -0.000138 -0.004526 0.592242 -0.004578 -0.000147 0.000001 10 H 0.000011 -0.000162 -0.004578 0.585520 -0.005232 -0.000035 11 H -0.000139 0.000010 -0.000147 -0.005232 0.602527 -0.005136 12 O -0.000687 -0.000027 0.000001 -0.000035 -0.005136 8.313123 13 H -0.000179 0.000002 -0.000000 -0.000004 0.003827 0.219267 13 1 C -0.017797 2 C -0.001194 3 C 0.000303 4 C -0.000004 5 C -0.000092 6 C 0.002769 7 H -0.000179 8 H 0.000002 9 H -0.000000 10 H -0.000004 11 H 0.003827 12 O 0.219267 13 H 0.395199 Mulliken charges: 1 1 C 0.358927 2 C -0.182088 3 C -0.134315 4 C -0.136968 5 C -0.133730 6 C -0.162509 7 H 0.148025 8 H 0.140147 9 H 0.131296 10 H 0.136752 11 H 0.125573 12 O -0.689013 13 H 0.397904 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358927 2 C -0.056515 3 C 0.002437 4 C -0.005673 5 C 0.006417 6 C -0.014484 12 O -0.291109 Electronic spatial extent (au): = 706.6640 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3425 Y= -0.3536 Z= -0.0000 Tot= 1.3883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4466 YY= -36.2113 ZZ= -44.2841 XY= -4.9768 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8674 YY= 2.1027 ZZ= -5.9701 XY= -4.9768 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5309 YYY= 12.0990 ZZZ= 0.0000 XYY= -15.4972 XXY= 5.8134 XXZ= 0.0000 XZZ= -0.2082 YZZ= 5.2690 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.1285 YYYY= -489.6745 ZZZZ= -44.1897 XXXY= 0.6801 XXXZ= -0.0000 YYYX= -43.7541 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -120.9017 XXZZ= -64.1866 YYZZ= -108.6973 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.4388 N-N= 2.624542640909D+02 E-N=-1.239493729218D+03 KE= 3.037643079325D+02 Symmetry A' KE= 2.928087923646D+02 Symmetry A" KE= 1.095551556784D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168590 29.031468 2 O -10.262073 15.889412 3 O -10.201368 15.881857 4 O -10.201090 15.881545 5 O -10.199127 15.883172 6 O -10.198916 15.883253 7 O -10.193880 15.883171 8 O -0.989225 2.546971 9 O -0.835871 1.520192 10 O -0.740370 1.569704 11 O -0.730303 1.685545 12 O -0.607421 1.453567 13 O -0.595019 1.554718 14 O -0.524696 1.304384 15 O -0.489234 1.376013 16 O -0.451843 1.411107 17 O -0.436952 1.408102 18 O -0.421372 1.206872 19 O -0.375984 1.213119 20 O -0.373338 1.573902 21 O -0.354726 1.471285 22 O -0.329166 1.988157 23 O -0.316085 1.614617 24 O -0.248451 1.113196 25 O -0.223882 1.536826 26 V -0.007829 1.354697 27 V 0.003393 1.510987 28 V 0.040137 1.546415 29 V 0.084882 1.123001 30 V 0.139401 1.108622 31 V 0.147515 1.112979 32 V 0.150658 1.740182 33 V 0.177441 1.316931 34 V 0.180295 1.217591 35 V 0.191938 2.194382 36 V 0.281242 1.580689 37 V 0.291197 1.536483 38 V 0.317227 1.753016 39 V 0.324420 1.836476 40 V 0.480421 1.585625 41 V 0.500619 2.458677 42 V 0.525055 2.015856 43 V 0.540597 2.035474 44 V 0.544333 1.932186 45 V 0.583174 1.986808 46 V 0.586183 2.562632 47 V 0.600269 2.059760 48 V 0.600869 2.344723 49 V 0.604861 2.096668 50 V 0.610962 1.985440 51 V 0.622022 1.992554 52 V 0.660479 2.190791 53 V 0.671464 2.219647 54 V 0.753288 2.233158 55 V 0.766725 2.624864 56 V 0.820378 2.871550 57 V 0.835090 2.740525 58 V 0.848450 2.624204 59 V 0.864134 2.647730 60 V 0.875499 2.683986 61 V 0.920651 2.531023 62 V 0.924426 2.594860 63 V 0.941789 2.435319 64 V 0.957905 3.417823 65 V 0.978657 2.501398 66 V 1.043141 2.473575 67 V 1.084374 2.191695 68 V 1.100830 2.366395 69 V 1.152224 2.348144 70 V 1.166065 2.479490 71 V 1.251628 2.383060 72 V 1.304554 2.746358 73 V 1.367818 2.471407 74 V 1.372619 2.637866 75 V 1.431152 2.579407 76 V 1.443107 2.584172 77 V 1.464213 2.629353 78 V 1.488577 2.651658 79 V 1.506562 2.676203 80 V 1.621282 2.846513 81 V 1.751871 3.068740 82 V 1.760864 3.159585 83 V 1.770820 2.807757 84 V 1.772889 3.020429 85 V 1.880923 3.182202 86 V 1.910238 3.196914 87 V 1.930769 3.320955 88 V 1.950297 3.093091 89 V 1.956170 3.454956 90 V 2.013943 3.582036 91 V 2.039342 3.512415 92 V 2.100076 3.493938 93 V 2.124275 3.308500 94 V 2.167331 3.533228 95 V 2.204754 3.391300 96 V 2.276140 3.514400 97 V 2.278054 3.524292 98 V 2.330750 3.715056 99 V 2.385391 3.605738 100 V 2.418583 4.059110 101 V 2.552148 3.960103 102 V 2.586867 4.361175 103 V 2.597948 3.867106 104 V 2.682573 4.315450 105 V 2.686780 4.438873 106 V 2.693071 4.322318 107 V 2.755615 4.475386 108 V 2.919138 4.576511 109 V 3.022462 4.842523 110 V 3.327484 5.084683 111 V 3.865875 10.586022 112 V 4.050886 10.131264 113 V 4.104213 10.149728 114 V 4.131115 10.126137 115 V 4.319094 10.116606 116 V 4.366843 10.072374 117 V 4.680499 10.416420 Total kinetic energy from orbitals= 3.037643079325D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Phenol Storage needed: 41704 in NPA, 55291 in NBO ( 104856651 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99862 -10.13922 2 C 1 S Val( 2S) 0.88055 -0.18302 3 C 1 S Ryd( 3S) 0.00068 1.07177 4 C 1 S Ryd( 4S) 0.00008 4.11878 5 C 1 px Val( 2p) 1.06529 -0.04542 6 C 1 px Ryd( 3p) 0.00538 0.88009 7 C 1 py Val( 2p) 0.72835 -0.04693 8 C 1 py Ryd( 3p) 0.00649 0.91738 9 C 1 pz Val( 2p) 0.98888 -0.11229 10 C 1 pz Ryd( 3p) 0.00061 0.65345 11 C 1 dxy Ryd( 3d) 0.00110 2.40615 12 C 1 dxz Ryd( 3d) 0.00060 1.90053 13 C 1 dyz Ryd( 3d) 0.00158 1.88547 14 C 1 dx2y2 Ryd( 3d) 0.00153 2.37806 15 C 1 dz2 Ryd( 3d) 0.00049 2.28776 16 C 2 S Cor( 1S) 1.99903 -10.05821 17 C 2 S Val( 2S) 0.98056 -0.19422 18 C 2 S Ryd( 3S) 0.00057 1.07605 19 C 2 S Ryd( 4S) 0.00005 4.13966 20 C 2 px Val( 2p) 1.15864 -0.06337 21 C 2 px Ryd( 3p) 0.00401 1.00133 22 C 2 py Val( 2p) 1.09861 -0.05345 23 C 2 py Ryd( 3p) 0.00432 0.81343 24 C 2 pz Val( 2p) 1.04881 -0.11032 25 C 2 pz Ryd( 3p) 0.00058 0.62512 26 C 2 dxy Ryd( 3d) 0.00086 2.35437 27 C 2 dxz Ryd( 3d) 0.00038 1.82984 28 C 2 dyz Ryd( 3d) 0.00044 1.88777 29 C 2 dx2y2 Ryd( 3d) 0.00059 2.37280 30 C 2 dz2 Ryd( 3d) 0.00047 2.27529 31 C 3 S Cor( 1S) 1.99915 -10.06146 32 C 3 S Val( 2S) 0.97825 -0.18910 33 C 3 S Ryd( 3S) 0.00048 1.15879 34 C 3 S Ryd( 4S) 0.00003 4.04618 35 C 3 px Val( 2p) 1.16114 -0.05341 36 C 3 px Ryd( 3p) 0.00485 1.00463 37 C 3 py Val( 2p) 1.08073 -0.04354 38 C 3 py Ryd( 3p) 0.00436 0.79342 39 C 3 pz Val( 2p) 0.99244 -0.10443 40 C 3 pz Ryd( 3p) 0.00054 0.62271 41 C 3 dxy Ryd( 3d) 0.00081 2.33996 42 C 3 dxz Ryd( 3d) 0.00034 1.82121 43 C 3 dyz Ryd( 3d) 0.00050 1.89074 44 C 3 dx2y2 Ryd( 3d) 0.00069 2.35542 45 C 3 dz2 Ryd( 3d) 0.00045 2.25063 46 C 4 S Cor( 1S) 1.99915 -10.05446 47 C 4 S Val( 2S) 0.97675 -0.18575 48 C 4 S Ryd( 3S) 0.00046 1.17191 49 C 4 S Ryd( 4S) 0.00003 4.03888 50 C 4 px Val( 2p) 1.05231 -0.03805 51 C 4 px Ryd( 3p) 0.00417 0.69326 52 C 4 py Val( 2p) 1.19218 -0.05340 53 C 4 py Ryd( 3p) 0.00481 1.10826 54 C 4 pz Val( 2p) 1.02363 -0.10214 55 C 4 pz Ryd( 3p) 0.00078 0.62687 56 C 4 dxy Ryd( 3d) 0.00060 2.36668 57 C 4 dxz Ryd( 3d) 0.00048 1.92859 58 C 4 dyz Ryd( 3d) 0.00027 1.79154 59 C 4 dx2y2 Ryd( 3d) 0.00090 2.33862 60 C 4 dz2 Ryd( 3d) 0.00044 2.25423 61 C 5 S Cor( 1S) 1.99914 -10.06209 62 C 5 S Val( 2S) 0.97889 -0.18919 63 C 5 S Ryd( 3S) 0.00045 1.17615 64 C 5 S Ryd( 4S) 0.00003 4.03174 65 C 5 px Val( 2p) 1.16139 -0.05318 66 C 5 px Ryd( 3p) 0.00474 1.00613 67 C 5 py Val( 2p) 1.07906 -0.04314 68 C 5 py Ryd( 3p) 0.00432 0.79385 69 C 5 pz Val( 2p) 0.99266 -0.10419 70 C 5 pz Ryd( 3p) 0.00052 0.62385 71 C 5 dxy Ryd( 3d) 0.00082 2.34032 72 C 5 dxz Ryd( 3d) 0.00034 1.82142 73 C 5 dyz Ryd( 3d) 0.00051 1.89096 74 C 5 dx2y2 Ryd( 3d) 0.00069 2.35561 75 C 5 dz2 Ryd( 3d) 0.00045 2.25075 76 C 6 S Cor( 1S) 1.99902 -10.05842 77 C 6 S Val( 2S) 0.98086 -0.19161 78 C 6 S Ryd( 3S) 0.00059 1.11888 79 C 6 S Ryd( 4S) 0.00003 4.09830 80 C 6 px Val( 2p) 1.16447 -0.06168 81 C 6 px Ryd( 3p) 0.00441 0.99900 82 C 6 py Val( 2p) 1.09417 -0.04824 83 C 6 py Ryd( 3p) 0.00402 0.82332 84 C 6 pz Val( 2p) 1.03602 -0.10645 85 C 6 pz Ryd( 3p) 0.00062 0.62932 86 C 6 dxy Ryd( 3d) 0.00089 2.35226 87 C 6 dxz Ryd( 3d) 0.00041 1.83158 88 C 6 dyz Ryd( 3d) 0.00044 1.89050 89 C 6 dx2y2 Ryd( 3d) 0.00056 2.37296 90 C 6 dz2 Ryd( 3d) 0.00046 2.27906 91 H 7 S Val( 1S) 0.74627 0.09912 92 H 7 S Ryd( 2S) 0.00108 0.57716 93 H 8 S Val( 1S) 0.75658 0.09378 94 H 8 S Ryd( 2S) 0.00072 0.56394 95 H 9 S Val( 1S) 0.76101 0.09482 96 H 9 S Ryd( 2S) 0.00075 0.56784 97 H 10 S Val( 1S) 0.75897 0.09200 98 H 10 S Ryd( 2S) 0.00077 0.56324 99 H 11 S Val( 1S) 0.76259 0.07982 100 H 11 S Ryd( 2S) 0.00092 0.57354 101 O 12 S Cor( 1S) 1.99983 -19.00706 102 O 12 S Val( 2S) 1.71698 -0.89043 103 O 12 S Ryd( 3S) 0.00048 1.70279 104 O 12 S Ryd( 4S) 0.00004 3.57736 105 O 12 px Val( 2p) 1.66499 -0.29411 106 O 12 px Ryd( 3p) 0.00081 1.26261 107 O 12 py Val( 2p) 1.44057 -0.27941 108 O 12 py Ryd( 3p) 0.00117 1.12166 109 O 12 pz Val( 2p) 1.90548 -0.28913 110 O 12 pz Ryd( 3p) 0.00065 0.95714 111 O 12 dxy Ryd( 3d) 0.00114 2.18254 112 O 12 dxz Ryd( 3d) 0.00106 1.77298 113 O 12 dyz Ryd( 3d) 0.00043 1.91207 114 O 12 dx2y2 Ryd( 3d) 0.00133 2.41138 115 O 12 dz2 Ryd( 3d) 0.00088 2.13175 116 H 13 S Val( 1S) 0.50234 0.05250 117 H 13 S Ryd( 2S) 0.00131 0.65233 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.31976 1.99862 3.66307 0.01854 5.68024 C 2 -0.29790 1.99903 4.28661 0.01226 6.29790 C 3 -0.22477 1.99915 4.21256 0.01306 6.22477 C 4 -0.25697 1.99915 4.24488 0.01294 6.25697 C 5 -0.22402 1.99914 4.21200 0.01287 6.22402 C 6 -0.28697 1.99902 4.27551 0.01244 6.28697 H 7 0.25264 0.00000 0.74627 0.00108 0.74736 H 8 0.24270 0.00000 0.75658 0.00072 0.75730 H 9 0.23824 0.00000 0.76101 0.00075 0.76176 H 10 0.24026 0.00000 0.75897 0.00077 0.75974 H 11 0.23649 0.00000 0.76259 0.00092 0.76351 O 12 -0.73583 1.99983 6.72802 0.00798 8.73583 H 13 0.49635 0.00000 0.50234 0.00131 0.50365 ======================================================================= * Total * 0.00000 13.99394 35.91042 0.09564 50.00000 Natural Population -------------------------------------------------------- Core 13.99394 ( 99.9567% of 14) Valence 35.91042 ( 99.7512% of 36) Natural Minimal Basis 49.90436 ( 99.8087% of 50) Natural Rydberg Basis 0.09564 ( 0.1913% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.88)2p( 2.78)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.98)2p( 3.31)3p( 0.01) C 3 [core]2S( 0.98)2p( 3.23)3p( 0.01) C 4 [core]2S( 0.98)2p( 3.27)3p( 0.01) C 5 [core]2S( 0.98)2p( 3.23)3p( 0.01) C 6 [core]2S( 0.98)2p( 3.29)3p( 0.01) H 7 1S( 0.75) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) O 12 [core]2S( 1.72)2p( 5.01) H 13 1S( 0.50) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 46.78044 3.21956 7 13 0 5 3 3 0.44 2(2) 1.90 46.78044 3.21956 7 13 0 5 3 3 0.44 3(1) 1.80 46.78044 3.21956 7 13 0 5 3 3 0.44 4(2) 1.80 46.78044 3.21956 7 13 0 5 3 3 0.44 5(1) 1.70 46.78044 3.21956 7 13 0 5 3 3 0.44 6(2) 1.70 46.78044 3.21956 7 13 0 5 3 3 0.44 7(1) 1.60 48.07359 1.92641 7 15 0 3 1 3 0.44 8(2) 1.60 48.68789 1.31211 7 16 0 2 0 3 0.44 9(3) 1.60 48.68204 1.31796 7 16 0 2 0 3 0.44 10(4) 1.60 48.07359 1.92641 7 15 0 3 1 3 0.44 11(5) 1.60 48.68789 1.31211 7 16 0 2 0 3 0.44 12(6) 1.60 48.68204 1.31796 7 16 0 2 0 3 0.44 13(7) 1.60 48.07359 1.92641 7 15 0 3 1 3 0.44 14(8) 1.60 48.68789 1.31211 7 16 0 2 0 3 0.44 15(9) 1.60 48.68204 1.31796 7 16 0 2 0 3 0.44 16(1) 1.50 48.18141 1.81859 7 15 0 3 0 4 0.74 17(2) 1.50 48.18141 1.81859 7 15 0 3 0 4 0.74 18(1) 1.60 48.68789 1.31211 7 16 0 2 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 13.99396 ( 99.957% of 14) Valence Lewis 34.69393 ( 96.372% of 36) ================== ============================ Total Lewis 48.68789 ( 97.376% of 50) ----------------------------------------------------- Valence non-Lewis 1.24822 ( 2.496% of 50) Rydberg non-Lewis 0.06389 ( 0.128% of 50) ================== ============================ Total non-Lewis 1.31211 ( 2.624% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98420) BD ( 1) C 1 - C 2 ( 49.75%) 0.7054* C 1 s( 37.48%)p 1.67( 62.48%)d 0.00( 0.04%) -0.0000 0.6122 0.0042 0.0015 -0.7062 -0.0123 -0.3544 0.0186 0.0000 0.0000 0.0155 0.0000 0.0000 0.0108 -0.0094 ( 50.25%) 0.7089* C 2 s( 34.35%)p 1.91( 65.61%)d 0.00( 0.05%) -0.0001 0.5860 -0.0050 0.0017 0.6894 -0.0042 0.4240 0.0308 0.0000 0.0000 0.0152 0.0000 0.0000 0.0088 -0.0124 2. (1.65787) BD ( 2) C 1 - C 2 ( 47.65%) 0.6903* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0153 0.0000 -0.0111 -0.0197 0.0000 0.0000 ( 52.35%) 0.7235* C 2 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 -0.0124 0.0000 0.0194 0.0003 0.0000 0.0000 3. (1.98063) BD ( 1) C 1 - C 6 ( 50.20%) 0.7085* C 1 s( 39.41%)p 1.54( 60.55%)d 0.00( 0.04%) -0.0002 0.6278 0.0022 0.0018 0.7071 0.0111 -0.3235 0.0272 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0105 -0.0097 ( 49.80%) 0.7057* C 6 s( 34.00%)p 1.94( 65.95%)d 0.00( 0.05%) 0.0000 0.5831 -0.0074 0.0010 -0.6888 0.0033 0.4290 0.0313 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0089 -0.0123 4. (1.99359) BD ( 1) C 1 - O 12 ( 32.92%) 0.5737* C 1 s( 22.92%)p 3.35( 76.90%)d 0.01( 0.17%) -0.0002 0.4786 -0.0123 -0.0064 -0.0249 0.0163 0.8761 0.0233 0.0000 0.0000 -0.0048 0.0000 0.0000 -0.0362 -0.0201 ( 67.08%) 0.8190* O 12 s( 29.39%)p 2.40( 70.54%)d 0.00( 0.07%) 0.0000 0.5421 0.0012 0.0004 -0.1018 0.0016 -0.8337 0.0017 0.0000 0.0000 0.0128 0.0000 0.0000 -0.0173 -0.0164 5. (1.97755) BD ( 1) C 2 - C 3 ( 50.43%) 0.7101* C 2 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) -0.0003 0.5960 -0.0097 0.0006 -0.0130 -0.0292 -0.8019 -0.0153 0.0000 0.0000 -0.0026 0.0000 0.0000 -0.0154 -0.0113 ( 49.57%) 0.7041* C 3 s( 34.62%)p 1.89( 65.34%)d 0.00( 0.04%) 0.0000 0.5883 -0.0078 0.0006 -0.0157 -0.0310 0.8074 0.0156 0.0000 0.0000 0.0019 0.0000 0.0000 -0.0167 -0.0117 6. (1.98142) BD ( 1) C 2 - H 11 ( 61.85%) 0.7864* C 2 s( 30.07%)p 2.32( 69.88%)d 0.00( 0.05%) 0.0003 -0.5482 -0.0115 0.0022 0.7231 -0.0051 -0.4191 0.0112 0.0000 0.0000 0.0174 0.0000 0.0000 -0.0092 0.0126 ( 38.15%) 0.6177* H 11 s(100.00%) -1.0000 -0.0012 7. (1.98331) BD ( 1) C 3 - C 4 ( 50.15%) 0.7082* C 3 s( 35.00%)p 1.86( 64.96%)d 0.00( 0.04%) -0.0000 0.5916 -0.0067 0.0007 0.6888 -0.0018 -0.4171 -0.0345 0.0000 0.0000 -0.0132 0.0000 0.0000 0.0096 -0.0114 ( 49.85%) 0.7060* C 4 s( 34.82%)p 1.87( 65.14%)d 0.00( 0.04%) -0.0000 0.5900 -0.0074 0.0005 -0.7063 -0.0296 0.3891 -0.0181 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0067 -0.0115 8. (1.67242) BD ( 2) C 3 - C 4 ( 48.82%) 0.6987* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0139 0.0000 0.0191 -0.0009 0.0000 0.0000 ( 51.18%) 0.7154* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0151 0.0000 -0.0090 0.0160 0.0000 0.0000 9. (1.98400) BD ( 1) C 3 - H 10 ( 62.07%) 0.7878* C 3 s( 30.34%)p 2.29( 69.61%)d 0.00( 0.06%) 0.0003 -0.5507 -0.0115 0.0011 0.7237 -0.0114 0.4148 -0.0060 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0104 0.0125 ( 37.93%) 0.6159* H 10 s(100.00%) -1.0000 -0.0012 10. (1.98360) BD ( 1) C 4 - C 5 ( 49.89%) 0.7063* C 4 s( 34.83%)p 1.87( 65.13%)d 0.00( 0.04%) -0.0000 0.5901 -0.0074 0.0005 0.7063 0.0297 0.3888 -0.0182 0.0000 0.0000 0.0152 0.0000 0.0000 0.0068 -0.0115 ( 50.11%) 0.7079* C 5 s( 34.91%)p 1.86( 65.05%)d 0.00( 0.04%) -0.0000 0.5908 -0.0072 0.0005 -0.6889 0.0014 -0.4180 -0.0346 0.0000 0.0000 0.0132 0.0000 0.0000 0.0096 -0.0114 11. (1.98424) BD ( 1) C 4 - H 9 ( 61.97%) 0.7872* C 4 s( 30.31%)p 2.30( 69.63%)d 0.00( 0.06%) 0.0003 -0.5504 -0.0119 0.0007 0.0002 -0.0000 0.8344 -0.0121 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0201 0.0125 ( 38.03%) 0.6167* H 9 s(100.00%) -1.0000 -0.0012 12. (1.97616) BD ( 1) C 5 - C 6 ( 49.59%) 0.7042* C 5 s( 34.54%)p 1.89( 65.42%)d 0.00( 0.04%) -0.0001 -0.5877 0.0070 -0.0007 -0.0130 -0.0310 -0.8080 -0.0150 0.0000 0.0000 0.0022 0.0000 0.0000 0.0168 0.0118 ( 50.41%) 0.7100* C 6 s( 35.66%)p 1.80( 64.31%)d 0.00( 0.04%) 0.0003 -0.5971 0.0086 -0.0004 -0.0060 -0.0307 0.8011 0.0154 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0154 0.0116 13. (1.68724) BD ( 2) C 5 - C 6 ( 48.39%) 0.6956* 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 -0.0144 0.0000 -0.0086 0.0179 0.0000 0.0000 ( 51.61%) 0.7184* C 6 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 -0.0120 0.0000 -0.0116 -0.0160 0.0000 0.0000 14. (1.98338) BD ( 1) C 5 - H 8 ( 62.16%) 0.7884* C 5 s( 30.50%)p 2.28( 69.44%)d 0.00( 0.06%) -0.0003 0.5522 0.0114 -0.0009 0.7237 -0.0109 -0.4129 0.0063 0.0000 0.0000 -0.0174 0.0000 0.0000 0.0104 -0.0125 ( 37.84%) 0.6151* H 8 s(100.00%) 1.0000 0.0012 15. (1.98132) BD ( 1) C 6 - H 7 ( 62.67%) 0.7917* C 6 s( 30.30%)p 2.30( 69.65%)d 0.00( 0.05%) -0.0002 0.5503 0.0130 -0.0012 0.7239 -0.0089 0.4152 -0.0072 0.0000 0.0000 0.0169 0.0000 0.0000 0.0088 -0.0123 ( 37.33%) 0.6110* H 7 s(100.00%) 1.0000 0.0017 16. (1.99153) BD ( 1) O 12 - H 13 ( 75.01%) 0.8661* O 12 s( 20.15%)p 3.96( 79.76%)d 0.00( 0.09%) 0.0001 -0.4486 0.0139 -0.0015 0.8032 -0.0026 -0.3895 -0.0271 0.0000 0.0000 0.0108 0.0000 0.0000 -0.0224 0.0174 ( 24.99%) 0.4999* H 13 s(100.00%) -1.0000 0.0031 17. (1.99863) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 18. (1.99903) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 19. (1.99915) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 20. (1.99915) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 21. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 22. (1.99902) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 23. (1.99983) CR ( 1) O 12 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 24. (1.98459) LP ( 1) O 12 s( 50.44%)p 0.98( 49.52%)d 0.00( 0.04%) -0.0001 0.7102 0.0058 -0.0012 0.5856 -0.0027 0.3901 -0.0001 0.0000 0.0000 -0.0180 0.0000 0.0000 -0.0093 0.0040 25. (1.90687) LP ( 2) O 12 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0036 0.0000 -0.0235 -0.0129 0.0000 0.0000 26. (0.00633) RY*( 1) C 1 s( 0.26%)p99.99( 97.05%)d10.29( 2.69%) -0.0000 -0.0321 -0.0126 0.0378 -0.0154 0.6781 -0.0073 0.7145 0.0000 0.0000 -0.0186 0.0000 0.0000 0.1605 0.0276 27. (0.00412) RY*( 2) C 1 s( 1.92%)p45.92( 88.19%)d 5.15( 9.89%) -0.0000 -0.0168 0.1375 0.0013 0.0051 -0.7131 0.0202 0.6107 0.0000 0.0000 -0.1391 0.0000 0.0000 0.2768 0.0538 28. (0.00166) RY*( 3) C 1 s( 0.00%)p 1.00( 11.62%)d 7.60( 88.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0138 -0.3406 0.0000 0.0467 0.9389 0.0000 0.0000 29. (0.00095) RY*( 4) C 1 s( 45.87%)p 0.00( 0.18%)d 1.18( 53.95%) 0.0000 0.0040 0.6734 -0.0720 0.0158 0.0270 0.0172 -0.0238 0.0000 0.0000 0.7190 0.0000 0.0000 0.1497 -0.0097 30. (0.00071) RY*( 5) C 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 -0.0128 0.0000 0.9984 -0.0545 0.0000 0.0000 31. (0.00031) RY*( 6) C 1 s( 13.57%)p 0.96( 13.00%)d 5.41( 73.42%) -0.0000 0.0199 0.3671 0.0238 -0.0115 0.1651 0.0300 -0.3190 0.0000 0.0000 -0.4894 0.0000 0.0000 0.6452 0.2800 32. (0.00015) RY*( 7) C 1 s( 38.32%)p 0.03( 1.27%)d 1.58( 60.41%) -0.0000 -0.0074 0.6190 0.0030 -0.0097 0.0432 -0.0205 0.1015 0.0000 0.0000 -0.4447 0.0000 0.0000 -0.6368 -0.0291 33. (0.00009) RY*( 8) C 1 s( 0.00%)p 1.00( 88.40%)d 0.13( 11.60%) 34. (0.00006) RY*( 9) C 1 s( 68.38%)p 0.00( 0.14%)d 0.46( 31.48%) 35. (0.00001) RY*(10) C 1 s( 31.87%)p 0.01( 0.23%)d 2.13( 67.90%) 36. (0.00386) RY*( 1) C 2 s( 0.35%)p99.99( 93.57%)d17.27( 6.07%) 0.0000 -0.0133 0.0513 0.0266 -0.0269 -0.7720 0.0071 0.5822 -0.0000 -0.0000 0.2312 -0.0000 -0.0000 -0.0777 0.0351 37. (0.00278) RY*( 2) C 2 s( 0.11%)p99.99( 98.54%)d12.56( 1.35%) 0.0000 0.0072 0.0266 0.0178 -0.0174 0.5793 -0.0300 0.8054 0.0000 0.0000 -0.1107 0.0000 0.0000 -0.0322 -0.0163 38. (0.00059) RY*( 3) C 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0278 0.0000 0.5213 0.8529 0.0000 0.0000 39. (0.00037) RY*( 4) C 2 s( 0.00%)p 1.00( 90.77%)d 0.10( 9.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.9527 0.0000 0.2445 -0.1804 0.0000 0.0000 40. (0.00034) RY*( 5) C 2 s( 84.28%)p 0.00( 0.16%)d 0.18( 15.56%) -0.0000 0.0013 0.9064 0.1458 0.0139 -0.0285 -0.0155 -0.0179 0.0000 0.0000 -0.1445 0.0000 0.0000 0.3668 0.0136 41. (0.00010) RY*( 6) C 2 s( 10.47%)p 0.05( 0.54%)d 8.50( 88.99%) -0.0000 0.0052 0.3231 -0.0159 0.0108 -0.0038 0.0166 -0.0706 -0.0000 -0.0000 -0.2329 -0.0000 -0.0000 -0.8944 0.1889 42. (0.00005) RY*( 7) C 2 s( 52.88%)p 0.04( 2.13%)d 0.85( 44.98%) 43. (0.00002) RY*( 8) C 2 s( 48.06%)p 0.09( 4.14%)d 0.99( 47.80%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 9.18%)d 9.89( 90.82%) 45. (0.00001) RY*(10) C 2 s( 3.90%)p 0.26( 1.00%)d24.40( 95.10%) 46. (0.00462) RY*( 1) C 3 s( 0.46%)p99.99( 92.58%)d14.97( 6.95%) 0.0000 -0.0132 0.0654 0.0138 -0.0246 -0.8504 -0.0162 -0.4492 -0.0000 -0.0000 -0.2252 -0.0000 -0.0000 -0.1354 0.0222 47. (0.00273) RY*( 2) C 3 s( 0.04%)p99.99( 98.39%)d44.45( 1.58%) -0.0000 -0.0006 0.0188 -0.0005 -0.0193 0.4689 0.0328 -0.8733 -0.0000 -0.0000 0.0469 -0.0000 -0.0000 -0.1164 0.0039 48. (0.00069) RY*( 3) C 3 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 -0.0589 0.0000 -0.5133 0.8561 0.0000 0.0000 49. (0.00032) RY*( 4) C 3 s( 0.00%)p 1.00( 88.36%)d 0.13( 11.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 0.9399 0.0000 0.2603 0.2207 0.0000 0.0000 50. (0.00020) RY*( 5) C 3 s( 96.96%)p 0.00( 0.11%)d 0.03( 2.93%) -0.0000 0.0026 0.9781 0.1134 0.0154 0.0190 0.0111 0.0186 0.0000 0.0000 0.1000 0.0000 0.0000 0.1367 0.0257 51. (0.00009) RY*( 6) C 3 s( 0.49%)p 3.31( 1.61%)d99.99( 97.90%) 52. (0.00004) RY*( 7) C 3 s( 52.16%)p 0.01( 0.57%)d 0.91( 47.27%) 53. (0.00002) RY*( 8) C 3 s( 15.72%)p 0.41( 6.46%)d 4.95( 77.81%) 54. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.32%)d 7.83( 88.68%) 55. (0.00001) RY*(10) C 3 s( 34.22%)p 0.01( 0.37%)d 1.91( 65.41%) 56. (0.00453) RY*( 1) C 4 s( 0.42%)p99.99( 92.34%)d17.27( 7.24%) -0.0000 -0.0128 0.0624 0.0120 -0.0000 -0.0012 -0.0283 -0.9605 -0.0000 -0.0000 0.0012 -0.0000 -0.0000 0.2680 0.0244 57. (0.00256) RY*( 2) C 4 s( 0.00%)p 1.00( 98.31%)d 0.02( 1.69%) 0.0000 0.0000 0.0008 0.0002 0.0388 -0.9908 0.0001 0.0011 -0.0000 -0.0000 0.1300 -0.0000 -0.0000 -0.0014 -0.0001 58. (0.00057) RY*( 3) C 4 s( 0.00%)p 1.00( 9.51%)d 9.52( 90.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 -0.3083 0.0000 0.9459 -0.1008 0.0000 0.0000 59. (0.00048) RY*( 4) C 4 s( 0.00%)p 1.00( 80.88%)d 0.24( 19.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.8992 0.0000 0.3242 0.2934 0.0000 0.0000 60. (0.00016) RY*( 5) C 4 s( 94.66%)p 0.00( 0.05%)d 0.06( 5.29%) 0.0000 0.0035 0.9671 0.1066 -0.0007 0.0040 0.0197 0.0080 0.0000 0.0000 0.0223 0.0000 0.0000 -0.2076 0.0964 61. (0.00009) RY*( 6) C 4 s( 0.06%)p30.61( 1.73%)d99.99( 98.21%) 62. (0.00004) RY*( 7) C 4 s( 57.15%)p 0.00( 0.11%)d 0.75( 42.74%) 63. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 9.65%)d 9.36( 90.35%) 64. (0.00001) RY*( 9) C 4 s( 11.11%)p 0.64( 7.07%)d 7.37( 81.82%) 65. (0.00000) RY*(10) C 4 s( 36.64%)p 0.01( 0.49%)d 1.72( 62.87%) 66. (0.00452) RY*( 1) C 5 s( 0.34%)p99.99( 92.68%)d20.52( 6.98%) 0.0000 -0.0133 0.0558 0.0106 0.0246 0.8457 -0.0161 -0.4589 0.0000 0.0000 0.2251 0.0000 0.0000 -0.1363 0.0246 67. (0.00269) RY*( 2) C 5 s( 0.01%)p 1.00( 98.45%)d 0.02( 1.54%) -0.0000 -0.0007 0.0086 -0.0023 0.0197 -0.4777 0.0322 -0.8688 -0.0000 -0.0000 -0.0482 -0.0000 -0.0000 -0.1144 0.0052 68. (0.00069) RY*( 3) C 5 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.0094 0.0000 0.4794 0.8775 0.0000 0.0000 69. (0.00030) RY*( 4) C 5 s( 0.00%)p 1.00( 87.44%)d 0.14( 12.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 0.9351 0.0000 -0.3067 0.1776 0.0000 0.0000 70. (0.00019) RY*( 5) C 5 s( 94.13%)p 0.00( 0.05%)d 0.06( 5.82%) -0.0000 0.0022 0.9620 0.1263 -0.0172 0.0088 0.0087 0.0040 0.0000 0.0000 -0.2148 0.0000 0.0000 0.0955 0.0543 71. (0.00009) RY*( 6) C 5 s( 0.58%)p 2.63( 1.53%)d99.99( 97.89%) 72. (0.00004) RY*( 7) C 5 s( 57.73%)p 0.01( 0.56%)d 0.72( 41.71%) 73. (0.00001) RY*( 8) C 5 s( 10.45%)p 0.65( 6.81%)d 7.92( 82.73%) 74. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 12.58%)d 6.95( 87.42%) 75. (0.00001) RY*(10) C 5 s( 36.79%)p 0.00( 0.02%)d 1.72( 63.19%) 76. (0.00420) RY*( 1) C 6 s( 0.83%)p99.99( 92.16%)d 8.49( 7.02%) -0.0000 -0.0138 0.0849 0.0295 0.0251 0.8131 0.0111 0.5096 0.0000 0.0000 -0.2427 0.0000 0.0000 -0.1024 0.0280 77. (0.00259) RY*( 2) C 6 s( 0.17%)p99.99( 98.29%)d 9.03( 1.54%) 0.0000 0.0035 0.0382 0.0152 0.0161 -0.5245 -0.0315 0.8406 0.0000 0.0000 0.0661 0.0000 0.0000 -0.1044 -0.0114 78. (0.00058) RY*( 3) C 6 s( 0.00%)p 1.00( 2.40%)d40.71( 97.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 -0.1547 0.0000 -0.4692 0.8694 0.0000 0.0000 79. (0.00042) RY*( 4) C 6 s( 0.00%)p 1.00( 91.90%)d 0.09( 8.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 0.9586 0.0000 -0.2841 0.0172 0.0000 0.0000 80. (0.00022) RY*( 5) C 6 s( 94.73%)p 0.00( 0.37%)d 0.05( 4.90%) -0.0000 0.0022 0.9686 0.0955 -0.0204 0.0013 -0.0078 -0.0567 0.0000 0.0000 0.2173 0.0000 0.0000 0.0407 0.0112 81. (0.00008) RY*( 6) C 6 s( 2.80%)p 0.69( 1.94%)d34.04( 95.26%) 82. (0.00004) RY*( 7) C 6 s( 42.45%)p 0.02( 1.05%)d 1.33( 56.50%) 83. (0.00002) RY*( 8) C 6 s( 18.62%)p 0.33( 6.22%)d 4.04( 75.16%) 84. (0.00002) RY*( 9) C 6 s( 0.00%)p 1.00( 5.74%)d16.42( 94.26%) 85. (0.00001) RY*(10) C 6 s( 40.44%)p 0.00( 0.06%)d 1.47( 59.49%) 86. (0.00108) RY*( 1) H 7 s(100.00%) -0.0017 1.0000 87. (0.00072) RY*( 1) H 8 s(100.00%) -0.0012 1.0000 88. (0.00075) RY*( 1) H 9 s(100.00%) -0.0012 1.0000 89. (0.00077) RY*( 1) H 10 s(100.00%) -0.0012 1.0000 90. (0.00092) RY*( 1) H 11 s(100.00%) -0.0012 1.0000 91. (0.00098) RY*( 1) O 12 s( 5.10%)p16.25( 82.87%)d 2.36( 12.03%) 0.0000 0.0068 0.2255 0.0086 -0.0098 -0.8911 0.0088 -0.1857 -0.0000 -0.0000 0.3466 -0.0000 -0.0000 0.0054 0.0131 92. (0.00073) RY*( 2) O 12 s( 0.00%)p 1.00( 85.07%)d 0.18( 14.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.9223 0.0000 0.0448 -0.3838 0.0000 0.0000 93. (0.00012) RY*( 3) O 12 s( 91.61%)p 0.06( 5.75%)d 0.03( 2.64%) 0.0000 0.0014 0.8380 0.4624 -0.0125 0.2229 0.0058 0.0871 0.0000 0.0000 0.0606 0.0000 0.0000 -0.1140 0.0986 94. (0.00004) RY*( 4) O 12 s( 0.05%)p99.99( 77.81%)d99.99( 22.14%) 95. (0.00001) RY*( 5) O 12 s( 74.76%)p 0.05( 3.86%)d 0.29( 21.38%) 96. (0.00001) RY*( 6) O 12 s( 2.14%)p 7.98( 17.06%)d37.77( 80.80%) 97. (0.00001) RY*( 7) O 12 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 98. (0.00000) RY*( 8) O 12 s( 0.00%)p 1.00( 14.78%)d 5.77( 85.22%) 99. (0.00001) RY*( 9) O 12 s( 25.23%)p 0.27( 6.81%)d 2.69( 67.96%) 100. (0.00001) RY*(10) O 12 s( 1.14%)p 5.29( 6.02%)d81.56( 92.84%) 101. (0.00132) RY*( 1) H 13 s(100.00%) 0.0031 1.0000 102. (0.02167) BD*( 1) C 1 - C 2 ( 50.25%) 0.7089* C 1 s( 37.48%)p 1.67( 62.48%)d 0.00( 0.04%) -0.0000 0.6122 0.0042 0.0015 -0.7062 -0.0123 -0.3544 0.0186 0.0000 0.0000 0.0155 0.0000 0.0000 0.0108 -0.0094 ( 49.75%) -0.7054* C 2 s( 34.35%)p 1.91( 65.61%)d 0.00( 0.05%) -0.0001 0.5860 -0.0050 0.0017 0.6894 -0.0042 0.4240 0.0308 0.0000 0.0000 0.0152 0.0000 0.0000 0.0088 -0.0124 103. (0.38057) BD*( 2) C 1 - C 2 ( 52.35%) 0.7235* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0153 0.0000 -0.0111 -0.0197 0.0000 0.0000 ( 47.65%) -0.6903* C 2 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 -0.0124 0.0000 0.0194 0.0003 0.0000 0.0000 104. (0.01871) BD*( 1) C 1 - C 6 ( 49.80%) 0.7057* C 1 s( 39.41%)p 1.54( 60.55%)d 0.00( 0.04%) 0.0002 -0.6278 -0.0022 -0.0018 -0.7071 -0.0111 0.3235 -0.0272 -0.0000 -0.0000 0.0150 -0.0000 -0.0000 -0.0105 0.0097 ( 50.20%) -0.7085* C 6 s( 34.00%)p 1.94( 65.95%)d 0.00( 0.05%) -0.0000 -0.5831 0.0074 -0.0010 0.6888 -0.0033 -0.4290 -0.0313 -0.0000 -0.0000 0.0156 -0.0000 -0.0000 -0.0089 0.0123 105. (0.03000) BD*( 1) C 1 - O 12 ( 67.08%) 0.8190* C 1 s( 22.92%)p 3.35( 76.90%)d 0.01( 0.17%) -0.0002 0.4786 -0.0123 -0.0064 -0.0249 0.0163 0.8761 0.0233 0.0000 0.0000 -0.0048 0.0000 0.0000 -0.0362 -0.0201 ( 32.92%) -0.5737* O 12 s( 29.39%)p 2.40( 70.54%)d 0.00( 0.07%) 0.0000 0.5421 0.0012 0.0004 -0.1018 0.0016 -0.8337 0.0017 0.0000 0.0000 0.0128 0.0000 0.0000 -0.0173 -0.0164 106. (0.01411) BD*( 1) C 2 - C 3 ( 49.57%) 0.7041* C 2 s( 35.53%)p 1.81( 64.43%)d 0.00( 0.04%) 0.0003 -0.5960 0.0097 -0.0006 0.0130 0.0292 0.8019 0.0153 -0.0000 -0.0000 0.0026 -0.0000 -0.0000 0.0154 0.0113 ( 50.43%) -0.7101* C 3 s( 34.62%)p 1.89( 65.34%)d 0.00( 0.04%) -0.0000 -0.5883 0.0078 -0.0006 0.0157 0.0310 -0.8074 -0.0156 -0.0000 -0.0000 -0.0019 -0.0000 -0.0000 0.0167 0.0117 107. (0.01069) BD*( 1) C 2 - H 11 ( 38.15%) 0.6177* C 2 s( 30.07%)p 2.32( 69.88%)d 0.00( 0.05%) -0.0003 0.5482 0.0115 -0.0022 -0.7231 0.0051 0.4191 -0.0112 -0.0000 -0.0000 -0.0174 -0.0000 -0.0000 0.0092 -0.0126 ( 61.85%) -0.7864* H 11 s(100.00%) 1.0000 0.0012 108. (0.01330) BD*( 1) C 3 - C 4 ( 49.85%) 0.7060* C 3 s( 35.00%)p 1.86( 64.96%)d 0.00( 0.04%) 0.0000 -0.5916 0.0067 -0.0007 -0.6888 0.0018 0.4171 0.0345 -0.0000 -0.0000 0.0132 -0.0000 -0.0000 -0.0096 0.0114 ( 50.15%) -0.7082* C 4 s( 34.82%)p 1.87( 65.14%)d 0.00( 0.04%) 0.0000 -0.5900 0.0074 -0.0005 0.7063 0.0296 -0.3891 0.0181 -0.0000 -0.0000 0.0152 -0.0000 -0.0000 -0.0067 0.0115 109. (0.34450) BD*( 2) C 3 - C 4 ( 51.18%) 0.7154* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0139 0.0000 0.0191 -0.0009 0.0000 0.0000 ( 48.82%) -0.6987* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0151 0.0000 -0.0090 0.0160 0.0000 0.0000 110. (0.01022) BD*( 1) C 3 - H 10 ( 37.93%) 0.6159* C 3 s( 30.34%)p 2.29( 69.61%)d 0.00( 0.06%) -0.0003 0.5507 0.0115 -0.0011 -0.7237 0.0114 -0.4148 0.0060 -0.0000 -0.0000 0.0175 -0.0000 -0.0000 0.0104 -0.0125 ( 62.07%) -0.7878* H 10 s(100.00%) 1.0000 0.0012 111. (0.01353) BD*( 1) C 4 - C 5 ( 50.11%) 0.7079* C 4 s( 34.83%)p 1.87( 65.13%)d 0.00( 0.04%) -0.0000 0.5901 -0.0074 0.0005 0.7063 0.0297 0.3888 -0.0182 0.0000 0.0000 0.0152 0.0000 0.0000 0.0068 -0.0115 ( 49.89%) -0.7063* C 5 s( 34.91%)p 1.86( 65.05%)d 0.00( 0.04%) -0.0000 0.5908 -0.0072 0.0005 -0.6889 0.0014 -0.4180 -0.0346 0.0000 0.0000 0.0132 0.0000 0.0000 0.0096 -0.0114 112. (0.01041) BD*( 1) C 4 - H 9 ( 38.03%) 0.6167* C 4 s( 30.31%)p 2.30( 69.63%)d 0.00( 0.06%) -0.0003 0.5504 0.0119 -0.0007 -0.0002 0.0000 -0.8344 0.0121 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0201 -0.0125 ( 61.97%) -0.7872* H 9 s(100.00%) 1.0000 0.0012 113. (0.01153) BD*( 1) C 5 - C 6 ( 50.41%) 0.7100* C 5 s( 34.54%)p 1.89( 65.42%)d 0.00( 0.04%) -0.0001 -0.5877 0.0070 -0.0007 -0.0130 -0.0310 -0.8080 -0.0150 0.0000 0.0000 0.0022 0.0000 0.0000 0.0168 0.0118 ( 49.59%) -0.7042* C 6 s( 35.66%)p 1.80( 64.31%)d 0.00( 0.04%) 0.0003 -0.5971 0.0086 -0.0004 -0.0060 -0.0307 0.8011 0.0154 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0154 0.0116 114. (0.34226) BD*( 2) C 5 - C 6 ( 51.61%) 0.7184* 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 -0.0144 0.0000 -0.0086 0.0179 0.0000 0.0000 ( 48.39%) -0.6956* C 6 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 -0.0120 0.0000 -0.0116 -0.0160 0.0000 0.0000 115. (0.00984) BD*( 1) C 5 - H 8 ( 37.84%) 0.6151* C 5 s( 30.50%)p 2.28( 69.44%)d 0.00( 0.06%) 0.0003 -0.5522 -0.0114 0.0009 -0.7237 0.0109 0.4129 -0.0063 -0.0000 -0.0000 0.0174 -0.0000 -0.0000 -0.0104 0.0125 ( 62.16%) -0.7884* H 8 s(100.00%) -1.0000 -0.0012 116. (0.01071) BD*( 1) C 6 - H 7 ( 37.33%) 0.6110* C 6 s( 30.30%)p 2.30( 69.65%)d 0.00( 0.05%) 0.0002 -0.5503 -0.0130 0.0012 -0.7239 0.0089 -0.4152 0.0072 -0.0000 -0.0000 -0.0169 -0.0000 -0.0000 -0.0088 0.0123 ( 62.67%) -0.7917* H 7 s(100.00%) -1.0000 -0.0017 117. (0.00617) BD*( 1) O 12 - H 13 ( 24.99%) 0.4999* O 12 s( 20.15%)p 3.96( 79.76%)d 0.00( 0.09%) -0.0001 0.4486 -0.0139 0.0015 -0.8032 0.0026 0.3895 0.0271 -0.0000 -0.0000 -0.0108 -0.0000 -0.0000 0.0224 -0.0174 ( 75.01%) -0.8661* H 13 s(100.00%) 1.0000 -0.0031 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 210.0 90.0 205.0 5.0 90.0 33.6 3.6 2. BD ( 2) C 1 - C 2 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 6 90.0 330.0 90.0 337.6 7.6 90.0 146.1 3.9 4. BD ( 1) C 1 - O 12 90.0 90.0 -- -- -- 90.0 263.1 6.9 5. BD ( 1) C 2 - C 3 90.0 270.0 90.0 267.0 3.0 90.0 93.2 3.2 7. BD ( 1) C 3 - C 4 90.0 330.0 90.0 326.7 3.3 90.0 153.2 3.2 8. BD ( 2) C 3 - C 4 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 30.0 90.0 26.7 3.3 90.0 213.4 3.4 12. BD ( 1) C 5 - C 6 90.0 90.0 90.0 86.9 3.1 90.0 272.6 2.6 13. BD ( 2) C 5 - C 6 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) O 12 - H 13 90.0 150.0 90.0 152.5 2.5 -- -- -- 24. LP ( 1) O 12 -- -- 90.0 33.8 -- -- -- -- 25. LP ( 2) O 12 -- -- 0.0 0.0 -- -- -- -- 103. BD*( 2) C 1 - C 2 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 109. BD*( 2) C 3 - C 4 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) C 5 - C 6 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 46. RY*( 1) C 3 0.79 1.94 0.035 1. BD ( 1) C 1 - C 2 / 47. RY*( 2) C 3 1.33 1.40 0.039 1. BD ( 1) C 1 - C 2 / 76. RY*( 1) C 6 0.74 1.95 0.034 1. BD ( 1) C 1 - C 2 / 77. RY*( 2) C 6 0.94 1.42 0.033 1. BD ( 1) C 1 - C 2 /104. BD*( 1) C 1 - C 6 2.43 1.22 0.049 1. BD ( 1) C 1 - C 2 /106. BD*( 1) C 2 - C 3 1.89 1.23 0.043 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 2 - H 11 1.06 1.15 0.031 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 3 - H 10 1.88 1.16 0.042 1. BD ( 1) C 1 - C 2 /116. BD*( 1) C 6 - H 7 1.95 1.16 0.043 2. BD ( 2) C 1 - C 2 / 49. RY*( 4) C 3 1.26 0.98 0.034 2. BD ( 2) C 1 - C 2 / 79. RY*( 4) C 6 1.43 0.95 0.036 2. BD ( 2) C 1 - C 2 / 92. RY*( 2) O 12 0.58 1.31 0.027 2. BD ( 2) C 1 - C 2 /109. BD*( 2) C 3 - C 4 20.51 0.28 0.067 2. BD ( 2) C 1 - C 2 /114. BD*( 2) C 5 - C 6 17.87 0.27 0.063 3. BD ( 1) C 1 - C 6 / 36. RY*( 1) C 2 0.78 1.92 0.035 3. BD ( 1) C 1 - C 6 / 37. RY*( 2) C 2 0.69 1.42 0.028 3. BD ( 1) C 1 - C 6 / 66. RY*( 1) C 5 0.78 1.94 0.035 3. BD ( 1) C 1 - C 6 / 67. RY*( 2) C 5 1.33 1.40 0.039 3. BD ( 1) C 1 - C 6 /102. BD*( 1) C 1 - C 2 2.31 1.22 0.048 3. BD ( 1) C 1 - C 6 /107. BD*( 1) C 2 - H 11 1.88 1.15 0.042 3. BD ( 1) C 1 - C 6 /113. BD*( 1) C 5 - C 6 1.66 1.23 0.040 3. BD ( 1) C 1 - C 6 /115. BD*( 1) C 5 - H 8 1.78 1.16 0.041 3. BD ( 1) C 1 - C 6 /116. BD*( 1) C 6 - H 7 1.11 1.16 0.032 3. BD ( 1) C 1 - C 6 /117. BD*( 1) O 12 - H 13 1.25 0.98 0.031 4. BD ( 1) C 1 - O 12 /106. BD*( 1) C 2 - C 3 1.64 1.31 0.041 4. BD ( 1) C 1 - O 12 /113. BD*( 1) C 5 - C 6 1.22 1.31 0.036 5. BD ( 1) C 2 - C 3 / 27. RY*( 2) C 1 2.17 1.74 0.055 5. BD ( 1) C 2 - C 3 / 56. RY*( 1) C 4 0.70 1.93 0.033 5. BD ( 1) C 2 - C 3 / 57. RY*( 2) C 4 1.29 1.39 0.038 5. BD ( 1) C 2 - C 3 /102. BD*( 1) C 1 - C 2 2.06 1.21 0.045 5. BD ( 1) C 2 - C 3 /105. BD*( 1) C 1 - O 12 3.67 0.89 0.051 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 2 - H 11 1.05 1.13 0.031 5. BD ( 1) C 2 - C 3 /108. BD*( 1) C 3 - C 4 1.86 1.22 0.043 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 3 - H 10 0.85 1.15 0.028 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 4 - H 9 2.03 1.15 0.043 6. BD ( 1) C 2 - H 11 / 26. RY*( 1) C 1 0.89 1.48 0.032 6. BD ( 1) C 2 - H 11 / 46. RY*( 1) C 3 1.12 1.77 0.040 6. BD ( 1) C 2 - H 11 /102. BD*( 1) C 1 - C 2 0.57 1.06 0.022 6. BD ( 1) C 2 - H 11 /104. BD*( 1) C 1 - C 6 3.47 1.06 0.054 6. BD ( 1) C 2 - H 11 /105. BD*( 1) C 1 - O 12 0.71 0.75 0.021 6. BD ( 1) C 2 - H 11 /106. BD*( 1) C 2 - C 3 0.68 1.07 0.024 6. BD ( 1) C 2 - H 11 /108. BD*( 1) C 3 - C 4 3.11 1.07 0.052 7. BD ( 1) C 3 - C 4 / 36. RY*( 1) C 2 0.60 1.90 0.030 7. BD ( 1) C 3 - C 4 / 37. RY*( 2) C 2 1.46 1.40 0.040 7. BD ( 1) C 3 - C 4 / 66. RY*( 1) C 5 0.67 1.92 0.032 7. BD ( 1) C 3 - C 4 / 67. RY*( 2) C 5 1.39 1.38 0.039 7. BD ( 1) C 3 - C 4 /106. BD*( 1) C 2 - C 3 1.87 1.21 0.043 7. BD ( 1) C 3 - C 4 /107. BD*( 1) C 2 - H 11 2.15 1.13 0.044 7. BD ( 1) C 3 - C 4 /110. BD*( 1) C 3 - H 10 0.93 1.14 0.029 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 4 - C 5 1.87 1.21 0.043 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 4 - H 9 0.92 1.15 0.029 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 5 - H 8 2.03 1.14 0.043 8. BD ( 2) C 3 - C 4 / 39. RY*( 4) C 2 1.19 0.94 0.033 8. BD ( 2) C 3 - C 4 / 69. RY*( 4) C 5 1.11 0.98 0.032 8. BD ( 2) C 3 - C 4 /103. BD*( 2) C 1 - C 2 18.02 0.26 0.062 8. BD ( 2) C 3 - C 4 /114. BD*( 2) C 5 - C 6 20.78 0.27 0.067 9. BD ( 1) C 3 - H 10 / 36. RY*( 1) C 2 1.04 1.75 0.038 9. BD ( 1) C 3 - H 10 / 56. RY*( 1) C 4 1.09 1.77 0.039 9. BD ( 1) C 3 - H 10 /102. BD*( 1) C 1 - C 2 3.37 1.05 0.053 9. BD ( 1) C 3 - H 10 /106. BD*( 1) C 2 - C 3 0.58 1.06 0.022 9. BD ( 1) C 3 - H 10 /108. BD*( 1) C 3 - C 4 0.58 1.07 0.022 9. BD ( 1) C 3 - H 10 /111. BD*( 1) C 4 - C 5 3.23 1.07 0.052 10. BD ( 1) C 4 - C 5 / 46. RY*( 1) C 3 0.64 1.92 0.031 10. BD ( 1) C 4 - C 5 / 47. RY*( 2) C 3 1.41 1.38 0.039 10. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 6 0.73 1.93 0.034 10. BD ( 1) C 4 - C 5 / 77. RY*( 2) C 6 1.36 1.40 0.039 10. BD ( 1) C 4 - C 5 /108. BD*( 1) C 3 - C 4 1.87 1.21 0.043 10. BD ( 1) C 4 - C 5 /110. BD*( 1) C 3 - H 10 2.04 1.14 0.043 10. BD ( 1) C 4 - C 5 /112. BD*( 1) C 4 - H 9 0.93 1.15 0.029 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 5 - C 6 1.81 1.21 0.042 10. BD ( 1) C 4 - C 5 /115. BD*( 1) C 5 - H 8 0.93 1.14 0.029 10. BD ( 1) C 4 - C 5 /116. BD*( 1) C 6 - H 7 2.02 1.14 0.043 11. BD ( 1) C 4 - H 9 / 46. RY*( 1) C 3 1.08 1.76 0.039 11. BD ( 1) C 4 - H 9 / 66. RY*( 1) C 5 1.08 1.76 0.039 11. BD ( 1) C 4 - H 9 /106. BD*( 1) C 2 - C 3 3.28 1.06 0.053 11. BD ( 1) C 4 - H 9 /108. BD*( 1) C 3 - C 4 0.59 1.06 0.022 11. BD ( 1) C 4 - H 9 /111. BD*( 1) C 4 - C 5 0.58 1.06 0.022 11. BD ( 1) C 4 - H 9 /113. BD*( 1) C 5 - C 6 3.24 1.06 0.052 12. BD ( 1) C 5 - C 6 / 26. RY*( 1) C 1 2.08 1.62 0.052 12. BD ( 1) C 5 - C 6 / 56. RY*( 1) C 4 0.69 1.93 0.033 12. BD ( 1) C 5 - C 6 / 57. RY*( 2) C 4 1.31 1.39 0.038 12. BD ( 1) C 5 - C 6 /104. BD*( 1) C 1 - C 6 2.02 1.20 0.044 12. BD ( 1) C 5 - C 6 /105. BD*( 1) C 1 - O 12 4.66 0.89 0.058 12. BD ( 1) C 5 - C 6 /111. BD*( 1) C 4 - C 5 1.84 1.22 0.042 12. BD ( 1) C 5 - C 6 /112. BD*( 1) C 4 - H 9 2.06 1.15 0.044 12. BD ( 1) C 5 - C 6 /115. BD*( 1) C 5 - H 8 0.81 1.15 0.027 12. BD ( 1) C 5 - C 6 /116. BD*( 1) C 6 - H 7 1.03 1.15 0.031 13. BD ( 2) C 5 - C 6 / 59. RY*( 4) C 4 1.42 1.08 0.038 13. BD ( 2) C 5 - C 6 /103. BD*( 2) C 1 - C 2 21.05 0.26 0.068 13. BD ( 2) C 5 - C 6 /109. BD*( 2) C 3 - C 4 17.72 0.27 0.062 14. BD ( 1) C 5 - H 8 / 56. RY*( 1) C 4 1.09 1.77 0.039 14. BD ( 1) C 5 - H 8 / 76. RY*( 1) C 6 1.08 1.78 0.039 14. BD ( 1) C 5 - H 8 /104. BD*( 1) C 1 - C 6 3.49 1.05 0.054 14. BD ( 1) C 5 - H 8 /108. BD*( 1) C 3 - C 4 3.23 1.07 0.052 14. BD ( 1) C 5 - H 8 /111. BD*( 1) C 4 - C 5 0.58 1.07 0.022 14. BD ( 1) C 5 - H 8 /113. BD*( 1) C 5 - C 6 0.62 1.06 0.023 15. BD ( 1) C 6 - H 7 / 26. RY*( 1) C 1 0.53 1.47 0.025 15. BD ( 1) C 6 - H 7 / 27. RY*( 2) C 1 0.78 1.59 0.031 15. BD ( 1) C 6 - H 7 / 66. RY*( 1) C 5 1.03 1.76 0.038 15. BD ( 1) C 6 - H 7 /102. BD*( 1) C 1 - C 2 3.54 1.05 0.054 15. BD ( 1) C 6 - H 7 /104. BD*( 1) C 1 - C 6 0.59 1.05 0.022 15. BD ( 1) C 6 - H 7 /111. BD*( 1) C 4 - C 5 3.26 1.06 0.053 15. BD ( 1) C 6 - H 7 /113. BD*( 1) C 5 - C 6 0.66 1.06 0.024 16. BD ( 1) O 12 - H 13 / 26. RY*( 1) C 1 1.26 1.62 0.040 16. BD ( 1) O 12 - H 13 /104. BD*( 1) C 1 - C 6 2.84 1.20 0.052 17. CR ( 1) C 1 / 37. RY*( 2) C 2 1.46 10.87 0.113 17. CR ( 1) C 1 / 77. RY*( 2) C 6 1.37 10.87 0.109 17. CR ( 1) C 1 /102. BD*( 1) C 1 - C 2 0.81 10.67 0.084 17. CR ( 1) C 1 /104. BD*( 1) C 1 - C 6 0.68 10.67 0.076 17. CR ( 1) C 1 /105. BD*( 1) C 1 - O 12 2.77 10.36 0.152 17. CR ( 1) C 1 /106. BD*( 1) C 2 - C 3 0.59 10.68 0.071 17. CR ( 1) C 1 /107. BD*( 1) C 2 - H 11 0.63 10.60 0.073 17. CR ( 1) C 1 /113. BD*( 1) C 5 - C 6 0.54 10.68 0.068 17. CR ( 1) C 1 /116. BD*( 1) C 6 - H 7 0.62 10.61 0.072 18. CR ( 1) C 2 / 26. RY*( 1) C 1 2.36 11.01 0.144 18. CR ( 1) C 2 / 47. RY*( 2) C 3 1.60 10.77 0.117 18. CR ( 1) C 2 /104. BD*( 1) C 1 - C 6 0.86 10.59 0.085 18. CR ( 1) C 2 /105. BD*( 1) C 1 - O 12 0.57 10.28 0.069 18. CR ( 1) C 2 /108. BD*( 1) C 3 - C 4 0.63 10.60 0.073 18. CR ( 1) C 2 /110. BD*( 1) C 3 - H 10 0.58 10.53 0.070 19. CR ( 1) C 3 / 37. RY*( 2) C 2 1.33 10.79 0.107 19. CR ( 1) C 3 / 57. RY*( 2) C 4 1.52 10.78 0.114 19. CR ( 1) C 3 /102. BD*( 1) C 1 - C 2 0.69 10.60 0.077 19. CR ( 1) C 3 /107. BD*( 1) C 2 - H 11 0.62 10.52 0.072 19. CR ( 1) C 3 /111. BD*( 1) C 4 - C 5 0.64 10.61 0.074 19. CR ( 1) C 3 /112. BD*( 1) C 4 - H 9 0.60 10.54 0.071 20. CR ( 1) C 4 / 47. RY*( 2) C 3 1.47 10.77 0.112 20. CR ( 1) C 4 / 67. RY*( 2) C 5 1.50 10.77 0.113 20. CR ( 1) C 4 /106. BD*( 1) C 2 - C 3 0.64 10.60 0.074 20. CR ( 1) C 4 /110. BD*( 1) C 3 - H 10 0.61 10.53 0.071 20. CR ( 1) C 4 /113. BD*( 1) C 5 - C 6 0.63 10.60 0.073 20. CR ( 1) C 4 /115. BD*( 1) C 5 - H 8 0.60 10.53 0.071 21. CR ( 1) C 5 / 57. RY*( 2) C 4 1.52 10.78 0.114 21. CR ( 1) C 5 / 77. RY*( 2) C 6 1.44 10.79 0.111 21. CR ( 1) C 5 /104. BD*( 1) C 1 - C 6 0.72 10.59 0.078 21. CR ( 1) C 5 /108. BD*( 1) C 3 - C 4 0.64 10.61 0.074 21. CR ( 1) C 5 /112. BD*( 1) C 4 - H 9 0.60 10.54 0.071 21. CR ( 1) C 5 /116. BD*( 1) C 6 - H 7 0.57 10.54 0.069 22. CR ( 1) C 6 / 27. RY*( 2) C 1 2.26 11.13 0.142 22. CR ( 1) C 6 / 67. RY*( 2) C 5 1.56 10.77 0.116 22. CR ( 1) C 6 /102. BD*( 1) C 1 - C 2 0.81 10.59 0.083 22. CR ( 1) C 6 /105. BD*( 1) C 1 - O 12 1.03 10.28 0.092 22. CR ( 1) C 6 /111. BD*( 1) C 4 - C 5 0.64 10.60 0.074 22. CR ( 1) C 6 /115. BD*( 1) C 5 - H 8 0.57 10.53 0.069 23. CR ( 1) O 12 / 26. RY*( 1) C 1 1.02 19.96 0.128 24. LP ( 1) O 12 / 26. RY*( 1) C 1 1.85 1.55 0.048 24. LP ( 1) O 12 / 29. RY*( 4) C 1 0.54 2.44 0.033 24. LP ( 1) O 12 /102. BD*( 1) C 1 - C 2 4.25 1.13 0.062 25. LP ( 2) O 12 / 28. RY*( 3) C 1 1.17 2.03 0.044 25. LP ( 2) O 12 /103. BD*( 2) C 1 - C 2 17.71 0.31 0.072 103. BD*( 2) C 1 - C 2 / 28. RY*( 3) C 1 0.61 1.71 0.066 103. BD*( 2) C 1 - C 2 / 39. RY*( 4) C 2 2.19 0.68 0.079 103. BD*( 2) C 1 - C 2 / 79. RY*( 4) C 6 0.58 0.68 0.041 109. BD*( 2) C 3 - C 4 / 49. RY*( 4) C 3 1.81 0.70 0.077 109. BD*( 2) C 3 - C 4 / 58. RY*( 3) C 4 0.62 1.77 0.071 109. BD*( 2) C 3 - C 4 / 59. RY*( 4) C 4 0.93 0.81 0.059 114. BD*( 2) C 5 - C 6 / 69. RY*( 4) C 5 1.93 0.71 0.080 114. BD*( 2) C 5 - C 6 / 79. RY*( 4) C 6 1.52 0.68 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6O) 1. BD ( 1) C 1 - C 2 1.98420 -0.68930 104(g),116(v),110(v),106(g) 47(v),107(g),77(v),46(v) 76(v) 2. BD ( 2) C 1 - C 2 1.65787 -0.24669 109(v),114(v),79(v),49(v) 92(v) 3. BD ( 1) C 1 - C 6 1.98063 -0.69044 102(g),107(v),115(v),113(g) 67(v),117(v),116(g),36(v) 66(v),37(v) 4. BD ( 1) C 1 - O 12 1.99359 -0.76387 106(v),113(v) 5. BD ( 1) C 2 - C 3 1.97755 -0.67342 105(v),27(v),102(g),112(v) 108(g),57(v),107(g),110(g) 56(v) 6. BD ( 1) C 2 - H 11 1.98142 -0.52501 104(v),108(v),46(v),26(v) 105(v),106(g),102(g) 7. BD ( 1) C 3 - C 4 1.98331 -0.67020 107(v),115(v),106(g),111(g) 37(v),67(v),110(g),112(g) 66(v),36(v) 8. BD ( 2) C 3 - C 4 1.67242 -0.23731 114(v),103(v),39(v),69(v) 9. BD ( 1) C 3 - H 10 1.98400 -0.52115 102(v),111(v),56(v),36(v) 108(g),106(g) 10. BD ( 1) C 4 - C 5 1.98360 -0.67002 110(v),116(v),108(g),113(g) 47(v),77(v),115(g),112(g) 76(v),46(v) 11. BD ( 1) C 4 - H 9 1.98424 -0.51642 106(v),113(v),66(v),46(v) 108(g),111(g) 12. BD ( 1) C 5 - C 6 1.97616 -0.67242 105(v),26(v),112(v),104(g) 111(g),57(v),116(g),115(g) 56(v) 13. BD ( 2) C 5 - C 6 1.68724 -0.23967 103(v),109(v),59(v) 14. BD ( 1) C 5 - H 8 1.98338 -0.52084 104(v),108(v),56(v),76(v) 113(g),111(g) 15. BD ( 1) C 6 - H 7 1.98132 -0.51582 102(v),111(v),66(v),27(v) 113(g),104(g),26(v) 16. BD ( 1) O 12 - H 13 1.99153 -0.67099 104(v),26(v) 17. CR ( 1) C 1 1.99863 -10.13958 105(g),37(v),77(v),102(g) 104(g),107(v),116(v),106(v) 113(v) 18. CR ( 1) C 2 1.99903 -10.05875 26(v),47(v),104(v),108(v) 105(v),110(v) 19. CR ( 1) C 3 1.99915 -10.06174 57(v),37(v),102(v),111(v) 107(v),112(v) 20. CR ( 1) C 4 1.99915 -10.05481 67(v),47(v),106(v),113(v) 110(v),115(v) 21. CR ( 1) C 5 1.99915 -10.06236 57(v),77(v),104(v),108(v) 112(v),116(v) 22. CR ( 1) C 6 1.99902 -10.05892 27(v),67(v),105(v),102(v) 111(v),115(v) 23. CR ( 1) O 12 1.99983 -19.00727 26(v) 24. LP ( 1) O 12 1.98459 -0.59457 102(v),26(v),29(v) 25. LP ( 2) O 12 1.90687 -0.29031 103(v),28(v) 26. RY*( 1) C 1 0.00633 0.95129 27. RY*( 2) C 1 0.00412 1.06964 28. RY*( 3) C 1 0.00166 1.73684 29. RY*( 4) C 1 0.00095 1.84697 30. RY*( 5) C 1 0.00071 1.90001 31. RY*( 6) C 1 0.00031 1.93695 32. RY*( 7) C 1 0.00015 1.85179 33. RY*( 8) C 1 0.00009 0.80313 34. RY*( 9) C 1 0.00006 3.65639 35. RY*( 10) C 1 0.00001 2.73525 36. RY*( 1) C 2 0.00386 1.22760 37. RY*( 2) C 2 0.00278 0.72566 38. RY*( 3) C 2 0.00059 1.92607 39. RY*( 4) C 2 0.00037 0.70674 40. RY*( 5) C 2 0.00034 1.22491 41. RY*( 6) C 2 0.00010 2.19015 42. RY*( 7) C 2 0.00005 3.32259 43. RY*( 8) C 2 0.00002 3.02339 44. RY*( 9) C 2 0.00001 1.71042 45. RY*( 10) C 2 0.00001 2.30263 46. RY*( 1) C 3 0.00462 1.24694 47. RY*( 2) C 3 0.00273 0.71185 48. RY*( 3) C 3 0.00069 1.92026 49. RY*( 4) C 3 0.00032 0.73244 50. RY*( 5) C 3 0.00020 1.06185 51. RY*( 6) C 3 0.00009 2.32298 52. RY*( 7) C 3 0.00004 3.37321 53. RY*( 8) C 3 0.00002 2.35191 54. RY*( 9) C 3 0.00000 1.68259 55. RY*( 10) C 3 0.00001 2.86340 56. RY*( 1) C 4 0.00453 1.25347 57. RY*( 2) C 4 0.00256 0.71503 58. RY*( 3) C 4 0.00057 1.80048 59. RY*( 4) C 4 0.00048 0.84231 60. RY*( 5) C 4 0.00016 1.08148 61. RY*( 6) C 4 0.00009 2.33092 62. RY*( 7) C 4 0.00004 3.45434 63. RY*( 8) C 4 0.00000 1.70507 64. RY*( 9) C 4 0.00001 2.21711 65. RY*( 10) C 4 0.00000 2.90232 66. RY*( 1) C 5 0.00452 1.24714 67. RY*( 2) C 5 0.00269 0.71171 68. RY*( 3) C 5 0.00069 1.92501 69. RY*( 4) C 5 0.00030 0.74210 70. RY*( 5) C 5 0.00019 1.09625 71. RY*( 6) C 5 0.00009 2.33935 72. RY*( 7) C 5 0.00004 3.48264 73. RY*( 8) C 5 0.00001 2.14375 74. RY*( 9) C 5 0.00000 1.66976 75. RY*( 10) C 5 0.00001 2.91695 76. RY*( 1) C 6 0.00420 1.25708 77. RY*( 2) C 6 0.00259 0.72837 78. RY*( 3) C 6 0.00058 1.89820 79. RY*( 4) C 6 0.00042 0.70579 80. RY*( 5) C 6 0.00022 1.09173 81. RY*( 6) C 6 0.00008 2.35533 82. RY*( 7) C 6 0.00004 3.21881 83. RY*( 8) C 6 0.00002 2.35315 84. RY*( 9) C 6 0.00002 1.74784 85. RY*( 10) C 6 0.00001 3.02321 86. RY*( 1) H 7 0.00108 0.57624 87. RY*( 1) H 8 0.00072 0.56332 88. RY*( 1) H 9 0.00075 0.56722 89. RY*( 1) H 10 0.00077 0.56258 90. RY*( 1) H 11 0.00092 0.57287 91. RY*( 1) O 12 0.00098 1.25833 92. RY*( 2) O 12 0.00073 1.05910 93. RY*( 3) O 12 0.00012 1.85091 94. RY*( 4) O 12 0.00004 1.55832 95. RY*( 5) O 12 0.00001 2.99754 96. RY*( 6) O 12 0.00001 1.99932 97. RY*( 7) O 12 0.00001 1.77457 98. RY*( 8) O 12 0.00000 1.80970 99. RY*( 9) O 12 0.00001 2.64724 100. RY*( 10) O 12 0.00001 2.07764 101. RY*( 1) H 13 0.00132 0.65053 102. BD*( 1) C 1 - C 2 0.02167 0.53359 103. BD*( 2) C 1 - C 2 0.38057 0.02306 114(v),109(v),39(g),28(g) 79(v) 104. BD*( 1) C 1 - C 6 0.01871 0.53230 105. BD*( 1) C 1 - O 12 0.03000 0.22072 106. BD*( 1) C 2 - C 3 0.01411 0.54209 107. BD*( 1) C 2 - H 11 0.01069 0.46048 108. BD*( 1) C 3 - C 4 0.01330 0.54418 109. BD*( 2) C 3 - C 4 0.34450 0.02923 114(v),103(v),49(g),59(g) 58(g) 110. BD*( 1) C 3 - H 10 0.01022 0.47248 111. BD*( 1) C 4 - C 5 0.01353 0.54427 112. BD*( 1) C 4 - H 9 0.01041 0.47538 113. BD*( 1) C 5 - C 6 0.01153 0.54364 114. BD*( 2) C 5 - C 6 0.34226 0.02798 109(v),103(v),69(g),79(g) 115. BD*( 1) C 5 - H 8 0.00984 0.47374 116. BD*( 1) C 6 - H 7 0.01071 0.47413 117. BD*( 1) O 12 - H 13 0.00617 0.29213 ------------------------------- Total Lewis 48.68789 ( 97.3758%) Valence non-Lewis 1.24822 ( 2.4964%) Rydberg non-Lewis 0.06389 ( 0.1278%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C6H6O1\AVANAARTSEN\03-Mar-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\Phenol\\0,1\C\C,1,1.4245\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,0.,0\ C,4,1.4245,3,120.,2,0.,0\C,5,1.4245,4,120.,3,0.,0\H,6,1.09,5,120.,4,-1 80.,0\H,5,1.09,4,120.,3,180.,0\H,4,1.09,3,120.,2,180.,0\H,3,1.09,2,120 .,1,179.9999985,0\H,2,1.09,1,120.,6,180.,0\O,1,1.5,2,120.,3,-179.99999 91,0\H,12,1.05,1,120.,2,0.,0\\Version=ES64L-G16RevB.01\State=1-A'\HF=- 307.4389335\RMSD=1.882e-09\Dipole=-0.1435899,0.,0.5269684\Quadrupole=5 .0957058,-4.4385921,-0.6571137,0.,-2.4181736,0.\PG=CS [SG(C6H6O1)]\\@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 0 minutes 36.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:33:51 2019.